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 1ge7_1_B DATA FIRST_RESID 1 DATA SEQUENCE TYNGcSSSEQ SALAAAASAA QSYVAESLSY LQTHTAATPR YTTWFGSYIS DATA SEQUENCE SRHSTVLQHY TDMNSNDFSS YSFDcTcTAA GTFAYVYPNR FGTVYLcGAF DATA SEQUENCE WKAPTTGTDS QAGTLVHESS HFTRNGGTKD YAYGQAAAKS LATMDPDKAV DATA SEQUENCE MNADNHEYFS ENNPAQS 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.470 174.700 -0.383 0.000 1.109 1 T CA 0.000 61.956 62.100 -0.239 0.000 1.349 1 T CB 0.000 68.807 68.868 -0.102 0.000 0.612 2 Y N 0.377 120.726 120.300 0.081 0.000 2.391 2 Y HA 0.651 5.203 4.550 0.002 0.000 0.341 2 Y C 0.231 176.167 175.900 0.060 0.000 0.965 2 Y CA -0.766 57.397 58.100 0.105 0.000 1.067 2 Y CB 2.242 40.768 38.460 0.111 0.000 1.199 2 Y HN 0.904 nan 8.280 nan 0.000 0.450 3 N N 1.503 120.324 118.700 0.201 0.000 2.564 3 N HA 0.441 5.182 4.740 0.002 0.000 0.248 3 N C 0.247 175.837 175.510 0.133 0.000 0.986 3 N CA 0.240 53.365 53.050 0.126 0.000 0.921 3 N CB 0.683 39.214 38.487 0.074 0.000 1.136 3 N HN 0.950 nan 8.380 nan 0.000 0.509 4 G N 2.203 111.068 108.800 0.107 0.000 2.198 4 G HA2 -0.235 3.726 3.960 0.002 0.000 0.257 4 G HA3 -0.235 3.726 3.960 0.002 0.000 0.257 4 G C -0.312 174.624 174.900 0.059 0.000 1.042 4 G CA -0.110 45.035 45.100 0.076 0.000 0.791 4 G HN 0.597 nan 8.290 nan 0.000 0.502 5 c N 1.440 120.077 118.600 0.061 0.000 2.322 5 c HA 0.808 5.379 4.570 0.002 0.000 0.324 5 c C 1.218 175.237 174.090 -0.119 0.000 1.284 5 c CA -0.218 56.101 56.329 -0.017 0.000 1.606 5 c CB 0.782 43.330 42.510 0.064 0.000 2.251 5 c HN 1.027 nan 8.230 nan 0.000 0.502 6 S N 2.495 118.085 115.700 -0.183 0.000 2.617 6 S HA 0.122 4.593 4.470 0.002 0.000 0.259 6 S C 1.073 175.545 174.600 -0.214 0.000 1.301 6 S CA -0.168 57.924 58.200 -0.181 0.000 0.984 6 S CB 0.528 63.608 63.200 -0.199 0.000 0.954 6 S HN 0.713 nan 8.310 nan 0.000 0.572 7 S N 1.087 116.685 115.700 -0.170 0.000 2.399 7 S HA -0.110 4.361 4.470 0.002 0.000 0.231 7 S C 2.255 176.753 174.600 -0.171 0.000 1.022 7 S CA 1.315 59.415 58.200 -0.167 0.000 0.983 7 S CB -0.756 62.378 63.200 -0.110 0.000 0.803 7 S HN 0.919 nan 8.310 nan 0.000 0.480 8 S N 1.676 117.276 115.700 -0.168 0.000 2.406 8 S HA -0.002 4.469 4.470 0.002 0.000 0.228 8 S C 1.566 176.063 174.600 -0.172 0.000 1.020 8 S CA 0.652 58.762 58.200 -0.150 0.000 0.965 8 S CB -0.362 62.749 63.200 -0.149 0.000 0.798 8 S HN 0.542 nan 8.310 nan 0.000 0.488 9 E N 1.195 121.227 120.200 -0.280 0.000 2.152 9 E HA -0.075 4.276 4.350 0.002 0.000 0.192 9 E C 2.403 178.940 176.600 -0.106 0.000 0.983 9 E CA 0.927 57.134 56.400 -0.321 0.000 0.818 9 E CB -0.146 29.174 29.700 -0.633 0.000 0.758 9 E HN 0.674 nan 8.360 nan 0.000 0.467 10 Q N 0.359 119.973 119.800 -0.310 0.000 2.046 10 Q HA -0.115 4.226 4.340 0.002 0.000 0.200 10 Q C 2.434 178.303 176.000 -0.220 0.000 0.975 10 Q CA 1.749 57.193 55.803 -0.598 0.000 0.836 10 Q CB -0.010 28.191 28.738 -0.894 0.000 0.896 10 Q HN 0.220 nan 8.270 nan 0.000 0.428 11 S N 0.447 116.069 115.700 -0.129 0.000 2.402 11 S HA -0.029 4.442 4.470 0.002 0.000 0.229 11 S C 2.115 176.723 174.600 0.013 0.000 1.021 11 S CA 0.741 58.919 58.200 -0.037 0.000 0.974 11 S CB -0.189 62.986 63.200 -0.042 0.000 0.800 11 S HN 0.360 nan 8.310 nan 0.000 0.484 12 A N 1.844 124.689 122.820 0.042 0.000 1.930 12 A HA 0.242 4.563 4.320 0.002 0.000 0.217 12 A C 2.259 179.914 177.584 0.120 0.000 1.175 12 A CA 1.017 53.118 52.037 0.106 0.000 0.627 12 A CB -0.737 18.398 19.000 0.225 0.000 0.815 12 A HN 0.508 nan 8.150 nan 0.000 0.443 13 L N -0.851 120.453 121.223 0.135 0.000 2.093 13 L HA -0.150 4.191 4.340 0.002 0.000 0.208 13 L C 3.075 179.948 176.870 0.005 0.000 1.085 13 L CA 0.898 55.738 54.840 0.001 0.000 0.755 13 L CB -0.431 41.574 42.059 -0.090 0.000 0.904 13 L HN 0.441 nan 8.230 nan 0.000 0.435 14 A N -0.055 122.825 122.820 0.100 0.000 1.933 14 A HA -0.193 4.128 4.320 0.002 0.000 0.218 14 A C 2.474 180.093 177.584 0.058 0.000 1.175 14 A CA 1.812 53.922 52.037 0.122 0.000 0.628 14 A CB -0.609 18.467 19.000 0.126 0.000 0.814 14 A HN 0.421 nan 8.150 nan 0.000 0.444 15 A N -0.326 122.511 122.820 0.028 0.000 1.897 15 A HA 0.271 4.592 4.320 0.002 0.000 0.215 15 A C 2.491 180.054 177.584 -0.036 0.000 1.181 15 A CA 1.768 53.800 52.037 -0.008 0.000 0.620 15 A CB -0.972 18.018 19.000 -0.016 0.000 0.821 15 A HN 1.026 nan 8.150 nan 0.000 0.443 16 A N -0.133 122.674 122.820 -0.022 0.000 1.933 16 A HA 0.181 4.502 4.320 0.002 0.000 0.218 16 A C 2.431 179.995 177.584 -0.034 0.000 1.175 16 A CA 1.990 54.009 52.037 -0.030 0.000 0.628 16 A CB -0.823 18.202 19.000 0.042 0.000 0.814 16 A HN 0.967 nan 8.150 nan 0.000 0.444 17 A N -0.869 121.958 122.820 0.012 0.000 1.897 17 A HA 0.016 4.337 4.320 0.002 0.000 0.215 17 A C 2.424 179.988 177.584 -0.034 0.000 1.181 17 A CA 1.801 53.877 52.037 0.065 0.000 0.620 17 A CB -0.731 18.409 19.000 0.233 0.000 0.821 17 A HN 0.421 nan 8.150 nan 0.000 0.443 18 S N -0.064 115.622 115.700 -0.023 0.000 2.368 18 S HA -0.038 4.433 4.470 0.002 0.000 0.225 18 S C 2.284 176.804 174.600 -0.133 0.000 1.030 18 S CA 1.189 59.362 58.200 -0.046 0.000 0.999 18 S CB -0.394 62.792 63.200 -0.025 0.000 0.844 18 S HN 0.771 nan 8.310 nan 0.000 0.459 19 A N 1.290 123.996 122.820 -0.190 0.000 1.969 19 A HA 0.203 4.524 4.320 0.002 0.000 0.218 19 A C 2.293 179.603 177.584 -0.457 0.000 1.169 19 A CA 1.534 53.370 52.037 -0.335 0.000 0.635 19 A CB -0.876 17.911 19.000 -0.355 0.000 0.810 19 A HN 0.498 nan 8.150 nan 0.000 0.445 20 A N -0.908 121.685 122.820 -0.378 0.000 1.898 20 A HA -0.152 4.169 4.320 0.002 0.000 0.216 20 A C 2.132 179.398 177.584 -0.531 0.000 1.181 20 A CA 1.944 53.709 52.037 -0.454 0.000 0.620 20 A CB -0.491 18.072 19.000 -0.727 0.000 0.819 20 A HN 0.510 nan 8.150 nan 0.000 0.442 21 Q N -0.099 119.415 119.800 -0.477 0.000 2.084 21 Q HA -0.137 4.204 4.340 0.002 0.000 0.202 21 Q C 2.287 178.270 176.000 -0.027 0.000 0.978 21 Q CA 2.065 57.776 55.803 -0.153 0.000 0.844 21 Q CB -0.438 28.314 28.738 0.024 0.000 0.898 21 Q HN 0.575 nan 8.270 nan 0.000 0.426 22 S N -1.385 114.265 115.700 -0.082 0.000 2.383 22 S HA -0.130 4.341 4.470 0.002 0.000 0.227 22 S C 1.561 176.195 174.600 0.057 0.000 1.026 22 S CA 0.850 59.029 58.200 -0.035 0.000 0.981 22 S CB -0.370 62.760 63.200 -0.117 0.000 0.818 22 S HN 0.515 nan 8.310 nan 0.000 0.472 23 Y N 1.640 121.913 120.300 -0.045 0.000 2.114 23 Y HA -0.052 4.499 4.550 0.002 0.000 0.284 23 Y C 2.622 178.562 175.900 0.067 0.000 1.143 23 Y CA 0.610 58.698 58.100 -0.020 0.000 1.135 23 Y CB -1.125 37.307 38.460 -0.046 0.000 0.980 23 Y HN 0.088 nan 8.280 nan 0.000 0.499 24 V N -0.286 119.810 119.914 0.304 0.000 2.407 24 V HA -0.309 3.812 4.120 0.002 0.000 0.248 24 V C 2.511 178.805 176.094 0.333 0.000 1.055 24 V CA 1.585 64.133 62.300 0.413 0.000 1.049 24 V CB -1.412 30.666 31.823 0.425 0.000 0.662 24 V HN 0.417 nan 8.190 nan 0.000 0.455 25 A N -0.367 122.592 122.820 0.231 0.000 1.855 25 A HA -0.231 4.090 4.320 0.002 0.000 0.215 25 A C 2.358 180.043 177.584 0.169 0.000 1.191 25 A CA 1.794 53.944 52.037 0.189 0.000 0.613 25 A CB -0.506 18.577 19.000 0.139 0.000 0.829 25 A HN 0.491 nan 8.150 nan 0.000 0.442 26 E N 0.421 120.710 120.200 0.149 0.000 2.106 26 E HA -0.119 4.233 4.350 0.002 0.000 0.192 26 E C 2.150 178.830 176.600 0.133 0.000 0.984 26 E CA 1.424 57.905 56.400 0.134 0.000 0.806 26 E CB -0.205 29.563 29.700 0.114 0.000 0.750 26 E HN 0.492 nan 8.360 nan 0.000 0.458 27 S N 0.951 116.697 115.700 0.077 0.000 2.383 27 S HA -0.143 4.328 4.470 0.002 0.000 0.227 27 S C 1.873 176.512 174.600 0.065 0.000 1.026 27 S CA 0.965 59.147 58.200 -0.031 0.000 0.981 27 S CB -0.271 62.746 63.200 -0.305 0.000 0.818 27 S HN 0.250 nan 8.310 nan 0.000 0.472 28 L N 1.780 123.083 121.223 0.134 0.000 2.005 28 L HA -0.012 4.329 4.340 0.002 0.000 0.207 28 L C 2.403 179.409 176.870 0.227 0.000 1.072 28 L CA 2.147 57.115 54.840 0.212 0.000 0.744 28 L CB -1.278 40.936 42.059 0.259 0.000 0.895 28 L HN 0.289 nan 8.230 nan 0.000 0.433 29 S N -1.598 114.230 115.700 0.214 0.000 2.365 29 S HA -0.334 4.137 4.470 0.002 0.000 0.225 29 S C 2.156 176.916 174.600 0.267 0.000 1.039 29 S CA 1.706 60.028 58.200 0.203 0.000 1.033 29 S CB -0.817 62.485 63.200 0.170 0.000 0.887 29 S HN 0.636 nan 8.310 nan 0.000 0.447 30 Y N 1.630 122.054 120.300 0.206 0.000 2.097 30 Y HA -0.116 4.436 4.550 0.002 0.000 0.282 30 Y C 2.094 178.247 175.900 0.422 0.000 1.152 30 Y CA 2.089 60.366 58.100 0.296 0.000 1.136 30 Y CB -0.386 38.156 38.460 0.137 0.000 0.975 30 Y HN 0.258 nan 8.280 nan 0.000 0.498 31 L N -0.037 121.557 121.223 0.619 0.000 2.079 31 L HA -0.287 4.054 4.340 0.002 0.000 0.210 31 L C 2.439 179.584 176.870 0.459 0.000 1.081 31 L CA 1.641 56.812 54.840 0.551 0.000 0.752 31 L CB -0.586 41.648 42.059 0.293 0.000 0.896 31 L HN 0.378 nan 8.230 nan 0.000 0.433 32 Q N -0.832 119.148 119.800 0.301 0.000 2.172 32 Q HA -0.144 4.198 4.340 0.002 0.000 0.200 32 Q C 2.060 178.149 176.000 0.149 0.000 0.964 32 Q CA 1.914 57.846 55.803 0.217 0.000 0.855 32 Q CB -0.032 28.799 28.738 0.155 0.000 0.918 32 Q HN 0.617 nan 8.270 nan 0.000 0.444 33 T N -3.528 111.091 114.554 0.108 0.000 3.044 33 T HA 0.038 4.389 4.350 0.002 0.000 0.250 33 T C 0.048 174.594 174.700 -0.257 0.000 1.081 33 T CA -0.040 62.015 62.100 -0.075 0.000 1.040 33 T CB 0.043 68.824 68.868 -0.145 0.000 0.962 33 T HN 0.109 nan 8.240 nan 0.000 0.506 34 H N 2.083 121.081 119.070 -0.121 0.000 2.691 34 H HA 0.450 5.008 4.556 0.002 0.000 0.281 34 H C 0.609 175.828 175.328 -0.181 0.000 1.121 34 H CA -0.274 55.663 56.048 -0.186 0.000 1.254 34 H CB 1.008 30.598 29.762 -0.287 0.000 1.390 34 H HN 0.263 nan 8.280 nan 0.000 0.491 35 T N 0.010 114.432 114.554 -0.219 0.000 3.243 35 T HA 0.701 5.053 4.350 0.002 0.000 0.264 35 T C 0.421 174.729 174.700 -0.654 0.000 1.000 35 T CA -0.326 61.554 62.100 -0.366 0.000 0.901 35 T CB -0.059 68.690 68.868 -0.199 0.000 1.083 35 T HN 0.523 nan 8.240 nan 0.000 0.559 36 A N 0.640 122.940 122.820 -0.867 0.000 2.594 36 A HA 0.874 5.196 4.320 0.002 0.000 0.295 36 A C -0.130 176.923 177.584 -0.885 0.000 1.071 36 A CA -0.749 50.669 52.037 -1.031 0.000 0.685 36 A CB 0.679 19.399 19.000 -0.467 0.000 1.285 36 A HN 0.815 nan 8.150 nan 0.000 0.405 37 A N 0.970 123.365 122.820 -0.708 0.000 2.567 37 A HA 0.521 4.842 4.320 0.002 0.000 0.240 37 A C 0.716 178.294 177.584 -0.011 0.000 1.053 37 A CA 1.236 53.166 52.037 -0.179 0.000 0.755 37 A CB -0.673 18.325 19.000 -0.002 0.000 0.978 37 A HN 2.203 nan 8.150 nan 0.000 0.507 38 T N 0.124 114.777 114.554 0.165 0.000 2.883 38 T HA 0.677 5.028 4.350 0.002 0.000 0.301 38 T C -2.232 172.602 174.700 0.224 0.000 1.158 38 T CA -1.224 60.996 62.100 0.201 0.000 1.007 38 T CB 1.961 71.009 68.868 0.299 0.000 1.186 38 T HN 0.288 nan 8.240 nan 0.000 0.499 39 P HA -0.163 nan 4.420 nan 0.000 0.215 39 P C 1.449 178.789 177.300 0.065 0.000 1.153 39 P CA 1.015 64.161 63.100 0.077 0.000 0.853 39 P CB 0.198 31.919 31.700 0.035 0.000 0.788 40 R N -1.122 119.449 120.500 0.117 0.000 2.081 40 R HA -0.193 4.148 4.340 0.002 0.000 0.235 40 R C 2.581 179.050 176.300 0.282 0.000 1.131 40 R CA 1.321 57.472 56.100 0.084 0.000 0.960 40 R CB -0.912 29.309 30.300 -0.132 0.000 0.856 40 R HN 0.117 nan 8.270 nan 0.000 0.436 41 Y N 1.096 121.590 120.300 0.323 0.000 2.133 41 Y HA -0.213 4.338 4.550 0.002 0.000 0.287 41 Y C 2.634 178.665 175.900 0.219 0.000 1.134 41 Y CA 2.364 60.711 58.100 0.412 0.000 1.133 41 Y CB -0.492 38.283 38.460 0.525 0.000 0.987 41 Y HN 0.253 nan 8.280 nan 0.000 0.502 42 T N -3.136 111.648 114.554 0.383 0.000 2.833 42 T HA -0.181 4.170 4.350 0.002 0.000 0.269 42 T C 1.768 176.415 174.700 -0.089 0.000 1.054 42 T CA 1.888 64.104 62.100 0.193 0.000 1.135 42 T CB -1.074 67.916 68.868 0.203 0.000 0.869 42 T HN 0.371 nan 8.240 nan 0.000 0.466 43 T N 0.265 114.668 114.554 -0.252 0.000 2.788 43 T HA -0.028 4.323 4.350 0.002 0.000 0.268 43 T C 1.170 175.379 174.700 -0.818 0.000 1.044 43 T CA 1.555 63.286 62.100 -0.615 0.000 1.139 43 T CB -0.384 67.955 68.868 -0.882 0.000 0.867 43 T HN 0.723 nan 8.240 nan 0.000 0.454 44 W N -1.000 120.116 121.300 -0.307 0.000 2.907 44 W HA 0.406 5.068 4.660 0.002 0.000 0.271 44 W C 1.159 177.262 176.519 -0.693 0.000 1.253 44 W CA -0.611 56.411 57.345 -0.538 0.000 1.501 44 W CB 0.253 29.266 29.460 -0.746 0.000 1.047 44 W HN 0.131 nan 8.180 nan 0.000 0.610 45 F N 0.153 119.971 119.950 -0.221 0.000 2.706 45 F HA 0.464 4.992 4.527 0.001 0.000 0.313 45 F C 1.471 177.137 175.800 -0.223 0.000 1.096 45 F CA 0.230 57.990 58.000 -0.400 0.000 1.219 45 F CB 0.175 38.576 39.000 -0.999 0.000 1.051 45 F HN -0.093 nan 8.300 nan 0.000 0.568 46 G N 0.614 109.422 108.800 0.013 0.000 2.693 46 G HA2 -0.236 3.725 3.960 0.002 0.000 0.226 46 G HA3 -0.236 3.725 3.960 0.002 0.000 0.226 46 G C -0.270 174.761 174.900 0.218 0.000 1.354 46 G CA -0.687 44.465 45.100 0.086 0.000 0.873 46 G HN 0.106 nan 8.290 nan 0.000 0.562 47 S N -0.301 115.505 115.700 0.177 0.000 2.558 47 S HA 0.231 4.702 4.470 0.002 0.000 0.293 47 S C 0.105 174.888 174.600 0.304 0.000 1.292 47 S CA 0.365 58.691 58.200 0.211 0.000 1.063 47 S CB 0.524 63.801 63.200 0.128 0.000 0.831 47 S HN 0.814 nan 8.310 nan 0.000 0.499 48 Y N 4.781 125.198 120.300 0.194 0.000 2.359 48 Y HA 0.502 5.053 4.550 0.002 0.000 0.334 48 Y C 0.121 176.040 175.900 0.032 0.000 1.058 48 Y CA -0.404 57.751 58.100 0.092 0.000 1.244 48 Y CB 0.157 38.541 38.460 -0.128 0.000 1.187 48 Y HN 0.591 nan 8.280 nan 0.000 0.510 49 I N 1.210 121.653 120.570 -0.212 0.000 2.827 49 I HA 0.404 4.576 4.170 0.002 0.000 0.298 49 I C 0.306 176.259 176.117 -0.273 0.000 1.235 49 I CA -0.834 60.421 61.300 -0.074 0.000 1.021 49 I CB 2.053 40.050 38.000 -0.004 0.000 1.259 49 I HN 0.468 nan 8.210 nan 0.000 0.427 50 S N 2.527 118.179 115.700 -0.080 0.000 2.368 50 S HA -0.241 4.230 4.470 0.002 0.000 0.226 50 S C 1.958 176.528 174.600 -0.049 0.000 1.044 50 S CA 2.474 60.649 58.200 -0.042 0.000 1.062 50 S CB -0.550 62.673 63.200 0.038 0.000 0.931 50 S HN 0.948 nan 8.310 nan 0.000 0.440 51 S N 2.053 117.727 115.700 -0.043 0.000 2.370 51 S HA -0.152 4.320 4.470 0.002 0.000 0.226 51 S C 1.810 176.364 174.600 -0.076 0.000 1.033 51 S CA 1.109 59.283 58.200 -0.043 0.000 1.011 51 S CB -0.431 62.754 63.200 -0.026 0.000 0.852 51 S HN 0.454 nan 8.310 nan 0.000 0.457 52 R N 0.120 120.567 120.500 -0.089 0.000 2.073 52 R HA -0.018 4.323 4.340 0.002 0.000 0.229 52 R C 2.652 178.870 176.300 -0.137 0.000 1.120 52 R CA 1.380 57.421 56.100 -0.099 0.000 0.967 52 R CB -0.673 29.606 30.300 -0.035 0.000 0.862 52 R HN 0.660 nan 8.270 nan 0.000 0.436 53 H N 0.140 119.051 119.070 -0.264 0.000 2.387 53 H HA -0.062 4.495 4.556 0.002 0.000 0.299 53 H C 1.971 177.205 175.328 -0.156 0.000 1.090 53 H CA 1.760 57.659 56.048 -0.248 0.000 1.332 53 H CB 0.188 29.604 29.762 -0.577 0.000 1.386 53 H HN 0.117 nan 8.280 nan 0.000 0.516 54 S N -0.466 115.131 115.700 -0.171 0.000 2.382 54 S HA -0.123 4.348 4.470 0.002 0.000 0.228 54 S C 2.095 176.553 174.600 -0.237 0.000 1.027 54 S CA 1.714 59.815 58.200 -0.164 0.000 0.991 54 S CB -0.378 62.791 63.200 -0.052 0.000 0.823 54 S HN 0.562 nan 8.310 nan 0.000 0.469 55 T N 2.177 116.570 114.554 -0.269 0.000 2.674 55 T HA -0.106 4.245 4.350 0.002 0.000 0.265 55 T C 1.935 176.218 174.700 -0.696 0.000 1.039 55 T CA 1.907 63.772 62.100 -0.392 0.000 1.150 55 T CB -0.713 67.963 68.868 -0.320 0.000 0.864 55 T HN 0.529 nan 8.240 nan 0.000 0.427 56 V N 0.606 120.132 119.914 -0.647 0.000 2.515 56 V HA -0.013 4.109 4.120 0.002 0.000 0.250 56 V C 2.364 178.322 176.094 -0.227 0.000 1.058 56 V CA 1.110 63.045 62.300 -0.610 0.000 1.064 56 V CB -1.197 30.020 31.823 -1.009 0.000 0.675 56 V HN 0.290 nan 8.190 nan 0.000 0.461 57 L N 0.752 121.797 121.223 -0.298 0.000 2.042 57 L HA -0.132 4.210 4.340 0.002 0.000 0.210 57 L C 2.534 179.403 176.870 -0.002 0.000 1.076 57 L CA 2.563 57.317 54.840 -0.143 0.000 0.749 57 L CB -1.108 40.776 42.059 -0.292 0.000 0.893 57 L HN 0.496 nan 8.230 nan 0.000 0.432 58 Q N -0.843 118.912 119.800 -0.075 0.000 2.050 58 Q HA -0.206 4.135 4.340 0.002 0.000 0.202 58 Q C 2.173 178.246 176.000 0.121 0.000 0.980 58 Q CA 2.173 57.983 55.803 0.011 0.000 0.840 58 Q CB -0.374 28.352 28.738 -0.021 0.000 0.898 58 Q HN 0.741 nan 8.270 nan 0.000 0.424 59 H N -1.864 117.208 119.070 0.002 0.000 2.319 59 H HA -0.182 4.375 4.556 0.002 0.000 0.299 59 H C 1.569 176.858 175.328 -0.065 0.000 1.092 59 H CA 1.424 57.436 56.048 -0.059 0.000 1.302 59 H CB -0.086 29.613 29.762 -0.104 0.000 1.373 59 H HN 0.336 nan 8.280 nan 0.000 0.497 60 Y N 0.222 120.659 120.300 0.228 0.000 2.439 60 Y HA -0.148 4.403 4.550 0.002 0.000 0.292 60 Y C 2.714 178.721 175.900 0.179 0.000 1.130 60 Y CA 0.967 59.198 58.100 0.217 0.000 1.254 60 Y CB -0.000 38.590 38.460 0.217 0.000 1.000 60 Y HN 0.139 nan 8.280 nan 0.000 0.554 61 T N -0.532 114.174 114.554 0.254 0.000 2.777 61 T HA -0.152 4.199 4.350 0.002 0.000 0.266 61 T C 1.285 176.075 174.700 0.150 0.000 1.040 61 T CA 1.635 63.843 62.100 0.179 0.000 1.141 61 T CB -0.223 68.717 68.868 0.121 0.000 0.868 61 T HN 0.309 nan 8.240 nan 0.000 0.444 62 D N 0.855 121.334 120.400 0.131 0.000 2.123 62 D HA 0.064 4.706 4.640 0.002 0.000 0.200 62 D C 2.121 178.499 176.300 0.130 0.000 0.976 62 D CA 0.834 54.892 54.000 0.097 0.000 0.831 62 D CB -0.235 40.604 40.800 0.066 0.000 0.974 62 D HN 0.336 nan 8.370 nan 0.000 0.469 63 M N 0.462 120.159 119.600 0.161 0.000 2.213 63 M HA -0.163 4.318 4.480 0.002 0.000 0.263 63 M C 1.844 178.323 176.300 0.298 0.000 1.062 63 M CA 0.902 56.337 55.300 0.225 0.000 1.105 63 M CB -0.252 32.475 32.600 0.212 0.000 1.385 63 M HN -0.065 nan 8.290 nan 0.000 0.417 64 N N 0.365 119.237 118.700 0.286 0.000 2.223 64 N HA -0.134 4.607 4.740 0.002 0.000 0.185 64 N C 1.571 177.204 175.510 0.204 0.000 1.016 64 N CA 1.718 54.933 53.050 0.275 0.000 0.863 64 N CB 0.016 38.651 38.487 0.247 0.000 0.983 64 N HN 0.310 nan 8.380 nan 0.000 0.429 65 S N -1.582 114.212 115.700 0.156 0.000 2.562 65 S HA 0.098 4.569 4.470 0.002 0.000 0.221 65 S C 0.529 175.188 174.600 0.098 0.000 0.975 65 S CA -0.457 57.807 58.200 0.106 0.000 0.918 65 S CB -0.485 62.756 63.200 0.068 0.000 0.772 65 S HN 0.246 nan 8.310 nan 0.000 0.531 66 N N 1.858 120.630 118.700 0.120 0.000 2.467 66 N HA 0.130 4.871 4.740 0.002 0.000 0.262 66 N C -1.343 174.176 175.510 0.014 0.000 1.234 66 N CA -0.036 53.065 53.050 0.084 0.000 0.952 66 N CB 0.480 38.935 38.487 -0.053 0.000 1.158 66 N HN 0.188 nan 8.380 nan 0.000 0.463 67 D N 1.428 121.799 120.400 -0.049 0.000 2.438 67 D HA 0.169 4.810 4.640 0.002 0.000 0.257 67 D C 0.222 176.362 176.300 -0.267 0.000 1.148 67 D CA -0.535 53.440 54.000 -0.042 0.000 0.902 67 D CB 0.059 40.871 40.800 0.020 0.000 1.062 67 D HN 0.309 nan 8.370 nan 0.000 0.518 68 F N 1.426 121.148 119.950 -0.380 0.000 2.202 68 F HA -0.202 4.326 4.527 0.002 0.000 0.301 68 F C 2.716 178.358 175.800 -0.263 0.000 1.082 68 F CA 1.382 58.974 58.000 -0.681 0.000 1.313 68 F CB -0.324 38.463 39.000 -0.355 0.000 1.024 68 F HN 0.388 nan 8.300 nan 0.000 0.495 69 S N -0.927 114.832 115.700 0.098 0.000 2.447 69 S HA -0.135 4.336 4.470 0.002 0.000 0.233 69 S C 1.762 176.413 174.600 0.086 0.000 1.006 69 S CA 0.962 59.251 58.200 0.150 0.000 0.957 69 S CB -0.798 62.474 63.200 0.119 0.000 0.773 69 S HN 0.359 nan 8.310 nan 0.000 0.507 70 S N -0.745 114.955 115.700 -0.001 0.000 2.577 70 S HA 0.303 4.774 4.470 0.002 0.000 0.219 70 S C 0.211 174.758 174.600 -0.088 0.000 0.962 70 S CA -0.956 57.225 58.200 -0.033 0.000 0.921 70 S CB -0.747 62.448 63.200 -0.009 0.000 0.789 70 S HN 0.590 nan 8.310 nan 0.000 0.497 71 Y N 2.152 122.202 120.300 -0.417 0.000 2.480 71 Y HA 0.152 4.703 4.550 0.002 0.000 0.338 71 Y C 0.574 175.925 175.900 -0.916 0.000 1.220 71 Y CA -0.535 57.094 58.100 -0.784 0.000 1.430 71 Y CB 0.618 38.375 38.460 -1.171 0.000 1.311 71 Y HN 0.181 nan 8.280 nan 0.000 0.575 72 S N 4.552 119.858 115.700 -0.656 0.000 2.400 72 S HA 0.249 4.721 4.470 0.002 0.000 0.295 72 S C -0.846 173.390 174.600 -0.607 0.000 1.113 72 S CA -0.492 57.395 58.200 -0.522 0.000 1.064 72 S CB -0.408 62.566 63.200 -0.376 0.000 0.990 72 S HN 0.338 nan 8.310 nan 0.000 0.502 73 F N 2.278 122.080 119.950 -0.246 0.000 2.408 73 F HA 0.325 4.853 4.527 0.002 0.000 0.344 73 F C 0.803 176.535 175.800 -0.114 0.000 1.112 73 F CA -0.690 57.210 58.000 -0.168 0.000 1.096 73 F CB 0.929 39.932 39.000 0.005 0.000 1.129 73 F HN 0.354 nan 8.300 nan 0.000 0.486 74 D N 2.877 123.266 120.400 -0.017 0.000 2.425 74 D HA 0.254 4.895 4.640 0.002 0.000 0.240 74 D C -0.511 175.869 176.300 0.134 0.000 1.080 74 D CA -0.357 53.650 54.000 0.011 0.000 0.836 74 D CB 1.619 42.328 40.800 -0.150 0.000 1.125 74 D HN 0.600 nan 8.370 nan 0.000 0.525 75 c N 2.857 121.581 118.600 0.207 0.000 2.688 75 c HA 0.077 4.648 4.570 0.002 0.000 0.297 75 c C 2.218 176.431 174.090 0.206 0.000 1.308 75 c CA 0.067 56.558 56.329 0.270 0.000 1.726 75 c CB -1.492 41.177 42.510 0.265 0.000 1.982 75 c HN 0.742 nan 8.230 nan 0.000 0.604 76 T N -2.783 111.881 114.554 0.183 0.000 2.995 76 T HA -0.094 4.258 4.350 0.002 0.000 0.269 76 T C 0.898 175.700 174.700 0.170 0.000 1.091 76 T CA 0.350 62.544 62.100 0.157 0.000 1.128 76 T CB -0.457 68.501 68.868 0.150 0.000 0.891 76 T HN 0.546 nan 8.240 nan 0.000 0.492 77 c N 2.411 121.138 118.600 0.212 0.000 2.653 77 c HA 0.519 5.091 4.570 0.002 0.000 0.421 77 c C 1.630 175.844 174.090 0.207 0.000 1.334 77 c CA 0.452 56.912 56.329 0.218 0.000 1.885 77 c CB 0.086 42.760 42.510 0.273 0.000 2.645 77 c HN 0.618 nan 8.230 nan 0.000 0.601 78 T N 3.667 118.320 114.554 0.166 0.000 3.337 78 T HA 0.378 4.729 4.350 0.002 0.000 0.299 78 T C 0.228 175.006 174.700 0.130 0.000 0.998 78 T CA 0.334 62.525 62.100 0.151 0.000 0.948 78 T CB -0.512 68.418 68.868 0.104 0.000 1.170 78 T HN 0.986 nan 8.240 nan 0.000 0.508 79 A N 0.951 123.852 122.820 0.135 0.000 2.475 79 A HA 0.672 4.993 4.320 0.002 0.000 0.293 79 A C 1.714 179.364 177.584 0.111 0.000 1.252 79 A CA 0.289 52.391 52.037 0.108 0.000 0.920 79 A CB -0.333 18.728 19.000 0.103 0.000 1.125 79 A HN 0.607 nan 8.150 nan 0.000 0.528 80 A N 2.606 125.481 122.820 0.092 0.000 2.178 80 A HA 0.123 4.445 4.320 0.002 0.000 0.218 80 A C 1.862 179.493 177.584 0.078 0.000 1.157 80 A CA 1.607 53.692 52.037 0.080 0.000 0.689 80 A CB -0.276 18.763 19.000 0.065 0.000 0.787 80 A HN 1.158 nan 8.150 nan 0.000 0.465 81 G N -0.953 107.901 108.800 0.090 0.000 3.042 81 G HA2 0.341 4.302 3.960 0.002 0.000 0.212 81 G HA3 0.341 4.302 3.960 0.002 0.000 0.212 81 G C 0.487 175.485 174.900 0.163 0.000 1.166 81 G CA 0.912 46.078 45.100 0.109 0.000 0.767 81 G HN 0.646 nan 8.290 nan 0.000 0.546 82 T N -3.111 111.555 114.554 0.186 0.000 2.933 82 T HA 0.539 4.890 4.350 0.002 0.000 0.305 82 T C 0.283 175.187 174.700 0.339 0.000 1.092 82 T CA -0.769 61.498 62.100 0.279 0.000 1.008 82 T CB 1.721 70.693 68.868 0.173 0.000 1.102 82 T HN -0.168 nan 8.240 nan 0.000 0.469 83 F N 1.470 121.472 119.950 0.087 0.000 2.053 83 F HA 0.608 5.136 4.527 0.002 0.000 0.292 83 F C 1.654 177.479 175.800 0.042 0.000 1.125 83 F CA 1.005 59.064 58.000 0.098 0.000 1.193 83 F CB -0.530 38.530 39.000 0.099 0.000 0.996 83 F HN 1.001 nan 8.300 nan 0.000 0.470 84 A N -2.223 120.739 122.820 0.236 0.000 2.536 84 A HA 0.652 4.973 4.320 0.002 0.000 0.293 84 A C -2.021 175.655 177.584 0.152 0.000 1.119 84 A CA -0.387 51.686 52.037 0.060 0.000 0.654 84 A CB 0.898 19.829 19.000 -0.115 0.000 1.291 84 A HN 0.361 nan 8.150 nan 0.000 0.439 85 Y N -2.333 117.966 120.300 -0.002 0.000 2.641 85 Y HA 0.743 5.294 4.550 0.002 0.000 0.333 85 Y C -0.846 175.013 175.900 -0.068 0.000 1.174 85 Y CA -0.809 57.255 58.100 -0.061 0.000 1.057 85 Y CB 0.878 39.260 38.460 -0.130 0.000 1.322 85 Y HN 1.760 nan 8.280 nan 0.000 0.457 86 V N -1.243 118.668 119.914 -0.004 0.000 3.206 86 V HA 0.668 4.790 4.120 0.002 0.000 0.305 86 V C -2.008 173.977 176.094 -0.181 0.000 1.257 86 V CA -1.528 60.704 62.300 -0.112 0.000 1.057 86 V CB 2.178 33.864 31.823 -0.228 0.000 1.075 86 V HN 0.893 nan 8.190 nan 0.000 0.443 87 Y N 0.999 121.429 120.300 0.217 0.000 2.331 87 Y HA 0.512 5.063 4.550 0.002 0.000 0.338 87 Y C -1.892 174.120 175.900 0.186 0.000 0.976 87 Y CA -1.960 56.224 58.100 0.139 0.000 1.137 87 Y CB 2.172 40.716 38.460 0.139 0.000 1.172 87 Y HN 0.437 nan 8.280 nan 0.000 0.478 88 P HA -0.201 nan 4.420 nan 0.000 0.217 88 P C 0.318 177.798 177.300 0.301 0.000 1.148 88 P CA 1.835 65.074 63.100 0.232 0.000 0.828 88 P CB 0.130 31.880 31.700 0.083 0.000 0.783 89 N N -1.911 116.920 118.700 0.219 0.000 2.314 89 N HA 0.034 4.775 4.740 0.002 0.000 0.200 89 N C 0.224 175.819 175.510 0.142 0.000 1.135 89 N CA -0.202 52.936 53.050 0.146 0.000 0.835 89 N CB 0.046 38.577 38.487 0.073 0.000 0.989 89 N HN -0.182 nan 8.380 nan 0.000 0.478 90 R N 1.276 121.911 120.500 0.225 0.000 2.564 90 R HA 0.166 4.507 4.340 0.002 0.000 0.282 90 R C -1.242 175.047 176.300 -0.019 0.000 1.573 90 R CA -0.746 55.444 56.100 0.149 0.000 1.588 90 R CB -0.280 30.187 30.300 0.279 0.000 1.154 90 R HN 0.205 nan 8.270 nan 0.000 0.606 91 F N 1.018 120.739 119.950 -0.382 0.000 2.553 91 F HA 0.230 4.758 4.527 0.002 0.000 0.356 91 F C 1.503 176.691 175.800 -1.021 0.000 1.142 91 F CA 1.968 59.349 58.000 -1.031 0.000 1.322 91 F CB 0.750 39.335 39.000 -0.692 0.000 1.126 91 F HN 0.798 nan 8.300 nan 0.000 0.599 92 G N 2.747 109.868 108.800 -2.797 0.000 2.184 92 G HA2 -0.246 3.715 3.960 0.002 0.000 0.264 92 G HA3 -0.246 3.715 3.960 0.002 0.000 0.264 92 G C 0.154 174.273 174.900 -1.302 0.000 0.975 92 G CA 0.317 44.188 45.100 -2.049 0.000 0.642 92 G HN 0.900 nan 8.290 nan 0.000 0.536 93 T N 0.408 114.424 114.554 -0.897 0.000 2.812 93 T HA 0.599 4.951 4.350 0.002 0.000 0.282 93 T C -0.275 174.124 174.700 -0.502 0.000 0.990 93 T CA -0.345 61.375 62.100 -0.634 0.000 0.960 93 T CB 2.574 71.185 68.868 -0.429 0.000 0.948 93 T HN 0.557 nan 8.240 nan 0.000 0.438 94 V N 4.022 123.581 119.914 -0.590 0.000 2.540 94 V HA 0.442 4.564 4.120 0.002 0.000 0.302 94 V C -1.309 174.467 176.094 -0.530 0.000 1.035 94 V CA -1.066 61.004 62.300 -0.384 0.000 0.873 94 V CB 1.327 33.108 31.823 -0.071 0.000 0.992 94 V HN 0.816 nan 8.190 nan 0.000 0.428 95 Y N 4.753 124.765 120.300 -0.479 0.000 2.353 95 Y HA 0.621 5.172 4.550 0.002 0.000 0.340 95 Y C 0.124 175.718 175.900 -0.510 0.000 0.972 95 Y CA -0.622 57.124 58.100 -0.589 0.000 1.157 95 Y CB 1.048 38.767 38.460 -1.236 0.000 1.157 95 Y HN 0.436 nan 8.280 nan 0.000 0.495 96 L N 3.613 124.717 121.223 -0.199 0.000 2.307 96 L HA 0.569 4.910 4.340 0.002 0.000 0.282 96 L C -0.260 176.608 176.870 -0.004 0.000 1.051 96 L CA -0.465 54.197 54.840 -0.297 0.000 0.804 96 L CB 0.889 42.584 42.059 -0.607 0.000 1.197 96 L HN 0.680 nan 8.230 nan 0.000 0.431 97 c N 0.567 119.179 118.600 0.021 0.000 2.656 97 c HA 0.463 5.034 4.570 0.002 0.000 0.404 97 c C 1.979 176.186 174.090 0.195 0.000 1.423 97 c CA -0.101 56.330 56.329 0.170 0.000 1.784 97 c CB 1.155 43.778 42.510 0.188 0.000 2.093 97 c HN 1.026 nan 8.230 nan 0.000 0.492 98 G N 0.463 109.399 108.800 0.227 0.000 2.476 98 G HA2 -0.157 3.804 3.960 0.002 0.000 0.218 98 G HA3 -0.157 3.804 3.960 0.002 0.000 0.218 98 G C 1.639 176.614 174.900 0.125 0.000 1.164 98 G CA 1.332 46.586 45.100 0.257 0.000 0.768 98 G HN 1.007 nan 8.290 nan 0.000 0.560 99 A N 0.027 122.825 122.820 -0.036 0.000 2.019 99 A HA 0.072 4.393 4.320 0.002 0.000 0.219 99 A C 2.111 179.301 177.584 -0.656 0.000 1.164 99 A CA 1.485 53.337 52.037 -0.309 0.000 0.644 99 A CB -0.493 18.315 19.000 -0.319 0.000 0.805 99 A HN 0.431 nan 8.150 nan 0.000 0.449 100 F N -0.597 118.929 119.950 -0.706 0.000 2.134 100 F HA -0.176 4.352 4.527 0.002 0.000 0.299 100 F C 1.766 177.149 175.800 -0.695 0.000 1.097 100 F CA 1.707 59.218 58.000 -0.814 0.000 1.264 100 F CB -0.385 38.089 39.000 -0.877 0.000 1.001 100 F HN 0.425 nan 8.300 nan 0.000 0.479 101 W N 0.634 121.872 121.300 -0.105 0.000 2.519 101 W HA 0.013 4.674 4.660 0.002 0.000 0.266 101 W C 2.095 178.492 176.519 -0.204 0.000 1.253 101 W CA 0.496 57.756 57.345 -0.142 0.000 1.274 101 W CB -0.415 29.034 29.460 -0.018 0.000 1.114 101 W HN -0.129 nan 8.180 nan 0.000 0.596 102 K N 0.213 120.561 120.400 -0.088 0.000 2.305 102 K HA 0.168 4.489 4.320 0.002 0.000 0.199 102 K C 1.148 177.649 176.600 -0.166 0.000 1.047 102 K CA 0.314 56.542 56.287 -0.098 0.000 0.976 102 K CB -0.146 32.297 32.500 -0.095 0.000 0.765 102 K HN -0.020 nan 8.250 nan 0.000 0.474 103 A N 3.222 125.855 122.820 -0.312 0.000 2.351 103 A HA 0.246 4.567 4.320 0.002 0.000 0.257 103 A C -2.240 175.214 177.584 -0.216 0.000 1.087 103 A CA -1.302 50.582 52.037 -0.255 0.000 0.798 103 A CB -0.087 18.719 19.000 -0.323 0.000 1.033 103 A HN -0.027 nan 8.150 nan 0.000 0.488 104 P HA 0.157 nan 4.420 nan 0.000 0.274 104 P C 0.547 177.770 177.300 -0.128 0.000 1.237 104 P CA -0.098 62.943 63.100 -0.098 0.000 0.793 104 P CB 0.662 32.336 31.700 -0.044 0.000 0.977 105 T N -0.317 114.169 114.554 -0.113 0.000 2.708 105 T HA -0.045 4.306 4.350 0.002 0.000 0.266 105 T C 1.066 175.713 174.700 -0.089 0.000 1.037 105 T CA 1.895 63.923 62.100 -0.121 0.000 1.146 105 T CB -0.535 68.274 68.868 -0.097 0.000 0.865 105 T HN 0.725 nan 8.240 nan 0.000 0.435 106 T N -1.585 112.937 114.554 -0.054 0.000 2.930 106 T HA 0.689 5.041 4.350 0.002 0.000 0.290 106 T C 0.164 174.902 174.700 0.064 0.000 1.052 106 T CA -0.173 61.928 62.100 0.002 0.000 1.017 106 T CB 2.252 71.081 68.868 -0.065 0.000 1.137 106 T HN 0.635 nan 8.240 nan 0.000 0.511 107 G N 0.444 109.335 108.800 0.152 0.000 2.409 107 G HA2 0.132 4.093 3.960 0.002 0.000 0.421 107 G HA3 0.132 4.093 3.960 0.002 0.000 0.421 107 G C -0.428 174.516 174.900 0.072 0.000 1.259 107 G CA -0.516 44.638 45.100 0.090 0.000 1.011 107 G HN 1.027 nan 8.290 nan 0.000 0.497 108 T N 1.594 116.171 114.554 0.039 0.000 2.834 108 T HA 0.436 4.788 4.350 0.002 0.000 0.298 108 T C 0.336 175.080 174.700 0.074 0.000 0.966 108 T CA 1.233 63.357 62.100 0.040 0.000 1.141 108 T CB 0.507 69.371 68.868 -0.007 0.000 0.905 108 T HN 0.844 nan 8.240 nan 0.000 0.535 109 D N 1.670 122.132 120.400 0.103 0.000 2.708 109 D HA -0.145 4.497 4.640 0.002 0.000 0.236 109 D C 0.610 177.005 176.300 0.157 0.000 1.146 109 D CA 1.029 55.074 54.000 0.074 0.000 0.662 109 D CB -1.190 39.633 40.800 0.039 0.000 1.059 109 D HN 0.694 nan 8.370 nan 0.000 0.428 110 S N -1.431 114.331 115.700 0.103 0.000 2.686 110 S HA 0.312 4.783 4.470 0.002 0.000 0.270 110 S C 1.454 176.070 174.600 0.028 0.000 1.194 110 S CA -0.585 57.652 58.200 0.062 0.000 0.990 110 S CB 1.608 64.852 63.200 0.072 0.000 1.029 110 S HN 0.177 nan 8.310 nan 0.000 0.560 111 Q N 0.212 119.917 119.800 -0.159 0.000 2.079 111 Q HA -0.070 4.271 4.340 0.002 0.000 0.200 111 Q C 2.534 178.574 176.000 0.066 0.000 0.974 111 Q CA 1.455 57.065 55.803 -0.323 0.000 0.840 111 Q CB -0.640 27.692 28.738 -0.678 0.000 0.898 111 Q HN 0.882 nan 8.270 nan 0.000 0.430 112 A N 1.043 123.885 122.820 0.036 0.000 1.902 112 A HA -0.108 4.213 4.320 0.002 0.000 0.217 112 A C 2.308 180.021 177.584 0.215 0.000 1.181 112 A CA 1.649 53.730 52.037 0.073 0.000 0.623 112 A CB -1.180 17.767 19.000 -0.088 0.000 0.818 112 A HN 0.479 nan 8.150 nan 0.000 0.443 113 G N -1.358 107.595 108.800 0.256 0.000 2.432 113 G HA2 -0.115 3.846 3.960 0.002 0.000 0.219 113 G HA3 -0.115 3.846 3.960 0.002 0.000 0.219 113 G C 1.524 176.476 174.900 0.088 0.000 1.135 113 G CA 1.578 46.753 45.100 0.124 0.000 0.767 113 G HN 0.428 nan 8.290 nan 0.000 0.550 114 T N 1.357 116.000 114.554 0.147 0.000 2.788 114 T HA -0.003 4.348 4.350 0.002 0.000 0.268 114 T C 2.379 177.209 174.700 0.217 0.000 1.044 114 T CA 0.657 62.858 62.100 0.168 0.000 1.139 114 T CB -0.152 68.940 68.868 0.372 0.000 0.867 114 T HN 0.156 nan 8.240 nan 0.000 0.454 115 L N 0.652 122.039 121.223 0.273 0.000 2.141 115 L HA -0.052 4.289 4.340 0.002 0.000 0.209 115 L C 2.579 179.673 176.870 0.373 0.000 1.094 115 L CA 0.774 55.824 54.840 0.350 0.000 0.763 115 L CB -0.650 41.624 42.059 0.359 0.000 0.908 115 L HN 0.172 nan 8.230 nan 0.000 0.437 116 V N -0.539 119.509 119.914 0.223 0.000 2.307 116 V HA -0.316 3.805 4.120 0.002 0.000 0.245 116 V C 2.409 178.567 176.094 0.106 0.000 1.045 116 V CA 2.045 64.465 62.300 0.200 0.000 1.024 116 V CB -0.703 31.200 31.823 0.133 0.000 0.651 116 V HN 0.534 nan 8.190 nan 0.000 0.449 117 H N 0.384 119.411 119.070 -0.072 0.000 2.290 117 H HA -0.188 4.369 4.556 0.002 0.000 0.298 117 H C 2.361 177.497 175.328 -0.320 0.000 1.087 117 H CA 2.088 58.002 56.048 -0.224 0.000 1.291 117 H CB 0.165 29.799 29.762 -0.214 0.000 1.369 117 H HN 0.316 nan 8.280 nan 0.000 0.492 118 E N 0.065 120.353 120.200 0.147 0.000 2.110 118 E HA -0.162 4.189 4.350 0.002 0.000 0.193 118 E C 2.486 178.897 176.600 -0.314 0.000 0.988 118 E CA 0.998 57.404 56.400 0.009 0.000 0.804 118 E CB -0.553 29.171 29.700 0.040 0.000 0.745 118 E HN 0.406 nan 8.360 nan 0.000 0.458 119 S N 1.063 116.723 115.700 -0.067 0.000 2.368 119 S HA -0.160 4.311 4.470 0.002 0.000 0.225 119 S C 2.136 176.665 174.600 -0.118 0.000 1.030 119 S CA 1.824 60.043 58.200 0.032 0.000 0.999 119 S CB -0.199 63.255 63.200 0.423 0.000 0.844 119 S HN 0.376 nan 8.310 nan 0.000 0.459 120 S N 0.196 115.739 115.700 -0.262 0.000 2.442 120 S HA -0.139 4.332 4.470 0.002 0.000 0.236 120 S C 1.707 176.046 174.600 -0.435 0.000 1.007 120 S CA 1.045 58.976 58.200 -0.448 0.000 0.965 120 S CB -0.838 61.927 63.200 -0.725 0.000 0.773 120 S HN 0.672 nan 8.310 nan 0.000 0.504 121 H N 0.739 119.565 119.070 -0.406 0.000 2.423 121 H HA 0.253 4.810 4.556 0.002 0.000 0.297 121 H C 0.108 175.290 175.328 -0.242 0.000 1.075 121 H CA -0.126 55.705 56.048 -0.362 0.000 1.342 121 H CB -0.576 28.956 29.762 -0.384 0.000 1.395 121 H HN 0.501 nan 8.280 nan 0.000 0.530 122 F N 1.100 121.083 119.950 0.055 0.000 2.608 122 F HA -0.104 4.424 4.527 0.002 0.000 0.380 122 F C 1.962 177.780 175.800 0.029 0.000 1.083 122 F CA -0.134 57.911 58.000 0.076 0.000 1.266 122 F CB 0.756 39.871 39.000 0.192 0.000 1.076 122 F HN -0.022 nan 8.300 nan 0.000 0.574 123 T N 1.738 116.434 114.554 0.236 0.000 2.699 123 T HA -0.268 4.083 4.350 0.002 0.000 0.268 123 T C 2.154 176.887 174.700 0.056 0.000 1.036 123 T CA 1.472 63.630 62.100 0.096 0.000 1.147 123 T CB -0.253 68.658 68.868 0.072 0.000 0.862 123 T HN 0.535 nan 8.240 nan 0.000 0.446 124 R N 1.128 121.666 120.500 0.063 0.000 2.159 124 R HA -0.061 4.280 4.340 0.002 0.000 0.237 124 R C 1.217 177.512 176.300 -0.007 0.000 1.131 124 R CA 1.208 57.276 56.100 -0.053 0.000 0.982 124 R CB -0.072 30.053 30.300 -0.291 0.000 0.868 124 R HN 0.283 nan 8.270 nan 0.000 0.453 125 N N -1.249 117.494 118.700 0.072 0.000 2.270 125 N HA 0.101 4.842 4.740 0.002 0.000 0.198 125 N C 0.576 175.997 175.510 -0.148 0.000 1.117 125 N CA 0.935 53.996 53.050 0.019 0.000 0.845 125 N CB 1.564 40.105 38.487 0.089 0.000 0.980 125 N HN 0.469 nan 8.380 nan 0.000 0.486 126 G N -0.458 108.259 108.800 -0.137 0.000 2.421 126 G HA2 -0.133 3.828 3.960 0.002 0.000 0.188 126 G HA3 -0.133 3.828 3.960 0.002 0.000 0.188 126 G C 0.539 175.307 174.900 -0.220 0.000 1.001 126 G CA 0.087 45.027 45.100 -0.267 0.000 0.693 126 G HN 0.562 nan 8.290 nan 0.000 0.479 127 G N 0.776 109.478 108.800 -0.164 0.000 2.351 127 G HA2 0.162 4.123 3.960 0.002 0.000 0.297 127 G HA3 0.162 4.123 3.960 0.002 0.000 0.297 127 G C 0.583 175.421 174.900 -0.104 0.000 1.054 127 G CA 1.282 46.333 45.100 -0.081 0.000 1.123 127 G HN 2.236 nan 8.290 nan 0.000 0.512 128 T N -1.821 112.613 114.554 -0.200 0.000 2.802 128 T HA 0.627 4.978 4.350 0.002 0.000 0.305 128 T C 0.430 175.136 174.700 0.009 0.000 1.053 128 T CA -0.092 61.908 62.100 -0.167 0.000 1.058 128 T CB 2.076 70.693 68.868 -0.419 0.000 0.988 128 T HN 0.322 nan 8.240 nan 0.000 0.539 129 K N 0.445 120.799 120.400 -0.076 0.000 2.313 129 K HA 0.397 4.718 4.320 0.002 0.000 0.235 129 K C -0.837 175.683 176.600 -0.133 0.000 1.035 129 K CA -0.912 55.245 56.287 -0.218 0.000 0.868 129 K CB 1.130 33.210 32.500 -0.700 0.000 1.232 129 K HN 0.627 nan 8.250 nan 0.000 0.459 130 D N 1.684 121.996 120.400 -0.146 0.000 2.772 130 D HA 0.146 4.787 4.640 0.002 0.000 0.273 130 D C 0.557 176.856 176.300 -0.002 0.000 1.233 130 D CA -0.011 54.002 54.000 0.021 0.000 0.984 130 D CB -0.086 40.784 40.800 0.117 0.000 1.000 130 D HN 0.389 nan 8.370 nan 0.000 0.514 131 Y N 0.662 121.026 120.300 0.107 0.000 2.314 131 Y HA 0.036 4.588 4.550 0.003 0.000 0.293 131 Y C 1.411 177.380 175.900 0.114 0.000 1.129 131 Y CA 0.323 58.480 58.100 0.095 0.000 1.201 131 Y CB 0.497 39.009 38.460 0.087 0.000 0.999 131 Y HN 0.186 nan 8.280 nan 0.000 0.541 132 A N -1.331 121.668 122.820 0.298 0.000 2.515 132 A HA 0.562 4.883 4.320 0.002 0.000 0.298 132 A C -2.217 175.546 177.584 0.300 0.000 1.059 132 A CA -0.488 51.705 52.037 0.261 0.000 0.698 132 A CB 0.901 20.039 19.000 0.231 0.000 1.289 132 A HN 0.122 nan 8.150 nan 0.000 0.404 133 Y N 1.100 121.487 120.300 0.144 0.000 2.376 133 Y HA 0.574 5.125 4.550 0.001 0.000 0.340 133 Y C 0.400 176.393 175.900 0.155 0.000 0.965 133 Y CA 0.545 58.727 58.100 0.137 0.000 1.078 133 Y CB 1.824 40.336 38.460 0.086 0.000 1.193 133 Y HN 2.139 nan 8.280 nan 0.000 0.452 134 G N 4.413 113.053 108.800 -0.267 0.000 2.690 134 G HA2 -0.194 3.767 3.960 0.002 0.000 0.686 134 G HA3 -0.194 3.767 3.960 0.002 0.000 0.686 134 G C 0.060 175.003 174.900 0.072 0.000 1.277 134 G CA -0.154 44.873 45.100 -0.122 0.000 0.799 134 G HN 0.738 nan 8.290 nan 0.000 0.613 135 Q N 0.288 119.965 119.800 -0.205 0.000 2.096 135 Q HA -0.150 4.191 4.340 0.002 0.000 0.204 135 Q C 3.186 179.199 176.000 0.022 0.000 0.982 135 Q CA 2.462 58.101 55.803 -0.274 0.000 0.850 135 Q CB -0.203 28.278 28.738 -0.429 0.000 0.901 135 Q HN 1.089 nan 8.270 nan 0.000 0.422 136 A N 1.159 123.975 122.820 -0.007 0.000 1.865 136 A HA -0.167 4.154 4.320 0.002 0.000 0.217 136 A C 2.310 179.926 177.584 0.053 0.000 1.191 136 A CA 1.842 53.885 52.037 0.011 0.000 0.623 136 A CB -0.851 18.153 19.000 0.007 0.000 0.826 136 A HN 0.420 nan 8.150 nan 0.000 0.444 137 A N -0.354 122.521 122.820 0.091 0.000 1.930 137 A HA 0.196 4.517 4.320 0.002 0.000 0.217 137 A C 2.503 180.178 177.584 0.151 0.000 1.175 137 A CA 2.041 54.149 52.037 0.118 0.000 0.627 137 A CB -1.004 18.086 19.000 0.150 0.000 0.815 137 A HN 1.073 nan 8.150 nan 0.000 0.443 138 A N -0.125 122.828 122.820 0.221 0.000 1.877 138 A HA -0.182 4.140 4.320 0.002 0.000 0.216 138 A C 2.134 179.865 177.584 0.245 0.000 1.186 138 A CA 1.858 54.083 52.037 0.313 0.000 0.620 138 A CB -0.441 18.879 19.000 0.533 0.000 0.822 138 A HN 0.523 nan 8.150 nan 0.000 0.443 139 K N -0.550 119.937 120.400 0.145 0.000 2.097 139 K HA -0.103 4.218 4.320 0.002 0.000 0.205 139 K C 2.467 179.037 176.600 -0.049 0.000 1.050 139 K CA 1.325 57.557 56.287 -0.091 0.000 0.938 139 K CB -0.209 32.148 32.500 -0.238 0.000 0.718 139 K HN 0.477 nan 8.250 nan 0.000 0.442 140 S N 1.223 116.924 115.700 0.002 0.000 2.368 140 S HA -0.130 4.341 4.470 0.002 0.000 0.225 140 S C 1.943 176.557 174.600 0.023 0.000 1.030 140 S CA 0.852 59.055 58.200 0.006 0.000 0.999 140 S CB -0.154 63.060 63.200 0.024 0.000 0.844 140 S HN 0.225 nan 8.310 nan 0.000 0.459 141 L N 1.860 123.117 121.223 0.057 0.000 2.046 141 L HA 0.132 4.473 4.340 0.002 0.000 0.208 141 L C 2.515 179.412 176.870 0.045 0.000 1.077 141 L CA 2.014 56.891 54.840 0.061 0.000 0.747 141 L CB -1.189 40.936 42.059 0.111 0.000 0.896 141 L HN 0.340 nan 8.230 nan 0.000 0.432 142 A N -1.672 121.174 122.820 0.044 0.000 1.902 142 A HA -0.201 4.120 4.320 0.002 0.000 0.217 142 A C 2.249 179.834 177.584 0.002 0.000 1.181 142 A CA 2.326 54.375 52.037 0.021 0.000 0.623 142 A CB -1.119 17.860 19.000 -0.035 0.000 0.818 142 A HN 0.514 nan 8.150 nan 0.000 0.443 143 T N -0.414 114.131 114.554 -0.016 0.000 2.896 143 T HA 0.006 4.357 4.350 0.002 0.000 0.263 143 T C 1.901 176.601 174.700 -0.001 0.000 1.050 143 T CA 1.566 63.658 62.100 -0.014 0.000 1.140 143 T CB -0.190 68.660 68.868 -0.029 0.000 0.877 143 T HN 0.429 nan 8.240 nan 0.000 0.457 144 M N 0.302 119.902 119.600 0.001 0.000 2.357 144 M HA 0.137 4.618 4.480 0.002 0.000 0.266 144 M C 0.303 176.600 176.300 -0.004 0.000 1.095 144 M CA 0.849 56.150 55.300 0.001 0.000 1.156 144 M CB 0.511 33.112 32.600 0.002 0.000 1.365 144 M HN -0.037 nan 8.290 nan 0.000 0.447 145 D N -0.518 119.878 120.400 -0.006 0.000 2.364 145 D HA 0.231 4.872 4.640 0.002 0.000 0.251 145 D C -2.297 173.998 176.300 -0.008 0.000 1.282 145 D CA -1.579 52.407 54.000 -0.023 0.000 0.927 145 D CB 1.264 42.024 40.800 -0.066 0.000 1.267 145 D HN -0.159 nan 8.370 nan 0.000 0.531 146 P HA -0.094 nan 4.420 nan 0.000 0.216 146 P C 0.839 178.158 177.300 0.031 0.000 1.150 146 P CA 0.872 63.997 63.100 0.040 0.000 0.837 146 P CB 0.543 32.274 31.700 0.051 0.000 0.786 147 D N -0.546 119.855 120.400 0.001 0.000 2.117 147 D HA -0.141 4.500 4.640 0.002 0.000 0.197 147 D C 1.777 178.069 176.300 -0.014 0.000 0.987 147 D CA 1.235 55.230 54.000 -0.008 0.000 0.829 147 D CB -0.387 40.399 40.800 -0.024 0.000 0.961 147 D HN 0.237 nan 8.370 nan 0.000 0.460 148 K N 0.321 120.669 120.400 -0.086 0.000 2.167 148 K HA 0.084 4.405 4.320 0.002 0.000 0.203 148 K C 2.098 178.740 176.600 0.069 0.000 1.052 148 K CA 0.752 56.928 56.287 -0.186 0.000 0.956 148 K CB 0.048 32.234 32.500 -0.524 0.000 0.735 148 K HN 0.005 nan 8.250 nan 0.000 0.451 149 A N 1.443 124.322 122.820 0.098 0.000 1.908 149 A HA -0.141 4.180 4.320 0.002 0.000 0.218 149 A C 2.248 180.015 177.584 0.304 0.000 1.181 149 A CA 1.889 54.049 52.037 0.206 0.000 0.627 149 A CB -0.840 18.265 19.000 0.175 0.000 0.818 149 A HN 0.210 nan 8.150 nan 0.000 0.445 150 V N -4.257 115.775 119.914 0.198 0.000 3.444 150 V HA 0.056 4.177 4.120 0.002 0.000 0.271 150 V C 1.294 177.598 176.094 0.349 0.000 1.188 150 V CA 1.301 63.652 62.300 0.084 0.000 1.168 150 V CB -0.471 31.260 31.823 -0.153 0.000 0.810 150 V HN 0.417 nan 8.190 nan 0.000 0.500 151 M N 1.057 120.873 119.600 0.360 0.000 2.502 151 M HA 0.379 4.860 4.480 0.002 0.000 0.351 151 M C 0.140 176.640 176.300 0.333 0.000 1.118 151 M CA 0.182 55.699 55.300 0.361 0.000 0.952 151 M CB -0.218 32.584 32.600 0.336 0.000 1.424 151 M HN 0.543 nan 8.290 nan 0.000 0.529 152 N N 0.400 119.323 118.700 0.371 0.000 2.392 152 N HA 0.406 5.147 4.740 0.002 0.000 0.283 152 N C 0.756 176.330 175.510 0.107 0.000 1.003 152 N CA 0.153 53.360 53.050 0.262 0.000 0.892 152 N CB 2.212 40.896 38.487 0.328 0.000 1.193 152 N HN 0.121 nan 8.380 nan 0.000 0.487 153 A N 3.588 126.256 122.820 -0.252 0.000 1.892 153 A HA -0.207 4.114 4.320 0.002 0.000 0.218 153 A C 1.560 178.841 177.584 -0.505 0.000 1.188 153 A CA 1.616 53.231 52.037 -0.705 0.000 0.631 153 A CB -0.376 17.653 19.000 -1.618 0.000 0.822 153 A HN 0.766 nan 8.150 nan 0.000 0.447 154 D N -0.184 120.020 120.400 -0.326 0.000 2.178 154 D HA -0.114 4.527 4.640 0.002 0.000 0.201 154 D C 1.773 177.835 176.300 -0.396 0.000 0.980 154 D CA 0.925 54.717 54.000 -0.347 0.000 0.842 154 D CB -0.393 40.311 40.800 -0.160 0.000 0.948 154 D HN 0.516 nan 8.370 nan 0.000 0.472 155 N N -0.280 118.403 118.700 -0.029 0.000 2.244 155 N HA -0.139 4.602 4.740 0.002 0.000 0.183 155 N C 1.496 176.944 175.510 -0.103 0.000 1.016 155 N CA 0.742 53.809 53.050 0.027 0.000 0.866 155 N CB -0.099 38.513 38.487 0.208 0.000 0.980 155 N HN 0.389 nan 8.380 nan 0.000 0.430 156 H N 0.934 120.007 119.070 0.005 0.000 2.333 156 H HA -0.023 4.534 4.556 0.002 0.000 0.302 156 H C 2.052 177.376 175.328 -0.007 0.000 1.075 156 H CA 1.142 57.306 56.048 0.193 0.000 1.348 156 H CB -0.117 29.688 29.762 0.072 0.000 1.393 156 H HN 0.341 nan 8.280 nan 0.000 0.509 157 E N 0.299 120.401 120.200 -0.163 0.000 2.058 157 E HA -0.222 4.130 4.350 0.002 0.000 0.194 157 E C 1.435 177.725 176.600 -0.516 0.000 0.997 157 E CA 1.330 57.523 56.400 -0.345 0.000 0.801 157 E CB -0.213 29.193 29.700 -0.490 0.000 0.746 157 E HN 0.639 nan 8.360 nan 0.000 0.450 158 Y N -0.960 118.956 120.300 -0.640 0.000 2.293 158 Y HA -0.152 4.399 4.550 0.002 0.000 0.291 158 Y C 2.152 177.254 175.900 -1.331 0.000 1.137 158 Y CA 0.427 57.827 58.100 -1.167 0.000 1.202 158 Y CB -0.168 37.088 38.460 -2.007 0.000 0.990 158 Y HN 0.186 nan 8.280 nan 0.000 0.537 159 F N 0.537 119.829 119.950 -1.097 0.000 2.146 159 F HA -0.216 4.312 4.527 0.002 0.000 0.298 159 F C 2.249 177.779 175.800 -0.451 0.000 1.096 159 F CA 1.579 59.143 58.000 -0.727 0.000 1.275 159 F CB -0.406 38.279 39.000 -0.524 0.000 1.008 159 F HN -0.179 nan 8.300 nan 0.000 0.480 160 S N 0.065 115.534 115.700 -0.384 0.000 2.371 160 S HA -0.139 4.332 4.470 0.002 0.000 0.224 160 S C 1.788 175.897 174.600 -0.819 0.000 1.029 160 S CA 1.253 59.153 58.200 -0.500 0.000 0.978 160 S CB -0.360 62.702 63.200 -0.231 0.000 0.833 160 S HN 0.475 nan 8.310 nan 0.000 0.466 161 E N 1.318 121.037 120.200 -0.802 0.000 2.153 161 E HA -0.103 4.248 4.350 0.002 0.000 0.194 161 E C 0.311 176.689 176.600 -0.371 0.000 0.988 161 E CA 0.361 56.343 56.400 -0.696 0.000 0.811 161 E CB -0.207 29.277 29.700 -0.361 0.000 0.746 161 E HN 0.364 nan 8.360 nan 0.000 0.466 162 N N 1.215 119.697 118.700 -0.364 0.000 2.686 162 N HA -0.224 4.517 4.740 0.002 0.000 0.261 162 N C -1.618 173.837 175.510 -0.093 0.000 1.001 162 N CA 0.734 53.650 53.050 -0.224 0.000 0.764 162 N CB -1.189 37.111 38.487 -0.311 0.000 0.898 162 N HN 0.170 nan 8.380 nan 0.000 0.544 163 N N 0.560 119.231 118.700 -0.047 0.000 2.533 163 N HA 0.436 5.178 4.740 0.002 0.000 0.289 163 N C -2.805 172.712 175.510 0.012 0.000 1.103 163 N CA -1.381 51.660 53.050 -0.015 0.000 0.877 163 N CB 1.507 39.983 38.487 -0.019 0.000 1.419 163 N HN 0.035 nan 8.380 nan 0.000 0.517 164 P HA 0.138 nan 4.420 nan 0.000 0.269 164 P C -0.713 176.593 177.300 0.009 0.000 1.209 164 P CA -0.355 62.750 63.100 0.007 0.000 0.776 164 P CB 0.736 32.435 31.700 -0.001 0.000 0.876 165 A N 3.416 126.233 122.820 -0.005 0.000 2.477 165 A HA 0.198 4.519 4.320 0.002 0.000 0.246 165 A C 0.247 177.825 177.584 -0.010 0.000 1.078 165 A CA 0.067 52.094 52.037 -0.017 0.000 0.770 165 A CB -0.154 18.839 19.000 -0.012 0.000 1.011 165 A HN 0.614 nan 8.150 nan 0.000 0.494 166 Q N 0.839 120.626 119.800 -0.023 0.000 2.397 166 Q HA 0.495 4.837 4.340 0.002 0.000 0.275 166 Q C -0.086 175.924 176.000 0.017 0.000 1.090 166 Q CA -0.703 55.096 55.803 -0.005 0.000 0.809 166 Q CB 2.208 30.939 28.738 -0.013 0.000 1.362 166 Q HN 0.943 nan 8.270 nan 0.000 0.431 167 S N 0.000 115.741 115.700 0.068 0.000 2.498 167 S HA 0.000 4.471 4.470 0.002 0.000 0.327 167 S CA 0.000 58.286 58.200 0.144 0.000 1.107 167 S CB 0.000 63.273 63.200 0.123 0.000 0.593 167 S HN 0.000 nan 8.310 nan 0.000 0.517