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 3pns_1_C DATA FIRST_RESID 8 DATA SEQUENCE KTVFHLGVTE ADLNGATLAI IPGDPARVQK IAELXDNPVF LASHREYTVY DATA SEQUENCE RAELDGQSVV VCSTGIGGPS TSIAVEELAQ LGVRTFLRVG TTGAIQPHVN DATA SEQUENCE VGDXIVTTGS VRLDGASLHF APXEFPAVPD FDVATAXKAA AQESGATVHX DATA SEQUENCE GVTASSDTFY PGQERYDTFT GRVVRRFQGS XKEWQDXGVL NFEXESATLL DATA SEQUENCE TXCASSGLKA GCVAGVIINR TQKEXXDHAT LKETEARSIK VVVEAARKXL 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.603 176.600 0.004 0.000 0.988 8 K CA 0.000 56.291 56.287 0.006 0.000 0.838 8 K CB 0.000 32.501 32.500 0.002 0.000 1.064 9 T N 0.217 114.773 114.554 0.005 0.000 2.812 9 T HA 0.533 4.883 4.350 -0.000 0.000 0.282 9 T C -0.106 174.599 174.700 0.009 0.000 0.990 9 T CA -0.593 61.505 62.100 -0.003 0.000 0.960 9 T CB 0.918 69.774 68.868 -0.020 0.000 0.948 9 T HN 0.084 nan 8.240 nan 0.000 0.438 10 V N 4.300 124.221 119.914 0.012 0.000 3.051 10 V HA 0.441 4.561 4.120 -0.000 0.000 0.306 10 V C 1.307 177.426 176.094 0.043 0.000 1.083 10 V CA -0.354 61.976 62.300 0.049 0.000 1.104 10 V CB 0.198 32.049 31.823 0.046 0.000 1.027 10 V HN 0.906 nan 8.190 nan 0.000 0.483 11 F N 1.842 121.764 119.950 -0.046 0.000 2.134 11 F HA -0.064 4.463 4.527 0.000 0.000 0.299 11 F C 2.246 177.893 175.800 -0.255 0.000 1.097 11 F CA 2.420 60.334 58.000 -0.143 0.000 1.264 11 F CB -0.106 38.806 39.000 -0.146 0.000 1.001 11 F HN 0.757 nan 8.300 nan 0.000 0.479 12 H N -1.040 117.987 119.070 -0.071 0.000 2.506 12 H HA 0.189 4.745 4.556 -0.000 0.000 0.289 12 H C 2.201 177.459 175.328 -0.117 0.000 1.009 12 H CA 0.939 56.914 56.048 -0.122 0.000 1.303 12 H CB -0.062 29.724 29.762 0.041 0.000 1.453 12 H HN 0.252 nan 8.280 nan 0.000 0.526 13 L N 0.388 121.610 121.223 -0.001 0.000 2.478 13 L HA 0.100 4.440 4.340 -0.000 0.000 0.223 13 L C 1.260 178.179 176.870 0.081 0.000 1.140 13 L CA 0.539 55.396 54.840 0.028 0.000 0.842 13 L CB -0.330 41.700 42.059 -0.049 0.000 0.953 13 L HN 0.330 nan 8.230 nan 0.000 0.452 14 G N 1.734 110.493 108.800 -0.068 0.000 2.356 14 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.296 14 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.296 14 G C 0.083 174.990 174.900 0.012 0.000 1.022 14 G CA 0.613 45.670 45.100 -0.073 0.000 0.961 14 G HN 0.369 nan 8.290 nan 0.000 0.510 15 V N -3.523 116.382 119.914 -0.015 0.000 3.130 15 V HA 0.999 5.119 4.120 -0.000 0.000 0.310 15 V C 0.201 176.282 176.094 -0.022 0.000 1.158 15 V CA 0.056 62.340 62.300 -0.027 0.000 1.029 15 V CB 1.998 33.794 31.823 -0.044 0.000 1.057 15 V HN 1.188 nan 8.190 nan 0.000 0.436 16 T N -1.873 112.667 114.554 -0.024 0.000 2.938 16 T HA 0.510 4.860 4.350 -0.000 0.000 0.285 16 T C 0.792 175.482 174.700 -0.015 0.000 1.028 16 T CA 0.380 62.471 62.100 -0.015 0.000 1.005 16 T CB 1.853 70.713 68.868 -0.014 0.000 1.157 16 T HN 1.022 nan 8.240 nan 0.000 0.550 17 E N 0.214 120.409 120.200 -0.009 0.000 2.110 17 E HA -0.089 4.261 4.350 -0.000 0.000 0.193 17 E C 2.251 178.843 176.600 -0.014 0.000 0.988 17 E CA 1.168 57.562 56.400 -0.009 0.000 0.804 17 E CB -0.596 29.102 29.700 -0.004 0.000 0.745 17 E HN 0.750 nan 8.360 nan 0.000 0.458 18 A N 1.376 124.188 122.820 -0.014 0.000 1.902 18 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 18 A C 1.821 179.391 177.584 -0.022 0.000 1.181 18 A CA 1.799 53.826 52.037 -0.016 0.000 0.623 18 A CB -0.612 18.380 19.000 -0.013 0.000 0.818 18 A HN 0.318 nan 8.150 nan 0.000 0.443 19 D N -0.304 120.079 120.400 -0.029 0.000 2.190 19 D HA -0.152 4.488 4.640 -0.000 0.000 0.200 19 D C 1.482 177.756 176.300 -0.043 0.000 0.992 19 D CA 1.132 55.107 54.000 -0.042 0.000 0.854 19 D CB -0.208 40.559 40.800 -0.056 0.000 0.936 19 D HN 0.321 nan 8.370 nan 0.000 0.462 20 L N 0.256 121.458 121.223 -0.035 0.000 2.478 20 L HA 0.017 4.357 4.340 -0.000 0.000 0.223 20 L C 0.353 177.206 176.870 -0.028 0.000 1.140 20 L CA 0.356 55.176 54.840 -0.033 0.000 0.842 20 L CB -0.738 41.302 42.059 -0.032 0.000 0.953 20 L HN -0.053 nan 8.230 nan 0.000 0.452 21 N N 0.179 118.865 118.700 -0.023 0.000 2.740 21 N HA -0.204 4.536 4.740 -0.000 0.000 0.248 21 N C 1.049 176.548 175.510 -0.019 0.000 1.062 21 N CA 1.033 54.072 53.050 -0.019 0.000 0.704 21 N CB -1.186 37.291 38.487 -0.017 0.000 0.968 21 N HN 0.505 nan 8.380 nan 0.000 0.547 22 G N -2.592 106.195 108.800 -0.020 0.000 2.176 22 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.253 22 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.253 22 G C 0.357 175.239 174.900 -0.030 0.000 0.979 22 G CA 0.602 45.689 45.100 -0.021 0.000 0.641 22 G HN 1.334 nan 8.290 nan 0.000 0.530 23 A N 0.607 123.405 122.820 -0.036 0.000 2.546 23 A HA 0.567 4.887 4.320 -0.000 0.000 0.243 23 A C 1.463 179.004 177.584 -0.071 0.000 1.063 23 A CA 1.827 53.833 52.037 -0.052 0.000 0.757 23 A CB 0.168 19.137 19.000 -0.053 0.000 0.991 23 A HN 1.593 nan 8.150 nan 0.000 0.503 24 T N 0.349 114.852 114.554 -0.086 0.000 3.040 24 T HA 0.426 4.776 4.350 -0.000 0.000 0.266 24 T C 0.050 174.640 174.700 -0.184 0.000 1.005 24 T CA 0.047 62.081 62.100 -0.109 0.000 0.906 24 T CB -0.461 68.364 68.868 -0.071 0.000 1.082 24 T HN 0.574 nan 8.240 nan 0.000 0.531 25 L N 1.347 122.457 121.223 -0.188 0.000 2.408 25 L HA 0.870 5.210 4.340 -0.000 0.000 0.268 25 L C -1.512 175.210 176.870 -0.246 0.000 0.986 25 L CA -0.971 53.726 54.840 -0.238 0.000 0.820 25 L CB 1.917 43.892 42.059 -0.140 0.000 1.303 25 L HN 0.184 nan 8.230 nan 0.000 0.411 26 A N 5.526 128.142 122.820 -0.341 0.000 2.386 26 A HA 0.746 5.066 4.320 -0.000 0.000 0.311 26 A C -1.093 176.438 177.584 -0.088 0.000 1.068 26 A CA -0.553 51.361 52.037 -0.206 0.000 0.743 26 A CB 1.229 20.086 19.000 -0.238 0.000 1.258 26 A HN 0.668 nan 8.150 nan 0.000 0.429 27 I N 2.803 123.360 120.570 -0.021 0.000 2.321 27 I HA 0.351 4.521 4.170 -0.000 0.000 0.291 27 I C -0.466 175.683 176.117 0.055 0.000 0.998 27 I CA -0.334 60.976 61.300 0.017 0.000 1.227 27 I CB 1.279 39.282 38.000 0.005 0.000 1.368 27 I HN 0.610 nan 8.210 nan 0.000 0.466 28 I N 5.963 126.582 120.570 0.082 0.000 2.555 28 I HA 0.510 4.680 4.170 -0.000 0.000 0.275 28 I C -2.662 173.498 176.117 0.072 0.000 1.082 28 I CA -1.942 59.418 61.300 0.101 0.000 1.167 28 I CB 0.821 38.914 38.000 0.154 0.000 1.312 28 I HN 0.209 nan 8.210 nan 0.000 0.493 29 P HA 0.223 nan 4.420 nan 0.000 0.277 29 P C 0.756 178.083 177.300 0.045 0.000 1.271 29 P CA -0.088 63.035 63.100 0.038 0.000 0.795 29 P CB 1.444 33.157 31.700 0.022 0.000 1.101 30 G N -0.770 108.047 108.800 0.029 0.000 2.459 30 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.213 30 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.213 30 G C 0.235 175.143 174.900 0.014 0.000 1.155 30 G CA 0.428 45.543 45.100 0.024 0.000 0.811 30 G HN 0.514 nan 8.290 nan 0.000 0.534 31 D N 0.181 120.585 120.400 0.007 0.000 2.274 31 D HA 0.317 4.957 4.640 -0.000 0.000 0.239 31 D C -1.510 174.797 176.300 0.010 0.000 1.104 31 D CA -2.513 51.485 54.000 -0.003 0.000 0.840 31 D CB 2.060 42.853 40.800 -0.012 0.000 1.100 31 D HN -0.096 nan 8.370 nan 0.000 0.477 32 P HA -0.134 nan 4.420 nan 0.000 0.218 32 P C 0.787 178.105 177.300 0.030 0.000 1.146 32 P CA 1.162 64.288 63.100 0.044 0.000 0.813 32 P CB 0.186 31.912 31.700 0.042 0.000 0.778 33 A N -0.337 122.486 122.820 0.006 0.000 2.168 33 A HA -0.090 4.230 4.320 -0.000 0.000 0.215 33 A C 1.604 179.171 177.584 -0.027 0.000 1.152 33 A CA 0.890 52.922 52.037 -0.008 0.000 0.716 33 A CB -0.469 18.524 19.000 -0.012 0.000 0.794 33 A HN 0.077 nan 8.150 nan 0.000 0.465 34 R N -0.585 119.900 120.500 -0.026 0.000 2.507 34 R HA 0.279 4.619 4.340 -0.000 0.000 0.298 34 R C 0.916 177.181 176.300 -0.057 0.000 0.999 34 R CA 0.220 56.296 56.100 -0.040 0.000 1.082 34 R CB -0.958 29.326 30.300 -0.025 0.000 1.246 34 R HN 0.329 nan 8.270 nan 0.000 0.553 35 V N 1.044 120.917 119.914 -0.068 0.000 2.446 35 V HA -0.146 3.974 4.120 -0.000 0.000 0.244 35 V C 2.217 178.132 176.094 -0.298 0.000 1.039 35 V CA 1.478 63.716 62.300 -0.104 0.000 1.045 35 V CB -0.189 31.630 31.823 -0.006 0.000 0.681 35 V HN 0.241 nan 8.190 nan 0.000 0.459 36 Q N -0.007 119.543 119.800 -0.416 0.000 2.084 36 Q HA -0.224 4.116 4.340 -0.000 0.000 0.202 36 Q C 2.299 178.121 176.000 -0.298 0.000 0.978 36 Q CA 1.582 57.029 55.803 -0.594 0.000 0.844 36 Q CB -0.210 28.284 28.738 -0.407 0.000 0.898 36 Q HN 0.571 nan 8.270 nan 0.000 0.426 37 K N 0.413 120.709 120.400 -0.174 0.000 2.063 37 K HA -0.138 4.182 4.320 -0.000 0.000 0.208 37 K C 2.013 178.557 176.600 -0.093 0.000 1.048 37 K CA 1.157 57.381 56.287 -0.106 0.000 0.928 37 K CB -0.117 32.339 32.500 -0.073 0.000 0.713 37 K HN 0.209 nan 8.250 nan 0.000 0.442 38 I N 0.853 121.365 120.570 -0.098 0.000 2.202 38 I HA -0.240 3.930 4.170 -0.000 0.000 0.242 38 I C 2.455 178.533 176.117 -0.064 0.000 1.091 38 I CA 1.029 62.289 61.300 -0.066 0.000 1.368 38 I CB -0.348 37.622 38.000 -0.051 0.000 1.058 38 I HN 0.131 nan 8.210 nan 0.000 0.410 39 A N 0.219 122.979 122.820 -0.101 0.000 2.019 39 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 39 A C 2.027 179.595 177.584 -0.027 0.000 1.164 39 A CA 1.393 53.399 52.037 -0.052 0.000 0.644 39 A CB -0.539 18.425 19.000 -0.060 0.000 0.805 39 A HN 0.472 nan 8.150 nan 0.000 0.449 40 E N -0.494 119.673 120.200 -0.055 0.000 2.502 40 E HA 0.144 4.494 4.350 -0.000 0.000 0.194 40 E C 0.108 176.698 176.600 -0.018 0.000 1.062 40 E CA -0.297 56.087 56.400 -0.027 0.000 0.867 40 E CB -0.050 29.627 29.700 -0.039 0.000 0.888 40 E HN 0.590 nan 8.360 nan 0.000 0.510 44 N N 0.128 118.848 118.700 0.033 0.000 2.725 44 N HA -0.102 4.638 4.740 -0.000 0.000 0.251 44 N C -2.491 173.057 175.510 0.063 0.000 1.031 44 N CA 0.425 53.499 53.050 0.040 0.000 0.720 44 N CB -1.143 37.361 38.487 0.027 0.000 0.930 44 N HN 0.303 nan 8.380 nan 0.000 0.543 45 P HA 0.179 nan 4.420 nan 0.000 0.271 45 P C -0.181 177.230 177.300 0.185 0.000 1.220 45 P CA 0.011 63.209 63.100 0.165 0.000 0.768 45 P CB 1.102 32.913 31.700 0.185 0.000 0.848 46 V N 5.070 125.075 119.914 0.151 0.000 2.531 46 V HA 0.255 4.375 4.120 -0.000 0.000 0.301 46 V C 0.003 175.967 176.094 -0.216 0.000 1.034 46 V CA -0.872 61.446 62.300 0.029 0.000 0.865 46 V CB 1.498 33.316 31.823 -0.008 0.000 0.995 46 V HN 0.461 nan 8.190 nan 0.000 0.424 47 F N 4.634 124.222 119.950 -0.604 0.000 2.538 47 F HA 0.313 4.840 4.527 0.000 0.000 0.371 47 F C 0.752 176.262 175.800 -0.483 0.000 1.087 47 F CA 0.265 57.625 58.000 -1.066 0.000 1.250 47 F CB 0.535 39.083 39.000 -0.754 0.000 1.110 47 F HN 0.435 nan 8.300 nan 0.000 0.570 48 L N 4.597 125.139 121.223 -1.134 0.000 2.347 48 L HA 0.485 4.825 4.340 -0.000 0.000 0.196 48 L C 0.635 176.930 176.870 -0.958 0.000 1.072 48 L CA 0.433 54.825 54.840 -0.745 0.000 0.817 48 L CB -0.426 41.392 42.059 -0.402 0.000 1.029 48 L HN 0.743 nan 8.230 nan 0.000 0.478 49 A N -1.097 120.981 122.820 -1.236 0.000 2.601 49 A HA 0.712 5.032 4.320 -0.000 0.000 0.291 49 A C -1.226 176.082 177.584 -0.459 0.000 1.075 49 A CA -0.320 51.280 52.037 -0.728 0.000 0.671 49 A CB 1.683 20.559 19.000 -0.207 0.000 1.277 49 A HN -0.083 nan 8.150 nan 0.000 0.417 50 S N 0.961 116.519 115.700 -0.237 0.000 2.689 50 S HA 0.676 5.146 4.470 -0.000 0.000 0.274 50 S C -1.658 172.711 174.600 -0.386 0.000 1.176 50 S CA -0.470 57.691 58.200 -0.065 0.000 1.014 50 S CB 0.786 64.129 63.200 0.239 0.000 1.071 50 S HN 0.643 nan 8.310 nan 0.000 0.478 51 H N 2.804 121.962 119.070 0.146 0.000 2.966 51 H HA 0.484 5.040 4.556 0.000 0.000 0.347 51 H C 0.336 175.731 175.328 0.111 0.000 1.048 51 H CA -0.661 55.457 56.048 0.117 0.000 1.295 51 H CB 1.163 30.993 29.762 0.115 0.000 1.744 51 H HN 0.589 nan 8.280 nan 0.000 0.513 52 R N 0.852 121.434 120.500 0.138 0.000 3.910 52 R HA -0.215 4.125 4.340 -0.000 0.000 0.415 52 R C 1.068 177.310 176.300 -0.097 0.000 0.241 52 R CA 1.580 57.681 56.100 0.001 0.000 1.327 52 R CB -1.012 29.267 30.300 -0.035 0.000 1.012 52 R HN 0.843 nan 8.270 nan 0.000 0.557 53 E N 1.711 121.718 120.200 -0.321 0.000 2.476 53 E HA 0.011 4.361 4.350 -0.000 0.000 0.191 53 E C -0.233 176.201 176.600 -0.275 0.000 1.064 53 E CA 0.511 56.727 56.400 -0.308 0.000 0.866 53 E CB 0.005 29.494 29.700 -0.352 0.000 0.952 53 E HN 0.445 nan 8.360 nan 0.000 0.492 54 Y N 1.370 121.725 120.300 0.091 0.000 2.434 54 Y HA 0.334 4.884 4.550 -0.000 0.000 0.341 54 Y C 0.110 176.070 175.900 0.101 0.000 0.965 54 Y CA -0.721 57.437 58.100 0.096 0.000 1.205 54 Y CB 1.465 39.994 38.460 0.114 0.000 1.121 54 Y HN -0.253 nan 8.280 nan 0.000 0.507 55 T N 4.104 118.803 114.554 0.242 0.000 2.779 55 T HA 0.588 4.938 4.350 -0.000 0.000 0.280 55 T C -0.644 174.191 174.700 0.224 0.000 0.987 55 T CA -0.635 61.607 62.100 0.236 0.000 0.966 55 T CB 0.816 69.846 68.868 0.270 0.000 0.933 55 T HN 0.262 nan 8.240 nan 0.000 0.442 56 V N 4.634 124.614 119.914 0.110 0.000 2.444 56 V HA 0.519 4.639 4.120 -0.000 0.000 0.294 56 V C -1.079 175.010 176.094 -0.008 0.000 1.022 56 V CA -0.991 61.339 62.300 0.050 0.000 0.850 56 V CB 0.723 32.506 31.823 -0.066 0.000 0.992 56 V HN 0.830 nan 8.190 nan 0.000 0.426 57 Y N 2.912 123.186 120.300 -0.043 0.000 2.587 57 Y HA 0.723 5.273 4.550 -0.000 0.000 0.337 57 Y C 0.349 176.230 175.900 -0.031 0.000 1.065 57 Y CA -0.843 57.241 58.100 -0.027 0.000 1.126 57 Y CB 2.275 40.758 38.460 0.038 0.000 1.279 57 Y HN 0.510 nan 8.280 nan 0.000 0.489 58 R N 1.252 121.813 120.500 0.101 0.000 2.740 58 R HA 0.898 5.238 4.340 -0.000 0.000 0.282 58 R C -1.548 174.806 176.300 0.090 0.000 0.969 58 R CA -0.457 55.676 56.100 0.055 0.000 0.918 58 R CB 1.702 31.999 30.300 -0.004 0.000 1.175 58 R HN 0.822 nan 8.270 nan 0.000 0.464 59 A N 2.475 125.330 122.820 0.059 0.000 2.535 59 A HA 0.553 4.873 4.320 -0.000 0.000 0.296 59 A C -1.633 175.965 177.584 0.024 0.000 1.248 59 A CA -0.758 51.312 52.037 0.053 0.000 0.686 59 A CB 1.651 20.687 19.000 0.060 0.000 1.315 59 A HN 0.705 nan 8.150 nan 0.000 0.460 60 E N -0.713 119.498 120.200 0.019 0.000 2.234 60 E HA 0.551 4.901 4.350 -0.000 0.000 0.266 60 E C -1.966 174.635 176.600 0.003 0.000 0.877 60 E CA -0.568 55.837 56.400 0.007 0.000 0.758 60 E CB 2.539 32.243 29.700 0.007 0.000 1.170 60 E HN 0.379 nan 8.360 nan 0.000 0.415 61 L N 3.583 124.804 121.223 -0.004 0.000 2.372 61 L HA 0.358 4.698 4.340 -0.000 0.000 0.273 61 L C -1.014 175.851 176.870 -0.008 0.000 0.989 61 L CA -0.132 54.705 54.840 -0.006 0.000 0.841 61 L CB 0.980 43.033 42.059 -0.011 0.000 1.225 61 L HN 0.505 nan 8.230 nan 0.000 0.414 62 D N 4.337 124.734 120.400 -0.006 0.000 2.772 62 D HA -0.191 4.449 4.640 -0.000 0.000 0.233 62 D C 1.086 177.383 176.300 -0.006 0.000 1.143 62 D CA 1.625 55.621 54.000 -0.006 0.000 0.700 62 D CB -1.121 39.674 40.800 -0.008 0.000 1.076 62 D HN 1.211 nan 8.370 nan 0.000 0.430 63 G N -0.703 108.094 108.800 -0.005 0.000 2.157 63 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.248 63 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.248 63 G C 0.082 174.978 174.900 -0.007 0.000 0.979 63 G CA 0.423 45.520 45.100 -0.004 0.000 0.650 63 G HN 0.488 nan 8.290 nan 0.000 0.529 64 Q N 0.325 120.120 119.800 -0.009 0.000 2.353 64 Q HA 0.587 4.927 4.340 -0.000 0.000 0.268 64 Q C -0.337 175.655 176.000 -0.014 0.000 1.045 64 Q CA -0.537 55.258 55.803 -0.013 0.000 0.811 64 Q CB 1.887 30.615 28.738 -0.017 0.000 1.305 64 Q HN 0.202 nan 8.270 nan 0.000 0.447 65 S N 1.266 116.956 115.700 -0.016 0.000 2.549 65 S HA 0.289 4.759 4.470 -0.000 0.000 0.283 65 S C -0.255 174.329 174.600 -0.026 0.000 1.320 65 S CA -0.354 57.836 58.200 -0.017 0.000 1.058 65 S CB 0.543 63.732 63.200 -0.019 0.000 0.882 65 S HN 0.325 nan 8.310 nan 0.000 0.498 66 V N 3.733 123.635 119.914 -0.020 0.000 2.789 66 V HA 0.452 4.572 4.120 -0.000 0.000 0.311 66 V C -0.296 175.788 176.094 -0.017 0.000 1.073 66 V CA -0.751 61.531 62.300 -0.030 0.000 0.921 66 V CB 2.220 34.029 31.823 -0.023 0.000 1.009 66 V HN 0.638 nan 8.190 nan 0.000 0.426 67 V N 4.005 123.899 119.914 -0.033 0.000 2.612 67 V HA 0.592 4.712 4.120 -0.000 0.000 0.301 67 V C -0.431 175.670 176.094 0.013 0.000 1.046 67 V CA -0.506 61.791 62.300 -0.006 0.000 0.946 67 V CB 2.067 33.875 31.823 -0.026 0.000 1.003 67 V HN 0.612 nan 8.190 nan 0.000 0.459 68 V N 3.180 123.130 119.914 0.060 0.000 2.483 68 V HA 0.483 4.603 4.120 -0.000 0.000 0.297 68 V C -0.514 175.642 176.094 0.103 0.000 1.027 68 V CA -0.448 61.892 62.300 0.067 0.000 0.855 68 V CB 1.538 33.394 31.823 0.055 0.000 0.995 68 V HN 0.997 nan 8.190 nan 0.000 0.424 69 C N 5.198 124.558 119.300 0.100 0.000 2.481 69 C HA 0.737 5.197 4.460 -0.000 0.000 0.324 69 C C 0.590 175.666 174.990 0.144 0.000 1.170 69 C CA -0.336 58.760 59.018 0.130 0.000 1.361 69 C CB 1.026 28.836 27.740 0.117 0.000 1.977 69 C HN 1.043 nan 8.230 nan 0.000 0.459 70 S N 3.322 119.122 115.700 0.167 0.000 2.603 70 S HA 0.499 4.969 4.470 -0.000 0.000 0.268 70 S C 0.783 175.520 174.600 0.230 0.000 1.317 70 S CA 0.379 58.669 58.200 0.150 0.000 1.012 70 S CB 1.290 64.556 63.200 0.110 0.000 0.926 70 S HN 1.105 nan 8.310 nan 0.000 0.539 71 T N -2.807 111.846 114.554 0.166 0.000 3.004 71 T HA 0.546 4.896 4.350 -0.000 0.000 0.266 71 T C 1.105 175.867 174.700 0.104 0.000 0.986 71 T CA 0.350 62.578 62.100 0.213 0.000 0.902 71 T CB -0.709 68.236 68.868 0.129 0.000 1.118 71 T HN 1.890 nan 8.240 nan 0.000 0.522 72 G N 1.997 110.797 108.800 0.001 0.000 2.752 72 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.234 72 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.234 72 G C -0.504 174.382 174.900 -0.024 0.000 1.367 72 G CA -0.342 44.721 45.100 -0.062 0.000 0.879 72 G HN 0.674 nan 8.290 nan 0.000 0.563 73 I N 2.160 122.708 120.570 -0.037 0.000 2.365 73 I HA 0.537 4.707 4.170 -0.000 0.000 0.291 73 I C 1.073 177.185 176.117 -0.009 0.000 1.004 73 I CA 0.725 62.012 61.300 -0.022 0.000 1.311 73 I CB 0.536 38.514 38.000 -0.036 0.000 1.401 73 I HN 1.986 nan 8.210 nan 0.000 0.491 74 G N 3.918 112.720 108.800 0.003 0.000 2.663 74 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.686 74 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.686 74 G C 0.579 175.485 174.900 0.009 0.000 1.246 74 G CA -0.459 44.645 45.100 0.007 0.000 0.795 74 G HN 0.937 nan 8.290 nan 0.000 0.627 75 G N 0.439 109.244 108.800 0.008 0.000 2.469 75 G HA2 0.005 3.965 3.960 -0.000 0.000 0.219 75 G HA3 0.005 3.965 3.960 -0.000 0.000 0.219 75 G C 0.126 175.030 174.900 0.006 0.000 1.150 75 G CA 2.274 47.378 45.100 0.006 0.000 0.763 75 G HN 0.701 nan 8.290 nan 0.000 0.561 76 P HA -0.082 nan 4.420 nan 0.000 0.215 76 P C 2.463 179.774 177.300 0.018 0.000 1.157 76 P CA 2.275 65.367 63.100 -0.014 0.000 0.863 76 P CB -0.233 31.452 31.700 -0.025 0.000 0.787 77 S N -1.819 113.902 115.700 0.036 0.000 2.402 77 S HA -0.118 4.352 4.470 -0.000 0.000 0.229 77 S C 1.907 176.602 174.600 0.158 0.000 1.021 77 S CA 1.805 60.066 58.200 0.102 0.000 0.974 77 S CB -1.979 61.240 63.200 0.032 0.000 0.800 77 S HN 0.086 nan 8.310 nan 0.000 0.484 78 T N 2.832 117.432 114.554 0.077 0.000 2.821 78 T HA -0.067 4.283 4.350 -0.000 0.000 0.267 78 T C 2.305 176.994 174.700 -0.018 0.000 1.046 78 T CA 1.590 63.718 62.100 0.046 0.000 1.139 78 T CB -0.625 68.245 68.868 0.004 0.000 0.871 78 T HN 0.785 nan 8.240 nan 0.000 0.454 79 S N 1.217 116.908 115.700 -0.014 0.000 2.423 79 S HA -0.004 4.466 4.470 -0.000 0.000 0.231 79 S C 2.045 176.627 174.600 -0.029 0.000 1.014 79 S CA 0.605 58.791 58.200 -0.024 0.000 0.965 79 S CB -0.712 62.565 63.200 0.127 0.000 0.785 79 S HN 0.489 nan 8.310 nan 0.000 0.495 80 I N 2.071 122.613 120.570 -0.046 0.000 2.202 80 I HA -0.087 4.083 4.170 -0.000 0.000 0.242 80 I C 3.090 179.080 176.117 -0.212 0.000 1.091 80 I CA 1.114 62.330 61.300 -0.141 0.000 1.368 80 I CB -0.634 37.199 38.000 -0.279 0.000 1.058 80 I HN 0.428 nan 8.210 nan 0.000 0.410 81 A N 0.293 122.966 122.820 -0.246 0.000 1.902 81 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 81 A C 2.425 179.944 177.584 -0.109 0.000 1.181 81 A CA 1.694 53.575 52.037 -0.260 0.000 0.623 81 A CB -0.934 17.997 19.000 -0.115 0.000 0.818 81 A HN 0.237 nan 8.150 nan 0.000 0.443 82 V N 0.172 119.994 119.914 -0.154 0.000 2.307 82 V HA -0.232 3.888 4.120 -0.000 0.000 0.245 82 V C 2.640 178.621 176.094 -0.190 0.000 1.045 82 V CA 2.437 64.550 62.300 -0.311 0.000 1.024 82 V CB -0.667 30.810 31.823 -0.576 0.000 0.651 82 V HN 0.784 nan 8.190 nan 0.000 0.449 83 E N 0.880 121.004 120.200 -0.127 0.000 2.051 83 E HA -0.245 4.105 4.350 -0.000 0.000 0.192 83 E C 2.062 178.667 176.600 0.009 0.000 0.991 83 E CA 1.961 58.337 56.400 -0.039 0.000 0.799 83 E CB -0.303 29.407 29.700 0.016 0.000 0.748 83 E HN 0.670 nan 8.360 nan 0.000 0.449 84 E N -0.125 120.072 120.200 -0.005 0.000 2.107 84 E HA -0.094 4.256 4.350 -0.000 0.000 0.191 84 E C 2.243 178.868 176.600 0.043 0.000 0.982 84 E CA 0.955 57.366 56.400 0.018 0.000 0.809 84 E CB -0.101 29.595 29.700 -0.007 0.000 0.756 84 E HN 0.321 nan 8.360 nan 0.000 0.459 85 L N 0.602 121.873 121.223 0.079 0.000 2.056 85 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 85 L C 2.612 179.586 176.870 0.172 0.000 1.078 85 L CA 0.950 55.876 54.840 0.143 0.000 0.749 85 L CB -0.477 41.749 42.059 0.279 0.000 0.901 85 L HN 0.131 nan 8.230 nan 0.000 0.433 86 A N -0.309 122.648 122.820 0.228 0.000 1.940 86 A HA -0.252 4.068 4.320 -0.000 0.000 0.219 86 A C 2.203 179.844 177.584 0.096 0.000 1.176 86 A CA 1.526 53.678 52.037 0.192 0.000 0.631 86 A CB -0.488 18.599 19.000 0.146 0.000 0.814 86 A HN 0.504 nan 8.150 nan 0.000 0.446 87 Q N -0.627 119.215 119.800 0.070 0.000 2.291 87 Q HA -0.039 4.301 4.340 -0.000 0.000 0.206 87 Q C 1.264 177.287 176.000 0.037 0.000 0.976 87 Q CA 1.010 56.841 55.803 0.047 0.000 0.875 87 Q CB -0.253 28.510 28.738 0.042 0.000 0.927 87 Q HN 0.681 nan 8.270 nan 0.000 0.450 88 L N -1.260 119.987 121.223 0.038 0.000 2.628 88 L HA 0.255 4.595 4.340 -0.000 0.000 0.229 88 L C 1.020 177.897 176.870 0.011 0.000 1.137 88 L CA 0.341 55.193 54.840 0.020 0.000 0.909 88 L CB 0.368 42.435 42.059 0.012 0.000 1.137 88 L HN 0.364 nan 8.230 nan 0.000 0.470 89 G N -0.254 108.558 108.800 0.021 0.000 2.201 89 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.212 89 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.212 89 G C 0.253 175.144 174.900 -0.016 0.000 0.994 89 G CA -0.188 44.916 45.100 0.006 0.000 0.644 89 G HN 0.041 nan 8.290 nan 0.000 0.508 90 V N 1.691 121.588 119.914 -0.030 0.000 2.655 90 V HA 0.412 4.532 4.120 -0.000 0.000 0.300 90 V C 1.415 177.446 176.094 -0.105 0.000 1.044 90 V CA 0.353 62.557 62.300 -0.161 0.000 1.095 90 V CB 1.370 33.004 31.823 -0.315 0.000 0.952 90 V HN 0.342 nan 8.190 nan 0.000 0.485 91 R N 1.557 121.944 120.500 -0.188 0.000 2.517 91 R HA 0.226 4.566 4.340 -0.000 0.000 0.265 91 R C 0.043 176.332 176.300 -0.019 0.000 0.921 91 R CA 0.102 56.199 56.100 -0.006 0.000 1.054 91 R CB 0.964 31.265 30.300 0.003 0.000 1.340 91 R HN 0.676 nan 8.270 nan 0.000 0.551 92 T N 1.138 115.506 114.554 -0.309 0.000 2.879 92 T HA 0.602 4.952 4.350 -0.000 0.000 0.290 92 T C -1.146 173.298 174.700 -0.428 0.000 0.993 92 T CA -0.276 61.719 62.100 -0.175 0.000 0.975 92 T CB 1.340 70.140 68.868 -0.113 0.000 0.981 92 T HN -0.167 nan 8.240 nan 0.000 0.439 93 F N 2.785 122.727 119.950 -0.014 0.000 2.499 93 F HA 0.570 5.097 4.527 0.000 0.000 0.333 93 F C -0.773 175.019 175.800 -0.014 0.000 1.138 93 F CA -1.042 56.949 58.000 -0.016 0.000 0.945 93 F CB 1.363 40.348 39.000 -0.025 0.000 1.181 93 F HN 0.222 nan 8.300 nan 0.000 0.435 94 L N 4.011 125.297 121.223 0.105 0.000 2.295 94 L HA 0.494 4.834 4.340 -0.000 0.000 0.281 94 L C -0.075 176.835 176.870 0.067 0.000 1.018 94 L CA -0.616 54.262 54.840 0.062 0.000 0.841 94 L CB 1.231 43.300 42.059 0.017 0.000 1.218 94 L HN 0.445 nan 8.230 nan 0.000 0.424 95 R N 2.869 123.407 120.500 0.063 0.000 2.265 95 R HA 0.664 5.004 4.340 -0.000 0.000 0.314 95 R C -1.232 175.085 176.300 0.028 0.000 1.053 95 R CA -0.209 55.921 56.100 0.049 0.000 0.931 95 R CB 1.245 31.569 30.300 0.039 0.000 1.024 95 R HN 0.387 nan 8.270 nan 0.000 0.457 96 V N 4.457 124.385 119.914 0.024 0.000 2.680 96 V HA 0.966 5.086 4.120 -0.000 0.000 0.309 96 V C -0.339 175.762 176.094 0.012 0.000 1.052 96 V CA 0.218 62.526 62.300 0.013 0.000 0.908 96 V CB 1.660 33.487 31.823 0.006 0.000 1.001 96 V HN 0.974 nan 8.190 nan 0.000 0.431 97 G N 3.243 112.048 108.800 0.009 0.000 2.619 97 G HA2 0.695 4.655 3.960 -0.000 0.000 0.305 97 G HA3 0.695 4.655 3.960 -0.000 0.000 0.305 97 G C -0.682 174.223 174.900 0.007 0.000 1.330 97 G CA 0.098 45.204 45.100 0.009 0.000 0.789 97 G HN 1.083 nan 8.290 nan 0.000 0.487 98 T N -2.831 111.729 114.554 0.010 0.000 2.942 98 T HA 0.822 5.172 4.350 -0.000 0.000 0.289 98 T C -0.294 174.420 174.700 0.022 0.000 1.044 98 T CA -0.415 61.692 62.100 0.012 0.000 1.023 98 T CB 2.137 71.010 68.868 0.009 0.000 1.123 98 T HN 1.156 nan 8.240 nan 0.000 0.512 99 T N -1.139 113.429 114.554 0.024 0.000 2.739 99 T HA 0.668 5.018 4.350 -0.000 0.000 0.303 99 T C -1.077 173.641 174.700 0.031 0.000 1.389 99 T CA -0.354 61.765 62.100 0.033 0.000 1.001 99 T CB 1.290 70.169 68.868 0.020 0.000 1.436 99 T HN 1.216 nan 8.240 nan 0.000 0.500 100 G N 1.099 109.923 108.800 0.040 0.000 2.502 100 G HA2 0.675 4.635 3.960 -0.000 0.000 0.311 100 G HA3 0.675 4.635 3.960 -0.000 0.000 0.311 100 G C -0.062 174.844 174.900 0.010 0.000 1.270 100 G CA -0.074 45.045 45.100 0.032 0.000 0.948 100 G HN 0.951 nan 8.290 nan 0.000 0.487 101 A N 2.074 124.877 122.820 -0.029 0.000 2.366 101 A HA 0.585 4.905 4.320 -0.000 0.000 0.249 101 A C 1.102 178.652 177.584 -0.057 0.000 1.084 101 A CA -0.244 51.744 52.037 -0.081 0.000 0.794 101 A CB 0.279 19.198 19.000 -0.135 0.000 1.034 101 A HN 1.349 nan 8.150 nan 0.000 0.491 102 I N -2.870 117.646 120.570 -0.089 0.000 4.338 102 I HA 0.252 4.422 4.170 -0.000 0.000 0.329 102 I C -0.251 175.836 176.117 -0.048 0.000 1.378 102 I CA -0.320 60.954 61.300 -0.044 0.000 1.170 102 I CB 0.217 38.189 38.000 -0.046 0.000 1.206 102 I HN 0.329 nan 8.210 nan 0.000 0.432 103 Q N 2.024 121.759 119.800 -0.107 0.000 2.256 103 Q HA 0.398 4.738 4.340 -0.000 0.000 0.257 103 Q C -1.974 173.961 176.000 -0.107 0.000 0.936 103 Q CA -1.935 53.817 55.803 -0.086 0.000 0.903 103 Q CB 1.887 30.545 28.738 -0.135 0.000 1.263 103 Q HN -0.034 nan 8.270 nan 0.000 0.440 104 P HA -0.168 nan 4.420 nan 0.000 0.218 104 P C 0.897 178.205 177.300 0.014 0.000 1.148 104 P CA 1.407 64.514 63.100 0.012 0.000 0.822 104 P CB 0.077 31.810 31.700 0.055 0.000 0.784 105 H N -1.861 117.192 119.070 -0.028 0.000 2.551 105 H HA 0.114 4.670 4.556 -0.000 0.000 0.266 105 H C -0.130 175.187 175.328 -0.018 0.000 0.977 105 H CA 0.272 56.317 56.048 -0.005 0.000 1.163 105 H CB -0.570 29.203 29.762 0.017 0.000 1.381 105 H HN -0.073 nan 8.280 nan 0.000 0.581 106 V N 3.588 123.210 119.914 -0.488 0.000 2.333 106 V HA 0.120 4.240 4.120 -0.000 0.000 0.274 106 V C -0.103 175.897 176.094 -0.157 0.000 1.028 106 V CA -0.812 61.204 62.300 -0.474 0.000 0.851 106 V CB 1.033 32.429 31.823 -0.712 0.000 1.000 106 V HN 0.349 nan 8.190 nan 0.000 0.456 107 N N 2.776 121.469 118.700 -0.013 0.000 2.482 107 N HA 0.446 5.186 4.740 -0.000 0.000 0.279 107 N C -0.248 175.271 175.510 0.014 0.000 1.182 107 N CA -0.526 52.531 53.050 0.011 0.000 0.969 107 N CB 1.954 40.467 38.487 0.042 0.000 1.201 107 N HN 0.331 nan 8.380 nan 0.000 0.523 108 V N 0.680 120.601 119.914 0.011 0.000 2.673 108 V HA 0.222 4.342 4.120 -0.000 0.000 0.303 108 V C 1.517 177.621 176.094 0.017 0.000 1.046 108 V CA 1.317 63.624 62.300 0.012 0.000 1.126 108 V CB 0.264 32.095 31.823 0.012 0.000 0.934 108 V HN 1.030 nan 8.190 nan 0.000 0.487 109 G N 3.541 112.349 108.800 0.014 0.000 2.199 109 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.254 109 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.254 109 G C 0.041 174.953 174.900 0.021 0.000 0.982 109 G CA 0.215 45.321 45.100 0.011 0.000 0.632 109 G HN 0.693 nan 8.290 nan 0.000 0.529 113 V N 4.334 124.260 119.914 0.021 0.000 2.370 113 V HA 0.354 4.474 4.120 -0.000 0.000 0.283 113 V C 0.371 176.465 176.094 -0.001 0.000 1.023 113 V CA -0.379 61.921 62.300 -0.002 0.000 0.857 113 V CB 1.708 33.519 31.823 -0.020 0.000 0.985 113 V HN 0.718 nan 8.190 nan 0.000 0.443 114 T N 3.629 118.179 114.554 -0.007 0.000 2.814 114 T HA 0.152 4.502 4.350 -0.000 0.000 0.297 114 T C 1.262 175.958 174.700 -0.007 0.000 0.956 114 T CA 0.344 62.437 62.100 -0.011 0.000 1.123 114 T CB 0.867 69.725 68.868 -0.015 0.000 0.902 114 T HN 0.974 nan 8.240 nan 0.000 0.528 115 T N 0.106 114.659 114.554 -0.002 0.000 3.060 115 T HA 0.474 4.824 4.350 -0.000 0.000 0.249 115 T C 0.829 175.535 174.700 0.011 0.000 1.079 115 T CA 0.019 62.127 62.100 0.012 0.000 1.013 115 T CB 0.298 69.180 68.868 0.023 0.000 0.975 115 T HN 0.826 nan 8.240 nan 0.000 0.518 116 G N -0.261 108.535 108.800 -0.006 0.000 2.404 116 G HA2 0.464 4.424 3.960 -0.000 0.000 0.298 116 G HA3 0.464 4.424 3.960 -0.000 0.000 0.298 116 G C -1.563 173.315 174.900 -0.038 0.000 1.577 116 G CA -0.793 44.300 45.100 -0.012 0.000 0.847 116 G HN 0.164 nan 8.290 nan 0.000 0.598 117 S N -0.658 115.019 115.700 -0.038 0.000 2.513 117 S HA 0.637 5.107 4.470 -0.000 0.000 0.299 117 S C 0.215 174.757 174.600 -0.096 0.000 1.087 117 S CA -0.629 57.529 58.200 -0.070 0.000 1.012 117 S CB 1.892 65.067 63.200 -0.041 0.000 1.044 117 S HN 0.821 nan 8.310 nan 0.000 0.485 118 V N 3.614 123.414 119.914 -0.189 0.000 2.479 118 V HA 0.177 4.297 4.120 -0.000 0.000 0.281 118 V C 0.629 176.648 176.094 -0.126 0.000 1.031 118 V CA -0.024 62.129 62.300 -0.246 0.000 1.038 118 V CB -0.052 31.407 31.823 -0.607 0.000 0.981 118 V HN 0.710 nan 8.190 nan 0.000 0.478 119 R N 5.378 125.856 120.500 -0.037 0.000 3.266 119 R HA 0.316 4.656 4.340 -0.000 0.000 0.224 119 R C -0.011 176.339 176.300 0.083 0.000 1.525 119 R CA -0.131 55.989 56.100 0.034 0.000 1.364 119 R CB -0.016 30.325 30.300 0.068 0.000 1.276 119 R HN 0.670 nan 8.270 nan 0.000 0.660 120 L N 1.884 123.166 121.223 0.098 0.000 2.851 120 L HA 0.125 4.465 4.340 -0.000 0.000 0.237 120 L C 0.325 177.298 176.870 0.172 0.000 1.257 120 L CA -0.277 54.694 54.840 0.218 0.000 1.061 120 L CB -0.749 41.495 42.059 0.309 0.000 1.372 120 L HN 0.483 nan 8.230 nan 0.000 0.493 121 D N -1.228 119.246 120.400 0.123 0.000 2.616 121 D HA 0.334 4.974 4.640 -0.000 0.000 0.260 121 D C 0.776 177.143 176.300 0.112 0.000 1.158 121 D CA -0.263 53.796 54.000 0.098 0.000 1.085 121 D CB 1.684 42.526 40.800 0.068 0.000 1.222 121 D HN -0.074 nan 8.370 nan 0.000 0.626 122 G N -1.198 107.657 108.800 0.091 0.000 2.768 122 G HA2 0.237 4.197 3.960 -0.000 0.000 0.201 122 G HA3 0.237 4.197 3.960 -0.000 0.000 0.201 122 G C 1.351 176.318 174.900 0.113 0.000 1.089 122 G CA 0.625 45.792 45.100 0.112 0.000 0.787 122 G HN 0.616 nan 8.290 nan 0.000 0.547 123 A N 1.883 124.712 122.820 0.015 0.000 1.978 123 A HA -0.080 4.240 4.320 -0.000 0.000 0.220 123 A C 2.674 180.391 177.584 0.222 0.000 1.170 123 A CA 2.664 54.682 52.037 -0.030 0.000 0.636 123 A CB -0.770 18.228 19.000 -0.004 0.000 0.810 123 A HN 0.811 nan 8.150 nan 0.000 0.448 124 S N 0.082 115.907 115.700 0.209 0.000 2.400 124 S HA -0.118 4.352 4.470 -0.000 0.000 0.232 124 S C 1.699 176.455 174.600 0.260 0.000 1.025 124 S CA 1.507 59.856 58.200 0.248 0.000 0.993 124 S CB -0.723 62.563 63.200 0.144 0.000 0.808 124 S HN 0.470 nan 8.310 nan 0.000 0.478 125 L N 0.711 122.066 121.223 0.220 0.000 2.376 125 L HA 0.027 4.367 4.340 -0.000 0.000 0.219 125 L C 2.270 179.193 176.870 0.089 0.000 1.133 125 L CA 0.941 55.874 54.840 0.155 0.000 0.816 125 L CB -0.622 41.520 42.059 0.137 0.000 0.933 125 L HN 0.493 nan 8.230 nan 0.000 0.449 126 H N -1.710 117.288 119.070 -0.120 0.000 2.547 126 H HA 0.023 4.579 4.556 0.000 0.000 0.266 126 H C 1.190 176.111 175.328 -0.678 0.000 0.988 126 H CA 0.635 56.444 56.048 -0.399 0.000 1.147 126 H CB 0.436 29.892 29.762 -0.511 0.000 1.365 126 H HN 0.361 nan 8.280 nan 0.000 0.589 127 F N -0.431 119.531 119.950 0.021 0.000 2.640 127 F HA 0.435 4.962 4.527 0.000 0.000 0.285 127 F C 0.868 176.576 175.800 -0.154 0.000 1.031 127 F CA 0.002 57.959 58.000 -0.072 0.000 1.240 127 F CB 0.990 39.931 39.000 -0.098 0.000 1.011 127 F HN -0.033 nan 8.300 nan 0.000 0.656 128 A N 0.245 123.076 122.820 0.018 0.000 2.604 128 A HA 0.650 4.970 4.320 -0.000 0.000 0.295 128 A C -2.706 174.890 177.584 0.019 0.000 1.067 128 A CA -1.327 50.656 52.037 -0.091 0.000 0.683 128 A CB 0.524 19.274 19.000 -0.417 0.000 1.281 128 A HN -0.162 nan 8.150 nan 0.000 0.407 132 F N 4.880 124.849 119.950 0.032 0.000 2.484 132 F HA 0.335 4.862 4.527 -0.000 0.000 0.360 132 F C -2.018 173.799 175.800 0.027 0.000 1.101 132 F CA -2.083 55.936 58.000 0.031 0.000 1.251 132 F CB 0.709 39.733 39.000 0.039 0.000 1.132 132 F HN -0.215 nan 8.300 nan 0.000 0.570 133 P HA 0.194 nan 4.420 nan 0.000 0.281 133 P C -1.437 175.914 177.300 0.085 0.000 1.252 133 P CA -0.436 62.613 63.100 -0.085 0.000 0.778 133 P CB 1.247 32.820 31.700 -0.212 0.000 0.895 134 A N 3.871 126.753 122.820 0.104 0.000 2.805 134 A HA 0.367 4.687 4.320 -0.000 0.000 0.301 134 A C 0.002 177.622 177.584 0.060 0.000 1.557 134 A CA -0.356 51.749 52.037 0.113 0.000 1.254 134 A CB -0.610 18.433 19.000 0.071 0.000 1.114 134 A HN 0.478 nan 8.150 nan 0.000 0.553 135 V N 4.921 124.879 119.914 0.074 0.000 2.604 135 V HA 0.682 4.802 4.120 -0.000 0.000 0.305 135 V C -2.462 173.670 176.094 0.064 0.000 1.043 135 V CA -2.131 60.197 62.300 0.047 0.000 0.888 135 V CB 2.413 34.247 31.823 0.019 0.000 0.995 135 V HN 0.707 nan 8.190 nan 0.000 0.429 136 P HA 0.226 nan 4.420 nan 0.000 0.276 136 P C -0.935 176.414 177.300 0.083 0.000 1.252 136 P CA -0.183 62.950 63.100 0.054 0.000 0.802 136 P CB 0.586 32.304 31.700 0.029 0.000 1.035 137 D N -0.048 120.401 120.400 0.081 0.000 2.458 137 D HA -0.069 4.571 4.640 -0.000 0.000 0.243 137 D C 0.826 177.196 176.300 0.117 0.000 1.146 137 D CA -0.064 53.999 54.000 0.107 0.000 0.877 137 D CB 0.039 40.892 40.800 0.089 0.000 1.176 137 D HN 0.222 nan 8.370 nan 0.000 0.461 138 F N 3.058 123.018 119.950 0.016 0.000 2.134 138 F HA -0.143 4.384 4.527 0.000 0.000 0.299 138 F C 1.677 177.482 175.800 0.009 0.000 1.097 138 F CA 1.409 59.415 58.000 0.010 0.000 1.264 138 F CB 0.046 39.050 39.000 0.006 0.000 1.001 138 F HN 0.454 nan 8.300 nan 0.000 0.479 139 D N -0.018 120.435 120.400 0.088 0.000 2.097 139 D HA -0.167 4.473 4.640 -0.000 0.000 0.195 139 D C 2.564 178.820 176.300 -0.075 0.000 0.989 139 D CA 1.698 55.695 54.000 -0.005 0.000 0.827 139 D CB -0.757 40.077 40.800 0.055 0.000 0.966 139 D HN 0.223 nan 8.370 nan 0.000 0.456 140 V N 1.614 121.507 119.914 -0.036 0.000 2.332 140 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 140 V C 2.571 178.615 176.094 -0.084 0.000 1.055 140 V CA 1.881 64.158 62.300 -0.039 0.000 1.038 140 V CB -0.858 30.966 31.823 0.001 0.000 0.651 140 V HN 0.191 nan 8.190 nan 0.000 0.450 141 A N -0.309 122.436 122.820 -0.126 0.000 1.902 141 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 141 A C 2.400 179.849 177.584 -0.226 0.000 1.181 141 A CA 2.498 54.438 52.037 -0.162 0.000 0.623 141 A CB -0.985 17.902 19.000 -0.188 0.000 0.818 141 A HN 0.511 nan 8.150 nan 0.000 0.443 142 T N 0.597 114.944 114.554 -0.344 0.000 2.708 142 T HA 0.138 4.488 4.350 -0.000 0.000 0.266 142 T C 1.382 175.988 174.700 -0.157 0.000 1.037 142 T CA 0.997 62.912 62.100 -0.309 0.000 1.146 142 T CB -0.604 68.045 68.868 -0.365 0.000 0.865 142 T HN 0.680 nan 8.240 nan 0.000 0.435 146 A N 1.731 124.516 122.820 -0.058 0.000 1.858 146 A HA 0.025 4.345 4.320 -0.000 0.000 0.216 146 A C 2.316 179.878 177.584 -0.037 0.000 1.190 146 A CA 2.375 54.385 52.037 -0.045 0.000 0.617 146 A CB -0.950 18.024 19.000 -0.044 0.000 0.827 146 A HN 0.518 nan 8.150 nan 0.000 0.443 147 A N -0.311 122.487 122.820 -0.037 0.000 1.933 147 A HA 0.147 4.467 4.320 -0.000 0.000 0.218 147 A C 2.487 180.053 177.584 -0.029 0.000 1.175 147 A CA 2.177 54.196 52.037 -0.030 0.000 0.628 147 A CB -0.961 18.022 19.000 -0.028 0.000 0.814 147 A HN 1.068 nan 8.150 nan 0.000 0.444 148 A N -0.850 121.951 122.820 -0.032 0.000 1.898 148 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 148 A C 2.133 179.697 177.584 -0.034 0.000 1.181 148 A CA 1.607 53.626 52.037 -0.031 0.000 0.620 148 A CB -0.559 18.421 19.000 -0.032 0.000 0.819 148 A HN 0.633 nan 8.150 nan 0.000 0.442 149 Q N -0.500 119.278 119.800 -0.038 0.000 2.050 149 Q HA -0.220 4.120 4.340 -0.000 0.000 0.202 149 Q C 1.962 177.944 176.000 -0.030 0.000 0.980 149 Q CA 1.779 57.560 55.803 -0.038 0.000 0.840 149 Q CB -0.222 28.493 28.738 -0.038 0.000 0.898 149 Q HN 0.768 nan 8.270 nan 0.000 0.424 150 E N 0.243 120.427 120.200 -0.027 0.000 2.209 150 E HA -0.166 4.184 4.350 -0.000 0.000 0.196 150 E C 1.952 178.540 176.600 -0.020 0.000 0.993 150 E CA 1.251 57.638 56.400 -0.022 0.000 0.819 150 E CB -0.046 29.641 29.700 -0.021 0.000 0.745 150 E HN 0.279 nan 8.360 nan 0.000 0.477 151 S N -1.068 114.619 115.700 -0.022 0.000 2.561 151 S HA 0.085 4.555 4.470 -0.000 0.000 0.225 151 S C 1.630 176.218 174.600 -0.019 0.000 0.977 151 S CA 0.655 58.844 58.200 -0.020 0.000 0.926 151 S CB 0.348 63.536 63.200 -0.020 0.000 0.769 151 S HN 0.400 nan 8.310 nan 0.000 0.533 152 G N 0.604 109.391 108.800 -0.022 0.000 2.258 152 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.233 152 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.233 152 G C 0.371 175.256 174.900 -0.024 0.000 1.006 152 G CA -0.064 45.023 45.100 -0.021 0.000 0.620 152 G HN 1.339 nan 8.290 nan 0.000 0.511 153 A N 0.590 123.394 122.820 -0.026 0.000 2.466 153 A HA 0.579 4.899 4.320 -0.000 0.000 0.238 153 A C 0.879 178.433 177.584 -0.049 0.000 1.074 153 A CA 1.346 53.366 52.037 -0.029 0.000 0.774 153 A CB 0.098 19.084 19.000 -0.023 0.000 1.015 153 A HN 0.889 nan 8.150 nan 0.000 0.498 154 T N 1.418 115.937 114.554 -0.058 0.000 2.870 154 T HA 0.417 4.767 4.350 -0.000 0.000 0.300 154 T C -0.024 174.560 174.700 -0.193 0.000 0.989 154 T CA 0.009 62.036 62.100 -0.121 0.000 1.139 154 T CB 0.249 69.052 68.868 -0.109 0.000 0.920 154 T HN 0.463 nan 8.240 nan 0.000 0.537 155 V N 5.203 124.965 119.914 -0.254 0.000 2.495 155 V HA 0.416 4.536 4.120 -0.000 0.000 0.298 155 V C 0.025 175.911 176.094 -0.347 0.000 1.031 155 V CA -0.981 61.188 62.300 -0.217 0.000 0.871 155 V CB 1.285 33.044 31.823 -0.106 0.000 0.988 155 V HN 0.861 nan 8.190 nan 0.000 0.432 159 V N 0.530 120.427 119.914 -0.028 0.000 2.546 159 V HA 0.608 4.728 4.120 -0.000 0.000 0.284 159 V C 0.292 176.318 176.094 -0.114 0.000 1.050 159 V CA -0.065 62.196 62.300 -0.066 0.000 0.981 159 V CB 1.391 33.173 31.823 -0.068 0.000 0.990 159 V HN 0.748 nan 8.190 nan 0.000 0.474 160 T N 3.861 118.335 114.554 -0.134 0.000 2.807 160 T HA 0.623 4.973 4.350 -0.000 0.000 0.279 160 T C -0.033 174.522 174.700 -0.242 0.000 0.993 160 T CA -0.268 61.732 62.100 -0.166 0.000 0.970 160 T CB 1.544 70.356 68.868 -0.094 0.000 0.950 160 T HN 0.901 nan 8.240 nan 0.000 0.441 161 A N 2.550 125.152 122.820 -0.364 0.000 2.302 161 A HA 0.605 4.925 4.320 -0.000 0.000 0.295 161 A C 0.410 177.952 177.584 -0.070 0.000 1.235 161 A CA -0.436 51.352 52.037 -0.415 0.000 0.876 161 A CB 0.315 18.815 19.000 -0.834 0.000 1.133 161 A HN 0.637 nan 8.150 nan 0.000 0.533 162 S N 2.227 117.897 115.700 -0.050 0.000 2.498 162 S HA 0.537 5.007 4.470 -0.000 0.000 0.324 162 S C -0.218 174.408 174.600 0.043 0.000 1.071 162 S CA -0.341 57.870 58.200 0.018 0.000 1.113 162 S CB 0.442 63.637 63.200 -0.008 0.000 0.976 162 S HN 0.920 nan 8.310 nan 0.000 0.462 163 S N 3.200 118.925 115.700 0.042 0.000 2.501 163 S HA 0.374 4.844 4.470 -0.000 0.000 0.301 163 S C 0.313 174.895 174.600 -0.029 0.000 1.096 163 S CA -0.619 57.571 58.200 -0.016 0.000 1.063 163 S CB 1.268 64.380 63.200 -0.146 0.000 1.042 163 S HN 0.726 nan 8.310 nan 0.000 0.494 164 D N 2.027 122.417 120.400 -0.018 0.000 2.363 164 D HA 0.113 4.753 4.640 -0.000 0.000 0.226 164 D C 0.726 177.011 176.300 -0.025 0.000 1.020 164 D CA 0.766 54.765 54.000 -0.001 0.000 0.892 164 D CB 0.220 41.041 40.800 0.035 0.000 0.900 164 D HN 0.708 nan 8.370 nan 0.000 0.531 165 T N -4.221 110.277 114.554 -0.093 0.000 2.901 165 T HA 0.301 4.651 4.350 -0.000 0.000 0.293 165 T C 0.437 175.065 174.700 -0.120 0.000 1.084 165 T CA -0.875 61.184 62.100 -0.069 0.000 1.008 165 T CB 1.133 69.954 68.868 -0.077 0.000 1.170 165 T HN -0.112 nan 8.240 nan 0.000 0.509 166 F N -0.368 119.441 119.950 -0.236 0.000 2.473 166 F HA 0.247 4.774 4.527 -0.000 0.000 0.294 166 F C 0.969 176.427 175.800 -0.569 0.000 1.103 166 F CA 0.534 58.275 58.000 -0.433 0.000 1.442 166 F CB 0.062 38.747 39.000 -0.526 0.000 1.097 166 F HN 0.672 nan 8.300 nan 0.000 0.547 167 Y N 0.710 120.935 120.300 -0.124 0.000 2.344 167 Y HA 0.157 4.707 4.550 -0.000 0.000 0.261 167 Y C -0.516 175.193 175.900 -0.319 0.000 1.080 167 Y CA 0.363 58.350 58.100 -0.189 0.000 1.151 167 Y CB -1.815 36.634 38.460 -0.018 0.000 1.059 167 Y HN -0.236 nan 8.280 nan 0.000 0.490 168 P HA -0.093 nan 4.420 nan 0.000 0.217 168 P C 1.430 178.471 177.300 -0.432 0.000 1.150 168 P CA 2.123 65.094 63.100 -0.215 0.000 0.832 168 P CB -0.259 31.385 31.700 -0.094 0.000 0.787 169 G N -0.281 108.156 108.800 -0.604 0.000 2.625 169 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.214 169 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.214 169 G C 1.228 175.627 174.900 -0.834 0.000 1.132 169 G CA 0.269 44.749 45.100 -1.033 0.000 0.782 169 G HN 0.390 nan 8.290 nan 0.000 0.538 170 Q N -0.763 118.552 119.800 -0.809 0.000 2.135 170 Q HA 0.195 4.535 4.340 -0.000 0.000 0.231 170 Q C -0.026 175.616 176.000 -0.597 0.000 0.817 170 Q CA -0.333 54.746 55.803 -1.206 0.000 1.073 170 Q CB 0.648 28.529 28.738 -1.427 0.000 1.176 170 Q HN 0.529 nan 8.270 nan 0.000 0.478 171 E N 1.835 121.792 120.200 -0.404 0.000 2.269 171 E HA -0.235 4.115 4.350 -0.000 0.000 0.223 171 E C -0.932 175.434 176.600 -0.389 0.000 1.244 171 E CA 0.257 56.460 56.400 -0.328 0.000 0.713 171 E CB -0.319 29.335 29.700 -0.075 0.000 1.178 171 E HN 0.355 nan 8.360 nan 0.000 0.370 172 R N 0.072 120.343 120.500 -0.381 0.000 2.308 172 R HA 0.206 4.546 4.340 -0.000 0.000 0.305 172 R C 0.383 176.511 176.300 -0.286 0.000 1.053 172 R CA -0.125 55.839 56.100 -0.226 0.000 0.957 172 R CB 0.475 30.716 30.300 -0.097 0.000 1.022 172 R HN 0.214 nan 8.270 nan 0.000 0.461 173 Y N -0.454 119.873 120.300 0.045 0.000 2.442 173 Y HA 0.019 4.569 4.550 -0.000 0.000 0.250 173 Y C 0.772 176.697 175.900 0.042 0.000 1.113 173 Y CA -0.178 57.944 58.100 0.037 0.000 1.273 173 Y CB 0.555 39.028 38.460 0.022 0.000 1.138 173 Y HN 0.526 nan 8.280 nan 0.000 0.522 174 D N 1.753 122.261 120.400 0.179 0.000 2.608 174 D HA 0.090 4.730 4.640 -0.000 0.000 0.224 174 D C 0.011 176.373 176.300 0.104 0.000 1.123 174 D CA 0.262 54.344 54.000 0.137 0.000 1.030 174 D CB -0.241 40.640 40.800 0.135 0.000 1.093 174 D HN 0.257 nan 8.370 nan 0.000 0.497 175 T N -2.170 112.423 114.554 0.066 0.000 2.778 175 T HA 0.220 4.570 4.350 -0.000 0.000 0.293 175 T C 0.991 175.724 174.700 0.054 0.000 1.144 175 T CA -0.942 61.160 62.100 0.002 0.000 1.010 175 T CB 0.261 69.101 68.868 -0.046 0.000 1.325 175 T HN 0.083 nan 8.240 nan 0.000 0.515 176 F N 1.586 121.475 119.950 -0.102 0.000 2.063 176 F HA -0.189 4.338 4.527 -0.000 0.000 0.298 176 F C 2.509 178.293 175.800 -0.027 0.000 1.109 176 F CA 2.557 60.519 58.000 -0.063 0.000 1.212 176 F CB -0.308 38.644 39.000 -0.079 0.000 0.973 176 F HN 0.820 nan 8.300 nan 0.000 0.480 177 T N -3.046 111.357 114.554 -0.252 0.000 3.035 177 T HA 0.254 4.604 4.350 -0.000 0.000 0.259 177 T C 1.732 176.346 174.700 -0.142 0.000 1.078 177 T CA 0.655 62.547 62.100 -0.346 0.000 1.132 177 T CB -0.217 68.538 68.868 -0.188 0.000 0.900 177 T HN 0.741 nan 8.240 nan 0.000 0.480 178 G N 1.646 110.431 108.800 -0.025 0.000 2.155 178 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.257 178 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.257 178 G C 0.104 175.112 174.900 0.179 0.000 0.983 178 G CA 0.203 45.353 45.100 0.083 0.000 0.676 178 G HN 0.714 nan 8.290 nan 0.000 0.528 179 R N -1.137 119.431 120.500 0.114 0.000 2.778 179 R HA 0.696 5.036 4.340 -0.000 0.000 0.277 179 R C -0.784 175.575 176.300 0.097 0.000 0.977 179 R CA -0.784 55.405 56.100 0.148 0.000 0.950 179 R CB 2.494 32.834 30.300 0.066 0.000 1.165 179 R HN 0.085 nan 8.270 nan 0.000 0.474 180 V N 2.431 122.428 119.914 0.138 0.000 2.588 180 V HA 0.213 4.333 4.120 -0.000 0.000 0.304 180 V C 0.067 176.232 176.094 0.117 0.000 1.042 180 V CA -0.850 61.477 62.300 0.046 0.000 0.877 180 V CB 2.040 33.807 31.823 -0.093 0.000 0.996 180 V HN 0.525 nan 8.190 nan 0.000 0.425 181 V N 5.499 125.490 119.914 0.128 0.000 3.178 181 V HA 0.079 4.199 4.120 -0.000 0.000 0.306 181 V C 1.821 177.983 176.094 0.114 0.000 1.107 181 V CA 0.563 62.939 62.300 0.126 0.000 1.195 181 V CB 0.976 32.889 31.823 0.150 0.000 0.993 181 V HN 0.958 nan 8.190 nan 0.000 0.493 182 R N 2.947 123.485 120.500 0.062 0.000 2.096 182 R HA -0.197 4.143 4.340 -0.000 0.000 0.240 182 R C 2.290 178.577 176.300 -0.021 0.000 1.139 182 R CA 2.408 58.525 56.100 0.027 0.000 0.952 182 R CB -0.341 29.963 30.300 0.007 0.000 0.854 182 R HN 0.823 nan 8.270 nan 0.000 0.436 183 R N -0.605 119.844 120.500 -0.086 0.000 2.133 183 R HA -0.176 4.164 4.340 -0.000 0.000 0.247 183 R C 1.428 177.502 176.300 -0.376 0.000 1.151 183 R CA 2.024 57.954 56.100 -0.283 0.000 0.971 183 R CB -0.234 29.795 30.300 -0.452 0.000 0.866 183 R HN 0.269 nan 8.270 nan 0.000 0.447 184 F N 0.408 120.379 119.950 0.035 0.000 2.695 184 F HA 0.213 4.740 4.527 0.000 0.000 0.303 184 F C 0.390 176.196 175.800 0.010 0.000 1.091 184 F CA -0.491 57.528 58.000 0.031 0.000 1.300 184 F CB 0.403 39.423 39.000 0.033 0.000 1.071 184 F HN -0.070 nan 8.300 nan 0.000 0.578 185 Q N 0.597 120.484 119.800 0.144 0.000 2.255 185 Q HA 0.257 4.597 4.340 -0.000 0.000 0.280 185 Q C 1.299 177.341 176.000 0.070 0.000 1.068 185 Q CA 0.920 56.808 55.803 0.141 0.000 0.911 185 Q CB 0.457 29.267 28.738 0.120 0.000 1.157 185 Q HN 0.526 nan 8.270 nan 0.000 0.380 186 G N 1.931 110.785 108.800 0.090 0.000 2.184 186 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.264 186 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.264 186 G C 0.391 175.241 174.900 -0.084 0.000 0.975 186 G CA 0.339 45.446 45.100 0.012 0.000 0.642 186 G HN 0.748 nan 8.290 nan 0.000 0.536 190 E N 0.203 120.279 120.200 -0.208 0.000 2.058 190 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 190 E C 1.157 177.660 176.600 -0.162 0.000 0.997 190 E CA 1.981 58.203 56.400 -0.296 0.000 0.801 190 E CB -0.224 29.135 29.700 -0.568 0.000 0.746 190 E HN 0.520 nan 8.360 nan 0.000 0.450 191 W N 0.857 122.165 121.300 0.013 0.000 2.388 191 W HA -0.108 4.552 4.660 -0.000 0.000 0.294 191 W C 2.631 179.114 176.519 -0.059 0.000 1.212 191 W CA 0.358 57.677 57.345 -0.044 0.000 1.271 191 W CB -0.074 29.308 29.460 -0.130 0.000 1.126 191 W HN 0.181 nan 8.180 nan 0.000 0.535 192 Q N 0.474 120.362 119.800 0.147 0.000 2.020 192 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 192 Q C 0.689 176.729 176.000 0.067 0.000 0.982 192 Q CA 0.948 56.799 55.803 0.079 0.000 0.838 192 Q CB -0.466 28.305 28.738 0.055 0.000 0.899 192 Q HN 0.126 nan 8.270 nan 0.000 0.423 196 V N 2.189 122.120 119.914 0.027 0.000 2.673 196 V HA 0.132 4.252 4.120 -0.000 0.000 0.303 196 V C 1.734 177.771 176.094 -0.096 0.000 1.046 196 V CA 0.397 62.662 62.300 -0.058 0.000 1.126 196 V CB 1.345 33.098 31.823 -0.116 0.000 0.934 196 V HN 0.266 nan 8.190 nan 0.000 0.487 197 L N 3.647 124.793 121.223 -0.129 0.000 2.202 197 L HA 0.195 4.535 4.340 -0.000 0.000 0.205 197 L C 0.825 177.583 176.870 -0.186 0.000 1.083 197 L CA 0.879 55.629 54.840 -0.150 0.000 0.790 197 L CB -0.097 41.884 42.059 -0.130 0.000 0.942 197 L HN 1.011 nan 8.230 nan 0.000 0.452 198 N N -2.871 115.699 118.700 -0.218 0.000 2.961 198 N HA 0.321 5.061 4.740 -0.000 0.000 0.245 198 N C -1.402 173.947 175.510 -0.268 0.000 1.404 198 N CA -0.771 52.165 53.050 -0.191 0.000 0.880 198 N CB 0.990 39.418 38.487 -0.098 0.000 1.461 198 N HN -0.296 nan 8.380 nan 0.000 0.510 199 F N 0.220 120.122 119.950 -0.080 0.000 2.450 199 F HA 0.568 5.095 4.527 -0.000 0.000 0.332 199 F C 0.104 175.856 175.800 -0.080 0.000 1.093 199 F CA 0.060 58.001 58.000 -0.099 0.000 1.003 199 F CB 1.651 40.576 39.000 -0.125 0.000 1.151 199 F HN 0.821 nan 8.300 nan 0.000 0.474 203 S N 1.016 116.714 115.700 -0.003 0.000 2.368 203 S HA -0.093 4.377 4.470 -0.000 0.000 0.225 203 S C 2.208 176.800 174.600 -0.012 0.000 1.030 203 S CA 1.178 59.372 58.200 -0.010 0.000 0.999 203 S CB -0.294 62.901 63.200 -0.010 0.000 0.844 203 S HN 0.296 nan 8.310 nan 0.000 0.459 204 A N 1.751 124.569 122.820 -0.004 0.000 1.908 204 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 204 A C 2.462 180.052 177.584 0.009 0.000 1.181 204 A CA 2.301 54.344 52.037 0.010 0.000 0.627 204 A CB -1.746 17.267 19.000 0.021 0.000 0.818 204 A HN 0.604 nan 8.150 nan 0.000 0.445 205 T N -0.106 114.447 114.554 -0.002 0.000 2.737 205 T HA -0.105 4.245 4.350 -0.000 0.000 0.265 205 T C 1.869 176.494 174.700 -0.125 0.000 1.038 205 T CA 1.423 63.508 62.100 -0.025 0.000 1.144 205 T CB -0.419 68.445 68.868 -0.008 0.000 0.866 205 T HN 0.330 nan 8.240 nan 0.000 0.434 206 L N 1.099 122.253 121.223 -0.115 0.000 1.989 206 L HA -0.029 4.311 4.340 -0.000 0.000 0.211 206 L C 2.179 178.955 176.870 -0.156 0.000 1.071 206 L CA 1.720 56.461 54.840 -0.166 0.000 0.749 206 L CB -0.726 41.273 42.059 -0.099 0.000 0.890 206 L HN 0.249 nan 8.230 nan 0.000 0.431 207 L N -1.165 120.014 121.223 -0.074 0.000 2.056 207 L HA -0.092 4.248 4.340 -0.000 0.000 0.207 207 L C 1.333 178.196 176.870 -0.011 0.000 1.078 207 L CA 0.791 55.615 54.840 -0.026 0.000 0.749 207 L CB -1.136 40.931 42.059 0.013 0.000 0.901 207 L HN 0.260 nan 8.230 nan 0.000 0.433 211 A N 1.273 124.098 122.820 0.008 0.000 2.024 211 A HA -0.088 4.232 4.320 -0.000 0.000 0.220 211 A C 1.882 179.544 177.584 0.129 0.000 1.164 211 A CA 2.533 54.654 52.037 0.141 0.000 0.643 211 A CB -0.488 18.707 19.000 0.324 0.000 0.806 211 A HN 1.107 nan 8.150 nan 0.000 0.451 212 S N -2.286 113.367 115.700 -0.079 0.000 2.540 212 S HA 0.245 4.715 4.470 -0.000 0.000 0.218 212 S C 0.706 175.254 174.600 -0.088 0.000 0.977 212 S CA 0.511 58.589 58.200 -0.203 0.000 0.918 212 S CB 0.221 63.079 63.200 -0.571 0.000 0.806 212 S HN 0.251 nan 8.310 nan 0.000 0.496 213 S N 0.696 116.363 115.700 -0.054 0.000 2.846 213 S HA 0.553 5.023 4.470 -0.000 0.000 0.249 213 S C 0.964 175.569 174.600 0.008 0.000 1.028 213 S CA -0.162 58.024 58.200 -0.024 0.000 1.043 213 S CB 0.621 63.788 63.200 -0.055 0.000 0.990 213 S HN 1.023 nan 8.310 nan 0.000 0.564 214 G N 1.993 110.810 108.800 0.027 0.000 2.198 214 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.257 214 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.257 214 G C -0.248 174.690 174.900 0.062 0.000 1.042 214 G CA 0.116 45.244 45.100 0.047 0.000 0.791 214 G HN 0.482 nan 8.290 nan 0.000 0.502 215 L N -0.919 120.344 121.223 0.066 0.000 2.362 215 L HA 0.583 4.923 4.340 -0.000 0.000 0.271 215 L C 0.385 177.332 176.870 0.128 0.000 1.002 215 L CA -1.134 53.782 54.840 0.128 0.000 0.818 215 L CB 1.869 44.020 42.059 0.153 0.000 1.298 215 L HN -0.011 nan 8.230 nan 0.000 0.420 216 K N 2.034 122.527 120.400 0.156 0.000 2.234 216 K HA 0.758 5.078 4.320 -0.000 0.000 0.282 216 K C -0.600 176.102 176.600 0.170 0.000 1.039 216 K CA -0.258 56.105 56.287 0.127 0.000 0.928 216 K CB 1.669 34.220 32.500 0.085 0.000 1.039 216 K HN 0.676 nan 8.250 nan 0.000 0.470 217 A N 1.723 124.615 122.820 0.119 0.000 2.556 217 A HA 0.892 5.212 4.320 -0.000 0.000 0.294 217 A C -0.828 176.796 177.584 0.066 0.000 1.091 217 A CA -0.568 51.539 52.037 0.116 0.000 0.704 217 A CB 2.128 21.170 19.000 0.071 0.000 1.300 217 A HN 0.737 nan 8.150 nan 0.000 0.406 218 G N -1.196 107.637 108.800 0.056 0.000 2.623 218 G HA2 0.557 4.517 3.960 -0.000 0.000 0.290 218 G HA3 0.557 4.517 3.960 -0.000 0.000 0.290 218 G C -1.471 173.443 174.900 0.023 0.000 1.437 218 G CA -0.243 44.873 45.100 0.027 0.000 0.798 218 G HN 1.285 nan 8.290 nan 0.000 0.488 219 C N 0.001 119.306 119.300 0.009 0.000 2.535 219 C HA 0.816 5.276 4.460 -0.000 0.000 0.319 219 C C -0.141 174.849 174.990 0.000 0.000 1.171 219 C CA -0.710 58.313 59.018 0.008 0.000 1.394 219 C CB 0.657 28.399 27.740 0.004 0.000 1.990 219 C HN 0.756 nan 8.230 nan 0.000 0.466 220 V N 2.761 122.677 119.914 0.002 0.000 2.735 220 V HA 0.963 5.083 4.120 -0.000 0.000 0.310 220 V C -0.497 175.598 176.094 0.003 0.000 1.061 220 V CA 0.071 62.370 62.300 -0.001 0.000 0.913 220 V CB 1.903 33.722 31.823 -0.006 0.000 1.005 220 V HN 1.254 nan 8.190 nan 0.000 0.428 221 A N 3.964 126.787 122.820 0.005 0.000 2.515 221 A HA 0.900 5.220 4.320 -0.000 0.000 0.298 221 A C -0.152 177.438 177.584 0.009 0.000 1.059 221 A CA -0.167 51.874 52.037 0.007 0.000 0.698 221 A CB 1.832 20.836 19.000 0.007 0.000 1.289 221 A HN 1.557 nan 8.150 nan 0.000 0.404 222 G N 0.146 108.950 108.800 0.006 0.000 2.338 222 G HA2 0.511 4.471 3.960 -0.000 0.000 0.298 222 G HA3 0.511 4.471 3.960 -0.000 0.000 0.298 222 G C -0.489 174.417 174.900 0.009 0.000 1.140 222 G CA -0.297 44.808 45.100 0.007 0.000 0.860 222 G HN 0.851 nan 8.290 nan 0.000 0.470 223 V N 4.174 124.095 119.914 0.013 0.000 2.405 223 V HA 0.098 4.218 4.120 -0.000 0.000 0.264 223 V C 1.380 177.478 176.094 0.007 0.000 1.048 223 V CA -0.007 62.297 62.300 0.007 0.000 0.966 223 V CB 0.582 32.406 31.823 0.001 0.000 1.015 223 V HN 0.765 nan 8.190 nan 0.000 0.477 224 I N 2.163 122.740 120.570 0.011 0.000 3.708 224 I HA 0.459 4.629 4.170 -0.000 0.000 0.302 224 I C 0.284 176.413 176.117 0.020 0.000 1.255 224 I CA 0.695 62.003 61.300 0.014 0.000 1.362 224 I CB 0.553 38.562 38.000 0.016 0.000 1.100 224 I HN 0.352 nan 8.210 nan 0.000 0.434 225 I N 1.557 122.140 120.570 0.021 0.000 2.722 225 I HA 0.385 4.555 4.170 -0.000 0.000 0.295 225 I C -1.019 175.105 176.117 0.012 0.000 1.161 225 I CA -0.361 60.954 61.300 0.024 0.000 1.032 225 I CB 2.061 40.085 38.000 0.041 0.000 1.244 225 I HN 0.022 nan 8.210 nan 0.000 0.421 226 N N 4.847 123.553 118.700 0.009 0.000 2.483 226 N HA 0.298 5.038 4.740 -0.000 0.000 0.267 226 N C 0.623 176.141 175.510 0.013 0.000 0.998 226 N CA -0.462 52.587 53.050 -0.002 0.000 0.918 226 N CB 1.604 40.081 38.487 -0.017 0.000 1.215 226 N HN 0.428 nan 8.380 nan 0.000 0.500 227 R N 0.834 121.346 120.500 0.022 0.000 2.200 227 R HA -0.089 4.251 4.340 -0.000 0.000 0.234 227 R C 1.382 177.703 176.300 0.035 0.000 1.127 227 R CA 1.613 57.735 56.100 0.036 0.000 0.989 227 R CB -0.578 29.759 30.300 0.060 0.000 0.869 227 R HN 0.700 nan 8.270 nan 0.000 0.459 228 T N -2.840 111.728 114.554 0.024 0.000 3.051 228 T HA 0.045 4.395 4.350 -0.000 0.000 0.255 228 T C 0.852 175.566 174.700 0.022 0.000 1.085 228 T CA 0.019 62.133 62.100 0.025 0.000 1.109 228 T CB 0.320 69.200 68.868 0.019 0.000 0.921 228 T HN 0.133 nan 8.240 nan 0.000 0.488 229 Q N 0.683 120.493 119.800 0.017 0.000 2.243 229 Q HA 0.394 4.734 4.340 -0.000 0.000 0.252 229 Q C 0.450 176.463 176.000 0.023 0.000 0.909 229 Q CA -0.861 54.953 55.803 0.018 0.000 0.922 229 Q CB 1.607 30.353 28.738 0.013 0.000 1.215 229 Q HN 0.008 nan 8.270 nan 0.000 0.427 230 K N 1.502 121.915 120.400 0.023 0.000 2.284 230 K HA 0.054 4.374 4.320 -0.000 0.000 0.198 230 K C 0.086 176.700 176.600 0.024 0.000 1.048 230 K CA 0.524 56.825 56.287 0.025 0.000 0.987 230 K CB 0.339 32.853 32.500 0.024 0.000 0.800 230 K HN 0.639 nan 8.250 nan 0.000 0.486 235 H N 0.981 120.055 119.070 0.006 0.000 2.390 235 H HA -0.172 4.384 4.556 -0.000 0.000 0.298 235 H C 1.783 177.113 175.328 0.003 0.000 1.106 235 H CA 2.320 58.370 56.048 0.004 0.000 1.297 235 H CB 0.368 30.132 29.762 0.003 0.000 1.375 235 H HN 0.561 nan 8.280 nan 0.000 0.509 236 A N -0.205 122.636 122.820 0.035 0.000 1.902 236 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 236 A C 2.601 180.158 177.584 -0.044 0.000 1.181 236 A CA 1.970 53.993 52.037 -0.022 0.000 0.623 236 A CB -0.995 18.013 19.000 0.013 0.000 0.818 236 A HN 0.438 nan 8.150 nan 0.000 0.443 237 T N 0.249 114.792 114.554 -0.018 0.000 2.720 237 T HA -0.118 4.232 4.350 -0.000 0.000 0.268 237 T C 1.764 176.442 174.700 -0.037 0.000 1.037 237 T CA 1.741 63.831 62.100 -0.018 0.000 1.144 237 T CB -0.396 68.474 68.868 0.002 0.000 0.864 237 T HN 0.292 nan 8.240 nan 0.000 0.444 238 L N 0.821 122.011 121.223 -0.055 0.000 2.017 238 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 238 L C 2.496 179.299 176.870 -0.111 0.000 1.073 238 L CA 1.688 56.483 54.840 -0.075 0.000 0.745 238 L CB -0.524 41.485 42.059 -0.083 0.000 0.894 238 L HN 0.129 nan 8.230 nan 0.000 0.432 239 K N -0.497 119.797 120.400 -0.176 0.000 2.020 239 K HA -0.263 4.057 4.320 -0.000 0.000 0.212 239 K C 2.180 178.726 176.600 -0.089 0.000 1.050 239 K CA 1.731 57.921 56.287 -0.162 0.000 0.929 239 K CB -0.201 32.187 32.500 -0.187 0.000 0.714 239 K HN 0.121 nan 8.250 nan 0.000 0.443 240 E N 0.359 120.519 120.200 -0.066 0.000 2.268 240 E HA -0.097 4.253 4.350 -0.000 0.000 0.195 240 E C 1.568 178.146 176.600 -0.036 0.000 0.995 240 E CA 1.371 57.745 56.400 -0.043 0.000 0.836 240 E CB -0.082 29.600 29.700 -0.031 0.000 0.763 240 E HN 0.174 nan 8.360 nan 0.000 0.491 241 T N -0.265 114.266 114.554 -0.038 0.000 2.851 241 T HA -0.052 4.298 4.350 -0.000 0.000 0.262 241 T C 1.601 176.285 174.700 -0.028 0.000 1.043 241 T CA 1.191 63.275 62.100 -0.027 0.000 1.140 241 T CB -0.174 68.682 68.868 -0.021 0.000 0.872 241 T HN 0.162 nan 8.240 nan 0.000 0.446 242 E N 1.079 121.256 120.200 -0.038 0.000 2.077 242 E HA -0.027 4.323 4.350 -0.000 0.000 0.193 242 E C 2.265 178.845 176.600 -0.034 0.000 0.989 242 E CA 1.090 57.469 56.400 -0.036 0.000 0.800 242 E CB -0.287 29.384 29.700 -0.047 0.000 0.746 242 E HN 0.437 nan 8.360 nan 0.000 0.452 243 A N 0.767 123.564 122.820 -0.039 0.000 1.858 243 A HA -0.242 4.078 4.320 -0.000 0.000 0.216 243 A C 2.171 179.739 177.584 -0.027 0.000 1.190 243 A CA 1.901 53.918 52.037 -0.034 0.000 0.617 243 A CB -0.610 18.369 19.000 -0.035 0.000 0.827 243 A HN 0.210 nan 8.150 nan 0.000 0.443 244 R N -0.234 120.251 120.500 -0.025 0.000 2.091 244 R HA -0.117 4.223 4.340 -0.000 0.000 0.238 244 R C 2.298 178.587 176.300 -0.018 0.000 1.136 244 R CA 1.854 57.942 56.100 -0.020 0.000 0.959 244 R CB -0.346 29.943 30.300 -0.018 0.000 0.856 244 R HN 0.476 nan 8.270 nan 0.000 0.437 245 S N 1.033 116.722 115.700 -0.017 0.000 2.370 245 S HA -0.149 4.321 4.470 -0.000 0.000 0.226 245 S C 1.886 176.477 174.600 -0.015 0.000 1.033 245 S CA 1.600 59.791 58.200 -0.014 0.000 1.011 245 S CB -0.312 62.881 63.200 -0.011 0.000 0.852 245 S HN 0.586 nan 8.310 nan 0.000 0.457 246 I N -0.678 119.881 120.570 -0.018 0.000 2.500 246 I HA 0.031 4.201 4.170 -0.000 0.000 0.252 246 I C 1.956 178.061 176.117 -0.019 0.000 1.142 246 I CA 1.076 62.364 61.300 -0.019 0.000 1.451 246 I CB -0.345 37.640 38.000 -0.024 0.000 1.093 246 I HN 0.066 nan 8.210 nan 0.000 0.430 247 K N 1.573 121.961 120.400 -0.020 0.000 2.032 247 K HA -0.100 4.220 4.320 -0.000 0.000 0.209 247 K C 2.187 178.777 176.600 -0.018 0.000 1.048 247 K CA 1.874 58.150 56.287 -0.018 0.000 0.927 247 K CB -0.294 32.195 32.500 -0.018 0.000 0.712 247 K HN 0.203 nan 8.250 nan 0.000 0.441 248 V N 0.687 120.591 119.914 -0.018 0.000 2.287 248 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 248 V C 2.146 178.229 176.094 -0.017 0.000 1.053 248 V CA 1.631 63.920 62.300 -0.018 0.000 1.027 248 V CB -0.305 31.508 31.823 -0.018 0.000 0.646 248 V HN 0.193 nan 8.190 nan 0.000 0.447 249 V N -0.469 119.436 119.914 -0.015 0.000 2.343 249 V HA -0.208 3.912 4.120 -0.000 0.000 0.247 249 V C 2.370 178.455 176.094 -0.015 0.000 1.051 249 V CA 2.190 64.482 62.300 -0.013 0.000 1.036 249 V CB 0.146 31.965 31.823 -0.007 0.000 0.654 249 V HN 0.401 nan 8.190 nan 0.000 0.451 250 V N -0.408 119.496 119.914 -0.016 0.000 2.343 250 V HA -0.206 3.914 4.120 -0.000 0.000 0.247 250 V C 2.516 178.599 176.094 -0.017 0.000 1.051 250 V CA 2.157 64.447 62.300 -0.016 0.000 1.036 250 V CB -0.682 31.131 31.823 -0.016 0.000 0.654 250 V HN 0.545 nan 8.190 nan 0.000 0.451 251 E N 0.335 120.525 120.200 -0.018 0.000 2.153 251 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 251 E C 2.176 178.764 176.600 -0.021 0.000 0.988 251 E CA 1.399 57.788 56.400 -0.018 0.000 0.811 251 E CB -0.472 29.217 29.700 -0.019 0.000 0.746 251 E HN 0.568 nan 8.360 nan 0.000 0.466 252 A N 0.328 123.135 122.820 -0.022 0.000 1.898 252 A HA 0.003 4.323 4.320 -0.000 0.000 0.216 252 A C 2.351 179.921 177.584 -0.024 0.000 1.181 252 A CA 1.703 53.725 52.037 -0.025 0.000 0.620 252 A CB -0.710 18.275 19.000 -0.025 0.000 0.819 252 A HN 0.302 nan 8.150 nan 0.000 0.442 253 A N -0.168 122.639 122.820 -0.023 0.000 1.930 253 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 253 A C 2.175 179.745 177.584 -0.024 0.000 1.175 253 A CA 1.788 53.809 52.037 -0.026 0.000 0.627 253 A CB -0.448 18.535 19.000 -0.027 0.000 0.815 253 A HN 0.535 nan 8.150 nan 0.000 0.443 254 R N 0.221 120.708 120.500 -0.021 0.000 2.091 254 R HA -0.088 4.252 4.340 -0.000 0.000 0.238 254 R C 0.857 177.147 176.300 -0.017 0.000 1.136 254 R CA 1.441 57.530 56.100 -0.018 0.000 0.959 254 R CB -0.268 30.023 30.300 -0.016 0.000 0.856 254 R HN 0.501 nan 8.270 nan 0.000 0.437 257 L N 0.000 121.211 121.223 -0.019 0.000 2.949 257 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 257 L CA 0.000 54.829 54.840 -0.019 0.000 0.813 257 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 257 L HN 0.000 nan 8.230 nan 0.000 0.502