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 3hyj_1_D DATA FIRST_RESID 1 DATA SEQUENCE MVSLLRRTFS EEIKEELVNV PFGSREEVIS ELLGFIKARG DLDVKSRHIV DATA SEQUENCE FSLHSFAASR RLLNLMKYLS KPVSEIIVEK SHNIKKRYIK ITAEYSESFM DATA SEQUENCE VIEPFFDVAL FVSFLRGLFL SGGSMTNPRY HYHLEINLFE EETLALTRKS DATA SEQUENCE LKDFFNINAG IIELRNTRKL YIKSIKDILV FLEAIGVQRK LEEIDRIV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.275 176.300 -0.042 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.032 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 2 V N 1.451 121.333 119.914 -0.053 0.000 2.435 2 V HA 0.903 5.023 4.120 0.001 0.000 0.290 2 V C 0.544 176.586 176.094 -0.088 0.000 1.030 2 V CA 0.171 62.431 62.300 -0.068 0.000 0.881 2 V CB 1.836 33.617 31.823 -0.070 0.000 0.983 2 V HN 1.477 nan 8.190 nan 0.000 0.445 3 S N 5.827 121.473 115.700 -0.090 0.000 2.537 3 S HA 0.423 4.894 4.470 0.001 0.000 0.275 3 S C 0.617 175.124 174.600 -0.156 0.000 1.272 3 S CA -0.565 57.572 58.200 -0.106 0.000 1.050 3 S CB 0.956 64.112 63.200 -0.074 0.000 0.961 3 S HN 0.757 nan 8.310 nan 0.000 0.496 4 L N 3.447 124.527 121.223 -0.238 0.000 2.607 4 L HA 0.349 4.689 4.340 0.001 0.000 0.228 4 L C 0.095 176.788 176.870 -0.296 0.000 1.123 4 L CA -0.064 54.526 54.840 -0.417 0.000 0.890 4 L CB 0.005 41.553 42.059 -0.850 0.000 1.103 4 L HN 0.486 nan 8.230 nan 0.000 0.468 5 L N 0.623 121.766 121.223 -0.132 0.000 2.275 5 L HA 0.339 4.679 4.340 0.001 0.000 0.288 5 L C -0.120 176.756 176.870 0.011 0.000 1.046 5 L CA 0.154 54.986 54.840 -0.014 0.000 0.805 5 L CB 1.281 43.341 42.059 0.002 0.000 1.193 5 L HN -0.180 nan 8.230 nan 0.000 0.426 6 R N 3.659 124.192 120.500 0.055 0.000 2.468 6 R HA 0.774 5.114 4.340 0.001 0.000 0.302 6 R C -0.728 175.609 176.300 0.062 0.000 1.041 6 R CA -0.041 56.090 56.100 0.051 0.000 0.899 6 R CB 0.946 31.282 30.300 0.061 0.000 1.167 6 R HN 0.877 nan 8.270 nan 0.000 0.483 7 R N 1.589 122.120 120.500 0.052 0.000 2.204 7 R HA 0.623 4.964 4.340 0.001 0.000 0.341 7 R C 0.168 176.509 176.300 0.068 0.000 1.035 7 R CA 0.176 56.308 56.100 0.053 0.000 0.887 7 R CB 0.540 30.867 30.300 0.046 0.000 1.114 7 R HN 1.033 nan 8.270 nan 0.000 0.473 8 T N -2.537 112.064 114.554 0.078 0.000 2.821 8 T HA 0.406 4.757 4.350 0.001 0.000 0.306 8 T C 0.564 175.351 174.700 0.144 0.000 1.313 8 T CA -0.429 61.745 62.100 0.123 0.000 1.012 8 T CB 0.992 69.931 68.868 0.118 0.000 1.298 8 T HN 0.293 nan 8.240 nan 0.000 0.502 9 F N 1.530 121.525 119.950 0.074 0.000 2.095 9 F HA -0.084 4.444 4.527 0.001 0.000 0.298 9 F C 2.694 178.543 175.800 0.082 0.000 1.104 9 F CA 2.369 60.412 58.000 0.072 0.000 1.232 9 F CB -0.465 38.578 39.000 0.072 0.000 0.987 9 F HN 0.634 nan 8.300 nan 0.000 0.475 10 S N -0.002 115.894 115.700 0.327 0.000 2.365 10 S HA -0.235 4.235 4.470 0.001 0.000 0.225 10 S C 1.940 176.590 174.600 0.083 0.000 1.039 10 S CA 1.566 59.897 58.200 0.218 0.000 1.033 10 S CB -0.404 62.876 63.200 0.134 0.000 0.887 10 S HN 0.408 nan 8.310 nan 0.000 0.447 11 E N 0.581 120.813 120.200 0.053 0.000 2.106 11 E HA -0.120 4.230 4.350 0.001 0.000 0.192 11 E C 2.174 178.770 176.600 -0.008 0.000 0.984 11 E CA 0.829 57.245 56.400 0.026 0.000 0.806 11 E CB -0.292 29.437 29.700 0.050 0.000 0.750 11 E HN 0.385 nan 8.360 nan 0.000 0.458 12 E N 0.928 121.098 120.200 -0.049 0.000 2.077 12 E HA -0.134 4.216 4.350 0.001 0.000 0.193 12 E C 2.045 178.568 176.600 -0.128 0.000 0.989 12 E CA 0.640 56.977 56.400 -0.105 0.000 0.800 12 E CB -0.290 29.306 29.700 -0.173 0.000 0.746 12 E HN 0.123 nan 8.360 nan 0.000 0.452 13 I N 0.926 121.399 120.570 -0.162 0.000 2.118 13 I HA -0.310 3.861 4.170 0.001 0.000 0.241 13 I C 2.100 178.238 176.117 0.035 0.000 1.070 13 I CA 1.665 62.922 61.300 -0.073 0.000 1.327 13 I CB -0.822 37.204 38.000 0.043 0.000 1.034 13 I HN 0.212 nan 8.210 nan 0.000 0.405 14 K N 0.115 120.559 120.400 0.073 0.000 2.209 14 K HA -0.214 4.106 4.320 0.001 0.000 0.204 14 K C 1.924 178.525 176.600 0.000 0.000 1.048 14 K CA 0.946 57.271 56.287 0.062 0.000 0.940 14 K CB -0.080 32.421 32.500 0.003 0.000 0.729 14 K HN 0.173 nan 8.250 nan 0.000 0.451 15 E N 1.486 121.669 120.200 -0.028 0.000 2.058 15 E HA -0.234 4.116 4.350 0.001 0.000 0.194 15 E C 1.823 178.389 176.600 -0.057 0.000 0.997 15 E CA 1.475 57.843 56.400 -0.054 0.000 0.801 15 E CB 0.029 29.695 29.700 -0.056 0.000 0.746 15 E HN 0.272 nan 8.360 nan 0.000 0.450 16 E N -0.199 119.970 120.200 -0.052 0.000 2.097 16 E HA -0.209 4.142 4.350 0.001 0.000 0.196 16 E C 1.807 178.373 176.600 -0.057 0.000 1.000 16 E CA 1.331 57.696 56.400 -0.058 0.000 0.804 16 E CB -0.148 29.516 29.700 -0.060 0.000 0.740 16 E HN 0.310 nan 8.360 nan 0.000 0.454 17 L N 0.278 121.481 121.223 -0.034 0.000 2.465 17 L HA -0.078 4.262 4.340 0.001 0.000 0.224 17 L C 2.237 179.082 176.870 -0.040 0.000 1.145 17 L CA -0.040 54.783 54.840 -0.029 0.000 0.834 17 L CB -0.150 41.920 42.059 0.017 0.000 0.944 17 L HN 0.079 nan 8.230 nan 0.000 0.451 18 V N 0.343 120.224 119.914 -0.056 0.000 2.332 18 V HA -0.256 3.864 4.120 0.001 0.000 0.248 18 V C 1.778 177.799 176.094 -0.123 0.000 1.055 18 V CA 1.833 64.089 62.300 -0.073 0.000 1.038 18 V CB -0.518 31.243 31.823 -0.103 0.000 0.651 18 V HN 0.610 nan 8.190 nan 0.000 0.450 19 N N -0.560 118.058 118.700 -0.137 0.000 2.280 19 N HA 0.101 4.842 4.740 0.001 0.000 0.192 19 N C 0.394 175.781 175.510 -0.206 0.000 1.109 19 N CA 0.046 52.983 53.050 -0.187 0.000 0.855 19 N CB 0.550 38.952 38.487 -0.143 0.000 0.974 19 N HN 0.298 nan 8.380 nan 0.000 0.482 20 V N 4.060 123.878 119.914 -0.160 0.000 2.678 20 V HA -0.066 4.054 4.120 0.001 0.000 0.304 20 V C -1.897 174.062 176.094 -0.226 0.000 1.086 20 V CA -0.262 61.950 62.300 -0.146 0.000 1.246 20 V CB -0.027 31.737 31.823 -0.099 0.000 0.861 20 V HN 0.113 nan 8.190 nan 0.000 0.491 21 P HA 0.280 nan 4.420 nan 0.000 0.278 21 P C 0.376 177.588 177.300 -0.147 0.000 1.238 21 P CA -0.459 62.489 63.100 -0.253 0.000 0.794 21 P CB 0.564 32.182 31.700 -0.137 0.000 0.955 22 F N 1.330 121.240 119.950 -0.068 0.000 2.051 22 F HA 0.079 4.607 4.527 0.002 0.000 0.296 22 F C 1.983 177.684 175.800 -0.164 0.000 1.122 22 F CA 2.328 60.232 58.000 -0.160 0.000 1.201 22 F CB -1.288 37.538 39.000 -0.289 0.000 0.978 22 F HN 0.634 nan 8.300 nan 0.000 0.472 23 G N -0.810 108.055 108.800 0.108 0.000 2.472 23 G HA2 -0.102 3.859 3.960 0.001 0.000 0.205 23 G HA3 -0.102 3.859 3.960 0.001 0.000 0.205 23 G C -0.167 174.745 174.900 0.020 0.000 1.270 23 G CA -0.436 44.689 45.100 0.042 0.000 0.974 23 G HN 0.729 nan 8.290 nan 0.000 0.542 24 S N -0.203 115.505 115.700 0.014 0.000 2.584 24 S HA 0.329 4.800 4.470 0.001 0.000 0.270 24 S C 1.633 176.220 174.600 -0.021 0.000 1.346 24 S CA 0.901 59.122 58.200 0.034 0.000 1.018 24 S CB 1.432 64.649 63.200 0.029 0.000 0.899 24 S HN 1.249 nan 8.310 nan 0.000 0.542 25 R N 0.858 121.403 120.500 0.075 0.000 2.119 25 R HA -0.195 4.145 4.340 0.001 0.000 0.246 25 R C 1.656 177.947 176.300 -0.015 0.000 1.146 25 R CA 2.250 58.396 56.100 0.077 0.000 0.962 25 R CB -0.501 29.878 30.300 0.133 0.000 0.863 25 R HN 0.834 nan 8.270 nan 0.000 0.442 26 E N 0.289 120.487 120.200 -0.003 0.000 2.106 26 E HA -0.141 4.209 4.350 0.001 0.000 0.192 26 E C 1.822 178.405 176.600 -0.027 0.000 0.984 26 E CA 1.505 57.899 56.400 -0.010 0.000 0.806 26 E CB 0.025 29.726 29.700 0.002 0.000 0.750 26 E HN 0.508 nan 8.360 nan 0.000 0.458 27 E N 0.026 120.202 120.200 -0.039 0.000 2.077 27 E HA -0.138 4.212 4.350 0.001 0.000 0.193 27 E C 2.044 178.601 176.600 -0.071 0.000 0.989 27 E CA 1.125 57.500 56.400 -0.041 0.000 0.800 27 E CB -0.013 29.664 29.700 -0.038 0.000 0.746 27 E HN 0.057 nan 8.360 nan 0.000 0.452 28 V N 1.069 120.881 119.914 -0.169 0.000 2.343 28 V HA -0.257 3.863 4.120 0.001 0.000 0.247 28 V C 2.453 178.469 176.094 -0.130 0.000 1.051 28 V CA 1.253 63.393 62.300 -0.267 0.000 1.036 28 V CB -0.408 31.040 31.823 -0.624 0.000 0.654 28 V HN 0.221 nan 8.190 nan 0.000 0.451 29 I N -0.727 119.800 120.570 -0.072 0.000 2.163 29 I HA -0.245 3.926 4.170 0.001 0.000 0.243 29 I C 2.703 178.845 176.117 0.043 0.000 1.085 29 I CA 1.785 63.081 61.300 -0.007 0.000 1.347 29 I CB -1.229 36.773 38.000 0.004 0.000 1.044 29 I HN 0.479 nan 8.210 nan 0.000 0.408 30 S N -1.008 114.713 115.700 0.035 0.000 2.370 30 S HA -0.236 4.235 4.470 0.001 0.000 0.226 30 S C 2.043 176.765 174.600 0.204 0.000 1.033 30 S CA 1.475 59.731 58.200 0.094 0.000 1.011 30 S CB -0.370 62.865 63.200 0.058 0.000 0.852 30 S HN 0.603 nan 8.310 nan 0.000 0.457 31 E N 0.441 120.721 120.200 0.134 0.000 2.049 31 E HA -0.192 4.159 4.350 0.001 0.000 0.198 31 E C 2.122 178.911 176.600 0.314 0.000 1.007 31 E CA 1.155 57.667 56.400 0.185 0.000 0.809 31 E CB -0.397 29.378 29.700 0.125 0.000 0.749 31 E HN 0.313 nan 8.360 nan 0.000 0.450 32 L N 1.005 122.344 121.223 0.194 0.000 2.079 32 L HA -0.184 4.156 4.340 0.001 0.000 0.210 32 L C 2.385 179.464 176.870 0.348 0.000 1.081 32 L CA 1.197 56.154 54.840 0.196 0.000 0.752 32 L CB -0.506 41.598 42.059 0.075 0.000 0.896 32 L HN 0.109 nan 8.230 nan 0.000 0.433 33 L N -0.644 120.771 121.223 0.320 0.000 2.093 33 L HA -0.022 4.319 4.340 0.001 0.000 0.208 33 L C 2.322 179.479 176.870 0.478 0.000 1.085 33 L CA 1.889 56.949 54.840 0.366 0.000 0.755 33 L CB -1.152 41.071 42.059 0.274 0.000 0.904 33 L HN 0.309 nan 8.230 nan 0.000 0.435 34 G N -1.440 107.621 108.800 0.435 0.000 2.402 34 G HA2 -0.285 3.676 3.960 0.001 0.000 0.216 34 G HA3 -0.285 3.676 3.960 0.001 0.000 0.216 34 G C 1.483 176.434 174.900 0.085 0.000 1.162 34 G CA 0.784 45.916 45.100 0.054 0.000 0.777 34 G HN 0.381 nan 8.290 nan 0.000 0.539 35 F N 0.730 120.745 119.950 0.110 0.000 2.095 35 F HA -0.012 4.515 4.527 0.000 0.000 0.298 35 F C 2.624 178.649 175.800 0.375 0.000 1.104 35 F CA 1.029 59.121 58.000 0.153 0.000 1.232 35 F CB -0.175 38.814 39.000 -0.018 0.000 0.987 35 F HN 0.054 nan 8.300 nan 0.000 0.475 36 I N -0.212 120.727 120.570 0.615 0.000 2.142 36 I HA -0.311 3.859 4.170 0.001 0.000 0.240 36 I C 2.326 178.587 176.117 0.240 0.000 1.078 36 I CA 1.290 62.834 61.300 0.407 0.000 1.343 36 I CB -0.374 37.804 38.000 0.297 0.000 1.046 36 I HN 0.001 nan 8.210 nan 0.000 0.405 37 K N 0.694 121.257 120.400 0.271 0.000 2.148 37 K HA -0.027 4.294 4.320 0.001 0.000 0.204 37 K C 2.122 178.836 176.600 0.190 0.000 1.050 37 K CA 1.422 57.857 56.287 0.247 0.000 0.942 37 K CB -0.342 32.374 32.500 0.360 0.000 0.724 37 K HN 0.331 nan 8.250 nan 0.000 0.446 38 A N 0.831 123.739 122.820 0.145 0.000 1.898 38 A HA -0.013 4.307 4.320 0.001 0.000 0.214 38 A C 1.556 179.207 177.584 0.112 0.000 1.183 38 A CA 1.008 53.102 52.037 0.095 0.000 0.622 38 A CB 0.204 19.201 19.000 -0.005 0.000 0.824 38 A HN 0.069 nan 8.150 nan 0.000 0.444 39 R N -1.195 119.395 120.500 0.150 0.000 2.508 39 R HA 0.148 4.488 4.340 0.001 0.000 0.420 39 R C -0.071 176.316 176.300 0.145 0.000 0.866 39 R CA 0.492 56.684 56.100 0.154 0.000 1.103 39 R CB 0.349 30.756 30.300 0.178 0.000 1.657 39 R HN 0.325 nan 8.270 nan 0.000 0.562 40 G N 0.615 109.437 108.800 0.038 0.000 2.522 40 G HA2 0.172 4.132 3.960 0.001 0.000 0.318 40 G HA3 0.172 4.132 3.960 0.001 0.000 0.318 40 G C -0.918 173.820 174.900 -0.269 0.000 1.192 40 G CA -0.128 44.793 45.100 -0.298 0.000 0.988 40 G HN -0.110 nan 8.290 nan 0.000 0.480 41 D N 2.251 122.484 120.400 -0.278 0.000 2.313 41 D HA 0.346 4.986 4.640 0.001 0.000 0.239 41 D C 0.998 177.152 176.300 -0.243 0.000 1.142 41 D CA -0.339 53.539 54.000 -0.203 0.000 0.847 41 D CB 1.501 42.217 40.800 -0.140 0.000 1.082 41 D HN 0.299 nan 8.370 nan 0.000 0.480 42 L N 1.649 122.739 121.223 -0.221 0.000 2.667 42 L HA 0.370 4.710 4.340 0.001 0.000 0.232 42 L C 1.466 178.262 176.870 -0.123 0.000 1.138 42 L CA 1.095 55.788 54.840 -0.244 0.000 0.921 42 L CB -0.861 41.002 42.059 -0.326 0.000 1.180 42 L HN 0.616 nan 8.230 nan 0.000 0.487 43 D N -1.698 118.647 120.400 -0.092 0.000 2.470 43 D HA 0.367 5.007 4.640 0.001 0.000 0.238 43 D C 2.041 178.319 176.300 -0.037 0.000 1.054 43 D CA 1.398 55.367 54.000 -0.051 0.000 0.896 43 D CB 0.128 40.897 40.800 -0.052 0.000 1.118 43 D HN 0.641 nan 8.370 nan 0.000 0.497 44 V N -0.131 119.754 119.914 -0.049 0.000 2.392 44 V HA 0.177 4.298 4.120 0.001 0.000 0.249 44 V C 1.609 177.691 176.094 -0.019 0.000 1.059 44 V CA 2.195 64.472 62.300 -0.037 0.000 1.051 44 V CB -0.340 31.453 31.823 -0.049 0.000 0.658 44 V HN 0.335 nan 8.190 nan 0.000 0.455 45 K N 1.040 121.438 120.400 -0.003 0.000 2.640 45 K HA 0.517 4.837 4.320 0.001 0.000 0.245 45 K C -0.012 176.651 176.600 0.106 0.000 0.962 45 K CA 0.035 56.348 56.287 0.043 0.000 0.896 45 K CB 0.898 33.407 32.500 0.015 0.000 1.147 45 K HN 1.007 nan 8.250 nan 0.000 0.445 46 S N 3.236 118.994 115.700 0.096 0.000 2.544 46 S HA 0.102 4.572 4.470 0.001 0.000 0.290 46 S C 0.717 175.396 174.600 0.131 0.000 1.276 46 S CA 0.484 58.740 58.200 0.094 0.000 1.075 46 S CB 0.202 63.442 63.200 0.067 0.000 0.849 46 S HN 0.977 nan 8.310 nan 0.000 0.494 47 R N 0.766 121.313 120.500 0.079 0.000 3.776 47 R HA -0.192 4.149 4.340 0.001 0.000 0.312 47 R C -1.153 175.003 176.300 -0.240 0.000 1.181 47 R CA 1.316 57.403 56.100 -0.023 0.000 0.836 47 R CB -2.151 28.093 30.300 -0.093 0.000 1.324 47 R HN 0.971 nan 8.270 nan 0.000 0.501 48 H N -1.005 118.109 119.070 0.073 0.000 2.985 48 H HA 0.599 5.156 4.556 0.001 0.000 0.360 48 H C -0.697 174.603 175.328 -0.046 0.000 1.221 48 H CA -0.204 55.875 56.048 0.052 0.000 1.121 48 H CB 1.691 31.468 29.762 0.024 0.000 1.854 48 H HN 0.176 nan 8.280 nan 0.000 0.551 49 I N 1.518 122.109 120.570 0.035 0.000 2.569 49 I HA 0.564 4.734 4.170 0.001 0.000 0.296 49 I C -1.341 174.641 176.117 -0.226 0.000 1.028 49 I CA -0.920 60.233 61.300 -0.244 0.000 1.082 49 I CB 1.216 38.922 38.000 -0.490 0.000 1.264 49 I HN 0.317 nan 8.210 nan 0.000 0.429 50 V N 7.478 127.211 119.914 -0.301 0.000 2.444 50 V HA 0.436 4.556 4.120 0.001 0.000 0.294 50 V C -0.808 175.138 176.094 -0.248 0.000 1.022 50 V CA -0.405 61.798 62.300 -0.162 0.000 0.850 50 V CB 1.369 33.145 31.823 -0.079 0.000 0.992 50 V HN 0.459 nan 8.190 nan 0.000 0.426 51 F N 1.963 121.927 119.950 0.022 0.000 2.427 51 F HA 0.559 5.086 4.527 0.001 0.000 0.346 51 F C 0.744 176.554 175.800 0.017 0.000 1.120 51 F CA -0.318 57.708 58.000 0.043 0.000 1.033 51 F CB 1.929 40.986 39.000 0.094 0.000 1.126 51 F HN 0.351 nan 8.300 nan 0.000 0.462 52 S N 4.913 120.707 115.700 0.158 0.000 2.474 52 S HA 0.700 5.171 4.470 0.001 0.000 0.321 52 S C -0.638 173.962 174.600 -0.000 0.000 1.080 52 S CA -0.665 57.554 58.200 0.031 0.000 1.106 52 S CB 0.607 63.782 63.200 -0.042 0.000 0.984 52 S HN 0.406 nan 8.310 nan 0.000 0.464 53 L N 2.931 124.132 121.223 -0.037 0.000 2.362 53 L HA 0.499 4.839 4.340 0.001 0.000 0.275 53 L C 0.218 177.017 176.870 -0.118 0.000 0.998 53 L CA -0.812 54.018 54.840 -0.016 0.000 0.820 53 L CB 1.416 43.529 42.059 0.090 0.000 1.270 53 L HN 0.692 nan 8.230 nan 0.000 0.415 54 H N -0.430 118.660 119.070 0.033 0.000 2.548 54 H HA 0.059 4.615 4.556 0.001 0.000 0.268 54 H C 0.765 176.115 175.328 0.036 0.000 0.975 54 H CA 0.248 56.309 56.048 0.023 0.000 1.195 54 H CB 0.550 30.315 29.762 0.006 0.000 1.397 54 H HN 0.440 nan 8.280 nan 0.000 0.572 55 S N 0.285 116.066 115.700 0.135 0.000 2.438 55 S HA 0.059 4.530 4.470 0.001 0.000 0.316 55 S C 0.844 175.556 174.600 0.187 0.000 1.084 55 S CA -0.746 57.528 58.200 0.124 0.000 1.107 55 S CB 0.021 63.248 63.200 0.045 0.000 0.981 55 S HN 0.244 nan 8.310 nan 0.000 0.466 56 F N 5.573 125.533 119.950 0.017 0.000 2.095 56 F HA -0.061 4.466 4.527 0.000 0.000 0.298 56 F C 2.237 178.048 175.800 0.018 0.000 1.104 56 F CA 1.789 59.797 58.000 0.013 0.000 1.232 56 F CB -1.089 37.915 39.000 0.007 0.000 0.987 56 F HN 0.755 nan 8.300 nan 0.000 0.475 57 A N 0.478 123.282 122.820 -0.027 0.000 1.883 57 A HA -0.122 4.198 4.320 0.001 0.000 0.217 57 A C 2.530 180.086 177.584 -0.046 0.000 1.186 57 A CA 2.475 54.429 52.037 -0.137 0.000 0.624 57 A CB -1.654 17.306 19.000 -0.067 0.000 0.822 57 A HN 0.520 nan 8.150 nan 0.000 0.444 58 A N 0.298 123.142 122.820 0.040 0.000 1.917 58 A HA -0.197 4.123 4.320 0.001 0.000 0.219 58 A C 2.538 180.233 177.584 0.186 0.000 1.182 58 A CA 2.882 55.011 52.037 0.153 0.000 0.633 58 A CB -1.119 17.945 19.000 0.106 0.000 0.819 58 A HN 1.115 nan 8.150 nan 0.000 0.448 59 S N -0.346 115.417 115.700 0.105 0.000 2.383 59 S HA -0.148 4.323 4.470 0.001 0.000 0.227 59 S C 1.980 176.567 174.600 -0.022 0.000 1.026 59 S CA 1.051 59.290 58.200 0.065 0.000 0.981 59 S CB -0.464 62.826 63.200 0.150 0.000 0.818 59 S HN 0.629 nan 8.310 nan 0.000 0.472 60 R N 0.839 121.289 120.500 -0.082 0.000 2.096 60 R HA 0.060 4.400 4.340 0.001 0.000 0.235 60 R C 2.662 178.916 176.300 -0.076 0.000 1.127 60 R CA 1.400 57.426 56.100 -0.123 0.000 0.968 60 R CB -0.295 29.849 30.300 -0.260 0.000 0.861 60 R HN 0.354 nan 8.270 nan 0.000 0.440 61 R N 1.120 121.591 120.500 -0.048 0.000 2.066 61 R HA -0.104 4.237 4.340 0.001 0.000 0.232 61 R C 2.104 178.304 176.300 -0.167 0.000 1.131 61 R CA 1.078 57.170 56.100 -0.013 0.000 0.955 61 R CB -0.716 29.654 30.300 0.116 0.000 0.851 61 R HN 0.116 nan 8.270 nan 0.000 0.432 62 L N 0.532 121.524 121.223 -0.386 0.000 1.989 62 L HA -0.116 4.224 4.340 0.001 0.000 0.211 62 L C 1.930 178.573 176.870 -0.378 0.000 1.071 62 L CA 1.810 56.219 54.840 -0.719 0.000 0.749 62 L CB -0.714 40.831 42.059 -0.857 0.000 0.890 62 L HN 0.314 nan 8.230 nan 0.000 0.431 63 L N -0.386 120.709 121.223 -0.214 0.000 2.013 63 L HA -0.269 4.071 4.340 0.001 0.000 0.212 63 L C 2.328 179.161 176.870 -0.062 0.000 1.073 63 L CA 1.559 56.335 54.840 -0.108 0.000 0.753 63 L CB -0.961 41.068 42.059 -0.049 0.000 0.890 63 L HN 0.372 nan 8.230 nan 0.000 0.432 64 N N -0.215 118.477 118.700 -0.013 0.000 2.188 64 N HA -0.128 4.612 4.740 0.001 0.000 0.184 64 N C 1.742 177.288 175.510 0.059 0.000 1.018 64 N CA 0.912 54.036 53.050 0.124 0.000 0.858 64 N CB -0.359 38.286 38.487 0.264 0.000 0.989 64 N HN 0.071 nan 8.380 nan 0.000 0.426 65 L N 0.886 122.045 121.223 -0.105 0.000 2.013 65 L HA -0.099 4.241 4.340 0.001 0.000 0.212 65 L C 2.174 178.908 176.870 -0.227 0.000 1.073 65 L CA 1.490 56.127 54.840 -0.338 0.000 0.753 65 L CB -0.756 41.094 42.059 -0.348 0.000 0.890 65 L HN 0.212 nan 8.230 nan 0.000 0.432 66 M N -1.334 118.170 119.600 -0.161 0.000 2.175 66 M HA -0.201 4.279 4.480 0.001 0.000 0.264 66 M C 2.215 178.488 176.300 -0.045 0.000 1.063 66 M CA 1.330 56.577 55.300 -0.090 0.000 1.119 66 M CB -0.924 31.631 32.600 -0.076 0.000 1.377 66 M HN 0.240 nan 8.290 nan 0.000 0.415 67 K N -0.581 119.801 120.400 -0.031 0.000 2.032 67 K HA -0.226 4.094 4.320 0.001 0.000 0.209 67 K C 2.048 178.640 176.600 -0.012 0.000 1.048 67 K CA 1.692 57.977 56.287 -0.003 0.000 0.927 67 K CB -0.415 32.108 32.500 0.038 0.000 0.712 67 K HN 0.251 nan 8.250 nan 0.000 0.441 68 Y N 1.290 121.479 120.300 -0.186 0.000 2.165 68 Y HA -0.199 4.351 4.550 0.001 0.000 0.286 68 Y C 1.646 177.445 175.900 -0.168 0.000 1.155 68 Y CA 1.492 59.451 58.100 -0.236 0.000 1.164 68 Y CB 0.004 38.116 38.460 -0.581 0.000 0.978 68 Y HN -0.010 nan 8.280 nan 0.000 0.513 69 L N -0.448 120.811 121.223 0.059 0.000 2.599 69 L HA 0.030 4.370 4.340 0.001 0.000 0.230 69 L C 0.940 177.792 176.870 -0.030 0.000 1.141 69 L CA 0.544 55.400 54.840 0.027 0.000 0.877 69 L CB -0.361 41.715 42.059 0.028 0.000 1.009 69 L HN 0.031 nan 8.230 nan 0.000 0.447 70 S N 0.146 115.818 115.700 -0.047 0.000 3.631 70 S HA -0.160 4.311 4.470 0.001 0.000 0.366 70 S C 0.030 174.618 174.600 -0.020 0.000 0.993 70 S CA 0.681 58.857 58.200 -0.040 0.000 1.167 70 S CB -1.147 62.021 63.200 -0.052 0.000 0.909 70 S HN 0.377 nan 8.310 nan 0.000 0.478 71 K N 1.605 121.998 120.400 -0.011 0.000 2.307 71 K HA 0.519 4.839 4.320 0.001 0.000 0.263 71 K C -2.467 174.141 176.600 0.014 0.000 0.973 71 K CA -1.672 54.618 56.287 0.004 0.000 0.846 71 K CB 1.681 34.189 32.500 0.013 0.000 1.100 71 K HN 0.251 nan 8.250 nan 0.000 0.438 72 P HA 0.222 nan 4.420 nan 0.000 0.281 72 P C -0.158 177.175 177.300 0.055 0.000 1.252 72 P CA -0.368 62.751 63.100 0.031 0.000 0.778 72 P CB 0.733 32.452 31.700 0.031 0.000 0.895 73 V N 2.902 122.845 119.914 0.049 0.000 2.924 73 V HA 0.071 4.192 4.120 0.001 0.000 0.305 73 V C 1.830 177.967 176.094 0.072 0.000 1.073 73 V CA 0.972 63.313 62.300 0.069 0.000 1.098 73 V CB 0.940 32.791 31.823 0.047 0.000 1.000 73 V HN 0.822 nan 8.190 nan 0.000 0.484 74 S N 1.283 117.036 115.700 0.089 0.000 2.524 74 S HA 0.260 4.730 4.470 0.001 0.000 0.222 74 S C 0.263 174.885 174.600 0.037 0.000 1.040 74 S CA 0.109 58.351 58.200 0.069 0.000 0.915 74 S CB 0.434 63.694 63.200 0.100 0.000 0.831 74 S HN 0.750 nan 8.310 nan 0.000 0.492 75 E N -0.101 120.124 120.200 0.041 0.000 2.363 75 E HA 0.639 4.989 4.350 0.001 0.000 0.281 75 E C -2.016 174.606 176.600 0.036 0.000 0.953 75 E CA -0.468 55.946 56.400 0.024 0.000 0.778 75 E CB 1.567 31.267 29.700 0.001 0.000 1.220 75 E HN 0.399 nan 8.360 nan 0.000 0.431 76 I N 4.605 125.191 120.570 0.028 0.000 2.478 76 I HA 0.520 4.690 4.170 0.001 0.000 0.287 76 I C -0.686 175.442 176.117 0.018 0.000 1.042 76 I CA -0.558 60.761 61.300 0.032 0.000 1.067 76 I CB 1.502 39.524 38.000 0.036 0.000 1.233 76 I HN 0.458 nan 8.210 nan 0.000 0.431 77 I N 6.274 126.852 120.570 0.014 0.000 2.533 77 I HA 0.393 4.563 4.170 0.001 0.000 0.290 77 I C -0.736 175.375 176.117 -0.011 0.000 1.056 77 I CA -0.883 60.415 61.300 -0.002 0.000 1.057 77 I CB 2.576 40.573 38.000 -0.006 0.000 1.240 77 I HN 0.146 nan 8.210 nan 0.000 0.423 78 V N 5.738 125.637 119.914 -0.025 0.000 2.407 78 V HA 0.316 4.437 4.120 0.001 0.000 0.278 78 V C -0.132 175.937 176.094 -0.041 0.000 1.037 78 V CA -0.455 61.820 62.300 -0.042 0.000 0.900 78 V CB 1.410 33.195 31.823 -0.064 0.000 0.983 78 V HN 0.655 nan 8.190 nan 0.000 0.459 79 E N 3.207 123.379 120.200 -0.045 0.000 2.145 79 E HA 0.481 4.831 4.350 0.001 0.000 0.262 79 E C 0.006 176.577 176.600 -0.049 0.000 0.883 79 E CA -0.503 55.873 56.400 -0.041 0.000 0.748 79 E CB 1.291 30.969 29.700 -0.036 0.000 1.140 79 E HN 0.730 nan 8.360 nan 0.000 0.417 80 K N 1.789 122.161 120.400 -0.047 0.000 2.412 80 K HA 0.396 4.716 4.320 0.001 0.000 0.284 80 K C 0.359 176.922 176.600 -0.062 0.000 1.046 80 K CA 0.511 56.763 56.287 -0.059 0.000 0.999 80 K CB 0.164 32.635 32.500 -0.048 0.000 0.941 80 K HN 0.662 nan 8.250 nan 0.000 0.474 81 S N 1.095 116.728 115.700 -0.112 0.000 2.625 81 S HA 0.292 4.762 4.470 0.001 0.000 0.258 81 S C 1.568 176.069 174.600 -0.165 0.000 1.256 81 S CA 0.392 58.490 58.200 -0.170 0.000 0.983 81 S CB -0.124 62.855 63.200 -0.369 0.000 1.032 81 S HN 0.942 nan 8.310 nan 0.000 0.572 82 H N 0.815 119.889 119.070 0.006 0.000 2.265 82 H HA -0.130 4.427 4.556 0.001 0.000 0.293 82 H C 0.721 176.049 175.328 -0.000 0.000 1.089 82 H CA 1.440 57.489 56.048 0.002 0.000 1.244 82 H CB -1.490 28.274 29.762 0.003 0.000 1.355 82 H HN 0.725 nan 8.280 nan 0.000 0.485 83 N N 1.289 119.889 118.700 -0.166 0.000 2.317 83 N HA -0.073 4.667 4.740 0.001 0.000 0.245 83 N C 1.339 176.795 175.510 -0.089 0.000 1.294 83 N CA 0.266 53.264 53.050 -0.085 0.000 0.924 83 N CB 0.467 38.888 38.487 -0.110 0.000 1.186 83 N HN 0.180 nan 8.380 nan 0.000 0.495 84 I N -1.261 119.277 120.570 -0.054 0.000 2.454 84 I HA -0.101 4.070 4.170 0.001 0.000 0.254 84 I C 1.492 177.566 176.117 -0.072 0.000 1.156 84 I CA 1.759 63.027 61.300 -0.053 0.000 1.433 84 I CB -1.797 36.182 38.000 -0.036 0.000 1.082 84 I HN 0.839 nan 8.210 nan 0.000 0.432 85 K N 2.634 122.985 120.400 -0.082 0.000 2.414 85 K HA 0.183 4.503 4.320 0.001 0.000 0.272 85 K C 0.568 177.104 176.600 -0.106 0.000 0.993 85 K CA 0.035 56.271 56.287 -0.085 0.000 0.964 85 K CB -0.048 32.410 32.500 -0.071 0.000 0.925 85 K HN 0.708 nan 8.250 nan 0.000 0.487 86 K N 0.341 120.688 120.400 -0.088 0.000 2.237 86 K HA 0.393 4.713 4.320 0.001 0.000 0.270 86 K C 1.119 177.683 176.600 -0.060 0.000 1.015 86 K CA 0.384 56.622 56.287 -0.082 0.000 0.949 86 K CB 1.198 33.648 32.500 -0.084 0.000 0.976 86 K HN 0.639 nan 8.250 nan 0.000 0.472 87 R N 1.967 122.434 120.500 -0.055 0.000 2.048 87 R HA 0.036 4.377 4.340 0.001 0.000 0.224 87 R C 0.573 176.855 176.300 -0.030 0.000 1.163 87 R CA 1.356 57.457 56.100 0.003 0.000 0.956 87 R CB -0.620 29.682 30.300 0.003 0.000 0.849 87 R HN 0.655 nan 8.270 nan 0.000 0.435 88 Y N -1.467 118.775 120.300 -0.097 0.000 2.545 88 Y HA 0.689 5.239 4.550 0.001 0.000 0.348 88 Y C -0.207 175.640 175.900 -0.089 0.000 1.002 88 Y CA -2.018 55.976 58.100 -0.177 0.000 1.039 88 Y CB 2.128 40.474 38.460 -0.190 0.000 1.271 88 Y HN 0.335 nan 8.280 nan 0.000 0.467 89 I N 1.966 122.498 120.570 -0.063 0.000 2.328 89 I HA 0.285 4.455 4.170 0.001 0.000 0.287 89 I C -0.521 175.604 176.117 0.014 0.000 1.012 89 I CA -0.799 60.496 61.300 -0.008 0.000 1.195 89 I CB 1.365 39.389 38.000 0.040 0.000 1.350 89 I HN 0.352 nan 8.210 nan 0.000 0.464 90 K N 7.151 127.560 120.400 0.016 0.000 2.267 90 K HA 0.537 4.858 4.320 0.001 0.000 0.282 90 K C -0.336 176.308 176.600 0.073 0.000 1.078 90 K CA -0.298 56.014 56.287 0.042 0.000 0.903 90 K CB 0.936 33.445 32.500 0.014 0.000 1.111 90 K HN 0.459 nan 8.250 nan 0.000 0.475 91 I N 2.526 123.179 120.570 0.139 0.000 2.339 91 I HA 0.266 4.437 4.170 0.001 0.000 0.290 91 I C 0.319 176.574 176.117 0.230 0.000 0.994 91 I CA -0.407 60.987 61.300 0.158 0.000 1.191 91 I CB 1.967 40.044 38.000 0.128 0.000 1.343 91 I HN 0.509 nan 8.210 nan 0.000 0.458 92 T N 5.395 120.039 114.554 0.149 0.000 2.859 92 T HA 0.786 5.137 4.350 0.001 0.000 0.281 92 T C -0.390 174.420 174.700 0.183 0.000 1.005 92 T CA -0.586 61.596 62.100 0.137 0.000 1.025 92 T CB 1.830 70.720 68.868 0.037 0.000 0.977 92 T HN 0.712 nan 8.240 nan 0.000 0.458 93 A N 2.420 125.384 122.820 0.240 0.000 2.574 93 A HA 0.639 4.959 4.320 0.001 0.000 0.297 93 A C -0.543 177.219 177.584 0.297 0.000 1.062 93 A CA -0.934 51.258 52.037 0.259 0.000 0.686 93 A CB 1.062 20.211 19.000 0.249 0.000 1.285 93 A HN 0.786 nan 8.150 nan 0.000 0.403 94 E N -0.071 120.258 120.200 0.216 0.000 2.438 94 E HA 0.214 4.565 4.350 0.001 0.000 0.261 94 E C -1.165 175.483 176.600 0.080 0.000 1.103 94 E CA 0.709 57.063 56.400 -0.076 0.000 0.959 94 E CB 0.572 30.193 29.700 -0.131 0.000 0.958 94 E HN 0.557 nan 8.360 nan 0.000 0.447 95 Y N 0.138 120.361 120.300 -0.129 0.000 2.373 95 Y HA 0.469 5.020 4.550 0.001 0.000 0.336 95 Y C -0.713 175.156 175.900 -0.051 0.000 0.979 95 Y CA -0.416 57.654 58.100 -0.051 0.000 1.080 95 Y CB 1.248 39.684 38.460 -0.040 0.000 1.190 95 Y HN 0.593 nan 8.280 nan 0.000 0.446 96 S N 3.814 119.159 115.700 -0.592 0.000 2.542 96 S HA 0.393 4.863 4.470 0.001 0.000 0.293 96 S C -0.435 173.727 174.600 -0.730 0.000 1.089 96 S CA -0.966 56.905 58.200 -0.548 0.000 0.961 96 S CB 0.986 64.036 63.200 -0.250 0.000 1.062 96 S HN 0.769 nan 8.310 nan 0.000 0.483 97 E N 2.014 121.905 120.200 -0.515 0.000 2.676 97 E HA 0.080 4.431 4.350 0.001 0.000 0.318 97 E C 0.818 177.326 176.600 -0.153 0.000 1.514 97 E CA 0.110 56.329 56.400 -0.302 0.000 1.667 97 E CB -0.261 29.348 29.700 -0.152 0.000 1.336 97 E HN 0.668 nan 8.360 nan 0.000 0.492 98 S N -1.345 114.266 115.700 -0.148 0.000 2.497 98 S HA -0.052 4.418 4.470 0.001 0.000 0.218 98 S C 2.046 176.626 174.600 -0.032 0.000 1.023 98 S CA -0.004 58.154 58.200 -0.070 0.000 0.913 98 S CB -0.252 62.911 63.200 -0.062 0.000 0.800 98 S HN 0.415 nan 8.310 nan 0.000 0.505 99 F N 1.500 121.434 119.950 -0.028 0.000 2.367 99 F HA 0.618 5.146 4.527 0.001 0.000 0.298 99 F C 2.130 177.980 175.800 0.083 0.000 1.094 99 F CA 0.637 58.670 58.000 0.054 0.000 1.409 99 F CB -0.951 38.133 39.000 0.141 0.000 1.064 99 F HN 0.581 nan 8.300 nan 0.000 0.528 100 M N 0.792 120.438 119.600 0.076 0.000 2.999 100 M HA 0.753 5.233 4.480 0.001 0.000 0.206 100 M C 0.361 176.683 176.300 0.037 0.000 1.111 100 M CA 0.292 55.638 55.300 0.076 0.000 0.946 100 M CB -0.697 31.981 32.600 0.130 0.000 1.330 100 M HN 1.046 nan 8.290 nan 0.000 0.533 101 V N 0.488 120.413 119.914 0.018 0.000 3.214 101 V HA 0.719 4.839 4.120 0.001 0.000 0.330 101 V C 0.239 176.340 176.094 0.012 0.000 1.403 101 V CA 0.214 62.522 62.300 0.013 0.000 1.143 101 V CB -0.328 31.498 31.823 0.004 0.000 1.098 101 V HN 0.833 nan 8.190 nan 0.000 0.463 102 I N 0.646 121.216 120.570 -0.000 0.000 2.499 102 I HA 0.704 4.874 4.170 0.001 0.000 0.288 102 I C -0.024 176.041 176.117 -0.086 0.000 1.048 102 I CA -0.398 60.883 61.300 -0.030 0.000 1.062 102 I CB 1.868 39.846 38.000 -0.037 0.000 1.238 102 I HN 0.239 nan 8.210 nan 0.000 0.426 103 E N 8.480 128.626 120.200 -0.089 0.000 2.092 103 E HA 0.458 4.808 4.350 0.001 0.000 0.271 103 E C -2.524 173.841 176.600 -0.392 0.000 0.919 103 E CA -1.644 54.635 56.400 -0.202 0.000 0.760 103 E CB 0.984 30.688 29.700 0.008 0.000 1.106 103 E HN 0.553 nan 8.360 nan 0.000 0.408 104 P HA 0.277 nan 4.420 nan 0.000 0.259 104 P C -0.220 176.717 177.300 -0.604 0.000 1.530 104 P CA -0.120 62.611 63.100 -0.616 0.000 1.022 104 P CB -0.134 31.159 31.700 -0.678 0.000 1.514 105 F N -1.582 118.047 119.950 -0.535 0.000 2.746 105 F HA 0.252 4.779 4.527 0.001 0.000 0.297 105 F C 1.341 176.898 175.800 -0.405 0.000 1.113 105 F CA 0.326 57.953 58.000 -0.623 0.000 1.367 105 F CB -0.403 38.074 39.000 -0.872 0.000 1.111 105 F HN -0.197 nan 8.300 nan 0.000 0.590 106 F N -1.137 118.957 119.950 0.240 0.000 2.678 106 F HA 0.234 4.761 4.527 0.001 0.000 0.305 106 F C 0.247 176.205 175.800 0.262 0.000 1.090 106 F CA -0.677 57.468 58.000 0.242 0.000 1.272 106 F CB 0.026 39.103 39.000 0.129 0.000 1.060 106 F HN -0.227 nan 8.300 nan 0.000 0.576 107 D N 0.562 121.113 120.400 0.250 0.000 2.471 107 D HA 0.126 4.766 4.640 0.001 0.000 0.245 107 D C 1.044 177.265 176.300 -0.132 0.000 1.116 107 D CA -0.007 54.051 54.000 0.096 0.000 0.853 107 D CB 2.255 43.096 40.800 0.069 0.000 1.123 107 D HN -0.016 nan 8.370 nan 0.000 0.540 108 V N 4.834 124.483 119.914 -0.442 0.000 2.324 108 V HA -0.278 3.842 4.120 0.001 0.000 0.250 108 V C 2.125 178.082 176.094 -0.229 0.000 1.060 108 V CA 2.898 64.727 62.300 -0.785 0.000 1.042 108 V CB -0.400 30.971 31.823 -0.753 0.000 0.650 108 V HN 0.700 nan 8.190 nan 0.000 0.450 109 A N -0.191 122.561 122.820 -0.113 0.000 1.865 109 A HA -0.197 4.123 4.320 0.001 0.000 0.217 109 A C 2.149 179.725 177.584 -0.013 0.000 1.191 109 A CA 2.359 54.372 52.037 -0.040 0.000 0.623 109 A CB -0.675 18.312 19.000 -0.021 0.000 0.826 109 A HN 0.604 nan 8.150 nan 0.000 0.444 110 L N -2.336 118.886 121.223 -0.003 0.000 2.093 110 L HA -0.101 4.239 4.340 0.001 0.000 0.208 110 L C 2.486 179.407 176.870 0.085 0.000 1.085 110 L CA 1.224 56.073 54.840 0.016 0.000 0.755 110 L CB -0.544 41.505 42.059 -0.016 0.000 0.904 110 L HN 0.464 nan 8.230 nan 0.000 0.435 111 F N 0.483 120.392 119.950 -0.067 0.000 2.146 111 F HA -0.155 4.372 4.527 0.001 0.000 0.298 111 F C 2.277 178.161 175.800 0.141 0.000 1.096 111 F CA 1.222 59.256 58.000 0.057 0.000 1.275 111 F CB -0.402 38.624 39.000 0.044 0.000 1.008 111 F HN -0.272 nan 8.300 nan 0.000 0.480 112 V N -0.082 119.820 119.914 -0.022 0.000 2.287 112 V HA -0.344 3.776 4.120 0.001 0.000 0.248 112 V C 2.491 178.486 176.094 -0.164 0.000 1.053 112 V CA 2.245 64.452 62.300 -0.155 0.000 1.027 112 V CB -1.057 30.729 31.823 -0.062 0.000 0.646 112 V HN 0.406 nan 8.190 nan 0.000 0.447 113 S N 0.015 115.680 115.700 -0.058 0.000 2.359 113 S HA -0.250 4.221 4.470 0.001 0.000 0.224 113 S C 1.799 176.402 174.600 0.006 0.000 1.035 113 S CA 2.015 60.203 58.200 -0.020 0.000 1.018 113 S CB -0.618 62.590 63.200 0.015 0.000 0.876 113 S HN 0.593 nan 8.310 nan 0.000 0.448 114 F N 2.700 122.577 119.950 -0.121 0.000 2.095 114 F HA -0.101 4.427 4.527 0.001 0.000 0.298 114 F C 1.835 177.559 175.800 -0.127 0.000 1.104 114 F CA 1.180 59.116 58.000 -0.106 0.000 1.232 114 F CB -0.606 38.322 39.000 -0.119 0.000 0.987 114 F HN 0.081 nan 8.300 nan 0.000 0.475 115 L N -0.037 120.902 121.223 -0.474 0.000 2.079 115 L HA -0.228 4.112 4.340 0.001 0.000 0.210 115 L C 2.737 179.446 176.870 -0.268 0.000 1.081 115 L CA 1.684 56.244 54.840 -0.467 0.000 0.752 115 L CB -0.781 40.956 42.059 -0.536 0.000 0.896 115 L HN 0.125 nan 8.230 nan 0.000 0.433 116 R N 0.220 120.580 120.500 -0.233 0.000 2.091 116 R HA -0.154 4.186 4.340 0.001 0.000 0.238 116 R C 2.270 178.516 176.300 -0.091 0.000 1.136 116 R CA 1.519 57.555 56.100 -0.108 0.000 0.959 116 R CB -0.463 29.796 30.300 -0.069 0.000 0.856 116 R HN 0.415 nan 8.270 nan 0.000 0.437 117 G N 1.091 109.810 108.800 -0.134 0.000 2.453 117 G HA2 -0.248 3.712 3.960 0.001 0.000 0.215 117 G HA3 -0.248 3.712 3.960 0.001 0.000 0.215 117 G C 1.203 175.783 174.900 -0.533 0.000 1.201 117 G CA 0.502 45.449 45.100 -0.254 0.000 0.784 117 G HN 0.153 nan 8.290 nan 0.000 0.545 118 L N -0.136 120.848 121.223 -0.398 0.000 2.010 118 L HA -0.121 4.220 4.340 0.001 0.000 0.219 118 L C 2.531 179.301 176.870 -0.166 0.000 1.077 118 L CA 1.574 56.239 54.840 -0.292 0.000 0.773 118 L CB -1.300 40.574 42.059 -0.308 0.000 0.892 118 L HN 0.279 nan 8.230 nan 0.000 0.436 119 F N -0.769 119.079 119.950 -0.169 0.000 2.146 119 F HA -0.182 4.345 4.527 0.000 0.000 0.298 119 F C 2.297 178.026 175.800 -0.118 0.000 1.096 119 F CA 1.238 59.206 58.000 -0.052 0.000 1.275 119 F CB -0.335 38.733 39.000 0.114 0.000 1.008 119 F HN -0.021 nan 8.300 nan 0.000 0.480 120 L N -0.219 120.817 121.223 -0.312 0.000 1.989 120 L HA -0.270 4.070 4.340 0.001 0.000 0.211 120 L C 2.784 179.389 176.870 -0.441 0.000 1.071 120 L CA 1.918 56.528 54.840 -0.384 0.000 0.749 120 L CB -0.967 40.920 42.059 -0.287 0.000 0.890 120 L HN 0.303 nan 8.230 nan 0.000 0.431 121 S N -1.190 114.142 115.700 -0.613 0.000 2.371 121 S HA -0.038 4.433 4.470 0.001 0.000 0.224 121 S C 1.663 176.154 174.600 -0.181 0.000 1.029 121 S CA 0.846 58.802 58.200 -0.405 0.000 0.978 121 S CB -0.343 62.532 63.200 -0.543 0.000 0.833 121 S HN 0.408 nan 8.310 nan 0.000 0.466 122 G N 0.404 109.085 108.800 -0.199 0.000 3.274 122 G HA2 0.550 4.511 3.960 0.001 0.000 0.250 122 G HA3 0.550 4.511 3.960 0.001 0.000 0.250 122 G C 0.319 175.149 174.900 -0.116 0.000 1.024 122 G CA 0.063 45.110 45.100 -0.088 0.000 0.840 122 G HN 0.720 nan 8.290 nan 0.000 0.522 123 G N 0.275 108.903 108.800 -0.287 0.000 2.437 123 G HA2 0.557 4.518 3.960 0.001 0.000 0.319 123 G HA3 0.557 4.518 3.960 0.001 0.000 0.319 123 G C -0.284 174.396 174.900 -0.367 0.000 1.158 123 G CA 0.200 45.108 45.100 -0.321 0.000 0.899 123 G HN 0.873 nan 8.290 nan 0.000 0.502 124 S N -0.215 115.461 115.700 -0.039 0.000 2.565 124 S HA 0.750 5.220 4.470 0.001 0.000 0.269 124 S C -0.672 174.074 174.600 0.243 0.000 1.153 124 S CA -0.794 57.430 58.200 0.040 0.000 0.835 124 S CB 1.814 65.005 63.200 -0.015 0.000 1.122 124 S HN 1.469 nan 8.310 nan 0.000 0.462 125 M N 0.817 120.569 119.600 0.254 0.000 2.520 125 M HA 0.617 5.097 4.480 0.001 0.000 0.283 125 M C -1.095 175.283 176.300 0.129 0.000 1.237 125 M CA -0.310 55.121 55.300 0.219 0.000 0.885 125 M CB 1.844 34.612 32.600 0.280 0.000 1.727 125 M HN 0.698 nan 8.290 nan 0.000 0.468 126 T N 1.087 115.666 114.554 0.041 0.000 2.899 126 T HA 0.261 4.611 4.350 0.001 0.000 0.284 126 T C -0.138 174.351 174.700 -0.352 0.000 1.004 126 T CA -0.388 61.706 62.100 -0.009 0.000 1.043 126 T CB 0.618 69.561 68.868 0.126 0.000 1.013 126 T HN 0.735 nan 8.240 nan 0.000 0.518 127 N N 2.869 121.255 118.700 -0.523 0.000 2.452 127 N HA 0.138 4.878 4.740 0.001 0.000 0.266 127 N C -1.864 173.154 175.510 -0.820 0.000 1.209 127 N CA -1.682 50.659 53.050 -1.182 0.000 0.929 127 N CB 1.449 39.344 38.487 -0.986 0.000 1.063 127 N HN 0.346 nan 8.380 nan 0.000 0.472 128 P HA -0.063 nan 4.420 nan 0.000 0.228 128 P C 1.072 178.266 177.300 -0.176 0.000 1.151 128 P CA 0.719 63.720 63.100 -0.165 0.000 0.770 128 P CB 0.191 31.865 31.700 -0.042 0.000 0.786 129 R N -0.210 120.044 120.500 -0.410 0.000 2.193 129 R HA -0.154 4.187 4.340 0.001 0.000 0.229 129 R C 1.140 177.283 176.300 -0.262 0.000 1.110 129 R CA 1.535 57.449 56.100 -0.310 0.000 0.988 129 R CB -0.215 29.903 30.300 -0.303 0.000 0.871 129 R HN 0.283 nan 8.270 nan 0.000 0.458 130 Y N -4.402 115.873 120.300 -0.041 0.000 2.432 130 Y HA 0.410 4.960 4.550 0.000 0.000 0.252 130 Y C -0.208 175.680 175.900 -0.020 0.000 1.097 130 Y CA -0.918 57.157 58.100 -0.040 0.000 1.250 130 Y CB 0.175 38.621 38.460 -0.025 0.000 1.245 130 Y HN -0.003 nan 8.280 nan 0.000 0.522 131 H N -0.588 118.426 119.070 -0.093 0.000 3.139 131 H HA 0.370 4.926 4.556 0.001 0.000 0.325 131 H C -2.356 172.960 175.328 -0.020 0.000 1.146 131 H CA -1.613 54.372 56.048 -0.105 0.000 1.351 131 H CB 0.547 30.354 29.762 0.074 0.000 2.005 131 H HN -0.056 nan 8.280 nan 0.000 0.517 132 Y N 4.028 124.041 120.300 -0.478 0.000 2.454 132 Y HA 0.433 4.983 4.550 0.000 0.000 0.345 132 Y C -0.022 175.624 175.900 -0.424 0.000 0.970 132 Y CA -0.434 57.446 58.100 -0.367 0.000 1.204 132 Y CB 0.318 38.625 38.460 -0.255 0.000 1.122 132 Y HN 0.662 nan 8.280 nan 0.000 0.514 133 H N 3.176 122.150 119.070 -0.159 0.000 3.188 133 H HA 0.523 5.080 4.556 0.001 0.000 0.325 133 H C -2.093 173.249 175.328 0.024 0.000 1.033 133 H CA -0.598 55.428 56.048 -0.037 0.000 1.443 133 H CB 1.013 30.819 29.762 0.074 0.000 1.968 133 H HN 0.729 nan 8.280 nan 0.000 0.449 134 L N 4.378 125.745 121.223 0.239 0.000 2.386 134 L HA 0.590 4.931 4.340 0.001 0.000 0.271 134 L C -1.237 175.786 176.870 0.255 0.000 0.993 134 L CA -0.390 54.569 54.840 0.199 0.000 0.819 134 L CB 1.891 43.913 42.059 -0.062 0.000 1.294 134 L HN 0.710 nan 8.230 nan 0.000 0.414 135 E N 4.687 125.052 120.200 0.277 0.000 2.314 135 E HA 0.579 4.930 4.350 0.001 0.000 0.272 135 E C -1.541 175.151 176.600 0.154 0.000 0.884 135 E CA -0.647 55.899 56.400 0.243 0.000 0.753 135 E CB 3.080 32.934 29.700 0.256 0.000 1.213 135 E HN 0.478 nan 8.360 nan 0.000 0.432 136 I N 2.245 122.881 120.570 0.111 0.000 2.534 136 I HA 0.208 4.378 4.170 0.001 0.000 0.288 136 I C -0.581 175.582 176.117 0.077 0.000 1.077 136 I CA -0.861 60.487 61.300 0.081 0.000 1.051 136 I CB 1.974 40.021 38.000 0.079 0.000 1.234 136 I HN 0.408 nan 8.210 nan 0.000 0.425 137 N N 5.921 124.658 118.700 0.061 0.000 2.452 137 N HA 0.339 5.079 4.740 0.001 0.000 0.266 137 N C -1.256 174.318 175.510 0.107 0.000 1.209 137 N CA 0.137 53.239 53.050 0.086 0.000 0.929 137 N CB 0.488 39.024 38.487 0.081 0.000 1.063 137 N HN 0.410 nan 8.380 nan 0.000 0.472 138 L N 5.884 127.189 121.223 0.137 0.000 2.617 138 L HA 0.305 4.646 4.340 0.001 0.000 0.259 138 L C -0.659 176.319 176.870 0.179 0.000 0.995 138 L CA -0.455 54.484 54.840 0.164 0.000 0.899 138 L CB 0.276 42.427 42.059 0.154 0.000 1.181 138 L HN 0.603 nan 8.230 nan 0.000 0.437 139 F N 2.007 122.005 119.950 0.080 0.000 2.206 139 F HA 0.139 4.666 4.527 0.001 0.000 0.298 139 F C 1.221 177.064 175.800 0.071 0.000 1.090 139 F CA 0.806 58.846 58.000 0.066 0.000 1.323 139 F CB 0.326 39.358 39.000 0.053 0.000 1.028 139 F HN 0.591 nan 8.300 nan 0.000 0.492 140 E N 1.257 121.543 120.200 0.142 0.000 2.299 140 E HA -0.034 4.317 4.350 0.001 0.000 0.272 140 E C 0.980 177.565 176.600 -0.024 0.000 1.043 140 E CA -0.087 56.362 56.400 0.082 0.000 0.895 140 E CB 0.709 30.522 29.700 0.188 0.000 1.011 140 E HN 0.448 nan 8.360 nan 0.000 0.432 141 E N 3.188 123.322 120.200 -0.110 0.000 2.077 141 E HA -0.267 4.084 4.350 0.001 0.000 0.193 141 E C 2.048 178.630 176.600 -0.030 0.000 0.989 141 E CA 1.458 57.803 56.400 -0.093 0.000 0.800 141 E CB 0.047 29.682 29.700 -0.109 0.000 0.746 141 E HN 0.752 nan 8.360 nan 0.000 0.452 142 E N 1.082 121.279 120.200 -0.005 0.000 2.077 142 E HA -0.183 4.168 4.350 0.001 0.000 0.193 142 E C 2.076 178.666 176.600 -0.017 0.000 0.989 142 E CA 1.837 58.233 56.400 -0.007 0.000 0.800 142 E CB -1.287 28.424 29.700 0.018 0.000 0.746 142 E HN 0.236 nan 8.360 nan 0.000 0.452 143 T N 0.825 115.415 114.554 0.060 0.000 2.701 143 T HA -0.006 4.344 4.350 0.001 0.000 0.263 143 T C 2.129 176.908 174.700 0.132 0.000 1.040 143 T CA 1.000 63.183 62.100 0.138 0.000 1.147 143 T CB -0.378 68.668 68.868 0.296 0.000 0.865 143 T HN 0.307 nan 8.240 nan 0.000 0.426 144 L N 0.668 121.962 121.223 0.119 0.000 2.010 144 L HA -0.299 4.042 4.340 0.001 0.000 0.219 144 L C 2.947 179.851 176.870 0.055 0.000 1.077 144 L CA 1.890 56.789 54.840 0.098 0.000 0.773 144 L CB -0.661 41.421 42.059 0.038 0.000 0.892 144 L HN 0.327 nan 8.230 nan 0.000 0.436 145 A N -0.472 122.344 122.820 -0.007 0.000 1.873 145 A HA -0.174 4.147 4.320 0.001 0.000 0.215 145 A C 2.113 179.641 177.584 -0.094 0.000 1.186 145 A CA 1.446 53.459 52.037 -0.039 0.000 0.616 145 A CB -0.666 18.302 19.000 -0.053 0.000 0.823 145 A HN 0.433 nan 8.150 nan 0.000 0.442 146 L N -0.602 120.482 121.223 -0.231 0.000 2.141 146 L HA -0.126 4.215 4.340 0.001 0.000 0.209 146 L C 2.630 179.278 176.870 -0.369 0.000 1.094 146 L CA 1.571 56.101 54.840 -0.516 0.000 0.763 146 L CB -0.778 40.570 42.059 -1.186 0.000 0.908 146 L HN 0.340 nan 8.230 nan 0.000 0.437 147 T N -0.914 113.643 114.554 0.005 0.000 2.904 147 T HA -0.122 4.229 4.350 0.001 0.000 0.267 147 T C 2.056 176.978 174.700 0.369 0.000 1.059 147 T CA 0.972 63.358 62.100 0.476 0.000 1.137 147 T CB -0.091 69.158 68.868 0.636 0.000 0.879 147 T HN 0.264 nan 8.240 nan 0.000 0.467 148 R N 0.861 121.471 120.500 0.184 0.000 2.075 148 R HA 0.039 4.380 4.340 0.001 0.000 0.232 148 R C 2.583 178.942 176.300 0.097 0.000 1.126 148 R CA 1.071 57.258 56.100 0.145 0.000 0.963 148 R CB -0.127 30.220 30.300 0.079 0.000 0.858 148 R HN 0.276 nan 8.270 nan 0.000 0.435 149 K N 0.260 120.668 120.400 0.014 0.000 2.009 149 K HA -0.115 4.205 4.320 0.001 0.000 0.210 149 K C 2.012 178.564 176.600 -0.080 0.000 1.049 149 K CA 1.834 58.093 56.287 -0.047 0.000 0.929 149 K CB -0.037 32.406 32.500 -0.095 0.000 0.714 149 K HN 0.019 nan 8.250 nan 0.000 0.440 150 S N 1.098 116.722 115.700 -0.127 0.000 2.423 150 S HA -0.051 4.419 4.470 0.001 0.000 0.231 150 S C 1.811 176.472 174.600 0.101 0.000 1.014 150 S CA 0.802 58.826 58.200 -0.293 0.000 0.965 150 S CB -0.111 62.571 63.200 -0.863 0.000 0.785 150 S HN 0.248 nan 8.310 nan 0.000 0.495 151 L N 0.781 122.248 121.223 0.407 0.000 2.093 151 L HA -0.100 4.241 4.340 0.001 0.000 0.208 151 L C 2.465 179.551 176.870 0.359 0.000 1.085 151 L CA 1.083 56.290 54.840 0.611 0.000 0.755 151 L CB -0.301 42.067 42.059 0.515 0.000 0.904 151 L HN 0.167 nan 8.230 nan 0.000 0.435 152 K N 0.257 120.757 120.400 0.167 0.000 2.031 152 K HA -0.146 4.175 4.320 0.001 0.000 0.205 152 K C 1.692 178.286 176.600 -0.011 0.000 1.049 152 K CA 1.551 57.883 56.287 0.074 0.000 0.939 152 K CB -0.235 32.279 32.500 0.022 0.000 0.717 152 K HN 0.150 nan 8.250 nan 0.000 0.438 153 D N -0.458 119.857 120.400 -0.140 0.000 2.084 153 D HA -0.127 4.513 4.640 0.001 0.000 0.194 153 D C 1.843 177.925 176.300 -0.364 0.000 0.990 153 D CA 1.275 55.084 54.000 -0.318 0.000 0.826 153 D CB -0.236 40.240 40.800 -0.540 0.000 0.971 153 D HN 0.181 nan 8.370 nan 0.000 0.453 154 F N -0.662 119.145 119.950 -0.238 0.000 2.234 154 F HA 0.040 4.568 4.527 0.001 0.000 0.296 154 F C 1.611 176.965 175.800 -0.743 0.000 1.089 154 F CA 0.628 58.278 58.000 -0.584 0.000 1.343 154 F CB -0.268 38.169 39.000 -0.937 0.000 1.040 154 F HN -0.100 nan 8.300 nan 0.000 0.498 155 F N -1.435 118.684 119.950 0.281 0.000 2.781 155 F HA 0.268 4.795 4.527 0.001 0.000 0.322 155 F C 0.674 176.544 175.800 0.117 0.000 1.108 155 F CA -0.637 57.475 58.000 0.186 0.000 1.179 155 F CB -0.722 38.397 39.000 0.197 0.000 1.072 155 F HN -0.147 nan 8.300 nan 0.000 0.545 156 N N 1.771 120.584 118.700 0.188 0.000 2.735 156 N HA -0.238 4.503 4.740 0.001 0.000 0.248 156 N C -0.629 174.960 175.510 0.132 0.000 1.083 156 N CA 0.342 53.462 53.050 0.117 0.000 0.703 156 N CB -1.235 37.303 38.487 0.084 0.000 1.005 156 N HN 0.409 nan 8.380 nan 0.000 0.550 157 I N 0.467 121.150 120.570 0.189 0.000 2.385 157 I HA 0.195 4.366 4.170 0.001 0.000 0.294 157 I C 0.033 176.208 176.117 0.096 0.000 0.988 157 I CA -0.728 60.662 61.300 0.151 0.000 1.265 157 I CB 1.045 39.181 38.000 0.227 0.000 1.388 157 I HN 0.096 nan 8.210 nan 0.000 0.480 158 N N 6.577 125.298 118.700 0.035 0.000 2.589 158 N HA 0.415 5.156 4.740 0.001 0.000 0.232 158 N C -0.570 174.928 175.510 -0.021 0.000 1.015 158 N CA -0.237 52.819 53.050 0.011 0.000 0.931 158 N CB 1.693 40.174 38.487 -0.009 0.000 1.150 158 N HN 0.579 nan 8.380 nan 0.000 0.512 159 A N 1.142 123.969 122.820 0.012 0.000 2.312 159 A HA 0.822 5.142 4.320 0.001 0.000 0.326 159 A C 0.667 178.267 177.584 0.027 0.000 1.172 159 A CA -0.505 51.529 52.037 -0.005 0.000 0.821 159 A CB 0.909 19.934 19.000 0.043 0.000 1.166 159 A HN 0.531 nan 8.150 nan 0.000 0.493 160 G N -0.521 108.311 108.800 0.052 0.000 2.887 160 G HA2 0.592 4.552 3.960 0.001 0.000 0.277 160 G HA3 0.592 4.552 3.960 0.001 0.000 0.277 160 G C -0.942 174.041 174.900 0.138 0.000 1.346 160 G CA -0.418 44.750 45.100 0.113 0.000 1.058 160 G HN 0.856 nan 8.290 nan 0.000 0.535 161 I N 0.276 120.911 120.570 0.109 0.000 2.545 161 I HA 0.484 4.655 4.170 0.001 0.000 0.292 161 I C -0.394 175.734 176.117 0.020 0.000 1.040 161 I CA -0.667 60.670 61.300 0.063 0.000 1.068 161 I CB 1.218 39.234 38.000 0.027 0.000 1.251 161 I HN 0.424 nan 8.210 nan 0.000 0.424 162 I N 3.855 124.419 120.570 -0.011 0.000 2.378 162 I HA 0.467 4.637 4.170 0.001 0.000 0.291 162 I C 0.026 176.125 176.117 -0.029 0.000 0.992 162 I CA -0.500 60.758 61.300 -0.071 0.000 1.154 162 I CB 1.364 39.282 38.000 -0.137 0.000 1.315 162 I HN 0.600 nan 8.210 nan 0.000 0.448 163 E N 6.423 126.606 120.200 -0.029 0.000 2.145 163 E HA 0.494 4.844 4.350 0.001 0.000 0.262 163 E C -1.443 175.155 176.600 -0.004 0.000 0.883 163 E CA -0.739 55.654 56.400 -0.010 0.000 0.748 163 E CB 2.605 32.296 29.700 -0.015 0.000 1.140 163 E HN 0.247 nan 8.360 nan 0.000 0.417 164 L N 3.311 124.543 121.223 0.015 0.000 2.482 164 L HA 0.360 4.701 4.340 0.001 0.000 0.269 164 L C -0.771 176.122 176.870 0.038 0.000 0.967 164 L CA -0.152 54.698 54.840 0.017 0.000 0.851 164 L CB 1.005 43.067 42.059 0.006 0.000 1.242 164 L HN 0.490 nan 8.230 nan 0.000 0.404 165 R N 3.911 124.434 120.500 0.038 0.000 3.059 165 R HA -0.221 4.119 4.340 0.001 0.000 0.251 165 R C 0.862 177.207 176.300 0.076 0.000 0.886 165 R CA 0.930 57.057 56.100 0.046 0.000 0.634 165 R CB -2.250 28.069 30.300 0.033 0.000 1.282 165 R HN 1.207 nan 8.270 nan 0.000 0.487 166 N N -2.119 116.647 118.700 0.110 0.000 2.714 166 N HA -0.255 4.486 4.740 0.001 0.000 0.250 166 N C 0.147 175.813 175.510 0.261 0.000 1.117 166 N CA 1.834 55.002 53.050 0.196 0.000 0.719 166 N CB -1.705 36.856 38.487 0.124 0.000 1.081 166 N HN 0.992 nan 8.380 nan 0.000 0.557 167 T N -4.143 110.533 114.554 0.204 0.000 2.916 167 T HA 0.798 5.148 4.350 0.001 0.000 0.292 167 T C -0.522 174.269 174.700 0.152 0.000 1.055 167 T CA -0.748 61.491 62.100 0.232 0.000 1.009 167 T CB 2.028 70.980 68.868 0.138 0.000 1.118 167 T HN 0.595 nan 8.240 nan 0.000 0.497 168 R N 1.041 121.629 120.500 0.146 0.000 2.621 168 R HA 0.577 4.917 4.340 0.001 0.000 0.284 168 R C -1.020 175.326 176.300 0.078 0.000 0.998 168 R CA -1.123 55.008 56.100 0.052 0.000 0.895 168 R CB 1.987 32.260 30.300 -0.045 0.000 1.195 168 R HN 0.525 nan 8.270 nan 0.000 0.450 169 K N 2.703 123.139 120.400 0.060 0.000 2.378 169 K HA 0.317 4.638 4.320 0.001 0.000 0.252 169 K C -0.540 176.116 176.600 0.092 0.000 0.931 169 K CA -0.982 55.354 56.287 0.082 0.000 0.794 169 K CB 2.149 34.701 32.500 0.086 0.000 1.181 169 K HN 0.316 nan 8.250 nan 0.000 0.425 170 L N 3.134 124.419 121.223 0.103 0.000 2.453 170 L HA 0.154 4.495 4.340 0.001 0.000 0.272 170 L C -0.965 175.995 176.870 0.149 0.000 1.182 170 L CA 0.264 55.168 54.840 0.107 0.000 0.858 170 L CB -0.173 41.938 42.059 0.086 0.000 1.120 170 L HN 0.590 nan 8.230 nan 0.000 0.474 171 Y N 5.677 125.958 120.300 -0.032 0.000 2.391 171 Y HA 0.572 5.123 4.550 0.001 0.000 0.341 171 Y C -0.750 175.090 175.900 -0.101 0.000 0.965 171 Y CA -1.446 56.613 58.100 -0.068 0.000 1.067 171 Y CB 1.345 39.760 38.460 -0.075 0.000 1.199 171 Y HN 0.471 nan 8.280 nan 0.000 0.450 172 I N 6.798 127.070 120.570 -0.497 0.000 2.498 172 I HA 0.396 4.567 4.170 0.001 0.000 0.290 172 I C 0.260 175.931 176.117 -0.742 0.000 1.032 172 I CA -0.548 60.414 61.300 -0.565 0.000 1.073 172 I CB 2.342 40.122 38.000 -0.366 0.000 1.251 172 I HN 0.666 nan 8.210 nan 0.000 0.426 173 K N 2.711 122.704 120.400 -0.678 0.000 2.436 173 K HA 0.149 4.469 4.320 0.001 0.000 0.198 173 K C 0.725 177.180 176.600 -0.240 0.000 1.174 173 K CA 0.253 56.224 56.287 -0.526 0.000 0.951 173 K CB 0.703 32.900 32.500 -0.505 0.000 1.040 173 K HN 0.602 nan 8.250 nan 0.000 0.536 174 S N 1.114 116.672 115.700 -0.236 0.000 2.489 174 S HA 0.092 4.562 4.470 0.001 0.000 0.277 174 S C 1.134 175.553 174.600 -0.302 0.000 1.230 174 S CA -0.621 57.460 58.200 -0.198 0.000 1.053 174 S CB 0.984 64.099 63.200 -0.142 0.000 0.955 174 S HN 0.272 nan 8.310 nan 0.000 0.488 175 I N 4.781 125.033 120.570 -0.531 0.000 2.335 175 I HA -0.092 4.079 4.170 0.001 0.000 0.251 175 I C 2.269 178.183 176.117 -0.338 0.000 1.129 175 I CA 1.591 62.495 61.300 -0.661 0.000 1.402 175 I CB -0.504 36.798 38.000 -1.162 0.000 1.069 175 I HN 0.810 nan 8.210 nan 0.000 0.424 176 K N 0.616 120.872 120.400 -0.239 0.000 1.985 176 K HA -0.219 4.102 4.320 0.001 0.000 0.210 176 K C 1.749 178.289 176.600 -0.100 0.000 1.047 176 K CA 2.171 58.378 56.287 -0.134 0.000 0.932 176 K CB -0.553 31.894 32.500 -0.088 0.000 0.716 176 K HN 0.325 nan 8.250 nan 0.000 0.439 177 D N 0.760 121.101 120.400 -0.098 0.000 2.182 177 D HA -0.140 4.501 4.640 0.001 0.000 0.201 177 D C 2.006 178.266 176.300 -0.067 0.000 0.986 177 D CA 0.930 54.895 54.000 -0.059 0.000 0.847 177 D CB -0.170 40.585 40.800 -0.075 0.000 0.942 177 D HN 0.308 nan 8.370 nan 0.000 0.467 178 I N 0.205 120.694 120.570 -0.134 0.000 2.202 178 I HA -0.215 3.956 4.170 0.001 0.000 0.242 178 I C 2.372 178.454 176.117 -0.058 0.000 1.091 178 I CA 0.637 61.864 61.300 -0.123 0.000 1.368 178 I CB -0.123 37.774 38.000 -0.171 0.000 1.058 178 I HN -0.018 nan 8.210 nan 0.000 0.410 179 L N -0.078 121.091 121.223 -0.091 0.000 2.017 179 L HA -0.197 4.144 4.340 0.001 0.000 0.208 179 L C 2.610 179.435 176.870 -0.074 0.000 1.073 179 L CA 1.075 55.870 54.840 -0.076 0.000 0.745 179 L CB -0.621 41.387 42.059 -0.085 0.000 0.894 179 L HN 0.084 nan 8.230 nan 0.000 0.432 180 V N -0.425 119.453 119.914 -0.061 0.000 2.407 180 V HA -0.325 3.796 4.120 0.001 0.000 0.248 180 V C 2.230 178.206 176.094 -0.196 0.000 1.055 180 V CA 1.963 64.213 62.300 -0.083 0.000 1.049 180 V CB -0.626 31.194 31.823 -0.005 0.000 0.662 180 V HN 0.341 nan 8.190 nan 0.000 0.455 181 F N 0.304 120.083 119.950 -0.285 0.000 2.102 181 F HA -0.174 4.353 4.527 0.001 0.000 0.298 181 F C 2.057 177.628 175.800 -0.380 0.000 1.105 181 F CA 1.775 59.552 58.000 -0.371 0.000 1.239 181 F CB -0.163 38.656 39.000 -0.302 0.000 0.991 181 F HN 0.019 nan 8.300 nan 0.000 0.474 182 L N -0.148 120.971 121.223 -0.173 0.000 2.093 182 L HA -0.170 4.170 4.340 0.001 0.000 0.208 182 L C 2.348 179.044 176.870 -0.291 0.000 1.085 182 L CA 1.478 56.162 54.840 -0.260 0.000 0.755 182 L CB -0.776 41.208 42.059 -0.126 0.000 0.904 182 L HN 0.147 nan 8.230 nan 0.000 0.435 183 E N 0.320 120.381 120.200 -0.231 0.000 2.058 183 E HA -0.251 4.100 4.350 0.001 0.000 0.194 183 E C 2.314 178.758 176.600 -0.260 0.000 0.997 183 E CA 1.439 57.721 56.400 -0.196 0.000 0.801 183 E CB -0.214 29.403 29.700 -0.138 0.000 0.746 183 E HN 0.482 nan 8.360 nan 0.000 0.450 184 A N 1.291 123.872 122.820 -0.397 0.000 1.908 184 A HA -0.194 4.127 4.320 0.001 0.000 0.218 184 A C 2.253 179.581 177.584 -0.427 0.000 1.181 184 A CA 1.695 53.452 52.037 -0.466 0.000 0.627 184 A CB -0.915 17.546 19.000 -0.898 0.000 0.818 184 A HN 0.453 nan 8.150 nan 0.000 0.445 185 I N -4.787 115.460 120.570 -0.538 0.000 3.428 185 I HA 0.410 4.580 4.170 0.001 0.000 0.286 185 I C 1.212 177.181 176.117 -0.245 0.000 1.287 185 I CA 0.878 61.926 61.300 -0.420 0.000 1.396 185 I CB 0.024 37.705 38.000 -0.533 0.000 1.062 185 I HN 0.370 nan 8.210 nan 0.000 0.471 186 G N 1.651 110.320 108.800 -0.219 0.000 2.173 186 G HA2 -0.126 3.835 3.960 0.001 0.000 0.142 186 G HA3 -0.126 3.835 3.960 0.001 0.000 0.142 186 G C 0.081 174.910 174.900 -0.119 0.000 1.019 186 G CA -0.123 44.891 45.100 -0.144 0.000 0.699 186 G HN 0.620 nan 8.290 nan 0.000 0.495 187 V N -0.863 118.973 119.914 -0.130 0.000 2.461 187 V HA 0.742 4.862 4.120 0.001 0.000 0.275 187 V C 0.800 176.844 176.094 -0.084 0.000 1.047 187 V CA 0.327 62.570 62.300 -0.095 0.000 0.955 187 V CB 1.490 33.263 31.823 -0.083 0.000 0.988 187 V HN 0.329 nan 8.190 nan 0.000 0.471 188 Q N 3.487 123.246 119.800 -0.069 0.000 2.391 188 Q HA 0.307 4.648 4.340 0.001 0.000 0.243 188 Q C 0.593 176.565 176.000 -0.047 0.000 0.874 188 Q CA -0.211 55.558 55.803 -0.057 0.000 0.950 188 Q CB 0.729 29.436 28.738 -0.053 0.000 1.103 188 Q HN 0.779 nan 8.270 nan 0.000 0.544 189 R N 1.903 122.374 120.500 -0.049 0.000 2.694 189 R HA 0.135 4.476 4.340 0.001 0.000 0.268 189 R C 0.040 176.320 176.300 -0.033 0.000 1.061 189 R CA 0.372 56.447 56.100 -0.042 0.000 1.133 189 R CB 0.518 30.787 30.300 -0.052 0.000 1.020 189 R HN -0.026 nan 8.270 nan 0.000 0.475 190 K N 1.999 122.386 120.400 -0.021 0.000 2.090 190 K HA 0.118 4.438 4.320 0.001 0.000 0.250 190 K C 0.733 177.338 176.600 0.008 0.000 1.004 190 K CA -0.794 55.489 56.287 -0.006 0.000 0.919 190 K CB 0.508 33.006 32.500 -0.003 0.000 1.045 190 K HN 0.257 nan 8.250 nan 0.000 0.471 191 L N 2.160 123.406 121.223 0.039 0.000 3.056 191 L HA -0.202 4.138 4.340 0.001 0.000 0.253 191 L C 1.950 178.861 176.870 0.069 0.000 1.210 191 L CA 1.432 56.323 54.840 0.085 0.000 0.845 191 L CB -2.586 39.560 42.059 0.145 0.000 1.068 191 L HN 0.800 nan 8.230 nan 0.000 0.470 192 E N 0.293 120.509 120.200 0.027 0.000 2.409 192 E HA -0.217 4.133 4.350 0.001 0.000 0.198 192 E C 1.121 177.724 176.600 0.004 0.000 1.024 192 E CA 0.927 57.337 56.400 0.017 0.000 0.861 192 E CB -0.067 29.633 29.700 -0.000 0.000 0.788 192 E HN 0.668 nan 8.360 nan 0.000 0.521 193 E N 0.608 120.789 120.200 -0.031 0.000 2.347 193 E HA -0.109 4.241 4.350 0.001 0.000 0.196 193 E C 1.904 178.486 176.600 -0.030 0.000 1.008 193 E CA 0.107 56.451 56.400 -0.094 0.000 0.852 193 E CB -0.103 29.434 29.700 -0.271 0.000 0.783 193 E HN 0.224 nan 8.360 nan 0.000 0.505 194 I N 2.829 123.453 120.570 0.089 0.000 2.143 194 I HA -0.363 3.808 4.170 0.001 0.000 0.245 194 I C 2.164 178.337 176.117 0.093 0.000 1.068 194 I CA 2.347 63.741 61.300 0.157 0.000 1.326 194 I CB -1.285 36.799 38.000 0.140 0.000 1.028 194 I HN 0.276 nan 8.210 nan 0.000 0.412 195 D N 0.019 120.452 120.400 0.055 0.000 2.097 195 D HA -0.188 4.452 4.640 0.001 0.000 0.197 195 D C 2.237 178.555 176.300 0.030 0.000 0.984 195 D CA 1.457 55.481 54.000 0.040 0.000 0.826 195 D CB -0.448 40.367 40.800 0.026 0.000 0.973 195 D HN 0.470 nan 8.370 nan 0.000 0.460 196 R N -0.253 120.253 120.500 0.010 0.000 2.075 196 R HA 0.004 4.345 4.340 0.001 0.000 0.232 196 R C 2.651 178.960 176.300 0.016 0.000 1.126 196 R CA 1.325 57.425 56.100 0.001 0.000 0.963 196 R CB -0.447 29.838 30.300 -0.025 0.000 0.858 196 R HN 0.420 nan 8.270 nan 0.000 0.435 197 I N 0.679 121.264 120.570 0.025 0.000 2.286 197 I HA -0.094 4.076 4.170 0.001 0.000 0.248 197 I C 1.580 177.745 176.117 0.081 0.000 1.115 197 I CA 0.640 61.977 61.300 0.062 0.000 1.392 197 I CB -0.507 37.561 38.000 0.113 0.000 1.065 197 I HN -0.034 nan 8.210 nan 0.000 0.418 198 V N 0.000 119.965 119.914 0.085 0.000 2.409 198 V HA 0.000 4.120 4.120 0.001 0.000 0.244 198 V CA 0.000 62.348 62.300 0.080 0.000 1.235 198 V CB 0.000 31.877 31.823 0.090 0.000 1.184 198 V HN 0.000 nan 8.190 nan 0.000 0.556