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 3btx_1_A DATA FIRST_RESID 55 DATA SEQUENCE ASWRHIRAEG LDSSYTVLFG KAEADEIFQE LEKEVEYFTG ALARVQVFGK DATA SEQUENCE WHSVPRKQAT YGDAGLTYTF SGLTLSPKPW IPVLERIRDH VSGVTGQTFN DATA SEQUENCE FVLINRYKDG SDHIGEHRDD CRELAPGSPI ASVSFGASRD FVFRHKDSRG DATA SEQUENCE KSPSRRVAVV RLPLAHGSLL MMNHPTNTHW YHSLPVRKKV LAPRVNLTFR DATA SEQUENCE KILL 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 55 A HA 0.000 nan 4.320 nan 0.000 0.244 55 A C 0.000 177.494 177.584 -0.150 0.000 1.274 55 A CA 0.000 51.947 52.037 -0.150 0.000 0.836 55 A CB 0.000 18.843 19.000 -0.262 0.000 0.831 56 S N 0.613 116.141 115.700 -0.287 0.000 2.422 56 S HA 0.714 5.184 4.470 0.000 0.000 0.308 56 S C -0.996 173.397 174.600 -0.345 0.000 1.097 56 S CA -0.320 57.770 58.200 -0.184 0.000 1.099 56 S CB -0.017 63.113 63.200 -0.116 0.000 0.976 56 S HN 0.690 nan 8.310 nan 0.000 0.471 57 W N 2.242 123.439 121.300 -0.172 0.000 2.551 57 W HA 0.526 5.186 4.660 0.000 0.000 0.330 57 W C 0.641 176.959 176.519 -0.334 0.000 1.063 57 W CA -1.039 56.123 57.345 -0.304 0.000 1.222 57 W CB 1.240 30.401 29.460 -0.497 0.000 1.349 57 W HN 0.593 nan 8.180 nan 0.000 0.536 58 R N 3.392 123.904 120.500 0.020 0.000 2.196 58 R HA 0.167 4.507 4.340 0.000 0.000 0.340 58 R C -0.534 175.756 176.300 -0.016 0.000 1.043 58 R CA -0.412 55.706 56.100 0.031 0.000 0.883 58 R CB 0.167 30.547 30.300 0.132 0.000 1.078 58 R HN 0.532 nan 8.270 nan 0.000 0.462 59 H N 5.656 124.805 119.070 0.132 0.000 2.620 59 H HA 0.170 4.726 4.556 0.000 0.000 0.313 59 H C 0.117 175.457 175.328 0.020 0.000 1.075 59 H CA -0.300 55.788 56.048 0.066 0.000 1.397 59 H CB 1.159 30.934 29.762 0.021 0.000 1.446 59 H HN 0.385 nan 8.280 nan 0.000 0.493 60 I N 4.774 125.405 120.570 0.100 0.000 2.307 60 I HA 0.275 4.445 4.170 0.000 0.000 0.287 60 I C 0.515 176.565 176.117 -0.112 0.000 1.054 60 I CA -0.185 61.106 61.300 -0.016 0.000 1.218 60 I CB -0.047 37.933 38.000 -0.034 0.000 1.398 60 I HN 0.361 nan 8.210 nan 0.000 0.475 61 R N 3.875 124.315 120.500 -0.099 0.000 2.599 61 R HA 0.914 5.254 4.340 0.000 0.000 0.295 61 R C -0.588 175.631 176.300 -0.136 0.000 0.963 61 R CA -0.494 55.528 56.100 -0.130 0.000 0.883 61 R CB 2.883 33.140 30.300 -0.073 0.000 1.171 61 R HN 0.765 nan 8.270 nan 0.000 0.450 62 A N 1.318 124.048 122.820 -0.151 0.000 2.524 62 A HA 0.307 4.627 4.320 0.000 0.000 0.303 62 A C -1.397 176.224 177.584 0.063 0.000 1.195 62 A CA -0.784 51.234 52.037 -0.031 0.000 0.651 62 A CB 0.923 19.913 19.000 -0.016 0.000 1.323 62 A HN 0.696 nan 8.150 nan 0.000 0.479 63 E N 0.087 120.395 120.200 0.180 0.000 2.341 63 E HA 0.370 4.720 4.350 0.000 0.000 0.256 63 E C 1.149 177.927 176.600 0.296 0.000 1.125 63 E CA 1.267 57.744 56.400 0.128 0.000 0.939 63 E CB -0.265 29.433 29.700 -0.003 0.000 0.991 63 E HN 1.908 nan 8.360 nan 0.000 0.458 64 G N 3.986 112.840 108.800 0.090 0.000 2.162 64 G HA2 -0.296 3.664 3.960 0.000 0.000 0.260 64 G HA3 -0.296 3.664 3.960 0.000 0.000 0.260 64 G C 0.036 175.086 174.900 0.250 0.000 0.976 64 G CA 0.210 45.345 45.100 0.058 0.000 0.655 64 G HN 0.529 nan 8.290 nan 0.000 0.533 65 L N 1.010 122.249 121.223 0.027 0.000 2.287 65 L HA 0.638 4.978 4.340 0.000 0.000 0.287 65 L C -1.233 175.448 176.870 -0.314 0.000 1.022 65 L CA -0.680 53.868 54.840 -0.486 0.000 0.814 65 L CB 1.506 42.852 42.059 -1.188 0.000 1.217 65 L HN 0.096 nan 8.230 nan 0.000 0.420 66 D N 3.250 123.492 120.400 -0.264 0.000 2.358 66 D HA 0.402 5.042 4.640 0.000 0.000 0.253 66 D C -1.425 174.795 176.300 -0.132 0.000 1.288 66 D CA 0.025 53.929 54.000 -0.160 0.000 0.950 66 D CB 1.612 42.359 40.800 -0.088 0.000 1.197 66 D HN 0.382 nan 8.370 nan 0.000 0.550 67 S N 0.757 116.385 115.700 -0.120 0.000 2.595 67 S HA 0.830 5.300 4.470 0.000 0.000 0.281 67 S C -1.042 173.595 174.600 0.062 0.000 1.117 67 S CA -0.734 57.450 58.200 -0.027 0.000 0.873 67 S CB 1.815 64.999 63.200 -0.026 0.000 1.108 67 S HN 0.449 nan 8.310 nan 0.000 0.477 68 S N 1.032 116.793 115.700 0.102 0.000 2.541 68 S HA 0.718 5.188 4.470 0.000 0.000 0.280 68 S C -1.673 173.153 174.600 0.376 0.000 1.112 68 S CA -0.735 57.570 58.200 0.174 0.000 0.925 68 S CB 1.342 64.528 63.200 -0.024 0.000 1.067 68 S HN 0.691 nan 8.310 nan 0.000 0.479 69 Y N 1.016 121.455 120.300 0.232 0.000 2.409 69 Y HA 0.730 5.280 4.550 0.000 0.000 0.343 69 Y C -0.325 175.574 175.900 -0.002 0.000 0.973 69 Y CA -0.058 58.114 58.100 0.120 0.000 1.064 69 Y CB 2.207 40.682 38.460 0.024 0.000 1.207 69 Y HN 0.974 nan 8.280 nan 0.000 0.452 70 T N 4.565 118.641 114.554 -0.795 0.000 2.853 70 T HA 0.538 4.888 4.350 0.000 0.000 0.311 70 T C -2.001 172.147 174.700 -0.921 0.000 1.307 70 T CA -0.566 60.999 62.100 -0.892 0.000 1.019 70 T CB 1.036 69.136 68.868 -1.280 0.000 1.264 70 T HN 0.401 nan 8.240 nan 0.000 0.497 71 V N 5.459 124.978 119.914 -0.659 0.000 2.350 71 V HA 0.374 4.494 4.120 0.000 0.000 0.276 71 V C 1.081 176.888 176.094 -0.479 0.000 1.028 71 V CA -0.288 61.713 62.300 -0.498 0.000 0.860 71 V CB 1.096 32.737 31.823 -0.302 0.000 0.990 71 V HN 0.827 nan 8.190 nan 0.000 0.453 72 L N 4.043 124.932 121.223 -0.556 0.000 2.202 72 L HA 0.260 4.600 4.340 0.000 0.000 0.205 72 L C -0.001 176.399 176.870 -0.784 0.000 1.083 72 L CA 1.234 55.618 54.840 -0.760 0.000 0.790 72 L CB 0.008 41.383 42.059 -1.141 0.000 0.942 72 L HN 0.417 nan 8.230 nan 0.000 0.452 73 F N -0.571 119.288 119.950 -0.152 0.000 2.551 73 F HA 0.584 5.111 4.527 0.000 0.000 0.316 73 F C 0.843 176.570 175.800 -0.121 0.000 1.089 73 F CA -1.253 56.673 58.000 -0.125 0.000 0.915 73 F CB 0.911 39.862 39.000 -0.083 0.000 1.186 73 F HN -0.227 nan 8.300 nan 0.000 0.456 74 G N 1.140 110.001 108.800 0.103 0.000 2.653 74 G HA2 0.173 4.133 3.960 0.000 0.000 0.265 74 G HA3 0.173 4.133 3.960 0.000 0.000 0.265 74 G C 0.823 175.755 174.900 0.054 0.000 1.237 74 G CA -0.412 44.716 45.100 0.047 0.000 0.946 74 G HN 0.794 nan 8.290 nan 0.000 0.522 75 K N -0.395 120.042 120.400 0.062 0.000 2.032 75 K HA -0.093 4.227 4.320 0.000 0.000 0.209 75 K C 2.675 179.342 176.600 0.111 0.000 1.048 75 K CA 1.905 58.261 56.287 0.115 0.000 0.927 75 K CB -0.416 32.154 32.500 0.116 0.000 0.712 75 K HN 0.433 nan 8.250 nan 0.000 0.441 76 A N 1.073 123.933 122.820 0.067 0.000 1.883 76 A HA -0.248 4.072 4.320 0.000 0.000 0.217 76 A C 2.106 179.704 177.584 0.024 0.000 1.186 76 A CA 2.001 54.068 52.037 0.048 0.000 0.624 76 A CB -0.706 18.310 19.000 0.027 0.000 0.822 76 A HN 0.637 nan 8.150 nan 0.000 0.444 77 E N -0.399 119.801 120.200 0.000 0.000 2.072 77 E HA -0.055 4.295 4.350 0.000 0.000 0.191 77 E C 2.106 178.619 176.600 -0.144 0.000 0.985 77 E CA 0.880 57.231 56.400 -0.080 0.000 0.801 77 E CB -0.238 29.419 29.700 -0.072 0.000 0.750 77 E HN 0.531 nan 8.360 nan 0.000 0.452 78 A N 1.141 123.924 122.820 -0.061 0.000 1.930 78 A HA -0.193 4.127 4.320 0.000 0.000 0.217 78 A C 1.742 179.403 177.584 0.128 0.000 1.175 78 A CA 1.715 53.717 52.037 -0.058 0.000 0.627 78 A CB -0.419 18.292 19.000 -0.482 0.000 0.815 78 A HN 0.253 nan 8.150 nan 0.000 0.443 79 D N -0.076 120.478 120.400 0.256 0.000 2.097 79 D HA -0.134 4.506 4.640 0.000 0.000 0.195 79 D C 1.950 178.343 176.300 0.155 0.000 0.989 79 D CA 1.514 55.691 54.000 0.295 0.000 0.827 79 D CB -0.404 40.514 40.800 0.197 0.000 0.966 79 D HN 0.640 nan 8.370 nan 0.000 0.456 80 E N 0.145 120.360 120.200 0.025 0.000 2.058 80 E HA -0.139 4.211 4.350 0.000 0.000 0.194 80 E C 2.381 178.899 176.600 -0.137 0.000 0.997 80 E CA 0.572 56.940 56.400 -0.053 0.000 0.801 80 E CB -0.086 29.560 29.700 -0.089 0.000 0.746 80 E HN 0.308 nan 8.360 nan 0.000 0.450 81 I N 0.491 120.906 120.570 -0.259 0.000 2.179 81 I HA -0.265 3.905 4.170 0.000 0.000 0.242 81 I C 2.328 178.180 176.117 -0.443 0.000 1.088 81 I CA 0.962 61.976 61.300 -0.477 0.000 1.357 81 I CB -0.260 37.221 38.000 -0.864 0.000 1.051 81 I HN 0.078 nan 8.210 nan 0.000 0.409 82 F N 1.701 121.398 119.950 -0.421 0.000 2.095 82 F HA -0.285 4.242 4.527 0.000 0.000 0.298 82 F C 2.661 178.396 175.800 -0.108 0.000 1.104 82 F CA 1.731 59.622 58.000 -0.183 0.000 1.232 82 F CB -0.326 38.742 39.000 0.114 0.000 0.987 82 F HN 0.038 nan 8.300 nan 0.000 0.475 83 Q N 0.419 120.170 119.800 -0.082 0.000 2.124 83 Q HA -0.240 4.100 4.340 0.000 0.000 0.202 83 Q C 2.280 178.148 176.000 -0.220 0.000 0.977 83 Q CA 1.863 57.565 55.803 -0.169 0.000 0.850 83 Q CB -0.649 28.078 28.738 -0.019 0.000 0.901 83 Q HN 0.647 nan 8.270 nan 0.000 0.429 84 E N 0.286 120.365 120.200 -0.203 0.000 2.072 84 E HA -0.123 4.227 4.350 0.000 0.000 0.191 84 E C 2.140 178.603 176.600 -0.229 0.000 0.985 84 E CA 0.419 56.702 56.400 -0.195 0.000 0.801 84 E CB 0.028 29.618 29.700 -0.184 0.000 0.750 84 E HN 0.254 nan 8.360 nan 0.000 0.452 85 L N 1.002 122.052 121.223 -0.290 0.000 2.042 85 L HA -0.205 4.135 4.340 0.000 0.000 0.210 85 L C 2.552 179.269 176.870 -0.255 0.000 1.076 85 L CA 1.095 55.770 54.840 -0.276 0.000 0.749 85 L CB -0.381 41.517 42.059 -0.267 0.000 0.893 85 L HN 0.135 nan 8.230 nan 0.000 0.432 86 E N 0.124 120.106 120.200 -0.363 0.000 2.110 86 E HA -0.245 4.105 4.350 0.000 0.000 0.193 86 E C 2.089 178.593 176.600 -0.161 0.000 0.988 86 E CA 1.062 57.286 56.400 -0.293 0.000 0.804 86 E CB -0.074 29.352 29.700 -0.457 0.000 0.745 86 E HN 0.420 nan 8.360 nan 0.000 0.458 87 K N 0.405 120.706 120.400 -0.164 0.000 2.062 87 K HA -0.117 4.203 4.320 0.000 0.000 0.205 87 K C 1.684 178.223 176.600 -0.101 0.000 1.051 87 K CA 1.013 57.233 56.287 -0.112 0.000 0.941 87 K CB 0.329 32.765 32.500 -0.106 0.000 0.719 87 K HN -0.082 nan 8.250 nan 0.000 0.440 88 E N 0.085 120.207 120.200 -0.131 0.000 2.290 88 E HA 0.041 4.391 4.350 0.000 0.000 0.197 88 E C 0.228 176.736 176.600 -0.153 0.000 0.948 88 E CA 0.098 56.420 56.400 -0.130 0.000 0.895 88 E CB 0.307 29.920 29.700 -0.144 0.000 0.865 88 E HN -0.012 nan 8.360 nan 0.000 0.486 89 V N 3.167 122.953 119.914 -0.214 0.000 2.585 89 V HA -0.027 4.093 4.120 0.000 0.000 0.296 89 V C 0.364 176.268 176.094 -0.316 0.000 1.035 89 V CA 0.435 62.539 62.300 -0.327 0.000 1.084 89 V CB 0.391 31.919 31.823 -0.492 0.000 0.953 89 V HN 0.044 nan 8.190 nan 0.000 0.483 90 E N 4.200 124.238 120.200 -0.271 0.000 2.109 90 E HA 0.398 4.748 4.350 0.000 0.000 0.278 90 E C -1.401 174.910 176.600 -0.481 0.000 0.954 90 E CA -0.405 55.832 56.400 -0.272 0.000 0.779 90 E CB 1.180 30.761 29.700 -0.198 0.000 1.093 90 E HN 0.610 nan 8.360 nan 0.000 0.401 91 Y N 1.538 121.735 120.300 -0.173 0.000 2.352 91 Y HA 0.253 4.803 4.550 0.000 0.000 0.326 91 Y C 0.325 176.101 175.900 -0.206 0.000 1.166 91 Y CA -0.802 57.183 58.100 -0.193 0.000 1.182 91 Y CB 0.613 39.032 38.460 -0.068 0.000 1.216 91 Y HN 0.432 nan 8.280 nan 0.000 0.474 92 F N 0.959 120.992 119.950 0.138 0.000 2.553 92 F HA 0.285 4.812 4.527 0.000 0.000 0.356 92 F C 0.864 176.712 175.800 0.079 0.000 1.142 92 F CA -0.178 57.868 58.000 0.075 0.000 1.322 92 F CB 0.427 39.468 39.000 0.068 0.000 1.126 92 F HN 0.451 nan 8.300 nan 0.000 0.599 93 T N -1.114 113.598 114.554 0.263 0.000 2.865 93 T HA 0.738 5.088 4.350 0.000 0.000 0.294 93 T C 0.309 175.076 174.700 0.110 0.000 1.119 93 T CA -0.431 61.758 62.100 0.148 0.000 1.007 93 T CB 1.338 70.264 68.868 0.096 0.000 1.225 93 T HN 1.223 nan 8.240 nan 0.000 0.515 94 G N 1.272 110.113 108.800 0.068 0.000 2.596 94 G HA2 -0.125 3.835 3.960 0.000 0.000 0.304 94 G HA3 -0.125 3.835 3.960 0.000 0.000 0.304 94 G C 1.334 176.246 174.900 0.020 0.000 1.189 94 G CA 1.307 46.428 45.100 0.035 0.000 0.986 94 G HN 1.886 nan 8.290 nan 0.000 0.548 95 A N -0.539 122.277 122.820 -0.006 0.000 2.019 95 A HA 0.299 4.619 4.320 0.000 0.000 0.219 95 A C 2.360 179.921 177.584 -0.039 0.000 1.164 95 A CA 2.037 54.050 52.037 -0.041 0.000 0.644 95 A CB -0.320 18.641 19.000 -0.065 0.000 0.805 95 A HN 0.956 nan 8.150 nan 0.000 0.449 96 L N -1.331 119.878 121.223 -0.023 0.000 2.653 96 L HA 0.221 4.561 4.340 0.000 0.000 0.232 96 L C 1.457 178.308 176.870 -0.032 0.000 1.169 96 L CA 0.410 55.189 54.840 -0.102 0.000 0.951 96 L CB 0.062 42.024 42.059 -0.162 0.000 1.181 96 L HN 0.381 nan 8.230 nan 0.000 0.460 97 A N -0.156 122.688 122.820 0.041 0.000 2.624 97 A HA 0.357 4.677 4.320 0.000 0.000 0.287 97 A C 0.453 178.088 177.584 0.085 0.000 1.087 97 A CA -0.355 51.734 52.037 0.088 0.000 0.964 97 A CB 0.287 19.355 19.000 0.113 0.000 1.231 97 A HN 0.201 nan 8.150 nan 0.000 0.551 98 R N 0.044 120.591 120.500 0.080 0.000 2.534 98 R HA 0.587 4.927 4.340 0.000 0.000 0.301 98 R C -0.812 175.612 176.300 0.206 0.000 0.961 98 R CA -0.469 55.728 56.100 0.162 0.000 0.871 98 R CB 2.427 32.829 30.300 0.169 0.000 1.170 98 R HN 0.246 nan 8.270 nan 0.000 0.446 99 V N -0.703 119.327 119.914 0.193 0.000 2.960 99 V HA 0.514 4.634 4.120 0.000 0.000 0.315 99 V C -0.774 175.221 176.094 -0.165 0.000 1.087 99 V CA -1.019 61.285 62.300 0.007 0.000 0.982 99 V CB 1.983 33.769 31.823 -0.062 0.000 1.039 99 V HN 0.756 nan 8.190 nan 0.000 0.437 100 Q N 1.419 120.847 119.800 -0.620 0.000 2.348 100 Q HA 0.734 5.074 4.340 0.000 0.000 0.265 100 Q C -1.909 173.839 176.000 -0.420 0.000 0.998 100 Q CA -0.492 54.730 55.803 -0.968 0.000 0.831 100 Q CB 2.013 29.654 28.738 -1.829 0.000 1.251 100 Q HN 0.825 nan 8.270 nan 0.000 0.456 101 V N 4.743 124.549 119.914 -0.179 0.000 2.686 101 V HA 0.368 4.488 4.120 0.000 0.000 0.306 101 V C -0.337 175.837 176.094 0.133 0.000 1.065 101 V CA -0.640 61.659 62.300 -0.002 0.000 0.894 101 V CB 1.417 33.315 31.823 0.125 0.000 1.004 101 V HN 0.983 nan 8.190 nan 0.000 0.424 102 F N 3.567 123.479 119.950 -0.062 0.000 3.100 102 F HA -0.212 4.315 4.527 0.000 0.000 0.283 102 F C 1.613 177.384 175.800 -0.048 0.000 0.900 102 F CA 1.771 59.749 58.000 -0.037 0.000 1.010 102 F CB -0.974 38.025 39.000 -0.003 0.000 1.029 102 F HN 1.123 nan 8.300 nan 0.000 0.637 103 G N -0.105 108.680 108.800 -0.025 0.000 2.179 103 G HA2 -0.343 3.617 3.960 0.000 0.000 0.260 103 G HA3 -0.343 3.617 3.960 0.000 0.000 0.260 103 G C 0.184 175.049 174.900 -0.059 0.000 0.977 103 G CA 0.364 45.435 45.100 -0.048 0.000 0.641 103 G HN 0.633 nan 8.290 nan 0.000 0.533 104 K N -0.496 119.855 120.400 -0.083 0.000 2.371 104 K HA 0.557 4.877 4.320 0.000 0.000 0.251 104 K C -0.795 175.626 176.600 -0.298 0.000 0.934 104 K CA -1.217 55.001 56.287 -0.115 0.000 0.798 104 K CB 1.150 33.618 32.500 -0.054 0.000 1.204 104 K HN 0.074 nan 8.250 nan 0.000 0.427 105 W N 3.158 124.322 121.300 -0.226 0.000 2.365 105 W HA 0.312 4.972 4.660 0.000 0.000 0.316 105 W C 0.244 176.516 176.519 -0.412 0.000 1.164 105 W CA -0.129 57.098 57.345 -0.197 0.000 1.204 105 W CB 0.865 30.256 29.460 -0.115 0.000 1.213 105 W HN 0.368 nan 8.180 nan 0.000 0.539 106 H N 0.831 120.033 119.070 0.219 0.000 2.851 106 H HA 0.282 4.838 4.556 0.000 0.000 0.372 106 H C -0.710 174.698 175.328 0.132 0.000 1.158 106 H CA -0.957 55.175 56.048 0.141 0.000 1.159 106 H CB 2.014 31.831 29.762 0.091 0.000 1.757 106 H HN 0.148 nan 8.280 nan 0.000 0.546 107 S N 1.790 117.621 115.700 0.219 0.000 2.528 107 S HA 0.112 4.582 4.470 0.000 0.000 0.277 107 S C 0.854 175.532 174.600 0.130 0.000 1.297 107 S CA -0.781 57.508 58.200 0.147 0.000 1.052 107 S CB 0.531 63.792 63.200 0.103 0.000 0.917 107 S HN 0.441 nan 8.310 nan 0.000 0.492 108 V N 2.359 122.335 119.914 0.103 0.000 2.673 108 V HA 0.266 4.386 4.120 0.000 0.000 0.303 108 V C -2.037 174.058 176.094 0.000 0.000 1.046 108 V CA -1.392 60.947 62.300 0.064 0.000 1.126 108 V CB -0.188 31.692 31.823 0.096 0.000 0.934 108 V HN 0.688 nan 8.190 nan 0.000 0.487 109 P HA 0.307 nan 4.420 nan 0.000 0.218 109 P C -0.234 176.984 177.300 -0.136 0.000 1.793 109 P CA -0.072 62.939 63.100 -0.148 0.000 0.941 109 P CB -0.416 31.034 31.700 -0.417 0.000 1.919 110 R N -1.265 119.172 120.500 -0.106 0.000 3.067 110 R HA 0.433 4.773 4.340 0.000 0.000 0.276 110 R C -1.541 174.657 176.300 -0.171 0.000 0.940 110 R CA -1.097 54.889 56.100 -0.191 0.000 0.816 110 R CB 0.401 30.473 30.300 -0.379 0.000 1.501 110 R HN -0.210 nan 8.270 nan 0.000 0.478 111 K N 0.569 120.803 120.400 -0.277 0.000 2.318 111 K HA 0.405 4.725 4.320 0.000 0.000 0.249 111 K C -1.085 175.481 176.600 -0.056 0.000 0.942 111 K CA -0.805 55.347 56.287 -0.225 0.000 0.808 111 K CB 2.425 34.576 32.500 -0.582 0.000 1.189 111 K HN 0.413 nan 8.250 nan 0.000 0.428 112 Q N 0.637 120.590 119.800 0.255 0.000 2.394 112 Q HA 0.716 5.056 4.340 0.000 0.000 0.273 112 Q C -1.469 174.833 176.000 0.502 0.000 1.089 112 Q CA -1.060 54.979 55.803 0.393 0.000 0.812 112 Q CB 2.519 31.481 28.738 0.373 0.000 1.353 112 Q HN 0.672 nan 8.270 nan 0.000 0.438 113 A N 0.936 123.925 122.820 0.281 0.000 2.515 113 A HA 0.832 5.152 4.320 0.000 0.000 0.298 113 A C -0.888 176.695 177.584 -0.001 0.000 1.059 113 A CA -0.674 51.313 52.037 -0.083 0.000 0.698 113 A CB 1.812 20.577 19.000 -0.391 0.000 1.289 113 A HN 0.646 nan 8.150 nan 0.000 0.404 114 T N -0.791 113.712 114.554 -0.085 0.000 2.848 114 T HA 0.758 5.108 4.350 0.000 0.000 0.285 114 T C -1.018 173.344 174.700 -0.563 0.000 0.995 114 T CA -0.385 61.564 62.100 -0.251 0.000 0.970 114 T CB 0.712 69.593 68.868 0.022 0.000 0.976 114 T HN 0.475 nan 8.240 nan 0.000 0.441 115 Y N 0.803 120.636 120.300 -0.777 0.000 2.570 115 Y HA 0.807 5.357 4.550 0.000 0.000 0.345 115 Y C 0.819 176.023 175.900 -1.161 0.000 1.014 115 Y CA -0.363 57.231 58.100 -0.844 0.000 1.063 115 Y CB 2.892 40.851 38.460 -0.834 0.000 1.272 115 Y HN 1.326 nan 8.280 nan 0.000 0.477 116 G N 0.667 108.852 108.800 -1.024 0.000 2.343 116 G HA2 0.136 4.096 3.960 0.000 0.000 0.289 116 G HA3 0.136 4.096 3.960 0.000 0.000 0.289 116 G C -2.073 172.674 174.900 -0.255 0.000 1.295 116 G CA -1.179 43.438 45.100 -0.807 0.000 0.869 116 G HN 0.365 nan 8.290 nan 0.000 0.522 117 D N 0.613 121.178 120.400 0.275 0.000 2.378 117 D HA 0.499 5.139 4.640 0.000 0.000 0.238 117 D C 1.072 177.477 176.300 0.175 0.000 1.180 117 D CA 0.991 55.178 54.000 0.313 0.000 0.895 117 D CB 1.073 42.084 40.800 0.352 0.000 1.192 117 D HN 0.796 nan 8.370 nan 0.000 0.438 118 A N 0.371 123.280 122.820 0.149 0.000 2.462 118 A HA 0.490 4.810 4.320 0.000 0.000 0.243 118 A C 1.460 179.105 177.584 0.102 0.000 1.076 118 A CA 0.505 52.603 52.037 0.102 0.000 0.773 118 A CB -0.016 19.037 19.000 0.088 0.000 1.010 118 A HN 0.828 nan 8.150 nan 0.000 0.493 119 G N 0.643 109.493 108.800 0.084 0.000 2.284 119 G HA2 -0.207 3.753 3.960 0.000 0.000 0.230 119 G HA3 -0.207 3.753 3.960 0.000 0.000 0.230 119 G C 0.260 175.210 174.900 0.083 0.000 1.021 119 G CA 0.203 45.348 45.100 0.075 0.000 0.619 119 G HN 0.872 nan 8.290 nan 0.000 0.510 120 L N 1.972 123.262 121.223 0.113 0.000 2.467 120 L HA 0.569 4.909 4.340 0.000 0.000 0.270 120 L C 1.145 178.088 176.870 0.122 0.000 1.205 120 L CA 0.551 55.461 54.840 0.117 0.000 0.828 120 L CB 0.806 42.967 42.059 0.169 0.000 1.101 120 L HN 0.490 nan 8.230 nan 0.000 0.479 121 T N -1.671 112.936 114.554 0.088 0.000 2.901 121 T HA 0.517 4.867 4.350 0.000 0.000 0.293 121 T C -1.260 173.507 174.700 0.112 0.000 1.084 121 T CA -0.740 61.427 62.100 0.112 0.000 1.008 121 T CB 1.801 70.708 68.868 0.064 0.000 1.170 121 T HN 0.401 nan 8.240 nan 0.000 0.509 122 Y N 0.559 120.867 120.300 0.012 0.000 2.329 122 Y HA 0.564 5.114 4.550 0.000 0.000 0.328 122 Y C -0.949 175.010 175.900 0.100 0.000 0.992 122 Y CA -0.401 57.703 58.100 0.008 0.000 1.151 122 Y CB 1.920 40.444 38.460 0.107 0.000 1.150 122 Y HN 0.954 nan 8.280 nan 0.000 0.450 123 T N 7.786 122.210 114.554 -0.216 0.000 2.824 123 T HA 0.668 5.018 4.350 0.000 0.000 0.282 123 T C -1.511 173.113 174.700 -0.127 0.000 0.993 123 T CA -0.419 61.593 62.100 -0.147 0.000 0.967 123 T CB 0.590 69.396 68.868 -0.104 0.000 0.960 123 T HN 0.460 nan 8.240 nan 0.000 0.441 124 F N -0.619 119.184 119.950 -0.246 0.000 2.665 124 F HA 0.623 5.150 4.527 0.000 0.000 0.308 124 F C 0.158 175.884 175.800 -0.122 0.000 1.112 124 F CA -1.244 56.636 58.000 -0.199 0.000 0.972 124 F CB 0.781 39.645 39.000 -0.227 0.000 1.295 124 F HN 0.513 nan 8.300 nan 0.000 0.440 125 S N 1.511 117.145 115.700 -0.109 0.000 3.559 125 S HA 0.094 4.564 4.470 0.000 0.000 0.369 125 S C 1.256 175.664 174.600 -0.321 0.000 0.987 125 S CA 1.402 59.488 58.200 -0.191 0.000 1.187 125 S CB -1.845 61.300 63.200 -0.091 0.000 0.914 125 S HN 2.602 nan 8.310 nan 0.000 0.480 126 G N -1.176 107.473 108.800 -0.251 0.000 2.168 126 G HA2 -0.286 3.674 3.960 0.000 0.000 0.263 126 G HA3 -0.286 3.674 3.960 0.000 0.000 0.263 126 G C -0.139 174.705 174.900 -0.092 0.000 0.977 126 G CA 0.536 45.536 45.100 -0.166 0.000 0.659 126 G HN 1.196 nan 8.290 nan 0.000 0.533 127 L N 1.408 122.466 121.223 -0.275 0.000 2.333 127 L HA 0.805 5.145 4.340 0.000 0.000 0.280 127 L C -0.030 176.672 176.870 -0.281 0.000 1.004 127 L CA -0.406 54.264 54.840 -0.283 0.000 0.820 127 L CB 2.078 43.873 42.059 -0.440 0.000 1.247 127 L HN 0.032 nan 8.230 nan 0.000 0.416 128 T N 6.025 120.480 114.554 -0.166 0.000 2.771 128 T HA 0.600 4.950 4.350 0.000 0.000 0.281 128 T C -0.813 173.812 174.700 -0.125 0.000 0.982 128 T CA -0.303 61.735 62.100 -0.104 0.000 0.978 128 T CB 0.914 69.746 68.868 -0.061 0.000 0.930 128 T HN 0.248 nan 8.240 nan 0.000 0.447 129 L N 2.999 124.203 121.223 -0.031 0.000 2.322 129 L HA 0.524 4.864 4.340 0.000 0.000 0.281 129 L C 0.323 177.255 176.870 0.104 0.000 1.014 129 L CA -0.342 54.441 54.840 -0.096 0.000 0.815 129 L CB 1.675 43.754 42.059 0.032 0.000 1.247 129 L HN 0.586 nan 8.230 nan 0.000 0.421 130 S N 5.059 120.812 115.700 0.089 0.000 2.480 130 S HA 0.586 5.056 4.470 0.000 0.000 0.286 130 S C -2.397 172.312 174.600 0.181 0.000 1.180 130 S CA -0.985 57.302 58.200 0.146 0.000 1.075 130 S CB 1.339 64.591 63.200 0.087 0.000 0.996 130 S HN 0.389 nan 8.310 nan 0.000 0.487 131 P HA 0.252 nan 4.420 nan 0.000 0.280 131 P C -0.878 176.296 177.300 -0.211 0.000 1.244 131 P CA -0.519 62.545 63.100 -0.060 0.000 0.784 131 P CB 0.603 32.304 31.700 0.001 0.000 0.913 132 K N 4.042 124.138 120.400 -0.507 0.000 2.202 132 K HA 0.332 4.652 4.320 0.000 0.000 0.264 132 K C -2.142 174.246 176.600 -0.354 0.000 1.010 132 K CA -1.781 54.187 56.287 -0.532 0.000 0.940 132 K CB -0.431 31.479 32.500 -0.984 0.000 0.983 132 K HN 0.348 nan 8.250 nan 0.000 0.475 133 P HA -0.098 nan 4.420 nan 0.000 0.267 133 P C -0.900 176.468 177.300 0.113 0.000 1.200 133 P CA 0.008 63.100 63.100 -0.012 0.000 0.772 133 P CB 0.300 32.031 31.700 0.051 0.000 0.855 134 W N 3.176 124.568 121.300 0.153 0.000 2.314 134 W HA 0.100 4.760 4.660 0.000 0.000 0.339 134 W C 0.782 177.339 176.519 0.064 0.000 1.293 134 W CA 0.059 57.479 57.345 0.124 0.000 1.288 134 W CB -0.387 29.123 29.460 0.085 0.000 1.186 134 W HN 0.218 nan 8.180 nan 0.000 0.566 135 I N 1.606 122.319 120.570 0.238 0.000 2.693 135 I HA 0.452 4.622 4.170 0.000 0.000 0.303 135 I C -1.956 174.202 176.117 0.068 0.000 1.025 135 I CA -2.976 58.377 61.300 0.088 0.000 1.086 135 I CB 1.639 39.618 38.000 -0.036 0.000 1.268 135 I HN 0.143 nan 8.210 nan 0.000 0.440 136 P HA -0.223 nan 4.420 nan 0.000 0.216 136 P C 1.793 179.080 177.300 -0.021 0.000 1.157 136 P CA 1.171 64.271 63.100 0.001 0.000 0.880 136 P CB 0.165 31.854 31.700 -0.019 0.000 0.791 137 V N -0.801 119.077 119.914 -0.060 0.000 2.407 137 V HA -0.218 3.902 4.120 0.000 0.000 0.248 137 V C 2.108 178.184 176.094 -0.030 0.000 1.055 137 V CA 1.715 63.961 62.300 -0.090 0.000 1.049 137 V CB -0.985 30.745 31.823 -0.156 0.000 0.662 137 V HN 0.009 nan 8.190 nan 0.000 0.455 138 L N -0.590 120.642 121.223 0.016 0.000 2.109 138 L HA -0.096 4.244 4.340 0.000 0.000 0.207 138 L C 2.577 179.606 176.870 0.265 0.000 1.086 138 L CA 1.705 56.660 54.840 0.190 0.000 0.760 138 L CB -0.650 41.510 42.059 0.168 0.000 0.910 138 L HN 0.366 nan 8.230 nan 0.000 0.437 139 E N 0.114 120.395 120.200 0.135 0.000 2.077 139 E HA -0.258 4.092 4.350 0.000 0.000 0.193 139 E C 2.227 178.794 176.600 -0.056 0.000 0.989 139 E CA 0.930 57.290 56.400 -0.068 0.000 0.800 139 E CB -0.107 29.542 29.700 -0.085 0.000 0.746 139 E HN 0.320 nan 8.360 nan 0.000 0.452 140 R N 1.182 121.674 120.500 -0.012 0.000 2.094 140 R HA -0.209 4.131 4.340 0.000 0.000 0.239 140 R C 2.234 178.560 176.300 0.043 0.000 1.137 140 R CA 1.777 57.874 56.100 -0.005 0.000 0.943 140 R CB -0.384 29.892 30.300 -0.039 0.000 0.850 140 R HN 0.143 nan 8.270 nan 0.000 0.433 141 I N 0.373 120.989 120.570 0.076 0.000 2.202 141 I HA -0.236 3.934 4.170 0.000 0.000 0.242 141 I C 2.941 178.980 176.117 -0.131 0.000 1.091 141 I CA 1.283 62.666 61.300 0.138 0.000 1.368 141 I CB -0.507 37.685 38.000 0.319 0.000 1.058 141 I HN 0.263 nan 8.210 nan 0.000 0.410 142 R N 1.198 121.523 120.500 -0.292 0.000 2.112 142 R HA -0.252 4.088 4.340 0.000 0.000 0.242 142 R C 1.856 177.995 176.300 -0.268 0.000 1.137 142 R CA 2.492 58.246 56.100 -0.577 0.000 0.944 142 R CB -0.350 29.761 30.300 -0.315 0.000 0.857 142 R HN 0.315 nan 8.270 nan 0.000 0.435 143 D N -1.002 119.318 120.400 -0.134 0.000 2.144 143 D HA -0.153 4.487 4.640 0.000 0.000 0.200 143 D C 1.796 178.094 176.300 -0.003 0.000 0.978 143 D CA 1.336 55.300 54.000 -0.060 0.000 0.833 143 D CB -0.427 40.346 40.800 -0.046 0.000 0.961 143 D HN 0.438 nan 8.370 nan 0.000 0.470 144 H N 0.439 119.484 119.070 -0.042 0.000 2.321 144 H HA -0.054 4.502 4.556 0.000 0.000 0.300 144 H C 2.002 177.304 175.328 -0.043 0.000 1.087 144 H CA 1.432 57.478 56.048 -0.004 0.000 1.319 144 H CB -0.225 29.602 29.762 0.109 0.000 1.379 144 H HN -0.115 nan 8.280 nan 0.000 0.501 145 V N -0.202 119.665 119.914 -0.079 0.000 2.287 145 V HA -0.293 3.827 4.120 0.000 0.000 0.248 145 V C 2.511 178.607 176.094 0.003 0.000 1.053 145 V CA 2.047 64.278 62.300 -0.115 0.000 1.027 145 V CB -0.777 30.873 31.823 -0.288 0.000 0.646 145 V HN 0.469 nan 8.190 nan 0.000 0.447 146 S N 0.661 116.391 115.700 0.050 0.000 2.370 146 S HA -0.179 4.291 4.470 0.000 0.000 0.226 146 S C 2.051 176.648 174.600 -0.005 0.000 1.033 146 S CA 1.549 59.800 58.200 0.086 0.000 1.011 146 S CB -0.788 62.443 63.200 0.051 0.000 0.852 146 S HN 0.714 nan 8.310 nan 0.000 0.457 147 G N 0.639 109.398 108.800 -0.068 0.000 2.422 147 G HA2 -0.087 3.873 3.960 0.000 0.000 0.218 147 G HA3 -0.087 3.873 3.960 0.000 0.000 0.218 147 G C 1.370 176.206 174.900 -0.106 0.000 1.140 147 G CA 0.708 45.753 45.100 -0.091 0.000 0.775 147 G HN 0.439 nan 8.290 nan 0.000 0.545 148 V N 1.221 121.042 119.914 -0.155 0.000 2.488 148 V HA -0.068 4.052 4.120 0.000 0.000 0.246 148 V C 3.077 179.217 176.094 0.077 0.000 1.046 148 V CA 2.291 64.535 62.300 -0.094 0.000 1.053 148 V CB -0.071 31.628 31.823 -0.206 0.000 0.679 148 V HN 0.633 nan 8.190 nan 0.000 0.458 149 T N -3.826 110.776 114.554 0.081 0.000 3.023 149 T HA 0.311 4.661 4.350 0.000 0.000 0.249 149 T C 1.614 176.328 174.700 0.024 0.000 1.050 149 T CA 1.001 63.158 62.100 0.095 0.000 1.088 149 T CB 0.810 69.765 68.868 0.145 0.000 0.946 149 T HN 0.883 nan 8.240 nan 0.000 0.480 150 G N 1.224 110.027 108.800 0.007 0.000 2.159 150 G HA2 -0.189 3.771 3.960 0.000 0.000 0.256 150 G HA3 -0.189 3.771 3.960 0.000 0.000 0.256 150 G C -0.131 174.730 174.900 -0.065 0.000 0.977 150 G CA 0.041 45.125 45.100 -0.028 0.000 0.652 150 G HN 0.664 nan 8.290 nan 0.000 0.531 151 Q N 0.519 120.271 119.800 -0.080 0.000 2.248 151 Q HA 0.671 5.011 4.340 0.000 0.000 0.263 151 Q C 0.411 176.159 176.000 -0.420 0.000 1.007 151 Q CA 0.268 55.921 55.803 -0.251 0.000 0.877 151 Q CB 1.813 30.377 28.738 -0.290 0.000 1.315 151 Q HN 0.624 nan 8.270 nan 0.000 0.454 152 T N -1.731 112.477 114.554 -0.576 0.000 2.918 152 T HA 0.830 5.180 4.350 0.000 0.000 0.286 152 T C -0.563 173.688 174.700 -0.749 0.000 1.026 152 T CA -0.521 61.300 62.100 -0.465 0.000 1.031 152 T CB 0.663 69.421 68.868 -0.183 0.000 1.046 152 T HN 0.320 nan 8.240 nan 0.000 0.479 153 F N 1.557 121.574 119.950 0.111 0.000 2.591 153 F HA 0.471 4.998 4.527 0.000 0.000 0.309 153 F C 0.603 176.595 175.800 0.320 0.000 1.098 153 F CA -1.144 57.005 58.000 0.248 0.000 0.937 153 F CB 2.001 41.207 39.000 0.344 0.000 1.250 153 F HN 0.703 nan 8.300 nan 0.000 0.447 154 N N 1.298 120.360 118.700 0.602 0.000 2.197 154 N HA 0.209 4.949 4.740 0.000 0.000 0.228 154 N C -0.952 175.049 175.510 0.818 0.000 1.212 154 N CA 0.001 53.438 53.050 0.646 0.000 0.883 154 N CB 0.800 39.535 38.487 0.413 0.000 1.107 154 N HN 0.514 nan 8.380 nan 0.000 0.519 155 F N -0.053 120.259 119.950 0.604 0.000 2.672 155 F HA 0.563 5.090 4.527 0.000 0.000 0.311 155 F C -2.023 173.893 175.800 0.193 0.000 1.113 155 F CA -0.922 57.233 58.000 0.258 0.000 0.996 155 F CB 1.675 40.775 39.000 0.165 0.000 1.286 155 F HN -0.177 nan 8.300 nan 0.000 0.441 156 V N 7.161 126.614 119.914 -0.768 0.000 2.623 156 V HA 0.633 4.753 4.120 0.000 0.000 0.304 156 V C -1.886 173.677 176.094 -0.886 0.000 1.054 156 V CA -0.686 61.189 62.300 -0.709 0.000 0.882 156 V CB 1.771 33.104 31.823 -0.817 0.000 1.002 156 V HN 0.800 nan 8.190 nan 0.000 0.424 157 L N 8.047 128.973 121.223 -0.495 0.000 2.275 157 L HA 0.665 5.005 4.340 0.000 0.000 0.288 157 L C -0.617 176.149 176.870 -0.172 0.000 1.046 157 L CA 0.351 55.013 54.840 -0.296 0.000 0.805 157 L CB 1.116 43.083 42.059 -0.154 0.000 1.193 157 L HN 0.612 nan 8.230 nan 0.000 0.426 158 I N 5.491 126.010 120.570 -0.085 0.000 2.362 158 I HA 0.383 4.553 4.170 0.000 0.000 0.289 158 I C -0.443 175.764 176.117 0.151 0.000 0.994 158 I CA -0.454 60.858 61.300 0.020 0.000 1.158 158 I CB 1.067 39.055 38.000 -0.021 0.000 1.315 158 I HN 0.574 nan 8.210 nan 0.000 0.451 159 N N 6.503 125.285 118.700 0.136 0.000 2.417 159 N HA 0.363 5.103 4.740 0.000 0.000 0.274 159 N C -0.919 174.520 175.510 -0.118 0.000 0.987 159 N CA -0.574 52.472 53.050 -0.007 0.000 0.912 159 N CB 2.628 41.116 38.487 0.003 0.000 1.177 159 N HN 0.524 nan 8.380 nan 0.000 0.490 160 R N 2.844 123.157 120.500 -0.311 0.000 2.343 160 R HA 0.299 4.639 4.340 0.000 0.000 0.320 160 R C -1.230 174.787 176.300 -0.472 0.000 0.956 160 R CA -0.482 55.448 56.100 -0.284 0.000 0.836 160 R CB 0.575 30.622 30.300 -0.421 0.000 1.151 160 R HN 0.446 nan 8.270 nan 0.000 0.450 161 Y N 4.670 124.996 120.300 0.044 0.000 2.417 161 Y HA 0.144 4.694 4.550 0.000 0.000 0.336 161 Y C 1.238 177.165 175.900 0.046 0.000 0.961 161 Y CA -0.638 57.489 58.100 0.046 0.000 1.215 161 Y CB 1.674 40.184 38.460 0.083 0.000 1.120 161 Y HN 0.594 nan 8.280 nan 0.000 0.499 162 K N 0.439 120.899 120.400 0.099 0.000 2.209 162 K HA -0.091 4.229 4.320 0.000 0.000 0.204 162 K C -0.580 176.083 176.600 0.105 0.000 1.048 162 K CA 1.812 58.144 56.287 0.075 0.000 0.940 162 K CB 0.033 32.549 32.500 0.027 0.000 0.729 162 K HN 0.738 nan 8.250 nan 0.000 0.451 163 D N -3.124 117.352 120.400 0.128 0.000 2.865 163 D HA 0.131 4.771 4.640 0.000 0.000 0.343 163 D C 0.716 177.090 176.300 0.122 0.000 1.372 163 D CA -0.231 53.833 54.000 0.106 0.000 0.862 163 D CB -0.031 40.814 40.800 0.075 0.000 1.425 163 D HN -0.119 nan 8.370 nan 0.000 0.501 164 G N -0.657 108.194 108.800 0.084 0.000 2.479 164 G HA2 -0.176 3.784 3.960 0.000 0.000 0.220 164 G HA3 -0.176 3.784 3.960 0.000 0.000 0.220 164 G C 1.094 176.054 174.900 0.100 0.000 1.115 164 G CA 1.085 46.229 45.100 0.073 0.000 0.757 164 G HN 0.339 nan 8.290 nan 0.000 0.560 165 S N 0.111 115.882 115.700 0.118 0.000 2.436 165 S HA 0.051 4.521 4.470 0.000 0.000 0.228 165 S C 0.621 175.396 174.600 0.291 0.000 1.014 165 S CA 0.001 58.293 58.200 0.152 0.000 0.950 165 S CB -0.003 63.264 63.200 0.112 0.000 0.784 165 S HN 0.330 nan 8.310 nan 0.000 0.504 166 D N 1.763 122.318 120.400 0.258 0.000 2.382 166 D HA 0.310 4.950 4.640 0.000 0.000 0.245 166 D C 0.353 176.922 176.300 0.447 0.000 1.120 166 D CA 0.364 54.538 54.000 0.290 0.000 0.890 166 D CB 0.488 41.435 40.800 0.245 0.000 1.201 166 D HN 0.496 nan 8.370 nan 0.000 0.433 167 H N -0.460 118.824 119.070 0.355 0.000 2.902 167 H HA 0.556 5.112 4.556 0.000 0.000 0.297 167 H C -1.398 174.155 175.328 0.375 0.000 1.406 167 H CA -0.947 55.267 56.048 0.275 0.000 1.134 167 H CB 0.800 30.628 29.762 0.111 0.000 1.833 167 H HN 0.371 nan 8.280 nan 0.000 0.527 168 I N 0.931 121.722 120.570 0.368 0.000 2.569 168 I HA 0.538 4.708 4.170 0.000 0.000 0.290 168 I C 0.197 176.482 176.117 0.280 0.000 1.088 168 I CA -0.569 60.912 61.300 0.301 0.000 1.047 168 I CB 1.939 40.170 38.000 0.386 0.000 1.237 168 I HN 0.886 nan 8.210 nan 0.000 0.421 169 G N 4.867 113.817 108.800 0.250 0.000 2.634 169 G HA2 0.208 4.168 3.960 0.000 0.000 0.255 169 G HA3 0.208 4.168 3.960 0.000 0.000 0.255 169 G C -0.492 174.561 174.900 0.256 0.000 1.205 169 G CA -0.451 44.776 45.100 0.211 0.000 0.884 169 G HN 0.710 nan 8.290 nan 0.000 0.549 170 E N 1.013 121.316 120.200 0.171 0.000 2.376 170 E HA 0.181 4.531 4.350 0.000 0.000 0.266 170 E C -0.035 176.762 176.600 0.328 0.000 1.009 170 E CA 0.485 56.982 56.400 0.160 0.000 0.902 170 E CB 0.387 30.126 29.700 0.065 0.000 0.972 170 E HN 0.704 nan 8.360 nan 0.000 0.439 171 H N 1.100 120.224 119.070 0.091 0.000 2.967 171 H HA 0.429 4.985 4.556 0.000 0.000 0.318 171 H C -0.927 174.207 175.328 -0.324 0.000 1.375 171 H CA -1.130 54.937 56.048 0.032 0.000 1.132 171 H CB 0.847 30.591 29.762 -0.030 0.000 1.848 171 H HN 0.369 nan 8.280 nan 0.000 0.524 172 R N 0.242 120.530 120.500 -0.353 0.000 2.604 172 R HA 0.253 4.593 4.340 0.000 0.000 0.287 172 R C -0.906 175.392 176.300 -0.003 0.000 0.970 172 R CA -0.911 54.988 56.100 -0.335 0.000 0.946 172 R CB 1.116 31.159 30.300 -0.428 0.000 1.127 172 R HN 0.489 nan 8.270 nan 0.000 0.473 173 D N 1.782 122.263 120.400 0.135 0.000 2.619 173 D HA 0.062 4.702 4.640 0.000 0.000 0.224 173 D C -0.446 175.932 176.300 0.130 0.000 1.133 173 D CA 0.377 54.509 54.000 0.220 0.000 1.017 173 D CB 0.396 41.396 40.800 0.333 0.000 1.077 173 D HN 0.318 nan 8.370 nan 0.000 0.503 174 D N 0.404 120.839 120.400 0.060 0.000 2.615 174 D HA 0.034 4.674 4.640 0.000 0.000 0.236 174 D C 0.259 176.570 176.300 0.019 0.000 1.233 174 D CA -0.334 53.682 54.000 0.026 0.000 0.829 174 D CB -0.015 40.769 40.800 -0.027 0.000 1.024 174 D HN 0.241 nan 8.370 nan 0.000 0.490 175 C N 0.565 119.882 119.300 0.028 0.000 2.568 175 C HA -0.050 4.410 4.460 0.000 0.000 0.401 175 C C 2.196 177.187 174.990 0.001 0.000 1.338 175 C CA 0.073 59.088 59.018 -0.004 0.000 1.721 175 C CB 0.393 28.131 27.740 -0.003 0.000 2.624 175 C HN 0.385 nan 8.230 nan 0.000 0.614 176 R N 1.448 121.938 120.500 -0.016 0.000 2.119 176 R HA -0.075 4.265 4.340 0.000 0.000 0.222 176 R C 2.103 178.399 176.300 -0.006 0.000 1.088 176 R CA 1.276 57.370 56.100 -0.010 0.000 0.984 176 R CB -0.097 30.193 30.300 -0.016 0.000 0.884 176 R HN 0.832 nan 8.270 nan 0.000 0.447 177 E N 1.134 121.324 120.200 -0.016 0.000 2.347 177 E HA -0.085 4.265 4.350 0.000 0.000 0.196 177 E C 0.518 177.124 176.600 0.010 0.000 1.008 177 E CA 0.398 56.791 56.400 -0.011 0.000 0.852 177 E CB -0.121 29.558 29.700 -0.034 0.000 0.783 177 E HN 0.267 nan 8.360 nan 0.000 0.505 178 L N 2.041 123.282 121.223 0.030 0.000 2.410 178 L HA 0.173 4.513 4.340 0.000 0.000 0.273 178 L C 0.499 177.400 176.870 0.051 0.000 1.152 178 L CA -0.408 54.471 54.840 0.066 0.000 0.855 178 L CB 0.829 42.949 42.059 0.102 0.000 1.129 178 L HN 0.061 nan 8.230 nan 0.000 0.463 179 A N 6.365 129.218 122.820 0.055 0.000 2.511 179 A HA 0.313 4.633 4.320 0.000 0.000 0.242 179 A C -2.205 175.390 177.584 0.019 0.000 1.069 179 A CA -0.988 51.068 52.037 0.032 0.000 0.763 179 A CB -0.504 18.514 19.000 0.030 0.000 1.001 179 A HN 0.462 nan 8.150 nan 0.000 0.498 180 P HA 0.268 nan 4.420 nan 0.000 0.266 180 P C 0.971 178.204 177.300 -0.110 0.000 1.215 180 P CA 1.697 64.768 63.100 -0.048 0.000 0.763 180 P CB 0.586 32.252 31.700 -0.056 0.000 0.806 181 G N 2.333 111.036 108.800 -0.162 0.000 2.159 181 G HA2 -0.244 3.716 3.960 0.000 0.000 0.256 181 G HA3 -0.244 3.716 3.960 0.000 0.000 0.256 181 G C 0.284 175.161 174.900 -0.039 0.000 0.977 181 G CA 0.225 45.167 45.100 -0.263 0.000 0.652 181 G HN 0.758 nan 8.290 nan 0.000 0.531 182 S N 1.236 116.949 115.700 0.021 0.000 2.528 182 S HA 0.644 5.114 4.470 0.000 0.000 0.277 182 S C -1.409 173.266 174.600 0.124 0.000 1.297 182 S CA -0.738 57.493 58.200 0.053 0.000 1.052 182 S CB 2.012 65.251 63.200 0.064 0.000 0.917 182 S HN 0.396 nan 8.310 nan 0.000 0.492 183 P HA 0.395 nan 4.420 nan 0.000 0.274 183 P C -0.848 176.645 177.300 0.321 0.000 1.237 183 P CA -0.514 62.702 63.100 0.193 0.000 0.793 183 P CB 0.481 32.276 31.700 0.158 0.000 0.977 184 I N 0.878 121.630 120.570 0.303 0.000 2.404 184 I HA 0.448 4.618 4.170 0.000 0.000 0.293 184 I C 0.149 176.426 176.117 0.267 0.000 0.992 184 I CA -0.879 60.619 61.300 0.330 0.000 1.149 184 I CB 1.835 39.990 38.000 0.259 0.000 1.315 184 I HN 0.308 nan 8.210 nan 0.000 0.446 185 A N 4.423 127.377 122.820 0.223 0.000 2.256 185 A HA 0.548 4.868 4.320 0.000 0.000 0.317 185 A C -0.204 177.454 177.584 0.124 0.000 1.318 185 A CA -0.362 51.734 52.037 0.099 0.000 0.894 185 A CB 0.875 19.769 19.000 -0.177 0.000 1.165 185 A HN 0.583 nan 8.150 nan 0.000 0.525 186 S N 2.781 118.527 115.700 0.076 0.000 2.423 186 S HA 0.516 4.986 4.470 0.000 0.000 0.317 186 S C -0.510 174.108 174.600 0.030 0.000 1.065 186 S CA -0.384 57.836 58.200 0.034 0.000 1.111 186 S CB -0.049 63.096 63.200 -0.092 0.000 0.968 186 S HN 0.628 nan 8.310 nan 0.000 0.474 187 V N 5.050 125.021 119.914 0.095 0.000 2.398 187 V HA 0.543 4.663 4.120 0.000 0.000 0.286 187 V C 0.018 176.097 176.094 -0.025 0.000 1.026 187 V CA -0.676 61.650 62.300 0.042 0.000 0.868 187 V CB 1.647 33.612 31.823 0.236 0.000 0.982 187 V HN 0.848 nan 8.190 nan 0.000 0.443 188 S N 4.483 120.050 115.700 -0.222 0.000 2.482 188 S HA 0.853 5.323 4.470 0.000 0.000 0.303 188 S C -0.975 173.369 174.600 -0.426 0.000 1.091 188 S CA -0.352 57.762 58.200 -0.144 0.000 1.057 188 S CB 1.167 64.345 63.200 -0.037 0.000 1.031 188 S HN 0.467 nan 8.310 nan 0.000 0.485 189 F N 0.741 120.850 119.950 0.265 0.000 2.576 189 F HA 0.778 5.305 4.527 0.000 0.000 0.313 189 F C 0.889 176.836 175.800 0.246 0.000 1.078 189 F CA 0.134 58.358 58.000 0.374 0.000 0.921 189 F CB 1.867 41.136 39.000 0.449 0.000 1.232 189 F HN 0.891 nan 8.300 nan 0.000 0.459 190 G N 0.940 109.824 108.800 0.141 0.000 2.513 190 G HA2 0.202 4.162 3.960 0.000 0.000 0.227 190 G HA3 0.202 4.162 3.960 0.000 0.000 0.227 190 G C -0.648 174.076 174.900 -0.294 0.000 1.176 190 G CA -0.451 44.315 45.100 -0.557 0.000 0.967 190 G HN 1.266 nan 8.290 nan 0.000 0.587 191 A N -0.058 122.662 122.820 -0.167 0.000 2.440 191 A HA 0.656 4.976 4.320 0.000 0.000 0.251 191 A C 1.033 178.605 177.584 -0.019 0.000 1.089 191 A CA 1.493 53.476 52.037 -0.090 0.000 0.779 191 A CB 0.437 19.413 19.000 -0.040 0.000 1.022 191 A HN 2.275 nan 8.150 nan 0.000 0.492 192 S N 1.959 117.649 115.700 -0.016 0.000 2.537 192 S HA 0.283 4.753 4.470 0.000 0.000 0.286 192 S C 0.048 174.647 174.600 -0.001 0.000 1.299 192 S CA -0.068 58.137 58.200 0.007 0.000 1.067 192 S CB -0.111 63.093 63.200 0.007 0.000 0.864 192 S HN 0.641 nan 8.310 nan 0.000 0.494 193 R N 2.957 123.457 120.500 -0.000 0.000 2.744 193 R HA 0.344 4.684 4.340 0.000 0.000 0.279 193 R C -1.392 174.906 176.300 -0.002 0.000 0.977 193 R CA -0.818 55.272 56.100 -0.017 0.000 0.906 193 R CB 1.223 31.488 30.300 -0.058 0.000 1.197 193 R HN 0.642 nan 8.270 nan 0.000 0.463 194 D N 2.016 122.411 120.400 -0.008 0.000 2.348 194 D HA 0.131 4.771 4.640 0.000 0.000 0.253 194 D C -0.538 175.784 176.300 0.037 0.000 1.161 194 D CA 0.413 54.417 54.000 0.007 0.000 0.876 194 D CB 0.583 41.375 40.800 -0.013 0.000 1.160 194 D HN 0.213 nan 8.370 nan 0.000 0.459 195 F N 2.483 122.359 119.950 -0.123 0.000 2.482 195 F HA 0.400 4.927 4.527 0.000 0.000 0.331 195 F C -0.969 174.720 175.800 -0.185 0.000 1.115 195 F CA -0.695 57.204 58.000 -0.170 0.000 0.955 195 F CB 1.239 40.114 39.000 -0.208 0.000 1.136 195 F HN 0.015 nan 8.300 nan 0.000 0.452 196 V N 6.735 126.265 119.914 -0.640 0.000 2.444 196 V HA 0.370 4.490 4.120 0.000 0.000 0.294 196 V C -0.886 174.967 176.094 -0.402 0.000 1.022 196 V CA -0.750 61.350 62.300 -0.333 0.000 0.850 196 V CB 1.388 33.117 31.823 -0.158 0.000 0.992 196 V HN 0.552 nan 8.190 nan 0.000 0.426 197 F N 4.114 124.092 119.950 0.047 0.000 2.415 197 F HA 0.652 5.179 4.527 0.000 0.000 0.348 197 F C 0.727 176.816 175.800 0.482 0.000 1.119 197 F CA -0.440 57.717 58.000 0.262 0.000 1.069 197 F CB 1.326 40.431 39.000 0.175 0.000 1.124 197 F HN 0.266 nan 8.300 nan 0.000 0.472 198 R N 1.875 122.787 120.500 0.686 0.000 2.561 198 R HA 0.227 4.567 4.340 0.000 0.000 0.297 198 R C -0.641 175.789 176.300 0.217 0.000 0.969 198 R CA -0.951 55.409 56.100 0.433 0.000 0.879 198 R CB 1.813 32.222 30.300 0.182 0.000 1.178 198 R HN 0.640 nan 8.270 nan 0.000 0.445 199 H N 3.904 122.699 119.070 -0.458 0.000 2.848 199 H HA -0.028 4.528 4.556 0.000 0.000 0.341 199 H C 0.825 175.978 175.328 -0.292 0.000 1.060 199 H CA 0.778 56.277 56.048 -0.915 0.000 1.444 199 H CB 1.209 30.286 29.762 -1.141 0.000 1.446 199 H HN 0.640 nan 8.280 nan 0.000 0.583 200 K N 3.220 123.321 120.400 -0.498 0.000 2.152 200 K HA -0.139 4.181 4.320 0.000 0.000 0.206 200 K C 0.330 176.880 176.600 -0.083 0.000 1.048 200 K CA 1.866 58.102 56.287 -0.086 0.000 0.933 200 K CB 0.217 32.716 32.500 -0.002 0.000 0.721 200 K HN 0.450 nan 8.250 nan 0.000 0.447 201 D N 0.933 121.308 120.400 -0.043 0.000 2.340 201 D HA -0.017 4.623 4.640 0.000 0.000 0.220 201 D C 0.785 177.116 176.300 0.052 0.000 1.039 201 D CA 0.765 54.806 54.000 0.068 0.000 0.866 201 D CB 0.652 41.543 40.800 0.151 0.000 0.913 201 D HN 0.448 nan 8.370 nan 0.000 0.523 202 S N -0.780 114.936 115.700 0.026 0.000 2.593 202 S HA 0.235 4.705 4.470 0.000 0.000 0.236 202 S C 0.737 175.315 174.600 -0.037 0.000 0.991 202 S CA -0.640 57.554 58.200 -0.010 0.000 0.963 202 S CB 0.855 64.043 63.200 -0.019 0.000 0.865 202 S HN -0.027 nan 8.310 nan 0.000 0.488 203 R N 0.887 121.348 120.500 -0.064 0.000 2.643 203 R HA 0.743 5.083 4.340 0.000 0.000 0.272 203 R C 0.456 176.715 176.300 -0.069 0.000 0.995 203 R CA -0.047 55.998 56.100 -0.091 0.000 1.032 203 R CB 1.171 31.364 30.300 -0.178 0.000 1.126 203 R HN 0.399 nan 8.270 nan 0.000 0.505 204 G N 1.022 109.783 108.800 -0.065 0.000 2.661 204 G HA2 -0.220 3.740 3.960 0.000 0.000 0.685 204 G HA3 -0.220 3.740 3.960 0.000 0.000 0.685 204 G C 0.157 175.036 174.900 -0.035 0.000 1.298 204 G CA -0.127 44.945 45.100 -0.047 0.000 0.855 204 G HN 0.605 nan 8.290 nan 0.000 0.560 205 K N -0.240 120.143 120.400 -0.028 0.000 2.026 205 K HA 0.000 4.320 4.320 0.000 0.000 0.208 205 K C 1.586 178.175 176.600 -0.018 0.000 1.048 205 K CA 1.926 58.200 56.287 -0.022 0.000 0.929 205 K CB -0.384 32.105 32.500 -0.019 0.000 0.713 205 K HN 1.148 nan 8.250 nan 0.000 0.439 206 S N 2.838 118.528 115.700 -0.015 0.000 2.426 206 S HA 0.374 4.844 4.470 0.000 0.000 0.236 206 S C -2.372 172.221 174.600 -0.013 0.000 1.368 206 S CA -1.453 56.740 58.200 -0.012 0.000 1.154 206 S CB 1.128 64.323 63.200 -0.009 0.000 1.037 206 S HN 0.106 nan 8.310 nan 0.000 0.481 207 P HA 0.312 nan 4.420 nan 0.000 0.278 207 P C 0.843 178.138 177.300 -0.009 0.000 1.238 207 P CA -0.475 62.617 63.100 -0.014 0.000 0.794 207 P CB 1.687 33.377 31.700 -0.018 0.000 0.955 208 S N 1.941 117.639 115.700 -0.003 0.000 2.402 208 S HA -0.036 4.434 4.470 0.000 0.000 0.229 208 S C 0.747 175.344 174.600 -0.006 0.000 1.021 208 S CA 0.718 58.918 58.200 0.001 0.000 0.974 208 S CB -0.073 63.133 63.200 0.012 0.000 0.800 208 S HN 0.485 nan 8.310 nan 0.000 0.484 209 R N -0.814 119.680 120.500 -0.010 0.000 2.855 209 R HA 0.532 4.872 4.340 0.000 0.000 0.266 209 R C -0.811 175.466 176.300 -0.038 0.000 1.034 209 R CA -0.823 55.257 56.100 -0.033 0.000 0.944 209 R CB 1.070 31.334 30.300 -0.059 0.000 1.219 209 R HN 0.004 nan 8.270 nan 0.000 0.474 210 R N 0.741 121.212 120.500 -0.049 0.000 3.026 210 R HA 0.253 4.593 4.340 0.000 0.000 0.317 210 R C -0.762 175.511 176.300 -0.045 0.000 1.278 210 R CA -0.275 55.804 56.100 -0.036 0.000 1.407 210 R CB 1.120 31.408 30.300 -0.021 0.000 1.368 210 R HN 0.182 nan 8.270 nan 0.000 0.612 211 V N 1.773 121.635 119.914 -0.087 0.000 2.508 211 V HA 0.219 4.339 4.120 0.000 0.000 0.281 211 V C 0.943 177.049 176.094 0.020 0.000 1.041 211 V CA -0.553 61.691 62.300 -0.092 0.000 1.016 211 V CB 1.119 32.746 31.823 -0.326 0.000 0.984 211 V HN 0.522 nan 8.190 nan 0.000 0.478 212 A N 5.390 128.262 122.820 0.088 0.000 2.498 212 A HA 0.371 4.691 4.320 0.000 0.000 0.239 212 A C 0.203 177.934 177.584 0.245 0.000 1.068 212 A CA -0.165 51.950 52.037 0.130 0.000 0.766 212 A CB 0.096 19.161 19.000 0.108 0.000 1.003 212 A HN 0.713 nan 8.150 nan 0.000 0.497 213 V N 3.036 123.073 119.914 0.205 0.000 2.673 213 V HA 0.116 4.236 4.120 0.000 0.000 0.303 213 V C 0.375 176.625 176.094 0.260 0.000 1.046 213 V CA 0.094 62.553 62.300 0.265 0.000 1.126 213 V CB 0.986 32.903 31.823 0.156 0.000 0.934 213 V HN 0.556 nan 8.190 nan 0.000 0.487 214 V N 6.995 127.110 119.914 0.335 0.000 2.370 214 V HA 0.475 4.595 4.120 0.000 0.000 0.283 214 V C 0.236 176.465 176.094 0.225 0.000 1.023 214 V CA -0.613 61.826 62.300 0.232 0.000 0.857 214 V CB 1.310 33.213 31.823 0.133 0.000 0.985 214 V HN 0.791 nan 8.190 nan 0.000 0.443 215 R N 4.980 125.561 120.500 0.136 0.000 2.494 215 R HA 0.806 5.146 4.340 0.000 0.000 0.305 215 R C -1.494 174.845 176.300 0.065 0.000 0.959 215 R CA -0.701 55.451 56.100 0.087 0.000 0.864 215 R CB 1.949 32.277 30.300 0.046 0.000 1.159 215 R HN 0.601 nan 8.270 nan 0.000 0.446 216 L N 4.152 125.412 121.223 0.060 0.000 2.439 216 L HA 0.478 4.818 4.340 0.000 0.000 0.270 216 L C -2.432 174.403 176.870 -0.058 0.000 0.972 216 L CA -2.372 52.451 54.840 -0.028 0.000 0.836 216 L CB 2.368 44.407 42.059 -0.033 0.000 1.255 216 L HN 0.378 nan 8.230 nan 0.000 0.404 217 P HA 0.222 nan 4.420 nan 0.000 0.276 217 P C -0.956 176.247 177.300 -0.163 0.000 1.235 217 P CA -0.062 62.982 63.100 -0.094 0.000 0.772 217 P CB 0.990 32.647 31.700 -0.073 0.000 0.871 218 L N 2.784 123.972 121.223 -0.057 0.000 2.264 218 L HA 0.527 4.867 4.340 0.000 0.000 0.287 218 L C 0.918 177.838 176.870 0.083 0.000 1.039 218 L CA -0.802 54.054 54.840 0.027 0.000 0.829 218 L CB 1.049 43.111 42.059 0.005 0.000 1.211 218 L HN 0.363 nan 8.230 nan 0.000 0.427 219 A N 1.839 124.759 122.820 0.167 0.000 2.287 219 A HA 0.245 4.565 4.320 0.000 0.000 0.273 219 A C -0.191 177.446 177.584 0.088 0.000 1.091 219 A CA -0.406 51.704 52.037 0.122 0.000 0.817 219 A CB 0.117 19.200 19.000 0.138 0.000 1.069 219 A HN 0.734 nan 8.150 nan 0.000 0.492 220 H N -0.161 118.894 119.070 -0.026 0.000 3.192 220 H HA 0.265 4.821 4.556 0.000 0.000 0.295 220 H C 1.422 176.709 175.328 -0.067 0.000 0.943 220 H CA 1.427 57.449 56.048 -0.043 0.000 1.416 220 H CB -0.145 29.610 29.762 -0.012 0.000 1.434 220 H HN 1.528 nan 8.280 nan 0.000 0.565 221 G N 3.577 112.117 108.800 -0.433 0.000 2.136 221 G HA2 -0.262 3.698 3.960 0.000 0.000 0.242 221 G HA3 -0.262 3.698 3.960 0.000 0.000 0.242 221 G C 0.256 174.964 174.900 -0.320 0.000 0.989 221 G CA 0.507 45.394 45.100 -0.355 0.000 0.682 221 G HN 1.047 nan 8.290 nan 0.000 0.522 222 S N -1.014 114.477 115.700 -0.347 0.000 2.654 222 S HA 0.843 5.313 4.470 0.000 0.000 0.283 222 S C -0.405 173.987 174.600 -0.346 0.000 1.180 222 S CA -0.656 57.315 58.200 -0.381 0.000 1.021 222 S CB 2.594 65.636 63.200 -0.264 0.000 1.018 222 S HN 1.486 nan 8.310 nan 0.000 0.532 223 L N 1.901 122.877 121.223 -0.411 0.000 2.356 223 L HA 0.723 5.063 4.340 0.000 0.000 0.277 223 L C -1.447 175.358 176.870 -0.108 0.000 0.996 223 L CA -0.894 53.822 54.840 -0.206 0.000 0.822 223 L CB 1.570 43.534 42.059 -0.160 0.000 1.256 223 L HN 0.815 nan 8.230 nan 0.000 0.413 224 L N 6.119 127.353 121.223 0.020 0.000 2.294 224 L HA 0.575 4.915 4.340 0.000 0.000 0.283 224 L C -0.887 176.046 176.870 0.105 0.000 1.015 224 L CA -0.237 54.667 54.840 0.107 0.000 0.831 224 L CB 1.163 43.215 42.059 -0.012 0.000 1.217 224 L HN 0.591 nan 8.230 nan 0.000 0.420 225 M N 6.313 126.012 119.600 0.166 0.000 2.120 225 M HA 0.341 4.821 4.480 0.000 0.000 0.354 225 M C -0.647 175.714 176.300 0.101 0.000 1.287 225 M CA 0.135 55.509 55.300 0.123 0.000 1.103 225 M CB 0.968 33.594 32.600 0.044 0.000 1.623 225 M HN 0.584 nan 8.290 nan 0.000 0.471 226 M N 4.316 123.988 119.600 0.121 0.000 2.055 226 M HA 0.307 4.787 4.480 0.000 0.000 0.346 226 M C -0.302 176.071 176.300 0.121 0.000 1.074 226 M CA -0.371 55.005 55.300 0.128 0.000 1.009 226 M CB 0.635 33.344 32.600 0.181 0.000 1.423 226 M HN 0.445 nan 8.290 nan 0.000 0.410 227 N N 0.743 119.486 118.700 0.072 0.000 2.489 227 N HA 0.214 4.954 4.740 0.000 0.000 0.284 227 N C -0.629 174.944 175.510 0.106 0.000 1.158 227 N CA -0.582 52.517 53.050 0.081 0.000 0.965 227 N CB 0.739 39.241 38.487 0.026 0.000 1.195 227 N HN 0.554 nan 8.380 nan 0.000 0.506 228 H N 1.525 120.624 119.070 0.049 0.000 2.928 228 H HA 0.085 4.641 4.556 0.000 0.000 0.338 228 H C -1.686 173.680 175.328 0.062 0.000 1.047 228 H CA -0.507 55.578 56.048 0.061 0.000 1.435 228 H CB 0.658 30.449 29.762 0.048 0.000 1.428 228 H HN 0.359 nan 8.280 nan 0.000 0.590 229 P HA 0.128 nan 4.420 nan 0.000 0.250 229 P C 0.560 177.836 177.300 -0.041 0.000 1.808 229 P CA -0.200 62.538 63.100 -0.605 0.000 1.117 229 P CB 0.396 31.764 31.700 -0.554 0.000 1.602 230 T N 0.451 115.018 114.554 0.023 0.000 2.624 230 T HA -0.210 4.140 4.350 0.000 0.000 0.268 230 T C 1.492 176.322 174.700 0.217 0.000 1.041 230 T CA 2.124 64.275 62.100 0.085 0.000 1.159 230 T CB -0.714 68.146 68.868 -0.014 0.000 0.863 230 T HN 0.331 nan 8.240 nan 0.000 0.434 231 N N 0.182 118.983 118.700 0.168 0.000 2.515 231 N HA -0.004 4.736 4.740 0.000 0.000 0.185 231 N C 1.894 177.409 175.510 0.010 0.000 1.109 231 N CA 0.965 54.109 53.050 0.157 0.000 0.903 231 N CB 0.078 38.680 38.487 0.191 0.000 0.969 231 N HN 0.565 nan 8.380 nan 0.000 0.450 232 T N -2.827 111.680 114.554 -0.078 0.000 3.009 232 T HA 0.016 4.366 4.350 0.000 0.000 0.258 232 T C 1.319 175.782 174.700 -0.395 0.000 1.063 232 T CA 0.773 62.705 62.100 -0.279 0.000 1.139 232 T CB -0.053 68.572 68.868 -0.404 0.000 0.890 232 T HN 0.260 nan 8.240 nan 0.000 0.471 233 H N -1.310 117.750 119.070 -0.017 0.000 2.604 233 H HA 0.260 4.816 4.556 0.000 0.000 0.273 233 H C -0.469 174.648 175.328 -0.351 0.000 0.971 233 H CA -0.071 55.868 56.048 -0.182 0.000 1.249 233 H CB 0.331 30.069 29.762 -0.040 0.000 1.449 233 H HN 0.385 nan 8.280 nan 0.000 0.512 234 W N 0.926 122.229 121.300 0.005 0.000 2.587 234 W HA 0.353 5.013 4.660 0.000 0.000 0.324 234 W C -0.787 175.784 176.519 0.087 0.000 1.040 234 W CA -0.904 56.517 57.345 0.126 0.000 1.222 234 W CB 0.492 30.084 29.460 0.220 0.000 1.381 234 W HN -0.103 nan 8.180 nan 0.000 0.483 235 Y N 3.834 124.271 120.300 0.228 0.000 2.309 235 Y HA 0.227 4.777 4.550 0.000 0.000 0.327 235 Y C 1.212 177.173 175.900 0.101 0.000 1.172 235 Y CA -0.041 58.085 58.100 0.043 0.000 1.280 235 Y CB 0.766 39.209 38.460 -0.028 0.000 1.234 235 Y HN 0.353 nan 8.280 nan 0.000 0.512 236 H N -0.607 118.455 119.070 -0.014 0.000 2.797 236 H HA 0.839 5.395 4.556 0.000 0.000 0.372 236 H C -1.190 173.888 175.328 -0.417 0.000 1.168 236 H CA -1.047 54.774 56.048 -0.379 0.000 1.163 236 H CB 1.967 31.329 29.762 -0.665 0.000 1.778 236 H HN 0.594 nan 8.280 nan 0.000 0.551 237 S N 1.261 116.705 115.700 -0.428 0.000 2.615 237 S HA 0.452 4.922 4.470 0.000 0.000 0.269 237 S C -1.569 172.851 174.600 -0.300 0.000 1.161 237 S CA -1.067 57.012 58.200 -0.203 0.000 0.817 237 S CB 2.151 65.306 63.200 -0.074 0.000 1.131 237 S HN 0.527 nan 8.310 nan 0.000 0.467 238 L N 2.312 123.486 121.223 -0.082 0.000 2.384 238 L HA 0.569 4.909 4.340 0.000 0.000 0.261 238 L C -2.575 174.276 176.870 -0.032 0.000 1.024 238 L CA -1.716 53.065 54.840 -0.098 0.000 0.899 238 L CB 1.577 43.529 42.059 -0.178 0.000 1.243 238 L HN 0.546 nan 8.230 nan 0.000 0.449 239 P HA 0.062 nan 4.420 nan 0.000 0.274 239 P C -0.162 177.119 177.300 -0.033 0.000 1.231 239 P CA -0.170 62.905 63.100 -0.040 0.000 0.790 239 P CB 1.056 32.720 31.700 -0.060 0.000 0.951 240 V N 4.055 123.924 119.914 -0.075 0.000 2.644 240 V HA -0.070 4.050 4.120 0.000 0.000 0.305 240 V C 1.232 177.307 176.094 -0.033 0.000 1.053 240 V CA 0.905 63.172 62.300 -0.056 0.000 1.186 240 V CB -0.846 30.892 31.823 -0.142 0.000 0.895 240 V HN 0.470 nan 8.190 nan 0.000 0.490 241 R N 4.698 125.195 120.500 -0.005 0.000 2.513 241 R HA 0.281 4.621 4.340 0.000 0.000 0.283 241 R C 0.725 177.028 176.300 0.006 0.000 1.535 241 R CA -0.700 55.397 56.100 -0.007 0.000 1.315 241 R CB 1.263 31.557 30.300 -0.009 0.000 1.163 241 R HN 0.558 nan 8.270 nan 0.000 0.573 242 K N 1.238 121.639 120.400 0.001 0.000 2.211 242 K HA -0.131 4.189 4.320 0.000 0.000 0.204 242 K C 0.955 177.561 176.600 0.010 0.000 1.047 242 K CA 1.298 57.590 56.287 0.008 0.000 0.935 242 K CB 0.352 32.853 32.500 0.002 0.000 0.728 242 K HN 0.344 nan 8.250 nan 0.000 0.452 243 K N 0.533 120.936 120.400 0.005 0.000 2.365 243 K HA 0.041 4.361 4.320 0.000 0.000 0.197 243 K C 0.423 177.027 176.600 0.006 0.000 1.042 243 K CA 0.082 56.372 56.287 0.004 0.000 0.987 243 K CB 0.295 32.795 32.500 -0.000 0.000 0.779 243 K HN -0.149 nan 8.250 nan 0.000 0.484 244 V N 2.633 122.552 119.914 0.010 0.000 2.470 244 V HA 0.015 4.135 4.120 0.000 0.000 0.276 244 V C 1.062 177.170 176.094 0.023 0.000 1.040 244 V CA 0.319 62.627 62.300 0.012 0.000 1.008 244 V CB 0.862 32.694 31.823 0.015 0.000 0.990 244 V HN 0.235 nan 8.190 nan 0.000 0.477 245 L N 3.886 125.119 121.223 0.017 0.000 2.638 245 L HA 0.431 4.771 4.340 0.000 0.000 0.232 245 L C 1.130 178.018 176.870 0.030 0.000 1.099 245 L CA 0.292 55.146 54.840 0.023 0.000 0.883 245 L CB 0.245 42.313 42.059 0.015 0.000 1.136 245 L HN 0.708 nan 8.230 nan 0.000 0.492 246 A N 0.788 123.621 122.820 0.022 0.000 2.306 246 A HA 0.679 4.999 4.320 0.000 0.000 0.330 246 A C -2.437 175.182 177.584 0.059 0.000 1.146 246 A CA -1.501 50.550 52.037 0.023 0.000 0.827 246 A CB 0.272 19.253 19.000 -0.032 0.000 1.178 246 A HN -0.171 nan 8.150 nan 0.000 0.490 247 P HA 0.267 nan 4.420 nan 0.000 0.271 247 P C -0.799 176.627 177.300 0.210 0.000 1.218 247 P CA -0.166 63.048 63.100 0.190 0.000 0.780 247 P CB 0.703 32.566 31.700 0.271 0.000 0.901 248 R N 1.523 122.192 120.500 0.283 0.000 2.621 248 R HA 0.539 4.879 4.340 0.000 0.000 0.292 248 R C -1.717 174.843 176.300 0.433 0.000 0.969 248 R CA -0.837 55.458 56.100 0.325 0.000 0.887 248 R CB 1.612 32.064 30.300 0.253 0.000 1.180 248 R HN 0.232 nan 8.270 nan 0.000 0.450 249 V N 3.953 124.160 119.914 0.487 0.000 2.409 249 V HA 0.329 4.449 4.120 0.000 0.000 0.291 249 V C -0.581 175.761 176.094 0.413 0.000 1.020 249 V CA -0.863 61.699 62.300 0.437 0.000 0.848 249 V CB 1.471 33.554 31.823 0.434 0.000 0.990 249 V HN 0.792 nan 8.190 nan 0.000 0.430 250 N N 4.194 123.105 118.700 0.351 0.000 2.342 250 N HA 0.692 5.432 4.740 0.000 0.000 0.293 250 N C -1.435 174.184 175.510 0.183 0.000 1.026 250 N CA -0.464 52.752 53.050 0.276 0.000 0.857 250 N CB 1.487 40.160 38.487 0.310 0.000 1.256 250 N HN 0.517 nan 8.380 nan 0.000 0.484 251 L N 2.297 123.595 121.223 0.124 0.000 2.305 251 L HA 0.458 4.798 4.340 0.000 0.000 0.284 251 L C -0.084 176.722 176.870 -0.107 0.000 1.013 251 L CA -0.666 54.132 54.840 -0.071 0.000 0.819 251 L CB 1.737 43.728 42.059 -0.112 0.000 1.227 251 L HN 0.629 nan 8.230 nan 0.000 0.417 252 T N -0.342 114.113 114.554 -0.164 0.000 2.874 252 T HA 0.584 4.934 4.350 0.000 0.000 0.321 252 T C -0.247 174.377 174.700 -0.127 0.000 1.075 252 T CA -0.443 61.626 62.100 -0.053 0.000 0.966 252 T CB -0.226 68.692 68.868 0.083 0.000 1.001 252 T HN 0.056 nan 8.240 nan 0.000 0.476 253 F N 2.634 122.562 119.950 -0.036 0.000 2.412 253 F HA 0.617 5.144 4.527 0.000 0.000 0.348 253 F C 1.272 177.204 175.800 0.219 0.000 1.102 253 F CA -0.579 57.385 58.000 -0.061 0.000 1.196 253 F CB 0.972 39.578 39.000 -0.656 0.000 1.144 253 F HN 0.417 nan 8.300 nan 0.000 0.541 254 R N 0.886 121.796 120.500 0.683 0.000 2.774 254 R HA 0.482 4.822 4.340 0.000 0.000 0.272 254 R C -1.515 175.151 176.300 0.609 0.000 1.000 254 R CA -1.434 55.049 56.100 0.638 0.000 0.906 254 R CB 1.701 32.279 30.300 0.464 0.000 1.227 254 R HN 0.232 nan 8.270 nan 0.000 0.468 255 K N 2.153 122.783 120.400 0.384 0.000 2.316 255 K HA 0.370 4.690 4.320 0.000 0.000 0.267 255 K C -0.950 175.753 176.600 0.171 0.000 1.025 255 K CA -0.307 56.127 56.287 0.244 0.000 0.896 255 K CB 0.626 33.191 32.500 0.107 0.000 1.124 255 K HN 0.407 nan 8.250 nan 0.000 0.451 256 I N 5.747 126.412 120.570 0.158 0.000 2.392 256 I HA 0.302 4.472 4.170 0.000 0.000 0.295 256 I C 0.095 176.253 176.117 0.068 0.000 0.985 256 I CA -0.920 60.417 61.300 0.061 0.000 1.221 256 I CB 1.243 39.203 38.000 -0.067 0.000 1.366 256 I HN 0.545 nan 8.210 nan 0.000 0.467 257 L N 5.275 126.523 121.223 0.041 0.000 2.350 257 L HA 0.266 4.606 4.340 0.000 0.000 0.275 257 L C 0.419 177.311 176.870 0.037 0.000 1.099 257 L CA -0.645 54.218 54.840 0.039 0.000 0.808 257 L CB 0.944 43.018 42.059 0.026 0.000 1.149 257 L HN 0.379 nan 8.230 nan 0.000 0.442 258 L N 0.000 121.250 121.223 0.046 0.000 2.949 258 L HA 0.000 4.340 4.340 0.000 0.000 0.249 258 L CA 0.000 54.868 54.840 0.047 0.000 0.813 258 L CB 0.000 42.089 42.059 0.050 0.000 0.961 258 L HN 0.000 nan 8.230 nan 0.000 0.502