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 2f93_1_A DATA FIRST_RESID 3 DATA SEQUENCE GLTTLFWLGA IGMLVGTLAF AWAGRDAGSG ERRYYVTLVG ISGIAAVAYV DATA SEQUENCE VMALGVGWVP VAERTVFAPR YIDWILTTPL IVYFLGLLAG LDSREFGIVI DATA SEQUENCE TLNTVVMLAG FAGAMVPGIE RYALFGMGAV AFLGLVYYLV GPMTESASQR DATA SEQUENCE SSGIKSLYVR LRNLTVILWA IYPFIWLLGP PGVALLTPTV DVALIVYLDL DATA SEQUENCE VTKVGFGFIA LDAAATLRAE 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.887 174.900 -0.021 0.000 0.946 3 G CA 0.000 45.121 45.100 0.035 0.000 0.502 4 L N 0.280 121.487 121.223 -0.027 0.000 2.056 4 L HA -0.041 4.299 4.340 -0.000 0.000 0.207 4 L C 3.362 180.111 176.870 -0.203 0.000 1.078 4 L CA 2.234 56.914 54.840 -0.267 0.000 0.749 4 L CB -0.573 41.333 42.059 -0.255 0.000 0.901 4 L HN 0.828 nan 8.230 nan 0.000 0.433 5 T N -4.345 110.335 114.554 0.210 0.000 2.759 5 T HA -0.193 4.157 4.350 -0.000 0.000 0.269 5 T C 1.787 176.664 174.700 0.294 0.000 1.042 5 T CA 1.828 64.133 62.100 0.341 0.000 1.140 5 T CB -0.774 68.323 68.868 0.382 0.000 0.864 5 T HN 0.215 nan 8.240 nan 0.000 0.455 6 T N 2.242 116.928 114.554 0.221 0.000 2.746 6 T HA 0.138 4.488 4.350 -0.000 0.000 0.267 6 T C 1.912 176.693 174.700 0.135 0.000 1.039 6 T CA 1.101 63.336 62.100 0.225 0.000 1.142 6 T CB -0.469 68.469 68.868 0.116 0.000 0.866 6 T HN 0.295 nan 8.240 nan 0.000 0.444 7 L N -0.312 120.888 121.223 -0.038 0.000 2.056 7 L HA -0.030 4.310 4.340 -0.000 0.000 0.207 7 L C 2.318 179.149 176.870 -0.064 0.000 1.078 7 L CA 1.202 55.964 54.840 -0.131 0.000 0.749 7 L CB -0.538 41.333 42.059 -0.314 0.000 0.901 7 L HN 0.196 nan 8.230 nan 0.000 0.433 8 F N -1.088 118.868 119.950 0.011 0.000 2.134 8 F HA -0.201 4.326 4.527 -0.000 0.000 0.299 8 F C 2.176 177.970 175.800 -0.011 0.000 1.097 8 F CA 1.047 59.061 58.000 0.024 0.000 1.264 8 F CB -1.030 37.911 39.000 -0.098 0.000 1.001 8 F HN 0.063 nan 8.300 nan 0.000 0.479 9 W N 0.114 121.552 121.300 0.231 0.000 2.358 9 W HA -0.138 4.521 4.660 -0.000 0.000 0.303 9 W C 2.305 178.846 176.519 0.038 0.000 1.208 9 W CA 0.603 58.023 57.345 0.126 0.000 1.274 9 W CB -0.563 28.953 29.460 0.094 0.000 1.138 9 W HN -0.058 nan 8.180 nan 0.000 0.515 10 L N -0.326 121.034 121.223 0.229 0.000 2.083 10 L HA -0.132 4.208 4.340 -0.000 0.000 0.209 10 L C 2.667 179.516 176.870 -0.036 0.000 1.083 10 L CA 1.454 56.341 54.840 0.078 0.000 0.752 10 L CB -1.407 40.665 42.059 0.022 0.000 0.899 10 L HN 0.134 nan 8.230 nan 0.000 0.433 11 G N -0.534 108.153 108.800 -0.188 0.000 2.418 11 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.217 11 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.217 11 G C 1.776 176.449 174.900 -0.378 0.000 1.158 11 G CA 0.779 45.514 45.100 -0.608 0.000 0.771 11 G HN 0.463 nan 8.290 nan 0.000 0.545 12 A N 0.830 123.602 122.820 -0.080 0.000 1.877 12 A HA 0.024 4.344 4.320 -0.000 0.000 0.216 12 A C 2.412 180.074 177.584 0.130 0.000 1.186 12 A CA 1.366 53.480 52.037 0.129 0.000 0.620 12 A CB -0.378 18.770 19.000 0.246 0.000 0.822 12 A HN 0.381 nan 8.150 nan 0.000 0.443 13 I N -0.347 120.307 120.570 0.141 0.000 2.179 13 I HA -0.207 3.963 4.170 -0.000 0.000 0.242 13 I C 2.735 178.885 176.117 0.056 0.000 1.088 13 I CA 1.154 62.516 61.300 0.103 0.000 1.357 13 I CB -0.762 37.290 38.000 0.088 0.000 1.051 13 I HN 0.401 nan 8.210 nan 0.000 0.409 14 G N 0.937 109.753 108.800 0.027 0.000 2.446 14 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.217 14 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.217 14 G C 1.655 176.589 174.900 0.056 0.000 1.168 14 G CA 0.587 45.705 45.100 0.031 0.000 0.771 14 G HN 0.118 nan 8.290 nan 0.000 0.551 15 M N -0.095 119.538 119.600 0.055 0.000 2.132 15 M HA 0.062 4.541 4.480 -0.000 0.000 0.263 15 M C 2.495 178.843 176.300 0.080 0.000 1.065 15 M CA 0.773 56.133 55.300 0.101 0.000 1.122 15 M CB -1.192 31.493 32.600 0.141 0.000 1.365 15 M HN 0.292 nan 8.290 nan 0.000 0.411 16 L N 0.224 121.493 121.223 0.076 0.000 2.046 16 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 16 L C 2.308 179.187 176.870 0.014 0.000 1.077 16 L CA 1.482 56.358 54.840 0.060 0.000 0.747 16 L CB -0.770 41.334 42.059 0.076 0.000 0.896 16 L HN 0.019 nan 8.230 nan 0.000 0.432 17 V N 0.159 120.080 119.914 0.011 0.000 2.343 17 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 17 V C 2.594 178.631 176.094 -0.095 0.000 1.051 17 V CA 1.851 64.145 62.300 -0.010 0.000 1.036 17 V CB -1.529 30.309 31.823 0.025 0.000 0.654 17 V HN 0.654 nan 8.190 nan 0.000 0.451 18 G N -0.632 108.086 108.800 -0.137 0.000 2.421 18 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.216 18 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.216 18 G C 1.690 176.082 174.900 -0.847 0.000 1.171 18 G CA 1.502 46.265 45.100 -0.562 0.000 0.775 18 G HN 0.464 nan 8.290 nan 0.000 0.543 19 T N 1.635 116.051 114.554 -0.229 0.000 2.635 19 T HA -0.110 4.240 4.350 -0.000 0.000 0.267 19 T C 2.425 177.108 174.700 -0.028 0.000 1.040 19 T CA 1.225 63.320 62.100 -0.008 0.000 1.156 19 T CB -0.297 68.622 68.868 0.086 0.000 0.863 19 T HN 0.158 nan 8.240 nan 0.000 0.430 20 L N 0.657 121.852 121.223 -0.047 0.000 2.046 20 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 20 L C 3.075 179.961 176.870 0.026 0.000 1.077 20 L CA 1.222 56.070 54.840 0.014 0.000 0.747 20 L CB -0.744 41.313 42.059 -0.002 0.000 0.896 20 L HN 0.259 nan 8.230 nan 0.000 0.432 21 A N 0.201 122.943 122.820 -0.130 0.000 1.877 21 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 21 A C 1.986 179.600 177.584 0.051 0.000 1.186 21 A CA 1.482 53.472 52.037 -0.077 0.000 0.620 21 A CB -0.696 18.164 19.000 -0.233 0.000 0.822 21 A HN 0.287 nan 8.150 nan 0.000 0.443 22 F N 0.328 120.317 119.950 0.064 0.000 2.134 22 F HA -0.023 4.504 4.527 -0.000 0.000 0.299 22 F C 2.832 178.755 175.800 0.204 0.000 1.097 22 F CA 0.295 58.374 58.000 0.132 0.000 1.264 22 F CB -1.314 37.744 39.000 0.096 0.000 1.001 22 F HN 0.259 nan 8.300 nan 0.000 0.479 23 A N 0.513 123.529 122.820 0.327 0.000 1.883 23 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 23 A C 2.272 179.974 177.584 0.197 0.000 1.186 23 A CA 1.547 53.728 52.037 0.239 0.000 0.624 23 A CB -1.601 17.519 19.000 0.199 0.000 0.822 23 A HN 0.658 nan 8.150 nan 0.000 0.444 24 W N 0.721 122.051 121.300 0.049 0.000 2.355 24 W HA -0.150 4.510 4.660 -0.000 0.000 0.309 24 W C 2.266 178.779 176.519 -0.010 0.000 1.206 24 W CA 1.990 59.346 57.345 0.018 0.000 1.284 24 W CB -0.380 29.094 29.460 0.024 0.000 1.145 24 W HN 0.423 nan 8.180 nan 0.000 0.502 25 A N 0.856 123.762 122.820 0.143 0.000 2.024 25 A HA -0.105 4.215 4.320 -0.000 0.000 0.220 25 A C 2.118 179.444 177.584 -0.430 0.000 1.164 25 A CA 1.999 54.040 52.037 0.006 0.000 0.643 25 A CB -1.430 17.753 19.000 0.305 0.000 0.806 25 A HN 0.385 nan 8.150 nan 0.000 0.451 26 G N -0.509 107.961 108.800 -0.550 0.000 3.189 26 G HA2 0.114 4.074 3.960 -0.000 0.000 0.225 26 G HA3 0.114 4.074 3.960 -0.000 0.000 0.225 26 G C 1.335 175.931 174.900 -0.507 0.000 1.159 26 G CA 0.438 44.907 45.100 -1.052 0.000 0.763 26 G HN 0.740 nan 8.290 nan 0.000 0.549 27 R N 0.310 120.563 120.500 -0.412 0.000 2.103 27 R HA -0.064 4.276 4.340 -0.000 0.000 0.242 27 R C 0.398 176.531 176.300 -0.279 0.000 1.142 27 R CA 1.712 57.613 56.100 -0.332 0.000 0.960 27 R CB -0.260 29.745 30.300 -0.491 0.000 0.858 27 R HN 0.103 nan 8.270 nan 0.000 0.439 28 D N 0.794 121.008 120.400 -0.310 0.000 2.501 28 D HA 0.252 4.892 4.640 -0.000 0.000 0.226 28 D C -0.336 175.862 176.300 -0.170 0.000 1.198 28 D CA 0.030 53.905 54.000 -0.208 0.000 0.830 28 D CB 1.001 41.686 40.800 -0.191 0.000 1.014 28 D HN 0.375 nan 8.370 nan 0.000 0.496 29 A N 0.650 123.339 122.820 -0.219 0.000 2.498 29 A HA 0.488 4.808 4.320 -0.000 0.000 0.239 29 A C 1.143 178.720 177.584 -0.011 0.000 1.068 29 A CA 0.098 52.064 52.037 -0.117 0.000 0.766 29 A CB 0.424 19.338 19.000 -0.142 0.000 1.003 29 A HN 0.182 nan 8.150 nan 0.000 0.497 30 G N -0.096 108.729 108.800 0.041 0.000 2.651 30 G HA2 0.323 4.283 3.960 -0.000 0.000 0.260 30 G HA3 0.323 4.283 3.960 -0.000 0.000 0.260 30 G C 1.181 176.117 174.900 0.060 0.000 1.216 30 G CA 0.371 45.495 45.100 0.040 0.000 0.913 30 G HN 0.992 nan 8.290 nan 0.000 0.535 31 S N -0.943 114.783 115.700 0.044 0.000 2.442 31 S HA -0.044 4.426 4.470 -0.000 0.000 0.236 31 S C 2.182 176.819 174.600 0.062 0.000 1.007 31 S CA 1.796 60.023 58.200 0.045 0.000 0.965 31 S CB -0.444 62.773 63.200 0.028 0.000 0.773 31 S HN 0.821 nan 8.310 nan 0.000 0.504 32 G N -0.146 108.700 108.800 0.077 0.000 2.744 32 G HA2 0.142 4.102 3.960 -0.000 0.000 0.211 32 G HA3 0.142 4.102 3.960 -0.000 0.000 0.211 32 G C 1.202 176.214 174.900 0.186 0.000 1.146 32 G CA 0.000 45.160 45.100 0.099 0.000 0.787 32 G HN 0.590 nan 8.290 nan 0.000 0.534 33 E N -0.172 120.153 120.200 0.208 0.000 2.307 33 E HA 0.112 4.462 4.350 -0.000 0.000 0.195 33 E C 2.315 179.162 176.600 0.412 0.000 0.975 33 E CA -0.398 56.201 56.400 0.331 0.000 0.878 33 E CB 0.238 30.132 29.700 0.323 0.000 0.845 33 E HN 0.066 nan 8.360 nan 0.000 0.488 34 R N 1.971 122.640 120.500 0.281 0.000 2.168 34 R HA -0.203 4.137 4.340 -0.000 0.000 0.242 34 R C 2.040 178.463 176.300 0.206 0.000 1.123 34 R CA 1.962 58.205 56.100 0.238 0.000 0.928 34 R CB -0.322 30.048 30.300 0.117 0.000 0.873 34 R HN 0.036 nan 8.270 nan 0.000 0.434 35 R N -1.537 118.997 120.500 0.056 0.000 2.133 35 R HA -0.218 4.122 4.340 -0.000 0.000 0.247 35 R C 2.296 178.531 176.300 -0.107 0.000 1.151 35 R CA 2.017 58.077 56.100 -0.068 0.000 0.971 35 R CB -0.477 29.677 30.300 -0.244 0.000 0.866 35 R HN 0.366 nan 8.270 nan 0.000 0.447 36 Y N -1.095 119.175 120.300 -0.050 0.000 2.145 36 Y HA -0.240 4.310 4.550 -0.000 0.000 0.286 36 Y C 2.072 178.012 175.900 0.066 0.000 1.145 36 Y CA 1.464 59.486 58.100 -0.131 0.000 1.148 36 Y CB -0.624 37.609 38.460 -0.378 0.000 0.981 36 Y HN 0.048 nan 8.280 nan 0.000 0.507 37 Y N -1.102 119.364 120.300 0.278 0.000 2.181 37 Y HA -0.212 4.338 4.550 -0.000 0.000 0.288 37 Y C 2.502 178.511 175.900 0.181 0.000 1.146 37 Y CA 1.340 59.564 58.100 0.206 0.000 1.164 37 Y CB -0.981 37.573 38.460 0.157 0.000 0.982 37 Y HN -0.134 nan 8.280 nan 0.000 0.515 38 V N -0.829 119.267 119.914 0.304 0.000 2.343 38 V HA -0.302 3.818 4.120 -0.000 0.000 0.247 38 V C 2.170 178.383 176.094 0.197 0.000 1.051 38 V CA 2.361 64.789 62.300 0.214 0.000 1.036 38 V CB -1.082 30.832 31.823 0.152 0.000 0.654 38 V HN 0.443 nan 8.190 nan 0.000 0.451 39 T N 0.476 115.158 114.554 0.214 0.000 2.746 39 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 39 T C 1.894 176.715 174.700 0.201 0.000 1.039 39 T CA 1.497 63.743 62.100 0.243 0.000 1.142 39 T CB -0.298 68.780 68.868 0.349 0.000 0.866 39 T HN 0.302 nan 8.240 nan 0.000 0.444 40 L N 0.693 122.018 121.223 0.169 0.000 2.083 40 L HA -0.090 4.250 4.340 -0.000 0.000 0.209 40 L C 2.654 179.617 176.870 0.155 0.000 1.083 40 L CA 0.883 55.706 54.840 -0.030 0.000 0.752 40 L CB -0.707 41.119 42.059 -0.388 0.000 0.899 40 L HN 0.153 nan 8.230 nan 0.000 0.433 41 V N 0.197 120.263 119.914 0.253 0.000 2.343 41 V HA -0.214 3.906 4.120 -0.000 0.000 0.247 41 V C 2.591 178.808 176.094 0.205 0.000 1.051 41 V CA 2.021 64.494 62.300 0.289 0.000 1.036 41 V CB -1.118 30.852 31.823 0.246 0.000 0.654 41 V HN 0.577 nan 8.190 nan 0.000 0.451 42 G N -0.352 108.544 108.800 0.160 0.000 2.402 42 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.216 42 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.216 42 G C 1.572 176.539 174.900 0.112 0.000 1.162 42 G CA 0.882 46.054 45.100 0.119 0.000 0.777 42 G HN 0.472 nan 8.290 nan 0.000 0.539 43 I N 1.715 122.352 120.570 0.112 0.000 2.099 43 I HA -0.228 3.942 4.170 -0.000 0.000 0.239 43 I C 3.198 179.393 176.117 0.129 0.000 1.066 43 I CA 1.813 63.165 61.300 0.087 0.000 1.324 43 I CB -0.240 37.773 38.000 0.022 0.000 1.037 43 I HN 0.343 nan 8.210 nan 0.000 0.401 44 S N 0.496 116.313 115.700 0.197 0.000 2.428 44 S HA -0.020 4.450 4.470 -0.000 0.000 0.230 44 S C 2.112 176.821 174.600 0.182 0.000 1.014 44 S CA 0.699 59.036 58.200 0.229 0.000 0.957 44 S CB -0.945 62.457 63.200 0.338 0.000 0.784 44 S HN 0.480 nan 8.310 nan 0.000 0.499 45 G N 2.213 111.112 108.800 0.165 0.000 2.421 45 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.216 45 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.216 45 G C 1.405 176.368 174.900 0.104 0.000 1.171 45 G CA 0.919 46.096 45.100 0.129 0.000 0.775 45 G HN 0.545 nan 8.290 nan 0.000 0.543 46 I N 1.375 121.999 120.570 0.091 0.000 2.226 46 I HA -0.154 4.016 4.170 -0.000 0.000 0.245 46 I C 3.289 179.446 176.117 0.066 0.000 1.100 46 I CA 0.890 62.226 61.300 0.060 0.000 1.374 46 I CB -0.197 37.828 38.000 0.041 0.000 1.057 46 I HN 0.247 nan 8.210 nan 0.000 0.413 47 A N 0.841 123.729 122.820 0.113 0.000 1.902 47 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 47 A C 2.560 180.280 177.584 0.226 0.000 1.181 47 A CA 1.872 54.010 52.037 0.169 0.000 0.623 47 A CB -0.804 18.346 19.000 0.250 0.000 0.818 47 A HN 0.436 nan 8.150 nan 0.000 0.443 48 A N -0.514 122.422 122.820 0.193 0.000 1.908 48 A HA -0.045 4.275 4.320 -0.000 0.000 0.218 48 A C 2.247 179.910 177.584 0.131 0.000 1.181 48 A CA 1.921 54.068 52.037 0.183 0.000 0.627 48 A CB -1.004 18.081 19.000 0.141 0.000 0.818 48 A HN 0.413 nan 8.150 nan 0.000 0.445 49 V N -0.150 119.809 119.914 0.076 0.000 2.295 49 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 49 V C 3.079 179.150 176.094 -0.039 0.000 1.049 49 V CA 2.016 64.330 62.300 0.023 0.000 1.024 49 V CB -1.350 30.479 31.823 0.011 0.000 0.648 49 V HN 0.636 nan 8.190 nan 0.000 0.447 50 A N -1.130 121.645 122.820 -0.074 0.000 1.883 50 A HA -0.273 4.047 4.320 -0.000 0.000 0.217 50 A C 2.097 179.494 177.584 -0.313 0.000 1.186 50 A CA 2.181 54.090 52.037 -0.213 0.000 0.624 50 A CB -0.887 17.945 19.000 -0.280 0.000 0.822 50 A HN 0.589 nan 8.150 nan 0.000 0.444 51 Y N -0.459 119.746 120.300 -0.158 0.000 2.181 51 Y HA -0.174 4.376 4.550 -0.000 0.000 0.288 51 Y C 2.632 178.342 175.900 -0.317 0.000 1.146 51 Y CA 1.461 59.438 58.100 -0.206 0.000 1.164 51 Y CB -0.245 38.187 38.460 -0.045 0.000 0.982 51 Y HN 0.118 nan 8.280 nan 0.000 0.515 52 V N -1.111 118.740 119.914 -0.105 0.000 2.343 52 V HA -0.293 3.827 4.120 -0.000 0.000 0.247 52 V C 2.178 178.078 176.094 -0.324 0.000 1.051 52 V CA 1.633 63.764 62.300 -0.281 0.000 1.036 52 V CB -0.805 30.985 31.823 -0.055 0.000 0.654 52 V HN 0.231 nan 8.190 nan 0.000 0.451 53 V N -0.456 119.327 119.914 -0.219 0.000 2.287 53 V HA -0.360 3.759 4.120 -0.000 0.000 0.248 53 V C 2.363 178.314 176.094 -0.239 0.000 1.053 53 V CA 2.553 64.738 62.300 -0.190 0.000 1.027 53 V CB -0.580 31.152 31.823 -0.152 0.000 0.646 53 V HN 0.471 nan 8.190 nan 0.000 0.447 54 M N -0.404 118.961 119.600 -0.391 0.000 2.175 54 M HA -0.097 4.383 4.480 -0.000 0.000 0.264 54 M C 2.346 178.461 176.300 -0.308 0.000 1.063 54 M CA 1.848 56.843 55.300 -0.508 0.000 1.119 54 M CB -0.550 31.162 32.600 -1.481 0.000 1.377 54 M HN 0.397 nan 8.290 nan 0.000 0.415 55 A N 0.397 122.953 122.820 -0.439 0.000 2.019 55 A HA -0.084 4.236 4.320 -0.000 0.000 0.219 55 A C 1.922 179.326 177.584 -0.299 0.000 1.164 55 A CA 1.189 52.939 52.037 -0.479 0.000 0.644 55 A CB -0.798 17.238 19.000 -1.607 0.000 0.805 55 A HN 0.491 nan 8.150 nan 0.000 0.449 56 L N -0.978 120.088 121.223 -0.261 0.000 2.627 56 L HA 0.184 4.524 4.340 -0.000 0.000 0.233 56 L C 1.515 178.287 176.870 -0.163 0.000 1.144 56 L CA 0.432 55.209 54.840 -0.104 0.000 0.892 56 L CB -0.356 41.659 42.059 -0.073 0.000 1.039 56 L HN 0.565 nan 8.230 nan 0.000 0.442 57 G N 0.465 109.125 108.800 -0.233 0.000 2.160 57 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.244 57 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.244 57 G C -0.020 174.509 174.900 -0.619 0.000 1.022 57 G CA 0.092 44.757 45.100 -0.725 0.000 0.741 57 G HN 0.139 nan 8.290 nan 0.000 0.508 58 V N -0.562 119.210 119.914 -0.236 0.000 2.483 58 V HA 0.794 4.914 4.120 -0.000 0.000 0.295 58 V C 1.490 177.639 176.094 0.091 0.000 1.035 58 V CA 0.589 62.831 62.300 -0.097 0.000 0.896 58 V CB 1.280 33.055 31.823 -0.080 0.000 0.986 58 V HN 1.865 nan 8.190 nan 0.000 0.447 59 G N 2.961 111.833 108.800 0.119 0.000 2.157 59 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.248 59 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.248 59 G C -0.355 174.747 174.900 0.336 0.000 0.979 59 G CA -0.359 44.847 45.100 0.177 0.000 0.650 59 G HN 0.569 nan 8.290 nan 0.000 0.529 60 W N 0.163 121.483 121.300 0.033 0.000 2.356 60 W HA 0.568 5.227 4.660 -0.000 0.000 0.311 60 W C 0.292 176.755 176.519 -0.093 0.000 1.328 60 W CA -0.785 56.568 57.345 0.014 0.000 1.251 60 W CB 1.070 30.586 29.460 0.094 0.000 1.280 60 W HN 0.089 nan 8.180 nan 0.000 0.524 61 V N 6.647 126.543 119.914 -0.029 0.000 2.235 61 V HA 0.184 4.304 4.120 -0.000 0.000 0.266 61 V C -2.181 173.840 176.094 -0.122 0.000 1.055 61 V CA -1.801 60.465 62.300 -0.057 0.000 0.844 61 V CB 0.664 32.447 31.823 -0.067 0.000 1.097 61 V HN 0.259 nan 8.190 nan 0.000 0.453 62 P HA 0.327 nan 4.420 nan 0.000 0.266 62 P C -0.603 176.661 177.300 -0.059 0.000 1.586 62 P CA 0.237 63.300 63.100 -0.063 0.000 1.088 62 P CB 0.805 32.512 31.700 0.012 0.000 1.584 63 V N 1.913 121.774 119.914 -0.088 0.000 3.007 63 V HA 0.669 4.789 4.120 -0.000 0.000 0.311 63 V C 0.489 176.532 176.094 -0.085 0.000 1.120 63 V CA -0.761 61.493 62.300 -0.077 0.000 0.980 63 V CB 1.760 33.534 31.823 -0.082 0.000 1.033 63 V HN 0.525 nan 8.190 nan 0.000 0.429 64 A N 2.530 125.309 122.820 -0.068 0.000 2.822 64 A HA -0.199 4.121 4.320 -0.000 0.000 0.287 64 A C 0.784 178.329 177.584 -0.064 0.000 1.479 64 A CA 1.441 53.438 52.037 -0.066 0.000 0.779 64 A CB -2.029 16.922 19.000 -0.081 0.000 1.022 64 A HN 1.439 nan 8.150 nan 0.000 0.532 65 E N -2.973 117.195 120.200 -0.055 0.000 3.070 65 E HA -0.314 4.036 4.350 -0.000 0.000 0.285 65 E C 0.264 176.826 176.600 -0.063 0.000 0.972 65 E CA 1.507 57.878 56.400 -0.048 0.000 0.915 65 E CB -1.631 28.047 29.700 -0.037 0.000 1.466 65 E HN 1.255 nan 8.360 nan 0.000 0.432 66 R N -1.021 119.426 120.500 -0.089 0.000 2.855 66 R HA 0.733 5.073 4.340 -0.000 0.000 0.266 66 R C -0.880 175.328 176.300 -0.153 0.000 1.034 66 R CA -0.941 55.088 56.100 -0.117 0.000 0.944 66 R CB 1.521 31.733 30.300 -0.145 0.000 1.219 66 R HN -0.122 nan 8.270 nan 0.000 0.474 67 T N 1.405 115.835 114.554 -0.206 0.000 2.847 67 T HA 0.438 4.788 4.350 -0.000 0.000 0.291 67 T C -0.364 174.011 174.700 -0.542 0.000 0.998 67 T CA -0.712 61.179 62.100 -0.348 0.000 0.967 67 T CB 1.372 70.037 68.868 -0.339 0.000 0.954 67 T HN 0.530 nan 8.240 nan 0.000 0.441 68 V N 0.288 119.856 119.914 -0.576 0.000 3.046 68 V HA 0.888 5.008 4.120 -0.000 0.000 0.316 68 V C -1.447 174.208 176.094 -0.731 0.000 1.104 68 V CA -1.267 60.740 62.300 -0.488 0.000 1.006 68 V CB 1.690 33.431 31.823 -0.136 0.000 1.058 68 V HN 0.681 nan 8.190 nan 0.000 0.440 69 F N 1.291 121.232 119.950 -0.014 0.000 2.445 69 F HA 0.793 5.320 4.527 -0.000 0.000 0.348 69 F C 1.182 176.944 175.800 -0.063 0.000 1.125 69 F CA -0.054 57.869 58.000 -0.129 0.000 0.983 69 F CB 1.621 40.428 39.000 -0.322 0.000 1.198 69 F HN 0.769 nan 8.300 nan 0.000 0.436 70 A N 4.423 127.349 122.820 0.177 0.000 1.908 70 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 70 A C -0.545 177.044 177.584 0.009 0.000 1.181 70 A CA 1.657 53.837 52.037 0.238 0.000 0.627 70 A CB -1.462 17.667 19.000 0.215 0.000 0.818 70 A HN 0.571 nan 8.150 nan 0.000 0.445 71 P HA -0.173 nan 4.420 nan 0.000 0.218 71 P C 1.677 178.712 177.300 -0.440 0.000 1.148 71 P CA 1.350 64.297 63.100 -0.255 0.000 0.822 71 P CB -0.138 31.394 31.700 -0.279 0.000 0.784 72 R N -0.662 119.480 120.500 -0.597 0.000 2.080 72 R HA -0.195 4.145 4.340 -0.000 0.000 0.236 72 R C 1.932 177.444 176.300 -1.314 0.000 1.137 72 R CA 1.820 57.311 56.100 -1.015 0.000 0.943 72 R CB -0.948 28.642 30.300 -1.184 0.000 0.846 72 R HN 0.142 nan 8.270 nan 0.000 0.431 73 Y N 0.577 120.459 120.300 -0.697 0.000 2.293 73 Y HA -0.117 4.433 4.550 -0.000 0.000 0.291 73 Y C 2.279 177.901 175.900 -0.462 0.000 1.137 73 Y CA 0.510 58.287 58.100 -0.537 0.000 1.202 73 Y CB -0.143 38.253 38.460 -0.105 0.000 0.990 73 Y HN 0.088 nan 8.280 nan 0.000 0.537 74 I N 0.127 120.464 120.570 -0.389 0.000 2.252 74 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 74 I C 2.297 178.284 176.117 -0.216 0.000 1.102 74 I CA 1.458 62.540 61.300 -0.364 0.000 1.385 74 I CB -1.191 36.624 38.000 -0.308 0.000 1.064 74 I HN 0.279 nan 8.210 nan 0.000 0.414 75 D N 0.644 120.905 120.400 -0.232 0.000 2.103 75 D HA -0.264 4.376 4.640 -0.000 0.000 0.190 75 D C 2.152 178.479 176.300 0.045 0.000 0.997 75 D CA 1.664 55.596 54.000 -0.114 0.000 0.833 75 D CB -0.238 40.456 40.800 -0.176 0.000 0.961 75 D HN 0.239 nan 8.370 nan 0.000 0.447 76 W N 1.067 122.263 121.300 -0.174 0.000 2.318 76 W HA -0.085 4.575 4.660 -0.000 0.000 0.313 76 W C 2.719 179.144 176.519 -0.157 0.000 1.221 76 W CA 0.234 57.463 57.345 -0.194 0.000 1.266 76 W CB -1.320 28.023 29.460 -0.196 0.000 1.150 76 W HN 0.099 nan 8.180 nan 0.000 0.496 77 I N -0.255 120.373 120.570 0.097 0.000 2.335 77 I HA -0.322 3.848 4.170 -0.000 0.000 0.251 77 I C 2.141 178.258 176.117 -0.001 0.000 1.129 77 I CA 1.328 62.638 61.300 0.017 0.000 1.402 77 I CB -0.562 37.396 38.000 -0.071 0.000 1.069 77 I HN -0.081 nan 8.210 nan 0.000 0.424 78 L N -0.684 120.533 121.223 -0.010 0.000 2.298 78 L HA -0.028 4.312 4.340 -0.000 0.000 0.209 78 L C 2.597 179.473 176.870 0.010 0.000 1.084 78 L CA 1.208 56.041 54.840 -0.011 0.000 0.816 78 L CB -0.636 41.406 42.059 -0.028 0.000 0.967 78 L HN 0.325 nan 8.230 nan 0.000 0.460 79 T N -4.413 110.155 114.554 0.024 0.000 3.010 79 T HA -0.096 4.254 4.350 -0.000 0.000 0.252 79 T C 1.949 176.660 174.700 0.019 0.000 1.047 79 T CA 1.001 63.118 62.100 0.027 0.000 1.140 79 T CB -0.613 68.279 68.868 0.040 0.000 0.885 79 T HN 0.328 nan 8.240 nan 0.000 0.464 80 T N 0.939 115.481 114.554 -0.021 0.000 2.788 80 T HA 0.003 4.353 4.350 -0.000 0.000 0.268 80 T C -0.119 174.684 174.700 0.171 0.000 1.044 80 T CA 1.019 63.125 62.100 0.011 0.000 1.139 80 T CB -1.671 67.041 68.868 -0.259 0.000 0.867 80 T HN 0.366 nan 8.240 nan 0.000 0.454 81 P HA 0.082 nan 4.420 nan 0.000 0.221 81 P C 1.659 179.052 177.300 0.155 0.000 1.150 81 P CA 0.665 63.843 63.100 0.131 0.000 0.800 81 P CB -0.219 31.519 31.700 0.063 0.000 0.787 82 L N -1.084 120.215 121.223 0.127 0.000 2.156 82 L HA -0.043 4.297 4.340 -0.000 0.000 0.208 82 L C 2.720 179.729 176.870 0.231 0.000 1.095 82 L CA 0.922 55.870 54.840 0.181 0.000 0.770 82 L CB -0.625 41.504 42.059 0.117 0.000 0.914 82 L HN -0.137 nan 8.230 nan 0.000 0.439 83 I N -0.873 119.773 120.570 0.127 0.000 2.252 83 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 83 I C 2.400 178.618 176.117 0.168 0.000 1.102 83 I CA 0.881 62.181 61.300 -0.001 0.000 1.385 83 I CB -0.154 37.796 38.000 -0.083 0.000 1.064 83 I HN -0.005 nan 8.210 nan 0.000 0.414 84 V N 0.228 120.277 119.914 0.225 0.000 2.427 84 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 84 V C 2.286 178.600 176.094 0.367 0.000 1.051 84 V CA 1.742 64.183 62.300 0.236 0.000 1.048 84 V CB -0.791 31.165 31.823 0.221 0.000 0.666 84 V HN 0.423 nan 8.190 nan 0.000 0.456 85 Y N 0.254 120.697 120.300 0.239 0.000 2.181 85 Y HA -0.267 4.283 4.550 -0.000 0.000 0.288 85 Y C 2.210 178.299 175.900 0.314 0.000 1.146 85 Y CA 1.537 59.779 58.100 0.236 0.000 1.164 85 Y CB -0.585 37.888 38.460 0.022 0.000 0.982 85 Y HN 0.277 nan 8.280 nan 0.000 0.515 86 F N -0.005 119.993 119.950 0.079 0.000 2.102 86 F HA -0.244 4.283 4.527 -0.000 0.000 0.298 86 F C 2.038 177.955 175.800 0.195 0.000 1.105 86 F CA 1.820 59.857 58.000 0.063 0.000 1.239 86 F CB -0.392 38.747 39.000 0.231 0.000 0.991 86 F HN 0.035 nan 8.300 nan 0.000 0.474 87 L N -0.261 121.302 121.223 0.566 0.000 2.083 87 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 87 L C 2.780 179.852 176.870 0.337 0.000 1.083 87 L CA 1.310 56.445 54.840 0.491 0.000 0.752 87 L CB -1.499 40.782 42.059 0.370 0.000 0.899 87 L HN 0.334 nan 8.230 nan 0.000 0.433 88 G N -0.097 108.857 108.800 0.258 0.000 2.422 88 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.218 88 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.218 88 G C 1.644 176.533 174.900 -0.020 0.000 1.146 88 G CA 0.414 45.536 45.100 0.036 0.000 0.769 88 G HN 0.207 nan 8.290 nan 0.000 0.547 89 L N -0.171 121.104 121.223 0.086 0.000 2.046 89 L HA -0.001 4.339 4.340 -0.000 0.000 0.208 89 L C 2.920 179.809 176.870 0.032 0.000 1.077 89 L CA 0.591 55.408 54.840 -0.039 0.000 0.747 89 L CB -0.352 41.398 42.059 -0.515 0.000 0.896 89 L HN 0.192 nan 8.230 nan 0.000 0.432 90 L N -0.441 120.827 121.223 0.075 0.000 2.046 90 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 90 L C 2.741 179.563 176.870 -0.080 0.000 1.077 90 L CA 1.226 56.091 54.840 0.042 0.000 0.747 90 L CB -0.635 41.508 42.059 0.142 0.000 0.896 90 L HN 0.250 nan 8.230 nan 0.000 0.432 91 A N -0.462 122.244 122.820 -0.190 0.000 2.119 91 A HA 0.105 4.425 4.320 -0.000 0.000 0.217 91 A C 1.664 179.079 177.584 -0.283 0.000 1.153 91 A CA 0.951 52.736 52.037 -0.419 0.000 0.692 91 A CB -0.597 18.048 19.000 -0.592 0.000 0.799 91 A HN 0.569 nan 8.150 nan 0.000 0.458 92 G N -0.897 107.783 108.800 -0.200 0.000 2.212 92 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.255 92 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.255 92 G C -0.019 174.752 174.900 -0.215 0.000 1.062 92 G CA 0.202 45.210 45.100 -0.154 0.000 0.815 92 G HN 0.452 nan 8.290 nan 0.000 0.497 93 L N 0.370 121.352 121.223 -0.401 0.000 2.452 93 L HA 0.438 4.778 4.340 -0.000 0.000 0.267 93 L C 1.001 177.678 176.870 -0.321 0.000 1.188 93 L CA -0.226 54.295 54.840 -0.532 0.000 0.821 93 L CB 0.296 41.706 42.059 -1.082 0.000 1.102 93 L HN 0.500 nan 8.230 nan 0.000 0.470 94 D N -0.393 119.908 120.400 -0.165 0.000 2.478 94 D HA 0.194 4.834 4.640 -0.000 0.000 0.263 94 D C 0.778 177.168 176.300 0.152 0.000 1.153 94 D CA -0.710 53.306 54.000 0.026 0.000 1.038 94 D CB 0.792 41.597 40.800 0.008 0.000 1.120 94 D HN 0.328 nan 8.370 nan 0.000 0.564 95 S N -0.756 115.061 115.700 0.196 0.000 2.365 95 S HA -0.244 4.226 4.470 -0.000 0.000 0.225 95 S C 1.730 176.424 174.600 0.157 0.000 1.039 95 S CA 1.739 60.069 58.200 0.217 0.000 1.033 95 S CB -0.431 62.837 63.200 0.114 0.000 0.887 95 S HN 0.573 nan 8.310 nan 0.000 0.447 96 R N 1.663 122.210 120.500 0.079 0.000 2.080 96 R HA -0.112 4.228 4.340 -0.000 0.000 0.236 96 R C 1.905 178.218 176.300 0.022 0.000 1.137 96 R CA 2.083 58.209 56.100 0.043 0.000 0.943 96 R CB -0.808 29.506 30.300 0.024 0.000 0.846 96 R HN 0.532 nan 8.270 nan 0.000 0.431 97 E N -0.892 119.299 120.200 -0.015 0.000 2.110 97 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 97 E C 1.905 178.455 176.600 -0.084 0.000 0.988 97 E CA 1.294 57.640 56.400 -0.089 0.000 0.804 97 E CB -0.269 29.337 29.700 -0.157 0.000 0.745 97 E HN 0.258 nan 8.360 nan 0.000 0.458 98 F N 0.886 120.825 119.950 -0.019 0.000 2.134 98 F HA -0.077 4.449 4.527 -0.000 0.000 0.299 98 F C 2.513 178.299 175.800 -0.024 0.000 1.097 98 F CA 1.472 59.475 58.000 0.005 0.000 1.264 98 F CB -0.976 38.055 39.000 0.052 0.000 1.001 98 F HN 0.057 nan 8.300 nan 0.000 0.479 99 G N 0.067 108.969 108.800 0.170 0.000 2.442 99 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.219 99 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.219 99 G C 1.838 176.737 174.900 -0.001 0.000 1.141 99 G CA 1.120 46.261 45.100 0.067 0.000 0.763 99 G HN 0.364 nan 8.290 nan 0.000 0.554 100 I N 0.934 121.464 120.570 -0.067 0.000 2.142 100 I HA -0.173 3.997 4.170 -0.000 0.000 0.240 100 I C 2.956 178.931 176.117 -0.236 0.000 1.078 100 I CA 1.393 62.577 61.300 -0.193 0.000 1.343 100 I CB -0.363 37.417 38.000 -0.366 0.000 1.046 100 I HN 0.189 nan 8.210 nan 0.000 0.405 101 V N -1.175 118.606 119.914 -0.221 0.000 2.548 101 V HA -0.152 3.968 4.120 -0.000 0.000 0.249 101 V C 2.294 178.392 176.094 0.007 0.000 1.055 101 V CA 1.193 63.411 62.300 -0.135 0.000 1.065 101 V CB -0.721 31.059 31.823 -0.071 0.000 0.681 101 V HN 0.253 nan 8.190 nan 0.000 0.462 102 I N 1.311 121.912 120.570 0.052 0.000 2.353 102 I HA -0.136 4.034 4.170 -0.000 0.000 0.248 102 I C 2.611 178.752 176.117 0.039 0.000 1.119 102 I CA 1.929 63.272 61.300 0.073 0.000 1.417 102 I CB -1.675 36.368 38.000 0.071 0.000 1.078 102 I HN 0.352 nan 8.210 nan 0.000 0.421 103 T N 1.778 116.338 114.554 0.010 0.000 2.674 103 T HA -0.103 4.247 4.350 -0.000 0.000 0.265 103 T C 2.164 176.873 174.700 0.015 0.000 1.039 103 T CA 1.162 63.266 62.100 0.006 0.000 1.150 103 T CB -0.340 68.522 68.868 -0.011 0.000 0.864 103 T HN 0.206 nan 8.240 nan 0.000 0.427 104 L N 1.522 122.747 121.223 0.003 0.000 2.012 104 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 104 L C 2.779 179.694 176.870 0.074 0.000 1.073 104 L CA 1.281 56.141 54.840 0.033 0.000 0.748 104 L CB -0.709 41.365 42.059 0.025 0.000 0.891 104 L HN 0.357 nan 8.230 nan 0.000 0.431 105 N N -0.230 118.527 118.700 0.095 0.000 2.104 105 N HA -0.190 4.550 4.740 -0.000 0.000 0.190 105 N C 1.665 177.234 175.510 0.098 0.000 1.024 105 N CA 2.183 55.321 53.050 0.147 0.000 0.853 105 N CB 0.021 38.616 38.487 0.181 0.000 1.008 105 N HN 0.275 nan 8.380 nan 0.000 0.424 106 T N 0.792 115.386 114.554 0.068 0.000 2.788 106 T HA -0.063 4.287 4.350 -0.000 0.000 0.268 106 T C 2.061 176.788 174.700 0.045 0.000 1.044 106 T CA 1.047 63.177 62.100 0.049 0.000 1.139 106 T CB -0.231 68.657 68.868 0.034 0.000 0.867 106 T HN 0.051 nan 8.240 nan 0.000 0.454 107 V N 1.217 121.154 119.914 0.039 0.000 2.295 107 V HA -0.164 3.956 4.120 -0.000 0.000 0.246 107 V C 2.651 178.753 176.094 0.012 0.000 1.049 107 V CA 1.318 63.632 62.300 0.024 0.000 1.024 107 V CB -0.758 31.076 31.823 0.018 0.000 0.648 107 V HN 0.315 nan 8.190 nan 0.000 0.447 108 V N -0.334 119.595 119.914 0.026 0.000 2.252 108 V HA -0.339 3.781 4.120 -0.000 0.000 0.249 108 V C 2.520 178.605 176.094 -0.014 0.000 1.056 108 V CA 2.303 64.598 62.300 -0.009 0.000 1.022 108 V CB -0.648 31.212 31.823 0.062 0.000 0.641 108 V HN 0.421 nan 8.190 nan 0.000 0.445 109 M N -0.932 118.691 119.600 0.038 0.000 2.132 109 M HA -0.080 4.400 4.480 -0.000 0.000 0.263 109 M C 2.203 178.592 176.300 0.148 0.000 1.065 109 M CA 1.695 57.061 55.300 0.110 0.000 1.122 109 M CB -1.273 31.387 32.600 0.099 0.000 1.365 109 M HN 0.268 nan 8.290 nan 0.000 0.411 110 L N -0.191 121.096 121.223 0.107 0.000 2.083 110 L HA -0.152 4.188 4.340 -0.000 0.000 0.209 110 L C 2.739 179.681 176.870 0.119 0.000 1.083 110 L CA 1.047 55.976 54.840 0.150 0.000 0.752 110 L CB -0.881 41.238 42.059 0.100 0.000 0.899 110 L HN 0.271 nan 8.230 nan 0.000 0.433 111 A N 0.333 123.169 122.820 0.027 0.000 1.877 111 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 111 A C 2.394 179.929 177.584 -0.081 0.000 1.186 111 A CA 1.758 53.764 52.037 -0.052 0.000 0.620 111 A CB -1.228 17.696 19.000 -0.127 0.000 0.822 111 A HN 0.434 nan 8.150 nan 0.000 0.443 112 G N -1.423 107.338 108.800 -0.065 0.000 2.422 112 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.218 112 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.218 112 G C 1.421 176.328 174.900 0.012 0.000 1.146 112 G CA 1.153 46.224 45.100 -0.049 0.000 0.769 112 G HN 0.457 nan 8.290 nan 0.000 0.547 113 F N 2.505 122.362 119.950 -0.154 0.000 2.084 113 F HA 0.147 4.674 4.527 -0.000 0.000 0.296 113 F C 2.738 178.410 175.800 -0.215 0.000 1.111 113 F CA 1.100 58.920 58.000 -0.299 0.000 1.224 113 F CB -0.698 38.270 39.000 -0.052 0.000 0.991 113 F HN 0.217 nan 8.300 nan 0.000 0.471 114 A N 0.399 123.081 122.820 -0.231 0.000 1.883 114 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 114 A C 2.518 179.983 177.584 -0.197 0.000 1.186 114 A CA 1.848 53.701 52.037 -0.307 0.000 0.624 114 A CB -1.838 17.082 19.000 -0.133 0.000 0.822 114 A HN 0.537 nan 8.150 nan 0.000 0.444 115 G N -0.662 108.110 108.800 -0.046 0.000 2.422 115 G HA2 0.010 3.970 3.960 -0.000 0.000 0.218 115 G HA3 0.010 3.970 3.960 -0.000 0.000 0.218 115 G C 1.665 176.658 174.900 0.156 0.000 1.146 115 G CA 1.367 46.544 45.100 0.130 0.000 0.769 115 G HN 0.851 nan 8.290 nan 0.000 0.547 116 A N 0.147 123.002 122.820 0.058 0.000 2.067 116 A HA 0.155 4.475 4.320 -0.000 0.000 0.219 116 A C 2.142 179.571 177.584 -0.259 0.000 1.158 116 A CA 1.392 53.308 52.037 -0.203 0.000 0.661 116 A CB -0.163 18.525 19.000 -0.520 0.000 0.801 116 A HN 0.321 nan 8.150 nan 0.000 0.452 117 M N -0.463 118.961 119.600 -0.292 0.000 2.428 117 M HA 0.223 4.703 4.480 -0.000 0.000 0.239 117 M C -0.157 176.021 176.300 -0.203 0.000 1.121 117 M CA 0.370 55.504 55.300 -0.277 0.000 1.019 117 M CB 0.031 32.385 32.600 -0.411 0.000 1.485 117 M HN 0.021 nan 8.290 nan 0.000 0.484 118 V N 4.510 124.324 119.914 -0.168 0.000 2.347 118 V HA 0.343 4.462 4.120 -0.000 0.000 0.280 118 V C -2.007 174.014 176.094 -0.122 0.000 1.021 118 V CA -1.381 60.844 62.300 -0.126 0.000 0.847 118 V CB 1.627 33.392 31.823 -0.096 0.000 0.990 118 V HN 0.131 nan 8.190 nan 0.000 0.444 119 P HA 0.517 nan 4.420 nan 0.000 0.278 119 P C 0.122 177.381 177.300 -0.069 0.000 1.238 119 P CA 0.493 63.537 63.100 -0.094 0.000 0.794 119 P CB 1.575 33.230 31.700 -0.076 0.000 0.955 120 G N 2.242 111.007 108.800 -0.058 0.000 2.707 120 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.686 120 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.686 120 G C 0.498 175.399 174.900 0.001 0.000 1.315 120 G CA -0.217 44.874 45.100 -0.015 0.000 0.832 120 G HN 0.500 nan 8.290 nan 0.000 0.573 121 I N -1.425 119.196 120.570 0.085 0.000 2.623 121 I HA -0.021 4.149 4.170 -0.000 0.000 0.261 121 I C 1.966 178.177 176.117 0.157 0.000 1.204 121 I CA 2.493 63.917 61.300 0.207 0.000 1.444 121 I CB -0.421 37.695 38.000 0.194 0.000 1.094 121 I HN 0.796 nan 8.210 nan 0.000 0.451 122 E N 2.487 122.725 120.200 0.063 0.000 2.265 122 E HA -0.277 4.073 4.350 -0.000 0.000 0.196 122 E C 2.298 178.916 176.600 0.031 0.000 0.996 122 E CA 1.157 57.586 56.400 0.049 0.000 0.832 122 E CB -0.101 29.609 29.700 0.016 0.000 0.756 122 E HN 0.791 nan 8.360 nan 0.000 0.491 123 R N -0.687 119.787 120.500 -0.043 0.000 2.189 123 R HA -0.148 4.192 4.340 -0.000 0.000 0.223 123 R C 1.341 177.639 176.300 -0.003 0.000 1.092 123 R CA 1.274 57.343 56.100 -0.053 0.000 0.989 123 R CB -0.560 29.656 30.300 -0.140 0.000 0.876 123 R HN 0.201 nan 8.270 nan 0.000 0.457 124 Y N 1.080 121.494 120.300 0.189 0.000 2.457 124 Y HA 0.156 4.706 4.550 -0.000 0.000 0.292 124 Y C 2.679 178.678 175.900 0.164 0.000 1.125 124 Y CA 0.652 58.867 58.100 0.191 0.000 1.254 124 Y CB -0.182 38.349 38.460 0.118 0.000 1.012 124 Y HN 0.231 nan 8.280 nan 0.000 0.555 125 A N -0.132 122.818 122.820 0.217 0.000 1.897 125 A HA -0.076 4.244 4.320 -0.000 0.000 0.215 125 A C 2.173 179.804 177.584 0.078 0.000 1.181 125 A CA 1.124 53.241 52.037 0.133 0.000 0.620 125 A CB -0.928 18.125 19.000 0.088 0.000 0.821 125 A HN 0.428 nan 8.150 nan 0.000 0.443 126 L N -1.906 119.350 121.223 0.054 0.000 2.046 126 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 126 L C 2.458 179.281 176.870 -0.079 0.000 1.077 126 L CA 1.595 56.427 54.840 -0.012 0.000 0.747 126 L CB -0.547 41.503 42.059 -0.015 0.000 0.896 126 L HN 0.523 nan 8.230 nan 0.000 0.432 127 F N 0.945 120.755 119.950 -0.234 0.000 2.095 127 F HA -0.161 4.366 4.527 -0.000 0.000 0.298 127 F C 2.242 177.909 175.800 -0.221 0.000 1.104 127 F CA 1.627 59.365 58.000 -0.436 0.000 1.232 127 F CB -0.655 38.054 39.000 -0.485 0.000 0.987 127 F HN -0.006 nan 8.300 nan 0.000 0.475 128 G N 0.570 109.385 108.800 0.024 0.000 2.440 128 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.218 128 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.218 128 G C 1.738 176.558 174.900 -0.132 0.000 1.154 128 G CA 0.970 46.053 45.100 -0.029 0.000 0.767 128 G HN 0.510 nan 8.290 nan 0.000 0.552 129 M N 0.909 120.447 119.600 -0.104 0.000 2.108 129 M HA 0.018 4.498 4.480 -0.000 0.000 0.261 129 M C 2.564 178.781 176.300 -0.139 0.000 1.066 129 M CA 2.167 57.414 55.300 -0.089 0.000 1.107 129 M CB -0.366 32.200 32.600 -0.058 0.000 1.356 129 M HN 0.196 nan 8.290 nan 0.000 0.406 130 G N -0.564 108.088 108.800 -0.247 0.000 2.402 130 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.216 130 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.216 130 G C 1.514 176.237 174.900 -0.296 0.000 1.162 130 G CA 0.853 45.787 45.100 -0.277 0.000 0.777 130 G HN 0.641 nan 8.290 nan 0.000 0.539 131 A N 0.185 122.702 122.820 -0.505 0.000 1.902 131 A HA 0.050 4.370 4.320 -0.000 0.000 0.217 131 A C 2.605 180.147 177.584 -0.070 0.000 1.181 131 A CA 1.918 53.727 52.037 -0.380 0.000 0.623 131 A CB -0.627 18.059 19.000 -0.523 0.000 0.818 131 A HN 0.260 nan 8.150 nan 0.000 0.443 132 V N -0.222 119.649 119.914 -0.070 0.000 2.307 132 V HA -0.209 3.911 4.120 -0.000 0.000 0.245 132 V C 3.056 179.167 176.094 0.029 0.000 1.045 132 V CA 1.823 64.120 62.300 -0.005 0.000 1.024 132 V CB -1.281 30.535 31.823 -0.012 0.000 0.651 132 V HN 0.611 nan 8.190 nan 0.000 0.449 133 A N -0.311 122.523 122.820 0.024 0.000 1.940 133 A HA -0.269 4.051 4.320 -0.000 0.000 0.219 133 A C 2.118 179.770 177.584 0.114 0.000 1.176 133 A CA 2.123 54.195 52.037 0.058 0.000 0.631 133 A CB -0.758 18.267 19.000 0.041 0.000 0.814 133 A HN 0.525 nan 8.150 nan 0.000 0.446 134 F N 0.646 120.580 119.950 -0.027 0.000 2.134 134 F HA -0.140 4.387 4.527 -0.000 0.000 0.299 134 F C 1.890 177.722 175.800 0.054 0.000 1.097 134 F CA 1.619 59.628 58.000 0.015 0.000 1.264 134 F CB -0.317 38.661 39.000 -0.036 0.000 1.001 134 F HN 0.147 nan 8.300 nan 0.000 0.479 135 L N -0.373 120.839 121.223 -0.018 0.000 2.083 135 L HA -0.138 4.202 4.340 -0.000 0.000 0.209 135 L C 2.770 179.615 176.870 -0.042 0.000 1.083 135 L CA 1.263 56.051 54.840 -0.087 0.000 0.752 135 L CB -1.599 40.468 42.059 0.014 0.000 0.899 135 L HN 0.330 nan 8.230 nan 0.000 0.433 136 G N 0.230 109.051 108.800 0.035 0.000 2.418 136 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.217 136 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.217 136 G C 1.576 176.625 174.900 0.248 0.000 1.158 136 G CA 0.651 45.843 45.100 0.154 0.000 0.771 136 G HN 0.223 nan 8.290 nan 0.000 0.545 137 L N 0.892 122.169 121.223 0.090 0.000 2.046 137 L HA 0.016 4.356 4.340 -0.000 0.000 0.208 137 L C 2.865 179.707 176.870 -0.047 0.000 1.077 137 L CA 1.436 56.310 54.840 0.058 0.000 0.747 137 L CB -0.574 41.494 42.059 0.014 0.000 0.896 137 L HN 0.071 nan 8.230 nan 0.000 0.432 138 V N -0.740 119.019 119.914 -0.257 0.000 2.343 138 V HA -0.327 3.792 4.120 -0.000 0.000 0.247 138 V C 2.331 178.363 176.094 -0.104 0.000 1.051 138 V CA 2.009 64.146 62.300 -0.271 0.000 1.036 138 V CB -1.054 30.527 31.823 -0.405 0.000 0.654 138 V HN 0.677 nan 8.190 nan 0.000 0.451 139 Y N 0.214 120.436 120.300 -0.131 0.000 2.128 139 Y HA -0.320 4.230 4.550 -0.000 0.000 0.284 139 Y C 2.353 178.149 175.900 -0.174 0.000 1.154 139 Y CA 1.769 59.778 58.100 -0.152 0.000 1.149 139 Y CB -0.696 37.649 38.460 -0.191 0.000 0.976 139 Y HN 0.307 nan 8.280 nan 0.000 0.505 140 Y N -0.026 120.095 120.300 -0.298 0.000 2.181 140 Y HA -0.240 4.310 4.550 -0.000 0.000 0.288 140 Y C 2.484 178.231 175.900 -0.255 0.000 1.146 140 Y CA 1.909 59.805 58.100 -0.340 0.000 1.164 140 Y CB -0.571 37.822 38.460 -0.112 0.000 0.982 140 Y HN 0.143 nan 8.280 nan 0.000 0.515 141 L N -1.393 119.814 121.223 -0.026 0.000 2.046 141 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 141 L C 2.016 178.882 176.870 -0.006 0.000 1.077 141 L CA 0.906 55.748 54.840 0.004 0.000 0.747 141 L CB -0.554 41.454 42.059 -0.084 0.000 0.896 141 L HN 0.075 nan 8.230 nan 0.000 0.432 142 V N -0.990 118.855 119.914 -0.115 0.000 3.052 142 V HA 0.063 4.183 4.120 -0.000 0.000 0.254 142 V C 1.831 177.828 176.094 -0.162 0.000 1.100 142 V CA 1.238 63.478 62.300 -0.100 0.000 1.112 142 V CB -0.027 31.740 31.823 -0.094 0.000 0.738 142 V HN 0.490 nan 8.190 nan 0.000 0.469 143 G N 0.182 108.770 108.800 -0.353 0.000 2.766 143 G HA2 0.137 4.097 3.960 -0.000 0.000 0.206 143 G HA3 0.137 4.097 3.960 -0.000 0.000 0.206 143 G C -1.044 173.654 174.900 -0.337 0.000 2.072 143 G CA 0.417 45.261 45.100 -0.427 0.000 0.798 143 G HN 0.319 nan 8.290 nan 0.000 0.703 144 P HA -0.155 nan 4.420 nan 0.000 0.217 144 P C 2.159 179.356 177.300 -0.172 0.000 1.158 144 P CA 1.730 64.690 63.100 -0.233 0.000 0.887 144 P CB -0.056 31.532 31.700 -0.186 0.000 0.792 145 M N -2.190 117.317 119.600 -0.154 0.000 2.229 145 M HA -0.101 4.379 4.480 -0.000 0.000 0.264 145 M C 1.843 177.935 176.300 -0.347 0.000 1.063 145 M CA 1.659 56.837 55.300 -0.204 0.000 1.114 145 M CB -0.971 31.588 32.600 -0.068 0.000 1.387 145 M HN -0.049 nan 8.290 nan 0.000 0.420 146 T N -0.405 114.044 114.554 -0.174 0.000 2.904 146 T HA -0.121 4.229 4.350 -0.000 0.000 0.267 146 T C 1.605 176.205 174.700 -0.166 0.000 1.059 146 T CA 1.279 63.310 62.100 -0.116 0.000 1.137 146 T CB -0.093 68.796 68.868 0.035 0.000 0.879 146 T HN 0.332 nan 8.240 nan 0.000 0.467 147 E N 1.277 121.384 120.200 -0.156 0.000 2.047 147 E HA -0.079 4.271 4.350 -0.000 0.000 0.191 147 E C 2.394 178.902 176.600 -0.154 0.000 0.987 147 E CA 1.276 57.598 56.400 -0.130 0.000 0.799 147 E CB -0.481 29.150 29.700 -0.115 0.000 0.752 147 E HN 0.288 nan 8.360 nan 0.000 0.449 148 S N -0.799 114.783 115.700 -0.197 0.000 2.368 148 S HA -0.134 4.336 4.470 -0.000 0.000 0.225 148 S C 2.019 176.473 174.600 -0.243 0.000 1.030 148 S CA 1.352 59.428 58.200 -0.207 0.000 0.999 148 S CB -0.510 62.548 63.200 -0.236 0.000 0.844 148 S HN 0.442 nan 8.310 nan 0.000 0.459 149 A N 0.563 123.168 122.820 -0.358 0.000 1.969 149 A HA 0.012 4.332 4.320 -0.000 0.000 0.218 149 A C 2.270 179.741 177.584 -0.189 0.000 1.169 149 A CA 1.803 53.623 52.037 -0.362 0.000 0.635 149 A CB -0.871 17.734 19.000 -0.658 0.000 0.810 149 A HN 0.553 nan 8.150 nan 0.000 0.445 150 S N -0.036 115.574 115.700 -0.150 0.000 2.500 150 S HA -0.095 4.374 4.470 -0.000 0.000 0.239 150 S C 1.661 176.214 174.600 -0.079 0.000 0.989 150 S CA 0.884 59.030 58.200 -0.089 0.000 0.951 150 S CB -0.135 63.021 63.200 -0.073 0.000 0.759 150 S HN 0.566 nan 8.310 nan 0.000 0.523 151 Q N 0.493 120.236 119.800 -0.094 0.000 2.425 151 Q HA 0.198 4.538 4.340 -0.000 0.000 0.204 151 Q C 0.780 176.739 176.000 -0.068 0.000 0.933 151 Q CA 0.342 56.100 55.803 -0.075 0.000 0.939 151 Q CB 0.247 28.938 28.738 -0.079 0.000 1.044 151 Q HN 0.554 nan 8.270 nan 0.000 0.513 152 R N 0.349 120.802 120.500 -0.078 0.000 2.603 152 R HA 0.354 4.694 4.340 -0.000 0.000 0.231 152 R C 0.666 176.935 176.300 -0.053 0.000 1.263 152 R CA -0.283 55.777 56.100 -0.066 0.000 1.102 152 R CB 0.233 30.486 30.300 -0.079 0.000 1.527 152 R HN 0.035 nan 8.270 nan 0.000 0.554 153 S N -0.401 115.270 115.700 -0.048 0.000 2.569 153 S HA -0.095 4.375 4.470 -0.000 0.000 0.274 153 S C 1.254 175.832 174.600 -0.036 0.000 1.353 153 S CA 0.020 58.197 58.200 -0.039 0.000 1.023 153 S CB 1.292 64.469 63.200 -0.040 0.000 0.876 153 S HN 0.629 nan 8.310 nan 0.000 0.540 154 S N 2.290 117.972 115.700 -0.029 0.000 2.383 154 S HA -0.040 4.430 4.470 -0.000 0.000 0.229 154 S C 1.974 176.560 174.600 -0.024 0.000 1.030 154 S CA 1.562 59.748 58.200 -0.024 0.000 1.002 154 S CB -1.419 61.769 63.200 -0.019 0.000 0.829 154 S HN 0.988 nan 8.310 nan 0.000 0.467 155 G N 1.279 110.061 108.800 -0.030 0.000 2.402 155 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.216 155 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.216 155 G C 1.420 176.295 174.900 -0.042 0.000 1.162 155 G CA 0.854 45.933 45.100 -0.035 0.000 0.777 155 G HN 0.571 nan 8.290 nan 0.000 0.539 156 I N 0.342 120.882 120.570 -0.050 0.000 2.252 156 I HA -0.109 4.061 4.170 -0.000 0.000 0.245 156 I C 2.677 178.793 176.117 -0.001 0.000 1.102 156 I CA 1.359 62.626 61.300 -0.054 0.000 1.385 156 I CB -0.120 37.836 38.000 -0.074 0.000 1.064 156 I HN 0.111 nan 8.210 nan 0.000 0.414 157 K N 1.376 121.774 120.400 -0.004 0.000 2.032 157 K HA -0.142 4.178 4.320 -0.000 0.000 0.209 157 K C 2.129 178.766 176.600 0.061 0.000 1.048 157 K CA 2.008 58.313 56.287 0.030 0.000 0.927 157 K CB -0.446 32.053 32.500 -0.003 0.000 0.712 157 K HN 0.093 nan 8.250 nan 0.000 0.441 158 S N 0.506 116.215 115.700 0.016 0.000 2.356 158 S HA -0.117 4.353 4.470 -0.000 0.000 0.223 158 S C 1.654 176.245 174.600 -0.014 0.000 1.032 158 S CA 1.255 59.455 58.200 -0.000 0.000 1.005 158 S CB -0.452 62.739 63.200 -0.015 0.000 0.867 158 S HN 0.345 nan 8.310 nan 0.000 0.449 159 L N 0.746 121.958 121.223 -0.019 0.000 2.046 159 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 159 L C 1.993 178.834 176.870 -0.048 0.000 1.077 159 L CA 1.742 56.551 54.840 -0.052 0.000 0.747 159 L CB -1.030 40.990 42.059 -0.066 0.000 0.896 159 L HN 0.361 nan 8.230 nan 0.000 0.432 160 Y N -0.636 119.619 120.300 -0.074 0.000 2.097 160 Y HA -0.259 4.291 4.550 -0.000 0.000 0.282 160 Y C 2.373 178.239 175.900 -0.057 0.000 1.152 160 Y CA 2.302 60.370 58.100 -0.053 0.000 1.136 160 Y CB -0.629 37.799 38.460 -0.052 0.000 0.975 160 Y HN 0.009 nan 8.280 nan 0.000 0.498 161 V N 0.959 120.830 119.914 -0.071 0.000 2.332 161 V HA -0.331 3.789 4.120 -0.000 0.000 0.248 161 V C 2.572 178.556 176.094 -0.184 0.000 1.055 161 V CA 2.349 64.572 62.300 -0.128 0.000 1.038 161 V CB -0.750 31.067 31.823 -0.010 0.000 0.651 161 V HN 0.383 nan 8.190 nan 0.000 0.450 162 R N -0.241 120.171 120.500 -0.147 0.000 2.073 162 R HA -0.122 4.218 4.340 -0.000 0.000 0.234 162 R C 2.264 178.448 176.300 -0.193 0.000 1.134 162 R CA 1.667 57.684 56.100 -0.139 0.000 0.952 162 R CB -0.258 29.973 30.300 -0.115 0.000 0.850 162 R HN 0.452 nan 8.270 nan 0.000 0.433 163 L N 0.134 121.187 121.223 -0.282 0.000 2.141 163 L HA -0.090 4.250 4.340 -0.000 0.000 0.209 163 L C 2.871 179.596 176.870 -0.242 0.000 1.094 163 L CA 1.075 55.712 54.840 -0.338 0.000 0.763 163 L CB -0.513 41.228 42.059 -0.530 0.000 0.908 163 L HN 0.279 nan 8.230 nan 0.000 0.437 164 R N 0.649 120.899 120.500 -0.416 0.000 2.073 164 R HA -0.164 4.176 4.340 -0.000 0.000 0.234 164 R C 2.061 178.213 176.300 -0.247 0.000 1.134 164 R CA 1.785 57.620 56.100 -0.440 0.000 0.952 164 R CB -0.114 29.785 30.300 -0.668 0.000 0.850 164 R HN 0.365 nan 8.270 nan 0.000 0.433 165 N N 1.097 119.686 118.700 -0.184 0.000 2.120 165 N HA -0.186 4.554 4.740 -0.000 0.000 0.188 165 N C 1.708 177.186 175.510 -0.053 0.000 1.024 165 N CA 0.996 53.987 53.050 -0.098 0.000 0.852 165 N CB -0.436 38.009 38.487 -0.071 0.000 1.003 165 N HN 0.171 nan 8.380 nan 0.000 0.424 166 L N 1.075 122.271 121.223 -0.044 0.000 2.017 166 L HA -0.122 4.217 4.340 -0.000 0.000 0.208 166 L C 1.960 178.861 176.870 0.052 0.000 1.073 166 L CA 1.712 56.568 54.840 0.028 0.000 0.745 166 L CB -1.099 40.994 42.059 0.055 0.000 0.894 166 L HN 0.104 nan 8.230 nan 0.000 0.432 167 T N -1.175 113.352 114.554 -0.045 0.000 2.643 167 T HA -0.170 4.180 4.350 -0.000 0.000 0.264 167 T C 1.934 176.467 174.700 -0.279 0.000 1.045 167 T CA 1.796 63.719 62.100 -0.294 0.000 1.155 167 T CB -0.457 68.087 68.868 -0.540 0.000 0.863 167 T HN 0.185 nan 8.240 nan 0.000 0.420 168 V N 1.453 121.254 119.914 -0.188 0.000 2.287 168 V HA -0.166 3.954 4.120 -0.000 0.000 0.248 168 V C 2.422 178.607 176.094 0.152 0.000 1.053 168 V CA 1.608 63.887 62.300 -0.036 0.000 1.027 168 V CB -0.665 31.114 31.823 -0.074 0.000 0.646 168 V HN 0.466 nan 8.190 nan 0.000 0.447 169 I N -0.552 120.083 120.570 0.109 0.000 2.142 169 I HA -0.260 3.910 4.170 -0.000 0.000 0.240 169 I C 2.296 178.543 176.117 0.217 0.000 1.078 169 I CA 1.718 63.106 61.300 0.148 0.000 1.343 169 I CB -0.333 37.719 38.000 0.087 0.000 1.046 169 I HN 0.245 nan 8.210 nan 0.000 0.405 170 L N -1.207 120.160 121.223 0.240 0.000 2.179 170 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 170 L C 2.406 179.573 176.870 0.496 0.000 1.096 170 L CA 0.932 55.949 54.840 0.294 0.000 0.779 170 L CB -0.579 41.637 42.059 0.263 0.000 0.922 170 L HN 0.343 nan 8.230 nan 0.000 0.443 171 W N 0.464 121.902 121.300 0.229 0.000 2.363 171 W HA -0.104 4.556 4.660 -0.000 0.000 0.296 171 W C 2.693 179.289 176.519 0.129 0.000 1.212 171 W CA 0.997 58.450 57.345 0.178 0.000 1.260 171 W CB -0.743 28.817 29.460 0.167 0.000 1.131 171 W HN 0.093 nan 8.180 nan 0.000 0.530 172 A N -0.203 122.921 122.820 0.506 0.000 2.076 172 A HA -0.154 4.166 4.320 -0.000 0.000 0.220 172 A C 1.911 179.708 177.584 0.354 0.000 1.160 172 A CA 1.512 53.787 52.037 0.396 0.000 0.653 172 A CB -0.823 18.468 19.000 0.486 0.000 0.801 172 A HN 0.310 nan 8.150 nan 0.000 0.455 173 I N -2.370 118.405 120.570 0.341 0.000 2.500 173 I HA -0.176 3.994 4.170 -0.000 0.000 0.252 173 I C 2.113 178.385 176.117 0.259 0.000 1.142 173 I CA 0.759 62.252 61.300 0.322 0.000 1.451 173 I CB -0.393 37.683 38.000 0.126 0.000 1.093 173 I HN 0.340 nan 8.210 nan 0.000 0.430 174 Y N 1.662 121.977 120.300 0.026 0.000 2.151 174 Y HA -0.176 4.374 4.550 -0.000 0.000 0.284 174 Y C -0.141 175.821 175.900 0.103 0.000 1.166 174 Y CA 1.738 59.829 58.100 -0.015 0.000 1.163 174 Y CB -2.221 36.050 38.460 -0.316 0.000 0.974 174 Y HN 0.229 nan 8.280 nan 0.000 0.511 175 P HA -0.181 nan 4.420 nan 0.000 0.218 175 P C 1.216 178.638 177.300 0.203 0.000 1.149 175 P CA 1.567 64.767 63.100 0.166 0.000 0.817 175 P CB -0.242 31.367 31.700 -0.151 0.000 0.785 176 F N -0.243 119.870 119.950 0.273 0.000 2.206 176 F HA -0.021 4.506 4.527 -0.000 0.000 0.298 176 F C 2.555 178.474 175.800 0.198 0.000 1.090 176 F CA 0.945 59.069 58.000 0.207 0.000 1.323 176 F CB -1.108 37.975 39.000 0.138 0.000 1.028 176 F HN -0.224 nan 8.300 nan 0.000 0.492 177 I N -1.907 118.880 120.570 0.363 0.000 2.439 177 I HA -0.286 3.884 4.170 -0.000 0.000 0.251 177 I C 2.275 178.581 176.117 0.314 0.000 1.139 177 I CA 1.087 62.549 61.300 0.269 0.000 1.438 177 I CB -0.402 37.712 38.000 0.191 0.000 1.085 177 I HN 0.283 nan 8.210 nan 0.000 0.427 178 W N 1.519 122.955 121.300 0.227 0.000 2.355 178 W HA -0.188 4.472 4.660 -0.000 0.000 0.309 178 W C 2.264 178.839 176.519 0.093 0.000 1.206 178 W CA 1.417 58.904 57.345 0.236 0.000 1.284 178 W CB -0.144 29.527 29.460 0.352 0.000 1.145 178 W HN -0.053 nan 8.180 nan 0.000 0.502 179 L N 0.034 121.530 121.223 0.456 0.000 2.046 179 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 179 L C 2.342 179.273 176.870 0.103 0.000 1.077 179 L CA 1.270 56.235 54.840 0.209 0.000 0.747 179 L CB -0.821 41.253 42.059 0.025 0.000 0.896 179 L HN 0.078 nan 8.230 nan 0.000 0.432 180 L N -1.140 120.161 121.223 0.130 0.000 2.341 180 L HA 0.087 4.427 4.340 -0.000 0.000 0.214 180 L C 1.565 178.456 176.870 0.034 0.000 1.115 180 L CA 0.047 54.939 54.840 0.086 0.000 0.820 180 L CB -0.646 41.484 42.059 0.118 0.000 0.944 180 L HN 0.201 nan 8.230 nan 0.000 0.452 181 G N -0.198 108.614 108.800 0.019 0.000 2.508 181 G HA2 0.165 4.125 3.960 -0.000 0.000 0.278 181 G HA3 0.165 4.125 3.960 -0.000 0.000 0.278 181 G C -1.921 172.908 174.900 -0.118 0.000 1.389 181 G CA -0.713 44.373 45.100 -0.024 0.000 1.050 181 G HN -0.098 nan 8.290 nan 0.000 0.522 182 P HA -0.087 nan 4.420 nan 0.000 0.216 182 P C -1.332 175.782 177.300 -0.311 0.000 1.154 182 P CA 1.763 64.759 63.100 -0.175 0.000 0.865 182 P CB -0.456 31.157 31.700 -0.144 0.000 0.789 183 P HA -0.106 nan 4.420 nan 0.000 0.218 183 P C 1.259 177.978 177.300 -0.969 0.000 1.148 183 P CA 1.896 64.463 63.100 -0.889 0.000 0.822 183 P CB -0.527 30.203 31.700 -1.616 0.000 0.784 184 G N -0.756 107.624 108.800 -0.700 0.000 3.223 184 G HA2 0.109 4.069 3.960 -0.000 0.000 0.198 184 G HA3 0.109 4.069 3.960 -0.000 0.000 0.198 184 G C 1.102 175.959 174.900 -0.073 0.000 1.980 184 G CA 0.403 45.300 45.100 -0.339 0.000 0.828 184 G HN 0.107 nan 8.290 nan 0.000 0.680 185 V N -2.045 117.883 119.914 0.024 0.000 3.461 185 V HA 0.443 4.563 4.120 -0.000 0.000 0.267 185 V C 1.675 177.761 176.094 -0.014 0.000 1.186 185 V CA 0.846 63.166 62.300 0.034 0.000 1.154 185 V CB -0.631 31.216 31.823 0.039 0.000 0.802 185 V HN 1.989 nan 8.190 nan 0.000 0.474 186 A N 0.049 122.840 122.820 -0.049 0.000 2.791 186 A HA -0.202 4.118 4.320 -0.000 0.000 0.292 186 A C 0.941 178.511 177.584 -0.022 0.000 1.487 186 A CA 1.463 53.470 52.037 -0.051 0.000 0.760 186 A CB -2.240 16.723 19.000 -0.061 0.000 1.031 186 A HN 0.631 nan 8.150 nan 0.000 0.503 187 L N -1.552 119.667 121.223 -0.006 0.000 2.307 187 L HA 0.170 4.510 4.340 -0.000 0.000 0.211 187 L C 1.069 177.943 176.870 0.006 0.000 1.099 187 L CA 0.532 55.374 54.840 0.004 0.000 0.816 187 L CB -0.078 41.990 42.059 0.015 0.000 0.952 187 L HN 0.585 nan 8.230 nan 0.000 0.455 188 L N 0.287 121.514 121.223 0.007 0.000 2.312 188 L HA 0.241 4.581 4.340 -0.000 0.000 0.281 188 L C 0.673 177.544 176.870 0.000 0.000 1.070 188 L CA -0.521 54.325 54.840 0.011 0.000 0.805 188 L CB 1.387 43.461 42.059 0.025 0.000 1.174 188 L HN 0.112 nan 8.230 nan 0.000 0.434 189 T N -0.592 113.962 114.554 0.000 0.000 2.828 189 T HA 0.208 4.558 4.350 -0.000 0.000 0.290 189 T C -1.903 172.798 174.700 0.002 0.000 1.019 189 T CA -1.558 60.540 62.100 -0.003 0.000 1.031 189 T CB 1.136 70.002 68.868 -0.003 0.000 1.001 189 T HN 0.329 nan 8.240 nan 0.000 0.531 190 P HA -0.087 nan 4.420 nan 0.000 0.216 190 P C 1.692 178.989 177.300 -0.005 0.000 1.153 190 P CA 1.250 64.375 63.100 0.041 0.000 0.858 190 P CB -0.267 31.463 31.700 0.050 0.000 0.789 191 T N -0.792 113.740 114.554 -0.038 0.000 2.652 191 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 191 T C 1.839 176.496 174.700 -0.070 0.000 1.039 191 T CA 1.420 63.470 62.100 -0.083 0.000 1.153 191 T CB -1.090 67.746 68.868 -0.055 0.000 0.863 191 T HN -0.107 nan 8.240 nan 0.000 0.428 192 V N 1.675 121.570 119.914 -0.031 0.000 2.358 192 V HA -0.168 3.952 4.120 -0.000 0.000 0.246 192 V C 2.379 178.473 176.094 -0.000 0.000 1.047 192 V CA 2.001 64.292 62.300 -0.014 0.000 1.035 192 V CB -0.655 31.169 31.823 0.001 0.000 0.658 192 V HN 0.513 nan 8.190 nan 0.000 0.452 193 D N 0.129 120.535 120.400 0.011 0.000 2.092 193 D HA -0.173 4.467 4.640 -0.000 0.000 0.193 193 D C 2.023 178.340 176.300 0.028 0.000 0.994 193 D CA 1.782 55.807 54.000 0.041 0.000 0.828 193 D CB -0.152 40.687 40.800 0.066 0.000 0.963 193 D HN 0.183 nan 8.370 nan 0.000 0.450 194 V N 0.623 120.512 119.914 -0.041 0.000 2.407 194 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 194 V C 2.549 178.599 176.094 -0.073 0.000 1.055 194 V CA 1.766 63.989 62.300 -0.128 0.000 1.049 194 V CB -0.924 30.626 31.823 -0.455 0.000 0.662 194 V HN 0.387 nan 8.190 nan 0.000 0.455 195 A N -0.261 122.515 122.820 -0.074 0.000 1.902 195 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 195 A C 2.200 179.813 177.584 0.049 0.000 1.181 195 A CA 1.788 53.805 52.037 -0.033 0.000 0.623 195 A CB -0.510 18.465 19.000 -0.040 0.000 0.818 195 A HN 0.506 nan 8.150 nan 0.000 0.443 196 L N -0.377 120.882 121.223 0.059 0.000 2.093 196 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 196 L C 2.312 179.220 176.870 0.063 0.000 1.085 196 L CA 0.652 55.545 54.840 0.088 0.000 0.755 196 L CB -0.428 41.660 42.059 0.048 0.000 0.904 196 L HN 0.311 nan 8.230 nan 0.000 0.435 197 I N -0.766 119.851 120.570 0.077 0.000 2.353 197 I HA -0.179 3.991 4.170 -0.000 0.000 0.248 197 I C 2.548 178.801 176.117 0.226 0.000 1.119 197 I CA 1.108 62.488 61.300 0.133 0.000 1.417 197 I CB -0.809 37.342 38.000 0.252 0.000 1.078 197 I HN 0.049 nan 8.210 nan 0.000 0.421 198 V N 0.587 120.624 119.914 0.205 0.000 2.343 198 V HA -0.309 3.811 4.120 -0.000 0.000 0.247 198 V C 2.412 178.611 176.094 0.175 0.000 1.051 198 V CA 1.767 64.160 62.300 0.155 0.000 1.036 198 V CB -0.869 30.965 31.823 0.019 0.000 0.654 198 V HN 0.332 nan 8.190 nan 0.000 0.451 199 Y N 0.580 120.892 120.300 0.019 0.000 2.114 199 Y HA -0.175 4.375 4.550 -0.000 0.000 0.284 199 Y C 2.209 178.137 175.900 0.047 0.000 1.143 199 Y CA 1.401 59.513 58.100 0.019 0.000 1.135 199 Y CB -0.702 37.758 38.460 0.000 0.000 0.980 199 Y HN 0.148 nan 8.280 nan 0.000 0.499 200 L N -0.094 121.100 121.223 -0.048 0.000 2.017 200 L HA -0.246 4.094 4.340 -0.000 0.000 0.208 200 L C 2.252 179.193 176.870 0.118 0.000 1.073 200 L CA 1.719 56.473 54.840 -0.143 0.000 0.745 200 L CB -0.651 41.157 42.059 -0.419 0.000 0.894 200 L HN 0.111 nan 8.230 nan 0.000 0.432 201 D N -0.001 120.538 120.400 0.230 0.000 2.117 201 D HA -0.168 4.472 4.640 -0.000 0.000 0.197 201 D C 2.377 178.817 176.300 0.234 0.000 0.987 201 D CA 1.198 55.379 54.000 0.301 0.000 0.829 201 D CB -0.209 40.850 40.800 0.432 0.000 0.961 201 D HN 0.244 nan 8.370 nan 0.000 0.460 202 L N 0.182 121.527 121.223 0.204 0.000 2.083 202 L HA -0.143 4.197 4.340 -0.000 0.000 0.209 202 L C 2.485 179.494 176.870 0.233 0.000 1.083 202 L CA 0.590 55.550 54.840 0.201 0.000 0.752 202 L CB -0.281 41.883 42.059 0.175 0.000 0.899 202 L HN -0.034 nan 8.230 nan 0.000 0.433 203 V N -0.314 119.724 119.914 0.207 0.000 2.307 203 V HA -0.244 3.876 4.120 -0.000 0.000 0.245 203 V C 2.680 178.914 176.094 0.234 0.000 1.045 203 V CA 2.275 64.694 62.300 0.198 0.000 1.024 203 V CB -0.940 30.936 31.823 0.088 0.000 0.651 203 V HN 0.653 nan 8.190 nan 0.000 0.449 204 T N -2.190 112.501 114.554 0.229 0.000 3.007 204 T HA -0.115 4.235 4.350 -0.000 0.000 0.270 204 T C 1.592 176.392 174.700 0.167 0.000 1.107 204 T CA 1.265 63.521 62.100 0.260 0.000 1.118 204 T CB -0.055 68.985 68.868 0.287 0.000 0.889 204 T HN 0.503 nan 8.240 nan 0.000 0.506 205 K N 0.122 120.630 120.400 0.180 0.000 2.313 205 K HA 0.292 4.611 4.320 -0.000 0.000 0.215 205 K C 2.287 179.060 176.600 0.287 0.000 1.109 205 K CA 0.463 56.833 56.287 0.138 0.000 0.895 205 K CB 0.038 32.630 32.500 0.152 0.000 1.234 205 K HN 0.076 nan 8.250 nan 0.000 0.463 206 V N 1.392 121.528 119.914 0.371 0.000 2.379 206 V HA -0.104 4.016 4.120 -0.000 0.000 0.245 206 V C 2.319 178.770 176.094 0.595 0.000 1.044 206 V CA 2.223 64.854 62.300 0.552 0.000 1.036 206 V CB -0.824 31.262 31.823 0.437 0.000 0.664 206 V HN 0.525 nan 8.190 nan 0.000 0.453 207 G N -0.592 108.468 108.800 0.432 0.000 2.421 207 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.216 207 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.216 207 G C 1.599 176.696 174.900 0.328 0.000 1.171 207 G CA 1.041 46.365 45.100 0.373 0.000 0.775 207 G HN 0.464 nan 8.290 nan 0.000 0.543 208 F N 2.240 122.252 119.950 0.103 0.000 2.091 208 F HA -0.095 4.432 4.527 -0.000 0.000 0.299 208 F C 2.624 178.331 175.800 -0.155 0.000 1.103 208 F CA 2.069 60.045 58.000 -0.041 0.000 1.228 208 F CB -0.369 38.581 39.000 -0.083 0.000 0.984 208 F HN 0.138 nan 8.300 nan 0.000 0.477 209 G N -0.660 108.195 108.800 0.092 0.000 2.421 209 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.216 209 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.216 209 G C 1.533 176.326 174.900 -0.178 0.000 1.171 209 G CA 0.861 45.700 45.100 -0.434 0.000 0.775 209 G HN 0.391 nan 8.290 nan 0.000 0.543 210 F N 0.779 120.879 119.950 0.250 0.000 2.234 210 F HA 0.115 4.642 4.527 -0.000 0.000 0.299 210 F C 2.571 178.416 175.800 0.076 0.000 1.087 210 F CA 0.554 58.698 58.000 0.240 0.000 1.340 210 F CB -0.126 39.013 39.000 0.231 0.000 1.031 210 F HN 0.066 nan 8.300 nan 0.000 0.500 211 I N -0.636 120.021 120.570 0.146 0.000 2.286 211 I HA -0.306 3.864 4.170 -0.000 0.000 0.248 211 I C 2.576 178.651 176.117 -0.070 0.000 1.115 211 I CA 1.139 62.444 61.300 0.008 0.000 1.392 211 I CB -0.670 37.270 38.000 -0.098 0.000 1.065 211 I HN 0.095 nan 8.210 nan 0.000 0.418 212 A N 0.655 123.372 122.820 -0.172 0.000 1.873 212 A HA -0.158 4.162 4.320 -0.000 0.000 0.215 212 A C 2.146 179.689 177.584 -0.067 0.000 1.186 212 A CA 1.263 53.204 52.037 -0.160 0.000 0.616 212 A CB -0.738 18.134 19.000 -0.213 0.000 0.823 212 A HN 0.266 nan 8.150 nan 0.000 0.442 213 L N 0.328 121.544 121.223 -0.012 0.000 2.042 213 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 213 L C 2.067 179.018 176.870 0.134 0.000 1.076 213 L CA 2.347 57.254 54.840 0.112 0.000 0.749 213 L CB -0.750 41.439 42.059 0.217 0.000 0.893 213 L HN 0.558 nan 8.230 nan 0.000 0.432 214 D N -1.266 119.213 120.400 0.131 0.000 2.310 214 D HA -0.108 4.532 4.640 -0.000 0.000 0.212 214 D C 1.895 178.229 176.300 0.056 0.000 0.965 214 D CA 1.004 55.071 54.000 0.111 0.000 0.879 214 D CB 0.230 41.096 40.800 0.111 0.000 0.921 214 D HN 0.315 nan 8.370 nan 0.000 0.510 215 A N -0.463 122.370 122.820 0.021 0.000 2.197 215 A HA 0.506 4.826 4.320 -0.000 0.000 0.210 215 A C 2.181 179.758 177.584 -0.012 0.000 1.180 215 A CA 0.775 52.807 52.037 -0.009 0.000 0.846 215 A CB -0.291 18.682 19.000 -0.046 0.000 0.884 215 A HN 0.211 nan 8.150 nan 0.000 0.487 216 A N 0.755 123.579 122.820 0.007 0.000 1.884 216 A HA -0.039 4.281 4.320 -0.000 0.000 0.219 216 A C 2.485 180.089 177.584 0.033 0.000 1.197 216 A CA 2.520 54.570 52.037 0.022 0.000 0.637 216 A CB -1.157 17.915 19.000 0.120 0.000 0.827 216 A HN 1.149 nan 8.150 nan 0.000 0.450 217 A N -1.458 121.391 122.820 0.049 0.000 1.908 217 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 217 A C 2.317 179.911 177.584 0.018 0.000 1.181 217 A CA 2.432 54.492 52.037 0.039 0.000 0.627 217 A CB -1.360 17.667 19.000 0.046 0.000 0.818 217 A HN 0.477 nan 8.150 nan 0.000 0.445 218 T N 0.499 115.059 114.554 0.010 0.000 2.788 218 T HA -0.074 4.276 4.350 -0.000 0.000 0.268 218 T C 1.779 176.471 174.700 -0.013 0.000 1.044 218 T CA 1.431 63.530 62.100 -0.001 0.000 1.139 218 T CB -0.369 68.496 68.868 -0.005 0.000 0.867 218 T HN 0.380 nan 8.240 nan 0.000 0.454 219 L N 0.296 121.504 121.223 -0.025 0.000 2.093 219 L HA -0.054 4.286 4.340 -0.000 0.000 0.208 219 L C 2.918 179.772 176.870 -0.028 0.000 1.085 219 L CA 1.286 56.101 54.840 -0.043 0.000 0.755 219 L CB -0.476 41.535 42.059 -0.081 0.000 0.904 219 L HN 0.163 nan 8.230 nan 0.000 0.435 220 R N -0.012 120.481 120.500 -0.011 0.000 2.075 220 R HA -0.099 4.241 4.340 -0.000 0.000 0.232 220 R C 2.440 178.739 176.300 -0.002 0.000 1.126 220 R CA 1.283 57.383 56.100 -0.001 0.000 0.963 220 R CB -0.442 29.866 30.300 0.014 0.000 0.858 220 R HN 0.331 nan 8.270 nan 0.000 0.435 221 A N 1.998 124.817 122.820 -0.001 0.000 1.933 221 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 221 A C 1.261 178.842 177.584 -0.005 0.000 1.175 221 A CA 0.989 53.026 52.037 -0.001 0.000 0.628 221 A CB -0.484 18.517 19.000 0.002 0.000 0.814 221 A HN 0.529 nan 8.150 nan 0.000 0.444 222 E N 0.000 120.194 120.200 -0.010 0.000 2.725 222 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 222 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 222 E CB 0.000 29.689 29.700 -0.018 0.000 0.812 222 E HN 0.000 nan 8.360 nan 0.000 0.440