REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3nch_1_C DATA FIRST_RESID 2 DATA SEQUENCE SRDLQNHLLF ETATEVANRV GGIYSVLKSK APITVAQYKD HYHLIGPLNK DATA SEQUENCE ATYQNEVDIL DWKKPEAFSD EMRPVQHALQ TMESRGVHFV YGRWLIEGAP DATA SEQUENCE KVILFDLDSV RGYSNEWKGD LWSLVGIPSP ENDFETNDAI LLGYTVAWFL DATA SEQUENCE GEVAHLDSQH AIVAHFHEWL AGVALPLCRK RRIDVVTIFT THATLLGRYL DATA SEQUENCE CASGXXDFYN CLESVDVDHE AGRFGIYHRY CIERAAAHSA DVFTTVSQIT DATA SEQUENCE AFEAEHLLKR KPDGILPNGL NVIKFQXXXX XXNLHALKKE KINDFVRGHF DATA SEQUENCE HGCFDFDLDN TLYFFIAGRY EYKNKGADMF IEALARLNYR LKVSGSKKTV DATA SEQUENCE VAFIVMPAKN NSFTVEALKG QAEVRALENT VHEVTTSIGK RIFDHAIRYP DATA SEQUENCE XXXXXXXXXX XXGELLKSSD KVMLKRRILA LRRPEGQLPP IVTHNMVDDA DATA SEQUENCE NDLILNKIRQ VQLFNSPSDR VKMIFHPEFL NANNPILGLD YDEFVRGCHL DATA SEQUENCE GVFPSYYEPW GYTPAECTVM GVPSITTNVS GFGSYMEDLX XXXXAKDYGI DATA SEQUENCE YIVDRRFKAP DESVEQLVDY MEEFVKKTAA QAINQRNRTE RLSDLLDWKR DATA SEQUENCE MGLEYVKARQ LALRRGYPDQ FRELVGEELN DSNMDALA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.546 174.600 -0.089 0.000 1.055 2 S CA 0.000 58.161 58.200 -0.065 0.000 1.107 2 S CB 0.000 63.173 63.200 -0.044 0.000 0.593 3 R N 1.526 121.945 120.500 -0.134 0.000 2.514 3 R HA 0.436 4.858 4.340 0.137 0.000 0.296 3 R C -2.049 174.173 176.300 -0.130 0.000 1.012 3 R CA -0.292 55.715 56.100 -0.154 0.000 0.897 3 R CB 1.113 31.259 30.300 -0.257 0.000 1.184 3 R HN 0.155 nan 8.270 nan 0.000 0.440 4 D N 4.967 125.334 120.400 -0.055 0.000 2.338 4 D HA 0.043 4.765 4.640 0.137 0.000 0.255 4 D C 1.008 177.361 176.300 0.090 0.000 1.237 4 D CA 0.085 54.087 54.000 0.004 0.000 0.883 4 D CB 0.951 41.755 40.800 0.006 0.000 1.087 4 D HN 0.564 nan 8.370 nan 0.000 0.485 5 L N 2.859 124.131 121.223 0.081 0.000 2.156 5 L HA -0.133 4.289 4.340 0.137 0.000 0.208 5 L C 2.233 179.254 176.870 0.253 0.000 1.095 5 L CA 0.633 55.574 54.840 0.169 0.000 0.770 5 L CB -0.230 41.919 42.059 0.150 0.000 0.914 5 L HN 0.430 nan 8.230 nan 0.000 0.439 6 Q N 1.413 121.306 119.800 0.156 0.000 1.965 6 Q HA -0.160 4.262 4.340 0.137 0.000 0.200 6 Q C 0.943 177.042 176.000 0.166 0.000 0.981 6 Q CA 1.478 57.365 55.803 0.140 0.000 0.834 6 Q CB 0.023 28.787 28.738 0.043 0.000 0.900 6 Q HN 0.585 nan 8.270 nan 0.000 0.426 7 N N 0.598 119.385 118.700 0.145 0.000 2.645 7 N HA 0.131 4.953 4.740 0.137 0.000 0.233 7 N C -1.136 174.571 175.510 0.329 0.000 1.058 7 N CA -0.499 52.642 53.050 0.151 0.000 0.942 7 N CB 0.355 38.928 38.487 0.143 0.000 1.210 7 N HN 0.275 nan 8.380 nan 0.000 0.512 8 H N 1.027 120.284 119.070 0.310 0.000 2.737 8 H HA 0.583 5.217 4.556 0.131 0.000 0.358 8 H C -0.752 174.754 175.328 0.297 0.000 1.187 8 H CA -1.228 55.011 56.048 0.320 0.000 1.221 8 H CB 0.951 30.883 29.762 0.284 0.000 1.799 8 H HN 0.223 nan 8.280 nan 0.000 0.568 9 L N 1.105 122.515 121.223 0.312 0.000 2.334 9 L HA 0.390 4.812 4.340 0.137 0.000 0.275 9 L C -0.896 176.051 176.870 0.130 0.000 1.036 9 L CA -1.194 53.702 54.840 0.094 0.000 0.807 9 L CB 1.331 43.316 42.059 -0.123 0.000 1.231 9 L HN 0.426 nan 8.230 nan 0.000 0.438 10 L N 2.500 123.642 121.223 -0.135 0.000 2.325 10 L HA 0.574 4.996 4.340 0.137 0.000 0.281 10 L C -1.323 175.356 176.870 -0.319 0.000 1.004 10 L CA 0.142 54.901 54.840 -0.136 0.000 0.823 10 L CB 1.063 42.898 42.059 -0.372 0.000 1.236 10 L HN 0.230 nan 8.230 nan 0.000 0.415 11 F N 3.322 123.329 119.950 0.095 0.000 2.449 11 F HA 0.487 5.098 4.527 0.140 0.000 0.342 11 F C 0.176 175.939 175.800 -0.061 0.000 1.127 11 F CA -0.514 57.495 58.000 0.014 0.000 0.975 11 F CB 1.660 40.690 39.000 0.050 0.000 1.146 11 F HN 0.444 nan 8.300 nan 0.000 0.444 12 E N 2.122 122.348 120.200 0.043 0.000 2.155 12 E HA 0.417 4.849 4.350 0.137 0.000 0.264 12 E C -1.178 175.390 176.600 -0.053 0.000 0.886 12 E CA -0.472 55.935 56.400 0.013 0.000 0.752 12 E CB 1.170 30.945 29.700 0.125 0.000 1.133 12 E HN 0.549 nan 8.360 nan 0.000 0.414 13 T N 2.213 116.679 114.554 -0.145 0.000 2.794 13 T HA 0.771 5.203 4.350 0.137 0.000 0.280 13 T C -0.778 173.979 174.700 0.095 0.000 0.987 13 T CA -0.542 61.507 62.100 -0.084 0.000 0.993 13 T CB 1.473 70.210 68.868 -0.219 0.000 0.939 13 T HN 0.518 nan 8.240 nan 0.000 0.449 14 A N 1.883 124.747 122.820 0.073 0.000 2.608 14 A HA 0.628 5.030 4.320 0.137 0.000 0.292 14 A C 0.911 178.502 177.584 0.011 0.000 1.066 14 A CA -0.783 51.308 52.037 0.090 0.000 0.676 14 A CB 0.556 19.597 19.000 0.068 0.000 1.277 14 A HN 0.599 nan 8.150 nan 0.000 0.413 15 T N 0.324 114.876 114.554 -0.003 0.000 2.962 15 T HA -0.047 4.385 4.350 0.137 0.000 0.270 15 T C 1.053 175.726 174.700 -0.044 0.000 1.088 15 T CA 2.222 64.303 62.100 -0.031 0.000 1.127 15 T CB -0.085 68.748 68.868 -0.059 0.000 0.883 15 T HN 0.664 nan 8.240 nan 0.000 0.493 16 E N 0.820 120.991 120.200 -0.048 0.000 2.489 16 E HA 0.070 4.502 4.350 0.137 0.000 0.193 16 E C 2.110 178.623 176.600 -0.145 0.000 1.057 16 E CA -0.100 56.286 56.400 -0.023 0.000 0.866 16 E CB -0.321 29.407 29.700 0.045 0.000 0.916 16 E HN 0.453 nan 8.360 nan 0.000 0.500 17 V N -0.449 119.303 119.914 -0.271 0.000 2.227 17 V HA -0.275 3.927 4.120 0.137 0.000 0.249 17 V C 1.607 177.056 176.094 -1.076 0.000 1.046 17 V CA 1.933 63.873 62.300 -0.600 0.000 1.015 17 V CB -0.890 30.632 31.823 -0.501 0.000 0.648 17 V HN 0.196 nan 8.190 nan 0.000 0.460 18 A N 2.200 124.544 122.820 -0.794 0.000 3.003 18 A HA 0.593 4.995 4.320 0.137 0.000 0.301 18 A C 0.317 177.789 177.584 -0.187 0.000 1.280 18 A CA 0.099 51.659 52.037 -0.796 0.000 0.973 18 A CB -1.531 17.032 19.000 -0.730 0.000 1.110 18 A HN 1.086 nan 8.150 nan 0.000 0.590 19 N N -1.457 117.244 118.700 0.002 0.000 2.493 19 N HA 0.233 5.055 4.740 0.137 0.000 0.279 19 N C -0.853 174.795 175.510 0.228 0.000 1.082 19 N CA -0.743 52.388 53.050 0.135 0.000 0.963 19 N CB 0.972 39.479 38.487 0.035 0.000 1.627 19 N HN 0.108 nan 8.380 nan 0.000 0.499 20 R N 2.961 123.477 120.500 0.025 0.000 2.351 20 R HA 0.252 4.674 4.340 0.137 0.000 0.321 20 R C -0.722 175.511 176.300 -0.111 0.000 1.182 20 R CA -0.042 55.881 56.100 -0.295 0.000 1.011 20 R CB 0.273 30.180 30.300 -0.654 0.000 1.048 20 R HN 0.636 nan 8.270 nan 0.000 0.490 21 V N 2.673 122.576 119.914 -0.018 0.000 3.440 21 V HA 0.340 4.542 4.120 0.137 0.000 0.301 21 V C 0.279 176.386 176.094 0.020 0.000 1.555 21 V CA 0.210 62.511 62.300 0.002 0.000 1.095 21 V CB 1.008 32.841 31.823 0.016 0.000 0.936 21 V HN 0.903 nan 8.190 nan 0.000 0.452 22 G N -1.038 107.781 108.800 0.032 0.000 2.349 22 G HA2 0.452 4.494 3.960 0.137 0.000 0.294 22 G HA3 0.452 4.494 3.960 0.137 0.000 0.294 22 G C 0.571 175.522 174.900 0.086 0.000 1.380 22 G CA 0.216 45.348 45.100 0.054 0.000 0.811 22 G HN 0.113 nan 8.290 nan 0.000 0.519 23 G N -0.323 108.540 108.800 0.106 0.000 2.421 23 G HA2 -0.099 3.943 3.960 0.137 0.000 0.216 23 G HA3 -0.099 3.943 3.960 0.137 0.000 0.216 23 G C 1.808 176.805 174.900 0.161 0.000 1.171 23 G CA 1.344 46.544 45.100 0.167 0.000 0.775 23 G HN 0.642 nan 8.290 nan 0.000 0.543 24 I N -0.327 120.262 120.570 0.031 0.000 2.229 24 I HA -0.333 3.919 4.170 0.137 0.000 0.250 24 I C 2.405 178.547 176.117 0.041 0.000 1.096 24 I CA 1.659 62.901 61.300 -0.097 0.000 1.358 24 I CB -0.352 37.480 38.000 -0.279 0.000 1.047 24 I HN 0.338 nan 8.210 nan 0.000 0.422 25 Y N 1.418 121.716 120.300 -0.003 0.000 2.102 25 Y HA -0.373 4.260 4.550 0.138 0.000 0.280 25 Y C 2.777 178.743 175.900 0.110 0.000 1.178 25 Y CA 2.209 60.355 58.100 0.078 0.000 1.146 25 Y CB -0.165 38.340 38.460 0.075 0.000 0.968 25 Y HN 0.069 nan 8.280 nan 0.000 0.504 26 S N -0.539 115.398 115.700 0.394 0.000 2.368 26 S HA -0.185 4.367 4.470 0.137 0.000 0.225 26 S C 1.991 176.700 174.600 0.181 0.000 1.030 26 S CA 1.272 59.619 58.200 0.244 0.000 0.999 26 S CB -0.586 62.661 63.200 0.079 0.000 0.844 26 S HN 0.355 nan 8.310 nan 0.000 0.459 27 V N 2.487 122.549 119.914 0.247 0.000 2.233 27 V HA -0.183 4.019 4.120 0.137 0.000 0.247 27 V C 2.219 178.324 176.094 0.018 0.000 1.050 27 V CA 1.674 64.141 62.300 0.279 0.000 1.010 27 V CB -0.856 31.111 31.823 0.239 0.000 0.637 27 V HN 0.438 nan 8.190 nan 0.000 0.444 28 L N -0.076 121.095 121.223 -0.087 0.000 2.127 28 L HA -0.236 4.186 4.340 0.137 0.000 0.211 28 L C 2.602 179.374 176.870 -0.164 0.000 1.089 28 L CA 1.972 56.731 54.840 -0.135 0.000 0.757 28 L CB -0.698 41.329 42.059 -0.054 0.000 0.899 28 L HN 0.401 nan 8.230 nan 0.000 0.434 29 K N 0.406 120.672 120.400 -0.224 0.000 2.031 29 K HA -0.150 4.252 4.320 0.137 0.000 0.205 29 K C 2.312 178.690 176.600 -0.369 0.000 1.049 29 K CA 1.699 57.667 56.287 -0.531 0.000 0.939 29 K CB 0.046 32.254 32.500 -0.488 0.000 0.717 29 K HN 0.336 nan 8.250 nan 0.000 0.438 30 S N 0.076 115.685 115.700 -0.150 0.000 2.470 30 S HA -0.024 4.528 4.470 0.137 0.000 0.225 30 S C 1.799 176.247 174.600 -0.253 0.000 1.006 30 S CA 0.533 58.729 58.200 -0.006 0.000 0.934 30 S CB 0.093 63.484 63.200 0.318 0.000 0.778 30 S HN 0.278 nan 8.310 nan 0.000 0.517 31 K N 1.016 120.997 120.400 -0.699 0.000 2.400 31 K HA 0.310 4.712 4.320 0.137 0.000 0.194 31 K C 2.047 178.183 176.600 -0.774 0.000 1.033 31 K CA 0.559 55.980 56.287 -1.442 0.000 1.021 31 K CB -0.367 31.054 32.500 -1.798 0.000 0.808 31 K HN 0.408 nan 8.250 nan 0.000 0.505 32 A N 2.481 125.006 122.820 -0.491 0.000 1.849 32 A HA -0.131 4.271 4.320 0.137 0.000 0.217 32 A C -0.683 176.728 177.584 -0.288 0.000 1.202 32 A CA 1.387 53.227 52.037 -0.328 0.000 0.629 32 A CB -1.656 17.151 19.000 -0.322 0.000 0.834 32 A HN 0.265 nan 8.150 nan 0.000 0.447 33 P HA -0.151 nan 4.420 nan 0.000 0.216 33 P C 1.385 178.590 177.300 -0.159 0.000 1.150 33 P CA 1.019 64.018 63.100 -0.168 0.000 0.843 33 P CB -0.061 31.564 31.700 -0.124 0.000 0.787 34 I N -0.541 119.912 120.570 -0.195 0.000 2.353 34 I HA -0.153 4.099 4.170 0.137 0.000 0.248 34 I C 2.146 178.141 176.117 -0.204 0.000 1.119 34 I CA 1.912 63.116 61.300 -0.160 0.000 1.417 34 I CB -1.371 36.564 38.000 -0.108 0.000 1.078 34 I HN 0.034 nan 8.210 nan 0.000 0.421 35 T N -2.712 111.643 114.554 -0.331 0.000 2.942 35 T HA -0.045 4.387 4.350 0.137 0.000 0.265 35 T C 1.883 176.411 174.700 -0.287 0.000 1.062 35 T CA 1.233 63.109 62.100 -0.374 0.000 1.139 35 T CB -0.808 67.610 68.868 -0.751 0.000 0.883 35 T HN 0.075 nan 8.240 nan 0.000 0.468 36 V N 1.656 121.429 119.914 -0.235 0.000 2.913 36 V HA 0.105 4.307 4.120 0.137 0.000 0.260 36 V C 3.068 179.113 176.094 -0.081 0.000 1.098 36 V CA 1.239 63.480 62.300 -0.098 0.000 1.121 36 V CB -1.149 30.637 31.823 -0.062 0.000 0.714 36 V HN 0.716 nan 8.190 nan 0.000 0.487 37 A N -0.689 122.070 122.820 -0.102 0.000 1.975 37 A HA -0.167 4.235 4.320 0.137 0.000 0.215 37 A C 2.201 179.714 177.584 -0.118 0.000 1.170 37 A CA 1.386 53.367 52.037 -0.094 0.000 0.656 37 A CB -0.238 18.711 19.000 -0.085 0.000 0.821 37 A HN 0.557 nan 8.150 nan 0.000 0.449 38 Q N -2.475 117.245 119.800 -0.133 0.000 2.302 38 Q HA -0.031 4.391 4.340 0.137 0.000 0.202 38 Q C 1.085 176.843 176.000 -0.405 0.000 0.936 38 Q CA 1.116 56.769 55.803 -0.251 0.000 0.886 38 Q CB 0.028 28.613 28.738 -0.256 0.000 0.986 38 Q HN 0.740 nan 8.270 nan 0.000 0.487 39 Y N -0.804 119.376 120.300 -0.200 0.000 2.526 39 Y HA 0.203 4.828 4.550 0.125 0.000 0.265 39 Y C 0.850 176.651 175.900 -0.166 0.000 1.092 39 Y CA -0.113 57.874 58.100 -0.189 0.000 1.277 39 Y CB 0.765 39.137 38.460 -0.146 0.000 1.228 39 Y HN -0.084 nan 8.280 nan 0.000 0.507 40 K N 0.213 120.623 120.400 0.016 0.000 1.779 40 K HA -0.290 4.112 4.320 0.137 0.000 0.128 40 K C 0.162 176.797 176.600 0.058 0.000 1.288 40 K CA 2.032 58.318 56.287 -0.002 0.000 0.398 40 K CB -1.377 31.084 32.500 -0.064 0.000 0.609 40 K HN 0.218 nan 8.250 nan 0.000 0.874 41 D N 0.389 120.837 120.400 0.079 0.000 2.324 41 D HA -0.006 4.716 4.640 0.137 0.000 0.235 41 D C 0.321 176.764 176.300 0.237 0.000 1.095 41 D CA 0.388 54.444 54.000 0.094 0.000 0.871 41 D CB -0.157 40.692 40.800 0.082 0.000 0.906 41 D HN 0.291 nan 8.370 nan 0.000 0.522 42 H N -0.719 118.361 119.070 0.016 0.000 2.519 42 H HA 0.115 4.753 4.556 0.138 0.000 0.289 42 H C -0.793 174.528 175.328 -0.011 0.000 1.040 42 H CA -0.147 55.908 56.048 0.012 0.000 1.165 42 H CB -0.403 29.385 29.762 0.042 0.000 1.462 42 H HN 0.132 nan 8.280 nan 0.000 0.555 43 Y N 0.367 120.581 120.300 -0.142 0.000 2.354 43 Y HA 0.419 5.060 4.550 0.152 0.000 0.330 43 Y C -1.467 174.207 175.900 -0.377 0.000 1.011 43 Y CA -1.318 56.605 58.100 -0.296 0.000 1.099 43 Y CB 0.761 39.059 38.460 -0.270 0.000 1.179 43 Y HN 0.088 nan 8.280 nan 0.000 0.442 44 H N 5.209 123.868 119.070 -0.685 0.000 2.600 44 H HA 0.574 5.213 4.556 0.137 0.000 0.357 44 H C -1.162 173.783 175.328 -0.639 0.000 1.106 44 H CA -0.683 55.050 56.048 -0.526 0.000 1.193 44 H CB 1.874 31.586 29.762 -0.084 0.000 1.594 44 H HN 0.667 nan 8.280 nan 0.000 0.526 45 L N 3.793 124.730 121.223 -0.477 0.000 2.334 45 L HA 0.433 4.855 4.340 0.137 0.000 0.277 45 L C -0.361 176.395 176.870 -0.189 0.000 1.075 45 L CA -0.270 54.385 54.840 -0.309 0.000 0.804 45 L CB 0.856 42.756 42.059 -0.264 0.000 1.174 45 L HN 0.453 nan 8.230 nan 0.000 0.438 46 I N 1.572 122.062 120.570 -0.134 0.000 2.465 46 I HA 0.726 4.978 4.170 0.137 0.000 0.291 46 I C 0.256 176.314 176.117 -0.098 0.000 1.014 46 I CA -0.278 60.947 61.300 -0.124 0.000 1.093 46 I CB 1.989 39.960 38.000 -0.049 0.000 1.267 46 I HN 0.668 nan 8.210 nan 0.000 0.431 47 G N 5.204 113.941 108.800 -0.104 0.000 2.684 47 G HA2 0.640 4.682 3.960 0.137 0.000 0.290 47 G HA3 0.640 4.682 3.960 0.137 0.000 0.290 47 G C -3.264 171.626 174.900 -0.017 0.000 1.425 47 G CA -1.323 43.735 45.100 -0.069 0.000 0.822 47 G HN 0.215 nan 8.290 nan 0.000 0.482 48 P HA 0.302 nan 4.420 nan 0.000 0.271 48 P C -0.034 177.250 177.300 -0.026 0.000 1.220 48 P CA -0.509 62.610 63.100 0.032 0.000 0.768 48 P CB 1.076 32.798 31.700 0.037 0.000 0.848 49 L N 3.516 124.717 121.223 -0.037 0.000 2.456 49 L HA 0.203 4.625 4.340 0.137 0.000 0.272 49 L C 0.397 177.234 176.870 -0.054 0.000 1.189 49 L CA 0.613 55.386 54.840 -0.111 0.000 0.846 49 L CB -0.214 41.731 42.059 -0.190 0.000 1.111 49 L HN 0.325 nan 8.230 nan 0.000 0.475 50 N N 3.754 122.439 118.700 -0.025 0.000 2.696 50 N HA 0.157 4.979 4.740 0.137 0.000 0.246 50 N C 0.174 175.767 175.510 0.138 0.000 1.057 50 N CA -0.321 52.755 53.050 0.043 0.000 0.867 50 N CB 0.676 39.189 38.487 0.044 0.000 1.141 50 N HN 0.681 nan 8.380 nan 0.000 0.517 51 K N 1.060 121.529 120.400 0.115 0.000 2.520 51 K HA -0.097 4.305 4.320 0.137 0.000 0.197 51 K C 1.374 178.113 176.600 0.231 0.000 1.043 51 K CA 1.063 57.492 56.287 0.237 0.000 0.944 51 K CB 0.230 32.803 32.500 0.122 0.000 0.770 51 K HN 0.492 nan 8.250 nan 0.000 0.480 52 A N 0.980 123.881 122.820 0.135 0.000 1.935 52 A HA -0.070 4.332 4.320 0.137 0.000 0.214 52 A C 2.111 179.715 177.584 0.033 0.000 1.178 52 A CA 1.543 53.618 52.037 0.064 0.000 0.640 52 A CB -0.123 18.898 19.000 0.035 0.000 0.825 52 A HN 0.372 nan 8.150 nan 0.000 0.447 53 T N -4.232 110.361 114.554 0.065 0.000 3.003 53 T HA 0.075 4.507 4.350 0.137 0.000 0.261 53 T C 1.398 176.107 174.700 0.016 0.000 1.003 53 T CA 0.539 62.651 62.100 0.019 0.000 0.917 53 T CB -0.608 68.278 68.868 0.031 0.000 1.084 53 T HN 0.586 nan 8.240 nan 0.000 0.522 54 Y N 1.653 121.940 120.300 -0.022 0.000 2.571 54 Y HA 0.308 4.939 4.550 0.136 0.000 0.294 54 Y C 1.820 177.710 175.900 -0.018 0.000 1.141 54 Y CA 0.287 58.366 58.100 -0.035 0.000 1.308 54 Y CB -0.407 38.022 38.460 -0.052 0.000 1.002 54 Y HN 0.216 nan 8.280 nan 0.000 0.551 55 Q N 0.402 119.799 119.800 -0.672 0.000 2.320 55 Q HA 0.070 4.492 4.340 0.137 0.000 0.201 55 Q C 0.399 176.272 176.000 -0.211 0.000 0.910 55 Q CA 0.078 55.565 55.803 -0.527 0.000 0.946 55 Q CB 0.099 28.495 28.738 -0.570 0.000 1.062 55 Q HN 0.545 nan 8.270 nan 0.000 0.503 56 N N -0.278 118.350 118.700 -0.120 0.000 2.227 56 N HA 0.014 4.837 4.740 0.137 0.000 0.196 56 N C 0.912 176.438 175.510 0.025 0.000 1.142 56 N CA 0.321 53.346 53.050 -0.042 0.000 0.887 56 N CB 0.718 39.188 38.487 -0.029 0.000 1.022 56 N HN 0.154 nan 8.380 nan 0.000 0.500 57 E N 0.107 120.338 120.200 0.051 0.000 2.413 57 E HA 0.204 4.636 4.350 0.137 0.000 0.203 57 E C -0.245 176.460 176.600 0.176 0.000 0.957 57 E CA 0.223 56.719 56.400 0.161 0.000 0.950 57 E CB 1.580 31.369 29.700 0.148 0.000 0.957 57 E HN -0.081 nan 8.360 nan 0.000 0.497 58 V N 1.952 121.919 119.914 0.089 0.000 2.638 58 V HA 0.152 4.354 4.120 0.137 0.000 0.306 58 V C -0.907 175.223 176.094 0.061 0.000 1.052 58 V CA -0.983 61.371 62.300 0.091 0.000 0.885 58 V CB 2.220 34.104 31.823 0.101 0.000 0.999 58 V HN -0.076 nan 8.190 nan 0.000 0.424 59 D N 4.517 124.950 120.400 0.054 0.000 2.393 59 D HA 0.220 4.942 4.640 0.137 0.000 0.232 59 D C -0.084 176.246 176.300 0.050 0.000 1.192 59 D CA -0.138 53.884 54.000 0.038 0.000 0.882 59 D CB 0.842 41.656 40.800 0.024 0.000 1.038 59 D HN 0.552 nan 8.370 nan 0.000 0.499 60 I N 4.634 125.250 120.570 0.075 0.000 2.396 60 I HA 0.217 4.469 4.170 0.137 0.000 0.289 60 I C -0.823 175.371 176.117 0.130 0.000 1.056 60 I CA -0.489 60.882 61.300 0.117 0.000 1.365 60 I CB 0.348 38.450 38.000 0.170 0.000 1.407 60 I HN 0.235 nan 8.210 nan 0.000 0.509 61 L N 6.128 127.461 121.223 0.184 0.000 2.416 61 L HA 0.361 4.783 4.340 0.137 0.000 0.262 61 L C -0.069 176.964 176.870 0.272 0.000 1.093 61 L CA -0.707 54.264 54.840 0.218 0.000 0.801 61 L CB 0.848 43.077 42.059 0.283 0.000 1.191 61 L HN 0.590 nan 8.230 nan 0.000 0.459 62 D N 0.958 121.465 120.400 0.179 0.000 2.380 62 D HA 0.059 4.782 4.640 0.137 0.000 0.230 62 D C 0.615 177.000 176.300 0.141 0.000 1.154 62 D CA -0.414 53.641 54.000 0.091 0.000 0.859 62 D CB 0.695 41.490 40.800 -0.009 0.000 1.045 62 D HN 0.443 nan 8.370 nan 0.000 0.495 63 W N 3.738 125.142 121.300 0.174 0.000 2.863 63 W HA 0.128 4.871 4.660 0.137 0.000 0.258 63 W C 0.881 177.498 176.519 0.163 0.000 1.298 63 W CA -0.288 57.156 57.345 0.164 0.000 1.451 63 W CB -0.248 29.258 29.460 0.077 0.000 1.107 63 W HN 0.275 nan 8.180 nan 0.000 0.641 64 K N 1.491 121.483 120.400 -0.679 0.000 2.155 64 K HA -0.046 4.356 4.320 0.137 0.000 0.203 64 K C 0.992 177.485 176.600 -0.179 0.000 1.052 64 K CA 0.752 56.685 56.287 -0.590 0.000 0.948 64 K CB -0.101 31.930 32.500 -0.782 0.000 0.728 64 K HN -0.102 nan 8.250 nan 0.000 0.448 65 K N 1.133 121.472 120.400 -0.102 0.000 2.550 65 K HA -0.074 4.328 4.320 0.137 0.000 0.280 65 K C -2.102 174.532 176.600 0.057 0.000 0.987 65 K CA -0.752 55.527 56.287 -0.013 0.000 1.048 65 K CB 0.219 32.726 32.500 0.011 0.000 0.879 65 K HN -0.113 nan 8.250 nan 0.000 0.491 66 P HA -0.187 nan 4.420 nan 0.000 0.216 66 P C 0.436 177.801 177.300 0.109 0.000 1.153 66 P CA 1.394 64.540 63.100 0.076 0.000 0.858 66 P CB 0.233 31.964 31.700 0.051 0.000 0.789 67 E N -0.623 119.627 120.200 0.084 0.000 2.401 67 E HA -0.082 4.350 4.350 0.137 0.000 0.199 67 E C 1.977 178.634 176.600 0.094 0.000 1.023 67 E CA 0.973 57.420 56.400 0.079 0.000 0.859 67 E CB -1.028 28.701 29.700 0.049 0.000 0.780 67 E HN 0.188 nan 8.360 nan 0.000 0.523 68 A N 0.013 122.918 122.820 0.143 0.000 1.978 68 A HA -0.081 4.321 4.320 0.137 0.000 0.220 68 A C 0.487 177.979 177.584 -0.155 0.000 1.170 68 A CA 1.065 53.146 52.037 0.073 0.000 0.636 68 A CB -0.189 18.953 19.000 0.237 0.000 0.810 68 A HN 0.205 nan 8.150 nan 0.000 0.448 69 F N -1.367 118.616 119.950 0.055 0.000 2.577 69 F HA 0.451 5.060 4.527 0.136 0.000 0.318 69 F C 0.886 176.713 175.800 0.044 0.000 1.065 69 F CA -0.433 57.600 58.000 0.055 0.000 0.929 69 F CB 1.628 40.636 39.000 0.015 0.000 1.237 69 F HN 0.064 nan 8.300 nan 0.000 0.468 70 S N -0.079 115.756 115.700 0.225 0.000 2.606 70 S HA 0.040 4.592 4.470 0.137 0.000 0.257 70 S C 0.592 175.275 174.600 0.139 0.000 1.327 70 S CA -0.361 57.933 58.200 0.156 0.000 0.984 70 S CB 0.662 63.954 63.200 0.154 0.000 0.941 70 S HN 0.648 nan 8.310 nan 0.000 0.576 71 D N 0.639 121.101 120.400 0.103 0.000 2.144 71 D HA -0.104 4.618 4.640 0.137 0.000 0.199 71 D C 1.954 178.302 176.300 0.080 0.000 0.984 71 D CA 1.710 55.757 54.000 0.078 0.000 0.834 71 D CB -0.315 40.524 40.800 0.066 0.000 0.955 71 D HN 0.921 nan 8.370 nan 0.000 0.465 72 E N -0.477 119.790 120.200 0.112 0.000 2.358 72 E HA -0.088 4.344 4.350 0.137 0.000 0.195 72 E C 1.259 177.939 176.600 0.133 0.000 1.010 72 E CA 0.431 56.916 56.400 0.142 0.000 0.856 72 E CB 0.088 29.906 29.700 0.198 0.000 0.795 72 E HN 0.051 nan 8.360 nan 0.000 0.504 73 M N 0.475 120.129 119.600 0.091 0.000 2.428 73 M HA 0.189 4.751 4.480 0.137 0.000 0.239 73 M C 1.535 177.840 176.300 0.009 0.000 1.121 73 M CA 0.121 55.468 55.300 0.077 0.000 1.019 73 M CB -0.072 32.658 32.600 0.217 0.000 1.485 73 M HN 0.079 nan 8.290 nan 0.000 0.484 74 R N 0.871 121.332 120.500 -0.065 0.000 2.119 74 R HA -0.170 4.252 4.340 0.137 0.000 0.246 74 R C -0.745 175.275 176.300 -0.467 0.000 1.146 74 R CA 1.720 57.631 56.100 -0.315 0.000 0.962 74 R CB -2.005 28.139 30.300 -0.259 0.000 0.863 74 R HN 0.250 nan 8.270 nan 0.000 0.442 75 P HA -0.116 nan 4.420 nan 0.000 0.216 75 P C 1.632 178.816 177.300 -0.193 0.000 1.153 75 P CA 1.005 64.029 63.100 -0.126 0.000 0.858 75 P CB -0.083 31.606 31.700 -0.018 0.000 0.789 76 V N -0.217 119.575 119.914 -0.204 0.000 2.332 76 V HA -0.292 3.910 4.120 0.137 0.000 0.248 76 V C 2.713 178.536 176.094 -0.452 0.000 1.055 76 V CA 2.055 64.232 62.300 -0.205 0.000 1.038 76 V CB -1.269 30.559 31.823 0.009 0.000 0.651 76 V HN 0.192 nan 8.190 nan 0.000 0.450 77 Q N -0.598 118.657 119.800 -0.910 0.000 2.096 77 Q HA -0.258 4.164 4.340 0.137 0.000 0.204 77 Q C 2.147 177.971 176.000 -0.293 0.000 0.982 77 Q CA 2.252 57.500 55.803 -0.926 0.000 0.850 77 Q CB -0.182 27.884 28.738 -1.121 0.000 0.901 77 Q HN 0.817 nan 8.270 nan 0.000 0.422 78 H N -1.052 117.901 119.070 -0.194 0.000 2.428 78 H HA 0.010 4.648 4.556 0.137 0.000 0.296 78 H C 2.014 177.304 175.328 -0.064 0.000 1.062 78 H CA 0.491 56.495 56.048 -0.073 0.000 1.350 78 H CB 0.119 29.846 29.762 -0.059 0.000 1.403 78 H HN 0.417 nan 8.280 nan 0.000 0.533 79 A N 1.202 124.011 122.820 -0.019 0.000 1.877 79 A HA -0.140 4.263 4.320 0.137 0.000 0.216 79 A C 2.304 179.856 177.584 -0.053 0.000 1.186 79 A CA 1.148 53.139 52.037 -0.077 0.000 0.620 79 A CB -0.722 18.114 19.000 -0.273 0.000 0.822 79 A HN 0.294 nan 8.150 nan 0.000 0.443 80 L N -0.982 120.159 121.223 -0.137 0.000 2.046 80 L HA -0.222 4.200 4.340 0.137 0.000 0.208 80 L C 2.943 179.744 176.870 -0.114 0.000 1.077 80 L CA 1.206 55.801 54.840 -0.408 0.000 0.747 80 L CB -0.609 40.950 42.059 -0.834 0.000 0.896 80 L HN 0.410 nan 8.230 nan 0.000 0.432 81 Q N -0.146 119.746 119.800 0.152 0.000 2.045 81 Q HA -0.213 4.209 4.340 0.137 0.000 0.206 81 Q C 2.220 178.340 176.000 0.200 0.000 0.991 81 Q CA 2.451 58.460 55.803 0.342 0.000 0.851 81 Q CB -0.679 28.241 28.738 0.302 0.000 0.911 81 Q HN 0.486 nan 8.270 nan 0.000 0.418 82 T N 1.380 115.995 114.554 0.102 0.000 2.674 82 T HA -0.141 4.291 4.350 0.137 0.000 0.265 82 T C 1.896 176.590 174.700 -0.010 0.000 1.039 82 T CA 1.510 63.643 62.100 0.056 0.000 1.150 82 T CB -0.147 68.744 68.868 0.038 0.000 0.864 82 T HN 0.188 nan 8.240 nan 0.000 0.427 83 M N 1.468 121.014 119.600 -0.091 0.000 2.143 83 M HA -0.169 4.393 4.480 0.137 0.000 0.258 83 M C 2.285 178.557 176.300 -0.047 0.000 1.071 83 M CA 1.699 56.868 55.300 -0.219 0.000 1.088 83 M CB -1.155 31.356 32.600 -0.149 0.000 1.360 83 M HN 0.554 nan 8.290 nan 0.000 0.404 84 E N -0.542 119.745 120.200 0.144 0.000 2.385 84 E HA 0.006 4.438 4.350 0.137 0.000 0.194 84 E C 1.695 178.361 176.600 0.110 0.000 1.013 84 E CA 0.784 57.283 56.400 0.165 0.000 0.866 84 E CB -0.015 29.877 29.700 0.320 0.000 0.832 84 E HN 0.242 nan 8.360 nan 0.000 0.500 85 S N 0.870 116.633 115.700 0.105 0.000 2.365 85 S HA -0.099 4.453 4.470 0.137 0.000 0.225 85 S C 1.733 176.378 174.600 0.075 0.000 1.039 85 S CA 1.185 59.438 58.200 0.089 0.000 1.033 85 S CB -0.176 63.078 63.200 0.089 0.000 0.887 85 S HN 0.293 nan 8.310 nan 0.000 0.447 86 R N 0.413 120.942 120.500 0.048 0.000 2.313 86 R HA 0.142 4.564 4.340 0.137 0.000 0.199 86 R C 1.447 177.788 176.300 0.069 0.000 0.958 86 R CA 0.673 56.832 56.100 0.098 0.000 1.047 86 R CB -0.586 29.777 30.300 0.105 0.000 0.955 86 R HN 0.557 nan 8.270 nan 0.000 0.481 87 G N 0.718 109.505 108.800 -0.023 0.000 2.136 87 G HA2 -0.247 3.795 3.960 0.137 0.000 0.242 87 G HA3 -0.247 3.795 3.960 0.137 0.000 0.242 87 G C 0.094 174.816 174.900 -0.296 0.000 0.989 87 G CA 0.145 45.165 45.100 -0.133 0.000 0.682 87 G HN 0.157 nan 8.290 nan 0.000 0.522 88 V N 2.997 122.783 119.914 -0.214 0.000 2.432 88 V HA 0.422 4.624 4.120 0.137 0.000 0.271 88 V C 0.669 176.727 176.094 -0.061 0.000 1.046 88 V CA -0.737 61.480 62.300 -0.137 0.000 0.945 88 V CB 0.919 32.635 31.823 -0.179 0.000 0.992 88 V HN 0.346 nan 8.190 nan 0.000 0.471 89 H N 5.100 124.258 119.070 0.146 0.000 2.496 89 H HA 0.731 5.369 4.556 0.136 0.000 0.342 89 H C -0.322 175.068 175.328 0.105 0.000 1.170 89 H CA -0.403 55.646 56.048 0.002 0.000 1.274 89 H CB 1.790 31.529 29.762 -0.039 0.000 1.538 89 H HN 0.627 nan 8.280 nan 0.000 0.542 90 F N -2.260 117.721 119.950 0.052 0.000 2.773 90 F HA 0.493 5.103 4.527 0.138 0.000 0.314 90 F C -1.810 173.891 175.800 -0.165 0.000 1.160 90 F CA -1.159 56.736 58.000 -0.175 0.000 0.920 90 F CB 0.464 39.169 39.000 -0.492 0.000 1.323 90 F HN 0.120 nan 8.300 nan 0.000 0.457 91 V N 1.957 121.873 119.914 0.003 0.000 2.384 91 V HA 0.353 4.555 4.120 0.137 0.000 0.287 91 V C -1.386 174.769 176.094 0.102 0.000 1.020 91 V CA -0.668 61.639 62.300 0.012 0.000 0.850 91 V CB 1.285 33.015 31.823 -0.154 0.000 0.987 91 V HN 0.769 nan 8.190 nan 0.000 0.436 92 Y N 3.776 124.154 120.300 0.129 0.000 2.328 92 Y HA 0.801 5.433 4.550 0.137 0.000 0.337 92 Y C 0.450 176.423 175.900 0.122 0.000 1.008 92 Y CA 0.394 58.550 58.100 0.094 0.000 1.129 92 Y CB 1.502 40.078 38.460 0.193 0.000 1.185 92 Y HN 0.810 nan 8.280 nan 0.000 0.476 93 G N 5.026 113.559 108.800 -0.445 0.000 2.490 93 G HA2 0.382 4.424 3.960 0.137 0.000 0.308 93 G HA3 0.382 4.424 3.960 0.137 0.000 0.308 93 G C -1.846 172.884 174.900 -0.284 0.000 1.286 93 G CA -1.246 43.714 45.100 -0.233 0.000 0.825 93 G HN 0.516 nan 8.290 nan 0.000 0.479 94 R N -0.558 119.877 120.500 -0.108 0.000 2.445 94 R HA 0.317 4.739 4.340 0.137 0.000 0.308 94 R C -1.209 175.132 176.300 0.067 0.000 0.961 94 R CA -0.758 55.308 56.100 -0.056 0.000 0.862 94 R CB 1.792 32.069 30.300 -0.039 0.000 1.144 94 R HN 0.498 nan 8.270 nan 0.000 0.447 95 W N 6.359 127.571 121.300 -0.147 0.000 2.419 95 W HA 0.128 4.870 4.660 0.137 0.000 0.312 95 W C -0.520 175.940 176.519 -0.097 0.000 1.323 95 W CA -0.902 56.369 57.345 -0.122 0.000 1.293 95 W CB 0.293 29.659 29.460 -0.157 0.000 1.324 95 W HN 0.528 nan 8.180 nan 0.000 0.512 96 L N 9.906 131.277 121.223 0.246 0.000 2.544 96 L HA 0.091 4.513 4.340 0.137 0.000 0.240 96 L C 0.375 177.159 176.870 -0.143 0.000 1.421 96 L CA 0.098 54.955 54.840 0.028 0.000 1.206 96 L CB -1.392 40.706 42.059 0.065 0.000 1.463 96 L HN 0.309 nan 8.230 nan 0.000 0.437 97 I N -3.421 116.937 120.570 -0.352 0.000 3.042 97 I HA 0.446 4.698 4.170 0.137 0.000 0.310 97 I C -0.070 175.850 176.117 -0.329 0.000 1.117 97 I CA -1.104 59.925 61.300 -0.451 0.000 1.003 97 I CB 1.852 39.311 38.000 -0.903 0.000 1.228 97 I HN 0.040 nan 8.210 nan 0.000 0.443 98 E N 1.989 122.028 120.200 -0.267 0.000 2.493 98 E HA 0.319 4.751 4.350 0.137 0.000 0.255 98 E C 0.820 177.288 176.600 -0.221 0.000 0.999 98 E CA 1.291 57.573 56.400 -0.196 0.000 0.934 98 E CB 0.083 29.690 29.700 -0.154 0.000 0.940 98 E HN 0.983 nan 8.360 nan 0.000 0.473 99 G N 3.535 112.233 108.800 -0.170 0.000 2.612 99 G HA2 -0.236 3.806 3.960 0.137 0.000 0.200 99 G HA3 -0.236 3.806 3.960 0.137 0.000 0.200 99 G C 0.576 175.400 174.900 -0.126 0.000 1.053 99 G CA 0.031 45.039 45.100 -0.155 0.000 0.707 99 G HN 1.617 nan 8.290 nan 0.000 0.497 100 A N 0.504 123.231 122.820 -0.154 0.000 2.640 100 A HA 0.082 4.484 4.320 0.137 0.000 0.300 100 A C -0.767 176.780 177.584 -0.063 0.000 1.499 100 A CA 1.604 53.581 52.037 -0.099 0.000 0.759 100 A CB -1.699 17.254 19.000 -0.079 0.000 1.048 100 A HN 1.247 nan 8.150 nan 0.000 0.450 101 P HA 0.261 nan 4.420 nan 0.000 0.272 101 P C -0.129 177.110 177.300 -0.102 0.000 1.230 101 P CA 0.087 63.171 63.100 -0.028 0.000 0.788 101 P CB 0.590 32.330 31.700 0.067 0.000 0.949 102 K N 0.502 120.754 120.400 -0.247 0.000 2.174 102 K HA 0.408 4.810 4.320 0.137 0.000 0.275 102 K C -0.020 176.373 176.600 -0.345 0.000 1.015 102 K CA -0.705 55.365 56.287 -0.362 0.000 0.933 102 K CB 0.968 33.188 32.500 -0.467 0.000 1.025 102 K HN 0.333 nan 8.250 nan 0.000 0.463 103 V N 0.039 119.726 119.914 -0.377 0.000 2.823 103 V HA 0.626 4.828 4.120 0.137 0.000 0.312 103 V C -0.541 175.338 176.094 -0.359 0.000 1.072 103 V CA -1.051 61.061 62.300 -0.314 0.000 0.937 103 V CB 1.586 33.225 31.823 -0.305 0.000 1.013 103 V HN 0.618 nan 8.190 nan 0.000 0.430 104 I N 4.055 124.432 120.570 -0.321 0.000 2.411 104 I HA 0.447 4.699 4.170 0.137 0.000 0.284 104 I C -0.771 175.050 176.117 -0.493 0.000 1.012 104 I CA -0.326 60.696 61.300 -0.463 0.000 1.119 104 I CB 1.701 39.277 38.000 -0.708 0.000 1.261 104 I HN 0.476 nan 8.210 nan 0.000 0.448 105 L N 6.601 127.578 121.223 -0.411 0.000 2.283 105 L HA 0.453 4.875 4.340 0.137 0.000 0.281 105 L C -0.703 176.012 176.870 -0.258 0.000 1.033 105 L CA -0.472 54.193 54.840 -0.292 0.000 0.848 105 L CB 0.335 42.247 42.059 -0.246 0.000 1.226 105 L HN 0.381 nan 8.230 nan 0.000 0.429 106 F N 1.572 121.459 119.950 -0.104 0.000 2.467 106 F HA 0.080 4.689 4.527 0.136 0.000 0.362 106 F C 0.965 176.762 175.800 -0.005 0.000 1.090 106 F CA -0.319 57.658 58.000 -0.038 0.000 1.202 106 F CB 0.539 39.496 39.000 -0.071 0.000 1.113 106 F HN 0.413 nan 8.300 nan 0.000 0.541 107 D N 4.976 125.511 120.400 0.225 0.000 2.402 107 D HA 0.085 4.807 4.640 0.137 0.000 0.235 107 D C 0.989 177.394 176.300 0.175 0.000 1.226 107 D CA 0.130 54.212 54.000 0.135 0.000 0.918 107 D CB 0.387 41.251 40.800 0.106 0.000 1.043 107 D HN 0.539 nan 8.370 nan 0.000 0.506 108 L N 2.364 123.679 121.223 0.154 0.000 2.450 108 L HA -0.109 4.313 4.340 0.137 0.000 0.224 108 L C 1.282 178.243 176.870 0.152 0.000 1.149 108 L CA 0.483 55.424 54.840 0.169 0.000 0.816 108 L CB -0.131 42.021 42.059 0.156 0.000 0.932 108 L HN 0.299 nan 8.230 nan 0.000 0.449 109 D N -0.182 120.293 120.400 0.125 0.000 2.218 109 D HA -0.135 4.587 4.640 0.137 0.000 0.204 109 D C 2.264 178.643 176.300 0.131 0.000 0.976 109 D CA 1.546 55.612 54.000 0.110 0.000 0.853 109 D CB 0.060 40.913 40.800 0.087 0.000 0.939 109 D HN 0.355 nan 8.370 nan 0.000 0.481 110 S N -0.863 114.937 115.700 0.167 0.000 2.593 110 S HA 0.066 4.618 4.470 0.137 0.000 0.217 110 S C 1.287 175.983 174.600 0.160 0.000 0.966 110 S CA -0.172 58.127 58.200 0.164 0.000 0.914 110 S CB 0.668 63.960 63.200 0.154 0.000 0.776 110 S HN 0.060 nan 8.310 nan 0.000 0.523 111 V N 0.736 120.763 119.914 0.189 0.000 3.329 111 V HA 0.406 4.608 4.120 0.137 0.000 0.317 111 V C 1.651 177.851 176.094 0.178 0.000 1.495 111 V CA -0.265 62.190 62.300 0.259 0.000 1.105 111 V CB 0.202 32.212 31.823 0.310 0.000 0.985 111 V HN 0.461 nan 8.190 nan 0.000 0.475 112 R N 0.261 120.829 120.500 0.114 0.000 2.189 112 R HA 0.007 4.429 4.340 0.137 0.000 0.218 112 R C 1.978 178.253 176.300 -0.042 0.000 1.074 112 R CA 1.585 57.721 56.100 0.059 0.000 0.991 112 R CB -0.228 30.111 30.300 0.065 0.000 0.883 112 R HN 0.532 nan 8.270 nan 0.000 0.457 113 G N -0.457 108.276 108.800 -0.110 0.000 2.408 113 G HA2 -0.245 3.797 3.960 0.137 0.000 0.217 113 G HA3 -0.245 3.797 3.960 0.137 0.000 0.217 113 G C 0.706 175.354 174.900 -0.420 0.000 1.150 113 G CA 0.390 45.329 45.100 -0.268 0.000 0.776 113 G HN 0.379 nan 8.290 nan 0.000 0.542 114 Y N 1.225 121.218 120.300 -0.511 0.000 2.680 114 Y HA 0.019 4.652 4.550 0.137 0.000 0.303 114 Y C 2.907 178.357 175.900 -0.749 0.000 1.166 114 Y CA 0.541 58.093 58.100 -0.912 0.000 1.344 114 Y CB -0.198 37.141 38.460 -1.867 0.000 1.002 114 Y HN 0.271 nan 8.280 nan 0.000 0.537 115 S N 0.779 116.324 115.700 -0.258 0.000 2.368 115 S HA -0.282 4.270 4.470 0.137 0.000 0.226 115 S C 2.093 176.661 174.600 -0.053 0.000 1.044 115 S CA 2.172 60.333 58.200 -0.067 0.000 1.062 115 S CB -0.253 62.947 63.200 -0.001 0.000 0.931 115 S HN 0.520 nan 8.310 nan 0.000 0.440 116 N N 1.169 119.811 118.700 -0.096 0.000 2.084 116 N HA -0.074 4.748 4.740 0.137 0.000 0.190 116 N C 1.833 177.307 175.510 -0.060 0.000 1.030 116 N CA 1.441 54.451 53.050 -0.067 0.000 0.849 116 N CB -0.751 37.688 38.487 -0.079 0.000 1.012 116 N HN 0.680 nan 8.380 nan 0.000 0.423 117 E N -0.408 119.719 120.200 -0.122 0.000 2.058 117 E HA -0.191 4.241 4.350 0.137 0.000 0.194 117 E C 1.428 178.041 176.600 0.022 0.000 0.997 117 E CA 1.097 57.452 56.400 -0.075 0.000 0.801 117 E CB -0.085 29.534 29.700 -0.135 0.000 0.746 117 E HN 0.358 nan 8.360 nan 0.000 0.450 118 W N 1.033 122.193 121.300 -0.234 0.000 2.381 118 W HA -0.031 4.712 4.660 0.138 0.000 0.301 118 W C 2.276 178.626 176.519 -0.283 0.000 1.205 118 W CA 0.603 57.616 57.345 -0.553 0.000 1.285 118 W CB -0.736 28.177 29.460 -0.912 0.000 1.133 118 W HN 0.114 nan 8.180 nan 0.000 0.521 119 K N -0.362 120.103 120.400 0.109 0.000 2.032 119 K HA -0.144 4.258 4.320 0.137 0.000 0.209 119 K C 2.345 179.038 176.600 0.154 0.000 1.048 119 K CA 1.806 58.171 56.287 0.131 0.000 0.927 119 K CB -0.943 31.604 32.500 0.079 0.000 0.712 119 K HN 0.151 nan 8.250 nan 0.000 0.441 120 G N 1.039 109.908 108.800 0.114 0.000 2.418 120 G HA2 -0.337 3.705 3.960 0.137 0.000 0.217 120 G HA3 -0.337 3.705 3.960 0.137 0.000 0.217 120 G C 1.150 176.173 174.900 0.204 0.000 1.158 120 G CA 1.334 46.522 45.100 0.146 0.000 0.771 120 G HN 0.343 nan 8.290 nan 0.000 0.545 121 D N -0.031 120.469 120.400 0.167 0.000 2.092 121 D HA -0.103 4.619 4.640 0.137 0.000 0.193 121 D C 2.402 178.832 176.300 0.217 0.000 0.994 121 D CA 0.647 54.755 54.000 0.181 0.000 0.828 121 D CB -0.315 40.602 40.800 0.194 0.000 0.963 121 D HN 0.189 nan 8.370 nan 0.000 0.450 122 L N 0.264 121.659 121.223 0.287 0.000 2.042 122 L HA -0.172 4.250 4.340 0.137 0.000 0.210 122 L C 2.265 179.255 176.870 0.201 0.000 1.076 122 L CA 1.464 56.456 54.840 0.254 0.000 0.749 122 L CB -0.570 41.670 42.059 0.303 0.000 0.893 122 L HN 0.507 nan 8.230 nan 0.000 0.432 123 W N 0.965 122.303 121.300 0.063 0.000 2.332 123 W HA -0.273 4.469 4.660 0.136 0.000 0.321 123 W C 2.575 179.110 176.519 0.027 0.000 1.219 123 W CA 1.991 59.360 57.345 0.040 0.000 1.277 123 W CB -0.390 29.093 29.460 0.038 0.000 1.161 123 W HN 0.354 nan 8.180 nan 0.000 0.476 124 S N 0.331 116.043 115.700 0.021 0.000 2.507 124 S HA -0.163 4.389 4.470 0.137 0.000 0.235 124 S C 1.625 176.144 174.600 -0.135 0.000 0.988 124 S CA 1.126 59.248 58.200 -0.130 0.000 0.944 124 S CB -0.442 62.778 63.200 0.032 0.000 0.762 124 S HN 0.308 nan 8.310 nan 0.000 0.526 125 L N 0.442 121.614 121.223 -0.085 0.000 2.286 125 L HA 0.368 4.790 4.340 0.137 0.000 0.203 125 L C 1.585 178.375 176.870 -0.133 0.000 1.068 125 L CA 0.738 55.525 54.840 -0.088 0.000 0.811 125 L CB 0.450 42.484 42.059 -0.042 0.000 0.989 125 L HN 0.233 nan 8.230 nan 0.000 0.467 126 V N -1.286 118.546 119.914 -0.137 0.000 3.398 126 V HA 0.460 4.662 4.120 0.137 0.000 0.298 126 V C 1.155 177.133 176.094 -0.194 0.000 1.496 126 V CA 0.285 62.492 62.300 -0.154 0.000 1.044 126 V CB 0.069 31.816 31.823 -0.127 0.000 0.880 126 V HN 0.409 nan 8.190 nan 0.000 0.443 127 G N 1.785 110.407 108.800 -0.297 0.000 2.221 127 G HA2 -0.272 3.770 3.960 0.137 0.000 0.265 127 G HA3 -0.272 3.770 3.960 0.137 0.000 0.265 127 G C -0.046 174.796 174.900 -0.097 0.000 1.041 127 G CA 0.350 45.150 45.100 -0.500 0.000 0.807 127 G HN 0.529 nan 8.290 nan 0.000 0.502 128 I N 1.751 122.379 120.570 0.096 0.000 2.322 128 I HA 0.276 4.528 4.170 0.137 0.000 0.292 128 I C -1.590 174.799 176.117 0.453 0.000 1.060 128 I CA -2.273 59.149 61.300 0.204 0.000 1.309 128 I CB 1.233 39.294 38.000 0.102 0.000 1.415 128 I HN -0.065 nan 8.210 nan 0.000 0.492 129 P HA 0.171 nan 4.420 nan 0.000 0.274 129 P C -0.942 176.432 177.300 0.124 0.000 1.246 129 P CA -0.482 62.786 63.100 0.279 0.000 0.795 129 P CB 0.743 32.602 31.700 0.265 0.000 1.006 130 S N -0.942 114.738 115.700 -0.034 0.000 2.413 130 S HA 0.415 4.967 4.470 0.137 0.000 0.170 130 S C -2.846 171.653 174.600 -0.168 0.000 1.294 130 S CA -1.308 56.852 58.200 -0.068 0.000 1.201 130 S CB -0.339 62.882 63.200 0.036 0.000 1.328 130 S HN 0.155 nan 8.310 nan 0.000 0.418 131 P HA 0.073 nan 4.420 nan 0.000 0.269 131 P C 0.769 177.956 177.300 -0.189 0.000 1.211 131 P CA -0.150 62.789 63.100 -0.269 0.000 0.781 131 P CB 0.474 31.948 31.700 -0.376 0.000 0.877 132 E N 0.601 120.708 120.200 -0.155 0.000 2.447 132 E HA -0.078 4.354 4.350 0.137 0.000 0.195 132 E C 0.651 177.123 176.600 -0.213 0.000 1.028 132 E CA 0.468 56.795 56.400 -0.121 0.000 0.876 132 E CB -0.558 29.101 29.700 -0.069 0.000 0.885 132 E HN 0.583 nan 8.360 nan 0.000 0.500 133 N N 0.729 119.257 118.700 -0.286 0.000 2.353 133 N HA -0.078 4.744 4.740 0.137 0.000 0.185 133 N C 0.405 175.487 175.510 -0.713 0.000 1.098 133 N CA -0.054 52.706 53.050 -0.483 0.000 0.872 133 N CB 0.235 38.564 38.487 -0.263 0.000 0.970 133 N HN -0.119 nan 8.380 nan 0.000 0.467 134 D N 0.463 120.612 120.400 -0.419 0.000 2.563 134 D HA 0.061 4.783 4.640 0.137 0.000 0.222 134 D C 0.119 176.356 176.300 -0.105 0.000 1.145 134 D CA -0.736 53.141 54.000 -0.205 0.000 1.001 134 D CB -0.166 40.632 40.800 -0.004 0.000 1.049 134 D HN 0.091 nan 8.370 nan 0.000 0.515 135 F N 1.080 121.105 119.950 0.126 0.000 2.192 135 F HA -0.144 4.464 4.527 0.136 0.000 0.301 135 F C 2.130 178.017 175.800 0.146 0.000 1.079 135 F CA 0.870 58.940 58.000 0.117 0.000 1.303 135 F CB -0.380 38.677 39.000 0.095 0.000 1.024 135 F HN 0.294 nan 8.300 nan 0.000 0.494 136 E N -0.564 119.834 120.200 0.329 0.000 2.152 136 E HA -0.117 4.316 4.350 0.137 0.000 0.192 136 E C 2.369 179.160 176.600 0.318 0.000 0.983 136 E CA 1.642 58.218 56.400 0.293 0.000 0.818 136 E CB -0.442 29.446 29.700 0.313 0.000 0.758 136 E HN 0.451 nan 8.360 nan 0.000 0.467 137 T N -1.539 113.235 114.554 0.367 0.000 3.054 137 T HA 0.013 4.445 4.350 0.137 0.000 0.259 137 T C 1.594 176.455 174.700 0.270 0.000 1.092 137 T CA 0.449 62.781 62.100 0.385 0.000 1.121 137 T CB -0.080 69.040 68.868 0.420 0.000 0.912 137 T HN -0.087 nan 8.240 nan 0.000 0.489 138 N N 2.291 121.126 118.700 0.226 0.000 2.061 138 N HA -0.108 4.714 4.740 0.137 0.000 0.193 138 N C 1.550 177.194 175.510 0.222 0.000 1.030 138 N CA 1.721 54.897 53.050 0.209 0.000 0.856 138 N CB -0.575 38.040 38.487 0.213 0.000 1.023 138 N HN 0.466 nan 8.380 nan 0.000 0.424 139 D N 0.366 120.896 120.400 0.216 0.000 2.144 139 D HA -0.018 4.704 4.640 0.137 0.000 0.200 139 D C 1.729 178.132 176.300 0.172 0.000 0.978 139 D CA 0.953 55.063 54.000 0.183 0.000 0.833 139 D CB -0.245 40.646 40.800 0.151 0.000 0.961 139 D HN 0.248 nan 8.370 nan 0.000 0.470 140 A N 0.487 123.412 122.820 0.176 0.000 1.969 140 A HA -0.094 4.308 4.320 0.137 0.000 0.218 140 A C 2.338 180.030 177.584 0.179 0.000 1.169 140 A CA 0.702 52.832 52.037 0.154 0.000 0.635 140 A CB -0.486 18.631 19.000 0.196 0.000 0.810 140 A HN 0.181 nan 8.150 nan 0.000 0.445 141 I N -0.432 120.277 120.570 0.232 0.000 2.233 141 I HA -0.206 4.046 4.170 0.137 0.000 0.243 141 I C 2.344 178.667 176.117 0.344 0.000 1.093 141 I CA 0.899 62.371 61.300 0.287 0.000 1.380 141 I CB -0.383 37.800 38.000 0.306 0.000 1.067 141 I HN 0.280 nan 8.210 nan 0.000 0.413 142 L N 0.197 121.629 121.223 0.348 0.000 2.013 142 L HA -0.267 4.155 4.340 0.137 0.000 0.212 142 L C 2.666 179.704 176.870 0.280 0.000 1.073 142 L CA 1.261 56.360 54.840 0.432 0.000 0.753 142 L CB -0.688 41.581 42.059 0.349 0.000 0.890 142 L HN 0.306 nan 8.230 nan 0.000 0.432 143 L N 0.278 121.609 121.223 0.180 0.000 1.994 143 L HA -0.093 4.329 4.340 0.137 0.000 0.208 143 L C 2.395 179.281 176.870 0.027 0.000 1.071 143 L CA 2.256 57.154 54.840 0.098 0.000 0.745 143 L CB -1.134 40.985 42.059 0.100 0.000 0.892 143 L HN 0.140 nan 8.230 nan 0.000 0.431 144 G N -1.608 107.203 108.800 0.019 0.000 2.459 144 G HA2 -0.347 3.695 3.960 0.137 0.000 0.217 144 G HA3 -0.347 3.695 3.960 0.137 0.000 0.217 144 G C 1.472 176.216 174.900 -0.259 0.000 1.183 144 G CA 1.193 46.229 45.100 -0.107 0.000 0.776 144 G HN 0.502 nan 8.290 nan 0.000 0.552 145 Y N 1.376 121.437 120.300 -0.398 0.000 2.224 145 Y HA -0.122 4.511 4.550 0.138 0.000 0.289 145 Y C 3.373 178.944 175.900 -0.548 0.000 1.146 145 Y CA 1.765 59.397 58.100 -0.780 0.000 1.182 145 Y CB -0.355 37.005 38.460 -1.833 0.000 0.983 145 Y HN 0.174 nan 8.280 nan 0.000 0.524 146 T N -1.089 113.345 114.554 -0.199 0.000 2.737 146 T HA -0.145 4.287 4.350 0.137 0.000 0.265 146 T C 2.084 176.613 174.700 -0.286 0.000 1.038 146 T CA 1.483 63.486 62.100 -0.161 0.000 1.144 146 T CB -0.734 67.936 68.868 -0.330 0.000 0.866 146 T HN 0.089 nan 8.240 nan 0.000 0.434 147 V N 1.839 121.624 119.914 -0.215 0.000 2.358 147 V HA -0.125 4.077 4.120 0.137 0.000 0.246 147 V C 2.957 179.072 176.094 0.036 0.000 1.047 147 V CA 1.534 63.797 62.300 -0.062 0.000 1.035 147 V CB -1.308 30.582 31.823 0.111 0.000 0.658 147 V HN 0.527 nan 8.190 nan 0.000 0.452 148 A N -0.248 122.544 122.820 -0.046 0.000 1.873 148 A HA -0.301 4.101 4.320 0.137 0.000 0.218 148 A C 2.024 179.610 177.584 0.003 0.000 1.193 148 A CA 2.163 54.153 52.037 -0.079 0.000 0.629 148 A CB -0.962 17.884 19.000 -0.258 0.000 0.826 148 A HN 0.673 nan 8.150 nan 0.000 0.447 149 W N -0.008 121.163 121.300 -0.215 0.000 2.301 149 W HA -0.270 4.472 4.660 0.136 0.000 0.325 149 W C 2.068 178.519 176.519 -0.113 0.000 1.250 149 W CA 1.741 58.987 57.345 -0.165 0.000 1.261 149 W CB -1.365 27.985 29.460 -0.184 0.000 1.157 149 W HN 0.436 nan 8.180 nan 0.000 0.473 150 F N 0.583 120.486 119.950 -0.078 0.000 2.095 150 F HA -0.240 4.368 4.527 0.135 0.000 0.298 150 F C 2.346 178.048 175.800 -0.164 0.000 1.104 150 F CA 2.343 60.233 58.000 -0.183 0.000 1.232 150 F CB -0.871 38.014 39.000 -0.190 0.000 0.987 150 F HN -0.199 nan 8.300 nan 0.000 0.475 151 L N -0.155 120.935 121.223 -0.221 0.000 2.083 151 L HA -0.116 4.306 4.340 0.137 0.000 0.209 151 L C 2.830 179.571 176.870 -0.216 0.000 1.083 151 L CA 1.206 55.849 54.840 -0.328 0.000 0.752 151 L CB -1.652 40.345 42.059 -0.103 0.000 0.899 151 L HN 0.358 nan 8.230 nan 0.000 0.433 152 G N -0.379 108.363 108.800 -0.096 0.000 2.446 152 G HA2 -0.257 3.785 3.960 0.137 0.000 0.217 152 G HA3 -0.257 3.785 3.960 0.137 0.000 0.217 152 G C 1.456 176.336 174.900 -0.032 0.000 1.168 152 G CA 0.467 45.544 45.100 -0.038 0.000 0.771 152 G HN 0.248 nan 8.290 nan 0.000 0.551 153 E N 0.210 120.373 120.200 -0.061 0.000 2.085 153 E HA -0.088 4.344 4.350 0.137 0.000 0.194 153 E C 2.857 179.392 176.600 -0.109 0.000 0.994 153 E CA 0.818 57.191 56.400 -0.045 0.000 0.801 153 E CB -0.505 29.136 29.700 -0.098 0.000 0.743 153 E HN 0.331 nan 8.360 nan 0.000 0.453 154 V N 1.100 120.817 119.914 -0.330 0.000 2.591 154 V HA -0.130 4.072 4.120 0.137 0.000 0.249 154 V C 2.345 178.376 176.094 -0.106 0.000 1.053 154 V CA 1.355 63.469 62.300 -0.310 0.000 1.068 154 V CB -0.641 30.830 31.823 -0.587 0.000 0.689 154 V HN 0.213 nan 8.190 nan 0.000 0.462 155 A N -0.696 122.083 122.820 -0.068 0.000 1.933 155 A HA -0.275 4.127 4.320 0.137 0.000 0.218 155 A C 2.237 179.857 177.584 0.059 0.000 1.175 155 A CA 1.995 54.046 52.037 0.023 0.000 0.628 155 A CB -0.779 18.241 19.000 0.034 0.000 0.814 155 A HN 0.726 nan 8.150 nan 0.000 0.444 156 H N -0.329 118.720 119.070 -0.035 0.000 2.343 156 H HA 0.088 4.726 4.556 0.136 0.000 0.303 156 H C 1.663 176.987 175.328 -0.006 0.000 1.068 156 H CA 1.494 57.532 56.048 -0.015 0.000 1.359 156 H CB -0.074 29.679 29.762 -0.015 0.000 1.402 156 H HN 0.407 nan 8.280 nan 0.000 0.515 157 L N 0.484 121.609 121.223 -0.164 0.000 2.492 157 L HA 0.038 4.460 4.340 0.137 0.000 0.223 157 L C -0.001 176.814 176.870 -0.092 0.000 1.132 157 L CA 0.295 55.019 54.840 -0.194 0.000 0.850 157 L CB 0.080 42.114 42.059 -0.042 0.000 0.966 157 L HN 0.169 nan 8.230 nan 0.000 0.454 158 D N -1.140 119.232 120.400 -0.046 0.000 2.408 158 D HA 0.207 4.929 4.640 0.137 0.000 0.243 158 D C 0.593 176.901 176.300 0.014 0.000 1.075 158 D CA -0.157 53.855 54.000 0.020 0.000 0.832 158 D CB 1.307 42.165 40.800 0.097 0.000 1.162 158 D HN -0.044 nan 8.370 nan 0.000 0.515 159 S N 2.173 117.866 115.700 -0.012 0.000 2.603 159 S HA 0.002 4.554 4.470 0.137 0.000 0.232 159 S C 1.382 175.944 174.600 -0.065 0.000 1.016 159 S CA -0.364 57.817 58.200 -0.031 0.000 0.976 159 S CB 0.302 63.476 63.200 -0.044 0.000 0.921 159 S HN 0.512 nan 8.310 nan 0.000 0.516 160 Q N 1.138 120.867 119.800 -0.118 0.000 2.089 160 Q HA 0.062 4.484 4.340 0.137 0.000 0.195 160 Q C -0.287 175.538 176.000 -0.293 0.000 0.963 160 Q CA 0.898 56.532 55.803 -0.282 0.000 0.834 160 Q CB 0.059 28.494 28.738 -0.505 0.000 0.906 160 Q HN 0.753 nan 8.270 nan 0.000 0.452 161 H N -0.404 118.694 119.070 0.047 0.000 2.472 161 H HA 0.541 5.179 4.556 0.137 0.000 0.335 161 H C -0.675 174.717 175.328 0.107 0.000 1.136 161 H CA -0.321 55.783 56.048 0.095 0.000 1.264 161 H CB 1.501 31.334 29.762 0.118 0.000 1.486 161 H HN 0.340 nan 8.280 nan 0.000 0.517 162 A N 2.584 125.566 122.820 0.269 0.000 2.386 162 A HA 0.411 4.813 4.320 0.137 0.000 0.248 162 A C -0.231 177.557 177.584 0.341 0.000 1.082 162 A CA -0.301 51.889 52.037 0.255 0.000 0.789 162 A CB -0.025 19.122 19.000 0.244 0.000 1.025 162 A HN 0.700 nan 8.150 nan 0.000 0.490 163 I N 2.156 122.915 120.570 0.316 0.000 2.411 163 I HA 0.245 4.497 4.170 0.137 0.000 0.284 163 I C -0.832 175.463 176.117 0.295 0.000 1.012 163 I CA -0.579 60.919 61.300 0.329 0.000 1.119 163 I CB 1.936 40.125 38.000 0.315 0.000 1.261 163 I HN 0.292 nan 8.210 nan 0.000 0.448 164 V N 5.845 125.936 119.914 0.295 0.000 2.348 164 V HA 0.486 4.688 4.120 0.137 0.000 0.270 164 V C 0.600 176.858 176.094 0.273 0.000 1.037 164 V CA -0.534 61.900 62.300 0.225 0.000 0.872 164 V CB 1.080 33.002 31.823 0.165 0.000 1.002 164 V HN 0.790 nan 8.190 nan 0.000 0.464 165 A N 4.152 127.126 122.820 0.256 0.000 2.294 165 A HA 0.504 4.906 4.320 0.137 0.000 0.316 165 A C -0.300 177.399 177.584 0.192 0.000 1.359 165 A CA -0.345 51.829 52.037 0.229 0.000 0.956 165 A CB -0.233 18.982 19.000 0.358 0.000 1.155 165 A HN 0.983 nan 8.150 nan 0.000 0.544 166 H N 2.008 121.040 119.070 -0.063 0.000 2.504 166 H HA 0.596 5.230 4.556 0.129 0.000 0.322 166 H C -1.447 173.727 175.328 -0.257 0.000 1.055 166 H CA -0.594 55.434 56.048 -0.033 0.000 1.231 166 H CB 0.626 30.405 29.762 0.028 0.000 1.417 166 H HN 0.562 nan 8.280 nan 0.000 0.472 167 F N 3.498 123.668 119.950 0.366 0.000 2.495 167 F HA 0.268 4.877 4.527 0.137 0.000 0.327 167 F C -0.018 175.882 175.800 0.166 0.000 1.103 167 F CA -0.838 57.315 58.000 0.255 0.000 0.949 167 F CB 1.385 40.564 39.000 0.299 0.000 1.142 167 F HN 0.545 nan 8.300 nan 0.000 0.457 168 H N 2.580 121.895 119.070 0.410 0.000 2.595 168 H HA 0.410 5.045 4.556 0.131 0.000 0.313 168 H C -0.453 175.051 175.328 0.292 0.000 1.023 168 H CA -0.567 55.660 56.048 0.298 0.000 1.218 168 H CB 1.611 31.453 29.762 0.134 0.000 1.403 168 H HN 0.692 nan 8.280 nan 0.000 0.477 169 E N 1.463 121.948 120.200 0.475 0.000 8.269 169 E HA -0.173 4.259 4.350 0.137 0.000 0.479 169 E C 0.762 177.651 176.600 0.482 0.000 1.009 169 E CA 0.533 57.180 56.400 0.411 0.000 1.890 169 E CB -0.626 29.164 29.700 0.150 0.000 0.983 169 E HN 0.771 nan 8.360 nan 0.000 0.262 170 W N 4.327 125.887 121.300 0.433 0.000 2.338 170 W HA -0.180 4.562 4.660 0.136 0.000 0.304 170 W C 1.322 177.942 176.519 0.167 0.000 1.212 170 W CA 1.290 58.791 57.345 0.261 0.000 1.264 170 W CB -0.896 28.671 29.460 0.179 0.000 1.142 170 W HN 0.529 nan 8.180 nan 0.000 0.512 171 L N 1.655 122.412 121.223 -0.778 0.000 2.450 171 L HA -0.145 4.277 4.340 0.137 0.000 0.225 171 L C 2.254 179.034 176.870 -0.150 0.000 1.145 171 L CA 1.568 55.984 54.840 -0.706 0.000 0.801 171 L CB -0.685 40.886 42.059 -0.814 0.000 0.924 171 L HN 0.179 nan 8.230 nan 0.000 0.447 172 A N -1.358 121.478 122.820 0.026 0.000 2.616 172 A HA 0.485 4.887 4.320 0.137 0.000 0.294 172 A C 1.361 179.069 177.584 0.206 0.000 1.091 172 A CA 0.315 52.447 52.037 0.160 0.000 0.971 172 A CB 0.061 19.198 19.000 0.227 0.000 1.222 172 A HN 0.254 nan 8.150 nan 0.000 0.521 173 G N -1.139 107.700 108.800 0.065 0.000 3.159 173 G HA2 0.273 4.315 3.960 0.137 0.000 0.232 173 G HA3 0.273 4.315 3.960 0.137 0.000 0.232 173 G C 0.970 175.688 174.900 -0.305 0.000 1.116 173 G CA 0.853 45.840 45.100 -0.190 0.000 0.767 173 G HN 0.197 nan 8.290 nan 0.000 0.547 174 V N 1.565 121.379 119.914 -0.166 0.000 2.626 174 V HA -0.130 4.072 4.120 0.137 0.000 0.252 174 V C 3.165 179.043 176.094 -0.359 0.000 1.067 174 V CA 1.828 64.006 62.300 -0.204 0.000 1.081 174 V CB -0.516 31.260 31.823 -0.079 0.000 0.686 174 V HN 0.404 nan 8.190 nan 0.000 0.468 175 A N -0.070 122.517 122.820 -0.388 0.000 2.024 175 A HA -0.140 4.262 4.320 0.137 0.000 0.220 175 A C 2.200 179.465 177.584 -0.532 0.000 1.164 175 A CA 1.592 53.363 52.037 -0.443 0.000 0.643 175 A CB -0.436 18.398 19.000 -0.276 0.000 0.806 175 A HN 0.530 nan 8.150 nan 0.000 0.451 176 L N -0.593 120.241 121.223 -0.649 0.000 1.988 176 L HA -0.096 4.326 4.340 0.137 0.000 0.207 176 L C -0.352 176.298 176.870 -0.366 0.000 1.071 176 L CA 1.467 55.978 54.840 -0.548 0.000 0.744 176 L CB -1.418 40.291 42.059 -0.584 0.000 0.893 176 L HN 0.185 nan 8.230 nan 0.000 0.433 177 P HA -0.206 nan 4.420 nan 0.000 0.215 177 P C 1.913 179.054 177.300 -0.265 0.000 1.157 177 P CA 1.565 64.502 63.100 -0.271 0.000 0.874 177 P CB -0.034 31.513 31.700 -0.254 0.000 0.790 178 L N -1.570 119.451 121.223 -0.336 0.000 2.042 178 L HA -0.223 4.199 4.340 0.137 0.000 0.210 178 L C 2.658 179.379 176.870 -0.247 0.000 1.076 178 L CA 1.517 56.155 54.840 -0.337 0.000 0.749 178 L CB -1.375 40.377 42.059 -0.511 0.000 0.893 178 L HN 0.080 nan 8.230 nan 0.000 0.432 179 C N -0.450 118.708 119.300 -0.237 0.000 2.429 179 C HA -0.155 4.387 4.460 0.137 0.000 0.277 179 C C 3.095 178.010 174.990 -0.125 0.000 1.262 179 C CA 0.914 59.837 59.018 -0.158 0.000 1.733 179 C CB -0.837 26.824 27.740 -0.132 0.000 2.010 179 C HN 0.478 nan 8.230 nan 0.000 0.483 180 R N 0.670 121.086 120.500 -0.140 0.000 2.073 180 R HA -0.086 4.336 4.340 0.137 0.000 0.229 180 R C 2.255 178.493 176.300 -0.104 0.000 1.120 180 R CA 1.170 57.203 56.100 -0.112 0.000 0.967 180 R CB -0.235 29.992 30.300 -0.121 0.000 0.862 180 R HN 0.259 nan 8.270 nan 0.000 0.436 181 K N 0.766 121.091 120.400 -0.124 0.000 2.228 181 K HA -0.028 4.374 4.320 0.137 0.000 0.202 181 K C 1.506 178.047 176.600 -0.097 0.000 1.051 181 K CA 1.034 57.255 56.287 -0.111 0.000 0.960 181 K CB 0.162 32.586 32.500 -0.126 0.000 0.743 181 K HN 0.199 nan 8.250 nan 0.000 0.458 182 R N -0.036 120.400 120.500 -0.107 0.000 2.317 182 R HA 0.120 4.542 4.340 0.137 0.000 0.208 182 R C 0.082 176.343 176.300 -0.066 0.000 0.914 182 R CA -0.148 55.898 56.100 -0.090 0.000 1.060 182 R CB 0.164 30.398 30.300 -0.111 0.000 1.015 182 R HN -0.013 nan 8.270 nan 0.000 0.498 183 R N 1.249 121.712 120.500 -0.061 0.000 3.516 183 R HA -0.151 4.271 4.340 0.137 0.000 0.271 183 R C -0.347 175.940 176.300 -0.022 0.000 1.098 183 R CA 0.304 56.381 56.100 -0.039 0.000 0.732 183 R CB -1.415 28.868 30.300 -0.029 0.000 1.152 183 R HN 0.156 nan 8.270 nan 0.000 0.455 184 I N 0.459 121.011 120.570 -0.030 0.000 2.775 184 I HA -0.083 4.169 4.170 0.137 0.000 0.290 184 I C 0.991 177.124 176.117 0.026 0.000 1.203 184 I CA 0.514 61.809 61.300 -0.008 0.000 1.433 184 I CB 0.262 38.251 38.000 -0.019 0.000 1.354 184 I HN 0.151 nan 8.210 nan 0.000 0.579 185 D N 6.651 127.085 120.400 0.056 0.000 2.608 185 D HA 0.305 5.027 4.640 0.137 0.000 0.224 185 D C -0.369 176.017 176.300 0.143 0.000 1.123 185 D CA 0.058 54.124 54.000 0.111 0.000 1.030 185 D CB -0.124 40.752 40.800 0.128 0.000 1.093 185 D HN 0.367 nan 8.370 nan 0.000 0.497 186 V N -0.707 119.277 119.914 0.117 0.000 3.159 186 V HA 0.715 4.917 4.120 0.137 0.000 0.308 186 V C -0.272 175.875 176.094 0.088 0.000 1.190 186 V CA -1.157 61.231 62.300 0.146 0.000 1.037 186 V CB 1.772 33.680 31.823 0.142 0.000 1.060 186 V HN -0.001 nan 8.190 nan 0.000 0.437 187 V N -0.217 119.754 119.914 0.095 0.000 2.459 187 V HA 0.927 5.129 4.120 0.137 0.000 0.295 187 V C 0.092 176.231 176.094 0.075 0.000 1.029 187 V CA 0.246 62.557 62.300 0.018 0.000 0.874 187 V CB 0.911 32.705 31.823 -0.049 0.000 0.985 187 V HN 1.394 nan 8.190 nan 0.000 0.438 188 T N 2.860 117.451 114.554 0.061 0.000 2.855 188 T HA 0.811 5.243 4.350 0.137 0.000 0.281 188 T C -0.503 174.254 174.700 0.094 0.000 1.007 188 T CA -0.585 61.600 62.100 0.143 0.000 1.009 188 T CB 1.580 70.528 68.868 0.133 0.000 0.983 188 T HN 0.694 nan 8.240 nan 0.000 0.455 189 I N 2.913 123.559 120.570 0.127 0.000 2.436 189 I HA 0.483 4.735 4.170 0.137 0.000 0.289 189 I C -1.173 175.076 176.117 0.221 0.000 1.010 189 I CA -0.972 60.306 61.300 -0.036 0.000 1.098 189 I CB 1.748 39.402 38.000 -0.576 0.000 1.266 189 I HN 0.615 nan 8.210 nan 0.000 0.434 190 F N 5.290 125.300 119.950 0.099 0.000 2.444 190 F HA 0.576 5.187 4.527 0.141 0.000 0.342 190 F C -0.403 175.542 175.800 0.242 0.000 1.121 190 F CA -0.452 57.683 58.000 0.226 0.000 0.997 190 F CB 1.716 40.838 39.000 0.202 0.000 1.130 190 F HN 0.257 nan 8.300 nan 0.000 0.454 191 T N 4.597 118.920 114.554 -0.385 0.000 2.815 191 T HA 0.248 4.680 4.350 0.137 0.000 0.289 191 T C -0.393 173.978 174.700 -0.549 0.000 1.000 191 T CA -0.442 61.401 62.100 -0.427 0.000 0.958 191 T CB 1.114 69.907 68.868 -0.124 0.000 0.944 191 T HN 0.667 nan 8.240 nan 0.000 0.442 192 T N 2.099 116.338 114.554 -0.525 0.000 2.837 192 T HA 0.271 4.703 4.350 0.137 0.000 0.285 192 T C 0.765 175.431 174.700 -0.057 0.000 0.984 192 T CA -0.518 61.487 62.100 -0.159 0.000 1.049 192 T CB 0.417 69.325 68.868 0.066 0.000 0.947 192 T HN 0.659 nan 8.240 nan 0.000 0.472 193 H N 2.252 121.359 119.070 0.063 0.000 2.586 193 H HA 0.529 5.167 4.556 0.136 0.000 0.273 193 H C 0.599 175.997 175.328 0.117 0.000 0.997 193 H CA -0.053 56.041 56.048 0.076 0.000 1.177 193 H CB 0.790 30.608 29.762 0.095 0.000 1.471 193 H HN 0.677 nan 8.280 nan 0.000 0.538 194 A N 0.635 123.620 122.820 0.276 0.000 2.467 194 A HA 0.468 4.870 4.320 0.137 0.000 0.301 194 A C -0.468 177.317 177.584 0.334 0.000 1.126 194 A CA -0.469 51.745 52.037 0.294 0.000 0.632 194 A CB 0.961 20.165 19.000 0.340 0.000 1.331 194 A HN 0.114 nan 8.150 nan 0.000 0.482 195 T N -1.373 113.409 114.554 0.380 0.000 2.942 195 T HA 0.632 5.064 4.350 0.137 0.000 0.289 195 T C 0.876 175.775 174.700 0.332 0.000 1.044 195 T CA -0.532 61.782 62.100 0.357 0.000 1.023 195 T CB 1.030 70.103 68.868 0.341 0.000 1.123 195 T HN 0.496 nan 8.240 nan 0.000 0.512 196 L N 0.241 121.644 121.223 0.300 0.000 2.044 196 L HA 0.089 4.511 4.340 0.137 0.000 0.205 196 L C 2.621 179.640 176.870 0.249 0.000 1.075 196 L CA 0.948 55.947 54.840 0.264 0.000 0.747 196 L CB -0.480 41.644 42.059 0.108 0.000 0.903 196 L HN 0.654 nan 8.230 nan 0.000 0.435 197 L N -0.778 120.578 121.223 0.223 0.000 2.083 197 L HA -0.133 4.289 4.340 0.137 0.000 0.209 197 L C 2.635 179.584 176.870 0.132 0.000 1.083 197 L CA 1.219 56.162 54.840 0.171 0.000 0.752 197 L CB -1.172 40.997 42.059 0.183 0.000 0.899 197 L HN 0.337 nan 8.230 nan 0.000 0.433 198 G N 0.049 108.964 108.800 0.192 0.000 2.553 198 G HA2 -0.309 3.733 3.960 0.137 0.000 0.218 198 G HA3 -0.309 3.733 3.960 0.137 0.000 0.218 198 G C 1.717 176.279 174.900 -0.564 0.000 1.195 198 G CA 0.785 45.905 45.100 0.032 0.000 0.779 198 G HN 0.264 nan 8.290 nan 0.000 0.577 199 R N -0.969 119.332 120.500 -0.332 0.000 2.081 199 R HA -0.051 4.371 4.340 0.137 0.000 0.235 199 R C 2.435 178.405 176.300 -0.551 0.000 1.131 199 R CA 1.423 57.218 56.100 -0.508 0.000 0.960 199 R CB -0.505 29.676 30.300 -0.199 0.000 0.856 199 R HN 0.527 nan 8.270 nan 0.000 0.436 200 Y N 0.786 120.796 120.300 -0.483 0.000 2.286 200 Y HA -0.057 4.575 4.550 0.136 0.000 0.293 200 Y C 2.330 177.777 175.900 -0.754 0.000 1.124 200 Y CA 0.809 58.447 58.100 -0.770 0.000 1.178 200 Y CB -0.191 37.519 38.460 -1.249 0.000 1.010 200 Y HN -0.051 nan 8.280 nan 0.000 0.536 201 L N -1.471 119.572 121.223 -0.299 0.000 2.046 201 L HA -0.275 4.147 4.340 0.137 0.000 0.208 201 L C 1.586 178.388 176.870 -0.112 0.000 1.077 201 L CA 0.960 55.808 54.840 0.012 0.000 0.747 201 L CB -0.554 41.637 42.059 0.219 0.000 0.896 201 L HN 0.276 nan 8.230 nan 0.000 0.432 202 C N -0.141 118.906 119.300 -0.422 0.000 2.524 202 C HA 0.248 4.790 4.460 0.137 0.000 0.301 202 C C 2.545 177.408 174.990 -0.211 0.000 1.296 202 C CA 0.013 58.812 59.018 -0.365 0.000 1.683 202 C CB -1.406 25.902 27.740 -0.721 0.000 1.764 202 C HN 0.485 nan 8.230 nan 0.000 0.597 203 A N 1.332 124.036 122.820 -0.194 0.000 2.014 203 A HA -0.051 4.351 4.320 0.137 0.000 0.218 203 A C 2.168 179.736 177.584 -0.025 0.000 1.163 203 A CA 2.033 53.988 52.037 -0.136 0.000 0.652 203 A CB -0.224 18.667 19.000 -0.182 0.000 0.808 203 A HN 0.637 nan 8.150 nan 0.000 0.449 204 S N -1.852 113.858 115.700 0.018 0.000 2.431 204 S HA 0.521 5.073 4.470 0.137 0.000 0.210 204 S C 1.165 175.794 174.600 0.048 0.000 1.013 204 S CA 0.685 58.915 58.200 0.051 0.000 0.920 204 S CB -0.687 62.561 63.200 0.080 0.000 0.882 204 S HN 1.949 nan 8.310 nan 0.000 0.567 209 F N 2.188 122.270 119.950 0.221 0.000 1.868 209 F HA 0.203 4.811 4.527 0.135 0.000 0.245 209 F C 0.702 176.524 175.800 0.036 0.000 1.114 209 F CA -0.125 57.902 58.000 0.046 0.000 1.261 209 F CB 0.076 38.998 39.000 -0.131 0.000 1.620 209 F HN 0.356 nan 8.300 nan 0.000 0.567 210 Y N 1.853 122.270 120.300 0.196 0.000 2.569 210 Y HA -0.091 4.541 4.550 0.136 0.000 0.293 210 Y C 1.837 177.827 175.900 0.149 0.000 1.144 210 Y CA 1.241 59.404 58.100 0.106 0.000 1.321 210 Y CB -0.748 37.779 38.460 0.110 0.000 0.982 210 Y HN 0.197 nan 8.280 nan 0.000 0.558 211 N N -0.825 118.026 118.700 0.253 0.000 2.333 211 N HA -0.024 4.798 4.740 0.137 0.000 0.183 211 N C 0.784 176.376 175.510 0.138 0.000 1.030 211 N CA 1.387 54.561 53.050 0.207 0.000 0.867 211 N CB -0.279 38.326 38.487 0.195 0.000 1.027 211 N HN 0.316 nan 8.380 nan 0.000 0.435 212 C N 1.650 121.002 119.300 0.088 0.000 2.534 212 C HA 0.513 5.055 4.460 0.137 0.000 0.285 212 C C 1.486 176.461 174.990 -0.024 0.000 1.505 212 C CA -1.023 58.020 59.018 0.041 0.000 1.715 212 C CB -1.609 26.165 27.740 0.058 0.000 2.935 212 C HN 0.254 nan 8.230 nan 0.000 0.540 213 L N -1.860 119.291 121.223 -0.121 0.000 2.513 213 L HA 0.393 4.815 4.340 0.137 0.000 0.222 213 L C 1.917 178.681 176.870 -0.176 0.000 1.096 213 L CA 1.238 55.952 54.840 -0.211 0.000 0.857 213 L CB -1.120 40.616 42.059 -0.538 0.000 1.026 213 L HN 0.296 nan 8.230 nan 0.000 0.469 214 E N 0.862 120.953 120.200 -0.182 0.000 2.409 214 E HA -0.063 4.369 4.350 0.137 0.000 0.198 214 E C 0.889 177.390 176.600 -0.165 0.000 1.024 214 E CA 0.966 57.183 56.400 -0.305 0.000 0.861 214 E CB -0.003 29.522 29.700 -0.292 0.000 0.788 214 E HN 0.728 nan 8.360 nan 0.000 0.521 215 S N -0.335 115.315 115.700 -0.083 0.000 2.809 215 S HA 0.246 4.798 4.470 0.137 0.000 0.248 215 S C -0.230 174.360 174.600 -0.017 0.000 1.071 215 S CA -0.787 57.389 58.200 -0.041 0.000 1.059 215 S CB 0.562 63.751 63.200 -0.018 0.000 0.923 215 S HN 0.046 nan 8.310 nan 0.000 0.516 216 V N 0.289 120.194 119.914 -0.015 0.000 2.715 216 V HA 0.611 4.813 4.120 0.137 0.000 0.310 216 V C -1.192 174.911 176.094 0.016 0.000 1.054 216 V CA -0.680 61.628 62.300 0.013 0.000 0.928 216 V CB 1.872 33.718 31.823 0.037 0.000 1.007 216 V HN 0.302 nan 8.190 nan 0.000 0.437 217 D N 4.108 124.523 120.400 0.025 0.000 2.422 217 D HA 0.175 4.897 4.640 0.137 0.000 0.227 217 D C 1.277 177.589 176.300 0.020 0.000 1.190 217 D CA 0.449 54.466 54.000 0.027 0.000 0.905 217 D CB 1.245 42.060 40.800 0.026 0.000 1.034 217 D HN 0.677 nan 8.370 nan 0.000 0.507 218 V N 2.023 121.932 119.914 -0.007 0.000 2.282 218 V HA -0.260 3.942 4.120 0.137 0.000 0.249 218 V C 1.496 177.472 176.094 -0.196 0.000 1.057 218 V CA 1.642 63.868 62.300 -0.123 0.000 1.032 218 V CB -0.430 31.335 31.823 -0.097 0.000 0.645 218 V HN 0.270 nan 8.190 nan 0.000 0.447 219 D N -0.718 119.658 120.400 -0.040 0.000 2.117 219 D HA -0.153 4.569 4.640 0.137 0.000 0.197 219 D C 2.139 178.419 176.300 -0.034 0.000 0.987 219 D CA 1.889 55.910 54.000 0.035 0.000 0.829 219 D CB -0.557 40.305 40.800 0.103 0.000 0.961 219 D HN 0.758 nan 8.370 nan 0.000 0.460 220 H N 1.067 120.075 119.070 -0.104 0.000 2.293 220 H HA -0.082 4.556 4.556 0.137 0.000 0.300 220 H C 1.630 176.867 175.328 -0.153 0.000 1.082 220 H CA 1.282 57.255 56.048 -0.125 0.000 1.308 220 H CB 0.490 30.189 29.762 -0.104 0.000 1.375 220 H HN 0.039 nan 8.280 nan 0.000 0.495 221 E N 0.819 120.911 120.200 -0.179 0.000 2.058 221 E HA -0.152 4.280 4.350 0.137 0.000 0.194 221 E C 2.416 178.865 176.600 -0.252 0.000 0.997 221 E CA 0.914 57.152 56.400 -0.270 0.000 0.801 221 E CB -0.600 29.067 29.700 -0.057 0.000 0.746 221 E HN 0.550 nan 8.360 nan 0.000 0.450 222 A N 1.371 124.093 122.820 -0.165 0.000 1.917 222 A HA -0.164 4.238 4.320 0.137 0.000 0.219 222 A C 2.536 180.071 177.584 -0.081 0.000 1.182 222 A CA 2.278 54.251 52.037 -0.106 0.000 0.633 222 A CB -1.238 17.659 19.000 -0.173 0.000 0.819 222 A HN 0.362 nan 8.150 nan 0.000 0.448 223 G N -0.811 107.901 108.800 -0.148 0.000 2.408 223 G HA2 -0.242 3.800 3.960 0.137 0.000 0.217 223 G HA3 -0.242 3.800 3.960 0.137 0.000 0.217 223 G C 1.694 176.448 174.900 -0.243 0.000 1.150 223 G CA 1.017 46.012 45.100 -0.176 0.000 0.776 223 G HN 0.618 nan 8.290 nan 0.000 0.542 224 R N -0.834 119.410 120.500 -0.427 0.000 2.189 224 R HA 0.048 4.470 4.340 0.137 0.000 0.223 224 R C 1.630 177.698 176.300 -0.386 0.000 1.092 224 R CA 0.864 56.678 56.100 -0.477 0.000 0.989 224 R CB -0.255 29.626 30.300 -0.698 0.000 0.876 224 R HN 0.351 nan 8.270 nan 0.000 0.457 225 F N -0.365 119.471 119.950 -0.190 0.000 2.698 225 F HA 0.338 4.947 4.527 0.138 0.000 0.295 225 F C 1.490 177.157 175.800 -0.223 0.000 1.124 225 F CA 0.703 58.575 58.000 -0.213 0.000 1.426 225 F CB 0.598 39.375 39.000 -0.373 0.000 1.120 225 F HN 0.268 nan 8.300 nan 0.000 0.583 226 G N 0.643 109.432 108.800 -0.019 0.000 2.165 226 G HA2 -0.212 3.830 3.960 0.137 0.000 0.226 226 G HA3 -0.212 3.830 3.960 0.137 0.000 0.226 226 G C 0.456 175.321 174.900 -0.058 0.000 1.035 226 G CA 0.270 45.371 45.100 0.002 0.000 0.744 226 G HN 0.187 nan 8.290 nan 0.000 0.501 227 I N -0.693 119.784 120.570 -0.154 0.000 4.225 227 I HA 0.212 4.464 4.170 0.137 0.000 0.327 227 I C 1.717 177.650 176.117 -0.308 0.000 1.422 227 I CA -0.783 60.294 61.300 -0.373 0.000 1.150 227 I CB -1.005 36.724 38.000 -0.451 0.000 1.192 227 I HN 0.252 nan 8.210 nan 0.000 0.440 228 Y N 3.588 123.781 120.300 -0.178 0.000 2.151 228 Y HA -0.310 4.322 4.550 0.137 0.000 0.284 228 Y C 2.888 178.785 175.900 -0.004 0.000 1.166 228 Y CA 2.489 60.576 58.100 -0.022 0.000 1.163 228 Y CB -0.193 38.301 38.460 0.058 0.000 0.974 228 Y HN 0.421 nan 8.280 nan 0.000 0.511 229 H N -1.198 117.845 119.070 -0.046 0.000 2.372 229 H HA 0.029 4.667 4.556 0.137 0.000 0.301 229 H C 2.132 177.338 175.328 -0.204 0.000 1.065 229 H CA 1.258 57.237 56.048 -0.115 0.000 1.364 229 H CB -0.654 29.108 29.762 -0.000 0.000 1.406 229 H HN 0.307 nan 8.280 nan 0.000 0.521 230 R N 0.150 120.210 120.500 -0.735 0.000 2.083 230 R HA -0.180 4.242 4.340 0.137 0.000 0.237 230 R C 2.382 178.289 176.300 -0.656 0.000 1.137 230 R CA 1.662 57.263 56.100 -0.833 0.000 0.951 230 R CB -0.733 28.918 30.300 -1.081 0.000 0.851 230 R HN 0.315 nan 8.270 nan 0.000 0.434 231 Y N 1.202 121.163 120.300 -0.565 0.000 2.165 231 Y HA -0.303 4.329 4.550 0.137 0.000 0.286 231 Y C 2.384 178.083 175.900 -0.335 0.000 1.155 231 Y CA 1.132 59.003 58.100 -0.382 0.000 1.164 231 Y CB -0.450 37.852 38.460 -0.263 0.000 0.978 231 Y HN 0.057 nan 8.280 nan 0.000 0.513 232 C N 0.144 119.164 119.300 -0.467 0.000 2.429 232 C HA -0.188 4.354 4.460 0.137 0.000 0.277 232 C C 2.769 177.557 174.990 -0.336 0.000 1.262 232 C CA 1.334 60.083 59.018 -0.448 0.000 1.733 232 C CB -1.400 26.105 27.740 -0.390 0.000 2.010 232 C HN 0.634 nan 8.230 nan 0.000 0.483 233 I N 0.740 121.161 120.570 -0.248 0.000 2.163 233 I HA -0.249 4.003 4.170 0.137 0.000 0.243 233 I C 2.613 178.621 176.117 -0.181 0.000 1.085 233 I CA 2.066 63.285 61.300 -0.135 0.000 1.347 233 I CB -0.535 37.498 38.000 0.055 0.000 1.044 233 I HN 0.459 nan 8.210 nan 0.000 0.408 234 E N 1.246 121.324 120.200 -0.203 0.000 2.031 234 E HA -0.289 4.143 4.350 0.137 0.000 0.193 234 E C 2.445 178.881 176.600 -0.274 0.000 0.994 234 E CA 1.276 57.608 56.400 -0.113 0.000 0.800 234 E CB -0.169 29.502 29.700 -0.050 0.000 0.752 234 E HN 0.236 nan 8.360 nan 0.000 0.447 235 R N 0.031 120.255 120.500 -0.460 0.000 2.105 235 R HA -0.158 4.264 4.340 0.137 0.000 0.239 235 R C 2.109 178.260 176.300 -0.248 0.000 1.135 235 R CA 1.366 57.222 56.100 -0.407 0.000 0.967 235 R CB -0.317 29.641 30.300 -0.570 0.000 0.861 235 R HN 0.280 nan 8.270 nan 0.000 0.442 236 A N 0.446 123.100 122.820 -0.276 0.000 1.968 236 A HA 0.022 4.424 4.320 0.137 0.000 0.217 236 A C 2.274 179.667 177.584 -0.318 0.000 1.169 236 A CA 1.256 53.154 52.037 -0.231 0.000 0.638 236 A CB -0.459 18.409 19.000 -0.222 0.000 0.812 236 A HN 0.519 nan 8.150 nan 0.000 0.446 237 A N 0.267 122.802 122.820 -0.474 0.000 1.845 237 A HA 0.144 4.546 4.320 0.137 0.000 0.215 237 A C 2.548 179.712 177.584 -0.700 0.000 1.195 237 A CA 2.204 53.768 52.037 -0.789 0.000 0.616 237 A CB -1.275 16.875 19.000 -1.416 0.000 0.832 237 A HN 1.101 nan 8.150 nan 0.000 0.443 238 A N -1.267 121.173 122.820 -0.634 0.000 1.917 238 A HA -0.255 4.147 4.320 0.137 0.000 0.219 238 A C 2.081 179.290 177.584 -0.625 0.000 1.182 238 A CA 1.884 53.475 52.037 -0.743 0.000 0.633 238 A CB -0.963 17.270 19.000 -1.279 0.000 0.819 238 A HN 0.701 nan 8.150 nan 0.000 0.448 239 H N -0.666 118.182 119.070 -0.370 0.000 2.436 239 H HA 0.045 4.684 4.556 0.138 0.000 0.294 239 H C 2.185 177.396 175.328 -0.195 0.000 1.048 239 H CA 1.469 57.368 56.048 -0.247 0.000 1.353 239 H CB -0.016 29.620 29.762 -0.211 0.000 1.414 239 H HN 0.506 nan 8.280 nan 0.000 0.536 240 S N 0.424 116.051 115.700 -0.121 0.000 2.496 240 S HA 0.160 4.712 4.470 0.137 0.000 0.224 240 S C 1.218 175.744 174.600 -0.124 0.000 0.996 240 S CA 0.115 58.234 58.200 -0.135 0.000 0.927 240 S CB 0.144 63.227 63.200 -0.195 0.000 0.774 240 S HN 0.378 nan 8.310 nan 0.000 0.524 241 A N 2.034 124.788 122.820 -0.111 0.000 2.440 241 A HA 0.238 4.640 4.320 0.137 0.000 0.251 241 A C 0.822 178.403 177.584 -0.006 0.000 1.089 241 A CA -0.498 51.522 52.037 -0.028 0.000 0.779 241 A CB 0.177 19.234 19.000 0.095 0.000 1.022 241 A HN 0.101 nan 8.150 nan 0.000 0.492 242 D N 1.001 121.394 120.400 -0.013 0.000 2.106 242 D HA -0.101 4.621 4.640 0.137 0.000 0.191 242 D C 0.428 176.727 176.300 -0.003 0.000 0.997 242 D CA 1.726 55.709 54.000 -0.028 0.000 0.834 242 D CB -0.159 40.607 40.800 -0.057 0.000 0.956 242 D HN 0.257 nan 8.370 nan 0.000 0.448 243 V N 1.074 120.998 119.914 0.016 0.000 2.448 243 V HA 0.252 4.454 4.120 0.137 0.000 0.295 243 V C -0.667 175.503 176.094 0.127 0.000 1.025 243 V CA -0.886 61.428 62.300 0.025 0.000 0.859 243 V CB 1.900 33.690 31.823 -0.055 0.000 0.988 243 V HN -0.067 nan 8.190 nan 0.000 0.431 244 F N 4.900 124.827 119.950 -0.039 0.000 2.450 244 F HA 0.853 5.466 4.527 0.143 0.000 0.332 244 F C 0.239 175.991 175.800 -0.081 0.000 1.093 244 F CA -0.365 57.623 58.000 -0.020 0.000 1.003 244 F CB 1.924 40.923 39.000 -0.001 0.000 1.151 244 F HN 0.647 nan 8.300 nan 0.000 0.474 245 T N 0.891 115.041 114.554 -0.673 0.000 2.816 245 T HA 0.803 5.235 4.350 0.137 0.000 0.299 245 T C -0.599 173.618 174.700 -0.805 0.000 1.230 245 T CA -0.389 61.306 62.100 -0.675 0.000 1.007 245 T CB 1.549 70.184 68.868 -0.388 0.000 1.289 245 T HN 0.822 nan 8.240 nan 0.000 0.508 246 T N -1.980 112.245 114.554 -0.549 0.000 2.831 246 T HA 0.606 5.038 4.350 0.137 0.000 0.287 246 T C 1.286 175.781 174.700 -0.343 0.000 1.070 246 T CA -0.110 61.739 62.100 -0.419 0.000 1.010 246 T CB 1.093 69.784 68.868 -0.295 0.000 1.264 246 T HN 1.436 nan 8.240 nan 0.000 0.532 247 V N -1.305 118.423 119.914 -0.310 0.000 3.406 247 V HA 0.400 4.602 4.120 0.137 0.000 0.263 247 V C 0.599 176.584 176.094 -0.181 0.000 1.172 247 V CA 0.877 62.981 62.300 -0.326 0.000 1.140 247 V CB -1.248 30.360 31.823 -0.358 0.000 0.784 247 V HN 1.253 nan 8.190 nan 0.000 0.467 248 S N -2.343 113.327 115.700 -0.051 0.000 2.588 248 S HA 0.391 4.943 4.470 0.137 0.000 0.269 248 S C 0.178 174.815 174.600 0.062 0.000 1.157 248 S CA -0.542 57.713 58.200 0.092 0.000 0.824 248 S CB 1.762 65.097 63.200 0.225 0.000 1.126 248 S HN 0.020 nan 8.310 nan 0.000 0.464 249 Q N 0.027 119.885 119.800 0.097 0.000 2.167 249 Q HA 0.012 4.434 4.340 0.137 0.000 0.202 249 Q C 1.774 177.829 176.000 0.092 0.000 0.970 249 Q CA 1.306 57.152 55.803 0.072 0.000 0.855 249 Q CB -0.487 28.288 28.738 0.062 0.000 0.911 249 Q HN 0.787 nan 8.270 nan 0.000 0.438 250 I N 0.320 120.944 120.570 0.091 0.000 2.286 250 I HA -0.173 4.079 4.170 0.137 0.000 0.245 250 I C 1.751 178.010 176.117 0.237 0.000 1.104 250 I CA 1.530 62.911 61.300 0.134 0.000 1.397 250 I CB -0.476 37.551 38.000 0.046 0.000 1.072 250 I HN 0.029 nan 8.210 nan 0.000 0.417 251 T N 1.052 115.700 114.554 0.156 0.000 2.833 251 T HA -0.082 4.350 4.350 0.137 0.000 0.269 251 T C 1.928 176.704 174.700 0.126 0.000 1.054 251 T CA 1.259 63.450 62.100 0.152 0.000 1.135 251 T CB -0.550 68.364 68.868 0.077 0.000 0.869 251 T HN 0.488 nan 8.240 nan 0.000 0.466 252 A N 0.601 123.466 122.820 0.075 0.000 2.070 252 A HA 0.022 4.424 4.320 0.137 0.000 0.220 252 A C 1.932 179.571 177.584 0.092 0.000 1.159 252 A CA 0.950 53.003 52.037 0.027 0.000 0.656 252 A CB -0.855 18.137 19.000 -0.014 0.000 0.800 252 A HN 0.572 nan 8.150 nan 0.000 0.453 253 F N 0.713 120.682 119.950 0.031 0.000 2.128 253 F HA -0.116 4.492 4.527 0.135 0.000 0.295 253 F C 2.194 178.030 175.800 0.060 0.000 1.100 253 F CA 1.959 59.978 58.000 0.032 0.000 1.260 253 F CB -0.148 38.919 39.000 0.112 0.000 1.009 253 F HN 0.320 nan 8.300 nan 0.000 0.476 254 E N 0.748 120.969 120.200 0.034 0.000 2.033 254 E HA -0.297 4.135 4.350 0.137 0.000 0.199 254 E C 2.384 178.993 176.600 0.015 0.000 1.011 254 E CA 1.313 57.721 56.400 0.014 0.000 0.815 254 E CB -0.633 29.238 29.700 0.285 0.000 0.755 254 E HN 0.531 nan 8.360 nan 0.000 0.451 255 A N 1.585 124.462 122.820 0.095 0.000 1.869 255 A HA -0.358 4.044 4.320 0.137 0.000 0.218 255 A C 2.156 179.798 177.584 0.097 0.000 1.203 255 A CA 2.209 54.345 52.037 0.165 0.000 0.638 255 A CB -0.871 18.240 19.000 0.186 0.000 0.831 255 A HN 0.411 nan 8.150 nan 0.000 0.450 256 E N -1.019 119.158 120.200 -0.038 0.000 2.130 256 E HA -0.287 4.145 4.350 0.137 0.000 0.196 256 E C 1.655 178.157 176.600 -0.162 0.000 0.998 256 E CA 1.815 58.136 56.400 -0.130 0.000 0.806 256 E CB -0.248 29.280 29.700 -0.287 0.000 0.738 256 E HN 0.876 nan 8.360 nan 0.000 0.459 257 H N -1.053 117.971 119.070 -0.076 0.000 2.562 257 H HA 0.188 4.827 4.556 0.138 0.000 0.267 257 H C 1.761 177.080 175.328 -0.015 0.000 0.959 257 H CA 0.331 56.326 56.048 -0.087 0.000 1.204 257 H CB 0.543 30.162 29.762 -0.239 0.000 1.430 257 H HN 0.137 nan 8.280 nan 0.000 0.545 258 L N -0.182 121.113 121.223 0.121 0.000 2.357 258 L HA 0.091 4.513 4.340 0.137 0.000 0.211 258 L C 1.273 178.306 176.870 0.272 0.000 1.075 258 L CA 0.543 55.493 54.840 0.183 0.000 0.830 258 L CB 0.272 42.447 42.059 0.194 0.000 0.996 258 L HN 0.277 nan 8.230 nan 0.000 0.467 259 L N -0.873 120.467 121.223 0.195 0.000 2.590 259 L HA 0.119 4.541 4.340 0.137 0.000 0.227 259 L C 0.333 177.245 176.870 0.070 0.000 1.099 259 L CA -0.010 54.896 54.840 0.110 0.000 0.872 259 L CB 0.320 42.391 42.059 0.019 0.000 1.088 259 L HN 0.099 nan 8.230 nan 0.000 0.479 260 K N 0.909 121.378 120.400 0.116 0.000 3.218 260 K HA -0.162 4.240 4.320 0.137 0.000 0.276 260 K C -0.044 176.624 176.600 0.113 0.000 1.173 260 K CA 0.633 57.016 56.287 0.159 0.000 0.812 260 K CB -1.681 30.972 32.500 0.256 0.000 1.275 260 K HN 0.466 nan 8.250 nan 0.000 0.504 261 R N 0.649 121.148 120.500 -0.001 0.000 2.542 261 R HA 0.184 4.606 4.340 0.137 0.000 0.284 261 R C -0.880 175.503 176.300 0.139 0.000 1.167 261 R CA -0.726 55.377 56.100 0.006 0.000 1.000 261 R CB 1.241 31.381 30.300 -0.266 0.000 1.229 261 R HN 0.114 nan 8.270 nan 0.000 0.416 262 K N 5.422 125.883 120.400 0.102 0.000 2.453 262 K HA 0.116 4.518 4.320 0.137 0.000 0.280 262 K C -2.100 174.574 176.600 0.123 0.000 1.045 262 K CA -1.158 55.177 56.287 0.080 0.000 1.059 262 K CB 0.527 33.054 32.500 0.044 0.000 0.901 262 K HN 0.324 nan 8.250 nan 0.000 0.475 263 P HA -0.055 nan 4.420 nan 0.000 0.264 263 P C -0.452 176.802 177.300 -0.075 0.000 1.183 263 P CA 0.064 63.078 63.100 -0.144 0.000 0.763 263 P CB 0.537 32.032 31.700 -0.341 0.000 0.807 264 D N 1.237 121.597 120.400 -0.067 0.000 2.312 264 D HA 0.063 4.785 4.640 0.137 0.000 0.211 264 D C 1.246 177.500 176.300 -0.077 0.000 0.964 264 D CA 1.131 55.102 54.000 -0.049 0.000 0.877 264 D CB 0.138 40.918 40.800 -0.033 0.000 0.924 264 D HN 0.550 nan 8.370 nan 0.000 0.515 265 G N -0.652 108.071 108.800 -0.127 0.000 2.340 265 G HA2 0.390 4.432 3.960 0.137 0.000 0.299 265 G HA3 0.390 4.432 3.960 0.137 0.000 0.299 265 G C -1.868 172.939 174.900 -0.156 0.000 1.291 265 G CA -0.694 44.338 45.100 -0.112 0.000 0.841 265 G HN -0.076 nan 8.290 nan 0.000 0.500 266 I N 0.422 120.921 120.570 -0.120 0.000 2.509 266 I HA 0.531 4.783 4.170 0.137 0.000 0.293 266 I C -0.360 175.653 176.117 -0.174 0.000 1.020 266 I CA -1.008 60.213 61.300 -0.132 0.000 1.088 266 I CB 1.478 39.455 38.000 -0.037 0.000 1.267 266 I HN 0.397 nan 8.210 nan 0.000 0.430 267 L N 7.335 128.405 121.223 -0.255 0.000 2.556 267 L HA 0.332 4.754 4.340 0.137 0.000 0.243 267 L C -2.324 174.352 176.870 -0.324 0.000 1.331 267 L CA -1.417 53.240 54.840 -0.304 0.000 0.927 267 L CB 1.112 42.886 42.059 -0.475 0.000 1.219 267 L HN 0.275 nan 8.230 nan 0.000 0.490 268 P HA -0.005 nan 4.420 nan 0.000 0.266 268 P C -0.758 175.974 177.300 -0.946 0.000 1.195 268 P CA -0.036 62.551 63.100 -0.855 0.000 0.768 268 P CB 0.416 31.558 31.700 -0.930 0.000 0.838 269 N N 1.588 119.261 118.700 -1.711 0.000 2.411 269 N HA 0.238 5.060 4.740 0.137 0.000 0.259 269 N C 0.801 175.656 175.510 -1.092 0.000 1.103 269 N CA 0.175 52.473 53.050 -1.253 0.000 0.954 269 N CB 0.698 38.339 38.487 -1.410 0.000 1.085 269 N HN 0.442 nan 8.380 nan 0.000 0.485 270 G N 1.050 108.843 108.800 -1.677 0.000 2.531 270 G HA2 0.716 4.758 3.960 0.137 0.000 0.281 270 G HA3 0.716 4.758 3.960 0.137 0.000 0.281 270 G C -0.377 173.857 174.900 -1.110 0.000 1.382 270 G CA -0.313 43.930 45.100 -1.429 0.000 1.045 270 G HN 0.425 nan 8.290 nan 0.000 0.533 271 L N -1.709 119.104 121.223 -0.683 0.000 2.479 271 L HA 0.357 4.779 4.340 0.137 0.000 0.255 271 L C -0.690 176.241 176.870 0.102 0.000 1.026 271 L CA -0.964 53.820 54.840 -0.094 0.000 0.842 271 L CB 2.262 44.361 42.059 0.066 0.000 1.444 271 L HN 0.312 nan 8.230 nan 0.000 0.409 272 N N 0.116 118.986 118.700 0.283 0.000 3.188 272 N HA 0.186 5.008 4.740 0.137 0.000 0.279 272 N C 0.877 176.553 175.510 0.276 0.000 1.213 272 N CA -0.023 53.178 53.050 0.253 0.000 1.138 272 N CB 0.588 39.186 38.487 0.185 0.000 1.417 272 N HN 0.444 nan 8.380 nan 0.000 0.526 273 V N 1.890 121.936 119.914 0.220 0.000 2.313 273 V HA -0.357 3.845 4.120 0.137 0.000 0.253 273 V C 2.123 178.368 176.094 0.252 0.000 1.070 273 V CA 1.603 64.040 62.300 0.229 0.000 1.057 273 V CB -0.520 31.353 31.823 0.084 0.000 0.653 273 V HN 0.613 nan 8.190 nan 0.000 0.450 274 I N -0.017 120.642 120.570 0.149 0.000 2.103 274 I HA -0.429 3.823 4.170 0.137 0.000 0.241 274 I C 2.492 178.661 176.117 0.087 0.000 1.036 274 I CA 2.568 63.925 61.300 0.095 0.000 1.300 274 I CB -0.611 37.421 38.000 0.054 0.000 1.010 274 I HN 0.306 nan 8.210 nan 0.000 0.406 275 K N 0.367 120.804 120.400 0.061 0.000 2.442 275 K HA -0.182 4.220 4.320 0.137 0.000 0.199 275 K C 1.687 178.150 176.600 -0.228 0.000 1.044 275 K CA 1.382 57.610 56.287 -0.098 0.000 0.941 275 K CB -0.058 32.342 32.500 -0.166 0.000 0.759 275 K HN 0.227 nan 8.250 nan 0.000 0.472 276 F N 0.248 120.199 119.950 0.002 0.000 2.315 276 F HA 0.148 4.755 4.527 0.134 0.000 0.284 276 F C 1.301 177.100 175.800 -0.002 0.000 1.049 276 F CA 0.152 58.154 58.000 0.002 0.000 1.323 276 F CB 0.061 39.065 39.000 0.007 0.000 1.113 276 F HN -0.064 nan 8.300 nan 0.000 0.544 285 L N 2.318 123.566 121.223 0.041 0.000 2.010 285 L HA -0.135 4.287 4.340 0.137 0.000 0.219 285 L C 2.442 179.336 176.870 0.040 0.000 1.077 285 L CA 2.924 57.783 54.840 0.032 0.000 0.773 285 L CB -1.559 40.523 42.059 0.037 0.000 0.892 285 L HN 0.759 nan 8.230 nan 0.000 0.436 286 H N -0.303 118.756 119.070 -0.018 0.000 2.296 286 H HA -0.234 4.404 4.556 0.137 0.000 0.291 286 H C 2.040 177.353 175.328 -0.026 0.000 1.074 286 H CA 2.559 58.587 56.048 -0.034 0.000 1.176 286 H CB -0.811 28.942 29.762 -0.016 0.000 1.357 286 H HN 0.370 nan 8.280 nan 0.000 0.520 287 A N 0.614 123.147 122.820 -0.477 0.000 1.927 287 A HA -0.217 4.185 4.320 0.137 0.000 0.220 287 A C 2.648 180.106 177.584 -0.210 0.000 1.185 287 A CA 2.174 53.954 52.037 -0.428 0.000 0.639 287 A CB -1.323 17.565 19.000 -0.187 0.000 0.820 287 A HN 0.554 nan 8.150 nan 0.000 0.451 288 L N -1.009 120.145 121.223 -0.116 0.000 2.042 288 L HA -0.153 4.269 4.340 0.137 0.000 0.210 288 L C 2.085 178.914 176.870 -0.069 0.000 1.076 288 L CA 2.516 57.316 54.840 -0.067 0.000 0.749 288 L CB -0.370 41.666 42.059 -0.038 0.000 0.893 288 L HN 0.210 nan 8.230 nan 0.000 0.432 289 K N -0.278 120.072 120.400 -0.084 0.000 2.167 289 K HA -0.063 4.339 4.320 0.137 0.000 0.203 289 K C 2.076 178.624 176.600 -0.087 0.000 1.052 289 K CA 0.910 57.151 56.287 -0.076 0.000 0.956 289 K CB -0.279 32.178 32.500 -0.072 0.000 0.735 289 K HN 0.232 nan 8.250 nan 0.000 0.451 290 K N 0.787 121.115 120.400 -0.120 0.000 2.211 290 K HA -0.181 4.221 4.320 0.137 0.000 0.204 290 K C 1.501 178.128 176.600 0.045 0.000 1.047 290 K CA 1.229 57.496 56.287 -0.033 0.000 0.935 290 K CB 0.159 32.600 32.500 -0.100 0.000 0.728 290 K HN 0.037 nan 8.250 nan 0.000 0.452 291 E N 0.907 121.107 120.200 -0.000 0.000 2.072 291 E HA -0.154 4.278 4.350 0.137 0.000 0.191 291 E C 1.814 178.435 176.600 0.036 0.000 0.985 291 E CA 1.183 57.601 56.400 0.030 0.000 0.801 291 E CB 0.081 29.784 29.700 0.005 0.000 0.750 291 E HN 0.292 nan 8.360 nan 0.000 0.452 292 K N 0.287 120.691 120.400 0.007 0.000 2.097 292 K HA -0.061 4.341 4.320 0.137 0.000 0.206 292 K C 2.276 178.896 176.600 0.034 0.000 1.049 292 K CA 0.899 57.192 56.287 0.010 0.000 0.933 292 K CB -0.110 32.381 32.500 -0.016 0.000 0.717 292 K HN 0.125 nan 8.250 nan 0.000 0.442 293 I N 1.519 122.087 120.570 -0.004 0.000 2.226 293 I HA -0.299 3.953 4.170 0.137 0.000 0.245 293 I C 1.728 177.922 176.117 0.128 0.000 1.100 293 I CA 1.004 62.284 61.300 -0.034 0.000 1.374 293 I CB -0.436 37.365 38.000 -0.331 0.000 1.057 293 I HN 0.205 nan 8.210 nan 0.000 0.413 294 N N 1.069 119.873 118.700 0.174 0.000 2.149 294 N HA -0.193 4.629 4.740 0.137 0.000 0.188 294 N C 1.398 176.978 175.510 0.118 0.000 1.019 294 N CA 1.446 54.631 53.050 0.225 0.000 0.857 294 N CB -0.488 38.122 38.487 0.205 0.000 0.997 294 N HN 0.328 nan 8.380 nan 0.000 0.426 295 D N -0.116 120.341 120.400 0.095 0.000 2.178 295 D HA -0.113 4.609 4.640 0.137 0.000 0.201 295 D C 1.647 178.003 176.300 0.094 0.000 0.980 295 D CA 0.383 54.418 54.000 0.059 0.000 0.842 295 D CB -0.344 40.483 40.800 0.046 0.000 0.948 295 D HN 0.232 nan 8.370 nan 0.000 0.472 296 F N 1.247 121.219 119.950 0.037 0.000 2.084 296 F HA -0.196 4.414 4.527 0.137 0.000 0.296 296 F C 2.114 178.023 175.800 0.181 0.000 1.111 296 F CA 1.054 59.104 58.000 0.085 0.000 1.224 296 F CB -0.553 38.494 39.000 0.079 0.000 0.991 296 F HN -0.192 nan 8.300 nan 0.000 0.471 297 V N 1.547 121.469 119.914 0.014 0.000 2.380 297 V HA -0.329 3.873 4.120 0.137 0.000 0.251 297 V C 2.585 178.606 176.094 -0.122 0.000 1.063 297 V CA 2.293 64.604 62.300 0.019 0.000 1.055 297 V CB -0.828 31.152 31.823 0.261 0.000 0.657 297 V HN 0.335 nan 8.190 nan 0.000 0.455 298 R N 0.127 120.469 120.500 -0.264 0.000 2.070 298 R HA -0.095 4.327 4.340 0.137 0.000 0.233 298 R C 2.528 178.725 176.300 -0.172 0.000 1.137 298 R CA 1.551 57.401 56.100 -0.416 0.000 0.945 298 R CB -0.976 29.125 30.300 -0.330 0.000 0.845 298 R HN 0.575 nan 8.270 nan 0.000 0.430 299 G N -0.038 108.699 108.800 -0.104 0.000 2.470 299 G HA2 -0.276 3.766 3.960 0.137 0.000 0.220 299 G HA3 -0.276 3.766 3.960 0.137 0.000 0.220 299 G C 1.223 176.142 174.900 0.032 0.000 1.121 299 G CA 0.650 45.727 45.100 -0.040 0.000 0.766 299 G HN 0.409 nan 8.290 nan 0.000 0.553 300 H N -1.030 117.913 119.070 -0.211 0.000 2.431 300 H HA 0.143 4.782 4.556 0.137 0.000 0.295 300 H C 1.066 176.279 175.328 -0.191 0.000 1.038 300 H CA 0.422 56.321 56.048 -0.247 0.000 1.360 300 H CB 0.242 29.647 29.762 -0.596 0.000 1.433 300 H HN 0.414 nan 8.280 nan 0.000 0.536 301 F N 1.075 120.959 119.950 -0.110 0.000 2.641 301 F HA 0.059 4.668 4.527 0.136 0.000 0.302 301 F C 0.467 176.191 175.800 -0.128 0.000 1.098 301 F CA -0.531 57.419 58.000 -0.084 0.000 1.318 301 F CB -0.141 38.917 39.000 0.097 0.000 1.035 301 F HN 0.241 nan 8.300 nan 0.000 0.551 302 H N -0.716 118.361 119.070 0.012 0.000 3.192 302 H HA 0.338 4.976 4.556 0.137 0.000 0.295 302 H C 1.169 176.517 175.328 0.033 0.000 0.943 302 H CA 0.156 56.206 56.048 0.003 0.000 1.416 302 H CB 0.197 29.934 29.762 -0.041 0.000 1.434 302 H HN 0.355 nan 8.280 nan 0.000 0.565 303 G N 1.866 110.678 108.800 0.021 0.000 2.232 303 G HA2 -0.302 3.740 3.960 0.137 0.000 0.226 303 G HA3 -0.302 3.740 3.960 0.137 0.000 0.226 303 G C 0.478 175.386 174.900 0.012 0.000 0.996 303 G CA 0.017 45.105 45.100 -0.020 0.000 0.626 303 G HN 1.455 nan 8.290 nan 0.000 0.509 304 C N -2.143 117.198 119.300 0.069 0.000 3.236 304 C HA 0.663 5.205 4.460 0.137 0.000 0.208 304 C C -0.133 175.030 174.990 0.288 0.000 1.879 304 C CA -1.537 57.569 59.018 0.147 0.000 1.262 304 C CB -1.319 26.495 27.740 0.124 0.000 2.186 304 C HN 0.610 nan 8.230 nan 0.000 0.552 305 F N 4.577 124.543 119.950 0.026 0.000 2.515 305 F HA 0.395 5.004 4.527 0.136 0.000 0.353 305 F C 0.636 176.346 175.800 -0.151 0.000 1.213 305 F CA -0.707 57.219 58.000 -0.123 0.000 1.194 305 F CB 0.306 39.210 39.000 -0.161 0.000 1.488 305 F HN 0.593 nan 8.300 nan 0.000 0.619 306 D N 4.162 124.437 120.400 -0.210 0.000 2.593 306 D HA 0.110 4.832 4.640 0.137 0.000 0.241 306 D C -0.358 175.859 176.300 -0.138 0.000 1.257 306 D CA -0.119 53.779 54.000 -0.171 0.000 0.828 306 D CB -0.927 39.886 40.800 0.022 0.000 1.049 306 D HN 0.256 nan 8.370 nan 0.000 0.490 307 F N -1.305 118.355 119.950 -0.483 0.000 2.664 307 F HA 0.656 5.265 4.527 0.136 0.000 0.329 307 F C -0.754 174.766 175.800 -0.467 0.000 1.090 307 F CA -1.508 56.274 58.000 -0.363 0.000 0.978 307 F CB 1.045 39.919 39.000 -0.209 0.000 1.378 307 F HN -0.307 nan 8.300 nan 0.000 0.495 308 D N 1.392 121.765 120.400 -0.045 0.000 2.427 308 D HA 0.298 5.020 4.640 0.137 0.000 0.226 308 D C 0.737 177.066 176.300 0.049 0.000 1.076 308 D CA -0.299 53.647 54.000 -0.089 0.000 0.849 308 D CB 1.263 42.034 40.800 -0.049 0.000 1.052 308 D HN 0.708 nan 8.370 nan 0.000 0.515 309 L N 2.349 123.616 121.223 0.074 0.000 2.187 309 L HA -0.142 4.280 4.340 0.137 0.000 0.213 309 L C 0.900 177.824 176.870 0.091 0.000 1.100 309 L CA 0.924 55.867 54.840 0.172 0.000 0.765 309 L CB -0.014 42.190 42.059 0.242 0.000 0.904 309 L HN 0.376 nan 8.230 nan 0.000 0.437 310 D N -0.693 119.738 120.400 0.052 0.000 2.363 310 D HA -0.079 4.643 4.640 0.137 0.000 0.226 310 D C 0.897 177.196 176.300 -0.001 0.000 1.020 310 D CA 0.694 54.711 54.000 0.029 0.000 0.892 310 D CB -0.068 40.743 40.800 0.020 0.000 0.900 310 D HN 0.208 nan 8.370 nan 0.000 0.531 311 N N -0.538 118.160 118.700 -0.004 0.000 2.305 311 N HA 0.020 4.842 4.740 0.137 0.000 0.248 311 N C -1.135 174.341 175.510 -0.057 0.000 1.290 311 N CA -0.054 52.974 53.050 -0.036 0.000 0.873 311 N CB 0.877 39.349 38.487 -0.026 0.000 1.261 311 N HN -0.055 nan 8.380 nan 0.000 0.504 312 T N -1.448 113.068 114.554 -0.063 0.000 2.829 312 T HA 0.598 5.030 4.350 0.137 0.000 0.280 312 T C -0.340 174.188 174.700 -0.286 0.000 0.999 312 T CA -0.728 61.298 62.100 -0.124 0.000 0.983 312 T CB 1.403 70.285 68.868 0.024 0.000 0.968 312 T HN -0.085 nan 8.240 nan 0.000 0.446 313 L N 2.927 123.979 121.223 -0.284 0.000 2.329 313 L HA 0.462 4.884 4.340 0.137 0.000 0.279 313 L C -0.937 175.959 176.870 0.043 0.000 1.014 313 L CA -1.307 53.393 54.840 -0.234 0.000 0.814 313 L CB 1.367 43.344 42.059 -0.136 0.000 1.257 313 L HN 0.678 nan 8.230 nan 0.000 0.424 314 Y N 2.478 123.198 120.300 0.701 0.000 2.454 314 Y HA 0.371 5.002 4.550 0.136 0.000 0.345 314 Y C -0.097 176.235 175.900 0.720 0.000 0.970 314 Y CA -0.827 57.637 58.100 0.607 0.000 1.204 314 Y CB 0.281 39.008 38.460 0.445 0.000 1.122 314 Y HN 0.222 nan 8.280 nan 0.000 0.514 315 F N 4.892 125.170 119.950 0.547 0.000 2.385 315 F HA 0.446 5.057 4.527 0.139 0.000 0.336 315 F C -0.163 175.979 175.800 0.569 0.000 1.100 315 F CA -1.984 56.262 58.000 0.411 0.000 1.116 315 F CB 0.819 40.008 39.000 0.314 0.000 1.166 315 F HN 0.317 nan 8.300 nan 0.000 0.511 316 F N 3.801 123.919 119.950 0.280 0.000 2.569 316 F HA 0.722 5.330 4.527 0.135 0.000 0.312 316 F C -1.696 173.966 175.800 -0.229 0.000 1.109 316 F CA -1.335 56.792 58.000 0.212 0.000 0.919 316 F CB 1.130 40.310 39.000 0.299 0.000 1.211 316 F HN 0.378 nan 8.300 nan 0.000 0.446 317 I N 3.770 124.075 120.570 -0.442 0.000 2.493 317 I HA 0.899 5.151 4.170 0.137 0.000 0.298 317 I C -1.107 175.052 176.117 0.070 0.000 0.998 317 I CA -0.718 60.198 61.300 -0.640 0.000 1.137 317 I CB 1.622 38.987 38.000 -1.058 0.000 1.310 317 I HN 1.093 nan 8.210 nan 0.000 0.445 318 A N 4.391 127.392 122.820 0.302 0.000 2.594 318 A HA 0.989 5.391 4.320 0.137 0.000 0.291 318 A C -0.427 177.294 177.584 0.230 0.000 1.105 318 A CA 0.025 52.293 52.037 0.386 0.000 0.694 318 A CB 1.473 20.909 19.000 0.727 0.000 1.291 318 A HN 1.334 nan 8.150 nan 0.000 0.410 319 G N -0.313 108.561 108.800 0.123 0.000 2.334 319 G HA2 0.298 4.340 3.960 0.137 0.000 0.315 319 G HA3 0.298 4.340 3.960 0.137 0.000 0.315 319 G C -0.789 174.145 174.900 0.056 0.000 1.284 319 G CA -0.611 44.523 45.100 0.057 0.000 0.985 319 G HN 0.826 nan 8.290 nan 0.000 0.504 320 R N -0.580 119.966 120.500 0.076 0.000 2.489 320 R HA 0.172 4.594 4.340 0.137 0.000 0.287 320 R C -0.198 176.204 176.300 0.169 0.000 1.053 320 R CA -0.455 55.712 56.100 0.112 0.000 1.036 320 R CB 0.053 30.424 30.300 0.117 0.000 0.966 320 R HN 0.519 nan 8.270 nan 0.000 0.432 321 Y N 4.030 124.360 120.300 0.050 0.000 2.641 321 Y HA -0.063 4.568 4.550 0.136 0.000 0.338 321 Y C -0.555 175.403 175.900 0.097 0.000 1.203 321 Y CA 0.331 58.481 58.100 0.083 0.000 1.954 321 Y CB -0.309 38.197 38.460 0.078 0.000 1.960 321 Y HN 0.497 nan 8.280 nan 0.000 0.417 322 E N 4.466 124.883 120.200 0.362 0.000 2.546 322 E HA -0.016 4.416 4.350 0.137 0.000 0.227 322 E C 0.400 177.169 176.600 0.282 0.000 1.009 322 E CA -0.395 56.178 56.400 0.287 0.000 0.813 322 E CB 0.347 30.157 29.700 0.183 0.000 1.269 322 E HN 0.724 nan 8.360 nan 0.000 0.432 323 Y N 3.458 123.918 120.300 0.267 0.000 1.888 323 Y HA -0.474 4.159 4.550 0.137 0.000 0.236 323 Y C 2.416 178.381 175.900 0.108 0.000 1.145 323 Y CA 2.605 60.811 58.100 0.176 0.000 1.055 323 Y CB 0.093 38.675 38.460 0.204 0.000 0.893 323 Y HN 0.270 nan 8.280 nan 0.000 0.506 324 K N 0.283 120.747 120.400 0.107 0.000 2.026 324 K HA -0.196 4.206 4.320 0.137 0.000 0.208 324 K C 1.801 178.429 176.600 0.046 0.000 1.048 324 K CA 1.991 58.266 56.287 -0.020 0.000 0.929 324 K CB -0.407 32.146 32.500 0.088 0.000 0.713 324 K HN 0.345 nan 8.250 nan 0.000 0.439 325 N N 0.474 119.256 118.700 0.137 0.000 2.084 325 N HA -0.122 4.700 4.740 0.137 0.000 0.190 325 N C 1.237 176.853 175.510 0.176 0.000 1.030 325 N CA 1.241 54.418 53.050 0.212 0.000 0.849 325 N CB -0.147 38.464 38.487 0.206 0.000 1.012 325 N HN 0.067 nan 8.380 nan 0.000 0.423 326 K N -0.289 120.178 120.400 0.111 0.000 2.487 326 K HA 0.208 4.610 4.320 0.137 0.000 0.192 326 K C 0.462 177.080 176.600 0.030 0.000 1.027 326 K CA 0.302 56.635 56.287 0.077 0.000 1.054 326 K CB -0.233 32.308 32.500 0.068 0.000 0.824 326 K HN 0.288 nan 8.250 nan 0.000 0.510 327 G N -0.266 108.528 108.800 -0.011 0.000 2.182 327 G HA2 -0.295 3.747 3.960 0.137 0.000 0.248 327 G HA3 -0.295 3.747 3.960 0.137 0.000 0.248 327 G C 0.918 175.751 174.900 -0.111 0.000 1.042 327 G CA 0.396 45.464 45.100 -0.053 0.000 0.775 327 G HN 0.347 nan 8.290 nan 0.000 0.501 328 A N 0.428 123.114 122.820 -0.224 0.000 1.972 328 A HA 0.032 4.434 4.320 0.137 0.000 0.219 328 A C 2.285 179.724 177.584 -0.241 0.000 1.169 328 A CA 2.244 54.169 52.037 -0.187 0.000 0.635 328 A CB -0.321 18.549 19.000 -0.217 0.000 0.810 328 A HN 0.858 nan 8.150 nan 0.000 0.446 329 D N 0.140 120.188 120.400 -0.586 0.000 2.095 329 D HA -0.264 4.458 4.640 0.137 0.000 0.192 329 D C 1.964 178.198 176.300 -0.110 0.000 0.990 329 D CA 1.776 55.558 54.000 -0.362 0.000 0.836 329 D CB -0.953 39.611 40.800 -0.393 0.000 0.979 329 D HN 0.412 nan 8.370 nan 0.000 0.447 330 M N -0.610 118.943 119.600 -0.079 0.000 2.151 330 M HA -0.204 4.358 4.480 0.137 0.000 0.256 330 M C 2.366 178.684 176.300 0.029 0.000 1.072 330 M CA 1.887 57.182 55.300 -0.010 0.000 1.090 330 M CB -0.604 32.007 32.600 0.018 0.000 1.294 330 M HN 0.033 nan 8.290 nan 0.000 0.415 331 F N 1.135 121.030 119.950 -0.092 0.000 2.063 331 F HA -0.306 4.304 4.527 0.138 0.000 0.298 331 F C 2.031 177.802 175.800 -0.049 0.000 1.105 331 F CA 2.101 60.055 58.000 -0.077 0.000 1.215 331 F CB -0.559 38.382 39.000 -0.098 0.000 0.972 331 F HN 0.064 nan 8.300 nan 0.000 0.483 332 I N -0.404 120.088 120.570 -0.130 0.000 2.252 332 I HA -0.225 4.027 4.170 0.137 0.000 0.245 332 I C 2.358 178.378 176.117 -0.161 0.000 1.102 332 I CA 1.567 62.741 61.300 -0.209 0.000 1.385 332 I CB -0.511 37.442 38.000 -0.079 0.000 1.064 332 I HN 0.156 nan 8.210 nan 0.000 0.414 333 E N 1.489 121.634 120.200 -0.091 0.000 2.028 333 E HA -0.190 4.242 4.350 0.137 0.000 0.191 333 E C 2.180 178.734 176.600 -0.077 0.000 0.988 333 E CA 1.711 58.072 56.400 -0.064 0.000 0.799 333 E CB -0.270 29.410 29.700 -0.033 0.000 0.755 333 E HN 0.376 nan 8.360 nan 0.000 0.447 334 A N 0.173 122.946 122.820 -0.078 0.000 2.032 334 A HA -0.166 4.236 4.320 0.137 0.000 0.221 334 A C 2.095 179.622 177.584 -0.095 0.000 1.165 334 A CA 1.395 53.393 52.037 -0.066 0.000 0.645 334 A CB -0.591 18.388 19.000 -0.034 0.000 0.807 334 A HN 0.348 nan 8.150 nan 0.000 0.453 335 L N -0.816 120.295 121.223 -0.186 0.000 2.072 335 L HA 0.034 4.456 4.340 0.137 0.000 0.205 335 L C 2.875 179.674 176.870 -0.118 0.000 1.079 335 L CA 1.733 56.447 54.840 -0.209 0.000 0.752 335 L CB -1.059 40.758 42.059 -0.405 0.000 0.906 335 L HN 0.372 nan 8.230 nan 0.000 0.436 336 A N -0.569 122.192 122.820 -0.099 0.000 1.883 336 A HA -0.246 4.156 4.320 0.137 0.000 0.217 336 A C 2.416 180.000 177.584 0.001 0.000 1.186 336 A CA 1.807 53.817 52.037 -0.044 0.000 0.624 336 A CB -0.505 18.474 19.000 -0.036 0.000 0.822 336 A HN 0.380 nan 8.150 nan 0.000 0.444 337 R N -1.189 119.302 120.500 -0.015 0.000 2.152 337 R HA -0.087 4.335 4.340 0.137 0.000 0.232 337 R C 1.990 178.311 176.300 0.035 0.000 1.117 337 R CA 1.305 57.404 56.100 -0.002 0.000 0.981 337 R CB -0.428 29.849 30.300 -0.037 0.000 0.870 337 R HN 0.513 nan 8.270 nan 0.000 0.451 338 L N 0.802 122.032 121.223 0.012 0.000 2.217 338 L HA -0.054 4.368 4.340 0.137 0.000 0.211 338 L C 1.691 178.574 176.870 0.021 0.000 1.107 338 L CA 1.584 56.436 54.840 0.021 0.000 0.783 338 L CB -0.449 41.616 42.059 0.010 0.000 0.919 338 L HN 0.058 nan 8.230 nan 0.000 0.442 339 N N -1.063 117.646 118.700 0.015 0.000 2.058 339 N HA -0.290 4.532 4.740 0.137 0.000 0.191 339 N C 1.894 177.429 175.510 0.041 0.000 1.037 339 N CA 1.914 54.966 53.050 0.004 0.000 0.848 339 N CB -0.533 37.954 38.487 -0.000 0.000 1.021 339 N HN 0.523 nan 8.380 nan 0.000 0.422 340 Y N 1.551 121.832 120.300 -0.031 0.000 1.993 340 Y HA -0.286 4.346 4.550 0.137 0.000 0.267 340 Y C 2.470 178.357 175.900 -0.022 0.000 1.155 340 Y CA 2.279 60.365 58.100 -0.022 0.000 1.105 340 Y CB -0.263 38.186 38.460 -0.018 0.000 0.960 340 Y HN 0.068 nan 8.280 nan 0.000 0.486 341 R N -0.119 120.537 120.500 0.261 0.000 2.134 341 R HA -0.261 4.161 4.340 0.137 0.000 0.248 341 R C 2.233 178.560 176.300 0.044 0.000 1.143 341 R CA 2.204 58.393 56.100 0.149 0.000 0.957 341 R CB -0.890 29.468 30.300 0.095 0.000 0.867 341 R HN 0.435 nan 8.270 nan 0.000 0.441 342 L N 0.523 121.752 121.223 0.011 0.000 2.109 342 L HA -0.136 4.286 4.340 0.137 0.000 0.207 342 L C 2.532 179.368 176.870 -0.055 0.000 1.086 342 L CA 1.151 55.974 54.840 -0.027 0.000 0.760 342 L CB -0.363 41.668 42.059 -0.046 0.000 0.910 342 L HN 0.147 nan 8.230 nan 0.000 0.437 343 K N -0.115 120.235 120.400 -0.083 0.000 2.025 343 K HA -0.119 4.283 4.320 0.137 0.000 0.207 343 K C 2.113 178.634 176.600 -0.131 0.000 1.049 343 K CA 1.136 57.350 56.287 -0.120 0.000 0.933 343 K CB -0.350 32.047 32.500 -0.173 0.000 0.714 343 K HN 0.112 nan 8.250 nan 0.000 0.438 344 V N 2.005 121.821 119.914 -0.163 0.000 2.295 344 V HA -0.212 3.990 4.120 0.137 0.000 0.246 344 V C 2.258 178.320 176.094 -0.054 0.000 1.049 344 V CA 2.227 64.448 62.300 -0.133 0.000 1.024 344 V CB -0.523 31.240 31.823 -0.100 0.000 0.648 344 V HN 0.442 nan 8.190 nan 0.000 0.447 345 S N 0.469 116.153 115.700 -0.027 0.000 2.653 345 S HA 0.098 4.650 4.470 0.137 0.000 0.233 345 S C 1.426 176.009 174.600 -0.028 0.000 0.970 345 S CA 0.490 58.680 58.200 -0.016 0.000 0.947 345 S CB -0.696 62.502 63.200 -0.003 0.000 0.771 345 S HN 1.254 nan 8.310 nan 0.000 0.538 346 G N 1.323 110.098 108.800 -0.043 0.000 2.386 346 G HA2 -0.253 3.789 3.960 0.137 0.000 0.295 346 G HA3 -0.253 3.789 3.960 0.137 0.000 0.295 346 G C -0.035 174.842 174.900 -0.039 0.000 0.979 346 G CA 0.493 45.566 45.100 -0.044 0.000 1.193 346 G HN 0.800 nan 8.290 nan 0.000 0.508 347 S N -0.837 114.837 115.700 -0.044 0.000 2.603 347 S HA 0.502 5.054 4.470 0.137 0.000 0.268 347 S C 1.621 176.192 174.600 -0.049 0.000 1.317 347 S CA 0.440 58.614 58.200 -0.044 0.000 1.012 347 S CB 0.565 63.737 63.200 -0.047 0.000 0.926 347 S HN 0.709 nan 8.310 nan 0.000 0.539 348 K N 1.861 122.232 120.400 -0.048 0.000 2.360 348 K HA 0.317 4.719 4.320 0.137 0.000 0.196 348 K C 0.210 176.777 176.600 -0.055 0.000 1.049 348 K CA 0.012 56.271 56.287 -0.046 0.000 1.049 348 K CB 0.149 32.626 32.500 -0.038 0.000 0.881 348 K HN 0.262 nan 8.250 nan 0.000 0.542 349 K N 1.284 121.643 120.400 -0.070 0.000 2.098 349 K HA 0.262 4.664 4.320 0.137 0.000 0.257 349 K C -0.667 175.855 176.600 -0.130 0.000 0.999 349 K CA -0.320 55.913 56.287 -0.090 0.000 0.924 349 K CB 1.481 33.925 32.500 -0.094 0.000 1.028 349 K HN -0.111 nan 8.250 nan 0.000 0.466 350 T N 0.931 115.385 114.554 -0.167 0.000 2.848 350 T HA 0.275 4.707 4.350 0.137 0.000 0.285 350 T C -0.914 173.614 174.700 -0.286 0.000 0.995 350 T CA -0.698 61.239 62.100 -0.271 0.000 0.970 350 T CB 1.402 70.007 68.868 -0.437 0.000 0.976 350 T HN 0.132 nan 8.240 nan 0.000 0.441 351 V N 4.075 123.799 119.914 -0.316 0.000 2.333 351 V HA 0.317 4.519 4.120 0.137 0.000 0.274 351 V C 0.006 175.965 176.094 -0.225 0.000 1.028 351 V CA -0.690 61.388 62.300 -0.369 0.000 0.851 351 V CB 1.370 32.832 31.823 -0.601 0.000 1.000 351 V HN 0.726 nan 8.190 nan 0.000 0.456 352 V N 5.216 125.111 119.914 -0.032 0.000 2.368 352 V HA 0.588 4.790 4.120 0.137 0.000 0.266 352 V C 0.649 176.872 176.094 0.214 0.000 1.045 352 V CA -0.327 62.047 62.300 0.123 0.000 0.899 352 V CB 1.172 33.219 31.823 0.373 0.000 1.006 352 V HN 0.918 nan 8.190 nan 0.000 0.470 353 A N 5.997 128.875 122.820 0.097 0.000 2.276 353 A HA 0.826 5.228 4.320 0.137 0.000 0.316 353 A C -0.805 176.913 177.584 0.224 0.000 1.229 353 A CA -0.334 51.890 52.037 0.312 0.000 0.851 353 A CB 0.268 19.424 19.000 0.261 0.000 1.165 353 A HN 0.639 nan 8.150 nan 0.000 0.513 354 F N 2.151 122.422 119.950 0.536 0.000 2.427 354 F HA 0.494 5.103 4.527 0.137 0.000 0.346 354 F C 0.207 176.279 175.800 0.454 0.000 1.120 354 F CA -0.306 57.979 58.000 0.474 0.000 1.033 354 F CB 1.646 40.961 39.000 0.526 0.000 1.126 354 F HN 0.343 nan 8.300 nan 0.000 0.462 355 I N 4.521 125.424 120.570 0.554 0.000 2.328 355 I HA 0.292 4.544 4.170 0.137 0.000 0.287 355 I C -0.839 175.549 176.117 0.451 0.000 1.012 355 I CA -0.744 60.828 61.300 0.453 0.000 1.195 355 I CB 1.342 39.577 38.000 0.392 0.000 1.350 355 I HN 0.229 nan 8.210 nan 0.000 0.464 356 V N 7.818 127.927 119.914 0.326 0.000 2.239 356 V HA 0.395 4.597 4.120 0.137 0.000 0.267 356 V C 0.046 176.218 176.094 0.130 0.000 1.056 356 V CA -0.161 62.261 62.300 0.203 0.000 0.830 356 V CB 0.395 32.304 31.823 0.144 0.000 1.090 356 V HN 0.693 nan 8.190 nan 0.000 0.459 357 M N 5.811 125.473 119.600 0.103 0.000 2.035 357 M HA 0.391 4.953 4.480 0.137 0.000 0.286 357 M C -2.837 173.438 176.300 -0.042 0.000 0.907 357 M CA -1.649 53.662 55.300 0.019 0.000 0.935 357 M CB 2.832 35.407 32.600 -0.041 0.000 1.557 357 M HN 0.206 nan 8.290 nan 0.000 0.426 358 P HA 0.042 nan 4.420 nan 0.000 0.256 358 P C -0.977 176.303 177.300 -0.033 0.000 1.173 358 P CA 0.371 63.242 63.100 -0.383 0.000 0.768 358 P CB 0.396 31.637 31.700 -0.767 0.000 0.758 359 A N 3.724 126.523 122.820 -0.035 0.000 2.532 359 A HA 0.545 4.947 4.320 0.137 0.000 0.290 359 A C -0.568 176.992 177.584 -0.041 0.000 1.143 359 A CA -0.820 51.274 52.037 0.095 0.000 0.728 359 A CB 1.203 20.420 19.000 0.362 0.000 1.317 359 A HN 0.214 nan 8.150 nan 0.000 0.414 360 K N 1.646 122.031 120.400 -0.025 0.000 2.419 360 K HA 0.139 4.541 4.320 0.137 0.000 0.282 360 K C -0.486 176.089 176.600 -0.042 0.000 1.056 360 K CA 0.474 56.739 56.287 -0.037 0.000 1.035 360 K CB -0.195 32.288 32.500 -0.028 0.000 0.921 360 K HN 0.834 nan 8.250 nan 0.000 0.472 361 N N 0.670 119.331 118.700 -0.064 0.000 2.732 361 N HA 0.240 5.062 4.740 0.137 0.000 0.259 361 N C -1.015 174.471 175.510 -0.039 0.000 1.402 361 N CA -0.873 52.142 53.050 -0.057 0.000 0.829 361 N CB 0.796 39.208 38.487 -0.125 0.000 1.495 361 N HN 0.101 nan 8.380 nan 0.000 0.511 362 N N 0.562 119.252 118.700 -0.018 0.000 2.914 362 N HA 0.259 5.081 4.740 0.137 0.000 0.304 362 N C -0.806 174.671 175.510 -0.055 0.000 1.727 362 N CA -0.016 53.018 53.050 -0.027 0.000 0.986 362 N CB 0.298 38.779 38.487 -0.010 0.000 1.297 362 N HN 0.679 nan 8.380 nan 0.000 0.490 363 S N -0.045 115.594 115.700 -0.101 0.000 3.007 363 S HA -0.266 4.286 4.470 0.137 0.000 0.633 363 S C -0.051 174.279 174.600 -0.450 0.000 3.004 363 S CA 0.445 58.450 58.200 -0.325 0.000 3.245 363 S CB -0.516 62.511 63.200 -0.288 0.000 0.331 363 S HN 0.363 nan 8.310 nan 0.000 1.768 364 F N 1.809 121.570 119.950 -0.315 0.000 2.444 364 F HA 0.387 4.996 4.527 0.136 0.000 0.331 364 F C 1.487 177.184 175.800 -0.172 0.000 1.167 364 F CA 0.167 57.900 58.000 -0.445 0.000 1.262 364 F CB 0.027 38.834 39.000 -0.320 0.000 1.196 364 F HN 0.599 nan 8.300 nan 0.000 0.583 365 T N -1.552 113.052 114.554 0.082 0.000 2.868 365 T HA 0.214 4.646 4.350 0.137 0.000 0.292 365 T C 1.077 175.827 174.700 0.082 0.000 1.028 365 T CA -0.875 61.272 62.100 0.079 0.000 1.059 365 T CB 1.215 70.137 68.868 0.090 0.000 0.991 365 T HN 0.377 nan 8.240 nan 0.000 0.531 366 V N 1.392 121.342 119.914 0.061 0.000 2.282 366 V HA -0.177 4.025 4.120 0.137 0.000 0.249 366 V C 2.788 178.908 176.094 0.045 0.000 1.057 366 V CA 2.497 64.826 62.300 0.048 0.000 1.032 366 V CB -0.892 30.953 31.823 0.036 0.000 0.645 366 V HN 1.091 nan 8.190 nan 0.000 0.447 367 E N -0.142 120.089 120.200 0.051 0.000 2.012 367 E HA -0.245 4.187 4.350 0.137 0.000 0.197 367 E C 2.277 178.913 176.600 0.061 0.000 1.007 367 E CA 1.490 57.920 56.400 0.050 0.000 0.816 367 E CB -0.363 29.363 29.700 0.044 0.000 0.762 367 E HN 0.530 nan 8.360 nan 0.000 0.451 368 A N 1.040 123.917 122.820 0.094 0.000 1.958 368 A HA -0.221 4.181 4.320 0.137 0.000 0.221 368 A C 2.261 179.895 177.584 0.083 0.000 1.178 368 A CA 1.507 53.635 52.037 0.152 0.000 0.642 368 A CB -0.813 18.331 19.000 0.240 0.000 0.816 368 A HN 0.383 nan 8.150 nan 0.000 0.453 369 L N -0.898 120.347 121.223 0.038 0.000 2.056 369 L HA -0.191 4.231 4.340 0.137 0.000 0.207 369 L C 2.705 179.556 176.870 -0.031 0.000 1.078 369 L CA 1.998 56.827 54.840 -0.019 0.000 0.749 369 L CB -0.316 41.748 42.059 0.008 0.000 0.901 369 L HN 0.530 nan 8.230 nan 0.000 0.433 370 K N 0.001 120.387 120.400 -0.022 0.000 2.103 370 K HA -0.122 4.280 4.320 0.137 0.000 0.204 370 K C 2.013 178.530 176.600 -0.138 0.000 1.052 370 K CA 1.179 57.430 56.287 -0.060 0.000 0.945 370 K CB -0.278 32.199 32.500 -0.039 0.000 0.722 370 K HN 0.296 nan 8.250 nan 0.000 0.443 371 G N 1.469 110.205 108.800 -0.107 0.000 2.574 371 G HA2 -0.312 3.730 3.960 0.137 0.000 0.220 371 G HA3 -0.312 3.730 3.960 0.137 0.000 0.220 371 G C 1.404 176.188 174.900 -0.194 0.000 1.173 371 G CA 0.918 45.904 45.100 -0.191 0.000 0.772 371 G HN 0.399 nan 8.290 nan 0.000 0.585 372 Q N 0.226 119.975 119.800 -0.085 0.000 2.245 372 Q HA 0.175 4.597 4.340 0.137 0.000 0.201 372 Q C 2.858 178.806 176.000 -0.086 0.000 0.955 372 Q CA 1.056 56.819 55.803 -0.067 0.000 0.870 372 Q CB -0.421 28.300 28.738 -0.027 0.000 0.945 372 Q HN 0.494 nan 8.270 nan 0.000 0.461 373 A N 1.586 124.349 122.820 -0.095 0.000 1.930 373 A HA -0.153 4.249 4.320 0.137 0.000 0.217 373 A C 1.995 179.525 177.584 -0.090 0.000 1.175 373 A CA 1.096 53.087 52.037 -0.078 0.000 0.627 373 A CB -0.075 18.886 19.000 -0.065 0.000 0.815 373 A HN 0.140 nan 8.150 nan 0.000 0.443 374 E N -0.235 119.880 120.200 -0.142 0.000 2.112 374 E HA -0.050 4.382 4.350 0.137 0.000 0.190 374 E C 2.142 178.673 176.600 -0.114 0.000 0.979 374 E CA 1.064 57.380 56.400 -0.140 0.000 0.814 374 E CB -0.479 29.094 29.700 -0.212 0.000 0.762 374 E HN 0.372 nan 8.360 nan 0.000 0.460 375 V N 1.219 121.055 119.914 -0.131 0.000 2.548 375 V HA -0.184 4.018 4.120 0.137 0.000 0.249 375 V C 2.383 178.447 176.094 -0.049 0.000 1.055 375 V CA 1.292 63.545 62.300 -0.077 0.000 1.065 375 V CB -0.352 31.426 31.823 -0.075 0.000 0.681 375 V HN 0.055 nan 8.190 nan 0.000 0.462 376 R N 0.571 121.041 120.500 -0.051 0.000 2.081 376 R HA -0.043 4.379 4.340 0.137 0.000 0.235 376 R C 2.288 178.573 176.300 -0.024 0.000 1.131 376 R CA 1.636 57.715 56.100 -0.034 0.000 0.960 376 R CB -0.866 29.413 30.300 -0.035 0.000 0.856 376 R HN 0.506 nan 8.270 nan 0.000 0.436 377 A N 0.117 122.919 122.820 -0.030 0.000 1.969 377 A HA -0.094 4.308 4.320 0.137 0.000 0.218 377 A C 1.978 179.558 177.584 -0.007 0.000 1.169 377 A CA 1.056 53.083 52.037 -0.018 0.000 0.635 377 A CB -0.529 18.456 19.000 -0.025 0.000 0.810 377 A HN 0.293 nan 8.150 nan 0.000 0.445 378 L N 0.120 121.335 121.223 -0.013 0.000 2.046 378 L HA -0.160 4.262 4.340 0.137 0.000 0.208 378 L C 2.099 178.978 176.870 0.015 0.000 1.077 378 L CA 2.453 57.293 54.840 0.001 0.000 0.747 378 L CB -0.616 41.441 42.059 -0.002 0.000 0.896 378 L HN 0.517 nan 8.230 nan 0.000 0.432 379 E N -0.507 119.698 120.200 0.009 0.000 2.038 379 E HA -0.245 4.187 4.350 0.137 0.000 0.195 379 E C 1.939 178.569 176.600 0.050 0.000 1.000 379 E CA 1.623 58.036 56.400 0.021 0.000 0.803 379 E CB -0.132 29.567 29.700 -0.001 0.000 0.750 379 E HN 0.534 nan 8.360 nan 0.000 0.448 380 N N -0.131 118.593 118.700 0.040 0.000 2.036 380 N HA -0.157 4.665 4.740 0.137 0.000 0.195 380 N C 1.859 177.421 175.510 0.087 0.000 1.037 380 N CA 1.764 54.857 53.050 0.072 0.000 0.855 380 N CB -0.828 37.684 38.487 0.041 0.000 1.033 380 N HN 0.053 nan 8.380 nan 0.000 0.423 381 T N 0.572 115.154 114.554 0.047 0.000 2.684 381 T HA -0.075 4.357 4.350 0.137 0.000 0.267 381 T C 2.042 176.763 174.700 0.035 0.000 1.036 381 T CA 1.024 63.143 62.100 0.032 0.000 1.148 381 T CB -0.394 68.484 68.868 0.017 0.000 0.863 381 T HN -0.027 nan 8.240 nan 0.000 0.436 382 V N 0.790 120.732 119.914 0.047 0.000 2.332 382 V HA -0.210 3.992 4.120 0.137 0.000 0.248 382 V C 2.219 178.351 176.094 0.064 0.000 1.055 382 V CA 2.183 64.511 62.300 0.046 0.000 1.038 382 V CB -0.672 31.181 31.823 0.050 0.000 0.651 382 V HN 0.579 nan 8.190 nan 0.000 0.450 383 H N 0.575 119.646 119.070 0.002 0.000 2.293 383 H HA -0.167 4.471 4.556 0.137 0.000 0.300 383 H C 2.295 177.624 175.328 0.000 0.000 1.082 383 H CA 2.347 58.395 56.048 0.001 0.000 1.308 383 H CB -0.111 29.649 29.762 -0.002 0.000 1.375 383 H HN 0.499 nan 8.280 nan 0.000 0.495 384 E N -0.522 119.619 120.200 -0.098 0.000 2.049 384 E HA -0.190 4.242 4.350 0.137 0.000 0.198 384 E C 2.434 178.958 176.600 -0.127 0.000 1.007 384 E CA 1.631 57.950 56.400 -0.136 0.000 0.809 384 E CB -0.186 29.493 29.700 -0.035 0.000 0.749 384 E HN 0.280 nan 8.360 nan 0.000 0.450 385 V N 1.197 121.071 119.914 -0.066 0.000 2.287 385 V HA -0.278 3.924 4.120 0.137 0.000 0.248 385 V C 2.697 178.757 176.094 -0.057 0.000 1.053 385 V CA 2.282 64.555 62.300 -0.045 0.000 1.027 385 V CB -0.857 30.956 31.823 -0.017 0.000 0.646 385 V HN 0.548 nan 8.190 nan 0.000 0.447 386 T N -2.368 112.145 114.554 -0.069 0.000 2.995 386 T HA -0.150 4.282 4.350 0.137 0.000 0.269 386 T C 1.787 176.435 174.700 -0.087 0.000 1.091 386 T CA 1.602 63.670 62.100 -0.054 0.000 1.128 386 T CB -0.495 68.362 68.868 -0.017 0.000 0.891 386 T HN 0.622 nan 8.240 nan 0.000 0.492 387 T N -0.614 113.834 114.554 -0.177 0.000 3.043 387 T HA 0.089 4.522 4.350 0.137 0.000 0.263 387 T C 2.175 176.819 174.700 -0.092 0.000 1.094 387 T CA 0.910 62.913 62.100 -0.163 0.000 1.127 387 T CB -0.615 68.090 68.868 -0.273 0.000 0.905 387 T HN 0.329 nan 8.240 nan 0.000 0.490 388 S N 1.481 117.133 115.700 -0.080 0.000 2.345 388 S HA 0.107 4.659 4.470 0.137 0.000 0.220 388 S C 1.906 176.498 174.600 -0.013 0.000 1.031 388 S CA 1.203 59.380 58.200 -0.039 0.000 0.996 388 S CB -0.502 62.678 63.200 -0.034 0.000 0.882 388 S HN 0.486 nan 8.310 nan 0.000 0.445 389 I N 1.633 122.195 120.570 -0.014 0.000 2.145 389 I HA -0.268 3.984 4.170 0.137 0.000 0.244 389 I C 2.680 178.812 176.117 0.025 0.000 1.075 389 I CA 1.419 62.722 61.300 0.005 0.000 1.332 389 I CB -1.014 36.986 38.000 0.001 0.000 1.033 389 I HN 0.407 nan 8.210 nan 0.000 0.410 390 G N 0.587 109.396 108.800 0.014 0.000 2.440 390 G HA2 -0.252 3.790 3.960 0.137 0.000 0.218 390 G HA3 -0.252 3.790 3.960 0.137 0.000 0.218 390 G C 1.730 176.677 174.900 0.078 0.000 1.154 390 G CA 0.663 45.786 45.100 0.039 0.000 0.767 390 G HN 0.348 nan 8.290 nan 0.000 0.552 391 K N -0.172 120.256 120.400 0.047 0.000 2.296 391 K HA 0.076 4.478 4.320 0.137 0.000 0.200 391 K C 2.681 179.359 176.600 0.130 0.000 1.048 391 K CA 0.214 56.547 56.287 0.075 0.000 0.966 391 K CB -0.018 32.495 32.500 0.021 0.000 0.754 391 K HN 0.212 nan 8.250 nan 0.000 0.466 392 R N 0.572 121.129 120.500 0.096 0.000 2.062 392 R HA 0.065 4.487 4.340 0.137 0.000 0.226 392 R C 2.319 178.697 176.300 0.131 0.000 1.125 392 R CA 0.812 56.970 56.100 0.097 0.000 0.966 392 R CB -0.201 30.131 30.300 0.053 0.000 0.861 392 R HN 0.117 nan 8.270 nan 0.000 0.433 393 I N 0.192 120.837 120.570 0.125 0.000 2.208 393 I HA -0.311 3.941 4.170 0.137 0.000 0.245 393 I C 2.196 178.418 176.117 0.175 0.000 1.097 393 I CA 1.428 62.815 61.300 0.144 0.000 1.363 393 I CB -0.281 37.787 38.000 0.113 0.000 1.051 393 I HN 0.089 nan 8.210 nan 0.000 0.413 394 F N 1.764 121.749 119.950 0.058 0.000 2.171 394 F HA -0.242 4.367 4.527 0.137 0.000 0.300 394 F C 1.927 177.757 175.800 0.049 0.000 1.090 394 F CA 1.870 59.895 58.000 0.042 0.000 1.293 394 F CB -0.166 38.848 39.000 0.023 0.000 1.013 394 F HN 0.053 nan 8.300 nan 0.000 0.486 395 D N -1.301 119.228 120.400 0.215 0.000 2.077 395 D HA -0.218 4.504 4.640 0.137 0.000 0.196 395 D C 2.291 178.627 176.300 0.061 0.000 0.986 395 D CA 1.467 55.546 54.000 0.133 0.000 0.829 395 D CB -0.437 40.451 40.800 0.148 0.000 0.983 395 D HN 0.348 nan 8.370 nan 0.000 0.453 396 H N 0.439 119.523 119.070 0.022 0.000 2.267 396 H HA -0.275 4.363 4.556 0.137 0.000 0.291 396 H C 1.849 177.188 175.328 0.018 0.000 1.094 396 H CA 2.069 58.139 56.048 0.037 0.000 1.227 396 H CB -0.169 29.626 29.762 0.055 0.000 1.351 396 H HN 0.174 nan 8.280 nan 0.000 0.483 397 A N 0.752 123.466 122.820 -0.177 0.000 1.933 397 A HA -0.134 4.268 4.320 0.137 0.000 0.218 397 A C 2.386 179.772 177.584 -0.330 0.000 1.175 397 A CA 1.481 53.322 52.037 -0.326 0.000 0.628 397 A CB -0.620 18.201 19.000 -0.299 0.000 0.814 397 A HN 0.473 nan 8.150 nan 0.000 0.444 398 I N -1.643 118.713 120.570 -0.358 0.000 3.564 398 I HA 0.089 4.341 4.170 0.137 0.000 0.294 398 I C 1.830 177.869 176.117 -0.130 0.000 1.289 398 I CA 0.588 61.715 61.300 -0.288 0.000 1.325 398 I CB -0.140 37.663 38.000 -0.329 0.000 1.039 398 I HN 0.054 nan 8.210 nan 0.000 0.474 399 R N -0.860 119.575 120.500 -0.109 0.000 2.167 399 R HA 0.164 4.586 4.340 0.137 0.000 0.201 399 R C -0.063 176.221 176.300 -0.027 0.000 1.024 399 R CA 0.045 56.113 56.100 -0.054 0.000 1.053 399 R CB -0.505 29.775 30.300 -0.033 0.000 0.987 399 R HN 0.141 nan 8.270 nan 0.000 0.493 400 Y N 2.015 122.177 120.300 -0.230 0.000 3.036 400 Y HA -0.124 4.508 4.550 0.137 0.000 0.354 400 Y C -1.560 174.274 175.900 -0.110 0.000 1.267 400 Y CA -0.815 57.178 58.100 -0.179 0.000 1.606 400 Y CB -0.290 38.053 38.460 -0.195 0.000 1.164 400 Y HN 0.166 nan 8.280 nan 0.000 0.587 415 E N -0.077 120.115 120.200 -0.012 0.000 2.513 415 E HA -0.177 4.255 4.350 0.137 0.000 0.156 415 E C 0.722 177.313 176.600 -0.015 0.000 1.740 415 E CA 0.173 56.567 56.400 -0.011 0.000 0.646 415 E CB -0.555 29.139 29.700 -0.010 0.000 1.080 415 E HN 0.517 nan 8.360 nan 0.000 0.345 416 L N 2.882 124.097 121.223 -0.013 0.000 2.307 416 L HA 0.144 4.566 4.340 0.137 0.000 0.211 416 L C 0.923 177.788 176.870 -0.008 0.000 1.099 416 L CA 0.190 55.022 54.840 -0.014 0.000 0.816 416 L CB 0.203 42.256 42.059 -0.010 0.000 0.952 416 L HN 0.385 nan 8.230 nan 0.000 0.455 417 L N 1.727 122.946 121.223 -0.006 0.000 2.418 417 L HA 0.074 4.496 4.340 0.137 0.000 0.274 417 L C 0.477 177.344 176.870 -0.004 0.000 1.135 417 L CA 0.022 54.860 54.840 -0.004 0.000 0.870 417 L CB 0.267 42.324 42.059 -0.003 0.000 1.154 417 L HN 0.122 nan 8.230 nan 0.000 0.462 418 K N 1.279 121.677 120.400 -0.004 0.000 2.120 418 K HA 0.214 4.616 4.320 0.137 0.000 0.245 418 K C 0.979 177.578 176.600 -0.002 0.000 1.024 418 K CA -0.331 55.954 56.287 -0.003 0.000 0.906 418 K CB 0.444 32.943 32.500 -0.002 0.000 1.051 418 K HN 0.555 nan 8.250 nan 0.000 0.491 419 S N -0.268 115.431 115.700 -0.002 0.000 2.447 419 S HA -0.182 4.370 4.470 0.137 0.000 0.233 419 S C 2.041 176.641 174.600 -0.000 0.000 1.006 419 S CA 1.143 59.343 58.200 -0.001 0.000 0.957 419 S CB -0.286 62.914 63.200 -0.001 0.000 0.773 419 S HN 0.715 nan 8.310 nan 0.000 0.507 420 S N 1.935 117.635 115.700 -0.001 0.000 2.399 420 S HA -0.165 4.387 4.470 0.137 0.000 0.231 420 S C 1.391 175.990 174.600 -0.001 0.000 1.022 420 S CA 1.375 59.575 58.200 -0.001 0.000 0.983 420 S CB -0.510 62.690 63.200 -0.001 0.000 0.803 420 S HN 0.514 nan 8.310 nan 0.000 0.480 421 D N 0.715 121.114 120.400 -0.002 0.000 2.213 421 D HA 0.048 4.770 4.640 0.137 0.000 0.205 421 D C 1.902 178.202 176.300 -0.000 0.000 0.961 421 D CA 0.701 54.700 54.000 -0.002 0.000 0.853 421 D CB -0.142 40.655 40.800 -0.004 0.000 0.967 421 D HN 0.477 nan 8.370 nan 0.000 0.496 422 K N 0.550 120.950 120.400 0.001 0.000 2.217 422 K HA -0.011 4.391 4.320 0.137 0.000 0.202 422 K C 2.058 178.660 176.600 0.003 0.000 1.051 422 K CA 0.228 56.516 56.287 0.002 0.000 0.952 422 K CB 0.346 32.847 32.500 0.002 0.000 0.736 422 K HN -0.029 nan 8.250 nan 0.000 0.453 423 V N 2.362 122.277 119.914 0.002 0.000 2.255 423 V HA -0.263 3.939 4.120 0.137 0.000 0.243 423 V C 2.302 178.397 176.094 0.003 0.000 1.038 423 V CA 1.845 64.146 62.300 0.003 0.000 1.008 423 V CB -0.415 31.409 31.823 0.002 0.000 0.645 423 V HN 0.395 nan 8.190 nan 0.000 0.449 424 M N -1.066 118.536 119.600 0.002 0.000 2.279 424 M HA -0.135 4.427 4.480 0.137 0.000 0.264 424 M C 2.113 178.416 176.300 0.004 0.000 1.062 424 M CA 1.955 57.256 55.300 0.003 0.000 1.099 424 M CB -0.715 31.886 32.600 0.002 0.000 1.394 424 M HN 0.196 nan 8.290 nan 0.000 0.426 425 L N 0.460 121.686 121.223 0.005 0.000 2.044 425 L HA -0.079 4.343 4.340 0.137 0.000 0.205 425 L C 2.790 179.666 176.870 0.009 0.000 1.075 425 L CA 1.345 56.190 54.840 0.008 0.000 0.747 425 L CB -0.372 41.692 42.059 0.008 0.000 0.903 425 L HN 0.310 nan 8.230 nan 0.000 0.435 426 K N -0.227 120.177 120.400 0.008 0.000 2.063 426 K HA -0.253 4.149 4.320 0.137 0.000 0.208 426 K C 2.251 178.856 176.600 0.009 0.000 1.048 426 K CA 1.473 57.766 56.287 0.009 0.000 0.928 426 K CB -0.026 32.478 32.500 0.007 0.000 0.713 426 K HN 0.065 nan 8.250 nan 0.000 0.442 427 R N 0.384 120.888 120.500 0.007 0.000 2.080 427 R HA -0.109 4.313 4.340 0.137 0.000 0.236 427 R C 2.240 178.542 176.300 0.004 0.000 1.137 427 R CA 1.499 57.602 56.100 0.005 0.000 0.943 427 R CB 0.022 30.324 30.300 0.003 0.000 0.846 427 R HN 0.051 nan 8.270 nan 0.000 0.431 428 R N 0.432 120.934 120.500 0.004 0.000 2.081 428 R HA -0.114 4.308 4.340 0.137 0.000 0.235 428 R C 2.313 178.617 176.300 0.007 0.000 1.131 428 R CA 1.513 57.613 56.100 0.001 0.000 0.960 428 R CB -0.656 29.645 30.300 0.003 0.000 0.856 428 R HN 0.405 nan 8.270 nan 0.000 0.436 429 I N 0.870 121.449 120.570 0.015 0.000 2.226 429 I HA -0.274 3.978 4.170 0.137 0.000 0.245 429 I C 2.373 178.508 176.117 0.030 0.000 1.100 429 I CA 1.203 62.518 61.300 0.025 0.000 1.374 429 I CB -0.359 37.656 38.000 0.024 0.000 1.057 429 I HN 0.076 nan 8.210 nan 0.000 0.413 430 L N 0.682 121.918 121.223 0.022 0.000 2.093 430 L HA -0.156 4.266 4.340 0.137 0.000 0.208 430 L C 2.830 179.716 176.870 0.028 0.000 1.085 430 L CA 1.112 55.966 54.840 0.024 0.000 0.755 430 L CB -0.612 41.457 42.059 0.016 0.000 0.904 430 L HN 0.226 nan 8.230 nan 0.000 0.435 431 A N -0.019 122.811 122.820 0.016 0.000 2.076 431 A HA -0.158 4.244 4.320 0.137 0.000 0.220 431 A C 2.082 179.682 177.584 0.027 0.000 1.160 431 A CA 1.223 53.264 52.037 0.006 0.000 0.653 431 A CB -0.664 18.323 19.000 -0.021 0.000 0.801 431 A HN 0.437 nan 8.150 nan 0.000 0.455 432 L N -0.941 120.319 121.223 0.062 0.000 2.610 432 L HA 0.027 4.450 4.340 0.137 0.000 0.232 432 L C 1.385 178.395 176.870 0.233 0.000 1.149 432 L CA -0.044 54.901 54.840 0.175 0.000 0.872 432 L CB -0.433 41.714 42.059 0.147 0.000 0.992 432 L HN 0.344 nan 8.230 nan 0.000 0.447 433 R N 1.510 122.085 120.500 0.126 0.000 2.401 433 R HA 0.090 4.512 4.340 0.137 0.000 0.299 433 R C -0.049 176.296 176.300 0.074 0.000 1.064 433 R CA -0.539 55.609 56.100 0.080 0.000 1.000 433 R CB 0.561 30.890 30.300 0.049 0.000 0.973 433 R HN 0.011 nan 8.270 nan 0.000 0.438 434 R N 4.774 125.281 120.500 0.012 0.000 2.442 434 R HA 0.178 4.600 4.340 0.137 0.000 0.291 434 R C -2.124 174.174 176.300 -0.004 0.000 1.069 434 R CA -2.170 53.913 56.100 -0.027 0.000 1.022 434 R CB 0.217 30.467 30.300 -0.084 0.000 0.976 434 R HN 0.563 nan 8.270 nan 0.000 0.443 435 P HA -0.007 nan 4.420 nan 0.000 0.266 435 P C -0.519 176.776 177.300 -0.008 0.000 1.195 435 P CA -0.109 62.992 63.100 0.001 0.000 0.768 435 P CB 0.390 32.091 31.700 0.003 0.000 0.838 436 E N 1.722 121.919 120.200 -0.005 0.000 3.131 436 E HA 0.025 4.457 4.350 0.137 0.000 0.258 436 E C 1.537 178.128 176.600 -0.015 0.000 0.901 436 E CA 1.948 58.343 56.400 -0.008 0.000 0.964 436 E CB -0.645 29.051 29.700 -0.006 0.000 0.903 436 E HN 0.750 nan 8.360 nan 0.000 0.537 437 G N 3.169 111.959 108.800 -0.016 0.000 2.196 437 G HA2 -0.451 3.591 3.960 0.137 0.000 0.268 437 G HA3 -0.451 3.591 3.960 0.137 0.000 0.268 437 G C 0.327 175.209 174.900 -0.030 0.000 0.975 437 G CA 0.679 45.766 45.100 -0.021 0.000 0.648 437 G HN 0.639 nan 8.290 nan 0.000 0.538 438 Q N 0.598 120.379 119.800 -0.032 0.000 2.255 438 Q HA 0.476 4.898 4.340 0.137 0.000 0.280 438 Q C 0.436 176.404 176.000 -0.054 0.000 1.068 438 Q CA -0.196 55.583 55.803 -0.041 0.000 0.911 438 Q CB 0.161 28.875 28.738 -0.040 0.000 1.157 438 Q HN 0.513 nan 8.270 nan 0.000 0.380 439 L N 5.714 126.910 121.223 -0.045 0.000 2.375 439 L HA 0.502 4.924 4.340 0.137 0.000 0.268 439 L C -2.016 174.788 176.870 -0.109 0.000 1.058 439 L CA -2.699 52.115 54.840 -0.043 0.000 0.803 439 L CB 1.027 43.098 42.059 0.019 0.000 1.212 439 L HN 0.640 nan 8.230 nan 0.000 0.451 440 P HA 0.123 nan 4.420 nan 0.000 0.266 440 P C -2.431 174.725 177.300 -0.241 0.000 1.215 440 P CA -0.809 62.035 63.100 -0.428 0.000 0.763 440 P CB -0.030 31.196 31.700 -0.790 0.000 0.806 441 P HA -0.017 nan 4.420 nan 0.000 0.269 441 P C 0.811 178.236 177.300 0.207 0.000 1.211 441 P CA 0.294 63.432 63.100 0.063 0.000 0.781 441 P CB 0.231 31.996 31.700 0.108 0.000 0.877 442 I N -1.339 119.356 120.570 0.208 0.000 3.883 442 I HA 0.206 4.458 4.170 0.137 0.000 0.326 442 I C -0.340 175.942 176.117 0.276 0.000 1.283 442 I CA 0.011 61.435 61.300 0.207 0.000 1.161 442 I CB 0.056 38.126 38.000 0.116 0.000 1.012 442 I HN -0.126 nan 8.210 nan 0.000 0.421 443 V N -0.187 119.899 119.914 0.288 0.000 3.114 443 V HA 0.382 4.584 4.120 0.137 0.000 0.308 443 V C 0.809 177.072 176.094 0.280 0.000 1.168 443 V CA -0.086 62.379 62.300 0.275 0.000 1.015 443 V CB 1.598 33.569 31.823 0.247 0.000 1.050 443 V HN 0.256 nan 8.190 nan 0.000 0.433 444 T N -2.855 111.854 114.554 0.259 0.000 3.001 444 T HA 0.329 4.761 4.350 0.137 0.000 0.251 444 T C 0.423 175.243 174.700 0.201 0.000 1.040 444 T CA 0.357 62.650 62.100 0.321 0.000 0.985 444 T CB -0.106 69.017 68.868 0.425 0.000 1.011 444 T HN 0.702 nan 8.240 nan 0.000 0.509 445 H N 1.204 120.289 119.070 0.025 0.000 2.731 445 H HA 0.409 5.047 4.556 0.137 0.000 0.368 445 H C -0.519 174.803 175.328 -0.010 0.000 1.168 445 H CA -1.091 54.934 56.048 -0.038 0.000 1.181 445 H CB 1.392 31.024 29.762 -0.217 0.000 1.743 445 H HN 0.070 nan 8.280 nan 0.000 0.547 446 N N 2.263 121.016 118.700 0.088 0.000 2.452 446 N HA 0.040 4.862 4.740 0.137 0.000 0.266 446 N C 0.075 175.620 175.510 0.058 0.000 1.175 446 N CA -0.019 53.070 53.050 0.065 0.000 0.945 446 N CB 0.775 39.284 38.487 0.036 0.000 1.063 446 N HN 0.299 nan 8.380 nan 0.000 0.472 447 M N 1.777 121.416 119.600 0.066 0.000 2.250 447 M HA 0.119 4.681 4.480 0.137 0.000 0.344 447 M C 1.553 177.878 176.300 0.042 0.000 1.150 447 M CA -0.395 54.940 55.300 0.059 0.000 1.147 447 M CB 1.138 33.798 32.600 0.100 0.000 1.498 447 M HN 0.192 nan 8.290 nan 0.000 0.461 448 V N 0.804 120.735 119.914 0.028 0.000 2.273 448 V HA -0.112 4.090 4.120 0.137 0.000 0.242 448 V C 0.778 176.887 176.094 0.024 0.000 1.035 448 V CA 1.649 63.960 62.300 0.018 0.000 1.013 448 V CB -0.198 31.627 31.823 0.004 0.000 0.652 448 V HN 0.806 nan 8.190 nan 0.000 0.452 449 D N -0.261 120.156 120.400 0.028 0.000 2.781 449 D HA 0.096 4.818 4.640 0.137 0.000 0.254 449 D C 1.004 177.334 176.300 0.049 0.000 1.213 449 D CA -0.035 53.981 54.000 0.027 0.000 0.994 449 D CB 0.113 40.917 40.800 0.008 0.000 1.019 449 D HN 0.202 nan 8.370 nan 0.000 0.514 450 D N 1.238 121.672 120.400 0.057 0.000 2.097 450 D HA -0.159 4.563 4.640 0.137 0.000 0.195 450 D C 1.674 178.017 176.300 0.071 0.000 0.989 450 D CA 1.001 55.048 54.000 0.078 0.000 0.827 450 D CB 0.385 41.230 40.800 0.075 0.000 0.966 450 D HN 0.382 nan 8.370 nan 0.000 0.456 451 A N 0.372 123.223 122.820 0.051 0.000 2.015 451 A HA -0.119 4.283 4.320 0.137 0.000 0.219 451 A C 1.894 179.497 177.584 0.032 0.000 1.163 451 A CA 1.144 53.207 52.037 0.044 0.000 0.646 451 A CB -0.199 18.821 19.000 0.034 0.000 0.806 451 A HN 0.261 nan 8.150 nan 0.000 0.448 452 N N -0.343 118.372 118.700 0.024 0.000 2.220 452 N HA 0.022 4.844 4.740 0.137 0.000 0.195 452 N C -0.348 175.158 175.510 -0.007 0.000 1.123 452 N CA 0.024 53.075 53.050 0.002 0.000 0.874 452 N CB 0.087 38.569 38.487 -0.008 0.000 0.995 452 N HN 0.567 nan 8.380 nan 0.000 0.498 453 D N 0.648 121.067 120.400 0.032 0.000 2.488 453 D HA -0.001 4.721 4.640 0.137 0.000 0.238 453 D C 1.382 177.694 176.300 0.020 0.000 1.138 453 D CA 0.073 54.114 54.000 0.068 0.000 0.873 453 D CB 0.971 41.875 40.800 0.173 0.000 1.183 453 D HN -0.030 nan 8.370 nan 0.000 0.458 454 L N 4.060 125.278 121.223 -0.008 0.000 2.095 454 L HA -0.092 4.330 4.340 0.137 0.000 0.204 454 L C 2.010 178.787 176.870 -0.155 0.000 1.080 454 L CA 0.242 54.925 54.840 -0.261 0.000 0.759 454 L CB -0.338 41.318 42.059 -0.671 0.000 0.914 454 L HN 0.628 nan 8.230 nan 0.000 0.439 455 I N 0.051 120.601 120.570 -0.035 0.000 2.076 455 I HA -0.306 3.946 4.170 0.137 0.000 0.237 455 I C 2.576 178.581 176.117 -0.185 0.000 1.059 455 I CA 1.753 62.926 61.300 -0.211 0.000 1.317 455 I CB -1.083 36.391 38.000 -0.876 0.000 1.037 455 I HN 0.232 nan 8.210 nan 0.000 0.398 456 L N 0.608 121.761 121.223 -0.118 0.000 1.978 456 L HA -0.294 4.128 4.340 0.137 0.000 0.218 456 L C 2.367 179.232 176.870 -0.008 0.000 1.075 456 L CA 1.798 56.638 54.840 0.000 0.000 0.767 456 L CB -0.866 41.265 42.059 0.119 0.000 0.890 456 L HN 0.328 nan 8.230 nan 0.000 0.434 457 N N -0.396 118.303 118.700 -0.001 0.000 2.348 457 N HA -0.179 4.643 4.740 0.137 0.000 0.185 457 N C 1.756 177.258 175.510 -0.012 0.000 1.019 457 N CA 0.923 53.972 53.050 -0.002 0.000 0.880 457 N CB -0.132 38.344 38.487 -0.017 0.000 0.965 457 N HN 0.198 nan 8.380 nan 0.000 0.437 458 K N 1.429 121.820 120.400 -0.015 0.000 2.021 458 K HA 0.052 4.454 4.320 0.137 0.000 0.205 458 K C 1.979 178.560 176.600 -0.032 0.000 1.047 458 K CA 0.429 56.728 56.287 0.021 0.000 0.943 458 K CB -0.264 32.316 32.500 0.133 0.000 0.725 458 K HN 0.286 nan 8.250 nan 0.000 0.439 459 I N -1.651 118.871 120.570 -0.080 0.000 2.361 459 I HA -0.236 4.016 4.170 0.137 0.000 0.251 459 I C 2.128 178.093 176.117 -0.254 0.000 1.133 459 I CA 1.204 62.406 61.300 -0.164 0.000 1.413 459 I CB -0.506 37.386 38.000 -0.180 0.000 1.073 459 I HN 0.008 nan 8.210 nan 0.000 0.424 460 R N 0.653 121.052 120.500 -0.169 0.000 2.081 460 R HA -0.183 4.239 4.340 0.137 0.000 0.235 460 R C 2.576 178.884 176.300 0.013 0.000 1.131 460 R CA 1.841 57.892 56.100 -0.083 0.000 0.960 460 R CB -0.394 29.951 30.300 0.074 0.000 0.856 460 R HN 0.564 nan 8.270 nan 0.000 0.436 461 Q N 0.809 120.611 119.800 0.004 0.000 2.079 461 Q HA -0.106 4.316 4.340 0.137 0.000 0.200 461 Q C 1.779 177.793 176.000 0.023 0.000 0.974 461 Q CA 1.879 57.701 55.803 0.031 0.000 0.840 461 Q CB 0.206 28.960 28.738 0.027 0.000 0.898 461 Q HN 0.372 nan 8.270 nan 0.000 0.430 462 V N -1.719 118.182 119.914 -0.021 0.000 3.623 462 V HA 0.101 4.303 4.120 0.137 0.000 0.271 462 V C 0.313 176.394 176.094 -0.022 0.000 1.248 462 V CA 0.368 62.657 62.300 -0.018 0.000 1.156 462 V CB -0.564 31.235 31.823 -0.040 0.000 0.870 462 V HN 0.372 nan 8.190 nan 0.000 0.453 463 Q N 0.176 119.945 119.800 -0.052 0.000 2.453 463 Q HA -0.171 4.251 4.340 0.137 0.000 0.330 463 Q C -0.540 175.415 176.000 -0.075 0.000 1.417 463 Q CA 0.550 56.368 55.803 0.025 0.000 0.902 463 Q CB -1.376 27.529 28.738 0.279 0.000 1.154 463 Q HN 0.719 nan 8.270 nan 0.000 0.395 464 L N 0.788 121.807 121.223 -0.339 0.000 2.272 464 L HA 0.320 4.742 4.340 0.137 0.000 0.284 464 L C 0.294 176.969 176.870 -0.325 0.000 1.045 464 L CA -0.163 54.553 54.840 -0.207 0.000 0.842 464 L CB 0.321 42.281 42.059 -0.165 0.000 1.224 464 L HN 0.227 nan 8.230 nan 0.000 0.430 465 F N 1.412 121.382 119.950 0.032 0.000 2.698 465 F HA 0.240 4.850 4.527 0.137 0.000 0.304 465 F C 0.676 176.499 175.800 0.040 0.000 1.108 465 F CA -0.511 57.510 58.000 0.036 0.000 1.263 465 F CB 0.159 39.175 39.000 0.026 0.000 1.013 465 F HN 0.485 nan 8.300 nan 0.000 0.532 466 N N 0.326 119.132 118.700 0.175 0.000 2.758 466 N HA -0.181 4.641 4.740 0.137 0.000 0.248 466 N C -0.441 175.181 175.510 0.188 0.000 1.076 466 N CA 0.806 53.968 53.050 0.186 0.000 0.696 466 N CB -1.667 36.902 38.487 0.138 0.000 0.979 466 N HN 0.119 nan 8.380 nan 0.000 0.550 467 S N 0.345 116.140 115.700 0.159 0.000 2.584 467 S HA 0.339 4.891 4.470 0.137 0.000 0.273 467 S C -1.095 173.573 174.600 0.114 0.000 1.311 467 S CA -1.103 57.171 58.200 0.124 0.000 1.034 467 S CB 1.632 64.891 63.200 0.099 0.000 0.939 467 S HN 0.015 nan 8.310 nan 0.000 0.513 468 P HA -0.095 nan 4.420 nan 0.000 0.218 468 P C 1.240 178.570 177.300 0.050 0.000 1.148 468 P CA 1.078 64.240 63.100 0.104 0.000 0.822 468 P CB -0.071 31.683 31.700 0.089 0.000 0.784 469 S N -0.956 114.764 115.700 0.034 0.000 2.374 469 S HA -0.129 4.423 4.470 0.137 0.000 0.227 469 S C 0.777 175.370 174.600 -0.012 0.000 1.037 469 S CA 1.104 59.307 58.200 0.005 0.000 1.024 469 S CB -1.161 62.042 63.200 0.005 0.000 0.861 469 S HN 0.242 nan 8.310 nan 0.000 0.456 470 D N 1.052 121.455 120.400 0.005 0.000 2.401 470 D HA 0.185 4.907 4.640 0.137 0.000 0.254 470 D C 0.820 177.077 176.300 -0.072 0.000 1.192 470 D CA 0.100 54.090 54.000 -0.017 0.000 0.885 470 D CB 0.882 41.695 40.800 0.020 0.000 1.147 470 D HN -0.014 nan 8.370 nan 0.000 0.478 471 R N 1.129 121.573 120.500 -0.094 0.000 2.276 471 R HA 0.058 4.480 4.340 0.137 0.000 0.196 471 R C -0.076 176.112 176.300 -0.186 0.000 0.961 471 R CA 0.333 56.345 56.100 -0.147 0.000 1.024 471 R CB 0.362 30.591 30.300 -0.118 0.000 0.940 471 R HN 0.277 nan 8.270 nan 0.000 0.480 472 V N 0.980 120.810 119.914 -0.141 0.000 2.357 472 V HA 0.450 4.652 4.120 0.137 0.000 0.284 472 V C -0.274 175.766 176.094 -0.090 0.000 1.018 472 V CA -1.397 60.814 62.300 -0.147 0.000 0.841 472 V CB 1.566 33.310 31.823 -0.132 0.000 0.991 472 V HN -0.117 nan 8.190 nan 0.000 0.437 473 K N 3.706 124.059 120.400 -0.077 0.000 2.098 473 K HA 0.698 5.100 4.320 0.137 0.000 0.257 473 K C -0.668 175.967 176.600 0.058 0.000 0.999 473 K CA -0.742 55.592 56.287 0.078 0.000 0.924 473 K CB 1.653 34.310 32.500 0.261 0.000 1.028 473 K HN 0.718 nan 8.250 nan 0.000 0.466 474 M N 2.632 122.289 119.600 0.094 0.000 2.151 474 M HA 0.376 4.938 4.480 0.137 0.000 0.290 474 M C -1.628 174.727 176.300 0.091 0.000 0.965 474 M CA -0.308 55.023 55.300 0.052 0.000 0.930 474 M CB 0.995 33.599 32.600 0.007 0.000 1.560 474 M HN 0.369 nan 8.290 nan 0.000 0.438 475 I N 5.478 126.076 120.570 0.048 0.000 2.410 475 I HA 0.337 4.589 4.170 0.137 0.000 0.286 475 I C -1.241 175.046 176.117 0.283 0.000 1.009 475 I CA -0.529 60.834 61.300 0.105 0.000 1.111 475 I CB 1.161 39.119 38.000 -0.070 0.000 1.262 475 I HN 0.593 nan 8.210 nan 0.000 0.443 476 F N 6.960 126.997 119.950 0.145 0.000 2.410 476 F HA 0.381 4.990 4.527 0.136 0.000 0.349 476 F C -0.138 175.778 175.800 0.193 0.000 1.117 476 F CA -0.507 57.586 58.000 0.155 0.000 1.104 476 F CB 0.532 39.595 39.000 0.106 0.000 1.122 476 F HN 0.405 nan 8.300 nan 0.000 0.483 477 H N 8.177 127.150 119.070 -0.163 0.000 2.791 477 H HA 0.369 5.007 4.556 0.137 0.000 0.272 477 H C -2.518 172.473 175.328 -0.562 0.000 1.188 477 H CA -2.076 53.792 56.048 -0.300 0.000 1.436 477 H CB 1.550 31.247 29.762 -0.108 0.000 1.467 477 H HN 0.345 nan 8.280 nan 0.000 0.500 478 P HA 0.111 nan 4.420 nan 0.000 0.253 478 P C -0.047 176.843 177.300 -0.683 0.000 1.508 478 P CA 0.352 62.939 63.100 -0.856 0.000 0.883 478 P CB 0.309 31.489 31.700 -0.867 0.000 1.519 479 E N -0.764 119.014 120.200 -0.704 0.000 2.450 479 E HA 0.520 4.952 4.350 0.137 0.000 0.272 479 E C -1.063 175.357 176.600 -0.301 0.000 0.967 479 E CA -1.014 55.061 56.400 -0.543 0.000 0.818 479 E CB 0.669 30.003 29.700 -0.610 0.000 1.401 479 E HN -0.214 nan 8.360 nan 0.000 0.450 480 F N 0.602 120.539 119.950 -0.022 0.000 2.382 480 F HA 0.349 4.958 4.527 0.136 0.000 0.331 480 F C 0.273 176.128 175.800 0.092 0.000 1.121 480 F CA -0.407 57.608 58.000 0.024 0.000 1.183 480 F CB 0.501 39.493 39.000 -0.014 0.000 1.207 480 F HN 0.219 nan 8.300 nan 0.000 0.555 481 L N 2.797 124.162 121.223 0.237 0.000 2.319 481 L HA 0.266 4.688 4.340 0.137 0.000 0.280 481 L C -0.018 176.918 176.870 0.111 0.000 1.099 481 L CA -0.063 54.831 54.840 0.090 0.000 0.828 481 L CB 0.249 42.261 42.059 -0.077 0.000 1.150 481 L HN 0.590 nan 8.230 nan 0.000 0.442 482 N N 1.292 120.050 118.700 0.097 0.000 2.295 482 N HA 0.306 5.128 4.740 0.137 0.000 0.293 482 N C 0.401 175.937 175.510 0.045 0.000 1.040 482 N CA -0.199 52.898 53.050 0.079 0.000 0.840 482 N CB 2.315 40.869 38.487 0.111 0.000 1.468 482 N HN 0.692 nan 8.380 nan 0.000 0.478 483 A N 2.949 125.783 122.820 0.023 0.000 2.019 483 A HA -0.184 4.218 4.320 0.137 0.000 0.219 483 A C 0.859 178.449 177.584 0.009 0.000 1.164 483 A CA 1.375 53.415 52.037 0.005 0.000 0.644 483 A CB -0.610 18.389 19.000 -0.001 0.000 0.805 483 A HN 0.844 nan 8.150 nan 0.000 0.449 484 N N -0.287 118.429 118.700 0.026 0.000 2.714 484 N HA 0.179 5.001 4.740 0.137 0.000 0.298 484 N C -0.836 174.708 175.510 0.057 0.000 1.298 484 N CA -0.419 52.649 53.050 0.030 0.000 1.007 484 N CB 0.035 38.539 38.487 0.028 0.000 1.318 484 N HN 0.110 nan 8.380 nan 0.000 0.516 485 N N 0.650 119.384 118.700 0.057 0.000 2.361 485 N HA 0.306 5.128 4.740 0.137 0.000 0.302 485 N C -1.704 173.774 175.510 -0.053 0.000 1.074 485 N CA -2.104 50.996 53.050 0.083 0.000 0.850 485 N CB 1.731 40.339 38.487 0.202 0.000 1.228 485 N HN 0.012 nan 8.380 nan 0.000 0.491 486 P HA 0.022 nan 4.420 nan 0.000 0.222 486 P C 0.797 177.948 177.300 -0.248 0.000 1.147 486 P CA 0.977 63.959 63.100 -0.197 0.000 0.790 486 P CB 0.762 32.320 31.700 -0.237 0.000 0.780 487 I N -1.993 118.339 120.570 -0.397 0.000 3.313 487 I HA 0.022 4.274 4.170 0.137 0.000 0.233 487 I C 0.537 176.637 176.117 -0.028 0.000 1.050 487 I CA 0.105 61.269 61.300 -0.226 0.000 1.499 487 I CB -0.187 37.561 38.000 -0.419 0.000 1.373 487 I HN -0.213 nan 8.210 nan 0.000 0.458 488 L N 2.074 123.217 121.223 -0.134 0.000 2.417 488 L HA 0.387 4.809 4.340 0.137 0.000 0.258 488 L C 0.594 177.363 176.870 -0.169 0.000 1.088 488 L CA -0.254 54.427 54.840 -0.265 0.000 0.975 488 L CB -0.172 41.495 42.059 -0.654 0.000 1.341 488 L HN 0.107 nan 8.230 nan 0.000 0.431 489 G N 4.771 113.522 108.800 -0.082 0.000 3.180 489 G HA2 0.363 4.405 3.960 0.137 0.000 0.252 489 G HA3 0.363 4.405 3.960 0.137 0.000 0.252 489 G C -0.209 174.661 174.900 -0.050 0.000 0.871 489 G CA -0.023 45.048 45.100 -0.049 0.000 1.979 489 G HN 0.442 nan 8.290 nan 0.000 0.624 490 L N -0.367 120.811 121.223 -0.075 0.000 2.371 490 L HA 0.464 4.886 4.340 0.137 0.000 0.262 490 L C -0.697 176.153 176.870 -0.034 0.000 1.006 490 L CA -1.255 53.552 54.840 -0.055 0.000 0.818 490 L CB 2.095 44.118 42.059 -0.061 0.000 1.354 490 L HN -0.079 nan 8.230 nan 0.000 0.415 491 D N -0.388 120.010 120.400 -0.004 0.000 2.344 491 D HA 0.027 4.749 4.640 0.137 0.000 0.244 491 D C 0.566 176.906 176.300 0.068 0.000 1.134 491 D CA -0.157 53.865 54.000 0.038 0.000 0.930 491 D CB 0.793 41.613 40.800 0.034 0.000 1.175 491 D HN 0.467 nan 8.370 nan 0.000 0.437 492 Y N 1.863 122.161 120.300 -0.002 0.000 2.062 492 Y HA -0.340 4.291 4.550 0.135 0.000 0.276 492 Y C 1.970 177.899 175.900 0.049 0.000 1.189 492 Y CA 2.579 60.696 58.100 0.027 0.000 1.130 492 Y CB -0.124 38.376 38.460 0.065 0.000 0.959 492 Y HN 0.534 nan 8.280 nan 0.000 0.499 493 D N -0.742 119.680 120.400 0.037 0.000 2.149 493 D HA -0.222 4.500 4.640 0.137 0.000 0.198 493 D C 1.592 177.831 176.300 -0.102 0.000 0.990 493 D CA 1.811 55.790 54.000 -0.034 0.000 0.839 493 D CB -0.527 40.321 40.800 0.079 0.000 0.948 493 D HN 0.631 nan 8.370 nan 0.000 0.460 494 E N 0.064 120.222 120.200 -0.069 0.000 2.001 494 E HA -0.153 4.279 4.350 0.137 0.000 0.195 494 E C 2.050 178.558 176.600 -0.154 0.000 1.002 494 E CA 1.028 57.380 56.400 -0.080 0.000 0.819 494 E CB -0.493 29.179 29.700 -0.048 0.000 0.769 494 E HN 0.278 nan 8.360 nan 0.000 0.454 495 F N 1.779 121.529 119.950 -0.332 0.000 2.085 495 F HA -0.317 4.292 4.527 0.136 0.000 0.299 495 F C 2.145 177.591 175.800 -0.589 0.000 1.096 495 F CA 1.502 59.220 58.000 -0.469 0.000 1.227 495 F CB -0.430 38.253 39.000 -0.529 0.000 0.983 495 F HN -0.171 nan 8.300 nan 0.000 0.482 496 V N 0.715 120.176 119.914 -0.755 0.000 2.332 496 V HA -0.321 3.881 4.120 0.137 0.000 0.248 496 V C 2.570 178.348 176.094 -0.526 0.000 1.055 496 V CA 2.409 64.155 62.300 -0.924 0.000 1.038 496 V CB -0.714 30.713 31.823 -0.661 0.000 0.651 496 V HN 0.318 nan 8.190 nan 0.000 0.450 497 R N -0.001 120.307 120.500 -0.319 0.000 2.081 497 R HA -0.094 4.328 4.340 0.137 0.000 0.235 497 R C 2.368 178.617 176.300 -0.084 0.000 1.131 497 R CA 1.368 57.378 56.100 -0.150 0.000 0.960 497 R CB -0.768 29.492 30.300 -0.066 0.000 0.856 497 R HN 0.589 nan 8.270 nan 0.000 0.436 498 G N -0.036 108.651 108.800 -0.189 0.000 2.586 498 G HA2 -0.154 3.888 3.960 0.137 0.000 0.215 498 G HA3 -0.154 3.888 3.960 0.137 0.000 0.215 498 G C 0.459 175.253 174.900 -0.176 0.000 1.128 498 G CA 0.254 45.274 45.100 -0.133 0.000 0.774 498 G HN 0.241 nan 8.290 nan 0.000 0.543 499 C N -1.473 117.604 119.300 -0.373 0.000 2.464 499 C HA 0.581 5.123 4.460 0.137 0.000 0.398 499 C C 1.507 176.348 174.990 -0.248 0.000 1.451 499 C CA -0.619 58.229 59.018 -0.283 0.000 1.986 499 C CB 1.062 28.563 27.740 -0.399 0.000 2.004 499 C HN 0.474 nan 8.230 nan 0.000 0.530 500 H N -0.939 118.266 119.070 0.224 0.000 2.521 500 H HA 0.368 5.006 4.556 0.137 0.000 0.267 500 H C -0.414 174.973 175.328 0.099 0.000 0.963 500 H CA 0.455 56.648 56.048 0.242 0.000 1.175 500 H CB 0.508 30.546 29.762 0.460 0.000 1.450 500 H HN 0.324 nan 8.280 nan 0.000 0.472 501 L N 0.759 122.035 121.223 0.089 0.000 2.470 501 L HA 0.592 5.014 4.340 0.137 0.000 0.268 501 L C -0.505 176.156 176.870 -0.347 0.000 0.964 501 L CA -0.632 53.961 54.840 -0.412 0.000 0.839 501 L CB 2.032 43.338 42.059 -1.256 0.000 1.276 501 L HN 0.105 nan 8.230 nan 0.000 0.403 502 G N 3.833 112.368 108.800 -0.441 0.000 2.332 502 G HA2 0.580 4.622 3.960 0.137 0.000 0.310 502 G HA3 0.580 4.622 3.960 0.137 0.000 0.310 502 G C -1.359 172.782 174.900 -1.266 0.000 1.123 502 G CA -0.434 44.061 45.100 -1.009 0.000 0.873 502 G HN 0.495 nan 8.290 nan 0.000 0.460 503 V N 2.948 121.878 119.914 -1.641 0.000 2.349 503 V HA 0.406 4.608 4.120 0.137 0.000 0.284 503 V C -1.133 174.201 176.094 -1.268 0.000 1.014 503 V CA -0.632 60.987 62.300 -1.135 0.000 0.826 503 V CB 0.459 31.948 31.823 -0.557 0.000 1.009 503 V HN 0.606 nan 8.190 nan 0.000 0.431 504 F N 6.004 125.780 119.950 -0.292 0.000 2.552 504 F HA 0.485 5.095 4.527 0.139 0.000 0.369 504 F C -2.424 173.304 175.800 -0.119 0.000 1.112 504 F CA -2.674 55.188 58.000 -0.229 0.000 1.129 504 F CB 1.691 40.560 39.000 -0.217 0.000 1.360 504 F HN 0.286 nan 8.300 nan 0.000 0.473 505 P HA 0.169 nan 4.420 nan 0.000 0.208 505 P C -0.199 177.153 177.300 0.086 0.000 1.837 505 P CA -0.080 63.053 63.100 0.055 0.000 0.953 505 P CB 0.449 32.183 31.700 0.056 0.000 1.870 506 S N 0.555 116.311 115.700 0.095 0.000 2.572 506 S HA 0.071 4.623 4.470 0.137 0.000 0.279 506 S C 0.473 175.186 174.600 0.188 0.000 1.341 506 S CA -0.025 58.245 58.200 0.117 0.000 1.043 506 S CB 0.475 63.716 63.200 0.068 0.000 0.887 506 S HN 0.315 nan 8.310 nan 0.000 0.516 507 Y N 1.944 122.314 120.300 0.117 0.000 2.464 507 Y HA 0.299 4.932 4.550 0.138 0.000 0.288 507 Y C -0.057 176.059 175.900 0.360 0.000 1.133 507 Y CA 0.382 58.609 58.100 0.212 0.000 1.223 507 Y CB 0.242 38.817 38.460 0.193 0.000 1.187 507 Y HN 0.686 nan 8.280 nan 0.000 0.539 508 Y N 1.826 122.196 120.300 0.116 0.000 2.376 508 Y HA 0.466 5.100 4.550 0.140 0.000 0.326 508 Y C -1.224 174.716 175.900 0.067 0.000 0.970 508 Y CA -1.098 57.023 58.100 0.036 0.000 1.248 508 Y CB 0.799 39.231 38.460 -0.047 0.000 1.117 508 Y HN 0.079 nan 8.280 nan 0.000 0.476 509 E N 7.729 127.766 120.200 -0.271 0.000 2.448 509 E HA 0.267 4.699 4.350 0.137 0.000 0.288 509 E C -2.467 174.002 176.600 -0.218 0.000 0.936 509 E CA -1.921 54.373 56.400 -0.176 0.000 0.809 509 E CB 1.679 31.331 29.700 -0.080 0.000 1.408 509 E HN 0.380 nan 8.360 nan 0.000 0.393 510 P HA -0.059 nan 4.420 nan 0.000 0.221 510 P C 0.176 177.553 177.300 0.128 0.000 1.150 510 P CA 0.767 63.809 63.100 -0.097 0.000 0.800 510 P CB 0.324 31.998 31.700 -0.043 0.000 0.787 511 W N -0.808 120.428 121.300 -0.107 0.000 4.409 511 W HA 0.352 5.097 4.660 0.142 0.000 0.188 511 W C -0.550 175.918 176.519 -0.086 0.000 2.080 511 W CA 0.490 57.765 57.345 -0.116 0.000 2.369 511 W CB 0.370 29.704 29.460 -0.209 0.000 1.412 511 W HN -0.022 nan 8.180 nan 0.000 0.720 512 G N 1.615 110.320 108.800 -0.159 0.000 2.943 512 G HA2 -0.283 3.759 3.960 0.137 0.000 0.250 512 G HA3 -0.283 3.759 3.960 0.137 0.000 0.250 512 G C -0.632 173.975 174.900 -0.488 0.000 0.996 512 G CA -0.077 44.836 45.100 -0.312 0.000 1.248 512 G HN 0.480 nan 8.290 nan 0.000 0.589 513 Y N 0.375 120.592 120.300 -0.140 0.000 2.439 513 Y HA -0.146 4.483 4.550 0.132 0.000 0.292 513 Y C 3.073 178.790 175.900 -0.305 0.000 1.130 513 Y CA 1.937 59.980 58.100 -0.095 0.000 1.254 513 Y CB 0.364 38.884 38.460 0.100 0.000 1.000 513 Y HN 0.610 nan 8.280 nan 0.000 0.554 514 T N -0.806 113.606 114.554 -0.237 0.000 2.812 514 T HA -0.095 4.337 4.350 0.137 0.000 0.264 514 T C -0.724 173.522 174.700 -0.757 0.000 1.042 514 T CA 0.850 62.718 62.100 -0.387 0.000 1.140 514 T CB -1.516 67.106 68.868 -0.410 0.000 0.870 514 T HN 0.198 nan 8.240 nan 0.000 0.445 515 P HA 0.074 nan 4.420 nan 0.000 0.217 515 P C 1.646 178.371 177.300 -0.959 0.000 1.150 515 P CA 1.230 63.705 63.100 -1.043 0.000 0.832 515 P CB -0.278 30.926 31.700 -0.826 0.000 0.787 516 A N 0.819 122.889 122.820 -1.249 0.000 1.898 516 A HA -0.200 4.202 4.320 0.137 0.000 0.216 516 A C 2.131 179.449 177.584 -0.443 0.000 1.181 516 A CA 1.705 53.059 52.037 -1.137 0.000 0.620 516 A CB -1.184 17.328 19.000 -0.812 0.000 0.819 516 A HN 0.390 nan 8.150 nan 0.000 0.442 517 E N -1.211 118.820 120.200 -0.283 0.000 2.435 517 E HA -0.078 4.354 4.350 0.137 0.000 0.195 517 E C 1.767 178.250 176.600 -0.195 0.000 1.029 517 E CA 0.763 57.009 56.400 -0.258 0.000 0.865 517 E CB -0.600 29.047 29.700 -0.088 0.000 0.833 517 E HN 0.477 nan 8.360 nan 0.000 0.510 518 C N 0.826 120.055 119.300 -0.118 0.000 2.453 518 C HA -0.085 4.457 4.460 0.137 0.000 0.277 518 C C 2.751 177.719 174.990 -0.036 0.000 1.262 518 C CA 1.611 60.643 59.018 0.024 0.000 1.718 518 C CB -1.002 26.834 27.740 0.160 0.000 2.031 518 C HN 0.565 nan 8.230 nan 0.000 0.480 519 T N 0.403 114.907 114.554 -0.083 0.000 2.652 519 T HA -0.174 4.258 4.350 0.137 0.000 0.267 519 T C 1.732 176.379 174.700 -0.089 0.000 1.039 519 T CA 2.007 64.084 62.100 -0.038 0.000 1.153 519 T CB -0.459 68.430 68.868 0.036 0.000 0.863 519 T HN 0.395 nan 8.240 nan 0.000 0.428 520 V N 1.213 121.021 119.914 -0.177 0.000 2.660 520 V HA -0.160 4.042 4.120 0.137 0.000 0.257 520 V C 2.188 178.156 176.094 -0.209 0.000 1.088 520 V CA 1.524 63.677 62.300 -0.245 0.000 1.106 520 V CB -0.560 30.974 31.823 -0.482 0.000 0.686 520 V HN 0.526 nan 8.190 nan 0.000 0.481 521 M N -0.797 118.701 119.600 -0.170 0.000 2.561 521 M HA 0.238 4.800 4.480 0.137 0.000 0.238 521 M C 1.273 177.552 176.300 -0.036 0.000 1.131 521 M CA 0.836 56.092 55.300 -0.074 0.000 1.046 521 M CB 0.384 32.959 32.600 -0.042 0.000 1.532 521 M HN 0.478 nan 8.290 nan 0.000 0.497 522 G N 1.231 110.007 108.800 -0.040 0.000 2.212 522 G HA2 -0.170 3.872 3.960 0.137 0.000 0.255 522 G HA3 -0.170 3.872 3.960 0.137 0.000 0.255 522 G C -0.464 174.426 174.900 -0.016 0.000 1.062 522 G CA -0.243 44.844 45.100 -0.023 0.000 0.815 522 G HN 0.323 nan 8.290 nan 0.000 0.497 523 V N 0.425 120.339 119.914 -0.001 0.000 2.588 523 V HA 0.575 4.777 4.120 0.137 0.000 0.304 523 V C -2.006 174.118 176.094 0.050 0.000 1.042 523 V CA -1.867 60.445 62.300 0.020 0.000 0.877 523 V CB 2.458 34.303 31.823 0.037 0.000 0.996 523 V HN 0.127 nan 8.190 nan 0.000 0.425 524 P HA 0.351 nan 4.420 nan 0.000 0.271 524 P C -0.906 176.383 177.300 -0.017 0.000 1.218 524 P CA -0.053 63.089 63.100 0.071 0.000 0.780 524 P CB 0.645 32.442 31.700 0.162 0.000 0.901 525 S N 1.532 117.248 115.700 0.027 0.000 2.541 525 S HA 0.603 5.155 4.470 0.137 0.000 0.280 525 S C -0.392 174.200 174.600 -0.015 0.000 1.112 525 S CA -0.784 57.410 58.200 -0.009 0.000 0.925 525 S CB 1.069 64.369 63.200 0.167 0.000 1.067 525 S HN 0.218 nan 8.310 nan 0.000 0.479 526 I N 2.018 122.483 120.570 -0.174 0.000 2.336 526 I HA 0.504 4.756 4.170 0.137 0.000 0.292 526 I C 0.608 176.719 176.117 -0.010 0.000 0.991 526 I CA -0.235 60.987 61.300 -0.130 0.000 1.227 526 I CB 1.760 39.605 38.000 -0.258 0.000 1.366 526 I HN 0.717 nan 8.210 nan 0.000 0.466 527 T N 3.426 118.010 114.554 0.050 0.000 2.511 527 T HA 0.529 4.961 4.350 0.137 0.000 0.209 527 T C -0.344 174.373 174.700 0.028 0.000 0.805 527 T CA -0.077 62.081 62.100 0.097 0.000 1.241 527 T CB 1.790 70.767 68.868 0.182 0.000 1.785 527 T HN 0.622 nan 8.240 nan 0.000 0.492 528 T N 1.520 116.072 114.554 -0.002 0.000 2.853 528 T HA 0.368 4.800 4.350 0.137 0.000 0.311 528 T C -0.102 174.538 174.700 -0.099 0.000 1.307 528 T CA -0.665 61.416 62.100 -0.033 0.000 1.019 528 T CB 1.469 70.331 68.868 -0.010 0.000 1.264 528 T HN 0.696 nan 8.240 nan 0.000 0.497 529 N N 0.758 119.378 118.700 -0.134 0.000 2.322 529 N HA -0.004 4.818 4.740 0.137 0.000 0.194 529 N C 0.994 176.330 175.510 -0.289 0.000 1.126 529 N CA 0.369 53.304 53.050 -0.193 0.000 0.845 529 N CB -0.066 38.314 38.487 -0.178 0.000 0.976 529 N HN 0.419 nan 8.380 nan 0.000 0.475 530 V N -3.874 115.850 119.914 -0.317 0.000 3.380 530 V HA 0.362 4.564 4.120 0.137 0.000 0.307 530 V C 0.565 176.530 176.094 -0.216 0.000 1.434 530 V CA -0.449 61.590 62.300 -0.435 0.000 1.075 530 V CB -0.492 30.762 31.823 -0.949 0.000 0.954 530 V HN 0.233 nan 8.190 nan 0.000 0.444 531 S N 1.095 116.706 115.700 -0.148 0.000 2.537 531 S HA 0.582 5.134 4.470 0.137 0.000 0.275 531 S C 1.541 176.072 174.600 -0.115 0.000 1.272 531 S CA 0.354 58.489 58.200 -0.108 0.000 1.050 531 S CB 1.308 64.464 63.200 -0.072 0.000 0.961 531 S HN 0.614 nan 8.310 nan 0.000 0.496 532 G N 3.412 112.160 108.800 -0.086 0.000 2.421 532 G HA2 -0.156 3.886 3.960 0.137 0.000 0.216 532 G HA3 -0.156 3.886 3.960 0.137 0.000 0.216 532 G C 1.059 175.872 174.900 -0.145 0.000 1.171 532 G CA 0.839 45.947 45.100 0.013 0.000 0.775 532 G HN 0.823 nan 8.290 nan 0.000 0.543 533 F N 2.489 121.990 119.950 -0.748 0.000 2.216 533 F HA 0.089 4.694 4.527 0.129 0.000 0.300 533 F C 2.398 177.933 175.800 -0.441 0.000 1.085 533 F CA 1.422 58.745 58.000 -1.127 0.000 1.326 533 F CB -0.320 37.854 39.000 -1.376 0.000 1.027 533 F HN 0.094 nan 8.300 nan 0.000 0.497 534 G N -0.244 108.310 108.800 -0.409 0.000 2.404 534 G HA2 -0.275 3.767 3.960 0.137 0.000 0.215 534 G HA3 -0.275 3.767 3.960 0.137 0.000 0.215 534 G C 1.767 176.470 174.900 -0.327 0.000 1.174 534 G CA 1.040 45.912 45.100 -0.380 0.000 0.780 534 G HN 0.509 nan 8.290 nan 0.000 0.537 535 S N -0.579 114.996 115.700 -0.207 0.000 2.423 535 S HA -0.120 4.432 4.470 0.137 0.000 0.231 535 S C 2.172 176.707 174.600 -0.109 0.000 1.014 535 S CA 1.321 59.439 58.200 -0.137 0.000 0.965 535 S CB -0.548 62.603 63.200 -0.081 0.000 0.785 535 S HN 0.470 nan 8.310 nan 0.000 0.495 536 Y N 0.963 121.136 120.300 -0.213 0.000 2.314 536 Y HA 0.212 4.836 4.550 0.122 0.000 0.293 536 Y C 2.158 177.921 175.900 -0.229 0.000 1.129 536 Y CA 1.162 59.181 58.100 -0.136 0.000 1.201 536 Y CB -0.249 38.226 38.460 0.025 0.000 0.999 536 Y HN 0.254 nan 8.280 nan 0.000 0.541 537 M N 0.505 119.833 119.600 -0.452 0.000 2.349 537 M HA -0.049 4.513 4.480 0.137 0.000 0.266 537 M C 1.980 178.062 176.300 -0.364 0.000 1.076 537 M CA 1.175 56.169 55.300 -0.510 0.000 1.126 537 M CB -0.539 31.645 32.600 -0.693 0.000 1.392 537 M HN 0.340 nan 8.290 nan 0.000 0.440 538 E N -0.231 119.792 120.200 -0.296 0.000 2.265 538 E HA -0.198 4.234 4.350 0.137 0.000 0.196 538 E C 0.326 176.813 176.600 -0.189 0.000 0.996 538 E CA 1.160 57.439 56.400 -0.201 0.000 0.832 538 E CB 0.138 29.749 29.700 -0.149 0.000 0.756 538 E HN 0.450 nan 8.360 nan 0.000 0.491 539 D N -0.452 119.796 120.400 -0.254 0.000 2.349 539 D HA 0.099 4.821 4.640 0.137 0.000 0.214 539 D C -0.077 176.073 176.300 -0.250 0.000 1.063 539 D CA 0.010 53.875 54.000 -0.224 0.000 0.847 539 D CB 0.473 41.140 40.800 -0.221 0.000 0.933 539 D HN 0.069 nan 8.370 nan 0.000 0.513 547 K N 0.670 120.919 120.400 -0.251 0.000 2.296 547 K HA 0.027 4.429 4.320 0.137 0.000 0.200 547 K C 0.965 177.363 176.600 -0.337 0.000 1.048 547 K CA 1.127 57.145 56.287 -0.449 0.000 0.966 547 K CB -0.046 32.128 32.500 -0.543 0.000 0.754 547 K HN 0.452 nan 8.250 nan 0.000 0.466 548 D N 0.518 120.787 120.400 -0.218 0.000 2.309 548 D HA -0.153 4.569 4.640 0.137 0.000 0.212 548 D C 0.580 176.854 176.300 -0.043 0.000 0.968 548 D CA 0.921 54.831 54.000 -0.152 0.000 0.882 548 D CB 0.037 40.712 40.800 -0.208 0.000 0.918 548 D HN 0.347 nan 8.370 nan 0.000 0.503 549 Y N -1.197 119.032 120.300 -0.119 0.000 2.470 549 Y HA 0.217 4.850 4.550 0.139 0.000 0.284 549 Y C 1.638 177.490 175.900 -0.079 0.000 1.188 549 Y CA -0.320 57.731 58.100 -0.083 0.000 1.269 549 Y CB 0.645 39.056 38.460 -0.080 0.000 1.094 549 Y HN 0.088 nan 8.280 nan 0.000 0.518 550 G N 1.566 110.382 108.800 0.027 0.000 2.143 550 G HA2 -0.297 3.745 3.960 0.137 0.000 0.248 550 G HA3 -0.297 3.745 3.960 0.137 0.000 0.248 550 G C -0.197 174.700 174.900 -0.005 0.000 0.991 550 G CA -0.039 45.090 45.100 0.048 0.000 0.689 550 G HN 0.368 nan 8.290 nan 0.000 0.522 551 I N 0.719 121.198 120.570 -0.153 0.000 2.420 551 I HA 0.348 4.600 4.170 0.137 0.000 0.282 551 I C -0.440 175.494 176.117 -0.304 0.000 1.019 551 I CA -0.983 60.243 61.300 -0.122 0.000 1.130 551 I CB 0.950 38.906 38.000 -0.075 0.000 1.262 551 I HN 0.066 nan 8.210 nan 0.000 0.454 552 Y N 6.482 126.617 120.300 -0.275 0.000 2.341 552 Y HA 0.448 5.080 4.550 0.137 0.000 0.340 552 Y C 0.375 176.012 175.900 -0.439 0.000 0.997 552 Y CA -0.577 57.187 58.100 -0.559 0.000 1.149 552 Y CB 1.153 39.070 38.460 -0.905 0.000 1.171 552 Y HN 0.380 nan 8.280 nan 0.000 0.494 553 I N 5.029 125.461 120.570 -0.230 0.000 2.361 553 I HA 0.181 4.433 4.170 0.137 0.000 0.282 553 I C -0.278 175.869 176.117 0.051 0.000 1.075 553 I CA -0.574 60.672 61.300 -0.090 0.000 1.205 553 I CB 0.201 38.145 38.000 -0.092 0.000 1.406 553 I HN 0.375 nan 8.210 nan 0.000 0.481 554 V N 4.123 124.104 119.914 0.110 0.000 3.332 554 V HA -0.105 4.097 4.120 0.137 0.000 0.305 554 V C 0.363 176.522 176.094 0.108 0.000 1.114 554 V CA 0.403 62.843 62.300 0.232 0.000 1.194 554 V CB 0.717 32.643 31.823 0.172 0.000 1.027 554 V HN 0.660 nan 8.190 nan 0.000 0.492 555 D N 1.503 121.960 120.400 0.096 0.000 2.461 555 D HA 0.296 5.018 4.640 0.137 0.000 0.240 555 D C 0.615 176.915 176.300 0.001 0.000 1.094 555 D CA -0.446 53.567 54.000 0.021 0.000 0.868 555 D CB 0.731 41.568 40.800 0.062 0.000 1.062 555 D HN 0.316 nan 8.370 nan 0.000 0.530 556 R N 2.635 123.106 120.500 -0.049 0.000 2.362 556 R HA 0.167 4.589 4.340 0.137 0.000 0.227 556 R C 1.566 177.839 176.300 -0.045 0.000 0.905 556 R CA 0.026 56.135 56.100 0.014 0.000 1.067 556 R CB 0.539 30.889 30.300 0.083 0.000 1.078 556 R HN 0.397 nan 8.270 nan 0.000 0.516 557 R N -0.736 119.603 120.500 -0.268 0.000 2.103 557 R HA 0.076 4.498 4.340 0.137 0.000 0.212 557 R C 0.941 177.022 176.300 -0.364 0.000 1.107 557 R CA 1.015 56.815 56.100 -0.501 0.000 1.025 557 R CB 0.215 29.891 30.300 -1.040 0.000 0.929 557 R HN -0.019 nan 8.270 nan 0.000 0.456 558 F N 0.806 120.764 119.950 0.014 0.000 2.553 558 F HA 0.297 4.905 4.527 0.136 0.000 0.282 558 F C 0.566 176.387 175.800 0.034 0.000 1.089 558 F CA -0.057 57.954 58.000 0.019 0.000 1.411 558 F CB -0.216 38.780 39.000 -0.006 0.000 1.125 558 F HN -0.308 nan 8.300 nan 0.000 0.610 559 K N 1.496 122.009 120.400 0.188 0.000 2.319 559 K HA 0.431 4.833 4.320 0.137 0.000 0.265 559 K C 0.230 176.891 176.600 0.102 0.000 1.000 559 K CA -0.048 56.312 56.287 0.121 0.000 0.943 559 K CB 0.609 33.160 32.500 0.085 0.000 0.950 559 K HN 0.055 nan 8.250 nan 0.000 0.485 560 A N 2.977 125.846 122.820 0.081 0.000 2.366 560 A HA 0.170 4.572 4.320 0.137 0.000 0.249 560 A C -1.467 176.152 177.584 0.060 0.000 1.084 560 A CA -1.217 50.863 52.037 0.072 0.000 0.794 560 A CB -0.183 18.850 19.000 0.055 0.000 1.034 560 A HN 0.457 nan 8.150 nan 0.000 0.491 561 P HA -0.225 nan 4.420 nan 0.000 0.218 561 P C 0.938 178.253 177.300 0.025 0.000 1.154 561 P CA 1.867 64.990 63.100 0.038 0.000 0.872 561 P CB 0.177 31.891 31.700 0.024 0.000 0.790 562 D N -1.014 119.398 120.400 0.019 0.000 2.162 562 D HA -0.115 4.607 4.640 0.137 0.000 0.203 562 D C 1.691 177.992 176.300 0.002 0.000 0.967 562 D CA 0.835 54.838 54.000 0.005 0.000 0.840 562 D CB 0.084 40.884 40.800 -0.000 0.000 0.972 562 D HN 0.288 nan 8.370 nan 0.000 0.482 563 E N 0.252 120.458 120.200 0.011 0.000 2.204 563 E HA -0.087 4.345 4.350 0.137 0.000 0.194 563 E C 2.187 178.790 176.600 0.006 0.000 0.989 563 E CA 0.481 56.884 56.400 0.005 0.000 0.824 563 E CB 0.063 29.773 29.700 0.017 0.000 0.756 563 E HN 0.042 nan 8.360 nan 0.000 0.477 564 S N 0.676 116.390 115.700 0.024 0.000 2.356 564 S HA -0.133 4.419 4.470 0.137 0.000 0.223 564 S C 2.253 176.866 174.600 0.021 0.000 1.032 564 S CA 0.990 59.211 58.200 0.033 0.000 1.005 564 S CB -0.174 63.057 63.200 0.050 0.000 0.867 564 S HN 0.078 nan 8.310 nan 0.000 0.449 565 V N 2.413 122.333 119.914 0.011 0.000 2.255 565 V HA -0.173 4.029 4.120 0.137 0.000 0.247 565 V C 2.559 178.643 176.094 -0.017 0.000 1.051 565 V CA 1.683 63.983 62.300 -0.000 0.000 1.018 565 V CB -0.682 31.135 31.823 -0.010 0.000 0.641 565 V HN 0.386 nan 8.190 nan 0.000 0.445 566 E N -0.104 120.078 120.200 -0.030 0.000 2.085 566 E HA -0.295 4.137 4.350 0.137 0.000 0.194 566 E C 2.181 178.733 176.600 -0.078 0.000 0.994 566 E CA 1.648 58.019 56.400 -0.049 0.000 0.801 566 E CB -0.443 29.227 29.700 -0.050 0.000 0.743 566 E HN 0.734 nan 8.360 nan 0.000 0.453 567 Q N 0.236 119.983 119.800 -0.089 0.000 2.096 567 Q HA -0.185 4.237 4.340 0.137 0.000 0.204 567 Q C 2.260 178.139 176.000 -0.202 0.000 0.982 567 Q CA 1.127 56.816 55.803 -0.192 0.000 0.850 567 Q CB -0.102 28.562 28.738 -0.123 0.000 0.901 567 Q HN 0.183 nan 8.270 nan 0.000 0.422 568 L N -0.014 121.201 121.223 -0.014 0.000 2.017 568 L HA -0.143 4.279 4.340 0.137 0.000 0.208 568 L C 2.166 179.057 176.870 0.035 0.000 1.073 568 L CA 1.493 56.385 54.840 0.087 0.000 0.745 568 L CB -0.645 41.460 42.059 0.077 0.000 0.894 568 L HN 0.099 nan 8.230 nan 0.000 0.432 569 V N -0.007 119.902 119.914 -0.008 0.000 2.407 569 V HA -0.288 3.914 4.120 0.137 0.000 0.248 569 V C 2.304 178.393 176.094 -0.009 0.000 1.055 569 V CA 1.794 64.093 62.300 -0.001 0.000 1.049 569 V CB -1.002 30.812 31.823 -0.015 0.000 0.662 569 V HN 0.439 nan 8.190 nan 0.000 0.455 570 D N -0.501 119.850 120.400 -0.082 0.000 2.092 570 D HA -0.194 4.528 4.640 0.137 0.000 0.193 570 D C 2.104 178.381 176.300 -0.038 0.000 0.994 570 D CA 1.838 55.771 54.000 -0.111 0.000 0.828 570 D CB -0.457 40.193 40.800 -0.251 0.000 0.963 570 D HN 0.573 nan 8.370 nan 0.000 0.450 571 Y N 0.514 120.811 120.300 -0.005 0.000 2.128 571 Y HA -0.194 4.439 4.550 0.139 0.000 0.284 571 Y C 2.782 178.588 175.900 -0.156 0.000 1.154 571 Y CA 0.678 58.719 58.100 -0.098 0.000 1.149 571 Y CB -0.251 38.080 38.460 -0.215 0.000 0.976 571 Y HN -0.098 nan 8.280 nan 0.000 0.505 572 M N -0.058 119.583 119.600 0.068 0.000 2.073 572 M HA -0.315 4.247 4.480 0.137 0.000 0.258 572 M C 2.239 178.682 176.300 0.237 0.000 1.070 572 M CA 2.042 57.428 55.300 0.143 0.000 1.103 572 M CB -0.420 32.307 32.600 0.213 0.000 1.321 572 M HN 0.283 nan 8.290 nan 0.000 0.405 573 E N 0.454 120.743 120.200 0.147 0.000 2.058 573 E HA -0.287 4.145 4.350 0.137 0.000 0.194 573 E C 1.830 178.506 176.600 0.127 0.000 0.997 573 E CA 1.854 58.324 56.400 0.116 0.000 0.801 573 E CB -0.077 29.662 29.700 0.065 0.000 0.746 573 E HN 0.548 nan 8.360 nan 0.000 0.450 574 E N -0.317 119.968 120.200 0.141 0.000 2.070 574 E HA -0.261 4.171 4.350 0.137 0.000 0.197 574 E C 1.945 178.650 176.600 0.176 0.000 1.004 574 E CA 1.506 58.003 56.400 0.161 0.000 0.805 574 E CB -0.439 29.405 29.700 0.240 0.000 0.744 574 E HN 0.391 nan 8.360 nan 0.000 0.451 575 F N 0.624 120.617 119.950 0.073 0.000 2.216 575 F HA -0.170 4.439 4.527 0.136 0.000 0.300 575 F C 1.966 177.827 175.800 0.102 0.000 1.085 575 F CA 1.291 59.339 58.000 0.079 0.000 1.326 575 F CB -0.032 38.951 39.000 -0.028 0.000 1.027 575 F HN -0.054 nan 8.300 nan 0.000 0.497 576 V N 0.107 120.144 119.914 0.206 0.000 2.283 576 V HA -0.224 3.978 4.120 0.137 0.000 0.243 576 V C 1.382 177.456 176.094 -0.034 0.000 1.039 576 V CA 1.584 63.933 62.300 0.082 0.000 1.016 576 V CB -0.532 31.346 31.823 0.091 0.000 0.650 576 V HN 0.097 nan 8.190 nan 0.000 0.449 577 K N 1.208 121.605 120.400 -0.005 0.000 3.245 577 K HA 0.102 4.504 4.320 0.137 0.000 0.285 577 K C 0.035 176.607 176.600 -0.047 0.000 1.156 577 K CA 0.161 56.434 56.287 -0.023 0.000 1.162 577 K CB -0.202 32.300 32.500 0.002 0.000 1.365 577 K HN 0.285 nan 8.250 nan 0.000 0.316 578 K N 0.748 121.085 120.400 -0.105 0.000 2.259 578 K HA 0.180 4.582 4.320 0.137 0.000 0.249 578 K C -0.297 176.234 176.600 -0.115 0.000 0.942 578 K CA -0.627 55.580 56.287 -0.132 0.000 0.816 578 K CB 1.371 33.709 32.500 -0.271 0.000 1.155 578 K HN 0.121 nan 8.250 nan 0.000 0.428 579 T N 0.014 114.519 114.554 -0.081 0.000 2.910 579 T HA 0.255 4.688 4.350 0.137 0.000 0.293 579 T C 1.275 175.936 174.700 -0.066 0.000 1.015 579 T CA -0.315 61.748 62.100 -0.062 0.000 1.094 579 T CB 1.570 70.416 68.868 -0.036 0.000 0.968 579 T HN 0.604 nan 8.240 nan 0.000 0.521 580 A N 1.951 124.741 122.820 -0.050 0.000 2.093 580 A HA 0.052 4.454 4.320 0.137 0.000 0.222 580 A C 2.407 179.984 177.584 -0.011 0.000 1.162 580 A CA 1.828 53.847 52.037 -0.030 0.000 0.655 580 A CB -1.216 17.778 19.000 -0.010 0.000 0.805 580 A HN 1.213 nan 8.150 nan 0.000 0.461 581 A N -1.359 121.452 122.820 -0.014 0.000 1.997 581 A HA 0.046 4.448 4.320 0.137 0.000 0.212 581 A C 1.998 179.579 177.584 -0.004 0.000 1.178 581 A CA 0.940 52.976 52.037 -0.001 0.000 0.698 581 A CB -0.263 18.737 19.000 0.000 0.000 0.842 581 A HN 0.579 nan 8.150 nan 0.000 0.458 582 Q N -0.167 119.620 119.800 -0.022 0.000 2.167 582 Q HA -0.071 4.351 4.340 0.137 0.000 0.202 582 Q C 2.321 178.307 176.000 -0.023 0.000 0.970 582 Q CA 1.308 57.099 55.803 -0.022 0.000 0.855 582 Q CB -0.338 28.378 28.738 -0.036 0.000 0.911 582 Q HN 0.664 nan 8.270 nan 0.000 0.438 583 A N 1.041 123.827 122.820 -0.055 0.000 1.873 583 A HA -0.128 4.274 4.320 0.137 0.000 0.215 583 A C 2.001 179.603 177.584 0.031 0.000 1.186 583 A CA 0.963 52.967 52.037 -0.055 0.000 0.616 583 A CB -0.531 18.401 19.000 -0.113 0.000 0.823 583 A HN 0.291 nan 8.150 nan 0.000 0.442 584 I N 0.226 120.817 120.570 0.035 0.000 2.614 584 I HA -0.199 4.053 4.170 0.137 0.000 0.258 584 I C 1.734 177.884 176.117 0.055 0.000 1.189 584 I CA 0.777 62.111 61.300 0.057 0.000 1.462 584 I CB -0.361 37.673 38.000 0.056 0.000 1.092 584 I HN 0.319 nan 8.210 nan 0.000 0.442 585 N N 0.293 119.021 118.700 0.048 0.000 2.336 585 N HA -0.127 4.695 4.740 0.137 0.000 0.177 585 N C 1.764 177.322 175.510 0.080 0.000 1.018 585 N CA 0.675 53.758 53.050 0.055 0.000 0.878 585 N CB -0.158 38.353 38.487 0.040 0.000 0.997 585 N HN 0.398 nan 8.380 nan 0.000 0.433 586 Q N 1.000 120.851 119.800 0.085 0.000 2.020 586 Q HA -0.030 4.392 4.340 0.137 0.000 0.202 586 Q C 1.903 177.980 176.000 0.128 0.000 0.982 586 Q CA 1.209 57.086 55.803 0.124 0.000 0.838 586 Q CB 0.103 28.930 28.738 0.149 0.000 0.899 586 Q HN 0.173 nan 8.270 nan 0.000 0.423 587 R N 0.040 120.607 120.500 0.111 0.000 2.189 587 R HA -0.061 4.361 4.340 0.137 0.000 0.223 587 R C 1.597 177.929 176.300 0.053 0.000 1.092 587 R CA 0.896 57.044 56.100 0.080 0.000 0.989 587 R CB -0.022 30.315 30.300 0.061 0.000 0.876 587 R HN 0.372 nan 8.270 nan 0.000 0.457 588 N N 0.296 119.031 118.700 0.060 0.000 2.354 588 N HA -0.052 4.770 4.740 0.137 0.000 0.179 588 N C 1.568 177.099 175.510 0.036 0.000 1.021 588 N CA 0.727 53.804 53.050 0.045 0.000 0.887 588 N CB 0.096 38.614 38.487 0.051 0.000 0.974 588 N HN 0.220 nan 8.380 nan 0.000 0.437 589 R N 0.081 120.626 120.500 0.075 0.000 2.055 589 R HA -0.030 4.392 4.340 0.137 0.000 0.226 589 R C 2.312 178.533 176.300 -0.132 0.000 1.135 589 R CA 1.676 57.823 56.100 0.078 0.000 0.959 589 R CB -0.652 29.891 30.300 0.405 0.000 0.854 589 R HN 0.281 nan 8.270 nan 0.000 0.431 590 T N -0.963 113.572 114.554 -0.031 0.000 2.849 590 T HA -0.184 4.248 4.350 0.137 0.000 0.270 590 T C 1.715 176.357 174.700 -0.097 0.000 1.066 590 T CA 1.504 63.557 62.100 -0.079 0.000 1.130 590 T CB -0.116 68.759 68.868 0.012 0.000 0.864 590 T HN 0.286 nan 8.240 nan 0.000 0.481 591 E N 0.498 120.661 120.200 -0.061 0.000 2.153 591 E HA -0.117 4.315 4.350 0.137 0.000 0.194 591 E C 2.538 179.092 176.600 -0.078 0.000 0.988 591 E CA 0.827 57.197 56.400 -0.049 0.000 0.811 591 E CB 0.023 29.713 29.700 -0.018 0.000 0.746 591 E HN 0.582 nan 8.360 nan 0.000 0.466 592 R N -0.247 120.175 120.500 -0.130 0.000 2.100 592 R HA 0.018 4.440 4.340 0.137 0.000 0.220 592 R C 2.500 178.693 176.300 -0.178 0.000 1.091 592 R CA 0.502 56.516 56.100 -0.145 0.000 0.986 592 R CB -0.197 30.005 30.300 -0.163 0.000 0.888 592 R HN 0.215 nan 8.270 nan 0.000 0.444 593 L N 0.991 122.055 121.223 -0.265 0.000 2.089 593 L HA -0.308 4.114 4.340 0.137 0.000 0.213 593 L C 2.611 179.424 176.870 -0.094 0.000 1.079 593 L CA 1.487 56.205 54.840 -0.204 0.000 0.758 593 L CB -0.625 41.313 42.059 -0.201 0.000 0.891 593 L HN 0.312 nan 8.230 nan 0.000 0.433 594 S N 0.698 116.348 115.700 -0.083 0.000 2.433 594 S HA -0.389 4.163 4.470 0.137 0.000 0.276 594 S C 1.442 176.020 174.600 -0.037 0.000 1.122 594 S CA 2.640 60.805 58.200 -0.059 0.000 1.277 594 S CB -0.609 62.559 63.200 -0.053 0.000 1.198 594 S HN 0.551 nan 8.310 nan 0.000 0.440 595 D N 0.870 121.252 120.400 -0.029 0.000 2.350 595 D HA 0.088 4.810 4.640 0.137 0.000 0.216 595 D C 1.639 177.941 176.300 0.004 0.000 0.968 595 D CA 0.766 54.762 54.000 -0.007 0.000 0.894 595 D CB -0.176 40.623 40.800 -0.002 0.000 0.909 595 D HN 0.456 nan 8.370 nan 0.000 0.520 596 L N -0.037 121.188 121.223 0.004 0.000 2.552 596 L HA 0.045 4.467 4.340 0.137 0.000 0.227 596 L C 1.463 178.366 176.870 0.055 0.000 1.146 596 L CA 0.377 55.237 54.840 0.033 0.000 0.858 596 L CB -0.024 42.054 42.059 0.031 0.000 0.969 596 L HN 0.157 nan 8.230 nan 0.000 0.451 597 L N -1.150 120.090 121.223 0.028 0.000 2.607 597 L HA 0.126 4.548 4.340 0.137 0.000 0.228 597 L C 0.686 177.497 176.870 -0.098 0.000 1.123 597 L CA -0.030 54.813 54.840 0.006 0.000 0.890 597 L CB 0.066 42.144 42.059 0.032 0.000 1.103 597 L HN 0.154 nan 8.230 nan 0.000 0.468 598 D N -0.488 119.883 120.400 -0.050 0.000 2.351 598 D HA -0.063 4.659 4.640 0.137 0.000 0.251 598 D C 0.573 176.866 176.300 -0.011 0.000 1.137 598 D CA -0.254 53.727 54.000 -0.032 0.000 0.879 598 D CB 1.023 41.846 40.800 0.039 0.000 1.181 598 D HN 0.076 nan 8.370 nan 0.000 0.448 599 W N 3.067 124.386 121.300 0.032 0.000 2.296 599 W HA -0.227 4.468 4.660 0.058 0.000 0.296 599 W C 2.326 178.846 176.519 0.002 0.000 1.220 599 W CA 0.465 57.810 57.345 0.000 0.000 1.223 599 W CB 0.058 29.495 29.460 -0.038 0.000 1.139 599 W HN 0.462 nan 8.180 nan 0.000 0.534 600 K N -0.241 120.295 120.400 0.226 0.000 2.286 600 K HA -0.239 4.163 4.320 0.137 0.000 0.203 600 K C 1.943 178.614 176.600 0.118 0.000 1.045 600 K CA 1.690 58.058 56.287 0.136 0.000 0.935 600 K CB -0.223 32.331 32.500 0.089 0.000 0.737 600 K HN 0.293 nan 8.250 nan 0.000 0.460 601 R N -0.468 120.101 120.500 0.115 0.000 2.225 601 R HA 0.130 4.552 4.340 0.137 0.000 0.194 601 R C 2.008 178.382 176.300 0.123 0.000 0.949 601 R CA 0.142 56.302 56.100 0.100 0.000 1.088 601 R CB 0.200 30.544 30.300 0.074 0.000 1.106 601 R HN -0.050 nan 8.270 nan 0.000 0.566 602 M N 0.588 120.254 119.600 0.111 0.000 2.254 602 M HA 0.100 4.662 4.480 0.137 0.000 0.265 602 M C 2.121 178.613 176.300 0.320 0.000 1.066 602 M CA 1.453 56.811 55.300 0.097 0.000 1.123 602 M CB -0.686 31.799 32.600 -0.192 0.000 1.388 602 M HN 0.430 nan 8.290 nan 0.000 0.425 603 G N 0.860 109.922 108.800 0.437 0.000 2.499 603 G HA2 -0.180 3.862 3.960 0.137 0.000 0.221 603 G HA3 -0.180 3.862 3.960 0.137 0.000 0.221 603 G C 1.636 176.721 174.900 0.308 0.000 1.109 603 G CA 0.495 45.838 45.100 0.405 0.000 0.749 603 G HN 0.400 nan 8.290 nan 0.000 0.568 604 L N 0.134 121.494 121.223 0.227 0.000 2.201 604 L HA -0.031 4.391 4.340 0.137 0.000 0.212 604 L C 2.715 179.691 176.870 0.178 0.000 1.105 604 L CA 0.697 55.640 54.840 0.173 0.000 0.775 604 L CB -0.219 41.916 42.059 0.127 0.000 0.913 604 L HN 0.131 nan 8.230 nan 0.000 0.440 605 E N -0.478 119.839 120.200 0.195 0.000 2.150 605 E HA -0.192 4.240 4.350 0.137 0.000 0.193 605 E C 2.026 178.687 176.600 0.101 0.000 0.985 605 E CA 1.254 57.725 56.400 0.118 0.000 0.814 605 E CB -0.243 29.498 29.700 0.068 0.000 0.752 605 E HN 0.528 nan 8.360 nan 0.000 0.466 606 Y N 0.711 121.082 120.300 0.119 0.000 2.133 606 Y HA -0.193 4.417 4.550 0.101 0.000 0.287 606 Y C 2.557 178.530 175.900 0.123 0.000 1.134 606 Y CA 0.994 59.173 58.100 0.131 0.000 1.133 606 Y CB -0.459 38.076 38.460 0.125 0.000 0.987 606 Y HN -0.173 nan 8.280 nan 0.000 0.502 607 V N 0.529 120.616 119.914 0.290 0.000 2.370 607 V HA -0.395 3.807 4.120 0.137 0.000 0.252 607 V C 1.956 178.144 176.094 0.157 0.000 1.068 607 V CA 2.191 64.621 62.300 0.218 0.000 1.061 607 V CB -0.642 31.285 31.823 0.174 0.000 0.656 607 V HN 0.416 nan 8.190 nan 0.000 0.455 608 K N 0.012 120.481 120.400 0.115 0.000 2.155 608 K HA 0.032 4.434 4.320 0.137 0.000 0.203 608 K C 2.253 178.866 176.600 0.023 0.000 1.052 608 K CA 1.240 57.567 56.287 0.067 0.000 0.948 608 K CB -0.262 32.266 32.500 0.046 0.000 0.728 608 K HN 0.507 nan 8.250 nan 0.000 0.448 609 A N 1.504 124.324 122.820 0.000 0.000 1.935 609 A HA -0.058 4.344 4.320 0.137 0.000 0.214 609 A C 1.991 179.546 177.584 -0.048 0.000 1.178 609 A CA 0.673 52.670 52.037 -0.067 0.000 0.640 609 A CB -0.159 18.749 19.000 -0.153 0.000 0.825 609 A HN 0.141 nan 8.150 nan 0.000 0.447 610 R N -0.356 120.162 120.500 0.031 0.000 2.075 610 R HA -0.094 4.328 4.340 0.137 0.000 0.232 610 R C 2.201 178.519 176.300 0.030 0.000 1.126 610 R CA 1.495 57.627 56.100 0.052 0.000 0.963 610 R CB -0.257 30.152 30.300 0.181 0.000 0.858 610 R HN 0.603 nan 8.270 nan 0.000 0.435 611 Q N 0.309 120.152 119.800 0.072 0.000 2.311 611 Q HA -0.059 4.363 4.340 0.137 0.000 0.203 611 Q C 2.031 177.994 176.000 -0.061 0.000 0.954 611 Q CA 0.542 56.403 55.803 0.097 0.000 0.885 611 Q CB 0.097 28.964 28.738 0.216 0.000 0.963 611 Q HN 0.184 nan 8.270 nan 0.000 0.471 612 L N 0.434 121.607 121.223 -0.083 0.000 2.141 612 L HA -0.031 4.391 4.340 0.137 0.000 0.209 612 L C 2.051 178.819 176.870 -0.171 0.000 1.094 612 L CA 1.687 56.434 54.840 -0.155 0.000 0.763 612 L CB -0.455 41.542 42.059 -0.103 0.000 0.908 612 L HN 0.045 nan 8.230 nan 0.000 0.437 613 A N -0.495 122.254 122.820 -0.118 0.000 1.897 613 A HA -0.067 4.335 4.320 0.137 0.000 0.215 613 A C 2.195 179.701 177.584 -0.129 0.000 1.181 613 A CA 1.624 53.594 52.037 -0.112 0.000 0.620 613 A CB -0.743 18.212 19.000 -0.076 0.000 0.821 613 A HN 0.468 nan 8.150 nan 0.000 0.443 614 L N -0.857 120.322 121.223 -0.074 0.000 1.994 614 L HA -0.208 4.214 4.340 0.137 0.000 0.208 614 L C 2.725 179.557 176.870 -0.064 0.000 1.071 614 L CA 1.806 56.666 54.840 0.033 0.000 0.745 614 L CB -0.533 41.645 42.059 0.198 0.000 0.892 614 L HN 0.420 nan 8.230 nan 0.000 0.431 615 R N 0.805 121.066 120.500 -0.399 0.000 2.113 615 R HA -0.211 4.211 4.340 0.137 0.000 0.244 615 R C 2.281 178.374 176.300 -0.345 0.000 1.142 615 R CA 1.867 57.484 56.100 -0.805 0.000 0.953 615 R CB -0.406 29.214 30.300 -1.133 0.000 0.860 615 R HN 0.238 nan 8.270 nan 0.000 0.438 616 R N -1.210 119.129 120.500 -0.269 0.000 2.115 616 R HA 0.066 4.488 4.340 0.137 0.000 0.226 616 R C 2.327 178.496 176.300 -0.219 0.000 1.100 616 R CA 1.140 57.123 56.100 -0.194 0.000 0.980 616 R CB -0.408 29.798 30.300 -0.157 0.000 0.875 616 R HN 0.495 nan 8.270 nan 0.000 0.445 617 G N -0.329 108.270 108.800 -0.335 0.000 2.421 617 G HA2 -0.183 3.859 3.960 0.137 0.000 0.217 617 G HA3 -0.183 3.859 3.960 0.137 0.000 0.217 617 G C 0.315 174.737 174.900 -0.796 0.000 1.143 617 G CA 0.460 45.179 45.100 -0.636 0.000 0.784 617 G HN 0.322 nan 8.290 nan 0.000 0.541 618 Y N -0.292 120.027 120.300 0.032 0.000 2.477 618 Y HA 0.312 4.943 4.550 0.135 0.000 0.340 618 Y C -1.788 174.171 175.900 0.098 0.000 0.987 618 Y CA -1.917 56.226 58.100 0.071 0.000 1.127 618 Y CB 1.649 40.172 38.460 0.104 0.000 1.139 618 Y HN 0.019 nan 8.280 nan 0.000 0.637 619 P HA -0.190 nan 4.420 nan 0.000 0.217 619 P C 0.848 178.250 177.300 0.169 0.000 1.151 619 P CA 1.788 64.951 63.100 0.105 0.000 0.849 619 P CB 0.510 32.238 31.700 0.047 0.000 0.787 620 D N -0.597 119.900 120.400 0.162 0.000 2.087 620 D HA -0.132 4.590 4.640 0.137 0.000 0.203 620 D C 2.105 178.496 176.300 0.152 0.000 0.976 620 D CA 1.088 55.169 54.000 0.135 0.000 0.865 620 D CB -0.932 39.931 40.800 0.105 0.000 1.005 620 D HN 0.268 nan 8.370 nan 0.000 0.449 621 Q N -0.231 119.662 119.800 0.155 0.000 2.242 621 Q HA -0.212 4.210 4.340 0.137 0.000 0.211 621 Q C 2.157 178.236 176.000 0.132 0.000 0.992 621 Q CA 1.094 56.963 55.803 0.111 0.000 0.889 621 Q CB -0.360 28.421 28.738 0.071 0.000 0.913 621 Q HN 0.260 nan 8.270 nan 0.000 0.422 622 F N 1.397 121.402 119.950 0.092 0.000 2.084 622 F HA -0.149 4.456 4.527 0.130 0.000 0.296 622 F C 2.666 178.498 175.800 0.054 0.000 1.111 622 F CA 1.528 59.574 58.000 0.078 0.000 1.224 622 F CB -0.097 38.955 39.000 0.085 0.000 0.991 622 F HN -0.116 nan 8.300 nan 0.000 0.471 623 R N 0.577 121.238 120.500 0.269 0.000 2.113 623 R HA -0.209 4.213 4.340 0.137 0.000 0.244 623 R C 1.999 178.331 176.300 0.053 0.000 1.142 623 R CA 2.151 58.344 56.100 0.155 0.000 0.953 623 R CB -0.437 29.938 30.300 0.124 0.000 0.860 623 R HN 0.315 nan 8.270 nan 0.000 0.438 624 E N 0.131 120.351 120.200 0.034 0.000 2.338 624 E HA -0.168 4.264 4.350 0.137 0.000 0.197 624 E C 1.704 178.274 176.600 -0.050 0.000 1.007 624 E CA 0.630 57.029 56.400 -0.002 0.000 0.849 624 E CB 0.023 29.727 29.700 0.006 0.000 0.774 624 E HN 0.304 nan 8.360 nan 0.000 0.506 625 L N 0.006 121.159 121.223 -0.117 0.000 2.509 625 L HA -0.037 4.385 4.340 0.137 0.000 0.222 625 L C 1.692 178.445 176.870 -0.196 0.000 1.123 625 L CA 0.506 55.232 54.840 -0.190 0.000 0.856 625 L CB 0.494 42.363 42.059 -0.317 0.000 0.985 625 L HN -0.116 nan 8.230 nan 0.000 0.456 626 V N -2.082 117.740 119.914 -0.153 0.000 2.868 626 V HA 0.565 4.767 4.120 0.137 0.000 0.227 626 V C 1.446 177.522 176.094 -0.031 0.000 1.136 626 V CA 0.582 62.832 62.300 -0.084 0.000 1.206 626 V CB -0.420 31.384 31.823 -0.032 0.000 0.997 626 V HN 0.212 nan 8.190 nan 0.000 0.505 627 G N 0.579 109.377 108.800 -0.004 0.000 2.834 627 G HA2 0.042 4.084 3.960 0.137 0.000 0.217 627 G HA3 0.042 4.084 3.960 0.137 0.000 0.217 627 G C -0.156 174.760 174.900 0.026 0.000 0.974 627 G CA 0.218 45.323 45.100 0.008 0.000 0.826 627 G HN 0.740 nan 8.290 nan 0.000 0.584 628 E N -0.320 119.907 120.200 0.045 0.000 2.422 628 E HA 0.429 4.861 4.350 0.137 0.000 0.280 628 E C -1.054 175.603 176.600 0.093 0.000 1.091 628 E CA -1.086 55.349 56.400 0.059 0.000 0.849 628 E CB 0.309 30.039 29.700 0.050 0.000 1.353 628 E HN 0.219 nan 8.360 nan 0.000 0.449 629 E N 2.004 122.254 120.200 0.083 0.000 2.026 629 E HA 0.329 4.761 4.350 0.137 0.000 0.253 629 E C -0.285 176.364 176.600 0.081 0.000 1.056 629 E CA -0.532 55.925 56.400 0.095 0.000 0.927 629 E CB 0.220 29.960 29.700 0.066 0.000 1.172 629 E HN 0.272 nan 8.360 nan 0.000 0.445 630 L N 2.203 123.494 121.223 0.114 0.000 2.499 630 L HA -0.012 4.410 4.340 0.137 0.000 0.281 630 L C 0.922 177.811 176.870 0.032 0.000 1.234 630 L CA -0.109 54.782 54.840 0.084 0.000 0.839 630 L CB 0.088 42.227 42.059 0.133 0.000 1.104 630 L HN 0.527 nan 8.230 nan 0.000 0.500 631 N N 1.743 120.454 118.700 0.018 0.000 2.492 631 N HA -0.045 4.777 4.740 0.137 0.000 0.260 631 N C -0.159 175.333 175.510 -0.031 0.000 1.215 631 N CA -0.082 52.967 53.050 -0.003 0.000 0.923 631 N CB 0.639 39.129 38.487 0.004 0.000 1.092 631 N HN 0.585 nan 8.380 nan 0.000 0.448 632 D N -0.206 120.168 120.400 -0.043 0.000 2.623 632 D HA 0.073 4.795 4.640 0.137 0.000 0.252 632 D C -0.115 176.153 176.300 -0.053 0.000 1.294 632 D CA -0.153 53.804 54.000 -0.073 0.000 0.824 632 D CB -0.603 40.136 40.800 -0.100 0.000 1.070 632 D HN 0.349 nan 8.370 nan 0.000 0.487 633 S N -0.847 114.834 115.700 -0.032 0.000 2.511 633 S HA 0.210 4.762 4.470 0.137 0.000 0.214 633 S C 0.568 175.158 174.600 -0.017 0.000 0.997 633 S CA -0.405 57.783 58.200 -0.020 0.000 0.908 633 S CB 0.182 63.377 63.200 -0.008 0.000 0.803 633 S HN 0.103 nan 8.310 nan 0.000 0.504 634 N N 0.578 119.264 118.700 -0.023 0.000 2.329 634 N HA 0.405 5.228 4.740 0.137 0.000 0.282 634 N C 0.375 175.868 175.510 -0.029 0.000 1.198 634 N CA -0.543 52.494 53.050 -0.022 0.000 0.790 634 N CB 1.384 39.864 38.487 -0.012 0.000 1.579 634 N HN 0.036 nan 8.380 nan 0.000 0.475 635 M N -0.488 119.092 119.600 -0.034 0.000 2.296 635 M HA -0.054 4.508 4.480 0.137 0.000 0.265 635 M C 0.143 176.438 176.300 -0.007 0.000 1.064 635 M CA 1.390 56.673 55.300 -0.029 0.000 1.109 635 M CB -0.232 32.345 32.600 -0.038 0.000 1.396 635 M HN 0.324 nan 8.290 nan 0.000 0.430 636 D N 1.295 121.692 120.400 -0.005 0.000 2.162 636 D HA 0.042 4.764 4.640 0.137 0.000 0.203 636 D C 1.990 178.296 176.300 0.010 0.000 0.967 636 D CA 1.187 55.191 54.000 0.008 0.000 0.840 636 D CB -0.086 40.718 40.800 0.007 0.000 0.972 636 D HN 0.339 nan 8.370 nan 0.000 0.482 637 A N -0.014 122.808 122.820 0.003 0.000 2.248 637 A HA -0.015 4.387 4.320 0.137 0.000 0.210 637 A C 1.855 179.444 177.584 0.009 0.000 1.174 637 A CA 0.530 52.570 52.037 0.005 0.000 0.750 637 A CB -0.311 18.689 19.000 -0.001 0.000 0.780 637 A HN 0.201 nan 8.150 nan 0.000 0.478 638 L N -2.444 118.786 121.223 0.011 0.000 2.515 638 L HA 0.546 4.968 4.340 0.137 0.000 0.223 638 L C 0.890 177.791 176.870 0.053 0.000 1.079 638 L CA 1.168 56.023 54.840 0.024 0.000 0.857 638 L CB 0.184 42.244 42.059 0.002 0.000 1.050 638 L HN 0.327 nan 8.230 nan 0.000 0.476 639 A N 0.000 122.847 122.820 0.044 0.000 2.254 639 A HA 0.000 4.402 4.320 0.137 0.000 0.244 639 A CA 0.000 52.067 52.037 0.050 0.000 0.836 639 A CB 0.000 19.035 19.000 0.058 0.000 0.831 639 A HN 0.000 nan 8.150 nan 0.000 0.486