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 3a56_1_A DATA FIRST_RESID 18 DATA SEQUENCE DSKLKDFGKT VPVGIDEENG MIKVSFMLTA QFYEIKPTKE NEQYIGMLRQ DATA SEQUENCE AVKNESPVHI FLKPNSNEIG KVESASPEDV RYFKTILTKE VKGQTNKLAS DATA SEQUENCE VIPDVATLNS LFNQIKNQSc GTSTASSPcI TFRYPVDGCY ARAHKMRQIL DATA SEQUENCE MNNGYDCEKQ FVYGNLKAST GTccVAWSYH VAILVSYKNA SGVTEKRIID DATA SEQUENCE PSLFSSGPVT DTAWRNACVN TScGSASVSS YANTAGNVYY RSPSNSYLYD DATA SEQUENCE NNLINTNcVL TKFSLLSGcS PSPAPDVSSc GF 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 18 D HA 0.000 nan 4.640 nan 0.000 0.175 18 D C 0.000 176.271 176.300 -0.048 0.000 2.045 18 D CA 0.000 53.864 54.000 -0.228 0.000 0.868 18 D CB 0.000 40.686 40.800 -0.190 0.000 0.688 19 S N -1.126 114.567 115.700 -0.013 0.000 2.446 19 S HA -0.048 4.423 4.470 0.002 0.000 0.225 19 S C 1.520 176.143 174.600 0.038 0.000 1.016 19 S CA 0.839 59.058 58.200 0.032 0.000 0.943 19 S CB -0.233 62.981 63.200 0.023 0.000 0.786 19 S HN 0.505 nan 8.310 nan 0.000 0.508 20 K N 0.948 121.357 120.400 0.015 0.000 2.148 20 K HA 0.026 4.347 4.320 0.002 0.000 0.204 20 K C 0.229 176.858 176.600 0.048 0.000 1.050 20 K CA 0.625 56.927 56.287 0.025 0.000 0.942 20 K CB -0.063 32.442 32.500 0.008 0.000 0.724 20 K HN 0.274 nan 8.250 nan 0.000 0.446 21 L N 1.723 122.979 121.223 0.056 0.000 2.379 21 L HA 0.219 4.560 4.340 0.002 0.000 0.269 21 L C -0.230 176.756 176.870 0.193 0.000 1.084 21 L CA -1.035 53.877 54.840 0.119 0.000 0.802 21 L CB 1.116 43.246 42.059 0.119 0.000 1.175 21 L HN -0.069 nan 8.230 nan 0.000 0.448 22 K N 1.426 121.944 120.400 0.197 0.000 2.276 22 K HA 0.090 4.411 4.320 0.002 0.000 0.285 22 K C -0.567 176.156 176.600 0.205 0.000 1.062 22 K CA -0.210 56.189 56.287 0.186 0.000 0.918 22 K CB 0.633 33.233 32.500 0.166 0.000 1.055 22 K HN 0.292 nan 8.250 nan 0.000 0.477 23 D N 4.644 125.141 120.400 0.161 0.000 2.338 23 D HA 0.008 4.649 4.640 0.002 0.000 0.255 23 D C -0.097 176.208 176.300 0.009 0.000 1.237 23 D CA -0.141 53.866 54.000 0.011 0.000 0.883 23 D CB 0.182 41.020 40.800 0.063 0.000 1.087 23 D HN 0.625 nan 8.370 nan 0.000 0.485 24 F N 3.346 123.179 119.950 -0.196 0.000 2.664 24 F HA 0.219 4.747 4.527 0.002 0.000 0.296 24 F C 1.211 176.889 175.800 -0.203 0.000 1.125 24 F CA 1.217 59.118 58.000 -0.165 0.000 1.444 24 F CB 0.196 39.056 39.000 -0.234 0.000 1.114 24 F HN 0.570 nan 8.300 nan 0.000 0.576 25 G N 1.304 109.978 108.800 -0.211 0.000 2.627 25 G HA2 -0.198 3.763 3.960 0.002 0.000 0.214 25 G HA3 -0.198 3.763 3.960 0.002 0.000 0.214 25 G C -0.976 173.684 174.900 -0.399 0.000 1.331 25 G CA -0.686 44.186 45.100 -0.380 0.000 0.891 25 G HN 0.289 nan 8.290 nan 0.000 0.539 26 K N -0.151 120.033 120.400 -0.361 0.000 2.144 26 K HA 0.806 5.127 4.320 0.002 0.000 0.270 26 K C 0.488 177.028 176.600 -0.099 0.000 1.005 26 K CA 0.419 56.577 56.287 -0.215 0.000 0.932 26 K CB 1.666 34.155 32.500 -0.018 0.000 1.021 26 K HN 0.889 nan 8.250 nan 0.000 0.462 27 T N -0.170 114.186 114.554 -0.329 0.000 2.718 27 T HA 0.464 4.815 4.350 0.002 0.000 0.306 27 T C -1.725 172.659 174.700 -0.527 0.000 1.485 27 T CA -0.711 61.172 62.100 -0.361 0.000 0.997 27 T CB 0.927 69.639 68.868 -0.259 0.000 1.504 27 T HN 0.114 nan 8.240 nan 0.000 0.497 28 V N 4.055 123.771 119.914 -0.330 0.000 2.357 28 V HA 0.494 4.615 4.120 0.002 0.000 0.284 28 V C -2.345 173.803 176.094 0.090 0.000 1.018 28 V CA -1.849 60.338 62.300 -0.189 0.000 0.841 28 V CB 1.418 33.145 31.823 -0.159 0.000 0.991 28 V HN 0.709 nan 8.190 nan 0.000 0.437 29 P HA 0.175 nan 4.420 nan 0.000 0.275 29 P C 0.438 177.819 177.300 0.134 0.000 1.227 29 P CA 0.065 63.352 63.100 0.312 0.000 0.781 29 P CB 1.113 32.962 31.700 0.247 0.000 0.906 30 V N -0.262 119.716 119.914 0.106 0.000 3.502 30 V HA 0.631 4.753 4.120 0.002 0.000 0.288 30 V C 0.441 176.568 176.094 0.054 0.000 1.461 30 V CA 0.389 62.734 62.300 0.074 0.000 1.029 30 V CB 0.145 32.033 31.823 0.109 0.000 0.843 30 V HN 0.614 nan 8.190 nan 0.000 0.438 31 G N -0.015 108.816 108.800 0.053 0.000 2.742 31 G HA2 0.718 4.679 3.960 0.002 0.000 0.296 31 G HA3 0.718 4.679 3.960 0.002 0.000 0.296 31 G C -1.973 172.961 174.900 0.057 0.000 1.436 31 G CA -0.507 44.634 45.100 0.068 0.000 0.928 31 G HN 0.358 nan 8.290 nan 0.000 0.520 32 I N 1.538 122.140 120.570 0.054 0.000 2.644 32 I HA 0.536 4.707 4.170 0.002 0.000 0.291 32 I C -1.810 174.326 176.117 0.033 0.000 1.180 32 I CA -0.763 60.561 61.300 0.040 0.000 1.040 32 I CB 2.266 40.284 38.000 0.030 0.000 1.255 32 I HN 0.719 nan 8.210 nan 0.000 0.422 33 D N 4.917 125.327 120.400 0.016 0.000 2.599 33 D HA 0.247 4.888 4.640 0.002 0.000 0.252 33 D C -1.419 174.867 176.300 -0.024 0.000 1.232 33 D CA -0.605 53.394 54.000 -0.003 0.000 0.819 33 D CB 1.896 42.693 40.800 -0.005 0.000 1.401 33 D HN 0.520 nan 8.370 nan 0.000 0.429 34 E N 0.060 120.246 120.200 -0.024 0.000 2.113 34 E HA 0.309 4.660 4.350 0.002 0.000 0.273 34 E C -1.169 175.404 176.600 -0.045 0.000 0.924 34 E CA -0.476 55.906 56.400 -0.030 0.000 0.764 34 E CB 1.157 30.848 29.700 -0.016 0.000 1.104 34 E HN 0.393 nan 8.360 nan 0.000 0.406 35 E N 4.531 124.692 120.200 -0.064 0.000 2.218 35 E HA 0.205 4.556 4.350 0.002 0.000 0.263 35 E C -0.969 175.593 176.600 -0.063 0.000 0.879 35 E CA -0.485 55.871 56.400 -0.073 0.000 0.762 35 E CB 0.583 30.213 29.700 -0.116 0.000 1.166 35 E HN 0.792 nan 8.360 nan 0.000 0.415 36 N N 3.293 121.964 118.700 -0.048 0.000 2.738 36 N HA -0.252 4.489 4.740 0.002 0.000 0.249 36 N C 0.522 176.013 175.510 -0.032 0.000 1.047 36 N CA 0.250 53.276 53.050 -0.040 0.000 0.707 36 N CB -0.967 37.492 38.487 -0.047 0.000 0.937 36 N HN 0.936 nan 8.380 nan 0.000 0.545 37 G N -1.364 107.421 108.800 -0.025 0.000 2.166 37 G HA2 -0.352 3.609 3.960 0.002 0.000 0.260 37 G HA3 -0.352 3.609 3.960 0.002 0.000 0.260 37 G C 0.042 174.934 174.900 -0.014 0.000 0.986 37 G CA 0.817 45.907 45.100 -0.016 0.000 0.683 37 G HN 0.377 nan 8.290 nan 0.000 0.527 38 M N 0.262 119.847 119.600 -0.025 0.000 2.456 38 M HA 0.545 5.026 4.480 0.002 0.000 0.324 38 M C -0.012 176.272 176.300 -0.026 0.000 1.124 38 M CA -1.249 54.038 55.300 -0.022 0.000 0.959 38 M CB 1.542 34.120 32.600 -0.038 0.000 1.692 38 M HN -0.039 nan 8.290 nan 0.000 0.444 39 I N 2.607 123.173 120.570 -0.007 0.000 2.342 39 I HA 0.298 4.469 4.170 0.002 0.000 0.291 39 I C 0.160 176.268 176.117 -0.015 0.000 1.010 39 I CA -0.344 60.953 61.300 -0.005 0.000 1.308 39 I CB 0.790 38.803 38.000 0.022 0.000 1.400 39 I HN 0.537 nan 8.210 nan 0.000 0.488 40 K N 5.437 125.809 120.400 -0.045 0.000 2.265 40 K HA 0.614 4.935 4.320 0.002 0.000 0.267 40 K C -1.159 175.456 176.600 0.026 0.000 0.994 40 K CA -0.436 55.811 56.287 -0.066 0.000 0.860 40 K CB 1.451 33.792 32.500 -0.264 0.000 1.099 40 K HN 0.388 nan 8.250 nan 0.000 0.448 41 V N 3.005 122.956 119.914 0.063 0.000 2.555 41 V HA 0.428 4.549 4.120 0.002 0.000 0.302 41 V C -0.455 175.571 176.094 -0.114 0.000 1.038 41 V CA -0.869 61.395 62.300 -0.060 0.000 0.887 41 V CB 1.682 33.374 31.823 -0.219 0.000 0.991 41 V HN 0.933 nan 8.190 nan 0.000 0.434 42 S N 3.223 118.837 115.700 -0.144 0.000 2.578 42 S HA 0.903 5.374 4.470 0.002 0.000 0.301 42 S C -1.122 173.298 174.600 -0.300 0.000 1.091 42 S CA -0.596 57.486 58.200 -0.195 0.000 1.032 42 S CB 1.776 64.966 63.200 -0.016 0.000 1.064 42 S HN 0.322 nan 8.310 nan 0.000 0.508 43 F N 0.799 120.816 119.950 0.111 0.000 2.593 43 F HA 0.543 5.071 4.527 0.002 0.000 0.320 43 F C 0.440 176.243 175.800 0.005 0.000 1.060 43 F CA -1.713 56.311 58.000 0.040 0.000 0.940 43 F CB 1.572 40.576 39.000 0.006 0.000 1.268 43 F HN 0.764 nan 8.300 nan 0.000 0.475 44 M N 1.669 121.352 119.600 0.139 0.000 2.252 44 M HA 0.295 4.776 4.480 0.002 0.000 0.329 44 M C 0.681 176.702 176.300 -0.465 0.000 1.101 44 M CA -0.098 55.061 55.300 -0.236 0.000 1.117 44 M CB 0.445 32.952 32.600 -0.154 0.000 1.563 44 M HN 0.783 nan 8.290 nan 0.000 0.445 45 L N 0.489 120.938 121.223 -1.290 0.000 3.153 45 L HA -0.220 4.121 4.340 0.002 0.000 0.369 45 L C 0.820 177.528 176.870 -0.270 0.000 3.110 45 L CA 2.901 57.151 54.840 -0.984 0.000 2.423 45 L CB -2.062 39.551 42.059 -0.744 0.000 2.474 45 L HN 1.171 nan 8.230 nan 0.000 0.797 46 T N 0.005 114.586 114.554 0.045 0.000 2.916 46 T HA 0.470 4.821 4.350 0.002 0.000 0.303 46 T C 1.150 176.088 174.700 0.397 0.000 1.025 46 T CA 0.305 62.613 62.100 0.347 0.000 1.142 46 T CB 1.116 70.280 68.868 0.494 0.000 0.947 46 T HN 0.733 nan 8.240 nan 0.000 0.544 47 A N 4.299 127.282 122.820 0.272 0.000 2.251 47 A HA 0.218 4.539 4.320 0.002 0.000 0.209 47 A C 0.994 178.605 177.584 0.044 0.000 1.187 47 A CA 0.087 52.154 52.037 0.048 0.000 0.823 47 A CB -0.118 18.615 19.000 -0.445 0.000 0.846 47 A HN 0.876 nan 8.150 nan 0.000 0.486 48 Q N -0.880 118.995 119.800 0.125 0.000 2.299 48 Q HA 0.484 4.825 4.340 0.002 0.000 0.246 48 Q C -1.171 174.748 176.000 -0.136 0.000 0.935 48 Q CA -0.250 55.553 55.803 -0.001 0.000 0.887 48 Q CB 0.943 29.667 28.738 -0.023 0.000 1.223 48 Q HN 0.500 nan 8.270 nan 0.000 0.439 49 F N 1.151 121.048 119.950 -0.089 0.000 2.375 49 F HA 0.309 4.837 4.527 0.002 0.000 0.333 49 F C -0.301 175.273 175.800 -0.376 0.000 1.104 49 F CA -0.301 57.627 58.000 -0.120 0.000 1.149 49 F CB 0.645 39.602 39.000 -0.072 0.000 1.190 49 F HN 0.435 nan 8.300 nan 0.000 0.533 50 Y N 0.607 120.955 120.300 0.080 0.000 2.562 50 Y HA 0.502 5.053 4.550 0.002 0.000 0.343 50 Y C -0.325 175.580 175.900 0.009 0.000 1.025 50 Y CA -1.079 57.034 58.100 0.021 0.000 1.082 50 Y CB 1.660 40.108 38.460 -0.021 0.000 1.264 50 Y HN 0.470 nan 8.280 nan 0.000 0.478 51 E N 1.652 121.947 120.200 0.159 0.000 2.369 51 E HA 0.656 5.008 4.350 0.002 0.000 0.270 51 E C -1.614 175.042 176.600 0.092 0.000 0.909 51 E CA -1.017 55.432 56.400 0.081 0.000 0.775 51 E CB 3.565 33.283 29.700 0.030 0.000 1.270 51 E HN 0.522 nan 8.360 nan 0.000 0.445 52 I N 1.078 121.690 120.570 0.069 0.000 2.692 52 I HA 0.293 4.464 4.170 0.002 0.000 0.293 52 I C -1.405 174.749 176.117 0.061 0.000 1.200 52 I CA -0.705 60.643 61.300 0.080 0.000 1.036 52 I CB 1.731 39.794 38.000 0.105 0.000 1.258 52 I HN 0.349 nan 8.210 nan 0.000 0.421 53 K N 8.415 128.852 120.400 0.062 0.000 2.276 53 K HA 0.431 4.752 4.320 0.002 0.000 0.283 53 K C -2.227 174.402 176.600 0.048 0.000 1.044 53 K CA -1.574 54.740 56.287 0.045 0.000 0.944 53 K CB 0.888 33.412 32.500 0.040 0.000 1.012 53 K HN 0.260 nan 8.250 nan 0.000 0.472 54 P HA 0.025 nan 4.420 nan 0.000 0.237 54 P C -0.841 176.471 177.300 0.020 0.000 1.788 54 P CA -0.270 62.846 63.100 0.027 0.000 1.061 54 P CB -0.136 31.574 31.700 0.017 0.000 1.967 55 T N -1.921 112.648 114.554 0.025 0.000 2.936 55 T HA 0.344 4.696 4.350 0.002 0.000 0.282 55 T C 1.346 176.048 174.700 0.002 0.000 1.003 55 T CA -0.789 61.320 62.100 0.015 0.000 1.005 55 T CB 1.742 70.624 68.868 0.022 0.000 1.097 55 T HN -0.031 nan 8.240 nan 0.000 0.532 56 K N 0.127 120.523 120.400 -0.007 0.000 2.103 56 K HA -0.140 4.181 4.320 0.002 0.000 0.207 56 K C 2.163 178.738 176.600 -0.042 0.000 1.048 56 K CA 1.596 57.870 56.287 -0.022 0.000 0.930 56 K CB -0.095 32.394 32.500 -0.020 0.000 0.716 56 K HN 0.798 nan 8.250 nan 0.000 0.444 57 E N 0.662 120.842 120.200 -0.032 0.000 2.274 57 E HA -0.126 4.225 4.350 0.002 0.000 0.194 57 E C 0.967 177.504 176.600 -0.104 0.000 0.996 57 E CA 0.664 57.030 56.400 -0.057 0.000 0.840 57 E CB 0.226 29.917 29.700 -0.014 0.000 0.772 57 E HN 0.206 nan 8.360 nan 0.000 0.491 58 N N 0.646 119.325 118.700 -0.035 0.000 2.280 58 N HA -0.047 4.694 4.740 0.002 0.000 0.192 58 N C 1.043 176.528 175.510 -0.042 0.000 1.109 58 N CA 0.181 53.237 53.050 0.010 0.000 0.855 58 N CB 0.327 38.895 38.487 0.135 0.000 0.974 58 N HN 0.316 nan 8.380 nan 0.000 0.482 59 E N 0.516 120.669 120.200 -0.078 0.000 2.110 59 E HA -0.183 4.168 4.350 0.002 0.000 0.193 59 E C 1.135 177.701 176.600 -0.057 0.000 0.988 59 E CA 1.129 57.501 56.400 -0.047 0.000 0.804 59 E CB 0.338 30.011 29.700 -0.045 0.000 0.745 59 E HN 0.134 nan 8.360 nan 0.000 0.458 60 Q N -0.554 119.157 119.800 -0.150 0.000 2.083 60 Q HA -0.128 4.213 4.340 0.002 0.000 0.198 60 Q C 1.986 177.981 176.000 -0.009 0.000 0.969 60 Q CA 1.085 56.817 55.803 -0.118 0.000 0.838 60 Q CB -0.533 28.092 28.738 -0.189 0.000 0.900 60 Q HN 0.448 nan 8.270 nan 0.000 0.436 61 Y N 0.808 121.128 120.300 0.034 0.000 2.165 61 Y HA -0.155 4.397 4.550 0.002 0.000 0.286 61 Y C 2.308 178.237 175.900 0.050 0.000 1.155 61 Y CA 0.399 58.528 58.100 0.048 0.000 1.164 61 Y CB -0.871 37.622 38.460 0.054 0.000 0.978 61 Y HN 0.050 nan 8.280 nan 0.000 0.513 62 I N -0.638 120.046 120.570 0.191 0.000 2.252 62 I HA -0.214 3.957 4.170 0.002 0.000 0.245 62 I C 2.659 178.829 176.117 0.088 0.000 1.102 62 I CA 1.430 62.803 61.300 0.122 0.000 1.385 62 I CB -0.862 37.188 38.000 0.083 0.000 1.064 62 I HN 0.242 nan 8.210 nan 0.000 0.414 63 G N 0.726 109.566 108.800 0.067 0.000 2.418 63 G HA2 -0.232 3.729 3.960 0.002 0.000 0.217 63 G HA3 -0.232 3.729 3.960 0.002 0.000 0.217 63 G C 1.729 176.667 174.900 0.064 0.000 1.158 63 G CA 0.555 45.685 45.100 0.050 0.000 0.771 63 G HN 0.224 nan 8.290 nan 0.000 0.545 64 M N -0.045 119.608 119.600 0.090 0.000 2.108 64 M HA 0.001 4.482 4.480 0.002 0.000 0.261 64 M C 2.569 178.923 176.300 0.089 0.000 1.066 64 M CA 1.179 56.536 55.300 0.096 0.000 1.107 64 M CB -0.486 32.197 32.600 0.138 0.000 1.356 64 M HN 0.139 nan 8.290 nan 0.000 0.406 65 L N -0.650 120.637 121.223 0.107 0.000 2.046 65 L HA -0.198 4.143 4.340 0.002 0.000 0.208 65 L C 2.740 179.653 176.870 0.072 0.000 1.077 65 L CA 1.312 56.213 54.840 0.101 0.000 0.747 65 L CB -0.622 41.506 42.059 0.116 0.000 0.896 65 L HN 0.297 nan 8.230 nan 0.000 0.432 66 R N -0.432 120.104 120.500 0.060 0.000 2.081 66 R HA -0.170 4.171 4.340 0.002 0.000 0.235 66 R C 2.418 178.738 176.300 0.034 0.000 1.131 66 R CA 1.251 57.376 56.100 0.042 0.000 0.960 66 R CB 0.020 30.341 30.300 0.035 0.000 0.856 66 R HN 0.338 nan 8.270 nan 0.000 0.436 67 Q N -0.263 119.558 119.800 0.036 0.000 2.119 67 Q HA -0.065 4.276 4.340 0.002 0.000 0.201 67 Q C 1.998 178.012 176.000 0.024 0.000 0.972 67 Q CA 1.530 57.349 55.803 0.027 0.000 0.847 67 Q CB -0.164 28.591 28.738 0.028 0.000 0.903 67 Q HN 0.417 nan 8.270 nan 0.000 0.433 68 A N 0.290 123.130 122.820 0.032 0.000 1.930 68 A HA -0.087 4.234 4.320 0.002 0.000 0.217 68 A C 2.431 180.028 177.584 0.022 0.000 1.175 68 A CA 1.197 53.248 52.037 0.023 0.000 0.627 68 A CB -0.510 18.507 19.000 0.028 0.000 0.815 68 A HN 0.191 nan 8.150 nan 0.000 0.443 69 V N 0.304 120.238 119.914 0.033 0.000 2.295 69 V HA -0.273 3.848 4.120 0.002 0.000 0.246 69 V C 2.530 178.631 176.094 0.011 0.000 1.049 69 V CA 2.377 64.694 62.300 0.028 0.000 1.024 69 V CB -0.640 31.202 31.823 0.032 0.000 0.648 69 V HN 0.702 nan 8.190 nan 0.000 0.447 70 K N 0.346 120.752 120.400 0.010 0.000 2.032 70 K HA -0.212 4.110 4.320 0.002 0.000 0.209 70 K C 1.625 178.221 176.600 -0.005 0.000 1.048 70 K CA 2.003 58.291 56.287 0.001 0.000 0.927 70 K CB -0.140 32.363 32.500 0.004 0.000 0.712 70 K HN 0.434 nan 8.250 nan 0.000 0.441 71 N N 1.087 119.786 118.700 -0.002 0.000 2.336 71 N HA -0.064 4.677 4.740 0.002 0.000 0.189 71 N C -0.702 174.803 175.510 -0.009 0.000 1.113 71 N CA 0.321 53.368 53.050 -0.006 0.000 0.858 71 N CB 0.546 39.033 38.487 -0.000 0.000 0.970 71 N HN 0.300 nan 8.380 nan 0.000 0.471 72 E N 0.601 120.796 120.200 -0.009 0.000 2.210 72 E HA -0.211 4.140 4.350 0.002 0.000 0.201 72 E C -1.087 175.501 176.600 -0.020 0.000 1.339 72 E CA 0.142 56.535 56.400 -0.012 0.000 0.699 72 E CB -1.014 28.677 29.700 -0.015 0.000 1.126 72 E HN 0.109 nan 8.360 nan 0.000 0.355 73 S N 0.918 116.599 115.700 -0.031 0.000 2.568 73 S HA 0.728 5.199 4.470 0.002 0.000 0.302 73 S C -2.607 171.919 174.600 -0.122 0.000 1.082 73 S CA -1.531 56.640 58.200 -0.049 0.000 1.009 73 S CB 1.596 64.786 63.200 -0.017 0.000 1.069 73 S HN 0.216 nan 8.310 nan 0.000 0.500 74 P HA 0.448 nan 4.420 nan 0.000 0.279 74 P C -0.922 176.265 177.300 -0.187 0.000 1.252 74 P CA -0.430 62.438 63.100 -0.388 0.000 0.811 74 P CB 1.006 32.302 31.700 -0.673 0.000 1.035 75 V N -1.758 118.042 119.914 -0.190 0.000 3.167 75 V HA 0.535 4.656 4.120 0.002 0.000 0.310 75 V C -0.987 175.073 176.094 -0.056 0.000 1.207 75 V CA -0.998 61.267 62.300 -0.057 0.000 1.059 75 V CB 1.818 33.641 31.823 -0.001 0.000 1.079 75 V HN 0.668 nan 8.190 nan 0.000 0.446 76 H N 1.252 120.277 119.070 -0.074 0.000 2.504 76 H HA 0.679 5.236 4.556 0.002 0.000 0.322 76 H C -1.115 174.109 175.328 -0.172 0.000 1.055 76 H CA -1.026 54.946 56.048 -0.127 0.000 1.231 76 H CB 1.321 31.063 29.762 -0.034 0.000 1.417 76 H HN 0.598 nan 8.280 nan 0.000 0.472 77 I N 6.481 127.054 120.570 0.005 0.000 2.336 77 I HA 0.145 4.316 4.170 0.002 0.000 0.292 77 I C -0.664 175.273 176.117 -0.301 0.000 0.991 77 I CA -0.314 60.904 61.300 -0.136 0.000 1.227 77 I CB 0.584 38.396 38.000 -0.314 0.000 1.366 77 I HN 0.556 nan 8.210 nan 0.000 0.466 78 F N 6.115 126.032 119.950 -0.056 0.000 2.482 78 F HA 0.533 5.061 4.527 0.002 0.000 0.331 78 F C 0.126 175.912 175.800 -0.023 0.000 1.115 78 F CA -0.598 57.379 58.000 -0.037 0.000 0.955 78 F CB 1.561 40.492 39.000 -0.115 0.000 1.136 78 F HN 0.116 nan 8.300 nan 0.000 0.452 79 L N 3.092 124.427 121.223 0.186 0.000 2.331 79 L HA 0.465 4.806 4.340 0.002 0.000 0.275 79 L C -0.130 176.828 176.870 0.147 0.000 1.022 79 L CA -1.211 53.721 54.840 0.153 0.000 0.812 79 L CB 1.733 43.901 42.059 0.182 0.000 1.257 79 L HN 0.536 nan 8.230 nan 0.000 0.435 80 K N 2.478 122.950 120.400 0.121 0.000 2.448 80 K HA 0.159 4.480 4.320 0.002 0.000 0.278 80 K C -2.311 174.353 176.600 0.108 0.000 1.009 80 K CA -1.494 54.853 56.287 0.100 0.000 0.995 80 K CB 0.127 32.677 32.500 0.082 0.000 0.917 80 K HN 0.220 nan 8.250 nan 0.000 0.481 81 P HA -0.085 nan 4.420 nan 0.000 0.266 81 P C -0.777 176.576 177.300 0.088 0.000 1.195 81 P CA 0.233 63.391 63.100 0.095 0.000 0.768 81 P CB 0.351 32.097 31.700 0.077 0.000 0.838 82 N N -0.710 118.047 118.700 0.096 0.000 2.740 82 N HA -0.148 4.593 4.740 0.002 0.000 0.248 82 N C -0.360 175.198 175.510 0.080 0.000 1.062 82 N CA 1.450 54.550 53.050 0.083 0.000 0.704 82 N CB -1.689 36.836 38.487 0.063 0.000 0.968 82 N HN 0.646 nan 8.380 nan 0.000 0.547 83 S N -1.044 114.718 115.700 0.102 0.000 2.611 83 S HA 0.452 4.923 4.470 0.002 0.000 0.268 83 S C 0.231 174.905 174.600 0.124 0.000 1.156 83 S CA -0.599 57.654 58.200 0.090 0.000 0.817 83 S CB 1.239 64.487 63.200 0.080 0.000 1.122 83 S HN 0.130 nan 8.310 nan 0.000 0.466 84 N N 0.166 118.913 118.700 0.079 0.000 2.276 84 N HA 0.101 4.842 4.740 0.002 0.000 0.212 84 N C -0.134 175.491 175.510 0.192 0.000 1.127 84 N CA -0.273 52.827 53.050 0.083 0.000 0.834 84 N CB 0.098 38.470 38.487 -0.190 0.000 1.014 84 N HN 0.812 nan 8.380 nan 0.000 0.491 85 E N 1.082 121.375 120.200 0.156 0.000 2.200 85 E HA 0.247 4.598 4.350 0.002 0.000 0.283 85 E C -0.447 176.242 176.600 0.149 0.000 1.015 85 E CA -0.605 55.877 56.400 0.137 0.000 0.819 85 E CB 0.937 30.692 29.700 0.091 0.000 1.081 85 E HN 0.209 nan 8.360 nan 0.000 0.397 86 I N 4.279 124.935 120.570 0.142 0.000 2.471 86 I HA 0.091 4.262 4.170 0.002 0.000 0.286 86 I C 1.301 177.454 176.117 0.059 0.000 1.079 86 I CA 0.208 61.567 61.300 0.097 0.000 1.398 86 I CB 1.188 39.246 38.000 0.096 0.000 1.403 86 I HN 0.775 nan 8.210 nan 0.000 0.530 87 G N 5.744 114.565 108.800 0.034 0.000 2.656 87 G HA2 0.092 4.053 3.960 0.002 0.000 0.211 87 G HA3 0.092 4.053 3.960 0.002 0.000 0.211 87 G C 0.394 175.197 174.900 -0.162 0.000 1.137 87 G CA 0.142 45.244 45.100 0.003 0.000 0.802 87 G HN 0.542 nan 8.290 nan 0.000 0.527 88 K N -0.608 119.621 120.400 -0.285 0.000 2.568 88 K HA 0.531 4.852 4.320 0.002 0.000 0.273 88 K C -2.072 174.250 176.600 -0.464 0.000 0.951 88 K CA -0.571 55.254 56.287 -0.771 0.000 0.854 88 K CB 2.566 34.773 32.500 -0.487 0.000 1.424 88 K HN -0.126 nan 8.250 nan 0.000 0.427 89 V N 2.573 122.084 119.914 -0.672 0.000 2.531 89 V HA 0.433 4.554 4.120 0.002 0.000 0.301 89 V C -0.885 175.249 176.094 0.067 0.000 1.034 89 V CA -0.732 61.507 62.300 -0.103 0.000 0.865 89 V CB 1.743 33.578 31.823 0.021 0.000 0.995 89 V HN 0.798 nan 8.190 nan 0.000 0.424 90 E N 1.547 121.841 120.200 0.155 0.000 2.263 90 E HA 0.564 4.915 4.350 0.002 0.000 0.264 90 E C -0.411 176.288 176.600 0.166 0.000 0.923 90 E CA -0.666 55.837 56.400 0.173 0.000 0.802 90 E CB 2.158 31.974 29.700 0.194 0.000 1.228 90 E HN 0.790 nan 8.360 nan 0.000 0.417 91 S N 0.376 116.158 115.700 0.138 0.000 2.579 91 S HA 0.445 4.916 4.470 0.002 0.000 0.275 91 S C 0.072 174.743 174.600 0.119 0.000 1.345 91 S CA -0.797 57.469 58.200 0.109 0.000 1.031 91 S CB 1.048 64.302 63.200 0.089 0.000 0.892 91 S HN 0.559 nan 8.310 nan 0.000 0.529 92 A N 2.033 124.903 122.820 0.083 0.000 2.293 92 A HA 0.669 4.990 4.320 0.002 0.000 0.302 92 A C 0.698 178.334 177.584 0.085 0.000 1.119 92 A CA -0.405 51.680 52.037 0.080 0.000 0.823 92 A CB 0.304 19.328 19.000 0.041 0.000 1.097 92 A HN 1.407 nan 8.150 nan 0.000 0.491 93 S N 1.244 116.999 115.700 0.092 0.000 2.624 93 S HA 0.351 4.823 4.470 0.002 0.000 0.263 93 S C -2.006 172.643 174.600 0.082 0.000 1.287 93 S CA -0.702 57.546 58.200 0.080 0.000 0.990 93 S CB 0.351 63.594 63.200 0.071 0.000 0.950 93 S HN 0.414 nan 8.310 nan 0.000 0.561 94 P HA -0.024 nan 4.420 nan 0.000 0.218 94 P C 0.958 178.306 177.300 0.080 0.000 1.149 94 P CA 1.086 64.226 63.100 0.067 0.000 0.817 94 P CB -0.031 31.699 31.700 0.050 0.000 0.785 95 E N -0.443 119.801 120.200 0.074 0.000 2.110 95 E HA -0.170 4.182 4.350 0.002 0.000 0.193 95 E C 1.707 178.385 176.600 0.129 0.000 0.988 95 E CA 1.186 57.632 56.400 0.077 0.000 0.804 95 E CB -0.829 28.895 29.700 0.040 0.000 0.745 95 E HN 0.283 nan 8.360 nan 0.000 0.458 96 D N -0.169 120.323 120.400 0.154 0.000 2.097 96 D HA -0.120 4.522 4.640 0.002 0.000 0.195 96 D C 2.041 178.569 176.300 0.381 0.000 0.989 96 D CA 0.934 55.109 54.000 0.291 0.000 0.827 96 D CB -0.373 40.579 40.800 0.253 0.000 0.966 96 D HN 0.034 nan 8.370 nan 0.000 0.456 97 V N 1.045 121.094 119.914 0.226 0.000 2.287 97 V HA -0.247 3.875 4.120 0.002 0.000 0.248 97 V C 2.602 178.797 176.094 0.169 0.000 1.053 97 V CA 1.668 64.077 62.300 0.181 0.000 1.027 97 V CB -0.429 31.454 31.823 0.101 0.000 0.646 97 V HN 0.139 nan 8.190 nan 0.000 0.447 98 R N -1.236 119.347 120.500 0.137 0.000 2.073 98 R HA -0.222 4.119 4.340 0.002 0.000 0.234 98 R C 2.412 178.768 176.300 0.094 0.000 1.134 98 R CA 2.213 58.371 56.100 0.096 0.000 0.952 98 R CB -0.489 29.860 30.300 0.081 0.000 0.850 98 R HN 0.610 nan 8.270 nan 0.000 0.433 99 Y N 0.272 120.573 120.300 0.002 0.000 2.128 99 Y HA -0.239 4.312 4.550 0.002 0.000 0.284 99 Y C 1.714 177.513 175.900 -0.168 0.000 1.154 99 Y CA 1.846 59.881 58.100 -0.110 0.000 1.149 99 Y CB -0.550 37.793 38.460 -0.194 0.000 0.976 99 Y HN 0.016 nan 8.280 nan 0.000 0.505 100 F N 0.425 120.306 119.950 -0.114 0.000 2.234 100 F HA -0.105 4.424 4.527 0.002 0.000 0.299 100 F C 2.276 177.963 175.800 -0.188 0.000 1.087 100 F CA 1.523 59.402 58.000 -0.201 0.000 1.340 100 F CB -0.294 38.682 39.000 -0.040 0.000 1.031 100 F HN -0.069 nan 8.300 nan 0.000 0.500 101 K N -0.325 120.096 120.400 0.035 0.000 2.211 101 K HA -0.137 4.184 4.320 0.002 0.000 0.203 101 K C 2.156 178.711 176.600 -0.076 0.000 1.050 101 K CA 1.754 58.037 56.287 -0.008 0.000 0.945 101 K CB -0.402 32.105 32.500 0.012 0.000 0.732 101 K HN 0.374 nan 8.250 nan 0.000 0.451 102 T N -0.337 114.126 114.554 -0.152 0.000 2.851 102 T HA -0.069 4.282 4.350 0.002 0.000 0.262 102 T C 2.001 176.566 174.700 -0.225 0.000 1.043 102 T CA 0.966 62.964 62.100 -0.170 0.000 1.140 102 T CB -0.390 68.374 68.868 -0.172 0.000 0.872 102 T HN 0.346 nan 8.240 nan 0.000 0.446 103 I N -1.289 119.043 120.570 -0.396 0.000 2.703 103 I HA 0.382 4.554 4.170 0.002 0.000 0.259 103 I C 0.770 176.742 176.117 -0.241 0.000 1.151 103 I CA 0.090 61.141 61.300 -0.415 0.000 1.470 103 I CB -0.147 37.414 38.000 -0.732 0.000 1.112 103 I HN 0.104 nan 8.210 nan 0.000 0.437 104 L N 2.347 123.477 121.223 -0.154 0.000 2.321 104 L HA 0.496 4.838 4.340 0.002 0.000 0.272 104 L C -0.254 176.590 176.870 -0.043 0.000 1.050 104 L CA 0.192 55.001 54.840 -0.051 0.000 0.893 104 L CB 0.516 42.595 42.059 0.034 0.000 1.272 104 L HN 0.160 nan 8.230 nan 0.000 0.435 105 T N 1.822 116.353 114.554 -0.038 0.000 2.930 105 T HA 0.414 4.765 4.350 0.002 0.000 0.290 105 T C 0.738 175.397 174.700 -0.069 0.000 1.052 105 T CA -0.598 61.484 62.100 -0.030 0.000 1.017 105 T CB 1.263 70.143 68.868 0.020 0.000 1.137 105 T HN 0.425 nan 8.240 nan 0.000 0.511 106 K N 1.347 121.701 120.400 -0.076 0.000 2.374 106 K HA 0.215 4.536 4.320 0.002 0.000 0.196 106 K C 0.017 176.571 176.600 -0.076 0.000 1.023 106 K CA 0.109 56.319 56.287 -0.129 0.000 1.103 106 K CB 0.394 32.827 32.500 -0.111 0.000 0.848 106 K HN 0.553 nan 8.250 nan 0.000 0.528 107 E N 1.643 121.842 120.200 -0.002 0.000 2.299 107 E HA 0.064 4.415 4.350 0.002 0.000 0.272 107 E C -0.387 176.296 176.600 0.138 0.000 1.043 107 E CA -0.146 56.280 56.400 0.043 0.000 0.895 107 E CB 1.228 30.953 29.700 0.041 0.000 1.011 107 E HN -0.229 nan 8.360 nan 0.000 0.432 108 V N 4.738 124.723 119.914 0.118 0.000 2.383 108 V HA 0.180 4.302 4.120 0.002 0.000 0.275 108 V C 0.261 176.437 176.094 0.137 0.000 1.036 108 V CA -0.486 61.955 62.300 0.235 0.000 0.889 108 V CB 0.768 32.703 31.823 0.188 0.000 0.985 108 V HN 0.445 nan 8.190 nan 0.000 0.459 109 K N 4.077 124.530 120.400 0.089 0.000 2.449 109 K HA 0.547 4.868 4.320 0.002 0.000 0.257 109 K C 0.439 176.985 176.600 -0.089 0.000 0.989 109 K CA -0.362 55.843 56.287 -0.138 0.000 0.916 109 K CB 1.885 34.113 32.500 -0.454 0.000 1.136 109 K HN 0.818 nan 8.250 nan 0.000 0.439 110 G N 1.571 110.365 108.800 -0.011 0.000 2.594 110 G HA2 -0.002 3.959 3.960 0.002 0.000 0.243 110 G HA3 -0.002 3.959 3.960 0.002 0.000 0.243 110 G C -0.297 174.597 174.900 -0.010 0.000 1.229 110 G CA -0.240 44.873 45.100 0.022 0.000 0.843 110 G HN 0.504 nan 8.290 nan 0.000 0.578 111 Q N -0.421 119.391 119.800 0.020 0.000 2.300 111 Q HA 0.167 4.508 4.340 0.002 0.000 0.280 111 Q C 1.571 177.569 176.000 -0.003 0.000 1.033 111 Q CA 0.933 56.742 55.803 0.011 0.000 0.903 111 Q CB 0.801 29.557 28.738 0.031 0.000 1.195 111 Q HN 0.596 nan 8.270 nan 0.000 0.386 112 T N 0.607 115.152 114.554 -0.015 0.000 2.770 112 T HA -0.060 4.291 4.350 0.002 0.000 0.258 112 T C 0.606 175.299 174.700 -0.012 0.000 1.039 112 T CA 0.896 62.986 62.100 -0.017 0.000 1.143 112 T CB -0.520 68.333 68.868 -0.024 0.000 0.866 112 T HN 0.773 nan 8.240 nan 0.000 0.428 113 N N 2.759 121.451 118.700 -0.013 0.000 2.520 113 N HA 0.118 4.859 4.740 0.002 0.000 0.273 113 N C -0.543 174.960 175.510 -0.012 0.000 1.155 113 N CA -0.763 52.278 53.050 -0.015 0.000 0.967 113 N CB 0.897 39.372 38.487 -0.020 0.000 1.092 113 N HN 0.316 nan 8.380 nan 0.000 0.457 114 K N 2.695 123.087 120.400 -0.014 0.000 2.322 114 K HA 0.336 4.658 4.320 0.002 0.000 0.283 114 K C -0.344 176.244 176.600 -0.021 0.000 1.042 114 K CA -0.249 56.032 56.287 -0.010 0.000 0.958 114 K CB 0.937 33.432 32.500 -0.009 0.000 0.984 114 K HN 0.532 nan 8.250 nan 0.000 0.473 115 L N 0.633 121.850 121.223 -0.011 0.000 2.359 115 L HA 0.510 4.851 4.340 0.002 0.000 0.256 115 L C -0.501 176.375 176.870 0.010 0.000 1.026 115 L CA -1.384 53.442 54.840 -0.024 0.000 0.828 115 L CB 2.086 44.142 42.059 -0.006 0.000 1.406 115 L HN 0.747 nan 8.230 nan 0.000 0.413 116 A N 0.016 122.845 122.820 0.015 0.000 2.362 116 A HA 0.421 4.742 4.320 0.002 0.000 0.276 116 A C 0.847 178.547 177.584 0.194 0.000 1.153 116 A CA 0.172 52.277 52.037 0.113 0.000 0.813 116 A CB 0.519 19.618 19.000 0.166 0.000 1.081 116 A HN 0.833 nan 8.150 nan 0.000 0.507 117 S N 1.574 117.351 115.700 0.129 0.000 2.527 117 S HA 0.149 4.620 4.470 0.002 0.000 0.222 117 S C 0.280 174.937 174.600 0.096 0.000 0.985 117 S CA 0.501 58.765 58.200 0.106 0.000 0.921 117 S CB -0.256 62.985 63.200 0.068 0.000 0.772 117 S HN 0.539 nan 8.310 nan 0.000 0.529 118 V N 2.394 122.375 119.914 0.111 0.000 2.483 118 V HA 0.480 4.602 4.120 0.002 0.000 0.297 118 V C -0.654 175.470 176.094 0.050 0.000 1.027 118 V CA -0.961 61.374 62.300 0.059 0.000 0.855 118 V CB 1.304 33.148 31.823 0.036 0.000 0.995 118 V HN 0.224 nan 8.190 nan 0.000 0.424 119 I N 8.448 128.972 120.570 -0.077 0.000 2.529 119 I HA 0.265 4.436 4.170 0.002 0.000 0.284 119 I C -0.862 175.231 176.117 -0.039 0.000 1.082 119 I CA -1.795 59.342 61.300 -0.271 0.000 1.406 119 I CB 1.208 38.975 38.000 -0.389 0.000 1.405 119 I HN 0.429 nan 8.210 nan 0.000 0.548 120 P HA -0.043 nan 4.420 nan 0.000 0.222 120 P C -0.730 176.606 177.300 0.060 0.000 1.153 120 P CA 1.052 64.189 63.100 0.060 0.000 0.798 120 P CB 0.053 31.809 31.700 0.094 0.000 0.796 121 D N -3.789 116.647 120.400 0.060 0.000 2.671 121 D HA 0.021 4.662 4.640 0.002 0.000 0.273 121 D C 0.365 176.698 176.300 0.055 0.000 1.264 121 D CA -0.860 53.193 54.000 0.088 0.000 0.788 121 D CB 0.660 41.490 40.800 0.050 0.000 1.324 121 D HN -0.292 nan 8.370 nan 0.000 0.424 122 V N 0.447 120.394 119.914 0.055 0.000 2.515 122 V HA -0.066 4.055 4.120 0.002 0.000 0.250 122 V C 2.149 178.170 176.094 -0.121 0.000 1.058 122 V CA 2.600 64.828 62.300 -0.120 0.000 1.064 122 V CB -0.771 31.001 31.823 -0.084 0.000 0.675 122 V HN 0.750 nan 8.190 nan 0.000 0.461 123 A N -0.679 122.110 122.820 -0.052 0.000 1.902 123 A HA -0.209 4.112 4.320 0.002 0.000 0.217 123 A C 2.338 179.897 177.584 -0.041 0.000 1.181 123 A CA 2.633 54.646 52.037 -0.039 0.000 0.623 123 A CB -1.043 17.950 19.000 -0.011 0.000 0.818 123 A HN 0.545 nan 8.150 nan 0.000 0.443 124 T N -0.058 114.471 114.554 -0.042 0.000 2.812 124 T HA -0.086 4.265 4.350 0.002 0.000 0.264 124 T C 1.829 176.468 174.700 -0.102 0.000 1.042 124 T CA 1.297 63.370 62.100 -0.045 0.000 1.140 124 T CB -0.359 68.487 68.868 -0.036 0.000 0.870 124 T HN 0.313 nan 8.240 nan 0.000 0.445 125 L N 2.231 123.353 121.223 -0.169 0.000 2.013 125 L HA -0.133 4.208 4.340 0.002 0.000 0.212 125 L C 1.927 178.721 176.870 -0.127 0.000 1.073 125 L CA 1.777 56.483 54.840 -0.224 0.000 0.753 125 L CB -0.758 41.033 42.059 -0.448 0.000 0.890 125 L HN 0.115 nan 8.230 nan 0.000 0.432 126 N N -0.981 117.649 118.700 -0.116 0.000 2.188 126 N HA -0.165 4.576 4.740 0.002 0.000 0.184 126 N C 2.068 177.607 175.510 0.048 0.000 1.018 126 N CA 1.352 54.377 53.050 -0.041 0.000 0.858 126 N CB -0.448 37.996 38.487 -0.072 0.000 0.989 126 N HN 0.492 nan 8.380 nan 0.000 0.426 127 S N 0.846 116.555 115.700 0.016 0.000 2.356 127 S HA -0.011 4.460 4.470 0.002 0.000 0.223 127 S C 2.008 176.633 174.600 0.043 0.000 1.032 127 S CA 0.728 58.949 58.200 0.034 0.000 1.005 127 S CB -0.275 62.942 63.200 0.028 0.000 0.867 127 S HN 0.228 nan 8.310 nan 0.000 0.449 128 L N -0.055 121.184 121.223 0.027 0.000 2.042 128 L HA -0.059 4.283 4.340 0.002 0.000 0.210 128 L C 2.357 179.245 176.870 0.031 0.000 1.076 128 L CA 1.809 56.664 54.840 0.024 0.000 0.749 128 L CB -0.683 41.368 42.059 -0.012 0.000 0.893 128 L HN 0.399 nan 8.230 nan 0.000 0.432 129 F N 1.283 121.189 119.950 -0.074 0.000 2.126 129 F HA -0.243 4.285 4.527 0.002 0.000 0.299 129 F C 2.422 178.196 175.800 -0.044 0.000 1.096 129 F CA 1.668 59.624 58.000 -0.073 0.000 1.255 129 F CB -0.224 38.715 39.000 -0.101 0.000 0.997 129 F HN 0.116 nan 8.300 nan 0.000 0.479 130 N N 0.467 119.211 118.700 0.072 0.000 2.120 130 N HA -0.178 4.563 4.740 0.002 0.000 0.188 130 N C 1.808 177.271 175.510 -0.079 0.000 1.024 130 N CA 1.541 54.588 53.050 -0.006 0.000 0.852 130 N CB -0.587 37.947 38.487 0.078 0.000 1.003 130 N HN 0.534 nan 8.380 nan 0.000 0.424 131 Q N 0.415 120.189 119.800 -0.043 0.000 2.084 131 Q HA -0.033 4.309 4.340 0.002 0.000 0.202 131 Q C 2.155 178.122 176.000 -0.055 0.000 0.978 131 Q CA 0.921 56.705 55.803 -0.031 0.000 0.844 131 Q CB -0.083 28.654 28.738 -0.002 0.000 0.898 131 Q HN 0.397 nan 8.270 nan 0.000 0.426 132 I N 0.734 121.241 120.570 -0.105 0.000 2.142 132 I HA -0.294 3.877 4.170 0.002 0.000 0.240 132 I C 2.522 178.587 176.117 -0.087 0.000 1.078 132 I CA 1.191 62.442 61.300 -0.081 0.000 1.343 132 I CB -0.236 37.690 38.000 -0.123 0.000 1.046 132 I HN 0.134 nan 8.210 nan 0.000 0.405 133 K N 0.812 121.003 120.400 -0.348 0.000 2.147 133 K HA -0.181 4.140 4.320 0.002 0.000 0.205 133 K C 1.677 178.238 176.600 -0.066 0.000 1.049 133 K CA 1.318 57.425 56.287 -0.300 0.000 0.936 133 K CB -0.025 32.167 32.500 -0.513 0.000 0.722 133 K HN 0.237 nan 8.250 nan 0.000 0.446 134 N N 0.827 119.493 118.700 -0.057 0.000 2.519 134 N HA -0.104 4.637 4.740 0.002 0.000 0.186 134 N C 0.842 176.366 175.510 0.024 0.000 1.062 134 N CA 0.748 53.795 53.050 -0.005 0.000 0.910 134 N CB 0.154 38.636 38.487 -0.008 0.000 0.958 134 N HN 0.243 nan 8.380 nan 0.000 0.445 135 Q N -0.259 119.571 119.800 0.049 0.000 2.280 135 Q HA 0.215 4.556 4.340 0.002 0.000 0.201 135 Q C -0.209 175.835 176.000 0.073 0.000 0.890 135 Q CA -0.036 55.797 55.803 0.049 0.000 0.947 135 Q CB 0.208 28.964 28.738 0.030 0.000 1.081 135 Q HN 0.092 nan 8.270 nan 0.000 0.502 136 S N 0.709 116.504 115.700 0.158 0.000 2.533 136 S HA 0.062 4.533 4.470 0.002 0.000 0.282 136 S C 0.366 175.024 174.600 0.098 0.000 1.304 136 S CA -0.377 57.958 58.200 0.224 0.000 1.063 136 S CB 0.478 63.856 63.200 0.296 0.000 0.881 136 S HN 0.313 nan 8.310 nan 0.000 0.493 137 c N 3.011 121.645 118.600 0.058 0.000 2.596 137 c HA 0.442 5.013 4.570 0.002 0.000 0.414 137 c C 1.785 175.913 174.090 0.063 0.000 1.396 137 c CA 0.929 57.283 56.329 0.042 0.000 1.698 137 c CB -0.942 41.585 42.510 0.028 0.000 2.572 137 c HN 1.226 nan 8.230 nan 0.000 0.604 138 G N 2.688 111.514 108.800 0.043 0.000 2.213 138 G HA2 -0.165 3.797 3.960 0.002 0.000 0.226 138 G HA3 -0.165 3.797 3.960 0.002 0.000 0.226 138 G C 0.088 175.011 174.900 0.038 0.000 0.992 138 G CA 0.281 45.406 45.100 0.042 0.000 0.632 138 G HN 1.102 nan 8.290 nan 0.000 0.511 139 T N -0.954 113.625 114.554 0.041 0.000 2.824 139 T HA 0.657 5.008 4.350 0.002 0.000 0.280 139 T C 1.535 176.250 174.700 0.024 0.000 0.995 139 T CA 0.763 62.883 62.100 0.034 0.000 1.009 139 T CB 1.723 70.614 68.868 0.039 0.000 0.955 139 T HN 0.922 nan 8.240 nan 0.000 0.452 140 S N 1.645 117.356 115.700 0.019 0.000 2.447 140 S HA -0.145 4.326 4.470 0.002 0.000 0.233 140 S C 2.002 176.609 174.600 0.012 0.000 1.006 140 S CA 1.088 59.296 58.200 0.013 0.000 0.957 140 S CB -1.280 61.927 63.200 0.012 0.000 0.773 140 S HN 0.982 nan 8.310 nan 0.000 0.507 141 T N 0.401 114.964 114.554 0.014 0.000 2.962 141 T HA 0.322 4.673 4.350 0.002 0.000 0.270 141 T C 0.848 175.554 174.700 0.010 0.000 1.088 141 T CA 0.504 62.611 62.100 0.011 0.000 1.127 141 T CB -0.594 68.281 68.868 0.012 0.000 0.883 141 T HN 0.585 nan 8.240 nan 0.000 0.493 142 A N 1.367 124.195 122.820 0.013 0.000 2.425 142 A HA 0.588 4.909 4.320 0.002 0.000 0.249 142 A C 0.472 178.057 177.584 0.002 0.000 1.084 142 A CA -0.555 51.488 52.037 0.010 0.000 0.781 142 A CB 0.326 19.335 19.000 0.015 0.000 1.019 142 A HN 0.387 nan 8.150 nan 0.000 0.490 143 S N 0.350 116.048 115.700 -0.004 0.000 2.690 143 S HA 0.535 5.006 4.470 0.002 0.000 0.291 143 S C 0.310 174.901 174.600 -0.015 0.000 1.138 143 S CA -0.552 57.643 58.200 -0.008 0.000 1.013 143 S CB 1.368 64.562 63.200 -0.009 0.000 1.053 143 S HN 0.745 nan 8.310 nan 0.000 0.539 144 S N 2.698 118.388 115.700 -0.017 0.000 2.565 144 S HA 0.441 4.912 4.470 0.002 0.000 0.274 144 S C -2.282 172.302 174.600 -0.027 0.000 1.309 144 S CA -0.944 57.242 58.200 -0.023 0.000 1.043 144 S CB 0.071 63.259 63.200 -0.021 0.000 0.939 144 S HN 0.458 nan 8.310 nan 0.000 0.504 145 P HA 0.303 nan 4.420 nan 0.000 0.280 145 P C -0.268 177.003 177.300 -0.048 0.000 1.244 145 P CA -0.694 62.380 63.100 -0.042 0.000 0.784 145 P CB -0.019 31.649 31.700 -0.054 0.000 0.913 146 c N 2.084 120.657 118.600 -0.045 0.000 2.580 146 c HA 0.506 5.077 4.570 0.002 0.000 0.371 146 c C 0.736 174.760 174.090 -0.109 0.000 1.308 146 c CA -1.118 55.179 56.329 -0.054 0.000 2.428 146 c CB -0.532 41.962 42.510 -0.027 0.000 2.529 146 c HN 0.466 nan 8.230 nan 0.000 0.657 147 I N 2.355 122.814 120.570 -0.185 0.000 2.371 147 I HA 0.177 4.349 4.170 0.002 0.000 0.290 147 I C 1.206 177.055 176.117 -0.447 0.000 1.028 147 I CA 0.209 61.256 61.300 -0.421 0.000 1.345 147 I CB 1.191 38.736 38.000 -0.759 0.000 1.407 147 I HN 0.897 nan 8.210 nan 0.000 0.501 148 T N 2.399 116.773 114.554 -0.301 0.000 3.624 148 T HA 0.132 4.483 4.350 0.002 0.000 0.231 148 T C 0.969 175.676 174.700 0.011 0.000 0.865 148 T CA -0.288 61.778 62.100 -0.056 0.000 0.926 148 T CB -0.737 68.211 68.868 0.134 0.000 1.189 148 T HN 0.355 nan 8.240 nan 0.000 0.640 149 F N 2.217 122.229 119.950 0.104 0.000 2.202 149 F HA -0.049 4.478 4.527 0.001 0.000 0.301 149 F C 2.515 178.381 175.800 0.110 0.000 1.082 149 F CA 0.845 58.906 58.000 0.101 0.000 1.313 149 F CB -0.456 38.586 39.000 0.070 0.000 1.024 149 F HN 0.419 nan 8.300 nan 0.000 0.495 150 R N -0.907 119.764 120.500 0.284 0.000 2.316 150 R HA -0.134 4.207 4.340 0.002 0.000 0.202 150 R C -0.048 176.386 176.300 0.224 0.000 1.029 150 R CA 0.746 56.970 56.100 0.207 0.000 1.018 150 R CB -0.757 29.637 30.300 0.156 0.000 0.888 150 R HN 0.307 nan 8.270 nan 0.000 0.471 151 Y N 3.021 123.367 120.300 0.077 0.000 2.842 151 Y HA 0.369 4.920 4.550 0.002 0.000 0.334 151 Y C -2.147 173.789 175.900 0.060 0.000 1.019 151 Y CA -3.581 54.534 58.100 0.024 0.000 1.258 151 Y CB 1.696 40.135 38.460 -0.035 0.000 1.106 151 Y HN -0.079 nan 8.280 nan 0.000 0.545 152 P HA -0.065 nan 4.420 nan 0.000 0.245 152 P C 1.332 178.605 177.300 -0.044 0.000 1.206 152 P CA 0.608 63.721 63.100 0.021 0.000 0.781 152 P CB 0.712 32.468 31.700 0.094 0.000 0.994 153 V N 0.148 119.720 119.914 -0.570 0.000 2.282 153 V HA -0.161 3.960 4.120 0.002 0.000 0.249 153 V C 1.259 177.274 176.094 -0.131 0.000 1.057 153 V CA 2.181 64.220 62.300 -0.434 0.000 1.032 153 V CB -0.764 30.599 31.823 -0.768 0.000 0.645 153 V HN 0.239 nan 8.190 nan 0.000 0.447 154 D N -3.942 116.273 120.400 -0.308 0.000 2.692 154 D HA 0.486 5.127 4.640 0.002 0.000 0.303 154 D C 0.301 176.649 176.300 0.080 0.000 1.278 154 D CA 0.465 54.457 54.000 -0.014 0.000 0.852 154 D CB 1.490 42.380 40.800 0.149 0.000 1.375 154 D HN 0.278 nan 8.370 nan 0.000 0.453 155 G N -0.415 108.440 108.800 0.091 0.000 2.141 155 G HA2 -0.294 3.667 3.960 0.002 0.000 0.231 155 G HA3 -0.294 3.667 3.960 0.002 0.000 0.231 155 G C 1.422 176.046 174.900 -0.460 0.000 0.984 155 G CA 0.912 45.858 45.100 -0.256 0.000 0.660 155 G HN 0.979 nan 8.290 nan 0.000 0.525 156 C N -0.406 118.715 119.300 -0.298 0.000 2.403 156 C HA -0.040 4.421 4.460 0.002 0.000 0.277 156 C C 2.509 177.374 174.990 -0.209 0.000 1.248 156 C CA 1.840 60.719 59.018 -0.233 0.000 1.762 156 C CB -1.878 25.652 27.740 -0.349 0.000 2.014 156 C HN 1.053 nan 8.230 nan 0.000 0.486 157 Y N 2.238 122.485 120.300 -0.089 0.000 2.181 157 Y HA 0.177 4.729 4.550 0.003 0.000 0.288 157 Y C 2.576 178.435 175.900 -0.069 0.000 1.146 157 Y CA 0.997 59.014 58.100 -0.138 0.000 1.164 157 Y CB -1.525 36.775 38.460 -0.267 0.000 0.982 157 Y HN 0.267 nan 8.280 nan 0.000 0.515 158 A N 1.530 124.109 122.820 -0.400 0.000 1.898 158 A HA -0.114 4.208 4.320 0.002 0.000 0.216 158 A C 2.332 179.916 177.584 -0.000 0.000 1.181 158 A CA 1.410 53.441 52.037 -0.011 0.000 0.620 158 A CB -0.619 18.257 19.000 -0.208 0.000 0.819 158 A HN 0.507 nan 8.150 nan 0.000 0.442 159 R N -0.384 120.043 120.500 -0.121 0.000 2.081 159 R HA -0.109 4.232 4.340 0.002 0.000 0.235 159 R C 2.449 178.750 176.300 0.001 0.000 1.131 159 R CA 1.284 57.312 56.100 -0.120 0.000 0.960 159 R CB -0.515 29.700 30.300 -0.143 0.000 0.856 159 R HN 0.504 nan 8.270 nan 0.000 0.436 160 A N 0.461 123.300 122.820 0.031 0.000 1.930 160 A HA -0.195 4.126 4.320 0.002 0.000 0.217 160 A C 1.838 179.515 177.584 0.155 0.000 1.175 160 A CA 1.502 53.570 52.037 0.052 0.000 0.627 160 A CB -0.569 18.405 19.000 -0.043 0.000 0.815 160 A HN 0.283 nan 8.150 nan 0.000 0.443 161 H N -0.639 118.505 119.070 0.124 0.000 2.395 161 H HA 0.003 4.560 4.556 0.002 0.000 0.299 161 H C 1.999 177.382 175.328 0.092 0.000 1.070 161 H CA 1.813 57.967 56.048 0.177 0.000 1.356 161 H CB 0.058 30.038 29.762 0.363 0.000 1.401 161 H HN 0.389 nan 8.280 nan 0.000 0.524 162 K N -0.017 120.462 120.400 0.131 0.000 2.097 162 K HA -0.046 4.275 4.320 0.002 0.000 0.205 162 K C 2.115 178.721 176.600 0.010 0.000 1.050 162 K CA 1.163 57.466 56.287 0.027 0.000 0.938 162 K CB -0.123 32.366 32.500 -0.017 0.000 0.718 162 K HN 0.265 nan 8.250 nan 0.000 0.442 163 M N -0.235 119.388 119.600 0.038 0.000 2.108 163 M HA -0.181 4.300 4.480 0.002 0.000 0.261 163 M C 2.321 178.631 176.300 0.017 0.000 1.066 163 M CA 1.770 57.101 55.300 0.051 0.000 1.107 163 M CB -0.307 32.346 32.600 0.088 0.000 1.356 163 M HN 0.140 nan 8.290 nan 0.000 0.406 164 R N 0.526 121.025 120.500 -0.002 0.000 2.096 164 R HA -0.200 4.141 4.340 0.002 0.000 0.235 164 R C 2.156 178.428 176.300 -0.047 0.000 1.127 164 R CA 1.730 57.812 56.100 -0.030 0.000 0.968 164 R CB -0.281 29.978 30.300 -0.069 0.000 0.861 164 R HN 0.446 nan 8.270 nan 0.000 0.440 165 Q N 0.509 120.265 119.800 -0.073 0.000 2.135 165 Q HA -0.172 4.169 4.340 0.002 0.000 0.204 165 Q C 2.033 178.020 176.000 -0.022 0.000 0.981 165 Q CA 1.833 57.598 55.803 -0.063 0.000 0.856 165 Q CB -0.069 28.630 28.738 -0.064 0.000 0.902 165 Q HN 0.496 nan 8.270 nan 0.000 0.425 166 I N 0.286 120.853 120.570 -0.005 0.000 2.226 166 I HA -0.295 3.876 4.170 0.002 0.000 0.245 166 I C 2.045 178.184 176.117 0.037 0.000 1.100 166 I CA 0.600 61.907 61.300 0.012 0.000 1.374 166 I CB -0.196 37.813 38.000 0.015 0.000 1.057 166 I HN 0.245 nan 8.210 nan 0.000 0.413 167 L N -0.069 121.183 121.223 0.049 0.000 2.042 167 L HA -0.211 4.130 4.340 0.002 0.000 0.210 167 L C 2.527 179.463 176.870 0.109 0.000 1.076 167 L CA 1.985 56.892 54.840 0.112 0.000 0.749 167 L CB -0.542 41.578 42.059 0.102 0.000 0.893 167 L HN 0.202 nan 8.230 nan 0.000 0.432 168 M N -1.396 118.229 119.600 0.041 0.000 2.229 168 M HA -0.209 4.272 4.480 0.002 0.000 0.264 168 M C 1.834 178.123 176.300 -0.018 0.000 1.063 168 M CA 1.526 56.829 55.300 0.005 0.000 1.114 168 M CB -0.619 31.969 32.600 -0.020 0.000 1.387 168 M HN 0.355 nan 8.290 nan 0.000 0.420 169 N N 0.377 119.073 118.700 -0.007 0.000 2.364 169 N HA -0.108 4.634 4.740 0.002 0.000 0.183 169 N C 0.954 176.452 175.510 -0.020 0.000 1.022 169 N CA 0.628 53.669 53.050 -0.014 0.000 0.883 169 N CB -0.102 38.382 38.487 -0.005 0.000 0.965 169 N HN 0.435 nan 8.380 nan 0.000 0.438 170 N N -0.263 118.436 118.700 -0.001 0.000 2.236 170 N HA 0.053 4.794 4.740 0.002 0.000 0.196 170 N C 0.644 176.000 175.510 -0.257 0.000 1.114 170 N CA 0.361 53.401 53.050 -0.017 0.000 0.859 170 N CB 1.152 39.740 38.487 0.168 0.000 0.982 170 N HN 0.234 nan 8.380 nan 0.000 0.493 171 G N 0.743 109.390 108.800 -0.256 0.000 2.131 171 G HA2 -0.248 3.713 3.960 0.002 0.000 0.223 171 G HA3 -0.248 3.713 3.960 0.002 0.000 0.223 171 G C -0.536 174.046 174.900 -0.529 0.000 0.990 171 G CA -0.159 44.701 45.100 -0.400 0.000 0.671 171 G HN 0.353 nan 8.290 nan 0.000 0.521 172 Y N -0.244 120.056 120.300 -0.001 0.000 2.524 172 Y HA 0.703 5.254 4.550 0.002 0.000 0.344 172 Y C 0.281 176.180 175.900 -0.001 0.000 1.012 172 Y CA -1.072 57.030 58.100 0.003 0.000 1.068 172 Y CB 1.853 40.317 38.460 0.007 0.000 1.249 172 Y HN 0.090 nan 8.280 nan 0.000 0.468 173 D N 0.219 120.727 120.400 0.180 0.000 2.592 173 D HA 0.715 5.357 4.640 0.002 0.000 0.259 173 D C -0.913 175.441 176.300 0.090 0.000 1.144 173 D CA -0.181 53.880 54.000 0.102 0.000 1.080 173 D CB 1.988 42.830 40.800 0.071 0.000 1.225 173 D HN 0.741 nan 8.370 nan 0.000 0.619 174 C N -1.713 117.620 119.300 0.055 0.000 3.314 174 C HA 0.702 5.163 4.460 0.002 0.000 0.344 174 C C -0.559 174.448 174.990 0.028 0.000 1.461 174 C CA -0.791 58.245 59.018 0.031 0.000 1.249 174 C CB 0.699 28.442 27.740 0.004 0.000 1.632 174 C HN 0.616 nan 8.230 nan 0.000 0.452 175 E N 0.568 120.772 120.200 0.008 0.000 2.239 175 E HA 0.563 4.914 4.350 0.002 0.000 0.261 175 E C -0.690 175.890 176.600 -0.033 0.000 1.016 175 E CA -0.694 55.713 56.400 0.012 0.000 0.882 175 E CB 0.933 30.646 29.700 0.021 0.000 1.190 175 E HN 0.429 nan 8.360 nan 0.000 0.415 176 K N 1.437 121.823 120.400 -0.024 0.000 2.156 176 K HA 0.282 4.603 4.320 0.002 0.000 0.254 176 K C -0.877 175.649 176.600 -0.123 0.000 0.950 176 K CA -0.552 55.640 56.287 -0.157 0.000 0.849 176 K CB 1.809 34.182 32.500 -0.211 0.000 1.100 176 K HN 0.435 nan 8.250 nan 0.000 0.434 177 Q N 2.130 121.772 119.800 -0.263 0.000 2.331 177 Q HA 0.388 4.729 4.340 0.002 0.000 0.267 177 Q C -1.439 174.510 176.000 -0.085 0.000 1.006 177 Q CA -0.521 55.247 55.803 -0.058 0.000 0.818 177 Q CB 0.785 29.467 28.738 -0.093 0.000 1.276 177 Q HN 0.367 nan 8.270 nan 0.000 0.450 178 F N 2.740 122.808 119.950 0.197 0.000 2.415 178 F HA 0.472 5.000 4.527 0.003 0.000 0.348 178 F C -0.128 175.733 175.800 0.101 0.000 1.119 178 F CA -0.745 57.307 58.000 0.087 0.000 1.069 178 F CB 1.694 40.656 39.000 -0.064 0.000 1.124 178 F HN 0.275 nan 8.300 nan 0.000 0.472 179 V N 5.644 125.651 119.914 0.155 0.000 2.555 179 V HA 0.579 4.700 4.120 0.002 0.000 0.302 179 V C -1.518 174.577 176.094 0.002 0.000 1.038 179 V CA -0.724 61.683 62.300 0.179 0.000 0.887 179 V CB 1.517 33.399 31.823 0.099 0.000 0.991 179 V HN 0.638 nan 8.190 nan 0.000 0.434 180 Y N 4.509 124.992 120.300 0.305 0.000 2.499 180 Y HA 0.933 5.485 4.550 0.003 0.000 0.347 180 Y C 0.632 176.670 175.900 0.230 0.000 0.987 180 Y CA 0.175 58.444 58.100 0.282 0.000 1.044 180 Y CB 2.547 41.140 38.460 0.221 0.000 1.245 180 Y HN 1.025 nan 8.280 nan 0.000 0.461 181 G N 1.203 110.243 108.800 0.399 0.000 2.367 181 G HA2 -0.014 3.948 3.960 0.002 0.000 0.272 181 G HA3 -0.014 3.948 3.960 0.002 0.000 0.272 181 G C -1.802 173.320 174.900 0.371 0.000 1.271 181 G CA -1.185 44.106 45.100 0.319 0.000 0.893 181 G HN 0.478 nan 8.290 nan 0.000 0.485 182 N N 1.139 120.001 118.700 0.270 0.000 2.868 182 N HA 0.439 5.181 4.740 0.002 0.000 0.252 182 N C -0.077 175.553 175.510 0.199 0.000 1.130 182 N CA -0.170 53.029 53.050 0.248 0.000 1.026 182 N CB -0.522 38.011 38.487 0.078 0.000 1.335 182 N HN 0.479 nan 8.380 nan 0.000 0.516 183 L N 1.862 123.249 121.223 0.274 0.000 2.343 183 L HA 0.524 4.866 4.340 0.002 0.000 0.275 183 L C 0.377 177.243 176.870 -0.007 0.000 1.056 183 L CA -0.646 54.281 54.840 0.145 0.000 0.804 183 L CB 1.214 43.417 42.059 0.240 0.000 1.203 183 L HN 0.203 nan 8.230 nan 0.000 0.440 184 K N 1.873 122.183 120.400 -0.149 0.000 2.501 184 K HA 0.814 5.135 4.320 0.002 0.000 0.252 184 K C -1.365 174.985 176.600 -0.418 0.000 0.934 184 K CA -0.621 55.474 56.287 -0.321 0.000 0.797 184 K CB 2.723 35.100 32.500 -0.205 0.000 1.270 184 K HN 0.702 nan 8.250 nan 0.000 0.431 185 A N 0.947 123.383 122.820 -0.640 0.000 2.498 185 A HA 0.718 5.039 4.320 0.002 0.000 0.298 185 A C -1.258 176.061 177.584 -0.441 0.000 1.075 185 A CA -0.662 51.037 52.037 -0.563 0.000 0.714 185 A CB 2.019 20.538 19.000 -0.803 0.000 1.299 185 A HN 0.466 nan 8.150 nan 0.000 0.407 186 S N -0.428 115.090 115.700 -0.303 0.000 2.500 186 S HA 0.508 4.980 4.470 0.002 0.000 0.301 186 S C 1.014 175.501 174.600 -0.188 0.000 1.092 186 S CA 0.289 58.354 58.200 -0.226 0.000 1.030 186 S CB 1.168 64.265 63.200 -0.172 0.000 1.031 186 S HN 1.414 nan 8.310 nan 0.000 0.483 187 T N 1.290 115.755 114.554 -0.147 0.000 3.113 187 T HA 0.333 4.685 4.350 0.002 0.000 0.256 187 T C 1.473 176.121 174.700 -0.087 0.000 1.131 187 T CA 0.899 62.939 62.100 -0.101 0.000 1.074 187 T CB -0.278 68.552 68.868 -0.063 0.000 0.944 187 T HN 1.612 nan 8.240 nan 0.000 0.516 188 G N 0.940 109.683 108.800 -0.094 0.000 2.279 188 G HA2 -0.306 3.655 3.960 0.002 0.000 0.223 188 G HA3 -0.306 3.655 3.960 0.002 0.000 0.223 188 G C 1.069 175.933 174.900 -0.060 0.000 1.015 188 G CA 0.771 45.828 45.100 -0.073 0.000 0.621 188 G HN 1.073 nan 8.290 nan 0.000 0.506 189 T N -2.727 111.792 114.554 -0.058 0.000 2.969 189 T HA 0.475 4.826 4.350 0.002 0.000 0.258 189 T C 0.947 175.613 174.700 -0.057 0.000 0.962 189 T CA 1.394 63.465 62.100 -0.048 0.000 0.903 189 T CB 0.090 68.939 68.868 -0.032 0.000 1.177 189 T HN 1.891 nan 8.240 nan 0.000 0.511 190 c N -0.004 118.551 118.600 -0.075 0.000 3.288 190 c HA 0.866 5.438 4.570 0.002 0.000 0.318 190 c C -0.472 173.538 174.090 -0.134 0.000 1.356 190 c CA -1.476 54.800 56.329 -0.089 0.000 1.359 190 c CB 1.050 43.518 42.510 -0.071 0.000 1.688 190 c HN 0.444 nan 8.230 nan 0.000 0.467 191 c N 1.791 120.300 118.600 -0.152 0.000 2.391 191 c HA 0.934 5.505 4.570 0.002 0.000 0.339 191 c C 0.386 174.317 174.090 -0.265 0.000 1.205 191 c CA -0.192 56.006 56.329 -0.218 0.000 1.937 191 c CB 1.075 43.471 42.510 -0.191 0.000 2.341 191 c HN 1.064 nan 8.230 nan 0.000 0.516 192 V N 0.221 119.884 119.914 -0.418 0.000 2.914 192 V HA 0.993 5.114 4.120 0.002 0.000 0.314 192 V C -0.232 175.487 176.094 -0.624 0.000 1.084 192 V CA -0.621 61.379 62.300 -0.501 0.000 0.963 192 V CB 1.494 32.954 31.823 -0.605 0.000 1.025 192 V HN 1.126 nan 8.190 nan 0.000 0.432 193 A N 3.095 125.660 122.820 -0.426 0.000 2.330 193 A HA 0.905 5.226 4.320 0.002 0.000 0.327 193 A C -1.237 176.284 177.584 -0.107 0.000 1.155 193 A CA -0.498 51.395 52.037 -0.240 0.000 0.803 193 A CB 1.015 20.017 19.000 0.002 0.000 1.208 193 A HN 0.872 nan 8.150 nan 0.000 0.477 194 W N 0.474 121.781 121.300 0.012 0.000 3.033 194 W HA 0.393 5.054 4.660 0.001 0.000 0.336 194 W C 0.916 177.308 176.519 -0.211 0.000 1.173 194 W CA -0.631 56.626 57.345 -0.146 0.000 1.185 194 W CB 1.866 31.218 29.460 -0.180 0.000 1.425 194 W HN 0.857 nan 8.180 nan 0.000 0.536 195 S N 0.382 115.872 115.700 -0.349 0.000 2.478 195 S HA 0.064 4.536 4.470 0.002 0.000 0.222 195 S C -0.084 174.655 174.600 0.232 0.000 1.008 195 S CA 0.826 58.815 58.200 -0.353 0.000 0.928 195 S CB -0.071 62.724 63.200 -0.674 0.000 0.781 195 S HN 0.451 nan 8.310 nan 0.000 0.518 196 Y N -0.852 119.482 120.300 0.057 0.000 2.656 196 Y HA 0.766 5.317 4.550 0.002 0.000 0.334 196 Y C -1.194 174.689 175.900 -0.027 0.000 1.179 196 Y CA -1.538 56.565 58.100 0.005 0.000 1.050 196 Y CB 0.407 38.808 38.460 -0.099 0.000 1.308 196 Y HN 0.129 nan 8.280 nan 0.000 0.456 197 H N 0.823 119.672 119.070 -0.368 0.000 2.928 197 H HA 0.818 5.376 4.556 0.002 0.000 0.371 197 H C -1.938 173.326 175.328 -0.106 0.000 1.186 197 H CA -0.828 54.858 56.048 -0.604 0.000 1.134 197 H CB 2.292 31.694 29.762 -0.600 0.000 1.824 197 H HN 0.899 nan 8.280 nan 0.000 0.554 198 V N 2.168 121.722 119.914 -0.599 0.000 3.049 198 V HA 0.937 5.058 4.120 0.002 0.000 0.309 198 V C -1.400 174.412 176.094 -0.469 0.000 1.148 198 V CA 0.291 62.344 62.300 -0.412 0.000 0.990 198 V CB 1.512 32.951 31.823 -0.639 0.000 1.039 198 V HN 1.179 nan 8.190 nan 0.000 0.430 199 A N 4.885 127.416 122.820 -0.481 0.000 2.588 199 A HA 0.837 5.159 4.320 0.002 0.000 0.290 199 A C -0.801 176.505 177.584 -0.463 0.000 1.136 199 A CA -0.440 51.317 52.037 -0.467 0.000 0.681 199 A CB 1.396 20.018 19.000 -0.629 0.000 1.282 199 A HN 1.701 nan 8.150 nan 0.000 0.421 200 I N -0.997 119.385 120.570 -0.314 0.000 2.474 200 I HA 0.662 4.833 4.170 0.002 0.000 0.287 200 I C -0.647 175.299 176.117 -0.285 0.000 1.048 200 I CA -0.472 60.690 61.300 -0.230 0.000 1.383 200 I CB 0.900 38.834 38.000 -0.110 0.000 1.412 200 I HN 0.465 nan 8.210 nan 0.000 0.531 201 L N 8.421 129.512 121.223 -0.219 0.000 2.295 201 L HA 0.507 4.848 4.340 0.002 0.000 0.281 201 L C -0.305 176.510 176.870 -0.092 0.000 1.018 201 L CA -0.501 54.225 54.840 -0.188 0.000 0.841 201 L CB 1.286 43.247 42.059 -0.163 0.000 1.218 201 L HN 0.624 nan 8.230 nan 0.000 0.424 202 V N 1.839 121.710 119.914 -0.073 0.000 2.427 202 V HA 0.711 4.832 4.120 0.002 0.000 0.286 202 V C 0.196 176.317 176.094 0.046 0.000 1.034 202 V CA -0.364 61.922 62.300 -0.024 0.000 0.893 202 V CB 1.373 33.168 31.823 -0.047 0.000 0.982 202 V HN 0.759 nan 8.190 nan 0.000 0.452 203 S N 4.866 120.591 115.700 0.042 0.000 2.508 203 S HA 0.803 5.274 4.470 0.002 0.000 0.284 203 S C -0.766 173.894 174.600 0.099 0.000 1.192 203 S CA -0.368 57.860 58.200 0.047 0.000 1.070 203 S CB 0.817 64.019 63.200 0.003 0.000 1.004 203 S HN 1.123 nan 8.310 nan 0.000 0.493 204 Y N 0.001 120.254 120.300 -0.079 0.000 2.597 204 Y HA 0.656 5.208 4.550 0.003 0.000 0.340 204 Y C -1.091 174.774 175.900 -0.058 0.000 1.097 204 Y CA -1.513 56.534 58.100 -0.089 0.000 1.037 204 Y CB 0.676 39.070 38.460 -0.110 0.000 1.305 204 Y HN 0.163 nan 8.280 nan 0.000 0.463 205 K N 3.394 123.750 120.400 -0.073 0.000 2.258 205 K HA 0.186 4.507 4.320 0.002 0.000 0.284 205 K C -0.252 176.301 176.600 -0.078 0.000 1.051 205 K CA -0.314 55.894 56.287 -0.132 0.000 0.923 205 K CB 0.670 33.151 32.500 -0.033 0.000 1.046 205 K HN 1.008 nan 8.250 nan 0.000 0.474 206 N N 1.139 119.727 118.700 -0.187 0.000 2.294 206 N HA 0.026 4.767 4.740 0.002 0.000 0.275 206 N C 0.935 176.451 175.510 0.011 0.000 1.291 206 N CA 0.210 53.240 53.050 -0.034 0.000 0.933 206 N CB -0.121 38.317 38.487 -0.082 0.000 1.096 206 N HN 0.336 nan 8.380 nan 0.000 0.525 207 A N -1.032 121.803 122.820 0.025 0.000 2.019 207 A HA -0.077 4.245 4.320 0.002 0.000 0.219 207 A C 1.662 179.247 177.584 0.002 0.000 1.164 207 A CA 1.507 53.555 52.037 0.018 0.000 0.644 207 A CB -0.841 18.170 19.000 0.017 0.000 0.805 207 A HN 0.640 nan 8.150 nan 0.000 0.449 208 S N -1.873 113.821 115.700 -0.011 0.000 2.557 208 S HA 0.403 4.874 4.470 0.002 0.000 0.223 208 S C 1.261 175.848 174.600 -0.022 0.000 0.969 208 S CA 0.587 58.778 58.200 -0.015 0.000 0.927 208 S CB 0.316 63.505 63.200 -0.018 0.000 0.806 208 S HN 1.557 nan 8.310 nan 0.000 0.489 209 G N 1.170 109.953 108.800 -0.028 0.000 2.159 209 G HA2 -0.242 3.719 3.960 0.002 0.000 0.256 209 G HA3 -0.242 3.719 3.960 0.002 0.000 0.256 209 G C 0.085 174.952 174.900 -0.055 0.000 0.977 209 G CA 0.043 45.124 45.100 -0.032 0.000 0.652 209 G HN 0.421 nan 8.290 nan 0.000 0.531 210 V N 1.608 121.475 119.914 -0.077 0.000 2.465 210 V HA 0.499 4.620 4.120 0.002 0.000 0.279 210 V C 1.014 177.008 176.094 -0.166 0.000 1.045 210 V CA 0.119 62.362 62.300 -0.096 0.000 0.938 210 V CB 1.538 33.310 31.823 -0.085 0.000 0.986 210 V HN 0.294 nan 8.190 nan 0.000 0.467 211 T N 5.884 120.348 114.554 -0.151 0.000 2.814 211 T HA 0.291 4.642 4.350 0.002 0.000 0.297 211 T C -0.071 174.472 174.700 -0.262 0.000 0.956 211 T CA -0.049 61.925 62.100 -0.210 0.000 1.123 211 T CB 0.203 68.998 68.868 -0.122 0.000 0.902 211 T HN 0.726 nan 8.240 nan 0.000 0.528 212 E N 2.096 122.009 120.200 -0.478 0.000 2.320 212 E HA 0.517 4.868 4.350 0.002 0.000 0.264 212 E C -0.561 175.859 176.600 -0.300 0.000 0.923 212 E CA -1.050 55.100 56.400 -0.418 0.000 0.796 212 E CB 2.076 31.441 29.700 -0.558 0.000 1.262 212 E HN 0.421 nan 8.360 nan 0.000 0.428 213 K N 1.369 121.729 120.400 -0.067 0.000 2.375 213 K HA 0.559 4.880 4.320 0.002 0.000 0.249 213 K C -0.664 175.988 176.600 0.087 0.000 0.942 213 K CA -1.002 55.311 56.287 0.044 0.000 0.806 213 K CB 1.873 34.368 32.500 -0.009 0.000 1.227 213 K HN 0.185 nan 8.250 nan 0.000 0.430 214 R N 1.562 122.098 120.500 0.060 0.000 2.725 214 R HA 0.455 4.796 4.340 0.002 0.000 0.277 214 R C -0.586 175.621 176.300 -0.156 0.000 0.987 214 R CA -0.939 55.129 56.100 -0.053 0.000 0.901 214 R CB 1.301 31.554 30.300 -0.078 0.000 1.207 214 R HN 0.543 nan 8.270 nan 0.000 0.463 215 I N 3.234 123.649 120.570 -0.257 0.000 2.519 215 I HA 0.295 4.467 4.170 0.002 0.000 0.287 215 I C 0.641 176.594 176.117 -0.275 0.000 1.047 215 I CA -0.352 60.707 61.300 -0.403 0.000 1.381 215 I CB 0.694 38.263 38.000 -0.717 0.000 1.417 215 I HN 0.421 nan 8.210 nan 0.000 0.540 216 I N 5.386 125.826 120.570 -0.216 0.000 2.362 216 I HA 0.232 4.403 4.170 0.002 0.000 0.289 216 I C -0.546 175.537 176.117 -0.057 0.000 0.994 216 I CA -0.119 61.156 61.300 -0.043 0.000 1.158 216 I CB 1.397 39.421 38.000 0.040 0.000 1.315 216 I HN 0.441 nan 8.210 nan 0.000 0.451 217 D N 8.616 129.055 120.400 0.066 0.000 2.584 217 D HA 0.246 4.887 4.640 0.002 0.000 0.238 217 D C -2.257 174.110 176.300 0.111 0.000 1.302 217 D CA -1.517 52.566 54.000 0.138 0.000 0.884 217 D CB 1.664 42.667 40.800 0.338 0.000 1.456 217 D HN 0.071 nan 8.370 nan 0.000 0.528 218 P HA -0.002 nan 4.420 nan 0.000 0.231 218 P C 1.032 178.163 177.300 -0.282 0.000 1.158 218 P CA 0.563 63.358 63.100 -0.508 0.000 0.763 218 P CB 0.406 31.310 31.700 -1.327 0.000 0.805 219 S N -1.279 114.433 115.700 0.020 0.000 2.453 219 S HA 0.057 4.529 4.470 0.002 0.000 0.231 219 S C 1.461 176.158 174.600 0.161 0.000 1.005 219 S CA 0.872 59.226 58.200 0.257 0.000 0.949 219 S CB -0.374 63.097 63.200 0.452 0.000 0.774 219 S HN 0.198 nan 8.310 nan 0.000 0.510 220 L N -1.770 119.548 121.223 0.158 0.000 2.730 220 L HA 0.403 4.744 4.340 0.002 0.000 0.236 220 L C -0.820 175.795 176.870 -0.426 0.000 1.061 220 L CA 0.324 55.122 54.840 -0.070 0.000 0.898 220 L CB 0.569 42.683 42.059 0.092 0.000 1.270 220 L HN 0.160 nan 8.230 nan 0.000 0.500 221 F N -0.806 119.218 119.950 0.122 0.000 2.577 221 F HA 0.246 4.774 4.527 0.002 0.000 0.344 221 F C 0.986 176.843 175.800 0.096 0.000 1.145 221 F CA -0.327 57.728 58.000 0.090 0.000 0.996 221 F CB 1.798 40.854 39.000 0.094 0.000 1.248 221 F HN -0.323 nan 8.300 nan 0.000 0.447 222 S N 0.907 116.715 115.700 0.180 0.000 2.496 222 S HA -0.065 4.406 4.470 0.002 0.000 0.224 222 S C 1.792 176.550 174.600 0.264 0.000 0.996 222 S CA 1.328 59.638 58.200 0.182 0.000 0.927 222 S CB 0.082 63.331 63.200 0.082 0.000 0.774 222 S HN 0.553 nan 8.310 nan 0.000 0.524 223 S N 0.145 115.930 115.700 0.143 0.000 2.446 223 S HA 0.474 4.945 4.470 0.002 0.000 0.225 223 S C 0.873 175.257 174.600 -0.361 0.000 1.016 223 S CA 0.525 58.720 58.200 -0.009 0.000 0.943 223 S CB 0.275 63.469 63.200 -0.009 0.000 0.786 223 S HN 0.830 nan 8.310 nan 0.000 0.508 224 G N 0.669 109.044 108.800 -0.709 0.000 2.327 224 G HA2 0.347 4.308 3.960 0.002 0.000 0.291 224 G HA3 0.347 4.308 3.960 0.002 0.000 0.291 224 G C -3.546 170.820 174.900 -0.890 0.000 1.290 224 G CA -1.084 43.043 45.100 -1.621 0.000 0.857 224 G HN -0.093 nan 8.290 nan 0.000 0.520 225 P HA 0.447 nan 4.420 nan 0.000 0.269 225 P C 0.060 177.166 177.300 -0.324 0.000 1.215 225 P CA -0.153 62.751 63.100 -0.327 0.000 0.780 225 P CB 1.257 32.782 31.700 -0.291 0.000 0.898 226 V N -1.697 118.024 119.914 -0.322 0.000 3.160 226 V HA 0.742 4.863 4.120 0.002 0.000 0.310 226 V C -0.066 175.873 176.094 -0.258 0.000 1.181 226 V CA -0.982 61.095 62.300 -0.370 0.000 1.047 226 V CB 1.261 32.634 31.823 -0.751 0.000 1.068 226 V HN 0.632 nan 8.190 nan 0.000 0.441 227 T N -0.728 113.712 114.554 -0.191 0.000 2.860 227 T HA 0.184 4.536 4.350 0.002 0.000 0.299 227 T C 0.811 175.466 174.700 -0.075 0.000 1.045 227 T CA 0.544 62.581 62.100 -0.103 0.000 1.071 227 T CB 0.774 69.608 68.868 -0.055 0.000 0.985 227 T HN 1.040 nan 8.240 nan 0.000 0.537 228 D N 1.244 121.615 120.400 -0.049 0.000 2.178 228 D HA -0.119 4.522 4.640 0.002 0.000 0.202 228 D C 1.739 178.106 176.300 0.112 0.000 0.974 228 D CA 1.298 55.316 54.000 0.030 0.000 0.841 228 D CB -1.305 39.450 40.800 -0.076 0.000 0.953 228 D HN 0.597 nan 8.370 nan 0.000 0.478 229 T N 0.640 115.215 114.554 0.036 0.000 2.652 229 T HA -0.119 4.232 4.350 0.002 0.000 0.267 229 T C 2.144 176.892 174.700 0.081 0.000 1.039 229 T CA 2.259 64.389 62.100 0.050 0.000 1.153 229 T CB -0.610 68.278 68.868 0.034 0.000 0.863 229 T HN 0.417 nan 8.240 nan 0.000 0.428 230 A N 0.275 123.128 122.820 0.055 0.000 1.933 230 A HA -0.106 4.215 4.320 0.002 0.000 0.218 230 A C 2.060 179.766 177.584 0.204 0.000 1.175 230 A CA 1.638 53.718 52.037 0.071 0.000 0.628 230 A CB -1.116 17.846 19.000 -0.063 0.000 0.814 230 A HN 0.719 nan 8.150 nan 0.000 0.444 231 W N 0.789 122.062 121.300 -0.045 0.000 2.379 231 W HA -0.139 4.522 4.660 0.001 0.000 0.307 231 W C 2.316 178.959 176.519 0.205 0.000 1.200 231 W CA 1.847 59.283 57.345 0.152 0.000 1.297 231 W CB -0.206 29.266 29.460 0.019 0.000 1.140 231 W HN 0.225 nan 8.180 nan 0.000 0.507 232 R N 0.118 120.671 120.500 0.088 0.000 2.096 232 R HA -0.210 4.131 4.340 0.002 0.000 0.235 232 R C 2.214 178.482 176.300 -0.054 0.000 1.127 232 R CA 1.516 57.541 56.100 -0.124 0.000 0.968 232 R CB -1.173 29.131 30.300 0.006 0.000 0.861 232 R HN 0.406 nan 8.270 nan 0.000 0.440 233 N N 1.033 119.757 118.700 0.040 0.000 2.166 233 N HA -0.154 4.587 4.740 0.002 0.000 0.186 233 N C 1.547 177.072 175.510 0.025 0.000 1.019 233 N CA 1.304 54.382 53.050 0.046 0.000 0.856 233 N CB 0.043 38.578 38.487 0.080 0.000 0.993 233 N HN 0.198 nan 8.380 nan 0.000 0.426 234 A N 0.048 122.906 122.820 0.064 0.000 2.121 234 A HA -0.043 4.278 4.320 0.002 0.000 0.218 234 A C 2.223 179.739 177.584 -0.114 0.000 1.154 234 A CA 0.638 52.670 52.037 -0.007 0.000 0.679 234 A CB -0.499 18.527 19.000 0.044 0.000 0.795 234 A HN 0.577 nan 8.150 nan 0.000 0.458 235 C N -0.762 118.457 119.300 -0.135 0.000 2.697 235 C HA 0.260 4.721 4.460 0.002 0.000 0.267 235 C C 1.180 176.119 174.990 -0.085 0.000 1.278 235 C CA 0.464 59.408 59.018 -0.123 0.000 1.708 235 C CB -1.227 26.431 27.740 -0.137 0.000 1.860 235 C HN 0.558 nan 8.230 nan 0.000 0.589 236 V N -0.798 119.074 119.914 -0.069 0.000 2.572 236 V HA 0.355 4.476 4.120 0.002 0.000 0.274 236 V C -0.352 175.706 176.094 -0.059 0.000 1.075 236 V CA -0.307 61.966 62.300 -0.045 0.000 1.237 236 V CB -0.561 31.260 31.823 -0.003 0.000 1.517 236 V HN 0.326 nan 8.190 nan 0.000 0.616 237 N N 2.582 121.222 118.700 -0.101 0.000 2.402 237 N HA 0.089 4.830 4.740 0.002 0.000 0.259 237 N C 1.417 176.873 175.510 -0.091 0.000 1.167 237 N CA 0.810 53.799 53.050 -0.101 0.000 0.949 237 N CB 1.677 40.078 38.487 -0.143 0.000 1.212 237 N HN 0.770 nan 8.380 nan 0.000 0.493 238 T N -0.699 113.817 114.554 -0.062 0.000 3.118 238 T HA -0.020 4.331 4.350 0.002 0.000 0.260 238 T C 1.532 176.197 174.700 -0.058 0.000 1.139 238 T CA 0.392 62.459 62.100 -0.054 0.000 1.085 238 T CB -0.042 68.805 68.868 -0.036 0.000 0.934 238 T HN 0.251 nan 8.240 nan 0.000 0.518 239 S N 0.464 116.125 115.700 -0.065 0.000 2.474 239 S HA -0.032 4.439 4.470 0.002 0.000 0.235 239 S C 1.857 176.410 174.600 -0.077 0.000 0.997 239 S CA 0.607 58.768 58.200 -0.065 0.000 0.949 239 S CB -0.558 62.603 63.200 -0.066 0.000 0.766 239 S HN 0.708 nan 8.310 nan 0.000 0.517 240 c N 0.803 119.346 118.600 -0.096 0.000 2.673 240 c HA 0.559 5.131 4.570 0.002 0.000 0.264 240 c C 1.580 175.612 174.090 -0.096 0.000 1.304 240 c CA 0.080 56.342 56.329 -0.111 0.000 1.727 240 c CB -1.173 41.244 42.510 -0.156 0.000 1.932 240 c HN 0.722 nan 8.230 nan 0.000 0.563 241 G N 0.324 109.076 108.800 -0.080 0.000 2.302 241 G HA2 0.185 4.147 3.960 0.002 0.000 0.276 241 G HA3 0.185 4.147 3.960 0.002 0.000 0.276 241 G C -0.517 174.345 174.900 -0.062 0.000 1.316 241 G CA -0.135 44.923 45.100 -0.070 0.000 0.988 241 G HN 0.593 nan 8.290 nan 0.000 0.479 242 S N -0.407 115.258 115.700 -0.058 0.000 2.562 242 S HA 0.752 5.223 4.470 0.002 0.000 0.281 242 S C 0.265 174.839 174.600 -0.042 0.000 1.333 242 S CA 1.028 59.200 58.200 -0.047 0.000 1.052 242 S CB 1.363 64.534 63.200 -0.049 0.000 0.884 242 S HN 2.441 nan 8.310 nan 0.000 0.506 243 A N 2.047 124.852 122.820 -0.024 0.000 2.566 243 A HA 0.798 5.119 4.320 0.002 0.000 0.297 243 A C -0.381 177.213 177.584 0.017 0.000 1.059 243 A CA -0.375 51.659 52.037 -0.005 0.000 0.691 243 A CB 1.237 20.221 19.000 -0.025 0.000 1.282 243 A HN 2.073 nan 8.150 nan 0.000 0.401 244 S N -0.158 115.570 115.700 0.047 0.000 2.567 244 S HA 0.687 5.158 4.470 0.002 0.000 0.270 244 S C -1.201 173.460 174.600 0.101 0.000 1.152 244 S CA -0.678 57.559 58.200 0.062 0.000 0.835 244 S CB 0.997 64.229 63.200 0.053 0.000 1.115 244 S HN 1.401 nan 8.310 nan 0.000 0.459 245 V N 2.304 122.284 119.914 0.110 0.000 2.509 245 V HA 0.487 4.608 4.120 0.002 0.000 0.284 245 V C 0.685 176.873 176.094 0.158 0.000 1.047 245 V CA -0.245 62.148 62.300 0.155 0.000 0.952 245 V CB 1.518 33.439 31.823 0.163 0.000 0.988 245 V HN 1.078 nan 8.190 nan 0.000 0.469 246 S N 1.862 117.677 115.700 0.191 0.000 2.506 246 S HA 0.221 4.693 4.470 0.002 0.000 0.219 246 S C 0.471 175.163 174.600 0.154 0.000 1.031 246 S CA 0.473 58.765 58.200 0.153 0.000 0.911 246 S CB 0.455 63.740 63.200 0.142 0.000 0.812 246 S HN 0.824 nan 8.310 nan 0.000 0.497 247 S N -0.060 115.784 115.700 0.240 0.000 2.595 247 S HA 0.601 5.073 4.470 0.002 0.000 0.270 247 S C -2.094 172.771 174.600 0.440 0.000 1.145 247 S CA -0.879 57.458 58.200 0.227 0.000 0.825 247 S CB 0.864 64.128 63.200 0.106 0.000 1.107 247 S HN 0.402 nan 8.310 nan 0.000 0.461 248 Y N 0.341 120.819 120.300 0.296 0.000 2.588 248 Y HA 0.910 5.462 4.550 0.002 0.000 0.343 248 Y C -0.946 175.144 175.900 0.317 0.000 1.065 248 Y CA -0.749 57.570 58.100 0.366 0.000 1.038 248 Y CB 1.198 39.834 38.460 0.293 0.000 1.297 248 Y HN 0.992 nan 8.280 nan 0.000 0.467 249 A N 2.749 125.933 122.820 0.606 0.000 2.455 249 A HA 0.598 4.919 4.320 0.002 0.000 0.300 249 A C -1.825 176.058 177.584 0.498 0.000 1.040 249 A CA -1.058 51.221 52.037 0.404 0.000 0.697 249 A CB 1.279 20.455 19.000 0.293 0.000 1.265 249 A HN 0.743 nan 8.150 nan 0.000 0.407 250 N N 1.457 120.386 118.700 0.381 0.000 2.456 250 N HA 0.660 5.401 4.740 0.002 0.000 0.288 250 N C -0.037 175.617 175.510 0.240 0.000 1.059 250 N CA 0.178 53.404 53.050 0.294 0.000 0.946 250 N CB 1.772 40.401 38.487 0.237 0.000 1.150 250 N HN 0.864 nan 8.380 nan 0.000 0.479 251 T N -2.451 112.230 114.554 0.211 0.000 2.887 251 T HA 0.764 5.115 4.350 0.002 0.000 0.292 251 T C -0.098 174.654 174.700 0.086 0.000 1.087 251 T CA -1.001 61.181 62.100 0.136 0.000 1.009 251 T CB 1.316 70.209 68.868 0.042 0.000 1.203 251 T HN 0.438 nan 8.240 nan 0.000 0.518 252 A N 0.404 123.256 122.820 0.054 0.000 2.555 252 A HA 0.495 4.816 4.320 0.002 0.000 0.233 252 A C 1.744 179.374 177.584 0.076 0.000 1.060 252 A CA 0.197 52.276 52.037 0.070 0.000 0.759 252 A CB -0.781 18.276 19.000 0.095 0.000 0.995 252 A HN 1.415 nan 8.150 nan 0.000 0.506 253 G N 1.349 110.202 108.800 0.088 0.000 2.450 253 G HA2 -0.293 3.669 3.960 0.002 0.000 0.220 253 G HA3 -0.293 3.669 3.960 0.002 0.000 0.220 253 G C 1.083 176.099 174.900 0.193 0.000 1.130 253 G CA 1.133 46.295 45.100 0.103 0.000 0.760 253 G HN 0.975 nan 8.290 nan 0.000 0.557 254 N N 0.470 119.298 118.700 0.214 0.000 2.515 254 N HA -0.028 4.713 4.740 0.002 0.000 0.185 254 N C 0.494 176.279 175.510 0.459 0.000 1.109 254 N CA 0.073 53.341 53.050 0.363 0.000 0.903 254 N CB -0.425 38.232 38.487 0.284 0.000 0.969 254 N HN 0.127 nan 8.380 nan 0.000 0.450 255 V N 2.320 122.348 119.914 0.189 0.000 2.479 255 V HA -0.058 4.063 4.120 0.002 0.000 0.281 255 V C 1.145 177.329 176.094 0.149 0.000 1.031 255 V CA -0.257 61.976 62.300 -0.112 0.000 1.038 255 V CB -0.062 31.477 31.823 -0.473 0.000 0.981 255 V HN 0.231 nan 8.190 nan 0.000 0.478 256 Y N 5.532 125.762 120.300 -0.117 0.000 2.243 256 Y HA 0.044 4.595 4.550 0.002 0.000 0.293 256 Y C 0.635 176.690 175.900 0.260 0.000 1.124 256 Y CA 0.677 58.709 58.100 -0.114 0.000 1.159 256 Y CB 0.489 38.843 38.460 -0.177 0.000 1.008 256 Y HN 0.587 nan 8.280 nan 0.000 0.527 257 Y N 0.871 121.178 120.300 0.011 0.000 2.479 257 Y HA 0.421 4.972 4.550 0.002 0.000 0.338 257 Y C -1.316 174.304 175.900 -0.468 0.000 1.055 257 Y CA -1.661 56.353 58.100 -0.143 0.000 1.023 257 Y CB 0.962 39.285 38.460 -0.229 0.000 1.287 257 Y HN -0.113 nan 8.280 nan 0.000 0.447 258 R N 4.377 123.724 120.500 -1.921 0.000 2.437 258 R HA 0.626 4.968 4.340 0.002 0.000 0.310 258 R C -0.762 174.654 176.300 -1.473 0.000 0.955 258 R CA -0.430 54.854 56.100 -1.361 0.000 0.851 258 R CB 1.304 30.871 30.300 -1.222 0.000 1.161 258 R HN 0.872 nan 8.270 nan 0.000 0.446 259 S N 3.673 118.899 115.700 -0.789 0.000 2.645 259 S HA 0.301 4.772 4.470 0.002 0.000 0.266 259 S C -1.880 172.486 174.600 -0.389 0.000 1.258 259 S CA -1.137 56.813 58.200 -0.415 0.000 0.990 259 S CB 1.366 64.518 63.200 -0.081 0.000 0.967 259 S HN 0.527 nan 8.310 nan 0.000 0.556 260 P HA 0.004 nan 4.420 nan 0.000 0.228 260 P C 1.006 178.131 177.300 -0.292 0.000 1.151 260 P CA 0.978 63.794 63.100 -0.473 0.000 0.770 260 P CB -0.110 31.390 31.700 -0.334 0.000 0.786 261 S N -1.879 113.698 115.700 -0.205 0.000 2.597 261 S HA 0.138 4.609 4.470 0.002 0.000 0.224 261 S C 0.905 175.398 174.600 -0.177 0.000 0.955 261 S CA -0.050 58.055 58.200 -0.158 0.000 0.933 261 S CB -1.198 61.936 63.200 -0.109 0.000 0.788 261 S HN -0.026 nan 8.310 nan 0.000 0.488 262 N N 0.574 119.144 118.700 -0.217 0.000 2.782 262 N HA -0.169 4.573 4.740 0.002 0.000 0.251 262 N C -0.833 174.484 175.510 -0.321 0.000 1.101 262 N CA 0.883 53.795 53.050 -0.230 0.000 0.764 262 N CB -1.952 36.415 38.487 -0.200 0.000 1.122 262 N HN 0.513 nan 8.380 nan 0.000 0.561 263 S N 0.310 115.864 115.700 -0.242 0.000 2.584 263 S HA 0.424 4.895 4.470 0.002 0.000 0.273 263 S C -0.401 174.124 174.600 -0.125 0.000 1.311 263 S CA -0.217 57.850 58.200 -0.221 0.000 1.034 263 S CB 0.663 63.794 63.200 -0.115 0.000 0.939 263 S HN 0.227 nan 8.310 nan 0.000 0.513 264 Y N 1.123 121.287 120.300 -0.228 0.000 2.409 264 Y HA 0.646 5.198 4.550 0.002 0.000 0.339 264 Y C -0.151 175.538 175.900 -0.351 0.000 1.033 264 Y CA -1.656 56.222 58.100 -0.369 0.000 1.094 264 Y CB 1.128 39.304 38.460 -0.473 0.000 1.210 264 Y HN 0.445 nan 8.280 nan 0.000 0.456 265 L N 3.349 124.455 121.223 -0.195 0.000 2.346 265 L HA 0.624 4.965 4.340 0.002 0.000 0.276 265 L C -1.871 174.854 176.870 -0.242 0.000 1.006 265 L CA -0.862 53.883 54.840 -0.159 0.000 0.817 265 L CB 0.984 43.059 42.059 0.028 0.000 1.272 265 L HN 0.452 nan 8.230 nan 0.000 0.421 266 Y N 2.066 122.368 120.300 0.004 0.000 2.567 266 Y HA 0.553 5.105 4.550 0.002 0.000 0.333 266 Y C -0.233 175.654 175.900 -0.022 0.000 1.106 266 Y CA -0.538 57.583 58.100 0.035 0.000 1.157 266 Y CB 1.651 40.127 38.460 0.026 0.000 1.277 266 Y HN 0.620 nan 8.280 nan 0.000 0.490 267 D N -0.205 120.268 120.400 0.122 0.000 2.968 267 D HA 0.212 4.854 4.640 0.002 0.000 0.301 267 D C -0.358 176.022 176.300 0.134 0.000 1.226 267 D CA -0.058 53.919 54.000 -0.037 0.000 0.746 267 D CB -0.418 39.879 40.800 -0.839 0.000 1.278 267 D HN 0.608 nan 8.370 nan 0.000 0.544 268 N N -0.098 118.696 118.700 0.157 0.000 2.289 268 N HA -0.072 4.669 4.740 0.002 0.000 0.184 268 N C 0.609 176.162 175.510 0.072 0.000 1.016 268 N CA 0.803 53.929 53.050 0.128 0.000 0.872 268 N CB 0.066 38.584 38.487 0.053 0.000 0.973 268 N HN 0.264 nan 8.380 nan 0.000 0.433 269 N N 0.085 118.817 118.700 0.053 0.000 2.214 269 N HA 0.214 4.956 4.740 0.002 0.000 0.214 269 N C -0.635 174.881 175.510 0.011 0.000 1.132 269 N CA -0.141 52.922 53.050 0.022 0.000 0.856 269 N CB 0.684 39.179 38.487 0.013 0.000 1.020 269 N HN -0.053 nan 8.380 nan 0.000 0.509 270 L N 0.296 121.536 121.223 0.027 0.000 3.976 270 L HA -0.271 4.070 4.340 0.002 0.000 0.418 270 L C 0.945 177.790 176.870 -0.042 0.000 1.177 270 L CA 0.305 55.152 54.840 0.012 0.000 0.968 270 L CB -1.239 40.833 42.059 0.022 0.000 1.933 270 L HN 0.339 nan 8.230 nan 0.000 0.976 271 I N -0.669 119.866 120.570 -0.058 0.000 2.179 271 I HA -0.258 3.913 4.170 0.002 0.000 0.242 271 I C 2.332 178.355 176.117 -0.156 0.000 1.088 271 I CA 1.971 63.219 61.300 -0.088 0.000 1.357 271 I CB -0.832 37.126 38.000 -0.070 0.000 1.051 271 I HN 0.625 nan 8.210 nan 0.000 0.409 272 N N 0.408 118.960 118.700 -0.247 0.000 2.135 272 N HA -0.143 4.598 4.740 0.002 0.000 0.186 272 N C 1.728 177.195 175.510 -0.072 0.000 1.027 272 N CA 1.903 54.776 53.050 -0.294 0.000 0.849 272 N CB 0.178 38.357 38.487 -0.514 0.000 1.002 272 N HN 0.271 nan 8.380 nan 0.000 0.425 273 T N 1.802 116.337 114.554 -0.032 0.000 2.635 273 T HA -0.117 4.234 4.350 0.002 0.000 0.267 273 T C 1.567 176.262 174.700 -0.008 0.000 1.040 273 T CA 1.318 63.477 62.100 0.098 0.000 1.156 273 T CB -0.349 68.609 68.868 0.149 0.000 0.863 273 T HN 0.310 nan 8.240 nan 0.000 0.430 274 N N 0.374 119.050 118.700 -0.039 0.000 2.188 274 N HA -0.063 4.678 4.740 0.002 0.000 0.184 274 N C 2.135 177.590 175.510 -0.092 0.000 1.018 274 N CA 0.736 53.750 53.050 -0.060 0.000 0.858 274 N CB -0.953 37.503 38.487 -0.051 0.000 0.989 274 N HN 0.417 nan 8.380 nan 0.000 0.426 275 c N 0.461 118.996 118.600 -0.108 0.000 2.432 275 c HA -0.016 4.555 4.570 0.002 0.000 0.277 275 c C 2.717 176.693 174.090 -0.191 0.000 1.249 275 c CA 0.538 56.787 56.329 -0.133 0.000 1.725 275 c CB -0.932 41.491 42.510 -0.144 0.000 2.028 275 c HN 0.199 nan 8.230 nan 0.000 0.477 276 V N 1.196 120.978 119.914 -0.219 0.000 2.295 276 V HA -0.201 3.921 4.120 0.002 0.000 0.246 276 V C 2.470 178.262 176.094 -0.503 0.000 1.049 276 V CA 2.215 64.254 62.300 -0.433 0.000 1.024 276 V CB -0.701 30.916 31.823 -0.344 0.000 0.648 276 V HN 0.591 nan 8.190 nan 0.000 0.447 277 L N -0.327 120.739 121.223 -0.262 0.000 2.079 277 L HA -0.190 4.152 4.340 0.002 0.000 0.210 277 L C 2.622 179.421 176.870 -0.120 0.000 1.081 277 L CA 1.960 56.702 54.840 -0.163 0.000 0.752 277 L CB -1.018 40.975 42.059 -0.111 0.000 0.896 277 L HN 0.364 nan 8.230 nan 0.000 0.433 278 T N -0.815 113.664 114.554 -0.126 0.000 2.746 278 T HA -0.207 4.144 4.350 0.002 0.000 0.267 278 T C 1.928 176.584 174.700 -0.074 0.000 1.039 278 T CA 1.395 63.444 62.100 -0.084 0.000 1.142 278 T CB -0.091 68.730 68.868 -0.078 0.000 0.866 278 T HN 0.070 nan 8.240 nan 0.000 0.444 279 K N 0.715 121.033 120.400 -0.137 0.000 2.097 279 K HA -0.011 4.310 4.320 0.002 0.000 0.206 279 K C 1.181 177.856 176.600 0.123 0.000 1.049 279 K CA 1.287 57.532 56.287 -0.071 0.000 0.933 279 K CB -0.372 32.022 32.500 -0.177 0.000 0.717 279 K HN 0.268 nan 8.250 nan 0.000 0.442 280 F N 0.143 120.051 119.950 -0.070 0.000 2.765 280 F HA 0.272 4.800 4.527 0.001 0.000 0.302 280 F C 2.107 177.818 175.800 -0.150 0.000 1.111 280 F CA -0.168 57.747 58.000 -0.141 0.000 1.359 280 F CB -0.912 38.067 39.000 -0.034 0.000 1.097 280 F HN 0.006 nan 8.300 nan 0.000 0.577 281 S N 0.431 116.171 115.700 0.067 0.000 2.387 281 S HA -0.149 4.323 4.470 0.002 0.000 0.230 281 S C 1.885 176.481 174.600 -0.007 0.000 1.035 281 S CA 1.316 59.526 58.200 0.016 0.000 1.014 281 S CB -0.160 63.036 63.200 -0.007 0.000 0.836 281 S HN 0.424 nan 8.310 nan 0.000 0.466 282 L N 0.926 122.131 121.223 -0.031 0.000 2.592 282 L HA 0.331 4.672 4.340 0.002 0.000 0.227 282 L C 0.069 176.885 176.870 -0.091 0.000 1.127 282 L CA -0.189 54.624 54.840 -0.045 0.000 0.884 282 L CB -0.109 41.928 42.059 -0.036 0.000 1.065 282 L HN 0.208 nan 8.230 nan 0.000 0.457 283 L N 0.034 121.143 121.223 -0.189 0.000 2.395 283 L HA 0.385 4.726 4.340 0.002 0.000 0.269 283 L C 0.322 177.092 176.870 -0.167 0.000 1.133 283 L CA -0.093 54.527 54.840 -0.366 0.000 0.812 283 L CB 1.270 42.702 42.059 -1.046 0.000 1.125 283 L HN 0.103 nan 8.230 nan 0.000 0.452 284 S N 0.661 116.346 115.700 -0.026 0.000 2.537 284 S HA 0.837 5.308 4.470 0.002 0.000 0.271 284 S C -0.325 174.378 174.600 0.173 0.000 1.148 284 S CA -0.082 58.196 58.200 0.130 0.000 0.868 284 S CB 1.811 65.052 63.200 0.067 0.000 1.115 284 S HN 1.363 nan 8.310 nan 0.000 0.461 285 G N 0.560 109.462 108.800 0.170 0.000 2.584 285 G HA2 -0.192 3.769 3.960 0.002 0.000 0.229 285 G HA3 -0.192 3.769 3.960 0.002 0.000 0.229 285 G C 0.433 175.385 174.900 0.088 0.000 1.320 285 G CA -0.190 44.969 45.100 0.098 0.000 0.891 285 G HN 1.733 nan 8.290 nan 0.000 0.573 286 c N 1.091 119.706 118.600 0.024 0.000 2.780 286 c HA 0.707 5.278 4.570 0.002 0.000 0.287 286 c C 1.084 175.177 174.090 0.006 0.000 1.288 286 c CA 0.572 56.877 56.329 -0.039 0.000 1.713 286 c CB -1.471 40.989 42.510 -0.083 0.000 1.955 286 c HN 0.731 nan 8.230 nan 0.000 0.613 287 S N 1.388 117.144 115.700 0.093 0.000 2.548 287 S HA 0.583 5.054 4.470 0.002 0.000 0.286 287 S C -2.758 171.958 174.600 0.193 0.000 1.098 287 S CA -0.463 57.803 58.200 0.110 0.000 0.930 287 S CB 1.965 65.196 63.200 0.051 0.000 1.070 287 S HN 0.134 nan 8.310 nan 0.000 0.480 288 P HA 0.323 nan 4.420 nan 0.000 0.275 288 P C -1.039 176.338 177.300 0.128 0.000 1.228 288 P CA -0.328 62.835 63.100 0.105 0.000 0.786 288 P CB 0.959 32.698 31.700 0.066 0.000 0.927 289 S N 2.012 117.754 115.700 0.069 0.000 2.677 289 S HA 0.567 5.039 4.470 0.002 0.000 0.283 289 S C -2.700 171.924 174.600 0.040 0.000 1.159 289 S CA -1.219 57.005 58.200 0.040 0.000 1.001 289 S CB 0.153 63.347 63.200 -0.009 0.000 1.032 289 S HN 0.183 nan 8.310 nan 0.000 0.487 290 P HA 0.413 nan 4.420 nan 0.000 0.270 290 P C -0.391 176.996 177.300 0.145 0.000 1.223 290 P CA -0.453 62.703 63.100 0.094 0.000 0.785 290 P CB 0.325 32.122 31.700 0.161 0.000 0.923 291 A N 2.714 125.635 122.820 0.168 0.000 2.386 291 A HA 0.396 4.717 4.320 0.002 0.000 0.246 291 A C -2.031 175.696 177.584 0.238 0.000 1.089 291 A CA -0.868 51.272 52.037 0.171 0.000 0.790 291 A CB -1.435 17.610 19.000 0.075 0.000 1.042 291 A HN 0.436 nan 8.150 nan 0.000 0.497 292 P HA 0.048 nan 4.420 nan 0.000 0.270 292 P C -0.439 177.047 177.300 0.311 0.000 1.223 292 P CA -0.308 62.947 63.100 0.257 0.000 0.785 292 P CB 0.341 32.192 31.700 0.253 0.000 0.923 293 D N 0.858 121.372 120.400 0.190 0.000 2.493 293 D HA 0.012 4.654 4.640 0.002 0.000 0.240 293 D C 0.529 176.877 176.300 0.079 0.000 1.142 293 D CA 0.364 54.425 54.000 0.101 0.000 0.872 293 D CB 0.598 41.413 40.800 0.026 0.000 1.173 293 D HN 0.130 nan 8.370 nan 0.000 0.467 294 V N 0.848 120.782 119.914 0.034 0.000 3.199 294 V HA 0.080 4.201 4.120 0.002 0.000 0.331 294 V C 1.618 177.666 176.094 -0.077 0.000 1.446 294 V CA 0.374 62.661 62.300 -0.021 0.000 1.120 294 V CB -0.193 31.622 31.823 -0.013 0.000 1.051 294 V HN 0.489 nan 8.190 nan 0.000 0.495 295 S N 1.717 117.341 115.700 -0.126 0.000 2.423 295 S HA -0.184 4.287 4.470 0.002 0.000 0.231 295 S C 2.029 176.553 174.600 -0.128 0.000 1.014 295 S CA 1.621 59.726 58.200 -0.158 0.000 0.965 295 S CB -0.644 62.403 63.200 -0.255 0.000 0.785 295 S HN 1.060 nan 8.310 nan 0.000 0.495 296 S N 0.612 116.243 115.700 -0.114 0.000 2.423 296 S HA 0.014 4.485 4.470 0.002 0.000 0.231 296 S C 0.975 175.502 174.600 -0.122 0.000 1.014 296 S CA 0.288 58.425 58.200 -0.105 0.000 0.965 296 S CB -1.446 61.705 63.200 -0.082 0.000 0.785 296 S HN 0.596 nan 8.310 nan 0.000 0.495 297 c N 3.212 121.726 118.600 -0.144 0.000 2.638 297 c HA 0.617 5.188 4.570 0.002 0.000 0.410 297 c C 1.592 175.510 174.090 -0.287 0.000 1.404 297 c CA -0.670 55.540 56.329 -0.197 0.000 1.651 297 c CB -1.014 41.373 42.510 -0.203 0.000 2.495 297 c HN 0.644 nan 8.230 nan 0.000 0.606 298 G N 1.853 110.492 108.800 -0.268 0.000 2.574 298 G HA2 0.735 4.696 3.960 0.002 0.000 0.248 298 G HA3 0.735 4.696 3.960 0.002 0.000 0.248 298 G C -0.771 173.810 174.900 -0.531 0.000 1.422 298 G CA -0.279 44.667 45.100 -0.257 0.000 1.051 298 G HN 0.552 nan 8.290 nan 0.000 0.560 299 F N 0.000 119.953 119.950 0.005 0.000 2.286 299 F HA 0.000 4.529 4.527 0.003 0.000 0.279 299 F CA 0.000 57.995 58.000 -0.008 0.000 1.383 299 F CB 0.000 39.002 39.000 0.004 0.000 1.145 299 F HN 0.000 nan 8.300 nan 0.000 0.574