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 1s7d_1_A DATA FIRST_RESID 7 DATA SEQUENCE GKPLTEVEQK AANGVFDDAN VQNRTLSDWD GVWQSVYPLL QSGKLDPVFQ DATA SEQUENCE KKADADKTKT FAEIKDYYHK GYATDIEMIG IEDGIVEFHR NNETTScKYD DATA SEQUENCE YDGYKILTYK SGKKGVRYLF EcKDPESKAP KYIQFSDHII APRKSSHFHI DATA SEQUENCE FMGNDSQQSL LNEMENWPTY YPYQLSSEEV VEEMMSH 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 7 G C 0.000 174.894 174.900 -0.010 0.000 0.946 7 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 8 K N 2.215 122.604 120.400 -0.019 0.000 2.489 8 K HA 0.293 4.613 4.320 -0.000 0.000 0.278 8 K C -2.414 174.178 176.600 -0.013 0.000 1.000 8 K CA -0.800 55.474 56.287 -0.021 0.000 1.012 8 K CB 0.787 33.267 32.500 -0.034 0.000 0.903 8 K HN 0.096 nan 8.250 nan 0.000 0.485 9 P HA 0.127 nan 4.420 nan 0.000 0.275 9 P C -0.246 177.052 177.300 -0.003 0.000 1.276 9 P CA -0.182 62.917 63.100 -0.002 0.000 0.782 9 P CB 0.317 32.017 31.700 0.000 0.000 0.851 10 L N 3.577 124.801 121.223 0.001 0.000 2.654 10 L HA -0.002 4.338 4.340 -0.000 0.000 0.271 10 L C 1.491 178.366 176.870 0.008 0.000 1.169 10 L CA 0.039 54.880 54.840 0.002 0.000 0.947 10 L CB -0.716 41.349 42.059 0.011 0.000 1.232 10 L HN 0.485 nan 8.230 nan 0.000 0.486 11 T N -1.066 113.489 114.554 0.003 0.000 2.716 11 T HA -0.103 4.247 4.350 -0.000 0.000 0.335 11 T C 1.139 175.850 174.700 0.018 0.000 1.081 11 T CA -0.089 62.015 62.100 0.008 0.000 1.073 11 T CB 0.898 69.768 68.868 0.003 0.000 0.993 11 T HN 0.730 nan 8.240 nan 0.000 0.547 12 E N -0.262 119.951 120.200 0.022 0.000 2.085 12 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 12 E C 2.021 178.645 176.600 0.041 0.000 0.994 12 E CA 1.382 57.800 56.400 0.031 0.000 0.801 12 E CB -0.209 29.509 29.700 0.029 0.000 0.743 12 E HN 0.561 nan 8.360 nan 0.000 0.453 13 V N 1.383 121.319 119.914 0.037 0.000 2.261 13 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 13 V C 2.144 178.266 176.094 0.046 0.000 1.047 13 V CA 2.266 64.595 62.300 0.048 0.000 1.015 13 V CB -0.578 31.266 31.823 0.035 0.000 0.642 13 V HN 0.316 nan 8.190 nan 0.000 0.446 14 E N -0.289 119.924 120.200 0.022 0.000 2.085 14 E HA -0.329 4.020 4.350 -0.000 0.000 0.194 14 E C 2.261 178.885 176.600 0.039 0.000 0.994 14 E CA 1.564 57.972 56.400 0.013 0.000 0.801 14 E CB -0.197 29.500 29.700 -0.004 0.000 0.743 14 E HN 0.497 nan 8.360 nan 0.000 0.453 15 Q N 1.516 121.343 119.800 0.044 0.000 2.084 15 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 15 Q C 1.618 177.667 176.000 0.081 0.000 0.978 15 Q CA 1.751 57.588 55.803 0.056 0.000 0.844 15 Q CB 0.067 28.834 28.738 0.048 0.000 0.898 15 Q HN 0.128 nan 8.270 nan 0.000 0.426 16 K N -0.610 119.845 120.400 0.090 0.000 2.167 16 K HA 0.081 4.401 4.320 -0.000 0.000 0.203 16 K C 2.028 178.736 176.600 0.180 0.000 1.052 16 K CA 0.790 57.148 56.287 0.118 0.000 0.956 16 K CB -0.125 32.439 32.500 0.107 0.000 0.735 16 K HN 0.230 nan 8.250 nan 0.000 0.451 17 A N 1.840 124.767 122.820 0.180 0.000 1.902 17 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 17 A C 2.392 180.110 177.584 0.223 0.000 1.181 17 A CA 1.705 53.879 52.037 0.228 0.000 0.623 17 A CB -0.693 18.321 19.000 0.024 0.000 0.818 17 A HN 0.301 nan 8.150 nan 0.000 0.443 18 A N -0.264 122.651 122.820 0.157 0.000 2.131 18 A HA -0.152 4.168 4.320 -0.000 0.000 0.220 18 A C 1.502 179.198 177.584 0.187 0.000 1.158 18 A CA 1.459 53.601 52.037 0.175 0.000 0.665 18 A CB -0.721 18.337 19.000 0.098 0.000 0.795 18 A HN 0.728 nan 8.150 nan 0.000 0.460 19 N N -1.370 117.445 118.700 0.191 0.000 2.214 19 N HA 0.321 5.061 4.740 -0.000 0.000 0.214 19 N C 0.746 176.389 175.510 0.222 0.000 1.132 19 N CA 0.269 53.423 53.050 0.174 0.000 0.856 19 N CB 0.420 38.982 38.487 0.125 0.000 1.020 19 N HN 0.515 nan 8.380 nan 0.000 0.509 20 G N 0.710 109.707 108.800 0.327 0.000 2.143 20 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.248 20 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.248 20 G C -0.231 174.765 174.900 0.159 0.000 0.991 20 G CA -0.115 45.186 45.100 0.336 0.000 0.689 20 G HN 0.175 nan 8.290 nan 0.000 0.522 21 V N 1.062 121.107 119.914 0.218 0.000 2.349 21 V HA 0.814 4.934 4.120 -0.000 0.000 0.284 21 V C -0.133 176.077 176.094 0.193 0.000 1.014 21 V CA -0.105 62.233 62.300 0.063 0.000 0.826 21 V CB 0.511 32.376 31.823 0.072 0.000 1.009 21 V HN 0.942 nan 8.190 nan 0.000 0.431 22 F N 1.274 121.237 119.950 0.022 0.000 2.770 22 F HA 0.630 5.157 4.527 -0.000 0.000 0.313 22 F C -1.126 174.675 175.800 0.002 0.000 1.154 22 F CA -1.211 56.797 58.000 0.014 0.000 0.923 22 F CB 1.164 40.172 39.000 0.014 0.000 1.301 22 F HN 0.246 nan 8.300 nan 0.000 0.449 23 D N 1.742 122.278 120.400 0.228 0.000 2.210 23 D HA 0.161 4.801 4.640 -0.000 0.000 0.249 23 D C 0.230 176.671 176.300 0.235 0.000 1.078 23 D CA -0.078 53.999 54.000 0.128 0.000 0.875 23 D CB 1.703 42.554 40.800 0.086 0.000 1.175 23 D HN 0.551 nan 8.370 nan 0.000 0.440 24 D N 1.813 122.311 120.400 0.163 0.000 2.228 24 D HA -0.167 4.473 4.640 -0.000 0.000 0.203 24 D C 1.714 178.097 176.300 0.138 0.000 0.988 24 D CA 0.822 54.932 54.000 0.184 0.000 0.864 24 D CB 0.040 40.910 40.800 0.117 0.000 0.928 24 D HN 0.484 nan 8.370 nan 0.000 0.469 25 A N 0.529 123.413 122.820 0.106 0.000 2.121 25 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 25 A C 1.760 179.386 177.584 0.070 0.000 1.154 25 A CA 0.834 52.921 52.037 0.082 0.000 0.679 25 A CB -0.123 18.915 19.000 0.063 0.000 0.795 25 A HN 0.104 nan 8.150 nan 0.000 0.458 26 N N -0.275 118.471 118.700 0.077 0.000 2.353 26 N HA 0.077 4.817 4.740 -0.000 0.000 0.185 26 N C -0.004 175.485 175.510 -0.035 0.000 1.098 26 N CA 0.229 53.300 53.050 0.035 0.000 0.872 26 N CB 0.359 38.879 38.487 0.055 0.000 0.970 26 N HN 0.222 nan 8.380 nan 0.000 0.467 27 V N 2.002 121.876 119.914 -0.065 0.000 2.614 27 V HA 0.128 4.248 4.120 -0.000 0.000 0.291 27 V C 0.289 176.288 176.094 -0.158 0.000 1.049 27 V CA 0.017 62.175 62.300 -0.237 0.000 1.038 27 V CB 1.121 32.690 31.823 -0.423 0.000 0.980 27 V HN 0.119 nan 8.190 nan 0.000 0.481 28 Q N 2.676 122.401 119.800 -0.126 0.000 2.451 28 Q HA 0.438 4.778 4.340 -0.000 0.000 0.281 28 Q C -0.892 175.240 176.000 0.219 0.000 1.099 28 Q CA -1.067 54.774 55.803 0.064 0.000 0.806 28 Q CB 2.027 30.789 28.738 0.039 0.000 1.419 28 Q HN 0.661 nan 8.270 nan 0.000 0.427 29 N N 1.382 120.304 118.700 0.371 0.000 2.416 29 N HA 0.179 4.919 4.740 -0.000 0.000 0.246 29 N C -0.611 174.989 175.510 0.149 0.000 1.260 29 N CA 0.512 53.848 53.050 0.476 0.000 0.897 29 N CB 0.621 39.325 38.487 0.362 0.000 1.110 29 N HN 0.316 nan 8.380 nan 0.000 0.439 30 R N -0.494 120.008 120.500 0.003 0.000 2.725 30 R HA 0.346 4.686 4.340 -0.000 0.000 0.277 30 R C -0.218 175.876 176.300 -0.343 0.000 0.987 30 R CA -0.803 55.111 56.100 -0.309 0.000 0.901 30 R CB 1.673 31.558 30.300 -0.691 0.000 1.207 30 R HN 0.606 nan 8.270 nan 0.000 0.463 31 T N -0.726 113.649 114.554 -0.299 0.000 2.899 31 T HA 0.148 4.498 4.350 -0.000 0.000 0.284 31 T C 1.094 175.755 174.700 -0.066 0.000 1.004 31 T CA -0.802 61.193 62.100 -0.175 0.000 1.043 31 T CB 0.982 69.762 68.868 -0.147 0.000 1.013 31 T HN 0.445 nan 8.240 nan 0.000 0.518 32 L N 2.118 123.397 121.223 0.093 0.000 2.127 32 L HA -0.059 4.281 4.340 -0.000 0.000 0.211 32 L C 2.639 179.436 176.870 -0.122 0.000 1.089 32 L CA 2.429 57.244 54.840 -0.042 0.000 0.757 32 L CB -1.132 40.823 42.059 -0.174 0.000 0.899 32 L HN 0.954 nan 8.230 nan 0.000 0.434 33 S N -2.019 113.599 115.700 -0.137 0.000 2.493 33 S HA -0.190 4.279 4.470 -0.000 0.000 0.243 33 S C 1.612 176.052 174.600 -0.267 0.000 0.991 33 S CA 1.094 59.204 58.200 -0.149 0.000 0.957 33 S CB -0.768 62.362 63.200 -0.116 0.000 0.756 33 S HN 0.496 nan 8.310 nan 0.000 0.521 34 D N 0.378 120.465 120.400 -0.521 0.000 2.309 34 D HA -0.016 4.624 4.640 -0.000 0.000 0.212 34 D C 0.685 176.430 176.300 -0.926 0.000 0.968 34 D CA 0.735 54.222 54.000 -0.855 0.000 0.882 34 D CB -0.087 39.858 40.800 -1.425 0.000 0.918 34 D HN 0.647 nan 8.370 nan 0.000 0.503 35 W N 1.002 122.076 121.300 -0.378 0.000 2.846 35 W HA 0.182 4.842 4.660 -0.000 0.000 0.391 35 W C -0.037 176.504 176.519 0.037 0.000 1.011 35 W CA -0.701 56.416 57.345 -0.381 0.000 1.832 35 W CB -0.003 28.791 29.460 -1.111 0.000 1.151 35 W HN -0.190 nan 8.180 nan 0.000 0.582 36 D N 0.823 121.321 120.400 0.164 0.000 2.443 36 D HA 0.314 4.954 4.640 -0.000 0.000 0.234 36 D C 1.023 177.535 176.300 0.353 0.000 1.172 36 D CA 1.833 55.953 54.000 0.198 0.000 0.878 36 D CB 1.033 41.866 40.800 0.055 0.000 1.204 36 D HN 0.160 nan 8.370 nan 0.000 0.453 37 G N -0.786 108.158 108.800 0.240 0.000 2.343 37 G HA2 0.078 4.038 3.960 -0.000 0.000 0.465 37 G HA3 0.078 4.038 3.960 -0.000 0.000 0.465 37 G C -1.495 173.405 174.900 -0.000 0.000 1.282 37 G CA -0.635 44.471 45.100 0.010 0.000 0.996 37 G HN 0.461 nan 8.290 nan 0.000 0.521 38 V N 0.209 119.956 119.914 -0.278 0.000 2.448 38 V HA 0.771 4.891 4.120 -0.000 0.000 0.295 38 V C -0.812 175.146 176.094 -0.226 0.000 1.025 38 V CA -0.308 61.924 62.300 -0.114 0.000 0.859 38 V CB 1.308 33.052 31.823 -0.131 0.000 0.988 38 V HN 0.696 nan 8.190 nan 0.000 0.431 39 W N 2.866 124.244 121.300 0.130 0.000 2.761 39 W HA 0.691 5.351 4.660 -0.000 0.000 0.340 39 W C -0.158 176.524 176.519 0.272 0.000 1.072 39 W CA -0.802 56.672 57.345 0.214 0.000 1.215 39 W CB 1.328 30.921 29.460 0.222 0.000 1.420 39 W HN 0.583 nan 8.180 nan 0.000 0.519 40 Q N 0.770 120.880 119.800 0.515 0.000 2.282 40 Q HA 0.610 4.950 4.340 -0.000 0.000 0.260 40 Q C -0.011 176.143 176.000 0.256 0.000 0.964 40 Q CA -0.831 55.200 55.803 0.380 0.000 0.880 40 Q CB 2.023 30.912 28.738 0.252 0.000 1.286 40 Q HN 0.326 nan 8.270 nan 0.000 0.445 41 S N 1.382 117.146 115.700 0.107 0.000 2.562 41 S HA 0.063 4.533 4.470 -0.000 0.000 0.281 41 S C 0.883 175.349 174.600 -0.224 0.000 1.333 41 S CA -0.222 57.734 58.200 -0.406 0.000 1.052 41 S CB 0.864 63.948 63.200 -0.194 0.000 0.884 41 S HN 0.761 nan 8.310 nan 0.000 0.506 42 V N 3.983 123.689 119.914 -0.347 0.000 3.649 42 V HA 0.160 4.280 4.120 -0.000 0.000 0.275 42 V C 1.568 177.553 176.094 -0.181 0.000 1.281 42 V CA 0.609 62.731 62.300 -0.297 0.000 1.143 42 V CB -1.551 29.979 31.823 -0.489 0.000 0.892 42 V HN 0.922 nan 8.190 nan 0.000 0.441 43 Y N 2.989 123.140 120.300 -0.249 0.000 2.165 43 Y HA 0.011 4.561 4.550 -0.000 0.000 0.286 43 Y C -0.225 175.636 175.900 -0.065 0.000 1.155 43 Y CA 1.817 59.853 58.100 -0.107 0.000 1.164 43 Y CB -1.584 36.819 38.460 -0.094 0.000 0.978 43 Y HN 0.356 nan 8.280 nan 0.000 0.513 44 P HA -0.135 nan 4.420 nan 0.000 0.220 44 P C 1.765 178.977 177.300 -0.146 0.000 1.148 44 P CA 1.576 64.572 63.100 -0.174 0.000 0.803 44 P CB -0.122 31.543 31.700 -0.059 0.000 0.782 45 L N -1.361 119.793 121.223 -0.116 0.000 2.056 45 L HA -0.116 4.224 4.340 -0.000 0.000 0.207 45 L C 2.416 179.248 176.870 -0.065 0.000 1.078 45 L CA 1.122 55.901 54.840 -0.102 0.000 0.749 45 L CB -0.848 41.127 42.059 -0.140 0.000 0.901 45 L HN 0.001 nan 8.230 nan 0.000 0.433 46 L N -0.498 120.709 121.223 -0.026 0.000 2.056 46 L HA -0.222 4.118 4.340 -0.000 0.000 0.207 46 L C 2.636 179.517 176.870 0.019 0.000 1.078 46 L CA 1.318 56.223 54.840 0.108 0.000 0.749 46 L CB -0.156 42.072 42.059 0.282 0.000 0.901 46 L HN 0.303 nan 8.230 nan 0.000 0.433 47 Q N -0.527 119.168 119.800 -0.175 0.000 2.226 47 Q HA -0.151 4.189 4.340 -0.000 0.000 0.204 47 Q C 1.797 177.758 176.000 -0.065 0.000 0.975 47 Q CA 1.610 57.302 55.803 -0.185 0.000 0.866 47 Q CB -0.036 28.480 28.738 -0.369 0.000 0.915 47 Q HN 0.674 nan 8.270 nan 0.000 0.440 48 S N -1.916 113.754 115.700 -0.051 0.000 2.572 48 S HA 0.335 4.805 4.470 -0.000 0.000 0.228 48 S C 1.243 175.849 174.600 0.011 0.000 0.963 48 S CA 0.157 58.345 58.200 -0.021 0.000 0.939 48 S CB 0.876 64.053 63.200 -0.038 0.000 0.804 48 S HN 0.465 nan 8.310 nan 0.000 0.480 49 G N 2.351 111.180 108.800 0.048 0.000 2.184 49 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.264 49 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.264 49 G C 0.978 175.901 174.900 0.038 0.000 0.975 49 G CA 0.499 45.653 45.100 0.089 0.000 0.642 49 G HN 0.465 nan 8.290 nan 0.000 0.536 50 K N -0.063 120.327 120.400 -0.017 0.000 2.281 50 K HA 0.089 4.409 4.320 -0.000 0.000 0.203 50 K C 2.089 178.613 176.600 -0.127 0.000 1.046 50 K CA 1.069 57.315 56.287 -0.069 0.000 0.938 50 K CB -0.139 32.307 32.500 -0.091 0.000 0.737 50 K HN 0.566 nan 8.250 nan 0.000 0.458 51 L N 0.515 121.647 121.223 -0.151 0.000 2.667 51 L HA 0.059 4.398 4.340 -0.000 0.000 0.232 51 L C 0.869 177.380 176.870 -0.599 0.000 1.138 51 L CA -0.196 54.405 54.840 -0.398 0.000 0.921 51 L CB 0.006 41.787 42.059 -0.463 0.000 1.180 51 L HN -0.100 nan 8.230 nan 0.000 0.487 52 D N 1.269 121.592 120.400 -0.129 0.000 2.149 52 D HA -0.129 4.511 4.640 -0.000 0.000 0.198 52 D C -0.516 175.853 176.300 0.115 0.000 0.990 52 D CA 1.319 55.432 54.000 0.190 0.000 0.839 52 D CB -0.977 40.057 40.800 0.390 0.000 0.948 52 D HN 0.207 nan 8.370 nan 0.000 0.460 53 P HA -0.117 nan 4.420 nan 0.000 0.216 53 P C 1.663 178.922 177.300 -0.069 0.000 1.153 53 P CA 0.771 63.855 63.100 -0.027 0.000 0.858 53 P CB 0.111 31.767 31.700 -0.073 0.000 0.789 54 V N -1.453 118.306 119.914 -0.258 0.000 2.407 54 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 54 V C 2.063 178.083 176.094 -0.123 0.000 1.055 54 V CA 1.788 63.919 62.300 -0.282 0.000 1.049 54 V CB -1.401 30.129 31.823 -0.488 0.000 0.662 54 V HN -0.014 nan 8.190 nan 0.000 0.455 55 F N 0.376 120.351 119.950 0.042 0.000 2.259 55 F HA -0.057 4.470 4.527 -0.000 0.000 0.298 55 F C 2.523 178.426 175.800 0.172 0.000 1.088 55 F CA 0.647 58.662 58.000 0.025 0.000 1.358 55 F CB -1.123 37.751 39.000 -0.211 0.000 1.040 55 F HN 0.183 nan 8.300 nan 0.000 0.505 56 Q N 0.458 120.532 119.800 0.458 0.000 2.050 56 Q HA -0.227 4.113 4.340 -0.000 0.000 0.202 56 Q C 2.294 178.420 176.000 0.209 0.000 0.980 56 Q CA 1.679 57.717 55.803 0.392 0.000 0.840 56 Q CB -0.319 28.560 28.738 0.234 0.000 0.898 56 Q HN 0.403 nan 8.270 nan 0.000 0.424 57 K N 1.423 121.902 120.400 0.133 0.000 2.057 57 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 57 K C 1.744 178.401 176.600 0.094 0.000 1.049 57 K CA 1.268 57.603 56.287 0.081 0.000 0.931 57 K CB 0.099 32.619 32.500 0.032 0.000 0.714 57 K HN 0.018 nan 8.250 nan 0.000 0.440 58 K N -0.180 120.296 120.400 0.125 0.000 2.283 58 K HA -0.059 4.261 4.320 -0.000 0.000 0.202 58 K C 1.912 178.584 176.600 0.120 0.000 1.048 58 K CA 0.983 57.347 56.287 0.128 0.000 0.948 58 K CB 0.056 32.670 32.500 0.189 0.000 0.742 58 K HN 0.202 nan 8.250 nan 0.000 0.458 59 A N 1.247 124.159 122.820 0.153 0.000 2.081 59 A HA -0.054 4.266 4.320 -0.000 0.000 0.214 59 A C 1.010 178.658 177.584 0.106 0.000 1.158 59 A CA 0.850 52.970 52.037 0.138 0.000 0.724 59 A CB 0.158 19.286 19.000 0.212 0.000 0.826 59 A HN 0.082 nan 8.150 nan 0.000 0.463 60 D N -0.318 120.141 120.400 0.098 0.000 2.319 60 D HA 0.363 5.003 4.640 -0.000 0.000 0.230 60 D C 1.163 177.493 176.300 0.051 0.000 1.094 60 D CA 0.903 54.944 54.000 0.068 0.000 0.856 60 D CB 0.650 41.486 40.800 0.060 0.000 0.915 60 D HN 0.446 nan 8.370 nan 0.000 0.517 61 A N -0.270 122.582 122.820 0.052 0.000 2.141 61 A HA 0.026 4.346 4.320 -0.000 0.000 0.196 61 A C 0.635 178.238 177.584 0.033 0.000 1.502 61 A CA -0.190 51.871 52.037 0.039 0.000 1.075 61 A CB 0.765 19.789 19.000 0.040 0.000 1.217 61 A HN -0.011 nan 8.150 nan 0.000 0.477 62 D N 1.804 122.226 120.400 0.036 0.000 2.317 62 D HA 0.276 4.916 4.640 -0.000 0.000 0.234 62 D C -0.736 175.575 176.300 0.019 0.000 1.112 62 D CA -0.115 53.897 54.000 0.021 0.000 0.840 62 D CB 0.735 41.543 40.800 0.014 0.000 1.078 62 D HN -0.081 nan 8.370 nan 0.000 0.486 63 K N 1.701 122.108 120.400 0.011 0.000 2.185 63 K HA 0.192 4.512 4.320 -0.000 0.000 0.271 63 K C 1.157 177.758 176.600 0.002 0.000 1.013 63 K CA -0.081 56.212 56.287 0.011 0.000 0.943 63 K CB 0.728 33.233 32.500 0.009 0.000 0.998 63 K HN 0.719 nan 8.250 nan 0.000 0.468 64 T N -1.842 112.715 114.554 0.005 0.000 6.424 64 T HA -0.146 4.204 4.350 -0.000 0.000 0.279 64 T C -0.023 174.673 174.700 -0.006 0.000 2.176 64 T CA 0.865 62.964 62.100 -0.002 0.000 3.628 64 T CB -0.955 67.906 68.868 -0.010 0.000 1.165 64 T HN 0.502 nan 8.240 nan 0.000 1.080 65 K N 2.995 123.395 120.400 -0.000 0.000 2.413 65 K HA 0.606 4.926 4.320 -0.000 0.000 0.257 65 K C 0.496 177.114 176.600 0.030 0.000 0.946 65 K CA 0.107 56.392 56.287 -0.003 0.000 0.823 65 K CB 1.932 34.418 32.500 -0.024 0.000 1.109 65 K HN 0.694 nan 8.250 nan 0.000 0.427 66 T N -0.940 113.637 114.554 0.038 0.000 2.927 66 T HA 0.256 4.606 4.350 -0.000 0.000 0.281 66 T C 1.391 176.162 174.700 0.119 0.000 0.998 66 T CA -0.721 61.433 62.100 0.089 0.000 1.019 66 T CB 0.590 69.511 68.868 0.087 0.000 1.061 66 T HN 0.425 nan 8.240 nan 0.000 0.518 67 F N 1.946 121.923 119.950 0.045 0.000 2.045 67 F HA -0.152 4.375 4.527 -0.000 0.000 0.297 67 F C 2.576 178.399 175.800 0.039 0.000 1.114 67 F CA 2.548 60.591 58.000 0.072 0.000 1.207 67 F CB -1.037 38.011 39.000 0.079 0.000 0.964 67 F HN 0.754 nan 8.300 nan 0.000 0.486 68 A N -0.136 122.772 122.820 0.147 0.000 1.908 68 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 68 A C 2.090 179.611 177.584 -0.106 0.000 1.181 68 A CA 2.004 54.040 52.037 -0.001 0.000 0.627 68 A CB -0.990 18.076 19.000 0.110 0.000 0.818 68 A HN 0.653 nan 8.150 nan 0.000 0.445 69 E N -0.419 119.748 120.200 -0.055 0.000 2.077 69 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 69 E C 1.910 178.450 176.600 -0.099 0.000 0.989 69 E CA 1.211 57.574 56.400 -0.062 0.000 0.800 69 E CB -0.280 29.399 29.700 -0.034 0.000 0.746 69 E HN 0.703 nan 8.360 nan 0.000 0.452 70 I N 1.163 121.653 120.570 -0.133 0.000 2.202 70 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 70 I C 2.619 178.559 176.117 -0.296 0.000 1.091 70 I CA 1.108 62.328 61.300 -0.132 0.000 1.368 70 I CB -0.175 37.790 38.000 -0.059 0.000 1.058 70 I HN 0.020 nan 8.210 nan 0.000 0.410 71 K N 0.624 120.655 120.400 -0.615 0.000 2.147 71 K HA -0.263 4.057 4.320 -0.000 0.000 0.205 71 K C 1.908 178.270 176.600 -0.397 0.000 1.049 71 K CA 1.666 57.411 56.287 -0.903 0.000 0.936 71 K CB -0.115 31.876 32.500 -0.848 0.000 0.722 71 K HN 0.264 nan 8.250 nan 0.000 0.446 72 D N -0.488 119.772 120.400 -0.233 0.000 2.178 72 D HA -0.174 4.465 4.640 -0.000 0.000 0.202 72 D C 1.706 177.944 176.300 -0.103 0.000 0.974 72 D CA 0.763 54.682 54.000 -0.135 0.000 0.841 72 D CB 0.031 40.762 40.800 -0.115 0.000 0.953 72 D HN 0.288 nan 8.370 nan 0.000 0.478 73 Y N 0.226 120.377 120.300 -0.248 0.000 2.145 73 Y HA -0.258 4.291 4.550 -0.000 0.000 0.286 73 Y C 1.718 177.366 175.900 -0.421 0.000 1.145 73 Y CA 1.630 59.550 58.100 -0.300 0.000 1.148 73 Y CB -0.556 37.714 38.460 -0.317 0.000 0.981 73 Y HN -0.051 nan 8.280 nan 0.000 0.507 74 Y N -1.036 119.068 120.300 -0.328 0.000 2.457 74 Y HA -0.136 4.414 4.550 -0.000 0.000 0.292 74 Y C 2.791 178.425 175.900 -0.443 0.000 1.125 74 Y CA 1.444 59.212 58.100 -0.552 0.000 1.254 74 Y CB -0.647 37.573 38.460 -0.400 0.000 1.012 74 Y HN 0.324 nan 8.280 nan 0.000 0.555 75 H N 0.825 119.784 119.070 -0.185 0.000 2.387 75 H HA -0.103 4.453 4.556 -0.000 0.000 0.299 75 H C 1.598 176.837 175.328 -0.148 0.000 1.090 75 H CA 1.666 57.709 56.048 -0.009 0.000 1.332 75 H CB 0.328 30.082 29.762 -0.014 0.000 1.386 75 H HN 0.294 nan 8.280 nan 0.000 0.516 76 K N -0.564 119.749 120.400 -0.145 0.000 2.062 76 K HA -0.022 4.298 4.320 -0.000 0.000 0.205 76 K C 2.436 178.636 176.600 -0.666 0.000 1.051 76 K CA 0.762 56.861 56.287 -0.314 0.000 0.941 76 K CB -0.125 32.176 32.500 -0.332 0.000 0.719 76 K HN 0.276 nan 8.250 nan 0.000 0.440 77 G N 0.458 108.606 108.800 -1.087 0.000 2.418 77 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 77 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 77 G C 1.057 175.342 174.900 -1.025 0.000 1.158 77 G CA 0.790 44.733 45.100 -1.928 0.000 0.771 77 G HN 0.196 nan 8.290 nan 0.000 0.545 78 Y N 1.089 121.098 120.300 -0.485 0.000 2.490 78 Y HA 0.496 5.046 4.550 -0.000 0.000 0.285 78 Y C 2.106 177.635 175.900 -0.618 0.000 1.117 78 Y CA -0.930 57.008 58.100 -0.270 0.000 1.262 78 Y CB -0.792 37.706 38.460 0.063 0.000 1.043 78 Y HN 0.201 nan 8.280 nan 0.000 0.553 79 A N 1.016 123.345 122.820 -0.819 0.000 2.583 79 A HA 0.273 4.593 4.320 -0.000 0.000 0.249 79 A C 0.707 177.855 177.584 -0.727 0.000 1.035 79 A CA 1.658 52.884 52.037 -1.352 0.000 0.777 79 A CB -0.494 18.051 19.000 -0.759 0.000 0.942 79 A HN 0.284 nan 8.150 nan 0.000 0.516 80 T N 0.434 114.600 114.554 -0.646 0.000 2.893 80 T HA 0.400 4.750 4.350 -0.000 0.000 0.337 80 T C -0.293 174.400 174.700 -0.012 0.000 1.587 80 T CA 0.090 62.074 62.100 -0.193 0.000 1.066 80 T CB 1.110 69.944 68.868 -0.056 0.000 1.414 80 T HN 0.743 nan 8.240 nan 0.000 0.488 81 D N 2.122 122.553 120.400 0.052 0.000 2.369 81 D HA 0.138 4.778 4.640 -0.000 0.000 0.211 81 D C 0.579 176.972 176.300 0.155 0.000 1.077 81 D CA -0.045 54.020 54.000 0.108 0.000 0.842 81 D CB 0.042 40.889 40.800 0.078 0.000 0.947 81 D HN 0.574 nan 8.370 nan 0.000 0.509 82 I N 2.461 123.149 120.570 0.196 0.000 2.241 82 I HA 0.051 4.221 4.170 -0.000 0.000 0.294 82 I C 1.633 177.968 176.117 0.363 0.000 1.145 82 I CA -0.346 61.127 61.300 0.288 0.000 1.261 82 I CB 0.704 38.903 38.000 0.332 0.000 1.475 82 I HN 0.001 nan 8.210 nan 0.000 0.533 83 E N 5.531 125.905 120.200 0.289 0.000 2.204 83 E HA -0.090 4.260 4.350 -0.000 0.000 0.194 83 E C 0.623 177.408 176.600 0.308 0.000 0.989 83 E CA 0.877 57.433 56.400 0.261 0.000 0.824 83 E CB 0.542 30.354 29.700 0.187 0.000 0.756 83 E HN 0.547 nan 8.360 nan 0.000 0.477 84 M N 0.599 120.372 119.600 0.289 0.000 2.470 84 M HA 0.476 4.956 4.480 -0.000 0.000 0.285 84 M C -1.999 174.376 176.300 0.125 0.000 1.213 84 M CA -0.643 54.756 55.300 0.164 0.000 0.901 84 M CB 2.447 34.945 32.600 -0.171 0.000 1.718 84 M HN -0.026 nan 8.290 nan 0.000 0.469 85 I N 1.825 122.448 120.570 0.087 0.000 2.533 85 I HA 0.615 4.785 4.170 -0.000 0.000 0.290 85 I C -0.190 176.007 176.117 0.134 0.000 1.056 85 I CA -0.839 60.467 61.300 0.010 0.000 1.057 85 I CB 2.363 40.231 38.000 -0.219 0.000 1.240 85 I HN 0.807 nan 8.210 nan 0.000 0.423 86 G N 6.877 115.725 108.800 0.080 0.000 2.478 86 G HA2 0.781 4.741 3.960 -0.000 0.000 0.317 86 G HA3 0.781 4.741 3.960 -0.000 0.000 0.317 86 G C -1.009 173.936 174.900 0.075 0.000 1.259 86 G CA -0.357 44.819 45.100 0.127 0.000 0.933 86 G HN 0.451 nan 8.290 nan 0.000 0.478 87 I N 1.545 122.205 120.570 0.149 0.000 2.447 87 I HA 0.528 4.698 4.170 -0.000 0.000 0.287 87 I C -0.564 175.600 176.117 0.079 0.000 1.023 87 I CA -0.570 60.780 61.300 0.084 0.000 1.083 87 I CB 2.263 40.319 38.000 0.093 0.000 1.245 87 I HN 0.573 nan 8.210 nan 0.000 0.434 88 E N 6.495 126.718 120.200 0.038 0.000 2.422 88 E HA 0.119 4.468 4.350 -0.000 0.000 0.289 88 E C -1.377 175.235 176.600 0.020 0.000 0.985 88 E CA -0.521 55.896 56.400 0.028 0.000 0.812 88 E CB 1.558 31.274 29.700 0.027 0.000 1.226 88 E HN 0.648 nan 8.360 nan 0.000 0.419 89 D N 3.171 123.579 120.400 0.013 0.000 2.686 89 D HA -0.223 4.417 4.640 -0.000 0.000 0.235 89 D C 0.807 177.124 176.300 0.028 0.000 1.160 89 D CA 1.957 55.967 54.000 0.015 0.000 0.645 89 D CB -1.405 39.404 40.800 0.014 0.000 1.039 89 D HN 1.059 nan 8.370 nan 0.000 0.423 90 G N -1.369 107.449 108.800 0.031 0.000 2.184 90 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.264 90 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.264 90 G C 0.269 175.218 174.900 0.082 0.000 0.975 90 G CA 0.473 45.609 45.100 0.060 0.000 0.642 90 G HN 0.475 nan 8.290 nan 0.000 0.536 91 I N 0.458 121.064 120.570 0.060 0.000 2.460 91 I HA 0.620 4.790 4.170 -0.000 0.000 0.298 91 I C 0.284 176.440 176.117 0.064 0.000 0.989 91 I CA -1.043 60.304 61.300 0.078 0.000 1.173 91 I CB 2.139 40.166 38.000 0.045 0.000 1.338 91 I HN -0.069 nan 8.210 nan 0.000 0.456 92 V N 4.999 124.984 119.914 0.118 0.000 2.448 92 V HA 0.453 4.573 4.120 -0.000 0.000 0.295 92 V C -0.284 175.701 176.094 -0.181 0.000 1.025 92 V CA -0.715 61.540 62.300 -0.074 0.000 0.859 92 V CB 1.584 33.333 31.823 -0.123 0.000 0.988 92 V HN 0.727 nan 8.190 nan 0.000 0.431 93 E N 3.669 123.688 120.200 -0.302 0.000 2.187 93 E HA 0.583 4.933 4.350 -0.000 0.000 0.268 93 E C -1.808 174.608 176.600 -0.307 0.000 0.896 93 E CA -0.594 55.694 56.400 -0.187 0.000 0.766 93 E CB 1.404 31.092 29.700 -0.020 0.000 1.142 93 E HN 0.532 nan 8.360 nan 0.000 0.408 94 F N 3.191 123.196 119.950 0.093 0.000 2.426 94 F HA 0.308 4.835 4.527 -0.000 0.000 0.348 94 F C 0.231 176.085 175.800 0.091 0.000 1.124 94 F CA -0.759 57.318 58.000 0.129 0.000 1.008 94 F CB 1.182 40.224 39.000 0.071 0.000 1.139 94 F HN 0.364 nan 8.300 nan 0.000 0.452 95 H N 4.118 123.308 119.070 0.199 0.000 2.640 95 H HA 0.298 4.854 4.556 -0.000 0.000 0.297 95 H C 0.546 175.970 175.328 0.160 0.000 1.073 95 H CA -0.371 55.765 56.048 0.147 0.000 1.305 95 H CB 1.832 31.657 29.762 0.106 0.000 1.404 95 H HN 0.738 nan 8.280 nan 0.000 0.459 96 R N 2.968 123.591 120.500 0.205 0.000 1.855 96 R HA -0.005 4.335 4.340 -0.000 0.000 0.168 96 R C 0.052 176.430 176.300 0.130 0.000 1.791 96 R CA 0.111 56.306 56.100 0.158 0.000 1.428 96 R CB 0.199 30.563 30.300 0.108 0.000 1.037 96 R HN 0.380 nan 8.270 nan 0.000 0.483 97 N N 0.612 119.368 118.700 0.094 0.000 2.976 97 N HA 0.205 4.945 4.740 -0.000 0.000 0.255 97 N C -1.442 174.109 175.510 0.068 0.000 1.312 97 N CA -0.085 53.012 53.050 0.079 0.000 0.897 97 N CB -0.220 38.303 38.487 0.060 0.000 1.184 97 N HN 0.567 nan 8.380 nan 0.000 0.497 98 N N -0.658 118.091 118.700 0.082 0.000 2.900 98 N HA -0.256 4.484 4.740 -0.000 0.000 0.240 98 N C -0.768 174.769 175.510 0.046 0.000 0.953 98 N CA 0.883 53.974 53.050 0.068 0.000 0.950 98 N CB -0.458 38.060 38.487 0.052 0.000 1.102 98 N HN 0.658 nan 8.380 nan 0.000 0.593 99 E N 1.211 121.435 120.200 0.040 0.000 2.281 99 E HA 0.516 4.866 4.350 -0.000 0.000 0.262 99 E C -0.685 175.902 176.600 -0.021 0.000 0.933 99 E CA -0.111 56.295 56.400 0.010 0.000 0.809 99 E CB 2.035 31.745 29.700 0.018 0.000 1.242 99 E HN 0.161 nan 8.360 nan 0.000 0.418 100 T N -0.912 113.606 114.554 -0.059 0.000 2.903 100 T HA 0.624 4.974 4.350 -0.000 0.000 0.299 100 T C -0.481 174.205 174.700 -0.025 0.000 1.093 100 T CA -0.692 61.340 62.100 -0.113 0.000 1.002 100 T CB 1.513 70.191 68.868 -0.317 0.000 1.127 100 T HN 0.503 nan 8.240 nan 0.000 0.488 101 T N -1.341 113.245 114.554 0.052 0.000 2.903 101 T HA 0.872 5.222 4.350 -0.000 0.000 0.299 101 T C -0.464 174.362 174.700 0.211 0.000 1.093 101 T CA -0.410 61.754 62.100 0.106 0.000 1.002 101 T CB 1.607 70.538 68.868 0.105 0.000 1.127 101 T HN 1.709 nan 8.240 nan 0.000 0.488 102 S N -0.015 115.784 115.700 0.166 0.000 2.611 102 S HA 0.787 5.257 4.470 -0.000 0.000 0.268 102 S C -1.150 173.506 174.600 0.093 0.000 1.156 102 S CA -0.830 57.485 58.200 0.190 0.000 0.817 102 S CB 1.463 64.710 63.200 0.080 0.000 1.122 102 S HN 1.619 nan 8.310 nan 0.000 0.466 103 c N 0.762 119.396 118.600 0.057 0.000 3.285 103 c HA 0.803 5.373 4.570 -0.000 0.000 0.325 103 c C -1.700 172.308 174.090 -0.137 0.000 1.304 103 c CA -0.548 55.681 56.329 -0.166 0.000 1.319 103 c CB 1.463 43.663 42.510 -0.517 0.000 1.640 103 c HN 1.248 nan 8.230 nan 0.000 0.477 104 K N 2.926 123.246 120.400 -0.133 0.000 2.244 104 K HA 0.471 4.791 4.320 -0.000 0.000 0.263 104 K C -1.241 175.350 176.600 -0.015 0.000 1.103 104 K CA -0.045 56.235 56.287 -0.011 0.000 0.966 104 K CB -0.562 31.941 32.500 0.005 0.000 1.429 104 K HN 0.568 nan 8.250 nan 0.000 0.434 105 Y N 1.739 122.119 120.300 0.133 0.000 2.597 105 Y HA 0.037 4.587 4.550 -0.000 0.000 0.336 105 Y C 0.581 176.679 175.900 0.330 0.000 1.216 105 Y CA 0.490 58.727 58.100 0.229 0.000 1.463 105 Y CB 0.598 39.215 38.460 0.262 0.000 1.303 105 Y HN 0.510 nan 8.280 nan 0.000 0.576 106 D N 1.980 122.662 120.400 0.471 0.000 2.198 106 D HA 0.048 4.687 4.640 -0.000 0.000 0.245 106 D C -0.824 175.723 176.300 0.411 0.000 1.079 106 D CA -0.404 53.821 54.000 0.375 0.000 0.854 106 D CB 1.007 41.931 40.800 0.206 0.000 1.148 106 D HN 0.413 nan 8.370 nan 0.000 0.456 107 Y N 1.540 121.926 120.300 0.142 0.000 2.411 107 Y HA 0.100 4.650 4.550 -0.000 0.000 0.333 107 Y C 0.584 176.374 175.900 -0.185 0.000 1.186 107 Y CA 0.198 58.119 58.100 -0.299 0.000 1.381 107 Y CB 0.841 39.193 38.460 -0.180 0.000 1.273 107 Y HN 0.218 nan 8.280 nan 0.000 0.546 108 D N 3.647 123.572 120.400 -0.791 0.000 2.650 108 D HA 0.298 4.938 4.640 -0.000 0.000 0.265 108 D C 0.392 176.231 176.300 -0.768 0.000 1.339 108 D CA 0.947 54.610 54.000 -0.561 0.000 0.816 108 D CB -0.230 40.417 40.800 -0.255 0.000 1.091 108 D HN 1.010 nan 8.370 nan 0.000 0.483 109 G N 0.455 108.374 108.800 -1.468 0.000 2.681 109 G HA2 -0.157 3.802 3.960 -0.000 0.000 0.220 109 G HA3 -0.157 3.802 3.960 -0.000 0.000 0.220 109 G C -0.581 173.968 174.900 -0.586 0.000 1.353 109 G CA -0.150 44.359 45.100 -0.984 0.000 0.872 109 G HN 0.280 nan 8.290 nan 0.000 0.557 110 Y N -1.880 118.254 120.300 -0.276 0.000 2.662 110 Y HA 0.928 5.478 4.550 -0.000 0.000 0.335 110 Y C -0.265 175.492 175.900 -0.238 0.000 1.066 110 Y CA -1.750 56.161 58.100 -0.315 0.000 1.116 110 Y CB 1.457 39.609 38.460 -0.514 0.000 1.308 110 Y HN 0.489 nan 8.280 nan 0.000 0.502 111 K N 2.204 122.641 120.400 0.060 0.000 2.578 111 K HA 0.431 4.751 4.320 -0.000 0.000 0.250 111 K C -1.414 175.212 176.600 0.043 0.000 0.955 111 K CA -0.419 55.882 56.287 0.025 0.000 0.825 111 K CB 2.332 34.793 32.500 -0.064 0.000 1.151 111 K HN 0.812 nan 8.250 nan 0.000 0.432 112 I N 4.730 125.351 120.570 0.086 0.000 2.352 112 I HA 0.222 4.392 4.170 -0.000 0.000 0.290 112 I C 0.172 176.265 176.117 -0.040 0.000 1.036 112 I CA -0.451 60.885 61.300 0.060 0.000 1.336 112 I CB 0.419 38.495 38.000 0.127 0.000 1.407 112 I HN 0.246 nan 8.210 nan 0.000 0.497 113 L N 5.982 127.130 121.223 -0.125 0.000 2.331 113 L HA 0.490 4.830 4.340 -0.000 0.000 0.275 113 L C -0.052 176.551 176.870 -0.444 0.000 1.022 113 L CA -0.495 54.185 54.840 -0.266 0.000 0.812 113 L CB 1.858 43.733 42.059 -0.306 0.000 1.257 113 L HN 0.477 nan 8.230 nan 0.000 0.435 114 T N 1.247 115.590 114.554 -0.352 0.000 2.893 114 T HA 0.397 4.747 4.350 -0.000 0.000 0.324 114 T C -0.479 174.095 174.700 -0.210 0.000 1.082 114 T CA -0.438 61.475 62.100 -0.312 0.000 0.983 114 T CB -0.095 68.672 68.868 -0.168 0.000 1.005 114 T HN 0.101 nan 8.240 nan 0.000 0.475 115 Y N 1.620 121.917 120.300 -0.004 0.000 2.511 115 Y HA 0.141 4.691 4.550 0.000 0.000 0.347 115 Y C 1.867 177.766 175.900 -0.002 0.000 1.257 115 Y CA -0.762 57.341 58.100 0.004 0.000 1.469 115 Y CB 0.525 38.996 38.460 0.019 0.000 1.353 115 Y HN 0.470 nan 8.280 nan 0.000 0.617 116 K N 0.219 120.725 120.400 0.177 0.000 2.280 116 K HA -0.121 4.199 4.320 -0.000 0.000 0.202 116 K C 1.752 178.399 176.600 0.078 0.000 1.047 116 K CA 1.361 57.702 56.287 0.090 0.000 0.942 116 K CB -0.132 32.409 32.500 0.068 0.000 0.739 116 K HN 0.728 nan 8.250 nan 0.000 0.457 117 S N -0.588 115.176 115.700 0.107 0.000 2.555 117 S HA 0.028 4.498 4.470 -0.000 0.000 0.230 117 S C 1.540 176.182 174.600 0.070 0.000 0.978 117 S CA 0.672 58.918 58.200 0.076 0.000 0.934 117 S CB 0.020 63.264 63.200 0.075 0.000 0.766 117 S HN 0.475 nan 8.310 nan 0.000 0.533 118 G N 0.890 109.734 108.800 0.073 0.000 2.258 118 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.233 118 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.233 118 G C 0.122 175.035 174.900 0.023 0.000 1.006 118 G CA 0.051 45.169 45.100 0.030 0.000 0.620 118 G HN 0.571 nan 8.290 nan 0.000 0.511 119 K N 0.786 121.246 120.400 0.099 0.000 2.180 119 K HA 0.535 4.855 4.320 -0.000 0.000 0.251 119 K C 0.334 176.954 176.600 0.033 0.000 1.014 119 K CA 0.215 56.574 56.287 0.120 0.000 0.913 119 K CB 0.533 33.184 32.500 0.252 0.000 1.008 119 K HN 0.259 nan 8.250 nan 0.000 0.490 120 K N -0.361 120.005 120.400 -0.058 0.000 2.295 120 K HA 0.602 4.921 4.320 -0.000 0.000 0.239 120 K C -0.488 176.164 176.600 0.088 0.000 0.991 120 K CA -0.948 55.185 56.287 -0.257 0.000 0.845 120 K CB 2.123 34.241 32.500 -0.637 0.000 1.197 120 K HN 0.730 nan 8.250 nan 0.000 0.441 121 G N -0.092 108.714 108.800 0.011 0.000 2.698 121 G HA2 0.522 4.482 3.960 -0.000 0.000 0.293 121 G HA3 0.522 4.482 3.960 -0.000 0.000 0.293 121 G C -1.761 173.239 174.900 0.166 0.000 1.437 121 G CA -0.486 44.765 45.100 0.253 0.000 0.852 121 G HN 0.291 nan 8.290 nan 0.000 0.499 122 V N 1.098 121.080 119.914 0.112 0.000 2.540 122 V HA 0.602 4.721 4.120 -0.000 0.000 0.302 122 V C -0.161 175.928 176.094 -0.010 0.000 1.035 122 V CA -0.890 61.385 62.300 -0.042 0.000 0.873 122 V CB 1.694 33.368 31.823 -0.248 0.000 0.992 122 V HN 0.705 nan 8.190 nan 0.000 0.428 123 R N 3.170 123.629 120.500 -0.067 0.000 2.445 123 R HA 0.529 4.869 4.340 -0.000 0.000 0.308 123 R C -1.660 174.592 176.300 -0.080 0.000 0.961 123 R CA -0.668 55.455 56.100 0.037 0.000 0.862 123 R CB 2.035 32.349 30.300 0.023 0.000 1.144 123 R HN 0.623 nan 8.270 nan 0.000 0.447 124 Y N 2.882 123.360 120.300 0.298 0.000 2.353 124 Y HA 0.235 4.785 4.550 -0.000 0.000 0.340 124 Y C -0.117 175.958 175.900 0.292 0.000 0.972 124 Y CA -0.739 57.587 58.100 0.376 0.000 1.157 124 Y CB 0.976 39.801 38.460 0.609 0.000 1.157 124 Y HN 0.242 nan 8.280 nan 0.000 0.495 125 L N 4.824 126.107 121.223 0.101 0.000 2.307 125 L HA 0.480 4.820 4.340 -0.000 0.000 0.282 125 L C -0.771 175.971 176.870 -0.214 0.000 1.051 125 L CA -0.472 54.373 54.840 0.008 0.000 0.804 125 L CB 0.183 42.181 42.059 -0.101 0.000 1.197 125 L HN 0.417 nan 8.230 nan 0.000 0.431 126 F N 0.696 120.753 119.950 0.178 0.000 2.588 126 F HA 0.601 5.128 4.527 0.000 0.000 0.314 126 F C 0.036 176.023 175.800 0.312 0.000 1.069 126 F CA -0.723 57.431 58.000 0.257 0.000 0.931 126 F CB 2.091 41.233 39.000 0.237 0.000 1.260 126 F HN 0.403 nan 8.300 nan 0.000 0.465 127 E N 0.639 121.175 120.200 0.559 0.000 2.314 127 E HA 0.422 4.771 4.350 -0.000 0.000 0.272 127 E C -1.791 175.013 176.600 0.340 0.000 0.884 127 E CA -0.755 55.908 56.400 0.437 0.000 0.753 127 E CB 2.278 32.153 29.700 0.292 0.000 1.213 127 E HN 0.753 nan 8.360 nan 0.000 0.432 128 c N 4.430 123.078 118.600 0.080 0.000 2.285 128 c HA 0.433 5.003 4.570 -0.000 0.000 0.335 128 c C 0.211 174.214 174.090 -0.144 0.000 1.267 128 c CA -0.292 55.881 56.329 -0.261 0.000 1.762 128 c CB -0.839 41.403 42.510 -0.448 0.000 2.365 128 c HN 0.714 nan 8.230 nan 0.000 0.527 129 K N 3.310 123.647 120.400 -0.104 0.000 2.699 129 K HA 0.179 4.499 4.320 -0.000 0.000 0.210 129 K C -0.723 175.838 176.600 -0.064 0.000 1.076 129 K CA -0.010 56.241 56.287 -0.059 0.000 1.109 129 K CB 0.206 32.700 32.500 -0.011 0.000 0.862 129 K HN 0.678 nan 8.250 nan 0.000 0.470 130 D N 1.368 121.710 120.400 -0.095 0.000 2.414 130 D HA 0.129 4.769 4.640 -0.000 0.000 0.232 130 D C -1.316 174.943 176.300 -0.068 0.000 1.070 130 D CA -2.369 51.585 54.000 -0.075 0.000 0.839 130 D CB 1.485 42.233 40.800 -0.087 0.000 1.079 130 D HN -0.087 nan 8.370 nan 0.000 0.521 131 P HA -0.159 nan 4.420 nan 0.000 0.218 131 P C 0.746 178.022 177.300 -0.038 0.000 1.148 131 P CA 0.914 63.989 63.100 -0.041 0.000 0.822 131 P CB 0.529 32.212 31.700 -0.029 0.000 0.784 132 E N 0.748 120.927 120.200 -0.035 0.000 2.031 132 E HA -0.086 4.263 4.350 -0.000 0.000 0.193 132 E C 1.366 177.946 176.600 -0.033 0.000 0.994 132 E CA 0.633 57.015 56.400 -0.029 0.000 0.800 132 E CB -1.036 28.649 29.700 -0.025 0.000 0.752 132 E HN 0.226 nan 8.360 nan 0.000 0.447 133 S N 0.574 116.248 115.700 -0.044 0.000 2.560 133 S HA -0.030 4.440 4.470 -0.000 0.000 0.276 133 S C 0.681 175.256 174.600 -0.042 0.000 1.350 133 S CA 0.080 58.254 58.200 -0.044 0.000 1.024 133 S CB 0.441 63.598 63.200 -0.071 0.000 0.864 133 S HN -0.057 nan 8.310 nan 0.000 0.536 134 K N 1.640 122.023 120.400 -0.028 0.000 2.592 134 K HA 0.384 4.704 4.320 -0.000 0.000 0.203 134 K C 0.071 176.650 176.600 -0.035 0.000 1.070 134 K CA -0.135 56.133 56.287 -0.031 0.000 1.062 134 K CB 0.291 32.779 32.500 -0.020 0.000 0.814 134 K HN 0.559 nan 8.250 nan 0.000 0.502 135 A N 2.114 124.920 122.820 -0.022 0.000 2.287 135 A HA 0.561 4.881 4.320 -0.000 0.000 0.273 135 A C -2.324 175.210 177.584 -0.083 0.000 1.091 135 A CA -1.241 50.785 52.037 -0.018 0.000 0.817 135 A CB -0.159 18.946 19.000 0.175 0.000 1.069 135 A HN -0.058 nan 8.150 nan 0.000 0.492 136 P HA 0.009 nan 4.420 nan 0.000 0.264 136 P C 0.502 177.781 177.300 -0.034 0.000 1.183 136 P CA 0.203 63.214 63.100 -0.149 0.000 0.763 136 P CB 0.517 32.050 31.700 -0.279 0.000 0.807 137 K N 2.273 122.574 120.400 -0.165 0.000 2.057 137 K HA -0.103 4.217 4.320 -0.000 0.000 0.206 137 K C -0.155 176.183 176.600 -0.437 0.000 1.050 137 K CA 1.334 57.380 56.287 -0.401 0.000 0.935 137 K CB 0.010 32.076 32.500 -0.724 0.000 0.715 137 K HN 0.440 nan 8.250 nan 0.000 0.439 138 Y N 0.537 120.913 120.300 0.127 0.000 2.391 138 Y HA 0.396 4.945 4.550 -0.000 0.000 0.341 138 Y C -0.118 175.813 175.900 0.052 0.000 0.965 138 Y CA -1.434 56.737 58.100 0.119 0.000 1.067 138 Y CB 1.359 39.856 38.460 0.061 0.000 1.199 138 Y HN -0.042 nan 8.280 nan 0.000 0.450 139 I N -0.121 120.543 120.570 0.156 0.000 2.828 139 I HA 0.775 4.945 4.170 -0.000 0.000 0.302 139 I C -1.549 174.566 176.117 -0.004 0.000 1.101 139 I CA -1.164 60.104 61.300 -0.053 0.000 1.031 139 I CB 2.726 40.510 38.000 -0.361 0.000 1.231 139 I HN 0.567 nan 8.210 nan 0.000 0.427 140 Q N 3.880 123.641 119.800 -0.066 0.000 2.285 140 Q HA 0.526 4.866 4.340 -0.000 0.000 0.269 140 Q C -1.806 174.160 176.000 -0.056 0.000 1.030 140 Q CA -0.500 55.343 55.803 0.067 0.000 0.788 140 Q CB 3.002 31.834 28.738 0.157 0.000 1.266 140 Q HN 0.562 nan 8.270 nan 0.000 0.438 141 F N 0.806 120.751 119.950 -0.009 0.000 2.397 141 F HA 0.582 5.109 4.527 -0.000 0.000 0.331 141 F C 0.565 176.466 175.800 0.168 0.000 1.090 141 F CA -0.480 57.380 58.000 -0.232 0.000 1.065 141 F CB 1.990 40.263 39.000 -1.211 0.000 1.184 141 F HN 0.337 nan 8.300 nan 0.000 0.499 142 S N 1.281 117.241 115.700 0.433 0.000 2.668 142 S HA 0.427 4.897 4.470 -0.000 0.000 0.277 142 S C -1.135 173.668 174.600 0.338 0.000 1.170 142 S CA -0.726 57.739 58.200 0.442 0.000 0.994 142 S CB 0.725 64.251 63.200 0.544 0.000 1.051 142 S HN 0.719 nan 8.310 nan 0.000 0.484 143 D N 2.430 122.954 120.400 0.206 0.000 2.704 143 D HA 0.164 4.804 4.640 -0.000 0.000 0.291 143 D C 0.136 176.440 176.300 0.006 0.000 1.610 143 D CA -0.215 53.818 54.000 0.055 0.000 0.807 143 D CB -0.810 40.097 40.800 0.179 0.000 1.233 143 D HN 0.687 nan 8.370 nan 0.000 0.445 144 H N 0.057 119.273 119.070 0.244 0.000 2.992 144 H HA -0.122 4.434 4.556 -0.000 0.000 0.266 144 H C -0.411 174.961 175.328 0.075 0.000 1.200 144 H CA 0.792 56.943 56.048 0.172 0.000 1.135 144 H CB -1.666 28.194 29.762 0.164 0.000 1.282 144 H HN 0.367 nan 8.280 nan 0.000 0.351 145 I N 1.487 122.127 120.570 0.116 0.000 2.474 145 I HA 0.219 4.389 4.170 -0.000 0.000 0.294 145 I C 1.797 177.932 176.117 0.031 0.000 1.005 145 I CA -0.567 60.745 61.300 0.021 0.000 1.113 145 I CB 1.792 39.760 38.000 -0.054 0.000 1.289 145 I HN 0.189 nan 8.210 nan 0.000 0.436 146 I N 1.573 122.092 120.570 -0.085 0.000 4.147 146 I HA 0.691 4.861 4.170 -0.000 0.000 0.329 146 I C 0.231 176.300 176.117 -0.080 0.000 1.424 146 I CA -0.129 61.100 61.300 -0.119 0.000 1.127 146 I CB 0.819 38.532 38.000 -0.478 0.000 1.128 146 I HN 0.444 nan 8.210 nan 0.000 0.417 147 A N 0.971 123.730 122.820 -0.101 0.000 2.572 147 A HA 0.772 5.092 4.320 -0.000 0.000 0.295 147 A C -2.922 174.556 177.584 -0.176 0.000 1.072 147 A CA -1.474 50.498 52.037 -0.108 0.000 0.691 147 A CB 0.616 19.562 19.000 -0.090 0.000 1.291 147 A HN -0.019 nan 8.150 nan 0.000 0.404 148 P HA 0.133 nan 4.420 nan 0.000 0.257 148 P C -0.460 176.702 177.300 -0.231 0.000 1.153 148 P CA 0.997 63.956 63.100 -0.235 0.000 0.762 148 P CB 0.055 31.655 31.700 -0.167 0.000 0.743 149 R N 2.210 122.523 120.500 -0.311 0.000 3.737 149 R HA 0.087 4.427 4.340 -0.000 0.000 0.240 149 R C -1.121 174.965 176.300 -0.355 0.000 1.044 149 R CA -0.825 55.116 56.100 -0.264 0.000 1.164 149 R CB 0.840 31.019 30.300 -0.201 0.000 1.244 149 R HN 0.147 nan 8.270 nan 0.000 0.537 150 K N 2.049 122.283 120.400 -0.276 0.000 2.451 150 K HA 0.042 4.362 4.320 -0.000 0.000 0.280 150 K C 0.090 176.549 176.600 -0.235 0.000 1.020 150 K CA 0.251 56.372 56.287 -0.276 0.000 1.008 150 K CB 1.328 33.741 32.500 -0.145 0.000 0.917 150 K HN 0.538 nan 8.250 nan 0.000 0.478 151 S N 1.202 116.723 115.700 -0.298 0.000 2.585 151 S HA 0.098 4.568 4.470 -0.000 0.000 0.273 151 S C 0.840 175.521 174.600 0.135 0.000 1.339 151 S CA -0.391 57.722 58.200 -0.144 0.000 1.028 151 S CB 0.591 63.691 63.200 -0.166 0.000 0.906 151 S HN 0.508 nan 8.310 nan 0.000 0.528 152 S N 2.132 117.864 115.700 0.054 0.000 2.512 152 S HA 0.229 4.699 4.470 -0.000 0.000 0.216 152 S C -0.170 174.602 174.600 0.286 0.000 1.006 152 S CA -0.243 58.066 58.200 0.183 0.000 0.915 152 S CB -0.131 63.146 63.200 0.127 0.000 0.824 152 S HN 0.922 nan 8.310 nan 0.000 0.497 153 H N -0.814 118.330 119.070 0.123 0.000 2.938 153 H HA 0.383 4.939 4.556 -0.000 0.000 0.273 153 H C -1.607 173.635 175.328 -0.142 0.000 1.380 153 H CA -1.068 54.835 56.048 -0.242 0.000 1.314 153 H CB -0.031 29.085 29.762 -1.078 0.000 1.880 153 H HN 0.140 nan 8.280 nan 0.000 0.489 154 F N -0.643 119.195 119.950 -0.186 0.000 2.713 154 F HA 0.611 5.138 4.527 0.000 0.000 0.311 154 F C -1.655 174.028 175.800 -0.195 0.000 1.141 154 F CA -1.041 56.834 58.000 -0.208 0.000 0.939 154 F CB 1.327 40.271 39.000 -0.094 0.000 1.325 154 F HN 0.583 nan 8.300 nan 0.000 0.453 155 H N 2.026 121.345 119.070 0.415 0.000 2.479 155 H HA 0.684 5.240 4.556 -0.000 0.000 0.335 155 H C -0.920 174.518 175.328 0.185 0.000 1.142 155 H CA -0.738 55.450 56.048 0.232 0.000 1.234 155 H CB 2.701 32.535 29.762 0.120 0.000 1.503 155 H HN 0.870 nan 8.280 nan 0.000 0.510 156 I N 2.696 123.310 120.570 0.073 0.000 2.569 156 I HA 0.288 4.458 4.170 -0.000 0.000 0.290 156 I C -1.426 174.504 176.117 -0.310 0.000 1.088 156 I CA -0.782 60.425 61.300 -0.154 0.000 1.047 156 I CB 1.159 39.069 38.000 -0.150 0.000 1.237 156 I HN 0.267 nan 8.210 nan 0.000 0.421 157 F N 7.421 127.361 119.950 -0.017 0.000 2.436 157 F HA 0.606 5.133 4.527 -0.000 0.000 0.340 157 F C -0.087 175.684 175.800 -0.049 0.000 1.113 157 F CA -0.519 57.493 58.000 0.020 0.000 1.022 157 F CB 1.761 40.791 39.000 0.050 0.000 1.128 157 F HN 0.177 nan 8.300 nan 0.000 0.466 158 M N 2.470 122.134 119.600 0.108 0.000 2.393 158 M HA 0.772 5.252 4.480 -0.000 0.000 0.299 158 M C -0.157 176.174 176.300 0.052 0.000 1.103 158 M CA -0.458 54.852 55.300 0.017 0.000 0.910 158 M CB 2.594 35.124 32.600 -0.117 0.000 1.659 158 M HN 0.763 nan 8.290 nan 0.000 0.445 159 G N 0.678 109.529 108.800 0.084 0.000 2.608 159 G HA2 0.442 4.402 3.960 -0.000 0.000 0.291 159 G HA3 0.442 4.402 3.960 -0.000 0.000 0.291 159 G C -0.910 174.079 174.900 0.148 0.000 1.425 159 G CA -0.578 44.590 45.100 0.112 0.000 0.787 159 G HN 0.702 nan 8.290 nan 0.000 0.484 160 N N -0.584 118.197 118.700 0.134 0.000 2.159 160 N HA 0.086 4.826 4.740 -0.000 0.000 0.217 160 N C 0.080 175.720 175.510 0.216 0.000 1.223 160 N CA -0.092 53.019 53.050 0.101 0.000 0.896 160 N CB 1.443 39.937 38.487 0.012 0.000 1.064 160 N HN 0.483 nan 8.380 nan 0.000 0.518 161 D N 0.908 121.451 120.400 0.238 0.000 2.232 161 D HA 0.026 4.666 4.640 -0.000 0.000 0.220 161 D C 0.883 177.282 176.300 0.165 0.000 0.982 161 D CA 1.150 55.249 54.000 0.165 0.000 0.892 161 D CB 0.439 41.280 40.800 0.068 0.000 1.040 161 D HN 0.208 nan 8.370 nan 0.000 0.463 162 S N -1.262 114.408 115.700 -0.049 0.000 2.627 162 S HA 0.143 4.613 4.470 -0.000 0.000 0.268 162 S C 0.282 174.495 174.600 -0.645 0.000 1.130 162 S CA -0.756 57.099 58.200 -0.575 0.000 0.819 162 S CB 1.984 65.010 63.200 -0.289 0.000 1.100 162 S HN -0.158 nan 8.310 nan 0.000 0.465 163 Q N 0.460 119.780 119.800 -0.800 0.000 2.079 163 Q HA -0.133 4.207 4.340 -0.000 0.000 0.200 163 Q C 1.957 177.813 176.000 -0.240 0.000 0.974 163 Q CA 2.137 57.688 55.803 -0.420 0.000 0.840 163 Q CB -0.573 27.961 28.738 -0.339 0.000 0.898 163 Q HN 0.831 nan 8.270 nan 0.000 0.430 164 Q N 0.783 120.449 119.800 -0.222 0.000 2.112 164 Q HA -0.144 4.196 4.340 -0.000 0.000 0.206 164 Q C 2.111 178.039 176.000 -0.120 0.000 0.987 164 Q CA 2.065 57.779 55.803 -0.148 0.000 0.858 164 Q CB -0.594 28.069 28.738 -0.125 0.000 0.905 164 Q HN 0.255 nan 8.270 nan 0.000 0.420 165 S N -0.935 114.694 115.700 -0.118 0.000 2.374 165 S HA -0.144 4.326 4.470 -0.000 0.000 0.227 165 S C 1.767 176.335 174.600 -0.054 0.000 1.037 165 S CA 1.479 59.638 58.200 -0.069 0.000 1.024 165 S CB -0.333 62.838 63.200 -0.049 0.000 0.861 165 S HN 0.515 nan 8.310 nan 0.000 0.456 166 L N 0.827 122.010 121.223 -0.067 0.000 2.201 166 L HA -0.001 4.339 4.340 -0.000 0.000 0.212 166 L C 2.305 179.069 176.870 -0.176 0.000 1.105 166 L CA 0.699 55.505 54.840 -0.057 0.000 0.775 166 L CB -0.455 41.598 42.059 -0.011 0.000 0.913 166 L HN 0.351 nan 8.230 nan 0.000 0.440 167 L N -0.158 120.966 121.223 -0.164 0.000 2.131 167 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 167 L C 2.028 178.822 176.870 -0.127 0.000 1.092 167 L CA 0.839 55.572 54.840 -0.179 0.000 0.759 167 L CB -0.546 41.434 42.059 -0.132 0.000 0.903 167 L HN 0.403 nan 8.230 nan 0.000 0.435 168 N N -0.236 118.416 118.700 -0.080 0.000 2.409 168 N HA -0.082 4.658 4.740 -0.000 0.000 0.179 168 N C 0.740 176.248 175.510 -0.004 0.000 1.032 168 N CA 0.368 53.399 53.050 -0.033 0.000 0.898 168 N CB -0.145 38.329 38.487 -0.022 0.000 0.971 168 N HN 0.223 nan 8.380 nan 0.000 0.441 169 E N 0.812 121.007 120.200 -0.007 0.000 2.351 169 E HA 0.038 4.388 4.350 -0.000 0.000 0.266 169 E C 0.566 177.255 176.600 0.147 0.000 1.031 169 E CA 0.320 56.768 56.400 0.081 0.000 0.911 169 E CB 0.307 30.103 29.700 0.160 0.000 0.986 169 E HN -0.007 nan 8.360 nan 0.000 0.446 170 M N 3.299 123.013 119.600 0.190 0.000 2.268 170 M HA 0.145 4.625 4.480 -0.000 0.000 0.355 170 M C 0.401 176.938 176.300 0.395 0.000 0.938 170 M CA 0.262 55.724 55.300 0.270 0.000 1.025 170 M CB 0.267 32.957 32.600 0.150 0.000 1.773 170 M HN 0.524 nan 8.290 nan 0.000 0.613 171 E N 0.679 120.993 120.200 0.190 0.000 2.290 171 E HA 0.062 4.412 4.350 -0.000 0.000 0.197 171 E C 0.343 176.602 176.600 -0.568 0.000 0.948 171 E CA 0.212 56.586 56.400 -0.044 0.000 0.895 171 E CB 0.483 30.131 29.700 -0.086 0.000 0.865 171 E HN 0.236 nan 8.360 nan 0.000 0.486 172 N N 0.656 119.093 118.700 -0.439 0.000 2.407 172 N HA 0.086 4.826 4.740 -0.000 0.000 0.277 172 N C -1.711 173.541 175.510 -0.430 0.000 0.995 172 N CA -0.660 51.995 53.050 -0.660 0.000 0.903 172 N CB 0.721 39.019 38.487 -0.316 0.000 1.218 172 N HN 0.064 nan 8.380 nan 0.000 0.487 173 W N 3.167 124.390 121.300 -0.127 0.000 2.330 173 W HA 0.356 5.016 4.660 -0.000 0.000 0.286 173 W C -2.916 173.559 176.519 -0.073 0.000 1.019 173 W CA -1.899 55.281 57.345 -0.275 0.000 1.485 173 W CB -0.436 28.859 29.460 -0.276 0.000 1.457 173 W HN 0.333 nan 8.180 nan 0.000 0.359 174 P HA -0.045 nan 4.420 nan 0.000 0.259 174 P C 0.285 177.706 177.300 0.202 0.000 1.163 174 P CA 1.560 64.722 63.100 0.104 0.000 0.760 174 P CB 0.754 32.566 31.700 0.186 0.000 0.762 175 T N 3.873 118.408 114.554 -0.031 0.000 2.829 175 T HA 0.526 4.876 4.350 -0.000 0.000 0.280 175 T C -0.767 173.551 174.700 -0.637 0.000 0.999 175 T CA -0.200 61.850 62.100 -0.083 0.000 0.983 175 T CB 0.552 69.542 68.868 0.204 0.000 0.968 175 T HN 0.130 nan 8.240 nan 0.000 0.446 176 Y N 0.921 120.979 120.300 -0.405 0.000 2.477 176 Y HA 0.607 5.157 4.550 -0.000 0.000 0.347 176 Y C -0.692 175.135 175.900 -0.122 0.000 0.981 176 Y CA -1.081 56.822 58.100 -0.329 0.000 1.033 176 Y CB 1.669 39.701 38.460 -0.712 0.000 1.245 176 Y HN 0.607 nan 8.280 nan 0.000 0.455 177 Y N 1.778 122.242 120.300 0.273 0.000 2.562 177 Y HA 0.487 5.037 4.550 0.000 0.000 0.343 177 Y C -2.384 173.732 175.900 0.360 0.000 1.025 177 Y CA -2.835 55.494 58.100 0.381 0.000 1.082 177 Y CB 2.049 40.582 38.460 0.123 0.000 1.264 177 Y HN 0.369 nan 8.280 nan 0.000 0.478 178 P HA -0.101 nan 4.420 nan 0.000 0.262 178 P C 0.023 177.314 177.300 -0.015 0.000 1.182 178 P CA 0.544 63.505 63.100 -0.231 0.000 0.761 178 P CB 0.311 31.852 31.700 -0.266 0.000 0.795 179 Y N 4.514 124.729 120.300 -0.142 0.000 2.114 179 Y HA -0.320 4.230 4.550 -0.000 0.000 0.282 179 Y C 2.151 178.018 175.900 -0.055 0.000 1.165 179 Y CA 2.050 60.115 58.100 -0.060 0.000 1.148 179 Y CB -0.526 37.885 38.460 -0.081 0.000 0.972 179 Y HN 0.398 nan 8.280 nan 0.000 0.504 180 Q N 0.926 120.614 119.800 -0.186 0.000 2.364 180 Q HA -0.115 4.225 4.340 -0.000 0.000 0.209 180 Q C 0.406 176.276 176.000 -0.217 0.000 0.977 180 Q CA 0.902 56.564 55.803 -0.236 0.000 0.885 180 Q CB -1.013 27.674 28.738 -0.085 0.000 0.941 180 Q HN 0.536 nan 8.270 nan 0.000 0.464 181 L N 3.089 124.215 121.223 -0.162 0.000 2.426 181 L HA 0.110 4.450 4.340 -0.000 0.000 0.271 181 L C 0.806 177.579 176.870 -0.162 0.000 1.169 181 L CA -0.245 54.524 54.840 -0.118 0.000 0.836 181 L CB 0.756 42.789 42.059 -0.044 0.000 1.112 181 L HN 0.157 nan 8.230 nan 0.000 0.465 182 S N 0.370 115.989 115.700 -0.136 0.000 2.645 182 S HA 0.108 4.578 4.470 -0.000 0.000 0.266 182 S C 1.193 175.708 174.600 -0.143 0.000 1.258 182 S CA -0.222 57.895 58.200 -0.138 0.000 0.990 182 S CB 1.490 64.626 63.200 -0.107 0.000 0.967 182 S HN 0.739 nan 8.310 nan 0.000 0.556 183 S N 0.560 116.177 115.700 -0.139 0.000 2.382 183 S HA -0.171 4.299 4.470 -0.000 0.000 0.228 183 S C 1.390 175.897 174.600 -0.155 0.000 1.027 183 S CA 1.307 59.414 58.200 -0.155 0.000 0.991 183 S CB -0.918 62.204 63.200 -0.130 0.000 0.823 183 S HN 0.761 nan 8.310 nan 0.000 0.469 184 E N 1.725 121.852 120.200 -0.121 0.000 2.077 184 E HA -0.085 4.265 4.350 -0.000 0.000 0.193 184 E C 2.175 178.709 176.600 -0.110 0.000 0.989 184 E CA 1.687 58.022 56.400 -0.107 0.000 0.800 184 E CB -0.347 29.304 29.700 -0.081 0.000 0.746 184 E HN 0.762 nan 8.360 nan 0.000 0.452 185 E N -0.023 120.115 120.200 -0.104 0.000 2.072 185 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 185 E C 2.124 178.653 176.600 -0.118 0.000 0.985 185 E CA 1.118 57.468 56.400 -0.084 0.000 0.801 185 E CB -0.039 29.623 29.700 -0.063 0.000 0.750 185 E HN 0.052 nan 8.360 nan 0.000 0.452 186 V N 1.124 120.922 119.914 -0.194 0.000 2.332 186 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 186 V C 2.324 178.194 176.094 -0.372 0.000 1.055 186 V CA 1.344 63.419 62.300 -0.375 0.000 1.038 186 V CB -0.340 31.189 31.823 -0.490 0.000 0.651 186 V HN 0.138 nan 8.190 nan 0.000 0.450 187 V N -0.097 119.653 119.914 -0.272 0.000 2.358 187 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 187 V C 2.545 178.530 176.094 -0.181 0.000 1.047 187 V CA 2.166 64.319 62.300 -0.245 0.000 1.035 187 V CB -0.592 31.110 31.823 -0.201 0.000 0.658 187 V HN 0.603 nan 8.190 nan 0.000 0.452 188 E N 0.438 120.562 120.200 -0.127 0.000 2.077 188 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 188 E C 2.250 178.819 176.600 -0.052 0.000 0.989 188 E CA 1.478 57.832 56.400 -0.077 0.000 0.800 188 E CB -0.321 29.351 29.700 -0.048 0.000 0.746 188 E HN 0.508 nan 8.360 nan 0.000 0.452 189 E N -0.072 120.110 120.200 -0.030 0.000 2.077 189 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 189 E C 2.029 178.634 176.600 0.008 0.000 0.989 189 E CA 1.351 57.800 56.400 0.082 0.000 0.800 189 E CB -0.197 29.626 29.700 0.204 0.000 0.746 189 E HN 0.415 nan 8.360 nan 0.000 0.452 190 M N -0.650 118.862 119.600 -0.146 0.000 2.374 190 M HA -0.100 4.380 4.480 -0.000 0.000 0.264 190 M C 1.757 177.865 176.300 -0.321 0.000 1.067 190 M CA 0.693 55.809 55.300 -0.305 0.000 1.103 190 M CB -0.049 32.387 32.600 -0.273 0.000 1.402 190 M HN -0.035 nan 8.290 nan 0.000 0.444 191 M N 0.319 119.805 119.600 -0.190 0.000 2.888 191 M HA 0.053 4.533 4.480 -0.000 0.000 0.216 191 M C -0.336 175.911 176.300 -0.088 0.000 1.291 191 M CA 0.166 55.389 55.300 -0.128 0.000 1.105 191 M CB -0.283 32.264 32.600 -0.089 0.000 1.581 191 M HN 0.022 nan 8.290 nan 0.000 0.439 192 S N -2.189 113.429 115.700 -0.136 0.000 4.261 192 S HA 0.547 5.017 4.470 -0.000 0.000 0.262 192 S C -0.770 173.874 174.600 0.072 0.000 1.063 192 S CA -0.809 57.395 58.200 0.007 0.000 1.355 192 S CB 0.669 63.942 63.200 0.122 0.000 1.629 192 S HN 0.582 nan 8.310 nan 0.000 0.658 193 H N 0.000 119.106 119.070 0.059 0.000 2.539 193 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 193 H CA 0.000 56.086 56.048 0.064 0.000 1.023 193 H CB 0.000 29.797 29.762 0.058 0.000 1.292 193 H HN 0.000 nan 8.280 nan 0.000 0.496