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 1oyr_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRHDGRQHDE LRPITFDLDF ISHPEGSVLI TAGNTKVICN ASVEDRVPPF DATA SEQUENCE LRGGGKGWIT AEYSMLPRAT NQRTIRESSK GKISGRTMEI QRLIGRALRA DATA SEQUENCE VVDLEKLGER TIWIDCDVIQ ADGGTRTASI TGAFLAMAIA IGKLIKAGTI DATA SEQUENCE KTNPITDFLA AISVGIDKEQ GILLDLNYEE DSSAEVDMNV IMTGSGRFVE DATA SEQUENCE LQGTGEEATF SREDLNGLLG LAEKGIQELI DKQKEVLGDS LP 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.338 176.300 0.064 0.000 1.140 1 M CA 0.000 55.326 55.300 0.044 0.000 0.988 1 M CB 0.000 32.615 32.600 0.025 0.000 1.302 2 R N 0.912 121.438 120.500 0.044 0.000 2.457 2 R HA 0.326 4.666 4.340 -0.000 0.000 0.284 2 R C 0.231 176.601 176.300 0.117 0.000 1.024 2 R CA -0.247 55.853 56.100 0.001 0.000 1.025 2 R CB 0.560 30.840 30.300 -0.034 0.000 1.063 2 R HN 0.593 nan 8.270 nan 0.000 0.493 3 H N 0.600 119.674 119.070 0.007 0.000 2.541 3 H HA -0.129 4.427 4.556 -0.000 0.000 0.289 3 H C 0.332 175.664 175.328 0.007 0.000 1.054 3 H CA 0.912 56.965 56.048 0.007 0.000 1.250 3 H CB 0.274 30.042 29.762 0.009 0.000 1.369 3 H HN 0.633 nan 8.280 nan 0.000 0.578 4 D N -0.591 119.872 120.400 0.106 0.000 2.249 4 D HA 0.059 4.699 4.640 -0.000 0.000 0.205 4 D C 1.660 177.989 176.300 0.048 0.000 0.962 4 D CA 0.929 54.965 54.000 0.059 0.000 0.860 4 D CB 0.347 41.163 40.800 0.028 0.000 0.955 4 D HN 0.468 nan 8.370 nan 0.000 0.505 5 G N 0.814 109.647 108.800 0.054 0.000 2.130 5 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.216 5 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.216 5 G C -0.004 174.914 174.900 0.029 0.000 0.999 5 G CA -0.186 44.939 45.100 0.041 0.000 0.686 5 G HN 0.401 nan 8.290 nan 0.000 0.515 6 R N -0.464 120.051 120.500 0.026 0.000 2.668 6 R HA 0.739 5.079 4.340 -0.000 0.000 0.279 6 R C -0.186 176.134 176.300 0.032 0.000 0.976 6 R CA -1.032 55.081 56.100 0.021 0.000 0.978 6 R CB 1.094 31.399 30.300 0.008 0.000 1.133 6 R HN 0.063 nan 8.270 nan 0.000 0.484 7 Q N 2.062 121.890 119.800 0.045 0.000 2.454 7 Q HA -0.047 4.293 4.340 -0.000 0.000 0.247 7 Q C 1.358 177.432 176.000 0.123 0.000 1.028 7 Q CA 0.183 56.041 55.803 0.092 0.000 0.910 7 Q CB 0.348 29.155 28.738 0.114 0.000 1.276 7 Q HN 0.824 nan 8.270 nan 0.000 0.489 8 H N 1.035 120.094 119.070 -0.018 0.000 2.518 8 H HA -0.146 4.410 4.556 -0.000 0.000 0.294 8 H C -0.150 175.165 175.328 -0.022 0.000 1.083 8 H CA 1.839 57.874 56.048 -0.023 0.000 1.264 8 H CB 0.162 29.912 29.762 -0.020 0.000 1.370 8 H HN 0.539 nan 8.280 nan 0.000 0.560 9 D N -0.673 119.567 120.400 -0.267 0.000 2.720 9 D HA 0.149 4.789 4.640 -0.000 0.000 0.285 9 D C -0.233 175.997 176.300 -0.117 0.000 1.359 9 D CA -0.518 53.273 54.000 -0.347 0.000 0.818 9 D CB -0.174 40.355 40.800 -0.451 0.000 1.108 9 D HN 0.492 nan 8.370 nan 0.000 0.474 10 E N 0.715 120.879 120.200 -0.060 0.000 2.171 10 E HA 0.402 4.752 4.350 -0.000 0.000 0.271 10 E C -0.387 176.188 176.600 -0.042 0.000 0.916 10 E CA -0.732 55.648 56.400 -0.033 0.000 0.774 10 E CB 1.581 31.278 29.700 -0.005 0.000 1.128 10 E HN 0.143 nan 8.360 nan 0.000 0.403 11 L N 3.114 124.312 121.223 -0.042 0.000 2.456 11 L HA 0.402 4.742 4.340 -0.000 0.000 0.257 11 L C 0.933 177.779 176.870 -0.041 0.000 1.162 11 L CA -0.521 54.293 54.840 -0.044 0.000 0.808 11 L CB 0.623 42.655 42.059 -0.046 0.000 1.136 11 L HN 0.502 nan 8.230 nan 0.000 0.466 12 R N 0.796 121.270 120.500 -0.044 0.000 2.637 12 R HA 0.258 4.598 4.340 -0.000 0.000 0.269 12 R C -2.263 174.001 176.300 -0.061 0.000 1.089 12 R CA -1.544 54.529 56.100 -0.044 0.000 1.177 12 R CB -0.047 30.228 30.300 -0.041 0.000 1.091 12 R HN 0.328 nan 8.270 nan 0.000 0.540 13 P HA 0.036 nan 4.420 nan 0.000 0.267 13 P C -0.661 176.567 177.300 -0.121 0.000 1.209 13 P CA 0.598 63.652 63.100 -0.076 0.000 0.763 13 P CB 0.448 32.113 31.700 -0.059 0.000 0.816 14 I N 2.860 123.332 120.570 -0.163 0.000 2.441 14 I HA 0.358 4.528 4.170 -0.000 0.000 0.295 14 I C 0.061 175.972 176.117 -0.343 0.000 0.994 14 I CA -0.292 60.832 61.300 -0.294 0.000 1.144 14 I CB 2.110 39.893 38.000 -0.363 0.000 1.314 14 I HN 0.236 nan 8.210 nan 0.000 0.445 15 T N 5.253 119.545 114.554 -0.437 0.000 2.893 15 T HA 0.547 4.897 4.350 -0.000 0.000 0.293 15 T C -0.904 173.540 174.700 -0.427 0.000 1.027 15 T CA -0.430 61.478 62.100 -0.320 0.000 0.988 15 T CB 1.487 70.258 68.868 -0.161 0.000 1.043 15 T HN 0.111 nan 8.240 nan 0.000 0.461 16 F N 1.894 121.831 119.950 -0.022 0.000 2.513 16 F HA 0.327 4.854 4.527 -0.000 0.000 0.358 16 F C 0.076 175.868 175.800 -0.014 0.000 1.118 16 F CA -1.193 56.794 58.000 -0.021 0.000 1.037 16 F CB 1.187 40.184 39.000 -0.005 0.000 1.276 16 F HN 0.413 nan 8.300 nan 0.000 0.446 17 D N 5.121 125.602 120.400 0.135 0.000 2.380 17 D HA 0.291 4.931 4.640 -0.000 0.000 0.230 17 D C 0.124 176.504 176.300 0.135 0.000 1.154 17 D CA 0.054 54.120 54.000 0.110 0.000 0.859 17 D CB 1.317 42.160 40.800 0.071 0.000 1.045 17 D HN 0.364 nan 8.370 nan 0.000 0.495 18 L N 2.132 123.430 121.223 0.126 0.000 2.418 18 L HA 0.121 4.461 4.340 -0.000 0.000 0.265 18 L C 0.803 177.745 176.870 0.120 0.000 1.143 18 L CA -0.495 54.406 54.840 0.102 0.000 0.809 18 L CB 0.541 42.636 42.059 0.060 0.000 1.124 18 L HN 0.305 nan 8.230 nan 0.000 0.456 19 D N 0.662 121.126 120.400 0.107 0.000 2.837 19 D HA -0.282 4.358 4.640 -0.000 0.000 0.230 19 D C 0.802 177.180 176.300 0.130 0.000 1.152 19 D CA 0.788 54.845 54.000 0.094 0.000 0.736 19 D CB -1.121 39.711 40.800 0.053 0.000 1.084 19 D HN 0.523 nan 8.370 nan 0.000 0.429 20 F N 0.645 120.602 119.950 0.013 0.000 2.087 20 F HA -0.091 4.436 4.527 -0.000 0.000 0.299 20 F C 1.157 176.951 175.800 -0.010 0.000 1.100 20 F CA 1.479 59.483 58.000 0.007 0.000 1.226 20 F CB 0.166 39.178 39.000 0.019 0.000 0.983 20 F HN 0.102 nan 8.300 nan 0.000 0.479 21 I N -0.102 120.500 120.570 0.053 0.000 2.355 21 I HA 0.074 4.244 4.170 -0.000 0.000 0.288 21 I C 1.274 177.357 176.117 -0.056 0.000 0.999 21 I CA -0.346 60.907 61.300 -0.077 0.000 1.163 21 I CB 1.588 39.600 38.000 0.019 0.000 1.316 21 I HN -0.031 nan 8.210 nan 0.000 0.454 22 S N 4.927 120.540 115.700 -0.144 0.000 2.404 22 S HA -0.300 4.170 4.470 -0.000 0.000 0.230 22 S C 1.808 176.393 174.600 -0.024 0.000 1.046 22 S CA 2.250 60.375 58.200 -0.124 0.000 1.135 22 S CB -0.345 62.712 63.200 -0.239 0.000 1.056 22 S HN 0.746 nan 8.310 nan 0.000 0.426 23 H N 2.221 121.286 119.070 -0.010 0.000 2.297 23 H HA -0.061 4.495 4.556 -0.000 0.000 0.289 23 H C -1.260 174.073 175.328 0.009 0.000 1.105 23 H CA 0.990 57.036 56.048 -0.003 0.000 1.219 23 H CB -1.594 28.163 29.762 -0.009 0.000 1.351 23 H HN 0.513 nan 8.280 nan 0.000 0.481 24 P HA -0.019 nan 4.420 nan 0.000 0.271 24 P C -0.156 177.188 177.300 0.075 0.000 1.218 24 P CA 0.218 63.378 63.100 0.100 0.000 0.780 24 P CB 1.259 33.017 31.700 0.096 0.000 0.901 25 E N 1.066 121.303 120.200 0.062 0.000 2.110 25 E HA 0.011 4.361 4.350 -0.000 0.000 0.193 25 E C 1.193 177.813 176.600 0.032 0.000 0.988 25 E CA 1.448 57.874 56.400 0.043 0.000 0.804 25 E CB -0.446 29.277 29.700 0.038 0.000 0.745 25 E HN 0.690 nan 8.360 nan 0.000 0.458 26 G N -0.691 108.132 108.800 0.037 0.000 2.609 26 G HA2 0.499 4.459 3.960 -0.000 0.000 0.308 26 G HA3 0.499 4.459 3.960 -0.000 0.000 0.308 26 G C -1.259 173.669 174.900 0.048 0.000 1.369 26 G CA -0.458 44.656 45.100 0.023 0.000 0.958 26 G HN -0.001 nan 8.290 nan 0.000 0.499 27 S N 1.135 116.869 115.700 0.057 0.000 2.668 27 S HA 0.672 5.142 4.470 -0.000 0.000 0.277 27 S C -1.037 173.625 174.600 0.104 0.000 1.170 27 S CA -0.448 57.809 58.200 0.094 0.000 0.994 27 S CB 1.417 64.690 63.200 0.121 0.000 1.051 27 S HN 0.689 nan 8.310 nan 0.000 0.484 28 V N 4.864 124.834 119.914 0.094 0.000 2.760 28 V HA 0.608 4.728 4.120 -0.000 0.000 0.309 28 V C -0.978 175.135 176.094 0.032 0.000 1.077 28 V CA -0.844 61.505 62.300 0.082 0.000 0.910 28 V CB 1.859 33.723 31.823 0.068 0.000 1.008 28 V HN 0.807 nan 8.190 nan 0.000 0.424 29 L N 5.886 127.072 121.223 -0.061 0.000 2.301 29 L HA 0.618 4.958 4.340 -0.000 0.000 0.278 29 L C -0.510 176.295 176.870 -0.109 0.000 1.022 29 L CA 0.193 54.867 54.840 -0.278 0.000 0.854 29 L CB 0.772 42.315 42.059 -0.860 0.000 1.226 29 L HN 0.684 nan 8.230 nan 0.000 0.429 30 I N 4.212 124.769 120.570 -0.021 0.000 2.395 30 I HA 0.392 4.561 4.170 -0.000 0.000 0.289 30 I C -0.661 175.390 176.117 -0.110 0.000 1.023 30 I CA 0.111 61.413 61.300 0.003 0.000 1.350 30 I CB 1.009 39.086 38.000 0.129 0.000 1.409 30 I HN 0.662 nan 8.210 nan 0.000 0.507 31 T N 7.381 121.823 114.554 -0.187 0.000 2.815 31 T HA 0.593 4.943 4.350 -0.000 0.000 0.289 31 T C -0.410 174.183 174.700 -0.178 0.000 1.000 31 T CA -0.480 61.525 62.100 -0.159 0.000 0.958 31 T CB 1.318 70.098 68.868 -0.148 0.000 0.944 31 T HN 0.661 nan 8.240 nan 0.000 0.442 32 A N 2.812 125.561 122.820 -0.117 0.000 2.536 32 A HA 0.799 5.119 4.320 -0.000 0.000 0.329 32 A C 1.075 178.620 177.584 -0.066 0.000 1.321 32 A CA 0.068 52.042 52.037 -0.104 0.000 0.804 32 A CB -0.404 18.551 19.000 -0.075 0.000 1.126 32 A HN 1.366 nan 8.150 nan 0.000 0.480 33 G N 2.278 111.037 108.800 -0.068 0.000 2.557 33 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.292 33 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.292 33 G C 0.673 175.551 174.900 -0.035 0.000 1.162 33 G CA 0.502 45.577 45.100 -0.041 0.000 0.964 33 G HN 0.661 nan 8.290 nan 0.000 0.541 34 N N 1.339 120.027 118.700 -0.019 0.000 2.236 34 N HA 0.174 4.914 4.740 -0.000 0.000 0.196 34 N C 0.359 175.857 175.510 -0.019 0.000 1.114 34 N CA 0.843 53.883 53.050 -0.017 0.000 0.859 34 N CB 0.496 38.981 38.487 -0.003 0.000 0.982 34 N HN 0.479 nan 8.380 nan 0.000 0.493 35 T N 1.648 116.191 114.554 -0.018 0.000 2.794 35 T HA 0.266 4.616 4.350 -0.000 0.000 0.296 35 T C 0.150 174.829 174.700 -0.034 0.000 0.949 35 T CA 0.099 62.192 62.100 -0.013 0.000 1.101 35 T CB 0.941 69.812 68.868 0.006 0.000 0.905 35 T HN -0.072 nan 8.240 nan 0.000 0.516 36 K N 2.649 123.027 120.400 -0.037 0.000 2.426 36 K HA 0.662 4.981 4.320 -0.000 0.000 0.254 36 K C -1.333 175.235 176.600 -0.053 0.000 0.936 36 K CA -0.764 55.485 56.287 -0.064 0.000 0.801 36 K CB 2.273 34.726 32.500 -0.079 0.000 1.139 36 K HN 0.283 nan 8.250 nan 0.000 0.424 37 V N 4.162 124.043 119.914 -0.055 0.000 2.709 37 V HA 0.450 4.570 4.120 -0.000 0.000 0.308 37 V C -0.413 175.652 176.094 -0.050 0.000 1.062 37 V CA -0.895 61.388 62.300 -0.027 0.000 0.901 37 V CB 2.042 33.885 31.823 0.033 0.000 1.003 37 V HN 0.676 nan 8.190 nan 0.000 0.425 38 I N 3.349 123.902 120.570 -0.028 0.000 2.304 38 I HA 0.349 4.519 4.170 -0.000 0.000 0.291 38 I C -0.543 175.603 176.117 0.048 0.000 1.018 38 I CA -0.057 61.240 61.300 -0.005 0.000 1.260 38 I CB 0.963 39.001 38.000 0.063 0.000 1.390 38 I HN 0.545 nan 8.210 nan 0.000 0.475 39 C N 5.469 124.805 119.300 0.061 0.000 2.271 39 C HA 0.397 4.857 4.460 -0.000 0.000 0.323 39 C C 0.166 175.209 174.990 0.088 0.000 1.245 39 C CA -0.859 58.208 59.018 0.082 0.000 1.548 39 C CB -0.674 27.118 27.740 0.087 0.000 2.214 39 C HN 0.715 nan 8.230 nan 0.000 0.477 40 N N 1.150 119.907 118.700 0.095 0.000 2.342 40 N HA 0.671 5.411 4.740 -0.000 0.000 0.293 40 N C -0.742 174.827 175.510 0.097 0.000 1.026 40 N CA -0.252 52.856 53.050 0.096 0.000 0.857 40 N CB 1.594 40.143 38.487 0.103 0.000 1.256 40 N HN 0.790 nan 8.380 nan 0.000 0.484 41 A N 1.447 124.317 122.820 0.082 0.000 2.303 41 A HA 0.634 4.954 4.320 -0.000 0.000 0.320 41 A C -0.674 176.970 177.584 0.100 0.000 1.192 41 A CA -0.490 51.596 52.037 0.082 0.000 0.821 41 A CB 0.748 19.769 19.000 0.035 0.000 1.188 41 A HN 0.502 nan 8.150 nan 0.000 0.492 42 S N 1.111 116.903 115.700 0.153 0.000 2.561 42 S HA 0.552 5.022 4.470 -0.000 0.000 0.303 42 S C -0.135 174.589 174.600 0.207 0.000 1.110 42 S CA -0.510 57.787 58.200 0.162 0.000 1.034 42 S CB 1.516 64.812 63.200 0.160 0.000 1.010 42 S HN 0.604 nan 8.310 nan 0.000 0.482 43 V N 2.546 122.546 119.914 0.144 0.000 2.863 43 V HA 0.598 4.718 4.120 -0.000 0.000 0.307 43 V C 0.235 176.431 176.094 0.170 0.000 1.061 43 V CA -0.435 61.948 62.300 0.139 0.000 1.024 43 V CB 1.474 33.344 31.823 0.079 0.000 1.049 43 V HN 0.944 nan 8.190 nan 0.000 0.471 44 E N 1.377 121.683 120.200 0.178 0.000 2.558 44 E HA 0.103 4.453 4.350 -0.000 0.000 0.345 44 E C -1.571 175.115 176.600 0.145 0.000 0.928 44 E CA -0.613 55.894 56.400 0.178 0.000 0.774 44 E CB 0.798 30.674 29.700 0.293 0.000 1.462 44 E HN 0.821 nan 8.360 nan 0.000 0.387 45 D N 4.961 125.417 120.400 0.093 0.000 2.419 45 D HA 0.012 4.652 4.640 -0.000 0.000 0.281 45 D C 0.160 176.504 176.300 0.075 0.000 1.398 45 D CA 0.713 54.756 54.000 0.072 0.000 1.047 45 D CB 0.144 40.973 40.800 0.049 0.000 1.115 45 D HN 0.280 nan 8.370 nan 0.000 0.540 46 R N 0.739 121.288 120.500 0.083 0.000 3.231 46 R HA 0.287 4.627 4.340 -0.000 0.000 0.279 46 R C -1.810 174.528 176.300 0.063 0.000 0.990 46 R CA -0.602 55.542 56.100 0.073 0.000 0.879 46 R CB 1.205 31.566 30.300 0.102 0.000 1.289 46 R HN 0.204 nan 8.270 nan 0.000 0.529 47 V N -0.673 119.251 119.914 0.015 0.000 3.188 47 V HA 0.749 4.869 4.120 -0.000 0.000 0.305 47 V C -2.665 173.352 176.094 -0.129 0.000 1.232 47 V CA -1.936 60.337 62.300 -0.045 0.000 1.043 47 V CB 1.960 33.746 31.823 -0.062 0.000 1.068 47 V HN 0.594 nan 8.190 nan 0.000 0.439 48 P HA 0.290 nan 4.420 nan 0.000 0.285 48 P C -2.038 174.993 177.300 -0.450 0.000 1.282 48 P CA -0.643 62.203 63.100 -0.424 0.000 0.778 48 P CB -0.162 31.083 31.700 -0.759 0.000 1.222 49 P HA -0.157 nan 4.420 nan 0.000 0.215 49 P C 0.975 178.119 177.300 -0.260 0.000 1.157 49 P CA 1.915 64.814 63.100 -0.335 0.000 0.868 49 P CB -0.488 31.050 31.700 -0.271 0.000 0.788 50 F N -1.453 118.408 119.950 -0.147 0.000 2.716 50 F HA 0.294 4.821 4.527 -0.000 0.000 0.301 50 F C 1.237 176.935 175.800 -0.170 0.000 1.210 50 F CA -0.154 57.755 58.000 -0.152 0.000 1.422 50 F CB -1.466 37.435 39.000 -0.165 0.000 1.073 50 F HN -0.195 nan 8.300 nan 0.000 0.525 51 L N 0.385 121.608 121.223 0.001 0.000 3.184 51 L HA 0.296 4.636 4.340 -0.000 0.000 0.283 51 L C 0.361 177.221 176.870 -0.017 0.000 1.218 51 L CA -0.499 54.341 54.840 0.000 0.000 1.028 51 L CB -0.089 41.935 42.059 -0.059 0.000 1.400 51 L HN -0.133 nan 8.230 nan 0.000 0.591 52 R N 1.674 122.160 120.500 -0.024 0.000 2.513 52 R HA 0.087 4.427 4.340 -0.000 0.000 0.333 52 R C 1.283 177.582 176.300 -0.003 0.000 0.925 52 R CA 0.652 56.741 56.100 -0.018 0.000 1.072 52 R CB -0.665 29.624 30.300 -0.019 0.000 0.914 52 R HN 0.415 nan 8.270 nan 0.000 0.408 53 G N 2.304 111.103 108.800 -0.000 0.000 2.200 53 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.267 53 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.267 53 G C 1.002 175.907 174.900 0.009 0.000 0.993 53 G CA 0.717 45.819 45.100 0.005 0.000 0.701 53 G HN 0.750 nan 8.290 nan 0.000 0.524 54 G N -0.317 108.490 108.800 0.011 0.000 2.848 54 G HA2 0.450 4.410 3.960 -0.000 0.000 0.208 54 G HA3 0.450 4.410 3.960 -0.000 0.000 0.208 54 G C 1.742 176.653 174.900 0.020 0.000 1.152 54 G CA 1.406 46.514 45.100 0.015 0.000 0.789 54 G HN 1.923 nan 8.290 nan 0.000 0.531 55 G N -0.246 108.566 108.800 0.021 0.000 2.180 55 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.263 55 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.263 55 G C 0.398 175.319 174.900 0.035 0.000 0.989 55 G CA 0.748 45.863 45.100 0.024 0.000 0.692 55 G HN 0.586 nan 8.290 nan 0.000 0.526 56 K N 0.395 120.822 120.400 0.044 0.000 2.182 56 K HA 0.574 4.893 4.320 -0.000 0.000 0.262 56 K C 0.731 177.388 176.600 0.096 0.000 0.957 56 K CA -0.168 56.161 56.287 0.069 0.000 0.842 56 K CB 1.936 34.480 32.500 0.073 0.000 1.099 56 K HN 0.203 nan 8.250 nan 0.000 0.438 57 G N 1.361 110.235 108.800 0.123 0.000 2.522 57 G HA2 0.303 4.263 3.960 -0.000 0.000 0.304 57 G HA3 0.303 4.263 3.960 -0.000 0.000 0.304 57 G C -1.373 173.713 174.900 0.310 0.000 1.210 57 G CA -0.632 44.560 45.100 0.154 0.000 0.960 57 G HN 0.640 nan 8.290 nan 0.000 0.497 58 W N -0.531 120.742 121.300 -0.045 0.000 2.992 58 W HA 0.700 5.360 4.660 -0.000 0.000 0.342 58 W C -1.509 174.936 176.519 -0.122 0.000 1.176 58 W CA -0.929 56.373 57.345 -0.071 0.000 1.118 58 W CB 1.898 31.300 29.460 -0.097 0.000 1.457 58 W HN 0.223 nan 8.180 nan 0.000 0.573 59 I N 3.296 123.413 120.570 -0.755 0.000 2.563 59 I HA 0.146 4.316 4.170 -0.000 0.000 0.285 59 I C -0.388 175.205 176.117 -0.873 0.000 1.123 59 I CA -0.196 60.715 61.300 -0.647 0.000 1.059 59 I CB 2.251 39.986 38.000 -0.443 0.000 1.229 59 I HN 0.109 nan 8.210 nan 0.000 0.442 60 T N 4.467 118.649 114.554 -0.619 0.000 2.924 60 T HA 0.909 5.259 4.350 -0.000 0.000 0.291 60 T C -1.128 173.455 174.700 -0.195 0.000 1.045 60 T CA -0.406 61.435 62.100 -0.431 0.000 1.015 60 T CB 1.924 70.547 68.868 -0.409 0.000 1.103 60 T HN 0.682 nan 8.240 nan 0.000 0.496 61 A N 2.480 125.271 122.820 -0.048 0.000 2.515 61 A HA 0.780 5.100 4.320 -0.000 0.000 0.298 61 A C -1.150 176.522 177.584 0.147 0.000 1.059 61 A CA -0.715 51.366 52.037 0.072 0.000 0.698 61 A CB 1.477 20.502 19.000 0.042 0.000 1.289 61 A HN 0.761 nan 8.150 nan 0.000 0.404 62 E N 0.366 120.686 120.200 0.200 0.000 2.238 62 E HA 0.462 4.812 4.350 -0.000 0.000 0.267 62 E C -2.015 174.723 176.600 0.230 0.000 0.887 62 E CA -0.462 56.063 56.400 0.209 0.000 0.769 62 E CB 2.667 32.490 29.700 0.206 0.000 1.187 62 E HN 0.610 nan 8.360 nan 0.000 0.416 63 Y N 1.354 121.697 120.300 0.072 0.000 2.406 63 Y HA 0.431 4.981 4.550 -0.000 0.000 0.340 63 Y C -1.052 174.878 175.900 0.051 0.000 0.975 63 Y CA -0.523 57.612 58.100 0.058 0.000 1.056 63 Y CB 1.549 40.039 38.460 0.050 0.000 1.210 63 Y HN 0.538 nan 8.280 nan 0.000 0.448 64 S N 5.924 121.350 115.700 -0.456 0.000 2.627 64 S HA 0.735 5.205 4.470 -0.000 0.000 0.283 64 S C -1.376 172.886 174.600 -0.565 0.000 1.127 64 S CA -1.047 56.931 58.200 -0.371 0.000 0.863 64 S CB 2.012 65.130 63.200 -0.137 0.000 1.121 64 S HN 0.874 nan 8.310 nan 0.000 0.479 65 M N 2.722 122.134 119.600 -0.313 0.000 2.106 65 M HA 0.475 4.955 4.480 -0.000 0.000 0.288 65 M C -1.477 174.755 176.300 -0.112 0.000 0.941 65 M CA -0.683 54.481 55.300 -0.226 0.000 0.934 65 M CB 1.057 33.576 32.600 -0.134 0.000 1.551 65 M HN 0.758 nan 8.290 nan 0.000 0.437 66 L N 7.570 128.737 121.223 -0.093 0.000 2.559 66 L HA 0.069 4.409 4.340 -0.000 0.000 0.282 66 L C -1.165 175.680 176.870 -0.042 0.000 1.232 66 L CA -1.049 53.758 54.840 -0.055 0.000 0.885 66 L CB -0.005 42.030 42.059 -0.041 0.000 1.131 66 L HN 0.595 nan 8.230 nan 0.000 0.498 67 P HA -0.246 nan 4.420 nan 0.000 0.219 67 P C 0.883 178.167 177.300 -0.028 0.000 1.161 67 P CA 1.589 64.675 63.100 -0.023 0.000 0.909 67 P CB 0.136 31.826 31.700 -0.016 0.000 0.793 68 R N -0.644 119.840 120.500 -0.028 0.000 2.831 68 R HA 0.447 4.787 4.340 -0.000 0.000 0.337 68 R C 1.398 177.675 176.300 -0.039 0.000 1.200 68 R CA 0.031 56.111 56.100 -0.032 0.000 1.088 68 R CB -1.267 29.018 30.300 -0.024 0.000 1.397 68 R HN 0.043 nan 8.270 nan 0.000 0.581 69 A N -1.010 121.784 122.820 -0.045 0.000 2.021 69 A HA 0.023 4.343 4.320 -0.000 0.000 0.216 69 A C 1.170 178.715 177.584 -0.065 0.000 1.163 69 A CA 1.047 53.055 52.037 -0.049 0.000 0.676 69 A CB -0.089 18.880 19.000 -0.052 0.000 0.818 69 A HN 0.396 nan 8.150 nan 0.000 0.453 70 T N -2.210 112.296 114.554 -0.080 0.000 2.918 70 T HA 0.225 4.575 4.350 -0.000 0.000 0.283 70 T C 1.012 175.634 174.700 -0.131 0.000 1.001 70 T CA 0.068 62.090 62.100 -0.131 0.000 1.041 70 T CB 0.980 69.768 68.868 -0.133 0.000 1.028 70 T HN 0.233 nan 8.240 nan 0.000 0.511 71 N N 1.167 119.752 118.700 -0.192 0.000 2.192 71 N HA -0.105 4.635 4.740 -0.000 0.000 0.188 71 N C 0.309 175.765 175.510 -0.090 0.000 1.013 71 N CA 1.388 54.354 53.050 -0.139 0.000 0.863 71 N CB -0.092 38.288 38.487 -0.179 0.000 0.990 71 N HN 0.572 nan 8.380 nan 0.000 0.430 72 Q N 0.013 119.757 119.800 -0.094 0.000 2.337 72 Q HA 0.338 4.678 4.340 -0.000 0.000 0.266 72 Q C -1.209 174.765 176.000 -0.045 0.000 1.023 72 Q CA -0.631 55.141 55.803 -0.052 0.000 0.829 72 Q CB 1.341 30.058 28.738 -0.036 0.000 1.306 72 Q HN 0.086 nan 8.270 nan 0.000 0.449 73 R N 1.823 122.306 120.500 -0.029 0.000 2.399 73 R HA 0.142 4.482 4.340 -0.000 0.000 0.324 73 R C -0.490 175.801 176.300 -0.015 0.000 1.030 73 R CA 0.299 56.385 56.100 -0.023 0.000 0.984 73 R CB -0.038 30.252 30.300 -0.016 0.000 0.961 73 R HN 0.792 nan 8.270 nan 0.000 0.433 74 T N 1.942 116.486 114.554 -0.015 0.000 2.889 74 T HA 0.298 4.648 4.350 -0.000 0.000 0.291 74 T C 0.919 175.618 174.700 -0.001 0.000 0.995 74 T CA -0.779 61.318 62.100 -0.004 0.000 1.092 74 T CB 0.904 69.772 68.868 0.000 0.000 0.954 74 T HN 0.422 nan 8.240 nan 0.000 0.506 75 I N 2.605 123.178 120.570 0.006 0.000 2.752 75 I HA 0.026 4.196 4.170 -0.000 0.000 0.289 75 I C 1.433 177.555 176.117 0.007 0.000 1.197 75 I CA -0.133 61.171 61.300 0.007 0.000 1.432 75 I CB 0.330 38.336 38.000 0.011 0.000 1.359 75 I HN 0.666 nan 8.210 nan 0.000 0.571 76 R N 5.117 125.619 120.500 0.004 0.000 2.538 76 R HA -0.097 4.243 4.340 -0.000 0.000 0.282 76 R C 1.110 177.416 176.300 0.010 0.000 1.009 76 R CA 0.114 56.215 56.100 0.003 0.000 1.063 76 R CB 0.450 30.751 30.300 0.001 0.000 0.945 76 R HN 0.636 nan 8.270 nan 0.000 0.414 77 E N 1.551 121.759 120.200 0.013 0.000 2.160 77 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 77 E C 1.197 177.810 176.600 0.021 0.000 0.991 77 E CA 1.968 58.382 56.400 0.023 0.000 0.810 77 E CB 0.237 29.956 29.700 0.031 0.000 0.742 77 E HN 0.708 nan 8.360 nan 0.000 0.466 78 S N -0.256 115.453 115.700 0.015 0.000 2.383 78 S HA -0.129 4.341 4.470 -0.000 0.000 0.227 78 S C 2.060 176.667 174.600 0.012 0.000 1.026 78 S CA 0.958 59.166 58.200 0.014 0.000 0.981 78 S CB -0.157 63.048 63.200 0.008 0.000 0.818 78 S HN 0.191 nan 8.310 nan 0.000 0.472 79 S N 1.284 116.991 115.700 0.011 0.000 2.365 79 S HA -0.047 4.423 4.470 -0.000 0.000 0.225 79 S C 0.953 175.560 174.600 0.012 0.000 1.039 79 S CA 1.162 59.368 58.200 0.010 0.000 1.033 79 S CB -0.166 63.039 63.200 0.008 0.000 0.887 79 S HN 0.377 nan 8.310 nan 0.000 0.447 80 K N 1.193 121.602 120.400 0.016 0.000 2.270 80 K HA 0.194 4.514 4.320 -0.000 0.000 0.276 80 K C 1.162 177.773 176.600 0.019 0.000 1.023 80 K CA 0.080 56.378 56.287 0.018 0.000 0.955 80 K CB 0.728 33.241 32.500 0.022 0.000 0.975 80 K HN 0.294 nan 8.250 nan 0.000 0.471 81 G N 2.572 111.383 108.800 0.019 0.000 2.807 81 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.207 81 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.207 81 G C 0.255 175.169 174.900 0.024 0.000 1.151 81 G CA 0.544 45.655 45.100 0.019 0.000 0.800 81 G HN 0.606 nan 8.290 nan 0.000 0.523 82 K N -0.910 119.506 120.400 0.027 0.000 2.536 82 K HA 0.551 4.870 4.320 -0.000 0.000 0.269 82 K C -1.291 175.332 176.600 0.039 0.000 0.965 82 K CA -1.162 55.145 56.287 0.033 0.000 0.860 82 K CB 1.354 33.873 32.500 0.032 0.000 1.423 82 K HN -0.094 nan 8.250 nan 0.000 0.438 83 I N 2.684 123.282 120.570 0.046 0.000 2.395 83 I HA 0.026 4.196 4.170 -0.000 0.000 0.289 83 I C 0.864 177.015 176.117 0.057 0.000 1.023 83 I CA -0.242 61.092 61.300 0.057 0.000 1.350 83 I CB 1.644 39.685 38.000 0.068 0.000 1.409 83 I HN 0.872 nan 8.210 nan 0.000 0.507 84 S N 4.527 120.264 115.700 0.062 0.000 2.587 84 S HA 0.104 4.574 4.470 -0.000 0.000 0.260 84 S C 1.328 175.963 174.600 0.059 0.000 1.353 84 S CA -0.050 58.185 58.200 0.059 0.000 0.995 84 S CB 1.147 64.386 63.200 0.064 0.000 0.912 84 S HN 0.820 nan 8.310 nan 0.000 0.568 85 G N 0.742 109.571 108.800 0.049 0.000 2.414 85 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.215 85 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.215 85 G C 1.563 176.486 174.900 0.038 0.000 1.188 85 G CA 0.564 45.689 45.100 0.041 0.000 0.783 85 G HN 0.763 nan 8.290 nan 0.000 0.537 86 R N -0.249 120.277 120.500 0.043 0.000 2.115 86 R HA -0.120 4.220 4.340 -0.000 0.000 0.239 86 R C 2.921 179.235 176.300 0.024 0.000 1.133 86 R CA 2.148 58.266 56.100 0.030 0.000 0.935 86 R CB -0.957 29.378 30.300 0.059 0.000 0.853 86 R HN 0.328 nan 8.270 nan 0.000 0.433 87 T N 1.039 115.652 114.554 0.100 0.000 2.653 87 T HA -0.265 4.085 4.350 -0.000 0.000 0.268 87 T C 1.682 176.430 174.700 0.081 0.000 1.035 87 T CA 1.848 64.044 62.100 0.161 0.000 1.154 87 T CB -0.234 68.756 68.868 0.204 0.000 0.862 87 T HN 0.135 nan 8.240 nan 0.000 0.441 88 M N 1.231 120.869 119.600 0.065 0.000 2.084 88 M HA -0.066 4.414 4.480 -0.000 0.000 0.259 88 M C 2.212 178.524 176.300 0.020 0.000 1.072 88 M CA 1.718 57.049 55.300 0.051 0.000 1.107 88 M CB -0.613 32.017 32.600 0.049 0.000 1.299 88 M HN 0.240 nan 8.290 nan 0.000 0.413 89 E N -0.414 119.788 120.200 0.002 0.000 2.097 89 E HA -0.234 4.116 4.350 -0.000 0.000 0.196 89 E C 1.907 178.473 176.600 -0.057 0.000 1.000 89 E CA 1.899 58.287 56.400 -0.019 0.000 0.804 89 E CB -0.259 29.429 29.700 -0.021 0.000 0.740 89 E HN 0.627 nan 8.360 nan 0.000 0.454 90 I N 0.212 120.714 120.570 -0.114 0.000 2.333 90 I HA -0.235 3.935 4.170 -0.000 0.000 0.246 90 I C 2.554 178.582 176.117 -0.149 0.000 1.106 90 I CA 0.834 62.001 61.300 -0.222 0.000 1.411 90 I CB -0.294 37.370 38.000 -0.560 0.000 1.082 90 I HN 0.155 nan 8.210 nan 0.000 0.420 91 Q N 0.691 120.455 119.800 -0.060 0.000 2.096 91 Q HA -0.218 4.122 4.340 -0.000 0.000 0.204 91 Q C 2.384 178.388 176.000 0.007 0.000 0.982 91 Q CA 1.591 57.408 55.803 0.024 0.000 0.850 91 Q CB -0.115 28.676 28.738 0.089 0.000 0.901 91 Q HN 0.486 nan 8.270 nan 0.000 0.422 92 R N 0.349 120.851 120.500 0.003 0.000 2.075 92 R HA -0.092 4.248 4.340 -0.000 0.000 0.232 92 R C 2.422 178.708 176.300 -0.023 0.000 1.126 92 R CA 0.929 57.031 56.100 0.003 0.000 0.963 92 R CB -0.604 29.708 30.300 0.019 0.000 0.858 92 R HN 0.290 nan 8.270 nan 0.000 0.435 93 L N 1.275 122.477 121.223 -0.035 0.000 2.012 93 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 93 L C 2.308 179.152 176.870 -0.043 0.000 1.073 93 L CA 1.573 56.388 54.840 -0.042 0.000 0.748 93 L CB -0.199 41.825 42.059 -0.058 0.000 0.891 93 L HN 0.184 nan 8.230 nan 0.000 0.431 94 I N -0.474 120.070 120.570 -0.043 0.000 2.226 94 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 94 I C 2.578 178.667 176.117 -0.047 0.000 1.100 94 I CA 1.334 62.618 61.300 -0.026 0.000 1.374 94 I CB -0.957 37.046 38.000 0.005 0.000 1.057 94 I HN 0.370 nan 8.210 nan 0.000 0.413 95 G N 0.462 109.217 108.800 -0.075 0.000 2.404 95 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.215 95 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.215 95 G C 1.791 176.584 174.900 -0.178 0.000 1.174 95 G CA 0.462 45.467 45.100 -0.158 0.000 0.780 95 G HN 0.241 nan 8.290 nan 0.000 0.537 96 R N 0.536 120.965 120.500 -0.118 0.000 2.083 96 R HA -0.082 4.258 4.340 -0.000 0.000 0.237 96 R C 2.876 179.129 176.300 -0.078 0.000 1.137 96 R CA 1.626 57.671 56.100 -0.092 0.000 0.951 96 R CB -0.425 29.849 30.300 -0.043 0.000 0.851 96 R HN 0.302 nan 8.270 nan 0.000 0.434 97 A N 1.141 123.926 122.820 -0.058 0.000 1.851 97 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 97 A C 2.262 179.819 177.584 -0.045 0.000 1.195 97 A CA 1.406 53.418 52.037 -0.042 0.000 0.622 97 A CB -0.745 18.238 19.000 -0.029 0.000 0.831 97 A HN 0.350 nan 8.150 nan 0.000 0.444 98 L N -1.002 120.196 121.223 -0.040 0.000 2.042 98 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 98 L C 2.882 179.726 176.870 -0.043 0.000 1.076 98 L CA 1.649 56.484 54.840 -0.009 0.000 0.749 98 L CB -0.505 41.549 42.059 -0.008 0.000 0.893 98 L HN 0.383 nan 8.230 nan 0.000 0.432 99 R N -0.131 120.300 120.500 -0.114 0.000 2.127 99 R HA -0.150 4.190 4.340 -0.000 0.000 0.238 99 R C 2.245 178.510 176.300 -0.059 0.000 1.134 99 R CA 1.201 57.226 56.100 -0.125 0.000 0.975 99 R CB -0.489 29.682 30.300 -0.214 0.000 0.865 99 R HN 0.359 nan 8.270 nan 0.000 0.447 100 A N 0.898 123.689 122.820 -0.049 0.000 2.178 100 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 100 A C 1.720 179.287 177.584 -0.028 0.000 1.157 100 A CA 1.354 53.373 52.037 -0.031 0.000 0.689 100 A CB -0.066 18.916 19.000 -0.029 0.000 0.787 100 A HN 0.254 nan 8.150 nan 0.000 0.465 101 V N -4.003 115.897 119.914 -0.022 0.000 2.991 101 V HA 0.525 4.645 4.120 -0.000 0.000 0.355 101 V C -0.445 175.658 176.094 0.015 0.000 1.384 101 V CA -0.471 61.820 62.300 -0.015 0.000 1.171 101 V CB -0.011 31.786 31.823 -0.043 0.000 1.190 101 V HN -0.017 nan 8.190 nan 0.000 0.540 102 V N 0.628 120.545 119.914 0.005 0.000 2.623 102 V HA 0.456 4.576 4.120 -0.000 0.000 0.304 102 V C -0.774 175.322 176.094 0.004 0.000 1.054 102 V CA -0.327 61.976 62.300 0.006 0.000 0.882 102 V CB 1.986 33.809 31.823 0.000 0.000 1.002 102 V HN 0.398 nan 8.190 nan 0.000 0.424 103 D N 4.475 124.877 120.400 0.004 0.000 2.441 103 D HA 0.136 4.776 4.640 -0.000 0.000 0.243 103 D C 1.280 177.593 176.300 0.023 0.000 1.257 103 D CA 0.095 54.102 54.000 0.011 0.000 1.027 103 D CB 0.814 41.616 40.800 0.004 0.000 1.084 103 D HN 0.519 nan 8.370 nan 0.000 0.514 104 L N 2.419 123.667 121.223 0.040 0.000 2.263 104 L HA -0.199 4.141 4.340 -0.000 0.000 0.216 104 L C 2.191 179.099 176.870 0.063 0.000 1.111 104 L CA 1.070 55.950 54.840 0.068 0.000 0.773 104 L CB -0.141 41.993 42.059 0.125 0.000 0.906 104 L HN 0.442 nan 8.230 nan 0.000 0.439 105 E N 0.519 120.746 120.200 0.046 0.000 2.033 105 E HA -0.180 4.170 4.350 -0.000 0.000 0.189 105 E C 2.103 178.719 176.600 0.027 0.000 0.979 105 E CA 0.801 57.223 56.400 0.037 0.000 0.802 105 E CB 0.166 29.883 29.700 0.028 0.000 0.763 105 E HN 0.310 nan 8.360 nan 0.000 0.449 106 K N 0.285 120.696 120.400 0.019 0.000 2.280 106 K HA -0.146 4.174 4.320 -0.000 0.000 0.202 106 K C 2.114 178.721 176.600 0.013 0.000 1.047 106 K CA 0.692 56.986 56.287 0.012 0.000 0.942 106 K CB -0.084 32.419 32.500 0.004 0.000 0.739 106 K HN 0.164 nan 8.250 nan 0.000 0.457 107 L N -0.158 121.076 121.223 0.019 0.000 2.093 107 L HA -0.007 4.333 4.340 -0.000 0.000 0.208 107 L C 0.791 177.676 176.870 0.026 0.000 1.085 107 L CA 1.881 56.733 54.840 0.019 0.000 0.755 107 L CB -0.198 41.876 42.059 0.025 0.000 0.904 107 L HN 0.308 nan 8.230 nan 0.000 0.435 108 G N -0.793 108.027 108.800 0.033 0.000 2.422 108 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.607 108 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.607 108 G C -0.136 174.791 174.900 0.044 0.000 1.270 108 G CA -0.035 45.084 45.100 0.033 0.000 0.992 108 G HN 0.179 nan 8.290 nan 0.000 0.499 109 E N 0.277 120.501 120.200 0.040 0.000 2.335 109 E HA 0.144 4.494 4.350 -0.000 0.000 0.191 109 E C 1.444 178.075 176.600 0.051 0.000 1.077 109 E CA -0.075 56.351 56.400 0.044 0.000 1.010 109 E CB -0.157 29.561 29.700 0.030 0.000 1.141 109 E HN 0.561 nan 8.360 nan 0.000 0.452 110 R N -0.982 119.552 120.500 0.057 0.000 2.531 110 R HA 0.431 4.771 4.340 -0.000 0.000 0.260 110 R C -0.205 176.141 176.300 0.078 0.000 1.144 110 R CA -0.593 55.546 56.100 0.066 0.000 1.171 110 R CB 0.924 31.259 30.300 0.057 0.000 1.199 110 R HN -0.145 nan 8.270 nan 0.000 0.594 111 T N 0.511 115.114 114.554 0.082 0.000 2.881 111 T HA 0.470 4.820 4.350 -0.000 0.000 0.290 111 T C -0.761 173.934 174.700 -0.007 0.000 1.000 111 T CA -0.761 61.358 62.100 0.032 0.000 0.978 111 T CB 0.751 69.626 68.868 0.012 0.000 0.997 111 T HN 0.469 nan 8.240 nan 0.000 0.443 112 I N 4.531 125.043 120.570 -0.096 0.000 2.321 112 I HA 0.395 4.565 4.170 -0.000 0.000 0.291 112 I C -0.793 175.232 176.117 -0.153 0.000 0.998 112 I CA -0.755 60.514 61.300 -0.052 0.000 1.227 112 I CB 1.122 39.094 38.000 -0.046 0.000 1.368 112 I HN 0.585 nan 8.210 nan 0.000 0.466 113 W N 7.203 128.517 121.300 0.023 0.000 2.335 113 W HA 0.456 5.116 4.660 -0.000 0.000 0.307 113 W C -0.390 176.142 176.519 0.020 0.000 1.117 113 W CA -0.485 56.875 57.345 0.026 0.000 1.228 113 W CB 0.877 30.359 29.460 0.036 0.000 1.240 113 W HN 0.150 nan 8.180 nan 0.000 0.468 114 I N 4.426 125.118 120.570 0.203 0.000 2.339 114 I HA 0.189 4.359 4.170 -0.000 0.000 0.290 114 I C -0.444 175.779 176.117 0.176 0.000 0.994 114 I CA -0.962 60.426 61.300 0.145 0.000 1.191 114 I CB 1.124 39.169 38.000 0.074 0.000 1.343 114 I HN 0.359 nan 8.210 nan 0.000 0.458 115 D N 6.135 126.628 120.400 0.156 0.000 2.440 115 D HA 0.264 4.904 4.640 -0.000 0.000 0.239 115 D C -0.889 175.479 176.300 0.113 0.000 1.084 115 D CA -0.054 54.029 54.000 0.138 0.000 0.843 115 D CB 2.060 42.928 40.800 0.114 0.000 1.097 115 D HN 0.386 nan 8.370 nan 0.000 0.531 116 C N 2.897 122.272 119.300 0.124 0.000 2.258 116 C HA 0.297 4.757 4.460 -0.000 0.000 0.321 116 C C -0.109 174.887 174.990 0.011 0.000 1.168 116 C CA -0.926 58.160 59.018 0.113 0.000 1.531 116 C CB -0.058 27.811 27.740 0.215 0.000 2.095 116 C HN 0.398 nan 8.230 nan 0.000 0.449 117 D N 2.830 123.216 120.400 -0.023 0.000 2.414 117 D HA 0.223 4.863 4.640 -0.000 0.000 0.232 117 D C -0.412 175.828 176.300 -0.100 0.000 1.070 117 D CA -0.088 53.851 54.000 -0.102 0.000 0.839 117 D CB 2.199 42.974 40.800 -0.041 0.000 1.079 117 D HN 0.226 nan 8.370 nan 0.000 0.521 118 V N 4.014 123.819 119.914 -0.182 0.000 2.439 118 V HA 0.058 4.178 4.120 -0.000 0.000 0.271 118 V C 1.759 177.806 176.094 -0.079 0.000 1.040 118 V CA -0.114 62.120 62.300 -0.109 0.000 1.002 118 V CB 0.586 32.339 31.823 -0.116 0.000 1.000 118 V HN 0.500 nan 8.190 nan 0.000 0.477 119 I N 1.465 122.007 120.570 -0.047 0.000 3.645 119 I HA 0.329 4.499 4.170 -0.000 0.000 0.300 119 I C 0.744 176.842 176.117 -0.030 0.000 1.260 119 I CA 0.548 61.830 61.300 -0.031 0.000 1.365 119 I CB 0.297 38.293 38.000 -0.006 0.000 1.077 119 I HN 0.615 nan 8.210 nan 0.000 0.439 120 Q N 1.909 121.688 119.800 -0.034 0.000 2.296 120 Q HA 0.681 5.021 4.340 -0.000 0.000 0.254 120 Q C -1.685 174.299 176.000 -0.026 0.000 0.936 120 Q CA -0.524 55.260 55.803 -0.031 0.000 0.834 120 Q CB 2.374 31.095 28.738 -0.029 0.000 1.340 120 Q HN 0.430 nan 8.270 nan 0.000 0.428 121 A N 2.960 125.762 122.820 -0.030 0.000 2.318 121 A HA 0.573 4.892 4.320 -0.000 0.000 0.324 121 A C -0.676 176.898 177.584 -0.017 0.000 1.170 121 A CA -0.336 51.693 52.037 -0.012 0.000 0.810 121 A CB 1.076 20.070 19.000 -0.010 0.000 1.198 121 A HN 0.759 nan 8.150 nan 0.000 0.484 122 D N 1.250 121.669 120.400 0.032 0.000 3.118 122 D HA 0.427 5.067 4.640 -0.000 0.000 0.352 122 D C 0.121 176.493 176.300 0.121 0.000 1.498 122 D CA 1.080 55.124 54.000 0.072 0.000 0.759 122 D CB -0.079 40.747 40.800 0.042 0.000 1.251 122 D HN 1.568 nan 8.370 nan 0.000 0.504 123 G N -0.616 108.274 108.800 0.150 0.000 2.719 123 G HA2 0.412 4.372 3.960 -0.000 0.000 0.686 123 G HA3 0.412 4.372 3.960 -0.000 0.000 0.686 123 G C 0.726 175.669 174.900 0.071 0.000 1.201 123 G CA -0.104 45.071 45.100 0.125 0.000 0.768 123 G HN 1.201 nan 8.290 nan 0.000 0.629 124 G N 0.259 109.093 108.800 0.056 0.000 2.323 124 G HA2 0.068 4.028 3.960 -0.000 0.000 0.292 124 G HA3 0.068 4.028 3.960 -0.000 0.000 0.292 124 G C 1.402 176.335 174.900 0.055 0.000 1.040 124 G CA 1.679 46.801 45.100 0.037 0.000 0.942 124 G HN 2.606 nan 8.290 nan 0.000 0.506 125 T N -2.748 111.858 114.554 0.087 0.000 2.978 125 T HA 0.041 4.391 4.350 -0.000 0.000 0.262 125 T C 2.119 176.902 174.700 0.138 0.000 1.063 125 T CA 1.264 63.444 62.100 0.132 0.000 1.140 125 T CB -0.009 68.980 68.868 0.202 0.000 0.886 125 T HN 0.571 nan 8.240 nan 0.000 0.470 126 R N 1.613 122.148 120.500 0.058 0.000 2.080 126 R HA -0.142 4.198 4.340 -0.000 0.000 0.236 126 R C 2.615 178.914 176.300 -0.002 0.000 1.137 126 R CA 2.386 58.462 56.100 -0.040 0.000 0.943 126 R CB -0.913 29.338 30.300 -0.082 0.000 0.846 126 R HN 0.636 nan 8.270 nan 0.000 0.431 127 T N -1.641 112.921 114.554 0.013 0.000 2.770 127 T HA 0.080 4.430 4.350 -0.000 0.000 0.263 127 T C 2.118 176.847 174.700 0.048 0.000 1.039 127 T CA 0.819 62.931 62.100 0.020 0.000 1.142 127 T CB -0.512 68.362 68.868 0.010 0.000 0.868 127 T HN 0.332 nan 8.240 nan 0.000 0.435 128 A N 1.825 124.679 122.820 0.056 0.000 1.948 128 A HA -0.109 4.211 4.320 -0.000 0.000 0.220 128 A C 2.674 180.321 177.584 0.104 0.000 1.177 128 A CA 2.191 54.272 52.037 0.072 0.000 0.636 128 A CB -1.246 17.787 19.000 0.054 0.000 0.815 128 A HN 0.536 nan 8.150 nan 0.000 0.449 129 S N -0.300 115.467 115.700 0.112 0.000 2.356 129 S HA -0.109 4.361 4.470 -0.000 0.000 0.223 129 S C 1.822 176.494 174.600 0.119 0.000 1.032 129 S CA 1.459 59.740 58.200 0.135 0.000 1.005 129 S CB -0.477 62.833 63.200 0.184 0.000 0.867 129 S HN 0.569 nan 8.310 nan 0.000 0.449 130 I N 1.423 122.046 120.570 0.090 0.000 2.179 130 I HA -0.208 3.962 4.170 -0.000 0.000 0.242 130 I C 2.527 178.716 176.117 0.120 0.000 1.088 130 I CA 1.245 62.595 61.300 0.083 0.000 1.357 130 I CB -1.014 37.010 38.000 0.040 0.000 1.051 130 I HN 0.281 nan 8.210 nan 0.000 0.409 131 T N 0.472 115.099 114.554 0.122 0.000 2.665 131 T HA -0.175 4.175 4.350 -0.000 0.000 0.268 131 T C 1.831 176.666 174.700 0.225 0.000 1.035 131 T CA 1.729 63.930 62.100 0.167 0.000 1.151 131 T CB -0.739 68.243 68.868 0.189 0.000 0.862 131 T HN 0.609 nan 8.240 nan 0.000 0.438 132 G N 0.495 109.427 108.800 0.221 0.000 2.464 132 G HA2 0.164 4.124 3.960 -0.000 0.000 0.217 132 G HA3 0.164 4.124 3.960 -0.000 0.000 0.217 132 G C 1.790 176.769 174.900 0.132 0.000 1.138 132 G CA 0.675 45.894 45.100 0.198 0.000 0.793 132 G HN 0.570 nan 8.290 nan 0.000 0.539 133 A N 0.498 123.403 122.820 0.142 0.000 1.972 133 A HA 0.056 4.376 4.320 -0.000 0.000 0.219 133 A C 2.036 179.694 177.584 0.124 0.000 1.169 133 A CA 1.384 53.491 52.037 0.116 0.000 0.635 133 A CB -0.462 18.606 19.000 0.114 0.000 0.810 133 A HN 0.366 nan 8.150 nan 0.000 0.446 134 F N 0.480 120.438 119.950 0.013 0.000 2.039 134 F HA -0.108 4.419 4.527 -0.000 0.000 0.294 134 F C 1.966 177.761 175.800 -0.010 0.000 1.130 134 F CA 1.607 59.610 58.000 0.004 0.000 1.189 134 F CB -0.681 38.333 39.000 0.025 0.000 0.983 134 F HN 0.138 nan 8.300 nan 0.000 0.471 135 L N 0.180 121.351 121.223 -0.086 0.000 2.010 135 L HA -0.363 3.977 4.340 -0.000 0.000 0.219 135 L C 2.749 179.491 176.870 -0.213 0.000 1.077 135 L CA 1.665 56.365 54.840 -0.233 0.000 0.773 135 L CB -1.297 40.620 42.059 -0.237 0.000 0.892 135 L HN 0.358 nan 8.230 nan 0.000 0.436 136 A N -0.566 122.191 122.820 -0.105 0.000 1.865 136 A HA -0.311 4.009 4.320 -0.000 0.000 0.217 136 A C 2.314 179.839 177.584 -0.098 0.000 1.191 136 A CA 2.199 54.200 52.037 -0.062 0.000 0.623 136 A CB -0.635 18.368 19.000 0.006 0.000 0.826 136 A HN 0.492 nan 8.150 nan 0.000 0.444 137 M N -0.428 119.097 119.600 -0.125 0.000 2.149 137 M HA -0.156 4.324 4.480 -0.000 0.000 0.261 137 M C 2.232 178.399 176.300 -0.222 0.000 1.064 137 M CA 1.721 56.939 55.300 -0.136 0.000 1.102 137 M CB -0.294 32.240 32.600 -0.110 0.000 1.369 137 M HN 0.444 nan 8.290 nan 0.000 0.408 138 A N 0.971 123.552 122.820 -0.398 0.000 1.858 138 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 138 A C 1.966 179.423 177.584 -0.213 0.000 1.190 138 A CA 1.881 53.673 52.037 -0.407 0.000 0.617 138 A CB -1.044 17.605 19.000 -0.586 0.000 0.827 138 A HN 0.614 nan 8.150 nan 0.000 0.443 139 I N -0.203 120.267 120.570 -0.168 0.000 2.208 139 I HA -0.327 3.843 4.170 -0.000 0.000 0.245 139 I C 2.996 179.075 176.117 -0.064 0.000 1.097 139 I CA 1.152 62.396 61.300 -0.093 0.000 1.363 139 I CB -0.432 37.528 38.000 -0.065 0.000 1.051 139 I HN 0.389 nan 8.210 nan 0.000 0.413 140 A N 0.983 123.767 122.820 -0.059 0.000 1.883 140 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 140 A C 2.313 179.877 177.584 -0.034 0.000 1.186 140 A CA 1.631 53.651 52.037 -0.028 0.000 0.624 140 A CB -0.810 18.183 19.000 -0.013 0.000 0.822 140 A HN 0.386 nan 8.150 nan 0.000 0.444 141 I N -0.545 119.990 120.570 -0.059 0.000 2.315 141 I HA -0.155 4.015 4.170 -0.000 0.000 0.248 141 I C 2.680 178.765 176.117 -0.052 0.000 1.117 141 I CA 0.901 62.169 61.300 -0.054 0.000 1.404 141 I CB -0.546 37.408 38.000 -0.076 0.000 1.071 141 I HN 0.418 nan 8.210 nan 0.000 0.419 142 G N 1.883 110.642 108.800 -0.067 0.000 2.446 142 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.217 142 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.217 142 G C 1.568 176.449 174.900 -0.032 0.000 1.168 142 G CA 1.131 46.199 45.100 -0.054 0.000 0.771 142 G HN 0.518 nan 8.290 nan 0.000 0.551 143 K N -0.215 120.170 120.400 -0.026 0.000 2.487 143 K HA 0.306 4.626 4.320 -0.000 0.000 0.192 143 K C 1.954 178.549 176.600 -0.008 0.000 1.027 143 K CA 0.121 56.401 56.287 -0.013 0.000 1.054 143 K CB 0.034 32.529 32.500 -0.007 0.000 0.824 143 K HN 0.255 nan 8.250 nan 0.000 0.510 144 L N 1.294 122.510 121.223 -0.011 0.000 2.270 144 L HA 0.152 4.492 4.340 -0.000 0.000 0.210 144 L C 1.863 178.729 176.870 -0.006 0.000 1.104 144 L CA 0.911 55.748 54.840 -0.005 0.000 0.804 144 L CB 0.009 42.065 42.059 -0.005 0.000 0.937 144 L HN 0.205 nan 8.230 nan 0.000 0.450 145 I N -1.026 119.537 120.570 -0.012 0.000 2.133 145 I HA -0.262 3.908 4.170 -0.000 0.000 0.238 145 I C 2.303 178.416 176.117 -0.007 0.000 1.074 145 I CA 0.724 62.017 61.300 -0.011 0.000 1.342 145 I CB -0.358 37.632 38.000 -0.017 0.000 1.053 145 I HN 0.132 nan 8.210 nan 0.000 0.404 146 K N 1.302 121.698 120.400 -0.007 0.000 2.013 146 K HA -0.247 4.073 4.320 -0.000 0.000 0.225 146 K C 1.935 178.534 176.600 -0.001 0.000 1.056 146 K CA 2.081 58.365 56.287 -0.004 0.000 0.971 146 K CB -1.212 31.286 32.500 -0.003 0.000 0.731 146 K HN 0.374 nan 8.250 nan 0.000 0.450 147 A N 0.678 123.498 122.820 0.000 0.000 2.292 147 A HA 0.091 4.411 4.320 -0.000 0.000 0.205 147 A C 1.119 178.704 177.584 0.002 0.000 1.243 147 A CA 1.231 53.269 52.037 0.002 0.000 0.783 147 A CB -1.137 17.866 19.000 0.004 0.000 0.760 147 A HN 0.514 nan 8.150 nan 0.000 0.498 148 G N -1.228 107.572 108.800 0.001 0.000 2.371 148 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.299 148 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.299 148 G C 0.560 175.462 174.900 0.003 0.000 1.014 148 G CA 0.765 45.866 45.100 0.001 0.000 1.097 148 G HN 0.580 nan 8.290 nan 0.000 0.512 149 T N -0.564 113.993 114.554 0.004 0.000 3.044 149 T HA 0.406 4.756 4.350 -0.000 0.000 0.250 149 T C 1.065 175.769 174.700 0.007 0.000 1.081 149 T CA 1.123 63.227 62.100 0.007 0.000 1.040 149 T CB 0.109 68.983 68.868 0.009 0.000 0.962 149 T HN 1.142 nan 8.240 nan 0.000 0.506 150 I N -2.690 117.882 120.570 0.003 0.000 2.827 150 I HA 0.523 4.693 4.170 -0.000 0.000 0.298 150 I C 0.008 176.124 176.117 -0.001 0.000 1.235 150 I CA -1.175 60.127 61.300 0.002 0.000 1.021 150 I CB 2.442 40.442 38.000 0.000 0.000 1.259 150 I HN -0.358 nan 8.210 nan 0.000 0.427 151 K N 1.289 121.689 120.400 -0.001 0.000 2.166 151 K HA 0.124 4.444 4.320 -0.000 0.000 0.201 151 K C 0.570 177.167 176.600 -0.005 0.000 1.052 151 K CA 1.192 57.477 56.287 -0.002 0.000 0.969 151 K CB 0.174 32.673 32.500 -0.000 0.000 0.761 151 K HN 0.864 nan 8.250 nan 0.000 0.459 152 T N -0.637 113.914 114.554 -0.006 0.000 2.912 152 T HA 0.224 4.574 4.350 -0.000 0.000 0.288 152 T C -0.501 174.190 174.700 -0.015 0.000 1.030 152 T CA -1.110 60.984 62.100 -0.010 0.000 1.020 152 T CB 1.604 70.467 68.868 -0.008 0.000 1.056 152 T HN -0.086 nan 8.240 nan 0.000 0.480 153 N N 2.654 121.341 118.700 -0.022 0.000 2.405 153 N HA 0.266 5.006 4.740 -0.000 0.000 0.260 153 N C -1.715 173.776 175.510 -0.033 0.000 1.152 153 N CA -1.985 51.045 53.050 -0.033 0.000 0.948 153 N CB 0.881 39.342 38.487 -0.043 0.000 1.111 153 N HN 0.340 nan 8.380 nan 0.000 0.485 154 P HA 0.002 nan 4.420 nan 0.000 0.221 154 P C -0.041 177.244 177.300 -0.024 0.000 1.150 154 P CA 0.744 63.832 63.100 -0.021 0.000 0.800 154 P CB 0.190 31.882 31.700 -0.014 0.000 0.787 155 I N 0.714 121.261 120.570 -0.039 0.000 2.664 155 I HA -0.043 4.127 4.170 -0.000 0.000 0.284 155 I C 1.403 177.488 176.117 -0.052 0.000 1.154 155 I CA 0.626 61.909 61.300 -0.029 0.000 1.402 155 I CB 0.377 38.345 38.000 -0.053 0.000 1.395 155 I HN 0.008 nan 8.210 nan 0.000 0.545 156 T N 0.798 115.329 114.554 -0.038 0.000 3.145 156 T HA 0.224 4.574 4.350 -0.000 0.000 0.255 156 T C 0.140 174.792 174.700 -0.080 0.000 1.039 156 T CA -0.239 61.828 62.100 -0.054 0.000 0.928 156 T CB -0.021 68.827 68.868 -0.033 0.000 1.029 156 T HN 0.655 nan 8.240 nan 0.000 0.554 157 D N -0.966 119.362 120.400 -0.120 0.000 3.064 157 D HA 0.208 4.848 4.640 -0.000 0.000 0.288 157 D C -1.762 174.383 176.300 -0.257 0.000 1.140 157 D CA -0.629 53.272 54.000 -0.166 0.000 0.725 157 D CB 0.436 41.176 40.800 -0.100 0.000 1.295 157 D HN 0.045 nan 8.370 nan 0.000 0.448 158 F N 0.595 120.444 119.950 -0.169 0.000 2.377 158 F HA 0.648 5.175 4.527 -0.000 0.000 0.328 158 F C 0.442 175.814 175.800 -0.713 0.000 1.094 158 F CA -0.447 57.281 58.000 -0.455 0.000 1.093 158 F CB 0.987 39.874 39.000 -0.188 0.000 1.214 158 F HN 0.149 nan 8.300 nan 0.000 0.518 159 L N 1.879 122.500 121.223 -1.003 0.000 2.388 159 L HA 0.904 5.244 4.340 -0.000 0.000 0.264 159 L C -1.166 175.490 176.870 -0.355 0.000 0.998 159 L CA -0.434 54.049 54.840 -0.595 0.000 0.817 159 L CB 1.806 43.506 42.059 -0.599 0.000 1.338 159 L HN 0.728 nan 8.230 nan 0.000 0.414 160 A N 2.605 125.323 122.820 -0.171 0.000 2.601 160 A HA 1.010 5.330 4.320 -0.000 0.000 0.291 160 A C -1.820 175.738 177.584 -0.043 0.000 1.075 160 A CA -0.014 51.982 52.037 -0.068 0.000 0.671 160 A CB 1.182 20.151 19.000 -0.050 0.000 1.277 160 A HN 1.548 nan 8.150 nan 0.000 0.417 161 A N -0.405 122.410 122.820 -0.008 0.000 2.593 161 A HA 0.955 5.275 4.320 -0.000 0.000 0.290 161 A C -1.440 176.145 177.584 0.000 0.000 1.126 161 A CA -0.243 51.791 52.037 -0.004 0.000 0.695 161 A CB 1.349 20.350 19.000 0.002 0.000 1.290 161 A HN 2.315 nan 8.150 nan 0.000 0.414 162 I N -0.125 120.443 120.570 -0.004 0.000 2.800 162 I HA 0.492 4.662 4.170 -0.000 0.000 0.294 162 I C -0.182 175.925 176.117 -0.017 0.000 1.538 162 I CA 0.312 61.605 61.300 -0.011 0.000 1.010 162 I CB 2.255 40.243 38.000 -0.019 0.000 1.381 162 I HN 0.987 nan 8.210 nan 0.000 0.462 163 S N 5.465 121.151 115.700 -0.024 0.000 2.646 163 S HA 0.922 5.392 4.470 -0.000 0.000 0.276 163 S C -0.599 173.972 174.600 -0.049 0.000 1.222 163 S CA -0.551 57.627 58.200 -0.036 0.000 1.014 163 S CB 1.873 65.053 63.200 -0.034 0.000 0.991 163 S HN 0.936 nan 8.310 nan 0.000 0.533 164 V N 0.089 119.964 119.914 -0.065 0.000 3.147 164 V HA 0.852 4.972 4.120 -0.000 0.000 0.299 164 V C -0.115 175.921 176.094 -0.097 0.000 1.302 164 V CA 0.418 62.671 62.300 -0.077 0.000 1.015 164 V CB 1.931 33.710 31.823 -0.074 0.000 1.086 164 V HN 1.492 nan 8.190 nan 0.000 0.437 165 G N 3.358 112.100 108.800 -0.096 0.000 2.548 165 G HA2 0.623 4.583 3.960 -0.000 0.000 0.301 165 G HA3 0.623 4.583 3.960 -0.000 0.000 0.301 165 G C -2.059 172.789 174.900 -0.086 0.000 1.349 165 G CA -0.575 44.460 45.100 -0.108 0.000 0.792 165 G HN 0.769 nan 8.290 nan 0.000 0.481 166 I N 0.844 121.365 120.570 -0.081 0.000 2.436 166 I HA 0.313 4.483 4.170 -0.000 0.000 0.289 166 I C -1.367 174.725 176.117 -0.041 0.000 1.010 166 I CA -0.586 60.684 61.300 -0.050 0.000 1.098 166 I CB 2.159 40.136 38.000 -0.038 0.000 1.266 166 I HN 0.450 nan 8.210 nan 0.000 0.434 167 D N 5.427 125.808 120.400 -0.032 0.000 2.280 167 D HA 0.169 4.809 4.640 -0.000 0.000 0.236 167 D C 0.938 177.227 176.300 -0.018 0.000 1.082 167 D CA -0.444 53.537 54.000 -0.033 0.000 0.834 167 D CB 1.509 42.284 40.800 -0.043 0.000 1.100 167 D HN 0.305 nan 8.370 nan 0.000 0.486 168 K N 2.680 123.071 120.400 -0.014 0.000 2.169 168 K HA -0.254 4.066 4.320 -0.000 0.000 0.213 168 K C -0.008 176.591 176.600 -0.002 0.000 1.050 168 K CA 1.842 58.126 56.287 -0.005 0.000 0.935 168 K CB -0.011 32.486 32.500 -0.004 0.000 0.722 168 K HN 0.662 nan 8.250 nan 0.000 0.468 169 E N -0.982 119.216 120.200 -0.004 0.000 3.786 169 E HA 0.167 4.517 4.350 -0.000 0.000 0.215 169 E C -0.278 176.321 176.600 -0.002 0.000 1.188 169 E CA -0.132 56.268 56.400 -0.000 0.000 1.248 169 E CB 0.894 30.596 29.700 0.004 0.000 1.260 169 E HN 0.281 nan 8.360 nan 0.000 0.426 170 Q N -0.089 119.709 119.800 -0.002 0.000 1.262 170 Q HA 0.073 4.413 4.340 -0.000 0.000 0.128 170 Q C 0.643 176.650 176.000 0.012 0.000 0.660 170 Q CA 0.497 56.300 55.803 0.000 0.000 0.607 170 Q CB 0.510 29.242 28.738 -0.009 0.000 1.076 170 Q HN 0.502 nan 8.270 nan 0.000 0.323 171 G N 1.456 110.262 108.800 0.010 0.000 2.562 171 G HA2 -0.311 3.648 3.960 -0.000 0.000 0.250 171 G HA3 -0.311 3.648 3.960 -0.000 0.000 0.250 171 G C -0.113 174.801 174.900 0.024 0.000 1.269 171 G CA -0.241 44.872 45.100 0.021 0.000 0.919 171 G HN 0.269 nan 8.290 nan 0.000 0.574 172 I N 0.863 121.460 120.570 0.045 0.000 2.775 172 I HA 0.265 4.435 4.170 -0.000 0.000 0.290 172 I C 0.643 176.769 176.117 0.014 0.000 1.203 172 I CA 0.637 61.950 61.300 0.022 0.000 1.433 172 I CB -0.001 38.019 38.000 0.034 0.000 1.354 172 I HN 0.374 nan 8.210 nan 0.000 0.579 173 L N 6.787 127.985 121.223 -0.043 0.000 2.436 173 L HA 0.445 4.785 4.340 -0.000 0.000 0.268 173 L C -0.842 175.972 176.870 -0.093 0.000 0.974 173 L CA -0.797 54.007 54.840 -0.060 0.000 0.826 173 L CB 2.228 44.257 42.059 -0.050 0.000 1.291 173 L HN 0.403 nan 8.230 nan 0.000 0.406 174 L N 3.451 124.604 121.223 -0.116 0.000 2.289 174 L HA 0.474 4.814 4.340 -0.000 0.000 0.285 174 L C -0.153 176.672 176.870 -0.075 0.000 1.049 174 L CA 0.411 55.187 54.840 -0.107 0.000 0.804 174 L CB 0.978 42.955 42.059 -0.137 0.000 1.195 174 L HN 0.640 nan 8.230 nan 0.000 0.428 175 D N 3.508 123.871 120.400 -0.061 0.000 3.133 175 D HA -0.194 4.446 4.640 -0.000 0.000 0.239 175 D C -0.683 175.592 176.300 -0.042 0.000 1.136 175 D CA 0.757 54.730 54.000 -0.046 0.000 0.898 175 D CB -0.607 40.167 40.800 -0.043 0.000 0.959 175 D HN 0.513 nan 8.370 nan 0.000 0.415 176 L N 0.765 121.961 121.223 -0.045 0.000 2.476 176 L HA 0.266 4.605 4.340 -0.000 0.000 0.264 176 L C 1.521 178.376 176.870 -0.024 0.000 1.224 176 L CA -0.332 54.480 54.840 -0.046 0.000 0.821 176 L CB 0.128 42.152 42.059 -0.059 0.000 1.101 176 L HN 0.426 nan 8.230 nan 0.000 0.488 177 N N -1.356 117.333 118.700 -0.019 0.000 2.890 177 N HA 0.105 4.845 4.740 -0.000 0.000 0.317 177 N C 0.457 175.990 175.510 0.038 0.000 1.355 177 N CA -0.754 52.312 53.050 0.026 0.000 0.803 177 N CB 0.095 38.603 38.487 0.034 0.000 1.465 177 N HN 0.534 nan 8.380 nan 0.000 0.591 178 Y N -0.456 119.841 120.300 -0.006 0.000 2.151 178 Y HA -0.172 4.378 4.550 -0.000 0.000 0.284 178 Y C 2.120 178.019 175.900 -0.002 0.000 1.166 178 Y CA 2.209 60.309 58.100 0.000 0.000 1.163 178 Y CB -0.058 38.407 38.460 0.009 0.000 0.974 178 Y HN 0.767 nan 8.280 nan 0.000 0.511 179 E N -0.223 119.967 120.200 -0.017 0.000 2.031 179 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 179 E C 2.067 178.573 176.600 -0.156 0.000 0.994 179 E CA 1.548 57.897 56.400 -0.085 0.000 0.800 179 E CB -0.058 29.661 29.700 0.031 0.000 0.752 179 E HN 0.657 nan 8.360 nan 0.000 0.447 180 E N 0.646 120.772 120.200 -0.124 0.000 2.038 180 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 180 E C 2.015 178.531 176.600 -0.140 0.000 1.000 180 E CA 1.145 57.468 56.400 -0.129 0.000 0.803 180 E CB -0.226 29.408 29.700 -0.109 0.000 0.750 180 E HN 0.262 nan 8.360 nan 0.000 0.448 181 D N 0.532 120.844 120.400 -0.147 0.000 2.221 181 D HA -0.144 4.495 4.640 -0.000 0.000 0.204 181 D C 2.017 178.197 176.300 -0.200 0.000 0.982 181 D CA 0.885 54.797 54.000 -0.147 0.000 0.857 181 D CB 0.051 40.781 40.800 -0.117 0.000 0.934 181 D HN 0.015 nan 8.370 nan 0.000 0.475 182 S N -0.751 114.763 115.700 -0.311 0.000 2.387 182 S HA -0.089 4.381 4.470 -0.000 0.000 0.226 182 S C 1.851 176.346 174.600 -0.176 0.000 1.026 182 S CA 1.578 59.581 58.200 -0.329 0.000 0.972 182 S CB -0.065 62.818 63.200 -0.529 0.000 0.814 182 S HN 0.382 nan 8.310 nan 0.000 0.477 183 S N 0.207 115.824 115.700 -0.139 0.000 2.539 183 S HA 0.607 5.077 4.470 -0.000 0.000 0.221 183 S C 0.532 175.090 174.600 -0.070 0.000 0.987 183 S CA 0.079 58.228 58.200 -0.085 0.000 0.929 183 S CB 0.119 63.279 63.200 -0.067 0.000 0.832 183 S HN 0.558 nan 8.310 nan 0.000 0.492 184 A N 1.836 124.607 122.820 -0.082 0.000 2.425 184 A HA 0.365 4.685 4.320 -0.000 0.000 0.242 184 A C 1.049 178.602 177.584 -0.051 0.000 1.077 184 A CA -0.263 51.734 52.037 -0.067 0.000 0.781 184 A CB 0.231 19.184 19.000 -0.079 0.000 1.020 184 A HN 0.491 nan 8.150 nan 0.000 0.494 185 E N 0.267 120.444 120.200 -0.038 0.000 2.190 185 E HA 0.058 4.408 4.350 -0.000 0.000 0.191 185 E C -0.524 176.064 176.600 -0.019 0.000 0.978 185 E CA 0.747 57.137 56.400 -0.017 0.000 0.839 185 E CB 0.209 29.910 29.700 0.001 0.000 0.787 185 E HN 0.375 nan 8.360 nan 0.000 0.473 186 V N 2.640 122.521 119.914 -0.055 0.000 2.380 186 V HA 0.150 4.270 4.120 -0.000 0.000 0.286 186 V C -0.465 175.540 176.094 -0.147 0.000 1.015 186 V CA -0.861 61.372 62.300 -0.112 0.000 0.834 186 V CB 1.576 33.290 31.823 -0.182 0.000 1.009 186 V HN 0.029 nan 8.190 nan 0.000 0.428 187 D N 4.244 124.569 120.400 -0.124 0.000 2.313 187 D HA 0.618 5.258 4.640 -0.000 0.000 0.247 187 D C -0.469 175.741 176.300 -0.149 0.000 1.094 187 D CA -0.220 53.713 54.000 -0.112 0.000 0.925 187 D CB 1.692 42.447 40.800 -0.074 0.000 1.188 187 D HN 0.527 nan 8.370 nan 0.000 0.430 188 M N 2.791 122.315 119.600 -0.126 0.000 2.396 188 M HA 0.139 4.619 4.480 -0.000 0.000 0.222 188 M C -1.996 174.255 176.300 -0.082 0.000 0.972 188 M CA -0.608 54.613 55.300 -0.131 0.000 0.887 188 M CB 0.909 33.385 32.600 -0.207 0.000 2.378 188 M HN 0.155 nan 8.290 nan 0.000 0.446 189 N N 3.295 121.961 118.700 -0.057 0.000 2.479 189 N HA 0.594 5.334 4.740 -0.000 0.000 0.285 189 N C -1.250 174.255 175.510 -0.009 0.000 1.075 189 N CA -0.265 52.767 53.050 -0.031 0.000 0.967 189 N CB 2.219 40.690 38.487 -0.027 0.000 1.137 189 N HN 0.392 nan 8.380 nan 0.000 0.472 190 V N 3.179 123.102 119.914 0.015 0.000 2.577 190 V HA 0.502 4.622 4.120 -0.000 0.000 0.303 190 V C -0.114 176.017 176.094 0.062 0.000 1.042 190 V CA -0.693 61.651 62.300 0.072 0.000 0.872 190 V CB 1.746 33.637 31.823 0.114 0.000 0.998 190 V HN 0.477 nan 8.190 nan 0.000 0.423 191 I N 5.623 126.246 120.570 0.087 0.000 2.410 191 I HA 0.592 4.762 4.170 -0.000 0.000 0.286 191 I C -0.275 175.857 176.117 0.025 0.000 1.009 191 I CA -0.174 61.146 61.300 0.034 0.000 1.111 191 I CB 1.660 39.671 38.000 0.019 0.000 1.262 191 I HN 0.480 nan 8.210 nan 0.000 0.443 192 M N 3.800 123.361 119.600 -0.065 0.000 2.775 192 M HA 0.558 5.038 4.480 -0.000 0.000 0.296 192 M C -0.054 176.158 176.300 -0.148 0.000 1.248 192 M CA -0.701 54.507 55.300 -0.153 0.000 0.800 192 M CB 2.697 35.118 32.600 -0.297 0.000 1.765 192 M HN 0.597 nan 8.290 nan 0.000 0.472 193 T N -2.393 112.066 114.554 -0.159 0.000 2.937 193 T HA 0.524 4.874 4.350 -0.000 0.000 0.283 193 T C 0.973 175.616 174.700 -0.094 0.000 1.012 193 T CA -0.299 61.725 62.100 -0.127 0.000 0.997 193 T CB 1.265 70.072 68.868 -0.102 0.000 1.136 193 T HN 0.780 nan 8.240 nan 0.000 0.551 194 G N 0.546 109.332 108.800 -0.022 0.000 2.422 194 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.218 194 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.218 194 G C 1.493 176.385 174.900 -0.012 0.000 1.146 194 G CA 0.851 45.969 45.100 0.031 0.000 0.769 194 G HN 1.031 nan 8.290 nan 0.000 0.547 195 S N 0.185 115.870 115.700 -0.026 0.000 2.803 195 S HA 0.334 4.804 4.470 -0.000 0.000 0.226 195 S C 1.717 176.272 174.600 -0.075 0.000 0.962 195 S CA 0.759 58.937 58.200 -0.038 0.000 0.968 195 S CB -0.574 62.607 63.200 -0.031 0.000 0.786 195 S HN 1.496 nan 8.310 nan 0.000 0.527 196 G N 1.430 110.162 108.800 -0.114 0.000 2.225 196 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.267 196 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.267 196 G C 0.036 174.778 174.900 -0.262 0.000 1.024 196 G CA 0.201 45.191 45.100 -0.183 0.000 0.784 196 G HN 0.648 nan 8.290 nan 0.000 0.507 197 R N -1.411 118.947 120.500 -0.236 0.000 2.828 197 R HA 0.689 5.029 4.340 -0.000 0.000 0.264 197 R C -0.426 175.696 176.300 -0.297 0.000 1.022 197 R CA -0.899 55.073 56.100 -0.214 0.000 1.021 197 R CB 0.984 31.243 30.300 -0.068 0.000 1.163 197 R HN 0.080 nan 8.270 nan 0.000 0.494 198 F N 0.092 120.029 119.950 -0.021 0.000 2.394 198 F HA 0.155 4.682 4.527 -0.000 0.000 0.340 198 F C 1.278 177.062 175.800 -0.027 0.000 1.105 198 F CA -0.403 57.582 58.000 -0.024 0.000 1.124 198 F CB 1.324 40.313 39.000 -0.018 0.000 1.145 198 F HN 0.182 nan 8.300 nan 0.000 0.505 199 V N 0.644 120.647 119.914 0.148 0.000 3.048 199 V HA 0.120 4.240 4.120 -0.000 0.000 0.241 199 V C -0.132 176.006 176.094 0.072 0.000 1.129 199 V CA 0.493 62.834 62.300 0.068 0.000 1.128 199 V CB 0.428 32.258 31.823 0.012 0.000 0.849 199 V HN 0.781 nan 8.190 nan 0.000 0.475 200 E N -0.505 119.753 120.200 0.098 0.000 2.363 200 E HA 0.530 4.880 4.350 -0.000 0.000 0.281 200 E C -2.161 174.477 176.600 0.063 0.000 0.953 200 E CA -0.568 55.866 56.400 0.057 0.000 0.778 200 E CB 2.210 31.924 29.700 0.023 0.000 1.220 200 E HN 0.059 nan 8.360 nan 0.000 0.431 201 L N 3.402 124.626 121.223 0.003 0.000 2.406 201 L HA 0.441 4.781 4.340 -0.000 0.000 0.272 201 L C -1.608 175.242 176.870 -0.033 0.000 0.980 201 L CA -0.072 54.745 54.840 -0.037 0.000 0.831 201 L CB 1.745 43.714 42.059 -0.150 0.000 1.253 201 L HN 0.611 nan 8.230 nan 0.000 0.406 202 Q N 3.786 123.569 119.800 -0.029 0.000 2.337 202 Q HA 0.704 5.044 4.340 -0.000 0.000 0.264 202 Q C -1.230 174.746 176.000 -0.041 0.000 1.007 202 Q CA -0.587 55.202 55.803 -0.024 0.000 0.727 202 Q CB 1.701 30.427 28.738 -0.020 0.000 1.256 202 Q HN 0.840 nan 8.270 nan 0.000 0.467 203 G N 1.346 110.131 108.800 -0.026 0.000 2.566 203 G HA2 0.567 4.527 3.960 -0.000 0.000 0.311 203 G HA3 0.567 4.527 3.960 -0.000 0.000 0.311 203 G C -1.348 173.560 174.900 0.012 0.000 1.322 203 G CA -0.413 44.638 45.100 -0.082 0.000 0.969 203 G HN 0.356 nan 8.290 nan 0.000 0.490 204 T N 0.096 114.630 114.554 -0.034 0.000 2.991 204 T HA 0.611 4.961 4.350 -0.000 0.000 0.303 204 T C 0.142 174.878 174.700 0.060 0.000 1.015 204 T CA -0.074 62.066 62.100 0.068 0.000 1.007 204 T CB 1.205 70.094 68.868 0.035 0.000 1.034 204 T HN 0.914 nan 8.240 nan 0.000 0.446 205 G N 3.230 112.149 108.800 0.198 0.000 2.571 205 G HA2 0.325 4.285 3.960 -0.000 0.000 0.327 205 G HA3 0.325 4.285 3.960 -0.000 0.000 0.327 205 G C 0.563 175.518 174.900 0.091 0.000 1.008 205 G CA -0.365 44.834 45.100 0.167 0.000 1.136 205 G HN 0.903 nan 8.290 nan 0.000 0.444 206 E N 1.855 122.080 120.200 0.042 0.000 2.015 206 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 206 E C 1.716 178.330 176.600 0.024 0.000 0.991 206 E CA 0.911 57.326 56.400 0.025 0.000 0.802 206 E CB 0.161 29.865 29.700 0.006 0.000 0.759 206 E HN 0.441 nan 8.360 nan 0.000 0.447 207 E N 0.897 121.107 120.200 0.018 0.000 1.996 207 E HA -0.082 4.268 4.350 -0.000 0.000 0.197 207 E C 1.214 177.829 176.600 0.026 0.000 1.002 207 E CA 1.106 57.516 56.400 0.015 0.000 0.840 207 E CB -0.613 29.092 29.700 0.008 0.000 0.786 207 E HN 0.321 nan 8.360 nan 0.000 0.469 208 A N 0.462 123.304 122.820 0.037 0.000 3.516 208 A HA 0.493 4.813 4.320 -0.000 0.000 0.164 208 A C 0.409 178.038 177.584 0.075 0.000 1.887 208 A CA 0.502 52.566 52.037 0.045 0.000 0.978 208 A CB 0.173 19.199 19.000 0.043 0.000 1.863 208 A HN 0.352 nan 8.150 nan 0.000 0.697 209 T N -2.609 111.997 114.554 0.087 0.000 2.883 209 T HA 0.655 5.004 4.350 -0.000 0.000 0.301 209 T C -0.677 174.123 174.700 0.167 0.000 1.158 209 T CA -0.529 61.632 62.100 0.103 0.000 1.007 209 T CB 1.132 69.983 68.868 -0.029 0.000 1.186 209 T HN 1.121 nan 8.240 nan 0.000 0.499 210 F N -0.065 119.875 119.950 -0.017 0.000 2.557 210 F HA 0.904 5.431 4.527 -0.000 0.000 0.336 210 F C 0.229 176.019 175.800 -0.016 0.000 1.058 210 F CA -1.314 56.676 58.000 -0.016 0.000 0.988 210 F CB 0.962 39.951 39.000 -0.019 0.000 1.275 210 F HN 0.878 nan 8.300 nan 0.000 0.488 211 S N 0.349 116.108 115.700 0.099 0.000 2.739 211 S HA 0.497 4.967 4.470 -0.000 0.000 0.306 211 S C 0.815 175.448 174.600 0.056 0.000 1.115 211 S CA -0.943 57.256 58.200 -0.002 0.000 0.985 211 S CB 1.767 64.976 63.200 0.015 0.000 1.133 211 S HN 0.678 nan 8.310 nan 0.000 0.541 212 R N 0.620 121.125 120.500 0.008 0.000 2.127 212 R HA -0.078 4.262 4.340 -0.000 0.000 0.238 212 R C 1.974 178.306 176.300 0.053 0.000 1.134 212 R CA 1.658 57.775 56.100 0.028 0.000 0.975 212 R CB -0.715 29.585 30.300 0.000 0.000 0.865 212 R HN 0.847 nan 8.270 nan 0.000 0.447 213 E N 0.321 120.550 120.200 0.048 0.000 2.046 213 E HA -0.146 4.204 4.350 -0.000 0.000 0.190 213 E C 1.334 177.973 176.600 0.065 0.000 0.982 213 E CA 1.070 57.499 56.400 0.047 0.000 0.800 213 E CB 0.143 29.864 29.700 0.035 0.000 0.756 213 E HN 0.205 nan 8.360 nan 0.000 0.449 214 D N 0.765 121.221 120.400 0.093 0.000 2.103 214 D HA -0.207 4.433 4.640 -0.000 0.000 0.190 214 D C 2.039 178.392 176.300 0.089 0.000 0.997 214 D CA 0.753 54.813 54.000 0.100 0.000 0.833 214 D CB -0.552 40.348 40.800 0.167 0.000 0.961 214 D HN 0.109 nan 8.370 nan 0.000 0.447 215 L N 1.738 123.064 121.223 0.172 0.000 1.991 215 L HA -0.229 4.111 4.340 -0.000 0.000 0.221 215 L C 1.609 178.509 176.870 0.050 0.000 1.079 215 L CA 1.850 56.767 54.840 0.129 0.000 0.778 215 L CB -0.843 41.350 42.059 0.223 0.000 0.893 215 L HN 0.010 nan 8.230 nan 0.000 0.437 216 N N -0.269 118.464 118.700 0.055 0.000 2.348 216 N HA -0.139 4.601 4.740 -0.000 0.000 0.185 216 N C 1.637 177.169 175.510 0.037 0.000 1.019 216 N CA 1.255 54.330 53.050 0.041 0.000 0.880 216 N CB -0.375 38.135 38.487 0.039 0.000 0.965 216 N HN 0.638 nan 8.380 nan 0.000 0.437 217 G N 1.603 110.422 108.800 0.032 0.000 2.424 217 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.214 217 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.214 217 G C 1.731 176.634 174.900 0.005 0.000 1.202 217 G CA 0.151 45.265 45.100 0.023 0.000 0.793 217 G HN 0.151 nan 8.290 nan 0.000 0.534 218 L N 0.123 121.336 121.223 -0.016 0.000 1.989 218 L HA -0.097 4.243 4.340 -0.000 0.000 0.211 218 L C 2.974 179.838 176.870 -0.010 0.000 1.071 218 L CA 0.842 55.657 54.840 -0.042 0.000 0.749 218 L CB -0.662 41.338 42.059 -0.098 0.000 0.890 218 L HN 0.163 nan 8.230 nan 0.000 0.431 219 L N -0.199 121.034 121.223 0.018 0.000 2.043 219 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 219 L C 2.658 179.588 176.870 0.099 0.000 1.075 219 L CA 1.545 56.440 54.840 0.092 0.000 0.752 219 L CB -1.143 40.979 42.059 0.105 0.000 0.891 219 L HN 0.378 nan 8.230 nan 0.000 0.432 220 G N -0.396 108.439 108.800 0.058 0.000 2.408 220 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 220 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 220 G C 1.547 176.450 174.900 0.005 0.000 1.150 220 G CA 0.509 45.631 45.100 0.038 0.000 0.776 220 G HN 0.186 nan 8.290 nan 0.000 0.542 221 L N 1.255 122.468 121.223 -0.016 0.000 2.027 221 L HA 0.247 4.587 4.340 -0.000 0.000 0.206 221 L C 3.116 179.957 176.870 -0.049 0.000 1.074 221 L CA 1.993 56.798 54.840 -0.058 0.000 0.745 221 L CB -0.796 41.207 42.059 -0.094 0.000 0.898 221 L HN 0.227 nan 8.230 nan 0.000 0.433 222 A N -0.636 122.170 122.820 -0.024 0.000 1.865 222 A HA -0.325 3.995 4.320 -0.000 0.000 0.217 222 A C 2.300 179.872 177.584 -0.020 0.000 1.191 222 A CA 2.030 54.059 52.037 -0.014 0.000 0.623 222 A CB -0.929 18.087 19.000 0.026 0.000 0.826 222 A HN 0.602 nan 8.150 nan 0.000 0.444 223 E N -0.270 119.925 120.200 -0.009 0.000 2.097 223 E HA -0.282 4.068 4.350 -0.000 0.000 0.196 223 E C 2.140 178.704 176.600 -0.059 0.000 1.000 223 E CA 1.762 58.128 56.400 -0.057 0.000 0.804 223 E CB -0.118 29.553 29.700 -0.049 0.000 0.740 223 E HN 0.529 nan 8.360 nan 0.000 0.454 224 K N -0.013 120.360 120.400 -0.045 0.000 2.026 224 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 224 K C 2.142 178.712 176.600 -0.051 0.000 1.048 224 K CA 1.609 57.868 56.287 -0.046 0.000 0.929 224 K CB -0.627 31.846 32.500 -0.045 0.000 0.713 224 K HN 0.264 nan 8.250 nan 0.000 0.439 225 G N 1.746 110.514 108.800 -0.053 0.000 2.421 225 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.216 225 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.216 225 G C 1.726 176.599 174.900 -0.045 0.000 1.171 225 G CA 0.921 45.991 45.100 -0.050 0.000 0.775 225 G HN 0.318 nan 8.290 nan 0.000 0.543 226 I N 0.164 120.703 120.570 -0.050 0.000 2.264 226 I HA -0.192 3.978 4.170 -0.000 0.000 0.248 226 I C 2.985 179.062 176.117 -0.066 0.000 1.111 226 I CA 0.920 62.187 61.300 -0.056 0.000 1.382 226 I CB -0.178 37.778 38.000 -0.075 0.000 1.060 226 I HN 0.130 nan 8.210 nan 0.000 0.418 227 Q N 0.503 120.261 119.800 -0.070 0.000 2.124 227 Q HA -0.236 4.104 4.340 -0.000 0.000 0.202 227 Q C 2.011 177.973 176.000 -0.064 0.000 0.977 227 Q CA 1.473 57.233 55.803 -0.072 0.000 0.850 227 Q CB -0.284 28.415 28.738 -0.064 0.000 0.901 227 Q HN 0.540 nan 8.270 nan 0.000 0.429 228 E N 0.010 120.180 120.200 -0.049 0.000 2.110 228 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 228 E C 2.059 178.642 176.600 -0.028 0.000 0.988 228 E CA 0.588 56.965 56.400 -0.038 0.000 0.804 228 E CB 0.029 29.709 29.700 -0.034 0.000 0.745 228 E HN 0.262 nan 8.360 nan 0.000 0.458 229 L N 0.511 121.721 121.223 -0.022 0.000 2.027 229 L HA -0.163 4.177 4.340 -0.000 0.000 0.206 229 L C 2.423 179.287 176.870 -0.011 0.000 1.074 229 L CA 0.865 55.716 54.840 0.017 0.000 0.745 229 L CB -0.273 41.803 42.059 0.028 0.000 0.898 229 L HN 0.254 nan 8.230 nan 0.000 0.433 230 I N -0.336 120.181 120.570 -0.088 0.000 2.567 230 I HA -0.276 3.894 4.170 -0.000 0.000 0.257 230 I C 1.906 177.854 176.117 -0.281 0.000 1.184 230 I CA 0.838 62.010 61.300 -0.213 0.000 1.451 230 I CB -0.434 37.435 38.000 -0.219 0.000 1.089 230 I HN 0.305 nan 8.210 nan 0.000 0.441 231 D N 1.470 121.776 120.400 -0.157 0.000 2.075 231 D HA -0.142 4.498 4.640 -0.000 0.000 0.196 231 D C 2.131 178.369 176.300 -0.102 0.000 0.985 231 D CA 1.245 55.163 54.000 -0.136 0.000 0.834 231 D CB -0.223 40.534 40.800 -0.071 0.000 0.987 231 D HN 0.221 nan 8.370 nan 0.000 0.452 232 K N 0.445 120.837 120.400 -0.014 0.000 2.173 232 K HA -0.225 4.095 4.320 -0.000 0.000 0.207 232 K C 2.168 178.802 176.600 0.057 0.000 1.046 232 K CA 1.100 57.439 56.287 0.086 0.000 0.929 232 K CB -0.119 32.504 32.500 0.205 0.000 0.720 232 K HN 0.187 nan 8.250 nan 0.000 0.453 233 Q N 1.008 120.771 119.800 -0.061 0.000 2.079 233 Q HA -0.144 4.196 4.340 -0.000 0.000 0.200 233 Q C 1.707 177.547 176.000 -0.265 0.000 0.974 233 Q CA 1.483 57.151 55.803 -0.225 0.000 0.840 233 Q CB 0.212 28.811 28.738 -0.230 0.000 0.898 233 Q HN 0.214 nan 8.270 nan 0.000 0.430 234 K N 0.235 120.417 120.400 -0.363 0.000 2.025 234 K HA -0.190 4.130 4.320 -0.000 0.000 0.207 234 K C 2.068 178.621 176.600 -0.079 0.000 1.049 234 K CA 1.648 57.765 56.287 -0.283 0.000 0.933 234 K CB -0.086 32.229 32.500 -0.308 0.000 0.714 234 K HN 0.401 nan 8.250 nan 0.000 0.438 235 E N 0.917 121.081 120.200 -0.060 0.000 2.031 235 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 235 E C 2.072 178.670 176.600 -0.003 0.000 0.994 235 E CA 1.435 57.828 56.400 -0.013 0.000 0.800 235 E CB -0.639 29.062 29.700 0.001 0.000 0.752 235 E HN -0.044 nan 8.360 nan 0.000 0.447 236 V N 1.614 121.523 119.914 -0.008 0.000 2.231 236 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 236 V C 2.571 178.646 176.094 -0.032 0.000 1.054 236 V CA 2.032 64.325 62.300 -0.011 0.000 1.015 236 V CB -0.707 31.092 31.823 -0.041 0.000 0.638 236 V HN 0.237 nan 8.190 nan 0.000 0.444 237 L N 0.551 121.742 121.223 -0.053 0.000 2.013 237 L HA -0.030 4.310 4.340 -0.000 0.000 0.212 237 L C 1.943 178.822 176.870 0.014 0.000 1.073 237 L CA 2.379 57.208 54.840 -0.017 0.000 0.753 237 L CB -1.377 40.718 42.059 0.060 0.000 0.890 237 L HN 0.511 nan 8.230 nan 0.000 0.432 238 G N -0.789 108.030 108.800 0.031 0.000 2.987 238 G HA2 -0.515 3.445 3.960 -0.000 0.000 0.363 238 G HA3 -0.515 3.445 3.960 -0.000 0.000 0.363 238 G C 1.000 175.921 174.900 0.036 0.000 1.224 238 G CA 0.977 46.098 45.100 0.035 0.000 1.042 238 G HN 0.463 nan 8.290 nan 0.000 0.644 239 D N 0.202 120.614 120.400 0.020 0.000 2.277 239 D HA 0.166 4.806 4.640 -0.000 0.000 0.209 239 D C 2.610 178.912 176.300 0.004 0.000 0.970 239 D CA 1.063 55.071 54.000 0.014 0.000 0.874 239 D CB -0.709 40.097 40.800 0.010 0.000 0.982 239 D HN 0.353 nan 8.370 nan 0.000 0.504 240 S N 0.203 115.901 115.700 -0.003 0.000 2.448 240 S HA -0.165 4.305 4.470 -0.000 0.000 0.247 240 S C 0.713 175.296 174.600 -0.028 0.000 1.033 240 S CA 0.777 58.967 58.200 -0.018 0.000 1.003 240 S CB -0.104 63.078 63.200 -0.030 0.000 0.786 240 S HN 0.191 nan 8.310 nan 0.000 0.495 241 L N 1.401 122.612 121.223 -0.021 0.000 2.464 241 L HA 0.486 4.826 4.340 -0.000 0.000 0.266 241 L C -2.384 174.477 176.870 -0.015 0.000 0.965 241 L CA -1.854 52.966 54.840 -0.034 0.000 0.833 241 L CB 1.505 43.524 42.059 -0.067 0.000 1.296 241 L HN -0.196 nan 8.230 nan 0.000 0.405 242 P HA 0.000 nan 4.420 nan 0.000 0.216 242 P CA 0.000 63.094 63.100 -0.011 0.000 0.800 242 P CB 0.000 31.692 31.700 -0.014 0.000 0.726