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 1cqs_1_A DATA FIRST_RESID 2 DATA SEQUENCE NLPTAQEVQG LMARYIELVD VGDIEAIVQM YADDATVENP FGQPPIHGRE DATA SEQUENCE QIAAFYRQGL GXXKVRACLT GPVRASHNGC GAMPFRVEMV WNGQPCALDV DATA SEQUENCE IEVMRFDEHG RIQTMQAYWS EVNLSV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.517 175.510 0.011 0.000 1.280 2 N CA 0.000 53.068 53.050 0.030 0.000 0.885 2 N CB 0.000 38.502 38.487 0.024 0.000 1.341 3 L N -0.855 120.367 121.223 -0.001 0.000 3.017 3 L HA 0.429 4.770 4.340 0.000 0.000 0.265 3 L C -1.953 174.899 176.870 -0.029 0.000 1.128 3 L CA 0.323 55.151 54.840 -0.020 0.000 0.984 3 L CB 0.882 42.915 42.059 -0.043 0.000 1.464 3 L HN 0.268 nan 8.230 nan 0.000 0.556 4 P HA 0.169 nan 4.420 nan 0.000 0.269 4 P C -0.186 177.072 177.300 -0.070 0.000 1.209 4 P CA 0.088 63.132 63.100 -0.094 0.000 0.776 4 P CB 0.335 31.910 31.700 -0.209 0.000 0.876 5 T N -1.579 112.940 114.554 -0.058 0.000 2.766 5 T HA 0.359 4.709 4.350 0.000 0.000 0.295 5 T C 1.408 176.089 174.700 -0.031 0.000 1.024 5 T CA -0.050 62.044 62.100 -0.011 0.000 1.018 5 T CB 0.431 69.297 68.868 -0.004 0.000 1.002 5 T HN 0.333 nan 8.240 nan 0.000 0.532 6 A N 0.220 123.054 122.820 0.024 0.000 1.940 6 A HA -0.122 4.198 4.320 0.000 0.000 0.219 6 A C 2.484 180.031 177.584 -0.061 0.000 1.176 6 A CA 1.722 53.734 52.037 -0.042 0.000 0.631 6 A CB -1.089 17.863 19.000 -0.079 0.000 0.814 6 A HN 0.928 nan 8.150 nan 0.000 0.446 7 Q N -0.940 118.838 119.800 -0.036 0.000 2.167 7 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 7 Q C 1.949 177.901 176.000 -0.079 0.000 0.970 7 Q CA 1.435 57.210 55.803 -0.047 0.000 0.855 7 Q CB -0.078 28.644 28.738 -0.027 0.000 0.911 7 Q HN 0.791 nan 8.270 nan 0.000 0.438 8 E N -0.401 119.738 120.200 -0.102 0.000 2.072 8 E HA -0.140 4.210 4.350 0.000 0.000 0.190 8 E C 2.044 178.496 176.600 -0.248 0.000 0.982 8 E CA 0.987 57.297 56.400 -0.151 0.000 0.803 8 E CB 0.162 29.773 29.700 -0.149 0.000 0.755 8 E HN 0.090 nan 8.360 nan 0.000 0.453 9 V N 1.484 121.227 119.914 -0.285 0.000 2.282 9 V HA -0.336 3.784 4.120 0.000 0.000 0.249 9 V C 2.293 178.252 176.094 -0.225 0.000 1.057 9 V CA 1.935 64.001 62.300 -0.391 0.000 1.032 9 V CB -0.528 31.155 31.823 -0.233 0.000 0.645 9 V HN 0.303 nan 8.190 nan 0.000 0.447 10 Q N -0.257 119.466 119.800 -0.127 0.000 2.096 10 Q HA -0.168 4.172 4.340 0.000 0.000 0.204 10 Q C 2.378 178.341 176.000 -0.062 0.000 0.982 10 Q CA 1.768 57.531 55.803 -0.067 0.000 0.850 10 Q CB -0.530 28.179 28.738 -0.049 0.000 0.901 10 Q HN 0.742 nan 8.270 nan 0.000 0.422 11 G N 0.654 109.403 108.800 -0.086 0.000 2.402 11 G HA2 -0.187 3.773 3.960 0.000 0.000 0.216 11 G HA3 -0.187 3.773 3.960 0.000 0.000 0.216 11 G C 1.415 176.277 174.900 -0.065 0.000 1.162 11 G CA 0.322 45.382 45.100 -0.067 0.000 0.777 11 G HN 0.153 nan 8.290 nan 0.000 0.539 12 L N -0.182 120.964 121.223 -0.128 0.000 2.017 12 L HA -0.077 4.263 4.340 0.000 0.000 0.208 12 L C 3.103 180.000 176.870 0.045 0.000 1.073 12 L CA 1.207 55.991 54.840 -0.092 0.000 0.745 12 L CB -0.315 41.532 42.059 -0.352 0.000 0.894 12 L HN 0.230 nan 8.230 nan 0.000 0.432 13 M N -0.972 118.652 119.600 0.040 0.000 2.175 13 M HA -0.136 4.344 4.480 0.000 0.000 0.264 13 M C 2.444 178.788 176.300 0.075 0.000 1.063 13 M CA 1.664 57.021 55.300 0.096 0.000 1.119 13 M CB -0.417 32.234 32.600 0.084 0.000 1.377 13 M HN 0.301 nan 8.290 nan 0.000 0.415 14 A N -0.042 122.797 122.820 0.033 0.000 2.015 14 A HA -0.120 4.200 4.320 0.000 0.000 0.219 14 A C 2.186 179.782 177.584 0.020 0.000 1.163 14 A CA 1.228 53.278 52.037 0.021 0.000 0.646 14 A CB -0.602 18.402 19.000 0.005 0.000 0.806 14 A HN 0.393 nan 8.150 nan 0.000 0.448 15 R N -1.819 118.698 120.500 0.028 0.000 2.092 15 R HA -0.162 4.178 4.340 0.000 0.000 0.231 15 R C 2.028 178.336 176.300 0.013 0.000 1.119 15 R CA 1.731 57.839 56.100 0.014 0.000 0.970 15 R CB -0.424 29.885 30.300 0.014 0.000 0.864 15 R HN 0.692 nan 8.270 nan 0.000 0.440 16 Y N 0.800 121.057 120.300 -0.070 0.000 2.165 16 Y HA -0.232 4.319 4.550 0.000 0.000 0.286 16 Y C 1.928 177.751 175.900 -0.129 0.000 1.155 16 Y CA 1.403 59.443 58.100 -0.100 0.000 1.164 16 Y CB -0.068 38.330 38.460 -0.103 0.000 0.978 16 Y HN -0.008 nan 8.280 nan 0.000 0.513 17 I N 0.916 121.443 120.570 -0.071 0.000 2.315 17 I HA -0.234 3.936 4.170 0.000 0.000 0.248 17 I C 2.237 178.248 176.117 -0.178 0.000 1.117 17 I CA 1.412 62.591 61.300 -0.201 0.000 1.404 17 I CB -1.262 36.657 38.000 -0.136 0.000 1.071 17 I HN 0.416 nan 8.210 nan 0.000 0.419 18 E N 0.492 120.621 120.200 -0.117 0.000 2.051 18 E HA -0.193 4.157 4.350 0.000 0.000 0.192 18 E C 2.403 178.930 176.600 -0.121 0.000 0.991 18 E CA 1.058 57.404 56.400 -0.090 0.000 0.799 18 E CB -0.076 29.589 29.700 -0.057 0.000 0.748 18 E HN 0.404 nan 8.360 nan 0.000 0.449 19 L N 0.325 121.446 121.223 -0.171 0.000 2.027 19 L HA -0.173 4.167 4.340 0.000 0.000 0.206 19 L C 2.496 179.235 176.870 -0.218 0.000 1.074 19 L CA 0.666 55.396 54.840 -0.183 0.000 0.745 19 L CB -0.436 41.498 42.059 -0.208 0.000 0.898 19 L HN 0.060 nan 8.230 nan 0.000 0.433 20 V N 0.118 119.829 119.914 -0.339 0.000 2.332 20 V HA -0.347 3.773 4.120 0.000 0.000 0.248 20 V C 2.224 178.247 176.094 -0.119 0.000 1.055 20 V CA 2.218 64.365 62.300 -0.254 0.000 1.038 20 V CB -0.525 31.108 31.823 -0.317 0.000 0.651 20 V HN 0.486 nan 8.190 nan 0.000 0.450 21 D N 0.269 120.604 120.400 -0.109 0.000 2.123 21 D HA -0.154 4.486 4.640 0.000 0.000 0.196 21 D C 1.948 178.222 176.300 -0.043 0.000 0.992 21 D CA 1.814 55.783 54.000 -0.053 0.000 0.833 21 D CB -0.086 40.689 40.800 -0.042 0.000 0.954 21 D HN 0.421 nan 8.370 nan 0.000 0.455 22 V N -3.369 116.512 119.914 -0.056 0.000 3.306 22 V HA 0.341 4.461 4.120 0.000 0.000 0.264 22 V C 1.628 177.698 176.094 -0.040 0.000 1.149 22 V CA 0.817 63.092 62.300 -0.042 0.000 1.143 22 V CB -0.457 31.340 31.823 -0.042 0.000 0.767 22 V HN 0.311 nan 8.190 nan 0.000 0.476 23 G N 0.655 109.424 108.800 -0.051 0.000 2.137 23 G HA2 -0.263 3.697 3.960 0.000 0.000 0.237 23 G HA3 -0.263 3.697 3.960 0.000 0.000 0.237 23 G C -0.006 174.869 174.900 -0.040 0.000 1.002 23 G CA 0.340 45.418 45.100 -0.037 0.000 0.702 23 G HN 0.620 nan 8.290 nan 0.000 0.515 24 D N 1.006 121.368 120.400 -0.063 0.000 2.545 24 D HA 0.232 4.872 4.640 0.000 0.000 0.227 24 D C 2.129 178.388 176.300 -0.068 0.000 1.150 24 D CA -0.524 53.442 54.000 -0.057 0.000 1.046 24 D CB -0.464 40.300 40.800 -0.060 0.000 1.098 24 D HN 0.388 nan 8.370 nan 0.000 0.502 25 I N 1.054 121.601 120.570 -0.039 0.000 2.335 25 I HA -0.259 3.911 4.170 0.000 0.000 0.251 25 I C 1.834 177.937 176.117 -0.023 0.000 1.129 25 I CA 0.916 62.201 61.300 -0.026 0.000 1.402 25 I CB -0.222 37.797 38.000 0.031 0.000 1.069 25 I HN 0.364 nan 8.210 nan 0.000 0.424 26 E N 1.528 121.720 120.200 -0.014 0.000 2.028 26 E HA -0.157 4.193 4.350 0.000 0.000 0.191 26 E C 2.441 179.037 176.600 -0.007 0.000 0.988 26 E CA 1.326 57.726 56.400 -0.001 0.000 0.799 26 E CB -0.174 29.526 29.700 0.000 0.000 0.755 26 E HN 0.491 nan 8.360 nan 0.000 0.447 27 A N 1.317 124.123 122.820 -0.024 0.000 1.940 27 A HA -0.189 4.131 4.320 0.000 0.000 0.219 27 A C 2.193 179.759 177.584 -0.031 0.000 1.176 27 A CA 1.173 53.195 52.037 -0.025 0.000 0.631 27 A CB -0.673 18.305 19.000 -0.037 0.000 0.814 27 A HN 0.140 nan 8.150 nan 0.000 0.446 28 I N -0.586 119.934 120.570 -0.083 0.000 2.142 28 I HA -0.217 3.953 4.170 0.000 0.000 0.240 28 I C 2.327 178.476 176.117 0.053 0.000 1.078 28 I CA 1.255 62.487 61.300 -0.113 0.000 1.343 28 I CB -0.381 37.370 38.000 -0.416 0.000 1.046 28 I HN 0.149 nan 8.210 nan 0.000 0.405 29 V N 0.209 120.152 119.914 0.048 0.000 2.469 29 V HA -0.293 3.827 4.120 0.000 0.000 0.251 29 V C 2.339 178.546 176.094 0.188 0.000 1.064 29 V CA 1.693 64.087 62.300 0.158 0.000 1.066 29 V CB -0.654 31.223 31.823 0.090 0.000 0.667 29 V HN 0.433 nan 8.190 nan 0.000 0.461 30 Q N -0.833 119.031 119.800 0.107 0.000 2.436 30 Q HA 0.028 4.368 4.340 0.000 0.000 0.209 30 Q C 1.942 177.994 176.000 0.086 0.000 0.965 30 Q CA 1.192 57.046 55.803 0.086 0.000 0.910 30 Q CB -0.301 28.465 28.738 0.047 0.000 0.980 30 Q HN 0.576 nan 8.270 nan 0.000 0.491 31 M N -1.004 118.645 119.600 0.082 0.000 2.419 31 M HA -0.041 4.439 4.480 0.000 0.000 0.264 31 M C -0.262 175.990 176.300 -0.079 0.000 1.082 31 M CA 0.438 55.736 55.300 -0.002 0.000 1.119 31 M CB 0.173 32.744 32.600 -0.050 0.000 1.398 31 M HN 0.028 nan 8.290 nan 0.000 0.453 32 Y N 0.145 120.454 120.300 0.015 0.000 2.307 32 Y HA 0.412 4.962 4.550 0.000 0.000 0.324 32 Y C 0.738 176.637 175.900 -0.003 0.000 1.238 32 Y CA -1.114 56.978 58.100 -0.012 0.000 1.280 32 Y CB 0.506 38.963 38.460 -0.005 0.000 1.248 32 Y HN 0.042 nan 8.280 nan 0.000 0.508 33 A N 1.636 124.548 122.820 0.154 0.000 2.406 33 A HA 0.026 4.346 4.320 0.000 0.000 0.243 33 A C 1.256 178.889 177.584 0.081 0.000 1.082 33 A CA 0.093 52.188 52.037 0.097 0.000 0.786 33 A CB -0.021 19.021 19.000 0.068 0.000 1.029 33 A HN 0.922 nan 8.150 nan 0.000 0.495 34 D N 0.301 120.734 120.400 0.054 0.000 2.219 34 D HA -0.158 4.482 4.640 0.000 0.000 0.205 34 D C -0.085 176.218 176.300 0.005 0.000 0.970 34 D CA 1.343 55.365 54.000 0.037 0.000 0.851 34 D CB -0.089 40.734 40.800 0.038 0.000 0.943 34 D HN 0.615 nan 8.370 nan 0.000 0.488 35 D N 0.529 120.923 120.400 -0.011 0.000 2.670 35 D HA 0.312 4.952 4.640 0.000 0.000 0.255 35 D C 0.287 176.378 176.300 -0.349 0.000 1.286 35 D CA -0.662 53.291 54.000 -0.077 0.000 0.830 35 D CB -0.031 40.856 40.800 0.146 0.000 1.065 35 D HN 0.215 nan 8.370 nan 0.000 0.486 36 A N 0.653 123.333 122.820 -0.233 0.000 2.448 36 A HA 0.492 4.812 4.320 0.000 0.000 0.239 36 A C 0.663 178.036 177.584 -0.352 0.000 1.080 36 A CA 0.133 52.071 52.037 -0.164 0.000 0.779 36 A CB 0.232 19.278 19.000 0.077 0.000 1.026 36 A HN 0.367 nan 8.150 nan 0.000 0.499 37 T N -1.064 113.388 114.554 -0.171 0.000 2.887 37 T HA 0.624 4.974 4.350 0.000 0.000 0.288 37 T C -0.918 173.748 174.700 -0.058 0.000 1.021 37 T CA -0.633 61.388 62.100 -0.131 0.000 1.000 37 T CB 1.251 70.127 68.868 0.013 0.000 1.034 37 T HN 0.783 nan 8.240 nan 0.000 0.467 38 V N 2.806 122.670 119.914 -0.084 0.000 2.709 38 V HA 0.543 4.663 4.120 0.000 0.000 0.308 38 V C -0.731 175.295 176.094 -0.113 0.000 1.062 38 V CA -0.778 61.469 62.300 -0.088 0.000 0.901 38 V CB 2.077 33.797 31.823 -0.172 0.000 1.003 38 V HN 1.036 nan 8.190 nan 0.000 0.425 39 E N 3.774 123.914 120.200 -0.100 0.000 2.267 39 E HA 0.428 4.778 4.350 0.000 0.000 0.248 39 E C -1.069 175.444 176.600 -0.145 0.000 0.899 39 E CA -0.439 55.875 56.400 -0.143 0.000 0.764 39 E CB 1.433 31.050 29.700 -0.138 0.000 1.227 39 E HN 0.499 nan 8.360 nan 0.000 0.421 40 N N 3.864 122.451 118.700 -0.188 0.000 2.571 40 N HA 0.241 4.981 4.740 0.000 0.000 0.286 40 N C -2.867 172.582 175.510 -0.102 0.000 1.138 40 N CA -1.833 51.145 53.050 -0.120 0.000 0.859 40 N CB 1.424 39.775 38.487 -0.227 0.000 1.414 40 N HN 0.165 nan 8.380 nan 0.000 0.529 41 P HA 0.246 nan 4.420 nan 0.000 0.276 41 P C -0.307 176.784 177.300 -0.347 0.000 1.244 41 P CA -0.429 62.381 63.100 -0.482 0.000 0.801 41 P CB 0.725 31.759 31.700 -1.111 0.000 1.006 42 F N 1.041 120.715 119.950 -0.461 0.000 2.563 42 F HA 0.333 4.860 4.527 -0.000 0.000 0.363 42 F C 1.494 177.115 175.800 -0.299 0.000 1.123 42 F CA 2.086 59.842 58.000 -0.407 0.000 1.307 42 F CB 0.117 38.717 39.000 -0.667 0.000 1.115 42 F HN 0.727 nan 8.300 nan 0.000 0.592 43 G N 2.983 111.205 108.800 -0.963 0.000 2.284 43 G HA2 -0.241 3.720 3.960 0.000 0.000 0.216 43 G HA3 -0.241 3.720 3.960 0.000 0.000 0.216 43 G C 0.011 174.676 174.900 -0.391 0.000 1.009 43 G CA -0.009 44.769 45.100 -0.536 0.000 0.625 43 G HN 0.725 nan 8.290 nan 0.000 0.501 44 Q N 1.745 121.322 119.800 -0.371 0.000 2.260 44 Q HA 0.610 4.950 4.340 0.000 0.000 0.242 44 Q C -2.188 173.666 176.000 -0.243 0.000 0.932 44 Q CA -1.705 53.943 55.803 -0.259 0.000 0.891 44 Q CB 0.959 29.563 28.738 -0.224 0.000 1.222 44 Q HN 0.310 nan 8.270 nan 0.000 0.453 45 P HA 0.186 nan 4.420 nan 0.000 0.271 45 P C -2.509 174.715 177.300 -0.127 0.000 1.218 45 P CA -1.127 61.887 63.100 -0.143 0.000 0.780 45 P CB -0.168 31.472 31.700 -0.100 0.000 0.901 46 P HA 0.138 nan 4.420 nan 0.000 0.267 46 P C -0.308 176.972 177.300 -0.034 0.000 1.205 46 P CA 0.034 63.091 63.100 -0.072 0.000 0.765 46 P CB 0.086 31.765 31.700 -0.036 0.000 0.828 47 I N 1.270 121.811 120.570 -0.048 0.000 2.331 47 I HA 0.498 4.669 4.170 0.000 0.000 0.292 47 I C -0.764 175.354 176.117 0.002 0.000 0.998 47 I CA -0.629 60.656 61.300 -0.025 0.000 1.267 47 I CB 0.997 38.959 38.000 -0.064 0.000 1.386 47 I HN 0.336 nan 8.210 nan 0.000 0.476 48 H N 4.896 123.934 119.070 -0.054 0.000 2.538 48 H HA 0.711 5.267 4.556 0.000 0.000 0.353 48 H C -0.021 175.288 175.328 -0.031 0.000 1.109 48 H CA 0.661 56.684 56.048 -0.042 0.000 1.192 48 H CB 1.678 31.422 29.762 -0.029 0.000 1.555 48 H HN 1.208 nan 8.280 nan 0.000 0.518 49 G N 3.204 111.810 108.800 -0.323 0.000 2.705 49 G HA2 -0.211 3.749 3.960 0.000 0.000 0.686 49 G HA3 -0.211 3.749 3.960 0.000 0.000 0.686 49 G C 0.467 175.327 174.900 -0.068 0.000 1.285 49 G CA -0.210 44.839 45.100 -0.086 0.000 0.800 49 G HN 0.768 nan 8.290 nan 0.000 0.611 50 R N 0.146 120.624 120.500 -0.036 0.000 2.127 50 R HA -0.108 4.232 4.340 0.000 0.000 0.238 50 R C 2.345 178.650 176.300 0.007 0.000 1.134 50 R CA 1.684 57.773 56.100 -0.019 0.000 0.975 50 R CB -0.082 30.232 30.300 0.022 0.000 0.865 50 R HN 0.751 nan 8.270 nan 0.000 0.447 51 E N 0.990 121.202 120.200 0.021 0.000 2.028 51 E HA -0.209 4.141 4.350 0.000 0.000 0.191 51 E C 1.919 178.537 176.600 0.030 0.000 0.988 51 E CA 1.199 57.618 56.400 0.030 0.000 0.799 51 E CB 0.120 29.840 29.700 0.032 0.000 0.755 51 E HN 0.367 nan 8.360 nan 0.000 0.447 52 Q N 0.221 120.036 119.800 0.024 0.000 2.061 52 Q HA -0.177 4.164 4.340 0.000 0.000 0.204 52 Q C 2.418 178.429 176.000 0.019 0.000 0.984 52 Q CA 1.574 57.390 55.803 0.023 0.000 0.846 52 Q CB -0.150 28.602 28.738 0.023 0.000 0.902 52 Q HN 0.364 nan 8.270 nan 0.000 0.421 53 I N 0.456 121.011 120.570 -0.026 0.000 2.208 53 I HA -0.310 3.860 4.170 0.000 0.000 0.245 53 I C 2.330 178.533 176.117 0.143 0.000 1.097 53 I CA 1.086 62.361 61.300 -0.042 0.000 1.363 53 I CB -0.335 37.504 38.000 -0.269 0.000 1.051 53 I HN 0.179 nan 8.210 nan 0.000 0.413 54 A N 0.437 123.335 122.820 0.130 0.000 2.019 54 A HA -0.105 4.215 4.320 0.000 0.000 0.219 54 A C 2.502 180.181 177.584 0.158 0.000 1.164 54 A CA 1.605 53.759 52.037 0.196 0.000 0.644 54 A CB -0.674 18.392 19.000 0.109 0.000 0.805 54 A HN 0.442 nan 8.150 nan 0.000 0.449 55 A N -0.936 121.941 122.820 0.095 0.000 1.930 55 A HA -0.010 4.311 4.320 0.000 0.000 0.217 55 A C 1.972 179.567 177.584 0.017 0.000 1.175 55 A CA 1.467 53.535 52.037 0.051 0.000 0.627 55 A CB -0.690 18.333 19.000 0.039 0.000 0.815 55 A HN 0.689 nan 8.150 nan 0.000 0.443 56 F N -0.190 119.700 119.950 -0.101 0.000 2.069 56 F HA -0.249 4.278 4.527 0.000 0.000 0.298 56 F C 2.097 177.757 175.800 -0.233 0.000 1.113 56 F CA 2.011 59.877 58.000 -0.223 0.000 1.214 56 F CB -0.571 38.180 39.000 -0.414 0.000 0.978 56 F HN 0.322 nan 8.300 nan 0.000 0.474 57 Y N -0.594 119.698 120.300 -0.014 0.000 2.314 57 Y HA -0.115 4.435 4.550 0.001 0.000 0.293 57 Y C 2.538 178.371 175.900 -0.112 0.000 1.129 57 Y CA 0.811 58.864 58.100 -0.079 0.000 1.201 57 Y CB -0.571 37.945 38.460 0.094 0.000 0.999 57 Y HN -0.105 nan 8.280 nan 0.000 0.541 58 R N 1.024 121.558 120.500 0.057 0.000 2.082 58 R HA -0.176 4.164 4.340 0.000 0.000 0.234 58 R C 2.014 178.285 176.300 -0.049 0.000 1.136 58 R CA 2.085 58.194 56.100 0.016 0.000 0.935 58 R CB -0.826 29.485 30.300 0.019 0.000 0.842 58 R HN 0.534 nan 8.270 nan 0.000 0.430 59 Q N -1.767 117.970 119.800 -0.105 0.000 2.137 59 Q HA 0.091 4.431 4.340 0.000 0.000 0.198 59 Q C 2.080 177.965 176.000 -0.191 0.000 0.960 59 Q CA 1.159 56.887 55.803 -0.125 0.000 0.847 59 Q CB -0.230 28.439 28.738 -0.115 0.000 0.915 59 Q HN 0.412 nan 8.270 nan 0.000 0.448 60 G N 1.880 110.462 108.800 -0.363 0.000 2.421 60 G HA2 -0.172 3.788 3.960 0.000 0.000 0.216 60 G HA3 -0.172 3.788 3.960 0.000 0.000 0.216 60 G C 1.392 176.168 174.900 -0.206 0.000 1.171 60 G CA 0.569 45.418 45.100 -0.418 0.000 0.775 60 G HN 0.198 nan 8.290 nan 0.000 0.543 61 L N 0.823 121.966 121.223 -0.133 0.000 2.585 61 L HA 0.294 4.635 4.340 0.000 0.000 0.226 61 L C 1.901 178.752 176.870 -0.031 0.000 1.113 61 L CA -0.236 54.578 54.840 -0.043 0.000 0.876 61 L CB -0.162 41.909 42.059 0.021 0.000 1.072 61 L HN 0.221 nan 8.230 nan 0.000 0.468 66 V N 2.443 122.359 119.914 0.003 0.000 2.407 66 V HA 0.469 4.589 4.120 0.000 0.000 0.278 66 V C 0.292 176.392 176.094 0.011 0.000 1.037 66 V CA -0.514 61.790 62.300 0.007 0.000 0.900 66 V CB 1.383 33.207 31.823 0.002 0.000 0.983 66 V HN 0.097 nan 8.190 nan 0.000 0.459 67 R N 3.052 123.564 120.500 0.019 0.000 2.778 67 R HA 0.903 5.243 4.340 0.000 0.000 0.277 67 R C -0.603 175.725 176.300 0.047 0.000 0.977 67 R CA -0.635 55.479 56.100 0.023 0.000 0.950 67 R CB 2.110 32.423 30.300 0.022 0.000 1.165 67 R HN 0.759 nan 8.270 nan 0.000 0.474 68 A N 0.848 123.699 122.820 0.052 0.000 2.486 68 A HA 0.701 5.022 4.320 0.000 0.000 0.300 68 A C -0.922 176.712 177.584 0.084 0.000 1.048 68 A CA -0.709 51.391 52.037 0.105 0.000 0.696 68 A CB 1.048 20.100 19.000 0.086 0.000 1.278 68 A HN 0.904 nan 8.150 nan 0.000 0.405 69 C N 0.814 120.201 119.300 0.144 0.000 2.985 69 C HA 0.750 5.210 4.460 0.000 0.000 0.332 69 C C -0.474 174.620 174.990 0.173 0.000 1.164 69 C CA -0.993 58.091 59.018 0.109 0.000 1.347 69 C CB -0.179 27.607 27.740 0.075 0.000 1.764 69 C HN 0.935 nan 8.230 nan 0.000 0.489 70 L N 2.532 123.830 121.223 0.126 0.000 2.456 70 L HA 0.400 4.740 4.340 0.000 0.000 0.272 70 L C 1.450 178.397 176.870 0.129 0.000 1.189 70 L CA 0.699 55.633 54.840 0.156 0.000 0.846 70 L CB 1.503 43.618 42.059 0.094 0.000 1.111 70 L HN 1.047 nan 8.230 nan 0.000 0.475 71 T N -1.675 112.959 114.554 0.134 0.000 3.252 71 T HA 0.528 4.878 4.350 0.000 0.000 0.286 71 T C 0.148 174.887 174.700 0.064 0.000 1.013 71 T CA -0.039 62.111 62.100 0.083 0.000 0.914 71 T CB 0.345 69.254 68.868 0.069 0.000 1.131 71 T HN 0.802 nan 8.240 nan 0.000 0.529 72 G N 1.719 110.561 108.800 0.070 0.000 2.368 72 G HA2 0.544 4.504 3.960 0.000 0.000 0.293 72 G HA3 0.544 4.504 3.960 0.000 0.000 0.293 72 G C -3.297 171.634 174.900 0.052 0.000 1.467 72 G CA -1.036 44.094 45.100 0.051 0.000 0.804 72 G HN 0.042 nan 8.290 nan 0.000 0.535 73 P HA 0.345 nan 4.420 nan 0.000 0.270 73 P C -0.045 177.276 177.300 0.035 0.000 1.223 73 P CA -0.183 62.934 63.100 0.028 0.000 0.785 73 P CB 1.127 32.836 31.700 0.014 0.000 0.923 74 V N 3.432 123.362 119.914 0.028 0.000 2.461 74 V HA 0.186 4.306 4.120 0.000 0.000 0.275 74 V C 0.918 177.017 176.094 0.010 0.000 1.047 74 V CA -0.185 62.133 62.300 0.031 0.000 0.955 74 V CB 0.319 32.155 31.823 0.023 0.000 0.988 74 V HN 0.462 nan 8.190 nan 0.000 0.471 75 R N 3.357 123.864 120.500 0.011 0.000 2.297 75 R HA 0.723 5.063 4.340 0.000 0.000 0.308 75 R C -0.186 176.099 176.300 -0.024 0.000 1.029 75 R CA 0.103 56.195 56.100 -0.012 0.000 0.929 75 R CB 1.393 31.686 30.300 -0.011 0.000 1.046 75 R HN 0.892 nan 8.270 nan 0.000 0.461 76 A N 1.645 124.430 122.820 -0.059 0.000 2.393 76 A HA 0.599 4.919 4.320 0.000 0.000 0.306 76 A C -0.287 177.206 177.584 -0.152 0.000 1.050 76 A CA -0.652 51.336 52.037 -0.080 0.000 0.724 76 A CB 1.325 20.274 19.000 -0.086 0.000 1.248 76 A HN 0.780 nan 8.150 nan 0.000 0.424 77 S N 0.835 116.455 115.700 -0.132 0.000 2.623 77 S HA 0.450 4.920 4.470 0.000 0.000 0.278 77 S C 0.283 174.738 174.600 -0.241 0.000 1.148 77 S CA -0.313 57.770 58.200 -0.196 0.000 1.028 77 S CB 0.320 63.477 63.200 -0.070 0.000 1.145 77 S HN 0.685 nan 8.310 nan 0.000 0.523 78 H N 0.523 119.592 119.070 -0.002 0.000 2.652 78 H HA 0.293 4.850 4.556 0.000 0.000 0.274 78 H C 0.308 175.635 175.328 -0.003 0.000 1.021 78 H CA 0.307 56.350 56.048 -0.008 0.000 1.187 78 H CB -0.446 29.311 29.762 -0.008 0.000 1.505 78 H HN 0.832 nan 8.280 nan 0.000 0.530 79 N N -0.921 117.833 118.700 0.089 0.000 2.401 79 N HA 0.208 4.948 4.740 0.000 0.000 0.264 79 N C 0.711 176.258 175.510 0.062 0.000 1.238 79 N CA 0.187 53.278 53.050 0.068 0.000 0.889 79 N CB 1.048 39.568 38.487 0.055 0.000 1.196 79 N HN 0.063 nan 8.380 nan 0.000 0.511 80 G N -0.013 108.824 108.800 0.063 0.000 2.136 80 G HA2 -0.269 3.692 3.960 0.000 0.000 0.242 80 G HA3 -0.269 3.692 3.960 0.000 0.000 0.242 80 G C -0.092 174.912 174.900 0.174 0.000 0.989 80 G CA 0.076 45.234 45.100 0.098 0.000 0.682 80 G HN 0.488 nan 8.290 nan 0.000 0.522 81 C N -0.469 118.898 119.300 0.112 0.000 2.529 81 C HA 0.993 5.453 4.460 0.000 0.000 0.329 81 C C 0.817 175.866 174.990 0.098 0.000 1.194 81 C CA 0.171 59.263 59.018 0.123 0.000 1.779 81 C CB 1.396 29.175 27.740 0.064 0.000 2.322 81 C HN 1.151 nan 8.230 nan 0.000 0.500 82 G N 0.107 108.981 108.800 0.124 0.000 2.690 82 G HA2 0.849 4.810 3.960 0.000 0.000 0.291 82 G HA3 0.849 4.810 3.960 0.000 0.000 0.291 82 G C -1.830 173.118 174.900 0.080 0.000 1.403 82 G CA -0.209 44.944 45.100 0.088 0.000 0.864 82 G HN 1.238 nan 8.290 nan 0.000 0.480 83 A N 0.591 123.448 122.820 0.063 0.000 2.455 83 A HA 0.863 5.183 4.320 0.000 0.000 0.300 83 A C -0.450 177.188 177.584 0.090 0.000 1.040 83 A CA -0.516 51.567 52.037 0.075 0.000 0.697 83 A CB 1.507 20.530 19.000 0.039 0.000 1.265 83 A HN 1.699 nan 8.150 nan 0.000 0.407 84 M N 1.586 121.273 119.600 0.145 0.000 2.484 84 M HA 0.801 5.281 4.480 0.000 0.000 0.289 84 M C -3.189 173.267 176.300 0.260 0.000 1.206 84 M CA -1.841 53.564 55.300 0.176 0.000 0.892 84 M CB 2.988 35.694 32.600 0.176 0.000 1.712 84 M HN 0.325 nan 8.290 nan 0.000 0.462 85 P HA 0.652 nan 4.420 nan 0.000 0.301 85 P C -1.815 175.662 177.300 0.295 0.000 1.337 85 P CA -0.219 62.987 63.100 0.177 0.000 0.889 85 P CB 1.035 32.786 31.700 0.086 0.000 1.050 86 F N 0.048 120.033 119.950 0.058 0.000 2.745 86 F HA 0.774 5.301 4.527 0.001 0.000 0.316 86 F C -1.229 174.589 175.800 0.030 0.000 1.155 86 F CA -1.388 56.642 58.000 0.050 0.000 0.937 86 F CB 1.807 40.851 39.000 0.073 0.000 1.361 86 F HN 0.326 nan 8.300 nan 0.000 0.472 87 R N 1.411 122.002 120.500 0.151 0.000 2.744 87 R HA 0.827 5.167 4.340 0.000 0.000 0.279 87 R C -2.399 173.971 176.300 0.116 0.000 0.977 87 R CA -0.795 55.303 56.100 -0.003 0.000 0.906 87 R CB 2.436 32.739 30.300 0.005 0.000 1.197 87 R HN 0.722 nan 8.270 nan 0.000 0.463 88 V N 2.957 122.877 119.914 0.010 0.000 2.417 88 V HA 0.366 4.487 4.120 0.000 0.000 0.291 88 V C -0.471 175.618 176.094 -0.007 0.000 1.024 88 V CA -0.680 61.645 62.300 0.043 0.000 0.861 88 V CB 1.573 33.394 31.823 -0.004 0.000 0.985 88 V HN 0.802 nan 8.190 nan 0.000 0.436 89 E N 6.276 126.485 120.200 0.016 0.000 2.145 89 E HA 0.643 4.993 4.350 0.000 0.000 0.270 89 E C -0.377 176.228 176.600 0.008 0.000 0.906 89 E CA -0.482 55.922 56.400 0.008 0.000 0.761 89 E CB 2.002 31.713 29.700 0.018 0.000 1.116 89 E HN 0.711 nan 8.360 nan 0.000 0.408 90 M N 0.152 119.756 119.600 0.006 0.000 3.043 90 M HA 0.633 5.113 4.480 0.000 0.000 0.296 90 M C -1.115 175.212 176.300 0.045 0.000 1.272 90 M CA -0.978 54.332 55.300 0.015 0.000 0.789 90 M CB 1.004 33.602 32.600 -0.004 0.000 1.846 90 M HN 0.228 nan 8.290 nan 0.000 0.447 91 V N 1.119 121.074 119.914 0.069 0.000 2.483 91 V HA 0.381 4.501 4.120 0.000 0.000 0.297 91 V C -1.971 174.245 176.094 0.204 0.000 1.027 91 V CA -0.108 62.256 62.300 0.106 0.000 0.855 91 V CB 2.089 33.954 31.823 0.070 0.000 0.995 91 V HN 0.764 nan 8.190 nan 0.000 0.424 92 W N 7.701 128.999 121.300 -0.004 0.000 2.228 92 W HA 0.430 5.090 4.660 0.000 0.000 0.364 92 W C 0.461 176.981 176.519 0.002 0.000 0.917 92 W CA -1.287 56.059 57.345 0.001 0.000 1.513 92 W CB -0.521 28.943 29.460 0.007 0.000 1.494 92 W HN 0.787 nan 8.180 nan 0.000 0.346 93 N N 3.250 122.037 118.700 0.145 0.000 2.537 93 N HA -0.216 4.524 4.740 0.000 0.000 0.302 93 N C 1.201 176.661 175.510 -0.084 0.000 1.368 93 N CA 2.371 55.405 53.050 -0.028 0.000 0.666 93 N CB -0.292 38.114 38.487 -0.134 0.000 1.006 93 N HN 1.047 nan 8.380 nan 0.000 0.507 94 G N 1.653 110.435 108.800 -0.030 0.000 3.078 94 G HA2 -0.379 3.581 3.960 0.000 0.000 0.227 94 G HA3 -0.379 3.581 3.960 0.000 0.000 0.227 94 G C 0.104 174.995 174.900 -0.015 0.000 1.306 94 G CA 1.022 46.101 45.100 -0.035 0.000 0.841 94 G HN 0.835 nan 8.290 nan 0.000 0.530 95 Q N 2.366 122.159 119.800 -0.012 0.000 2.245 95 Q HA 0.607 4.947 4.340 0.000 0.000 0.256 95 Q C -2.385 173.658 176.000 0.071 0.000 0.942 95 Q CA -2.133 53.682 55.803 0.020 0.000 0.896 95 Q CB 2.270 31.011 28.738 0.005 0.000 1.272 95 Q HN 0.376 nan 8.270 nan 0.000 0.442 96 P HA 0.164 nan 4.420 nan 0.000 0.281 96 P C -0.846 176.501 177.300 0.078 0.000 1.252 96 P CA -0.296 62.843 63.100 0.065 0.000 0.778 96 P CB 0.529 32.253 31.700 0.041 0.000 0.895 97 C N 1.260 120.610 119.300 0.084 0.000 3.161 97 C HA 0.998 5.459 4.460 0.000 0.000 0.330 97 C C -0.547 174.461 174.990 0.029 0.000 1.396 97 C CA -0.911 58.151 59.018 0.073 0.000 1.536 97 C CB 1.306 29.116 27.740 0.116 0.000 1.978 97 C HN 0.696 nan 8.230 nan 0.000 0.454 98 A N 0.476 123.299 122.820 0.006 0.000 2.539 98 A HA 0.846 5.166 4.320 0.000 0.000 0.296 98 A C -1.644 175.905 177.584 -0.059 0.000 1.073 98 A CA -0.476 51.548 52.037 -0.022 0.000 0.700 98 A CB 1.485 20.481 19.000 -0.008 0.000 1.296 98 A HN 1.315 nan 8.150 nan 0.000 0.405 99 L N 1.700 122.858 121.223 -0.109 0.000 2.410 99 L HA 0.468 4.808 4.340 0.000 0.000 0.270 99 L C -1.553 175.198 176.870 -0.198 0.000 0.983 99 L CA -0.618 54.115 54.840 -0.177 0.000 0.822 99 L CB 1.987 43.849 42.059 -0.328 0.000 1.285 99 L HN 0.751 nan 8.230 nan 0.000 0.409 100 D N 4.240 124.547 120.400 -0.155 0.000 2.233 100 D HA 0.498 5.138 4.640 0.000 0.000 0.240 100 D C -0.563 175.607 176.300 -0.217 0.000 1.074 100 D CA -0.065 53.832 54.000 -0.171 0.000 0.838 100 D CB 2.698 43.453 40.800 -0.075 0.000 1.124 100 D HN 0.146 nan 8.370 nan 0.000 0.475 101 V N 2.366 122.021 119.914 -0.431 0.000 2.962 101 V HA 0.538 4.659 4.120 0.000 0.000 0.313 101 V C 0.019 175.894 176.094 -0.366 0.000 1.099 101 V CA -0.869 61.160 62.300 -0.453 0.000 0.971 101 V CB 2.598 33.855 31.823 -0.944 0.000 1.028 101 V HN 0.407 nan 8.190 nan 0.000 0.430 102 I N 2.103 122.662 120.570 -0.018 0.000 2.466 102 I HA 0.479 4.650 4.170 0.000 0.000 0.289 102 I C -0.458 175.841 176.117 0.304 0.000 1.026 102 I CA -0.301 61.074 61.300 0.124 0.000 1.078 102 I CB 2.225 40.288 38.000 0.105 0.000 1.249 102 I HN 0.687 nan 8.210 nan 0.000 0.429 103 E N 4.798 125.227 120.200 0.382 0.000 2.183 103 E HA 0.553 4.903 4.350 0.000 0.000 0.271 103 E C -1.327 175.406 176.600 0.222 0.000 0.919 103 E CA -0.713 55.887 56.400 0.332 0.000 0.781 103 E CB 2.944 32.858 29.700 0.357 0.000 1.140 103 E HN 0.207 nan 8.360 nan 0.000 0.402 104 V N 4.551 124.577 119.914 0.188 0.000 2.417 104 V HA 0.415 4.535 4.120 0.000 0.000 0.291 104 V C -0.258 175.858 176.094 0.037 0.000 1.024 104 V CA -0.390 61.985 62.300 0.125 0.000 0.861 104 V CB 1.241 33.165 31.823 0.169 0.000 0.985 104 V HN 0.673 nan 8.190 nan 0.000 0.436 105 M N 4.925 124.521 119.600 -0.005 0.000 2.393 105 M HA 0.603 5.084 4.480 0.000 0.000 0.316 105 M C -0.540 175.690 176.300 -0.117 0.000 1.087 105 M CA -0.571 54.636 55.300 -0.153 0.000 0.937 105 M CB 2.685 35.087 32.600 -0.331 0.000 1.668 105 M HN 0.574 nan 8.290 nan 0.000 0.438 106 R N 1.937 122.316 120.500 -0.201 0.000 2.445 106 R HA 0.693 5.033 4.340 0.000 0.000 0.308 106 R C -1.871 174.287 176.300 -0.237 0.000 0.961 106 R CA -0.250 55.803 56.100 -0.079 0.000 0.862 106 R CB 1.131 31.413 30.300 -0.029 0.000 1.144 106 R HN 0.494 nan 8.270 nan 0.000 0.447 107 F N 2.020 121.945 119.950 -0.041 0.000 2.483 107 F HA 0.302 4.829 4.527 0.000 0.000 0.329 107 F C 0.447 176.224 175.800 -0.038 0.000 1.064 107 F CA -0.380 57.592 58.000 -0.047 0.000 0.986 107 F CB 1.324 40.291 39.000 -0.055 0.000 1.218 107 F HN 0.657 nan 8.300 nan 0.000 0.484 108 D N -0.478 120.003 120.400 0.135 0.000 2.549 108 D HA 0.133 4.773 4.640 0.000 0.000 0.270 108 D C 0.826 177.097 176.300 -0.048 0.000 1.181 108 D CA -0.533 53.485 54.000 0.031 0.000 1.070 108 D CB 0.106 40.925 40.800 0.031 0.000 1.154 108 D HN 0.573 nan 8.370 nan 0.000 0.602 109 E N -0.333 119.731 120.200 -0.227 0.000 2.331 109 E HA -0.261 4.089 4.350 0.000 0.000 0.199 109 E C 0.706 177.059 176.600 -0.411 0.000 1.008 109 E CA 1.305 57.498 56.400 -0.345 0.000 0.843 109 E CB -0.784 28.642 29.700 -0.456 0.000 0.761 109 E HN 0.653 nan 8.360 nan 0.000 0.507 110 H N -0.111 118.990 119.070 0.052 0.000 2.551 110 H HA 0.329 4.885 4.556 0.000 0.000 0.271 110 H C 1.028 176.392 175.328 0.060 0.000 0.984 110 H CA 0.196 56.272 56.048 0.046 0.000 1.164 110 H CB 0.855 30.642 29.762 0.042 0.000 1.437 110 H HN 0.363 nan 8.280 nan 0.000 0.550 111 G N 1.167 110.036 108.800 0.116 0.000 2.160 111 G HA2 -0.286 3.674 3.960 0.000 0.000 0.244 111 G HA3 -0.286 3.674 3.960 0.000 0.000 0.244 111 G C 0.019 175.091 174.900 0.286 0.000 1.022 111 G CA -0.337 44.852 45.100 0.147 0.000 0.741 111 G HN 0.311 nan 8.290 nan 0.000 0.508 112 R N -0.698 119.953 120.500 0.252 0.000 2.664 112 R HA 0.555 4.896 4.340 0.000 0.000 0.286 112 R C 0.500 176.780 176.300 -0.033 0.000 0.967 112 R CA -1.119 55.068 56.100 0.145 0.000 0.933 112 R CB 1.345 31.713 30.300 0.113 0.000 1.146 112 R HN 0.231 nan 8.270 nan 0.000 0.468 113 I N 2.560 122.941 120.570 -0.316 0.000 2.578 113 I HA -0.104 4.066 4.170 0.000 0.000 0.286 113 I C 1.810 177.789 176.117 -0.230 0.000 1.126 113 I CA 0.500 61.439 61.300 -0.602 0.000 1.380 113 I CB 0.508 37.957 38.000 -0.918 0.000 1.408 113 I HN 0.593 nan 8.210 nan 0.000 0.532 114 Q N 4.047 123.735 119.800 -0.186 0.000 2.212 114 Q HA 0.037 4.377 4.340 0.000 0.000 0.199 114 Q C -0.131 175.843 176.000 -0.044 0.000 0.950 114 Q CA 0.951 56.718 55.803 -0.060 0.000 0.863 114 Q CB 0.576 29.294 28.738 -0.033 0.000 0.944 114 Q HN 0.753 nan 8.270 nan 0.000 0.465 115 T N 0.801 115.300 114.554 -0.091 0.000 2.933 115 T HA 0.477 4.827 4.350 0.000 0.000 0.305 115 T C -1.213 173.445 174.700 -0.071 0.000 1.092 115 T CA -0.650 61.423 62.100 -0.044 0.000 1.008 115 T CB 1.866 70.722 68.868 -0.020 0.000 1.102 115 T HN 0.114 nan 8.240 nan 0.000 0.469 116 M N 2.685 122.282 119.600 -0.005 0.000 2.378 116 M HA 0.472 4.953 4.480 0.000 0.000 0.289 116 M C -2.040 174.268 176.300 0.014 0.000 1.136 116 M CA -0.460 54.834 55.300 -0.010 0.000 0.917 116 M CB 2.285 34.911 32.600 0.044 0.000 1.669 116 M HN 0.733 nan 8.290 nan 0.000 0.461 117 Q N 2.381 122.192 119.800 0.019 0.000 2.304 117 Q HA 0.762 5.102 4.340 0.000 0.000 0.270 117 Q C -1.136 174.819 176.000 -0.076 0.000 1.035 117 Q CA -0.569 55.221 55.803 -0.023 0.000 0.781 117 Q CB 2.534 31.261 28.738 -0.019 0.000 1.261 117 Q HN 0.768 nan 8.270 nan 0.000 0.444 118 A N 2.877 125.642 122.820 -0.090 0.000 2.271 118 A HA 0.605 4.925 4.320 0.000 0.000 0.317 118 A C -1.537 176.006 177.584 -0.068 0.000 1.245 118 A CA -0.345 51.742 52.037 0.082 0.000 0.857 118 A CB 0.294 19.473 19.000 0.298 0.000 1.175 118 A HN 0.678 nan 8.150 nan 0.000 0.512 119 Y N 3.938 124.368 120.300 0.218 0.000 2.353 119 Y HA 0.583 5.133 4.550 0.000 0.000 0.340 119 Y C 0.184 176.241 175.900 0.261 0.000 0.972 119 Y CA 0.141 58.312 58.100 0.119 0.000 1.157 119 Y CB 0.840 39.303 38.460 0.005 0.000 1.157 119 Y HN 0.805 nan 8.280 nan 0.000 0.495 120 W N 1.004 122.359 121.300 0.091 0.000 3.073 120 W HA 0.550 5.211 4.660 0.001 0.000 0.347 120 W C -1.736 174.796 176.519 0.022 0.000 1.059 120 W CA -0.733 56.629 57.345 0.029 0.000 1.075 120 W CB 0.492 29.937 29.460 -0.024 0.000 1.467 120 W HN 0.582 nan 8.180 nan 0.000 0.555 121 S N -0.694 115.161 115.700 0.258 0.000 2.694 121 S HA 0.328 4.798 4.470 0.000 0.000 0.273 121 S C 0.211 174.938 174.600 0.211 0.000 1.180 121 S CA -0.136 58.095 58.200 0.051 0.000 0.864 121 S CB 1.860 65.038 63.200 -0.037 0.000 1.198 121 S HN 0.450 nan 8.310 nan 0.000 0.499 122 E N 1.144 121.403 120.200 0.099 0.000 2.204 122 E HA -0.075 4.275 4.350 0.000 0.000 0.195 122 E C 1.936 178.578 176.600 0.070 0.000 0.990 122 E CA 1.403 57.850 56.400 0.079 0.000 0.821 122 E CB -0.925 28.792 29.700 0.029 0.000 0.750 122 E HN 0.785 nan 8.360 nan 0.000 0.477 123 V N -0.821 119.133 119.914 0.066 0.000 2.867 123 V HA -0.171 3.949 4.120 0.000 0.000 0.260 123 V C 0.922 177.052 176.094 0.061 0.000 1.099 123 V CA 1.848 64.181 62.300 0.054 0.000 1.122 123 V CB -0.681 31.168 31.823 0.044 0.000 0.708 123 V HN 0.127 nan 8.190 nan 0.000 0.490 124 N N 0.097 118.852 118.700 0.091 0.000 2.280 124 N HA 0.341 5.082 4.740 0.000 0.000 0.192 124 N C 0.152 175.682 175.510 0.034 0.000 1.109 124 N CA -0.087 53.007 53.050 0.074 0.000 0.855 124 N CB 0.460 39.020 38.487 0.123 0.000 0.974 124 N HN 0.401 nan 8.380 nan 0.000 0.482 125 L N 1.601 122.846 121.223 0.036 0.000 2.275 125 L HA 0.422 4.762 4.340 0.000 0.000 0.288 125 L C -0.538 176.345 176.870 0.021 0.000 1.046 125 L CA -0.298 54.544 54.840 0.003 0.000 0.805 125 L CB 0.981 43.031 42.059 -0.015 0.000 1.193 125 L HN 0.083 nan 8.230 nan 0.000 0.426 126 S N 3.392 119.105 115.700 0.021 0.000 2.557 126 S HA 0.676 5.147 4.470 0.000 0.000 0.291 126 S C -0.456 174.179 174.600 0.058 0.000 1.116 126 S CA -0.821 57.403 58.200 0.040 0.000 0.992 126 S CB 1.984 65.201 63.200 0.028 0.000 1.028 126 S HN 0.256 nan 8.310 nan 0.000 0.484 127 V N 0.000 119.963 119.914 0.082 0.000 2.409 127 V HA 0.000 4.120 4.120 0.000 0.000 0.244 127 V CA 0.000 62.359 62.300 0.098 0.000 1.235 127 V CB 0.000 31.904 31.823 0.135 0.000 1.184 127 V HN 0.000 nan 8.190 nan 0.000 0.556