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 1miq_1_A DATA FIRST_RESID 1 DATA SEQUENCE SENDVIELDD VANIMFYGEG EVGDNHQKFM LIFDTGSANL WVPSKKcNSS DATA SEQUENCE GcSIKNLYDS SKSKSYEKDG TKVDITYGSG TVKGFFSKDL VTLGHLSMPY DATA SEQUENCE KFIEVTDTDD LEPIYSSVEF DGILGLGWKD LSIGSIDPIV VELKNQNKID DATA SEQUENCE NALFTFYLPV HDVHAGYLTI GGIEEKFYEG NITYEKLNHD LYWQIDLDVH DATA SEQUENCE FGKQTMEKAN VIVDSGTTTI TAPSEFLNKF FANLNVIKVP FLPFYVTTcD DATA SEQUENCE NKEMPTLEFK SANNTYTLEP EYYMNPILEV DDTLcMITML PVDIDSNTFI DATA SEQUENCE LGDPFMRKYF TVFDYDKESV GFAIAKN 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.634 174.600 0.056 0.000 1.055 1 S CA 0.000 58.228 58.200 0.046 0.000 1.107 1 S CB 0.000 63.225 63.200 0.041 0.000 0.593 2 E N 1.324 121.555 120.200 0.052 0.000 2.331 2 E HA -0.174 4.179 4.350 0.005 0.000 0.199 2 E C 0.510 177.144 176.600 0.057 0.000 1.008 2 E CA 1.570 58.000 56.400 0.050 0.000 0.843 2 E CB -0.939 28.785 29.700 0.041 0.000 0.761 2 E HN 0.728 nan 8.360 nan 0.000 0.507 3 N N 0.370 119.113 118.700 0.072 0.000 2.234 3 N HA 0.061 4.805 4.740 0.005 0.000 0.227 3 N C -0.862 174.733 175.510 0.143 0.000 1.151 3 N CA 0.021 53.126 53.050 0.092 0.000 0.865 3 N CB 0.521 39.063 38.487 0.092 0.000 1.066 3 N HN -0.035 nan 8.380 nan 0.000 0.515 4 D N 1.018 121.486 120.400 0.114 0.000 2.584 4 D HA 0.133 4.776 4.640 0.005 0.000 0.238 4 D C -1.349 174.991 176.300 0.067 0.000 1.302 4 D CA -0.169 53.901 54.000 0.118 0.000 0.884 4 D CB 0.537 41.375 40.800 0.063 0.000 1.456 4 D HN -0.249 nan 8.370 nan 0.000 0.528 5 V N 2.087 122.044 119.914 0.072 0.000 2.919 5 V HA 0.512 4.635 4.120 0.005 0.000 0.316 5 V C 0.409 176.546 176.094 0.071 0.000 1.077 5 V CA -1.037 61.307 62.300 0.073 0.000 0.977 5 V CB 2.035 33.899 31.823 0.067 0.000 1.039 5 V HN 0.320 nan 8.190 nan 0.000 0.441 6 I N 2.865 123.495 120.570 0.099 0.000 2.379 6 I HA 0.250 4.423 4.170 0.005 0.000 0.290 6 I C 0.671 176.834 176.117 0.075 0.000 1.063 6 I CA 0.230 61.591 61.300 0.102 0.000 1.351 6 I CB 0.189 38.292 38.000 0.171 0.000 1.410 6 I HN 0.742 nan 8.210 nan 0.000 0.505 7 E N 5.842 126.076 120.200 0.056 0.000 2.283 7 E HA 0.189 4.542 4.350 0.005 0.000 0.267 7 E C 0.751 177.381 176.600 0.050 0.000 1.045 7 E CA -0.906 55.523 56.400 0.048 0.000 0.884 7 E CB 1.833 31.557 29.700 0.040 0.000 1.106 7 E HN 0.322 nan 8.360 nan 0.000 0.408 8 L N 1.543 122.793 121.223 0.045 0.000 2.131 8 L HA -0.178 4.165 4.340 0.005 0.000 0.210 8 L C 1.423 178.321 176.870 0.046 0.000 1.092 8 L CA 1.610 56.477 54.840 0.044 0.000 0.759 8 L CB -0.875 41.207 42.059 0.039 0.000 0.903 8 L HN 0.547 nan 8.230 nan 0.000 0.435 9 D N -0.037 120.390 120.400 0.046 0.000 2.263 9 D HA -0.140 4.503 4.640 0.005 0.000 0.208 9 D C 1.340 177.668 176.300 0.047 0.000 0.971 9 D CA 0.817 54.845 54.000 0.046 0.000 0.867 9 D CB 0.019 40.848 40.800 0.049 0.000 0.929 9 D HN 0.321 nan 8.370 nan 0.000 0.492 10 D N -0.470 119.958 120.400 0.047 0.000 2.340 10 D HA 0.013 4.656 4.640 0.005 0.000 0.220 10 D C 1.355 177.700 176.300 0.076 0.000 1.039 10 D CA 0.135 54.164 54.000 0.049 0.000 0.866 10 D CB 0.921 41.740 40.800 0.033 0.000 0.913 10 D HN 0.102 nan 8.370 nan 0.000 0.523 11 V N -0.053 119.903 119.914 0.069 0.000 3.604 11 V HA 0.284 4.408 4.120 0.005 0.000 0.277 11 V C 0.654 176.782 176.094 0.058 0.000 1.399 11 V CA 0.002 62.347 62.300 0.075 0.000 1.034 11 V CB 0.716 32.577 31.823 0.063 0.000 0.824 11 V HN 0.087 nan 8.190 nan 0.000 0.439 12 A N 0.617 123.464 122.820 0.045 0.000 2.292 12 A HA 0.563 4.886 4.320 0.005 0.000 0.319 12 A C -0.161 177.432 177.584 0.015 0.000 1.206 12 A CA -0.415 51.634 52.037 0.020 0.000 0.835 12 A CB 0.249 19.251 19.000 0.004 0.000 1.164 12 A HN 0.477 nan 8.150 nan 0.000 0.505 13 N N 0.595 119.292 118.700 -0.006 0.000 2.493 13 N HA 0.535 5.278 4.740 0.005 0.000 0.275 13 N C -0.958 174.504 175.510 -0.080 0.000 1.186 13 N CA -0.316 52.726 53.050 -0.013 0.000 0.978 13 N CB 0.999 39.472 38.487 -0.024 0.000 1.184 13 N HN 0.572 nan 8.380 nan 0.000 0.487 14 I N 1.712 122.220 120.570 -0.103 0.000 2.433 14 I HA 0.275 4.448 4.170 0.005 0.000 0.292 14 I C -0.442 175.468 176.117 -0.345 0.000 1.001 14 I CA -0.348 60.760 61.300 -0.319 0.000 1.119 14 I CB 1.595 39.337 38.000 -0.430 0.000 1.289 14 I HN 0.312 nan 8.210 nan 0.000 0.438 15 M N 6.489 125.831 119.600 -0.430 0.000 2.047 15 M HA 0.429 4.912 4.480 0.005 0.000 0.342 15 M C -1.242 174.745 176.300 -0.521 0.000 1.058 15 M CA -0.283 54.845 55.300 -0.286 0.000 0.991 15 M CB 0.672 33.230 32.600 -0.070 0.000 1.474 15 M HN 0.300 nan 8.290 nan 0.000 0.419 16 F N 2.948 122.770 119.950 -0.212 0.000 2.410 16 F HA 0.369 4.899 4.527 0.005 0.000 0.349 16 F C -0.415 175.273 175.800 -0.187 0.000 1.117 16 F CA -0.537 57.332 58.000 -0.218 0.000 1.104 16 F CB 0.702 39.634 39.000 -0.114 0.000 1.122 16 F HN 0.394 nan 8.300 nan 0.000 0.483 17 Y N 2.059 122.207 120.300 -0.254 0.000 2.329 17 Y HA 0.571 5.124 4.550 0.005 0.000 0.328 17 Y C 0.092 175.950 175.900 -0.069 0.000 0.992 17 Y CA -1.613 56.375 58.100 -0.187 0.000 1.151 17 Y CB 1.857 40.104 38.460 -0.355 0.000 1.150 17 Y HN 0.619 nan 8.280 nan 0.000 0.450 18 G N 4.351 112.859 108.800 -0.487 0.000 3.805 18 G HA2 0.158 4.121 3.960 0.005 0.000 0.290 18 G HA3 0.158 4.121 3.960 0.005 0.000 0.290 18 G C 0.084 174.693 174.900 -0.484 0.000 1.077 18 G CA -0.249 44.608 45.100 -0.404 0.000 0.852 18 G HN 0.574 nan 8.290 nan 0.000 0.531 19 E N 0.256 119.912 120.200 -0.906 0.000 2.562 19 E HA 0.131 4.484 4.350 0.005 0.000 0.214 19 E C 1.445 177.892 176.600 -0.256 0.000 0.979 19 E CA -0.248 55.888 56.400 -0.441 0.000 1.002 19 E CB 0.771 30.351 29.700 -0.200 0.000 1.048 19 E HN 0.260 nan 8.360 nan 0.000 0.488 20 G N 1.256 109.858 108.800 -0.330 0.000 2.594 20 G HA2 0.247 4.210 3.960 0.005 0.000 0.243 20 G HA3 0.247 4.210 3.960 0.005 0.000 0.243 20 G C -0.237 174.714 174.900 0.085 0.000 1.229 20 G CA -0.108 45.040 45.100 0.081 0.000 0.843 20 G HN -0.062 nan 8.290 nan 0.000 0.578 21 E N -1.115 119.158 120.200 0.122 0.000 2.393 21 E HA 0.538 4.891 4.350 0.005 0.000 0.273 21 E C -1.248 175.423 176.600 0.119 0.000 0.918 21 E CA -0.825 55.674 56.400 0.165 0.000 0.773 21 E CB 2.839 32.626 29.700 0.145 0.000 1.275 21 E HN 0.282 nan 8.360 nan 0.000 0.451 22 V N 1.034 121.057 119.914 0.181 0.000 2.638 22 V HA 0.828 4.951 4.120 0.005 0.000 0.306 22 V C 0.156 176.380 176.094 0.217 0.000 1.052 22 V CA -0.145 62.175 62.300 0.034 0.000 0.885 22 V CB 1.307 32.944 31.823 -0.311 0.000 0.999 22 V HN 0.945 nan 8.190 nan 0.000 0.424 23 G N 3.926 112.847 108.800 0.201 0.000 2.690 23 G HA2 -0.061 3.902 3.960 0.005 0.000 0.686 23 G HA3 -0.061 3.902 3.960 0.005 0.000 0.686 23 G C -0.183 174.768 174.900 0.086 0.000 1.277 23 G CA -0.072 45.172 45.100 0.239 0.000 0.799 23 G HN 1.069 nan 8.290 nan 0.000 0.613 24 D N -0.483 119.945 120.400 0.047 0.000 2.324 24 D HA 0.007 4.650 4.640 0.005 0.000 0.235 24 D C 1.186 177.322 176.300 -0.274 0.000 1.095 24 D CA 0.684 54.641 54.000 -0.071 0.000 0.871 24 D CB -0.158 40.636 40.800 -0.010 0.000 0.906 24 D HN 0.590 nan 8.370 nan 0.000 0.522 25 N N 0.467 119.026 118.700 -0.235 0.000 2.235 25 N HA -0.091 4.652 4.740 0.005 0.000 0.231 25 N C -0.322 175.057 175.510 -0.218 0.000 1.177 25 N CA -0.377 52.493 53.050 -0.299 0.000 0.874 25 N CB -0.627 37.833 38.487 -0.045 0.000 1.097 25 N HN 0.127 nan 8.380 nan 0.000 0.518 26 H N -0.670 118.445 119.070 0.076 0.000 2.969 26 H HA -0.142 4.417 4.556 0.005 0.000 0.269 26 H C -0.800 174.546 175.328 0.030 0.000 1.230 26 H CA 0.586 56.665 56.048 0.052 0.000 1.123 26 H CB -2.364 27.412 29.762 0.024 0.000 1.289 26 H HN 0.569 nan 8.280 nan 0.000 0.364 27 Q N 1.578 121.460 119.800 0.136 0.000 2.289 27 Q HA 0.189 4.532 4.340 0.005 0.000 0.273 27 Q C 0.594 176.547 176.000 -0.079 0.000 1.029 27 Q CA 0.293 56.117 55.803 0.034 0.000 0.896 27 Q CB 1.080 29.923 28.738 0.175 0.000 1.182 27 Q HN 0.069 nan 8.270 nan 0.000 0.385 28 K N 2.584 122.781 120.400 -0.337 0.000 2.130 28 K HA 0.503 4.826 4.320 0.005 0.000 0.268 28 K C -0.853 175.304 176.600 -0.738 0.000 0.983 28 K CA -0.251 55.841 56.287 -0.325 0.000 0.893 28 K CB 0.864 33.239 32.500 -0.208 0.000 1.066 28 K HN 0.397 nan 8.250 nan 0.000 0.450 29 F N 0.811 120.721 119.950 -0.067 0.000 2.588 29 F HA 0.355 4.885 4.527 0.005 0.000 0.310 29 F C 0.051 175.789 175.800 -0.103 0.000 1.082 29 F CA -1.180 56.778 58.000 -0.070 0.000 0.929 29 F CB 1.548 40.505 39.000 -0.072 0.000 1.254 29 F HN 0.274 nan 8.300 nan 0.000 0.455 30 M N 4.154 123.819 119.600 0.107 0.000 2.084 30 M HA 0.544 5.027 4.480 0.005 0.000 0.351 30 M C -1.796 174.564 176.300 0.101 0.000 1.240 30 M CA 0.164 55.505 55.300 0.068 0.000 1.083 30 M CB 0.115 32.776 32.600 0.103 0.000 1.593 30 M HN 0.486 nan 8.290 nan 0.000 0.463 31 L N 6.469 127.692 121.223 0.000 0.000 2.334 31 L HA 0.710 5.053 4.340 0.005 0.000 0.270 31 L C -0.449 176.261 176.870 -0.266 0.000 1.018 31 L CA -1.099 53.687 54.840 -0.091 0.000 0.811 31 L CB 1.743 43.761 42.059 -0.068 0.000 1.271 31 L HN 0.758 nan 8.230 nan 0.000 0.443 32 I N -2.104 118.217 120.570 -0.415 0.000 2.646 32 I HA 0.502 4.675 4.170 0.005 0.000 0.299 32 I C -0.997 174.863 176.117 -0.428 0.000 1.036 32 I CA -0.614 60.309 61.300 -0.627 0.000 1.074 32 I CB 1.840 39.333 38.000 -0.846 0.000 1.258 32 I HN 0.272 nan 8.210 nan 0.000 0.430 33 F N 2.282 122.105 119.950 -0.211 0.000 2.399 33 F HA 0.377 4.907 4.527 0.005 0.000 0.342 33 F C 0.100 175.824 175.800 -0.127 0.000 1.106 33 F CA -0.231 57.683 58.000 -0.143 0.000 1.196 33 F CB 1.090 40.039 39.000 -0.085 0.000 1.163 33 F HN 0.555 nan 8.300 nan 0.000 0.547 34 D N 0.920 121.414 120.400 0.157 0.000 2.620 34 D HA 0.131 4.774 4.640 0.005 0.000 0.252 34 D C 0.459 176.867 176.300 0.181 0.000 1.207 34 D CA -0.528 53.556 54.000 0.139 0.000 0.884 34 D CB 1.443 42.353 40.800 0.183 0.000 1.262 34 D HN 0.523 nan 8.370 nan 0.000 0.552 35 T N 0.041 114.707 114.554 0.187 0.000 3.148 35 T HA 0.166 4.519 4.350 0.005 0.000 0.253 35 T C 1.544 176.485 174.700 0.402 0.000 1.134 35 T CA 0.404 62.676 62.100 0.287 0.000 1.051 35 T CB 0.160 69.171 68.868 0.238 0.000 0.959 35 T HN 0.323 nan 8.240 nan 0.000 0.525 36 G N 0.986 109.981 108.800 0.325 0.000 3.042 36 G HA2 0.408 4.371 3.960 0.005 0.000 0.212 36 G HA3 0.408 4.371 3.960 0.005 0.000 0.212 36 G C 0.312 175.393 174.900 0.302 0.000 1.166 36 G CA 0.146 45.467 45.100 0.368 0.000 0.767 36 G HN 0.786 nan 8.290 nan 0.000 0.546 37 S N -2.491 113.366 115.700 0.261 0.000 2.596 37 S HA 0.648 5.121 4.470 0.005 0.000 0.270 37 S C 0.332 175.053 174.600 0.201 0.000 1.155 37 S CA 0.044 58.364 58.200 0.199 0.000 0.827 37 S CB 1.591 64.907 63.200 0.194 0.000 1.130 37 S HN 0.450 nan 8.310 nan 0.000 0.467 38 A N 0.709 123.631 122.820 0.170 0.000 2.238 38 A HA 0.362 4.685 4.320 0.005 0.000 0.210 38 A C 0.336 178.051 177.584 0.219 0.000 1.179 38 A CA -0.037 52.100 52.037 0.167 0.000 0.827 38 A CB -0.846 18.229 19.000 0.125 0.000 0.856 38 A HN 0.784 nan 8.150 nan 0.000 0.488 39 N N -0.316 118.536 118.700 0.253 0.000 2.530 39 N HA 0.474 5.217 4.740 0.005 0.000 0.277 39 N C -0.800 174.918 175.510 0.346 0.000 1.168 39 N CA -0.309 52.931 53.050 0.318 0.000 0.979 39 N CB 1.420 40.107 38.487 0.334 0.000 1.141 39 N HN 0.250 nan 8.380 nan 0.000 0.459 40 L N 3.197 124.646 121.223 0.377 0.000 2.317 40 L HA 0.677 5.020 4.340 0.005 0.000 0.281 40 L C -1.412 175.682 176.870 0.373 0.000 1.024 40 L CA -0.583 54.439 54.840 0.304 0.000 0.810 40 L CB 0.496 42.781 42.059 0.377 0.000 1.240 40 L HN 0.668 nan 8.230 nan 0.000 0.427 41 W N 5.587 126.953 121.300 0.110 0.000 3.217 41 W HA 0.708 5.371 4.660 0.005 0.000 0.323 41 W C -2.023 174.464 176.519 -0.053 0.000 1.216 41 W CA -1.081 56.300 57.345 0.060 0.000 1.194 41 W CB 0.779 30.264 29.460 0.042 0.000 1.397 41 W HN 0.607 nan 8.180 nan 0.000 0.537 42 V N -0.495 119.516 119.914 0.162 0.000 2.962 42 V HA 0.689 4.812 4.120 0.005 0.000 0.313 42 V C -2.560 173.682 176.094 0.247 0.000 1.099 42 V CA -2.937 59.295 62.300 -0.113 0.000 0.971 42 V CB 1.968 33.315 31.823 -0.793 0.000 1.028 42 V HN 0.374 nan 8.190 nan 0.000 0.430 43 P HA 0.187 nan 4.420 nan 0.000 0.271 43 P C -0.138 177.329 177.300 0.278 0.000 1.220 43 P CA 0.445 63.754 63.100 0.349 0.000 0.768 43 P CB 1.391 33.336 31.700 0.408 0.000 0.848 44 S N 2.239 118.065 115.700 0.209 0.000 2.632 44 S HA 0.171 4.644 4.470 0.005 0.000 0.271 44 S C 1.443 176.152 174.600 0.181 0.000 1.260 44 S CA -0.460 57.869 58.200 0.215 0.000 1.010 44 S CB 0.816 64.093 63.200 0.129 0.000 0.965 44 S HN 0.381 nan 8.310 nan 0.000 0.534 45 K N 2.693 123.182 120.400 0.148 0.000 2.152 45 K HA -0.006 4.317 4.320 0.005 0.000 0.206 45 K C 1.500 178.153 176.600 0.089 0.000 1.048 45 K CA 1.723 58.064 56.287 0.090 0.000 0.933 45 K CB -0.182 32.330 32.500 0.020 0.000 0.721 45 K HN 0.655 nan 8.250 nan 0.000 0.447 46 K N -0.096 120.374 120.400 0.117 0.000 2.504 46 K HA -0.026 4.297 4.320 0.005 0.000 0.195 46 K C 0.148 176.814 176.600 0.110 0.000 1.036 46 K CA 0.262 56.622 56.287 0.121 0.000 0.984 46 K CB -0.376 32.239 32.500 0.191 0.000 0.788 46 K HN 0.196 nan 8.250 nan 0.000 0.488 47 c N 3.827 122.492 118.600 0.109 0.000 2.627 47 c HA 0.086 4.660 4.570 0.005 0.000 0.404 47 c C 1.269 175.405 174.090 0.077 0.000 1.340 47 c CA -0.692 55.693 56.329 0.093 0.000 1.758 47 c CB -0.726 41.851 42.510 0.112 0.000 2.501 47 c HN 0.518 nan 8.230 nan 0.000 0.588 48 N N 3.559 122.296 118.700 0.061 0.000 2.236 48 N HA 0.027 4.770 4.740 0.005 0.000 0.196 48 N C 0.305 175.844 175.510 0.048 0.000 1.114 48 N CA -0.155 52.924 53.050 0.049 0.000 0.859 48 N CB -0.085 38.425 38.487 0.038 0.000 0.982 48 N HN 0.514 nan 8.380 nan 0.000 0.493 49 S N 0.489 116.224 115.700 0.058 0.000 2.584 49 S HA 0.028 4.501 4.470 0.005 0.000 0.270 49 S C 1.432 176.072 174.600 0.067 0.000 1.346 49 S CA -0.011 58.226 58.200 0.062 0.000 1.018 49 S CB 1.276 64.520 63.200 0.074 0.000 0.899 49 S HN 0.509 nan 8.310 nan 0.000 0.542 50 S N 2.364 118.099 115.700 0.058 0.000 2.356 50 S HA -0.097 4.376 4.470 0.005 0.000 0.223 50 S C 2.063 176.689 174.600 0.044 0.000 1.032 50 S CA 1.581 59.807 58.200 0.044 0.000 1.005 50 S CB -1.036 62.185 63.200 0.036 0.000 0.867 50 S HN 0.857 nan 8.310 nan 0.000 0.449 51 G N 0.159 109.011 108.800 0.086 0.000 2.432 51 G HA2 -0.192 3.771 3.960 0.005 0.000 0.219 51 G HA3 -0.192 3.771 3.960 0.005 0.000 0.219 51 G C 1.578 176.477 174.900 -0.001 0.000 1.135 51 G CA 1.001 46.130 45.100 0.049 0.000 0.767 51 G HN 0.648 nan 8.290 nan 0.000 0.550 52 c N 1.577 120.253 118.600 0.128 0.000 2.437 52 c HA 0.012 4.585 4.570 0.005 0.000 0.283 52 c C 3.287 177.402 174.090 0.041 0.000 1.424 52 c CA 1.115 57.517 56.329 0.122 0.000 1.782 52 c CB -0.900 41.705 42.510 0.159 0.000 1.833 52 c HN 0.608 nan 8.230 nan 0.000 0.532 53 S N 1.515 117.225 115.700 0.015 0.000 2.515 53 S HA -0.038 4.435 4.470 0.005 0.000 0.231 53 S C 1.172 175.755 174.600 -0.028 0.000 0.987 53 S CA 1.080 59.280 58.200 -0.000 0.000 0.936 53 S CB -0.708 62.492 63.200 -0.000 0.000 0.766 53 S HN 0.824 nan 8.310 nan 0.000 0.528 54 I N -2.683 117.849 120.570 -0.064 0.000 3.927 54 I HA 0.492 4.666 4.170 0.005 0.000 0.332 54 I C -0.492 175.558 176.117 -0.111 0.000 1.485 54 I CA -0.770 60.476 61.300 -0.089 0.000 1.131 54 I CB 0.280 38.212 38.000 -0.112 0.000 1.092 54 I HN -0.097 nan 8.210 nan 0.000 0.410 55 K N 1.590 121.943 120.400 -0.079 0.000 2.238 55 K HA 0.436 4.759 4.320 0.005 0.000 0.239 55 K C -0.652 175.951 176.600 0.004 0.000 0.987 55 K CA -0.805 55.446 56.287 -0.061 0.000 0.857 55 K CB 0.795 33.273 32.500 -0.037 0.000 1.154 55 K HN 0.025 nan 8.250 nan 0.000 0.439 56 N N 2.000 120.712 118.700 0.021 0.000 2.405 56 N HA 0.143 4.886 4.740 0.005 0.000 0.260 56 N C -0.306 175.353 175.510 0.248 0.000 1.152 56 N CA 0.003 53.046 53.050 -0.012 0.000 0.948 56 N CB 0.433 38.770 38.487 -0.250 0.000 1.111 56 N HN 0.265 nan 8.380 nan 0.000 0.485 57 L N 2.514 123.861 121.223 0.208 0.000 2.312 57 L HA 0.295 4.638 4.340 0.005 0.000 0.281 57 L C 0.218 177.356 176.870 0.446 0.000 1.070 57 L CA -1.000 54.035 54.840 0.325 0.000 0.805 57 L CB 0.604 42.769 42.059 0.177 0.000 1.174 57 L HN 0.461 nan 8.230 nan 0.000 0.434 58 Y N 2.729 123.269 120.300 0.399 0.000 2.359 58 Y HA 0.121 4.674 4.550 0.005 0.000 0.334 58 Y C -0.230 175.777 175.900 0.179 0.000 1.058 58 Y CA -0.222 58.095 58.100 0.361 0.000 1.244 58 Y CB 0.878 39.444 38.460 0.177 0.000 1.187 58 Y HN 0.494 nan 8.280 nan 0.000 0.510 59 D N 4.078 124.213 120.400 -0.441 0.000 2.461 59 D HA 0.116 4.759 4.640 0.005 0.000 0.240 59 D C 0.507 176.334 176.300 -0.788 0.000 1.094 59 D CA -0.208 53.504 54.000 -0.480 0.000 0.868 59 D CB 1.214 41.897 40.800 -0.195 0.000 1.062 59 D HN 0.671 nan 8.370 nan 0.000 0.530 60 S N 1.509 116.605 115.700 -1.007 0.000 2.447 60 S HA -0.186 4.287 4.470 0.005 0.000 0.233 60 S C 1.793 176.104 174.600 -0.483 0.000 1.006 60 S CA 1.021 58.653 58.200 -0.947 0.000 0.957 60 S CB -0.347 61.918 63.200 -1.558 0.000 0.773 60 S HN 0.400 nan 8.310 nan 0.000 0.507 61 S N 1.315 116.824 115.700 -0.318 0.000 2.515 61 S HA 0.126 4.599 4.470 0.005 0.000 0.231 61 S C 1.326 175.886 174.600 -0.066 0.000 0.987 61 S CA 0.257 58.382 58.200 -0.125 0.000 0.936 61 S CB -0.358 62.791 63.200 -0.085 0.000 0.766 61 S HN 0.569 nan 8.310 nan 0.000 0.528 62 K N 1.117 121.459 120.400 -0.098 0.000 2.372 62 K HA 0.259 4.582 4.320 0.005 0.000 0.200 62 K C 0.068 176.668 176.600 0.001 0.000 1.022 62 K CA -0.032 56.231 56.287 -0.040 0.000 1.125 62 K CB 0.634 33.106 32.500 -0.047 0.000 0.855 62 K HN 0.292 nan 8.250 nan 0.000 0.524 63 S N 1.209 116.927 115.700 0.029 0.000 2.659 63 S HA 0.168 4.641 4.470 0.005 0.000 0.312 63 S C 0.385 175.074 174.600 0.148 0.000 1.114 63 S CA -0.887 57.372 58.200 0.098 0.000 1.063 63 S CB 0.769 64.073 63.200 0.174 0.000 0.996 63 S HN 0.239 nan 8.310 nan 0.000 0.478 64 K N 2.378 122.845 120.400 0.112 0.000 2.487 64 K HA 0.105 4.429 4.320 0.005 0.000 0.192 64 K C 0.702 177.380 176.600 0.132 0.000 1.027 64 K CA 0.319 56.676 56.287 0.117 0.000 1.054 64 K CB -0.084 32.462 32.500 0.076 0.000 0.824 64 K HN 0.480 nan 8.250 nan 0.000 0.510 65 S N 0.263 116.060 115.700 0.161 0.000 2.535 65 S HA -0.031 4.442 4.470 0.005 0.000 0.214 65 S C 0.194 174.927 174.600 0.222 0.000 0.980 65 S CA -0.604 57.691 58.200 0.157 0.000 0.907 65 S CB -0.528 62.758 63.200 0.143 0.000 0.790 65 S HN 0.422 nan 8.310 nan 0.000 0.510 66 Y N 3.956 124.353 120.300 0.161 0.000 2.712 66 Y HA 0.120 4.673 4.550 0.005 0.000 0.333 66 Y C -0.036 175.948 175.900 0.140 0.000 1.225 66 Y CA -0.331 57.892 58.100 0.205 0.000 1.499 66 Y CB 0.143 38.734 38.460 0.218 0.000 1.288 66 Y HN 0.157 nan 8.280 nan 0.000 0.575 67 E N 6.227 126.096 120.200 -0.552 0.000 2.241 67 E HA 0.200 4.553 4.350 0.005 0.000 0.263 67 E C -1.131 174.988 176.600 -0.801 0.000 0.882 67 E CA -1.152 54.921 56.400 -0.546 0.000 0.769 67 E CB 1.407 30.985 29.700 -0.202 0.000 1.185 67 E HN 0.607 nan 8.360 nan 0.000 0.415 68 K N 2.646 122.595 120.400 -0.753 0.000 2.295 68 K HA 0.108 4.431 4.320 0.005 0.000 0.270 68 K C -0.349 176.176 176.600 -0.126 0.000 1.011 68 K CA -0.090 55.979 56.287 -0.364 0.000 0.953 68 K CB 1.336 33.777 32.500 -0.098 0.000 0.956 68 K HN 0.465 nan 8.250 nan 0.000 0.477 69 D N 1.188 121.603 120.400 0.024 0.000 3.195 69 D HA 0.101 4.744 4.640 0.005 0.000 0.245 69 D C 1.014 177.360 176.300 0.077 0.000 1.462 69 D CA 1.222 55.245 54.000 0.039 0.000 1.259 69 D CB 0.299 41.138 40.800 0.065 0.000 1.199 69 D HN 0.831 nan 8.370 nan 0.000 0.345 70 G N 0.403 109.310 108.800 0.179 0.000 2.213 70 G HA2 -0.212 3.751 3.960 0.005 0.000 0.226 70 G HA3 -0.212 3.751 3.960 0.005 0.000 0.226 70 G C 0.383 175.359 174.900 0.127 0.000 0.992 70 G CA 0.546 45.690 45.100 0.073 0.000 0.632 70 G HN 0.454 nan 8.290 nan 0.000 0.511 71 T N 3.845 118.517 114.554 0.198 0.000 2.831 71 T HA 0.353 4.706 4.350 0.005 0.000 0.291 71 T C 0.662 175.471 174.700 0.182 0.000 0.981 71 T CA 0.338 62.553 62.100 0.192 0.000 1.174 71 T CB 0.739 69.775 68.868 0.280 0.000 0.929 71 T HN 0.225 nan 8.240 nan 0.000 0.532 72 K N 2.989 123.451 120.400 0.103 0.000 2.295 72 K HA 0.476 4.799 4.320 0.005 0.000 0.270 72 K C 0.257 176.857 176.600 0.001 0.000 1.011 72 K CA -0.332 55.991 56.287 0.059 0.000 0.953 72 K CB 0.952 33.472 32.500 0.034 0.000 0.956 72 K HN 0.536 nan 8.250 nan 0.000 0.477 73 V N -1.604 118.260 119.914 -0.083 0.000 3.216 73 V HA 0.594 4.718 4.120 0.005 0.000 0.302 73 V C -1.459 174.544 176.094 -0.152 0.000 1.286 73 V CA -1.093 61.131 62.300 -0.126 0.000 1.048 73 V CB 2.669 34.338 31.823 -0.256 0.000 1.081 73 V HN 0.587 nan 8.190 nan 0.000 0.442 74 D N 1.570 121.890 120.400 -0.134 0.000 2.732 74 D HA 0.807 5.450 4.640 0.005 0.000 0.229 74 D C -0.790 175.417 176.300 -0.155 0.000 1.152 74 D CA 0.020 53.932 54.000 -0.147 0.000 0.854 74 D CB 2.388 43.128 40.800 -0.100 0.000 1.590 74 D HN 1.105 nan 8.370 nan 0.000 0.468 75 I N -2.344 118.112 120.570 -0.189 0.000 2.656 75 I HA 0.593 4.766 4.170 0.005 0.000 0.292 75 I C -1.109 174.876 176.117 -0.221 0.000 1.144 75 I CA -0.624 60.548 61.300 -0.213 0.000 1.038 75 I CB 2.458 40.313 38.000 -0.242 0.000 1.244 75 I HN 0.021 nan 8.210 nan 0.000 0.420 76 T N 4.578 118.987 114.554 -0.242 0.000 2.797 76 T HA 0.612 4.965 4.350 0.005 0.000 0.279 76 T C -0.945 173.587 174.700 -0.280 0.000 0.991 76 T CA -0.203 61.802 62.100 -0.158 0.000 0.979 76 T CB 0.941 69.761 68.868 -0.081 0.000 0.943 76 T HN 0.447 nan 8.240 nan 0.000 0.444 77 Y N 0.004 120.325 120.300 0.035 0.000 2.602 77 Y HA 0.536 5.089 4.550 0.005 0.000 0.330 77 Y C 1.700 177.629 175.900 0.049 0.000 1.114 77 Y CA -0.855 57.285 58.100 0.066 0.000 1.182 77 Y CB 0.857 39.377 38.460 0.100 0.000 1.305 77 Y HN 0.718 nan 8.280 nan 0.000 0.502 78 G N -0.371 108.560 108.800 0.219 0.000 2.450 78 G HA2 -0.239 3.724 3.960 0.005 0.000 0.220 78 G HA3 -0.239 3.724 3.960 0.005 0.000 0.220 78 G C 1.210 176.185 174.900 0.125 0.000 1.130 78 G CA 1.245 46.423 45.100 0.129 0.000 0.760 78 G HN 0.577 nan 8.290 nan 0.000 0.557 79 S N -0.411 115.383 115.700 0.157 0.000 2.603 79 S HA 0.494 4.967 4.470 0.005 0.000 0.220 79 S C 0.963 175.641 174.600 0.129 0.000 0.967 79 S CA 0.419 58.696 58.200 0.128 0.000 0.920 79 S CB 0.122 63.396 63.200 0.123 0.000 0.773 79 S HN 1.324 nan 8.310 nan 0.000 0.529 80 G N -0.297 108.591 108.800 0.146 0.000 2.359 80 G HA2 0.283 4.246 3.960 0.005 0.000 0.303 80 G HA3 0.283 4.246 3.960 0.005 0.000 0.303 80 G C -1.114 173.853 174.900 0.112 0.000 1.293 80 G CA -0.726 44.436 45.100 0.103 0.000 0.964 80 G HN 0.170 nan 8.290 nan 0.000 0.531 81 T N -0.053 114.521 114.554 0.034 0.000 2.895 81 T HA 0.765 5.118 4.350 0.005 0.000 0.283 81 T C 0.159 174.798 174.700 -0.102 0.000 1.014 81 T CA 0.177 62.264 62.100 -0.020 0.000 1.037 81 T CB 1.457 70.298 68.868 -0.044 0.000 1.006 81 T HN 1.805 nan 8.240 nan 0.000 0.468 82 V N 0.317 120.113 119.914 -0.196 0.000 2.962 82 V HA 0.824 4.947 4.120 0.005 0.000 0.313 82 V C -1.277 174.626 176.094 -0.317 0.000 1.099 82 V CA -1.158 60.933 62.300 -0.348 0.000 0.971 82 V CB 1.996 33.403 31.823 -0.695 0.000 1.028 82 V HN 0.833 nan 8.190 nan 0.000 0.430 83 K N 2.382 122.617 120.400 -0.275 0.000 2.375 83 K HA 0.957 5.280 4.320 0.005 0.000 0.249 83 K C -0.059 176.414 176.600 -0.211 0.000 0.942 83 K CA -0.345 55.813 56.287 -0.214 0.000 0.806 83 K CB 2.467 34.893 32.500 -0.124 0.000 1.227 83 K HN 1.273 nan 8.250 nan 0.000 0.430 84 G N 1.114 109.796 108.800 -0.197 0.000 2.529 84 G HA2 0.572 4.535 3.960 0.005 0.000 0.238 84 G HA3 0.572 4.535 3.960 0.005 0.000 0.238 84 G C -1.855 172.985 174.900 -0.099 0.000 1.207 84 G CA -0.730 44.267 45.100 -0.173 0.000 0.928 84 G HN 0.548 nan 8.290 nan 0.000 0.495 85 F N -1.882 117.951 119.950 -0.194 0.000 2.662 85 F HA 0.829 5.359 4.527 0.005 0.000 0.312 85 F C -1.215 174.419 175.800 -0.276 0.000 1.113 85 F CA -1.944 55.935 58.000 -0.201 0.000 0.951 85 F CB 1.094 40.055 39.000 -0.065 0.000 1.344 85 F HN 0.401 nan 8.300 nan 0.000 0.462 86 F N 1.362 121.357 119.950 0.075 0.000 2.429 86 F HA 0.580 5.110 4.527 0.005 0.000 0.348 86 F C 0.469 176.225 175.800 -0.075 0.000 1.109 86 F CA 0.398 58.328 58.000 -0.116 0.000 1.232 86 F CB 1.381 40.321 39.000 -0.099 0.000 1.157 86 F HN 0.577 nan 8.300 nan 0.000 0.564 87 S N 2.187 117.777 115.700 -0.183 0.000 2.618 87 S HA 0.506 4.979 4.470 0.005 0.000 0.277 87 S C -1.300 173.000 174.600 -0.500 0.000 1.138 87 S CA -1.095 56.994 58.200 -0.185 0.000 0.844 87 S CB 2.337 65.532 63.200 -0.008 0.000 1.127 87 S HN 0.530 nan 8.310 nan 0.000 0.474 88 K N 1.242 121.568 120.400 -0.123 0.000 2.443 88 K HA 0.667 4.990 4.320 0.005 0.000 0.252 88 K C -2.005 174.774 176.600 0.298 0.000 0.933 88 K CA -0.379 55.926 56.287 0.031 0.000 0.792 88 K CB 1.406 33.884 32.500 -0.038 0.000 1.185 88 K HN 0.623 nan 8.250 nan 0.000 0.425 89 D N 2.502 123.188 120.400 0.476 0.000 2.692 89 D HA 0.181 4.824 4.640 0.005 0.000 0.290 89 D C -1.632 174.838 176.300 0.285 0.000 1.281 89 D CA -0.609 53.647 54.000 0.426 0.000 0.804 89 D CB 1.226 42.385 40.800 0.599 0.000 1.331 89 D HN 0.405 nan 8.370 nan 0.000 0.432 90 L N 1.344 122.690 121.223 0.206 0.000 2.534 90 L HA 0.286 4.629 4.340 0.005 0.000 0.271 90 L C -0.625 176.298 176.870 0.090 0.000 1.178 90 L CA 0.330 55.252 54.840 0.136 0.000 0.907 90 L CB 0.392 42.514 42.059 0.106 0.000 1.164 90 L HN 0.171 nan 8.230 nan 0.000 0.482 91 V N 4.705 124.667 119.914 0.080 0.000 2.384 91 V HA 0.456 4.579 4.120 0.005 0.000 0.287 91 V C 0.135 176.247 176.094 0.029 0.000 1.020 91 V CA -0.544 61.771 62.300 0.025 0.000 0.850 91 V CB 1.798 33.636 31.823 0.024 0.000 0.987 91 V HN 0.830 nan 8.190 nan 0.000 0.436 92 T N 7.014 121.595 114.554 0.045 0.000 2.797 92 T HA 0.707 5.060 4.350 0.005 0.000 0.279 92 T C -0.510 174.236 174.700 0.077 0.000 0.991 92 T CA -0.295 61.839 62.100 0.056 0.000 0.979 92 T CB 0.837 69.757 68.868 0.087 0.000 0.943 92 T HN 0.387 nan 8.240 nan 0.000 0.444 93 L N 3.153 124.405 121.223 0.047 0.000 2.457 93 L HA 0.566 4.909 4.340 0.005 0.000 0.266 93 L C 1.064 177.953 176.870 0.032 0.000 0.979 93 L CA -0.731 54.164 54.840 0.091 0.000 0.857 93 L CB 1.081 43.147 42.059 0.011 0.000 1.213 93 L HN 0.959 nan 8.230 nan 0.000 0.418 94 G N 2.266 111.140 108.800 0.124 0.000 2.611 94 G HA2 -0.373 3.591 3.960 0.005 0.000 0.301 94 G HA3 -0.373 3.591 3.960 0.005 0.000 0.301 94 G C 0.752 175.696 174.900 0.074 0.000 1.233 94 G CA 0.659 45.829 45.100 0.116 0.000 0.993 94 G HN 0.937 nan 8.290 nan 0.000 0.553 95 H N 0.817 119.931 119.070 0.073 0.000 2.547 95 H HA 0.323 4.882 4.556 0.005 0.000 0.266 95 H C 1.200 176.559 175.328 0.052 0.000 0.988 95 H CA 0.656 56.740 56.048 0.060 0.000 1.147 95 H CB -0.292 29.500 29.762 0.050 0.000 1.365 95 H HN 0.412 nan 8.280 nan 0.000 0.589 96 L N 1.482 122.503 121.223 -0.338 0.000 2.312 96 L HA 0.360 4.703 4.340 0.005 0.000 0.281 96 L C -0.083 176.749 176.870 -0.062 0.000 1.070 96 L CA -0.404 54.314 54.840 -0.202 0.000 0.805 96 L CB 1.628 43.534 42.059 -0.255 0.000 1.174 96 L HN 0.038 nan 8.230 nan 0.000 0.434 97 S N 4.405 120.094 115.700 -0.019 0.000 2.575 97 S HA 0.810 5.283 4.470 0.005 0.000 0.278 97 S C -0.734 173.879 174.600 0.021 0.000 1.139 97 S CA -0.706 57.502 58.200 0.014 0.000 0.954 97 S CB 1.974 65.200 63.200 0.044 0.000 1.054 97 S HN 0.648 nan 8.310 nan 0.000 0.483 98 M N 1.711 121.331 119.600 0.033 0.000 2.562 98 M HA 0.632 5.115 4.480 0.005 0.000 0.281 98 M C -3.374 172.991 176.300 0.109 0.000 1.195 98 M CA -1.961 53.373 55.300 0.056 0.000 0.888 98 M CB 1.711 34.330 32.600 0.032 0.000 1.731 98 M HN 0.173 nan 8.290 nan 0.000 0.493 99 P HA 0.233 nan 4.420 nan 0.000 0.271 99 P C -1.998 175.450 177.300 0.247 0.000 1.220 99 P CA 0.454 63.653 63.100 0.165 0.000 0.768 99 P CB 0.064 31.832 31.700 0.113 0.000 0.848 100 Y N 1.846 122.220 120.300 0.123 0.000 2.482 100 Y HA 0.362 4.915 4.550 0.005 0.000 0.334 100 Y C -0.607 175.436 175.900 0.240 0.000 1.091 100 Y CA -1.422 56.756 58.100 0.131 0.000 1.027 100 Y CB 1.831 40.350 38.460 0.100 0.000 1.306 100 Y HN 0.150 nan 8.280 nan 0.000 0.446 101 K N 6.271 126.402 120.400 -0.447 0.000 2.297 101 K HA 0.482 4.806 4.320 0.005 0.000 0.286 101 K C -1.368 174.992 176.600 -0.400 0.000 1.053 101 K CA -0.135 55.926 56.287 -0.377 0.000 0.940 101 K CB 0.235 32.477 32.500 -0.430 0.000 1.019 101 K HN 0.502 nan 8.250 nan 0.000 0.475 102 F N 2.362 122.246 119.950 -0.110 0.000 2.706 102 F HA 0.584 5.114 4.527 0.005 0.000 0.328 102 F C -0.901 174.972 175.800 0.121 0.000 1.123 102 F CA -1.494 56.508 58.000 0.003 0.000 0.978 102 F CB 0.606 39.574 39.000 -0.054 0.000 1.404 102 F HN 0.134 nan 8.300 nan 0.000 0.497 103 I N 1.174 121.798 120.570 0.090 0.000 2.359 103 I HA 0.278 4.451 4.170 0.005 0.000 0.294 103 I C -0.495 175.550 176.117 -0.120 0.000 0.987 103 I CA -0.514 60.616 61.300 -0.284 0.000 1.225 103 I CB 1.605 39.389 38.000 -0.359 0.000 1.366 103 I HN 0.648 nan 8.210 nan 0.000 0.466 104 E N 5.312 125.235 120.200 -0.461 0.000 2.089 104 E HA 0.287 4.640 4.350 0.005 0.000 0.284 104 E C -1.026 175.331 176.600 -0.405 0.000 1.023 104 E CA -0.507 55.665 56.400 -0.380 0.000 0.819 104 E CB 1.308 30.528 29.700 -0.801 0.000 1.076 104 E HN 0.321 nan 8.360 nan 0.000 0.396 105 V N 4.080 123.920 119.914 -0.124 0.000 2.488 105 V HA 0.048 4.171 4.120 0.005 0.000 0.277 105 V C 1.247 177.288 176.094 -0.088 0.000 1.046 105 V CA 0.388 62.578 62.300 -0.183 0.000 0.986 105 V CB 1.255 32.906 31.823 -0.287 0.000 0.989 105 V HN 0.880 nan 8.190 nan 0.000 0.475 106 T N -0.869 113.633 114.554 -0.087 0.000 2.975 106 T HA 0.195 4.548 4.350 0.005 0.000 0.257 106 T C 0.158 174.853 174.700 -0.009 0.000 1.003 106 T CA -0.106 61.999 62.100 0.009 0.000 0.932 106 T CB 0.341 69.264 68.868 0.092 0.000 1.087 106 T HN 0.524 nan 8.240 nan 0.000 0.512 107 D N 1.733 122.087 120.400 -0.076 0.000 2.686 107 D HA 0.347 4.990 4.640 0.005 0.000 0.249 107 D C 0.299 176.511 176.300 -0.145 0.000 1.260 107 D CA -0.241 53.715 54.000 -0.074 0.000 0.910 107 D CB 2.200 42.964 40.800 -0.061 0.000 1.323 107 D HN 0.197 nan 8.370 nan 0.000 0.561 108 T N -0.311 114.178 114.554 -0.109 0.000 3.091 108 T HA 0.123 4.476 4.350 0.005 0.000 0.277 108 T C 0.881 175.543 174.700 -0.063 0.000 0.996 108 T CA -0.292 61.699 62.100 -0.182 0.000 0.897 108 T CB 0.329 69.056 68.868 -0.234 0.000 1.109 108 T HN 0.069 nan 8.240 nan 0.000 0.534 109 D N 2.653 123.040 120.400 -0.021 0.000 2.116 109 D HA -0.153 4.490 4.640 0.005 0.000 0.193 109 D C 1.420 177.725 176.300 0.007 0.000 0.998 109 D CA 1.551 55.557 54.000 0.010 0.000 0.836 109 D CB -0.304 40.499 40.800 0.005 0.000 0.951 109 D HN 0.535 nan 8.370 nan 0.000 0.449 110 D N -0.813 119.577 120.400 -0.018 0.000 2.378 110 D HA -0.066 4.577 4.640 0.005 0.000 0.227 110 D C 1.216 177.523 176.300 0.011 0.000 1.012 110 D CA 0.081 54.078 54.000 -0.005 0.000 0.905 110 D CB 0.067 40.856 40.800 -0.018 0.000 0.895 110 D HN 0.012 nan 8.370 nan 0.000 0.532 111 L N 0.290 121.516 121.223 0.005 0.000 2.769 111 L HA 0.270 4.613 4.340 0.005 0.000 0.240 111 L C -0.134 176.807 176.870 0.120 0.000 1.163 111 L CA 0.064 54.931 54.840 0.045 0.000 0.962 111 L CB 0.122 42.155 42.059 -0.043 0.000 1.258 111 L HN -0.160 nan 8.230 nan 0.000 0.513 112 E N 0.330 120.590 120.200 0.100 0.000 2.248 112 E HA 0.338 4.691 4.350 0.005 0.000 0.272 112 E C -1.577 175.076 176.600 0.088 0.000 1.008 112 E CA -1.623 54.844 56.400 0.113 0.000 0.856 112 E CB 0.723 30.478 29.700 0.092 0.000 1.120 112 E HN 0.015 nan 8.360 nan 0.000 0.397 113 P HA 0.130 nan 4.420 nan 0.000 0.255 113 P C 1.077 178.451 177.300 0.123 0.000 1.248 113 P CA 0.095 63.250 63.100 0.092 0.000 0.807 113 P CB 0.308 32.047 31.700 0.067 0.000 1.150 114 I N -0.342 120.322 120.570 0.156 0.000 2.127 114 I HA -0.292 3.881 4.170 0.005 0.000 0.241 114 I C 2.435 178.718 176.117 0.276 0.000 1.075 114 I CA 1.520 62.947 61.300 0.211 0.000 1.334 114 I CB -1.152 36.990 38.000 0.237 0.000 1.040 114 I HN -0.100 nan 8.210 nan 0.000 0.405 115 Y N 1.126 121.491 120.300 0.108 0.000 2.114 115 Y HA -0.306 4.247 4.550 0.005 0.000 0.282 115 Y C 2.720 178.594 175.900 -0.043 0.000 1.165 115 Y CA 1.822 59.923 58.100 0.002 0.000 1.148 115 Y CB -0.655 37.798 38.460 -0.011 0.000 0.972 115 Y HN 0.134 nan 8.280 nan 0.000 0.504 116 S N -1.232 114.467 115.700 -0.000 0.000 2.561 116 S HA -0.053 4.420 4.470 0.005 0.000 0.225 116 S C 1.847 176.423 174.600 -0.041 0.000 0.977 116 S CA 0.895 59.041 58.200 -0.089 0.000 0.926 116 S CB -0.105 63.080 63.200 -0.025 0.000 0.769 116 S HN 0.397 nan 8.310 nan 0.000 0.533 117 S N 0.483 116.200 115.700 0.028 0.000 2.503 117 S HA 0.214 4.687 4.470 0.005 0.000 0.215 117 S C 0.423 175.075 174.600 0.087 0.000 1.003 117 S CA -0.106 58.126 58.200 0.053 0.000 0.910 117 S CB 0.448 63.696 63.200 0.080 0.000 0.790 117 S HN 0.204 nan 8.310 nan 0.000 0.514 118 V N 2.590 122.583 119.914 0.131 0.000 2.495 118 V HA 0.275 4.398 4.120 0.005 0.000 0.298 118 V C -0.183 176.032 176.094 0.201 0.000 1.031 118 V CA -0.872 61.582 62.300 0.257 0.000 0.871 118 V CB 1.775 33.877 31.823 0.467 0.000 0.988 118 V HN 0.247 nan 8.190 nan 0.000 0.432 119 E N 4.724 125.049 120.200 0.209 0.000 2.467 119 E HA 0.218 4.571 4.350 0.005 0.000 0.321 119 E C -0.746 176.030 176.600 0.292 0.000 1.388 119 E CA 0.051 56.513 56.400 0.103 0.000 1.508 119 E CB -0.225 29.462 29.700 -0.023 0.000 1.250 119 E HN 0.574 nan 8.360 nan 0.000 0.500 120 F N -2.044 117.969 119.950 0.105 0.000 2.588 120 F HA 0.466 4.996 4.527 0.005 0.000 0.314 120 F C 0.211 176.036 175.800 0.042 0.000 1.069 120 F CA -1.209 56.852 58.000 0.103 0.000 0.931 120 F CB 1.390 40.423 39.000 0.055 0.000 1.260 120 F HN -0.263 nan 8.300 nan 0.000 0.465 121 D N 1.106 121.536 120.400 0.051 0.000 2.414 121 D HA 0.292 4.935 4.640 0.005 0.000 0.237 121 D C 0.753 177.028 176.300 -0.040 0.000 0.975 121 D CA 1.120 55.133 54.000 0.020 0.000 0.917 121 D CB 0.334 41.267 40.800 0.223 0.000 1.061 121 D HN 0.781 nan 8.370 nan 0.000 0.480 122 G N -0.353 108.385 108.800 -0.104 0.000 2.921 122 G HA2 0.664 4.627 3.960 0.005 0.000 0.291 122 G HA3 0.664 4.627 3.960 0.005 0.000 0.291 122 G C -1.369 173.172 174.900 -0.598 0.000 1.370 122 G CA -0.591 44.048 45.100 -0.768 0.000 0.847 122 G HN 0.001 nan 8.290 nan 0.000 0.532 123 I N 0.235 120.186 120.570 -1.032 0.000 2.545 123 I HA 0.449 4.622 4.170 0.005 0.000 0.292 123 I C -1.079 174.871 176.117 -0.277 0.000 1.040 123 I CA -0.685 60.275 61.300 -0.566 0.000 1.068 123 I CB 2.378 40.081 38.000 -0.494 0.000 1.251 123 I HN 0.262 nan 8.210 nan 0.000 0.424 124 L N 4.977 126.161 121.223 -0.065 0.000 2.319 124 L HA 0.663 5.006 4.340 0.005 0.000 0.281 124 L C 0.249 177.198 176.870 0.131 0.000 1.005 124 L CA -0.327 54.559 54.840 0.077 0.000 0.828 124 L CB 1.316 43.474 42.059 0.165 0.000 1.227 124 L HN 0.740 nan 8.230 nan 0.000 0.415 125 G N 4.946 113.835 108.800 0.148 0.000 2.380 125 G HA2 0.358 4.321 3.960 0.005 0.000 0.262 125 G HA3 0.358 4.321 3.960 0.005 0.000 0.262 125 G C 0.193 175.139 174.900 0.077 0.000 1.243 125 G CA -0.425 44.772 45.100 0.160 0.000 0.865 125 G HN 0.743 nan 8.290 nan 0.000 0.513 126 L N 2.892 124.158 121.223 0.071 0.000 2.910 126 L HA 0.274 4.617 4.340 0.005 0.000 0.252 126 L C 1.603 178.726 176.870 0.422 0.000 1.195 126 L CA -0.202 54.639 54.840 0.001 0.000 1.003 126 L CB 0.236 42.055 42.059 -0.400 0.000 1.328 126 L HN 0.661 nan 8.230 nan 0.000 0.540 127 G N -1.063 107.958 108.800 0.369 0.000 2.773 127 G HA2 0.156 4.119 3.960 0.005 0.000 0.186 127 G HA3 0.156 4.119 3.960 0.005 0.000 0.186 127 G C -0.307 174.697 174.900 0.173 0.000 1.411 127 G CA -0.173 45.149 45.100 0.370 0.000 1.054 127 G HN 0.160 nan 8.290 nan 0.000 0.579 128 W N -0.919 120.371 121.300 -0.018 0.000 3.283 128 W HA 0.394 5.057 4.660 0.005 0.000 0.235 128 W C 1.049 177.513 176.519 -0.091 0.000 1.123 128 W CA -0.246 57.065 57.345 -0.056 0.000 1.534 128 W CB 0.558 29.861 29.460 -0.261 0.000 0.839 128 W HN 0.196 nan 8.180 nan 0.000 0.734 129 K N 2.600 123.043 120.400 0.071 0.000 2.349 129 K HA 0.024 4.347 4.320 0.005 0.000 0.288 129 K C -0.443 176.188 176.600 0.052 0.000 1.058 129 K CA -0.191 56.096 56.287 0.001 0.000 0.953 129 K CB 0.462 32.884 32.500 -0.131 0.000 0.997 129 K HN -0.297 nan 8.250 nan 0.000 0.477 130 D N 5.302 125.738 120.400 0.059 0.000 2.338 130 D HA 0.013 4.656 4.640 0.005 0.000 0.255 130 D C 0.889 177.217 176.300 0.048 0.000 1.237 130 D CA -0.051 53.995 54.000 0.077 0.000 0.883 130 D CB 0.764 41.612 40.800 0.080 0.000 1.087 130 D HN 0.584 nan 8.370 nan 0.000 0.485 131 L N 2.856 124.095 121.223 0.028 0.000 2.465 131 L HA -0.094 4.250 4.340 0.005 0.000 0.224 131 L C 2.053 178.912 176.870 -0.019 0.000 1.145 131 L CA 0.752 55.573 54.840 -0.032 0.000 0.834 131 L CB -0.332 41.646 42.059 -0.135 0.000 0.944 131 L HN 0.388 nan 8.230 nan 0.000 0.451 132 S N 0.259 115.982 115.700 0.037 0.000 2.575 132 S HA 0.064 4.537 4.470 0.005 0.000 0.215 132 S C 1.311 175.954 174.600 0.072 0.000 0.966 132 S CA -0.137 58.093 58.200 0.051 0.000 0.911 132 S CB -0.276 63.004 63.200 0.133 0.000 0.780 132 S HN 0.460 nan 8.310 nan 0.000 0.514 133 I N -0.629 119.976 120.570 0.058 0.000 6.697 133 I HA -0.197 3.976 4.170 0.005 0.000 0.126 133 I C 0.072 176.220 176.117 0.053 0.000 1.764 133 I CA 0.372 61.697 61.300 0.042 0.000 2.245 133 I CB -2.002 36.011 38.000 0.023 0.000 3.404 133 I HN 0.327 nan 8.210 nan 0.000 0.228 134 G N 2.183 111.029 108.800 0.077 0.000 2.795 134 G HA2 0.599 4.562 3.960 0.005 0.000 0.267 134 G HA3 0.599 4.562 3.960 0.005 0.000 0.267 134 G C 0.357 175.240 174.900 -0.028 0.000 1.362 134 G CA 0.007 45.130 45.100 0.039 0.000 1.048 134 G HN 1.002 nan 8.290 nan 0.000 0.547 135 S N -0.150 115.486 115.700 -0.106 0.000 2.577 135 S HA 0.355 4.829 4.470 0.005 0.000 0.239 135 S C 0.179 174.714 174.600 -0.108 0.000 1.236 135 S CA -0.519 57.628 58.200 -0.088 0.000 1.233 135 S CB -0.262 62.883 63.200 -0.091 0.000 0.908 135 S HN 0.276 nan 8.310 nan 0.000 0.493 136 I N 2.690 123.209 120.570 -0.085 0.000 2.342 136 I HA 0.383 4.556 4.170 0.005 0.000 0.291 136 I C -0.244 175.881 176.117 0.013 0.000 1.010 136 I CA -0.148 61.112 61.300 -0.068 0.000 1.308 136 I CB 1.092 39.079 38.000 -0.021 0.000 1.400 136 I HN 0.342 nan 8.210 nan 0.000 0.488 137 D N 8.518 128.939 120.400 0.035 0.000 2.193 137 D HA 0.358 5.001 4.640 0.005 0.000 0.249 137 D C -2.257 174.110 176.300 0.111 0.000 1.034 137 D CA -1.345 52.673 54.000 0.031 0.000 0.902 137 D CB 1.328 42.124 40.800 -0.007 0.000 1.182 137 D HN 0.172 nan 8.370 nan 0.000 0.436 138 P HA 0.046 nan 4.420 nan 0.000 0.266 138 P C 1.172 178.400 177.300 -0.119 0.000 1.193 138 P CA -0.046 63.029 63.100 -0.042 0.000 0.770 138 P CB 0.826 32.379 31.700 -0.245 0.000 0.836 139 I N 2.920 123.360 120.570 -0.217 0.000 2.361 139 I HA -0.226 3.947 4.170 0.005 0.000 0.251 139 I C 1.554 177.446 176.117 -0.374 0.000 1.133 139 I CA 1.428 62.353 61.300 -0.624 0.000 1.413 139 I CB 0.142 37.656 38.000 -0.810 0.000 1.073 139 I HN 0.067 nan 8.210 nan 0.000 0.424 140 V N 0.304 120.065 119.914 -0.254 0.000 2.343 140 V HA -0.253 3.870 4.120 0.005 0.000 0.247 140 V C 2.395 178.362 176.094 -0.211 0.000 1.051 140 V CA 1.674 63.881 62.300 -0.155 0.000 1.036 140 V CB -0.361 31.528 31.823 0.110 0.000 0.654 140 V HN 0.295 nan 8.190 nan 0.000 0.451 141 V N -0.096 119.579 119.914 -0.398 0.000 2.358 141 V HA -0.231 3.892 4.120 0.005 0.000 0.246 141 V C 2.558 178.541 176.094 -0.184 0.000 1.047 141 V CA 2.165 64.248 62.300 -0.362 0.000 1.035 141 V CB -0.557 30.952 31.823 -0.524 0.000 0.658 141 V HN 0.588 nan 8.190 nan 0.000 0.452 142 E N 0.471 120.578 120.200 -0.156 0.000 2.077 142 E HA -0.205 4.148 4.350 0.005 0.000 0.193 142 E C 2.025 178.575 176.600 -0.083 0.000 0.989 142 E CA 1.479 57.836 56.400 -0.071 0.000 0.800 142 E CB -0.455 29.253 29.700 0.013 0.000 0.746 142 E HN 0.548 nan 8.360 nan 0.000 0.452 143 L N 0.155 121.297 121.223 -0.135 0.000 2.079 143 L HA -0.214 4.130 4.340 0.005 0.000 0.210 143 L C 2.434 179.270 176.870 -0.057 0.000 1.081 143 L CA 1.585 56.365 54.840 -0.101 0.000 0.752 143 L CB -0.466 41.520 42.059 -0.122 0.000 0.896 143 L HN 0.114 nan 8.230 nan 0.000 0.433 144 K N 0.432 120.798 120.400 -0.058 0.000 2.025 144 K HA -0.148 4.175 4.320 0.005 0.000 0.207 144 K C 1.811 178.397 176.600 -0.022 0.000 1.049 144 K CA 1.486 57.755 56.287 -0.029 0.000 0.933 144 K CB -0.336 32.149 32.500 -0.025 0.000 0.714 144 K HN 0.115 nan 8.250 nan 0.000 0.438 145 N N 0.647 119.327 118.700 -0.032 0.000 2.192 145 N HA -0.147 4.596 4.740 0.005 0.000 0.188 145 N C 0.835 176.341 175.510 -0.006 0.000 1.013 145 N CA 1.036 54.075 53.050 -0.018 0.000 0.863 145 N CB -0.044 38.431 38.487 -0.019 0.000 0.990 145 N HN 0.364 nan 8.380 nan 0.000 0.430 146 Q N 0.566 120.362 119.800 -0.007 0.000 2.204 146 Q HA 0.168 4.511 4.340 0.005 0.000 0.209 146 Q C -0.327 175.676 176.000 0.005 0.000 0.861 146 Q CA -0.202 55.602 55.803 0.003 0.000 0.971 146 Q CB -0.098 28.645 28.738 0.009 0.000 1.095 146 Q HN 0.255 nan 8.270 nan 0.000 0.486 147 N N 0.856 119.558 118.700 0.003 0.000 2.708 147 N HA -0.178 4.566 4.740 0.005 0.000 0.249 147 N C 0.492 176.009 175.510 0.012 0.000 1.097 147 N CA 0.538 53.593 53.050 0.009 0.000 0.710 147 N CB -0.493 38.002 38.487 0.013 0.000 1.032 147 N HN 0.233 nan 8.380 nan 0.000 0.551 148 K N 0.229 120.630 120.400 0.002 0.000 2.305 148 K HA 0.172 4.495 4.320 0.005 0.000 0.199 148 K C 1.388 177.994 176.600 0.011 0.000 1.047 148 K CA 0.686 56.974 56.287 0.003 0.000 0.976 148 K CB 0.454 32.941 32.500 -0.022 0.000 0.765 148 K HN 0.686 nan 8.250 nan 0.000 0.474 149 I N -3.371 117.203 120.570 0.008 0.000 2.969 149 I HA 0.336 4.509 4.170 0.005 0.000 0.307 149 I C -0.147 175.985 176.117 0.026 0.000 1.149 149 I CA -0.809 60.504 61.300 0.021 0.000 1.008 149 I CB 2.006 40.010 38.000 0.008 0.000 1.232 149 I HN -0.366 nan 8.210 nan 0.000 0.435 150 D N 1.496 121.918 120.400 0.037 0.000 2.123 150 D HA 0.045 4.688 4.640 0.005 0.000 0.200 150 D C -0.100 176.219 176.300 0.033 0.000 0.976 150 D CA 1.561 55.582 54.000 0.035 0.000 0.831 150 D CB 0.083 40.907 40.800 0.041 0.000 0.974 150 D HN 0.509 nan 8.370 nan 0.000 0.469 151 N N -0.593 118.130 118.700 0.039 0.000 2.235 151 N HA 0.424 5.167 4.740 0.005 0.000 0.293 151 N C -1.168 174.376 175.510 0.057 0.000 1.083 151 N CA -0.470 52.606 53.050 0.043 0.000 0.801 151 N CB 2.288 40.801 38.487 0.044 0.000 1.559 151 N HN -0.156 nan 8.380 nan 0.000 0.472 152 A N 1.934 124.798 122.820 0.073 0.000 2.915 152 A HA 0.461 4.784 4.320 0.005 0.000 0.292 152 A C -0.253 177.461 177.584 0.217 0.000 1.632 152 A CA 0.063 52.174 52.037 0.124 0.000 1.337 152 A CB -1.205 17.849 19.000 0.089 0.000 1.111 152 A HN 0.530 nan 8.150 nan 0.000 0.569 153 L N -1.098 120.219 121.223 0.155 0.000 2.775 153 L HA 0.988 5.332 4.340 0.005 0.000 0.263 153 L C -0.839 176.060 176.870 0.047 0.000 1.017 153 L CA -1.149 53.707 54.840 0.027 0.000 0.891 153 L CB 0.920 42.949 42.059 -0.051 0.000 1.482 153 L HN 0.502 nan 8.230 nan 0.000 0.410 154 F N -1.921 117.941 119.950 -0.148 0.000 2.662 154 F HA 0.995 5.525 4.527 0.005 0.000 0.312 154 F C -0.542 175.092 175.800 -0.277 0.000 1.113 154 F CA -0.056 57.798 58.000 -0.242 0.000 0.951 154 F CB 1.786 40.555 39.000 -0.386 0.000 1.344 154 F HN 0.869 nan 8.300 nan 0.000 0.462 155 T N -1.425 113.109 114.554 -0.032 0.000 2.906 155 T HA 0.699 5.052 4.350 0.005 0.000 0.295 155 T C -1.554 173.014 174.700 -0.219 0.000 1.075 155 T CA -0.731 61.267 62.100 -0.171 0.000 1.005 155 T CB 1.912 70.686 68.868 -0.156 0.000 1.136 155 T HN 0.615 nan 8.240 nan 0.000 0.498 156 F N 1.531 121.432 119.950 -0.081 0.000 2.493 156 F HA 0.571 5.101 4.527 0.005 0.000 0.329 156 F C -0.954 174.857 175.800 0.019 0.000 1.126 156 F CA -1.079 56.905 58.000 -0.026 0.000 0.937 156 F CB 1.883 40.879 39.000 -0.007 0.000 1.146 156 F HN 0.721 nan 8.300 nan 0.000 0.442 157 Y N 5.566 125.956 120.300 0.150 0.000 2.326 157 Y HA 0.620 5.173 4.550 0.005 0.000 0.331 157 Y C -1.676 174.319 175.900 0.157 0.000 0.962 157 Y CA -1.256 56.894 58.100 0.083 0.000 1.167 157 Y CB 0.978 39.085 38.460 -0.588 0.000 1.148 157 Y HN 0.421 nan 8.280 nan 0.000 0.463 158 L N 9.543 130.528 121.223 -0.398 0.000 2.337 158 L HA 0.425 4.769 4.340 0.005 0.000 0.269 158 L C -2.410 174.167 176.870 -0.489 0.000 1.018 158 L CA -2.171 52.478 54.840 -0.318 0.000 0.876 158 L CB 1.202 43.178 42.059 -0.138 0.000 1.236 158 L HN 0.528 nan 8.230 nan 0.000 0.436 159 P HA -0.094 nan 4.420 nan 0.000 0.261 159 P C 0.976 178.195 177.300 -0.135 0.000 1.183 159 P CA 0.339 63.254 63.100 -0.308 0.000 0.761 159 P CB 1.268 32.865 31.700 -0.170 0.000 0.785 160 V N 4.677 124.607 119.914 0.027 0.000 2.469 160 V HA -0.253 3.870 4.120 0.005 0.000 0.251 160 V C 2.033 178.176 176.094 0.081 0.000 1.064 160 V CA 2.204 64.551 62.300 0.077 0.000 1.066 160 V CB -1.250 30.662 31.823 0.148 0.000 0.667 160 V HN 0.689 nan 8.190 nan 0.000 0.461 161 H N -1.388 117.705 119.070 0.037 0.000 2.548 161 H HA 0.110 4.669 4.556 0.005 0.000 0.268 161 H C 0.126 175.477 175.328 0.039 0.000 0.975 161 H CA 0.739 56.810 56.048 0.038 0.000 1.195 161 H CB -0.035 29.761 29.762 0.056 0.000 1.397 161 H HN 0.509 nan 8.280 nan 0.000 0.572 162 D N 1.912 122.072 120.400 -0.399 0.000 2.378 162 D HA 0.105 4.748 4.640 0.005 0.000 0.265 162 D C 1.474 177.667 176.300 -0.180 0.000 1.229 162 D CA -0.334 53.505 54.000 -0.269 0.000 0.914 162 D CB 1.135 41.729 40.800 -0.343 0.000 1.140 162 D HN 0.052 nan 8.370 nan 0.000 0.516 163 V N 1.569 121.364 119.914 -0.198 0.000 2.568 163 V HA -0.210 3.913 4.120 0.005 0.000 0.253 163 V C 1.279 177.197 176.094 -0.292 0.000 1.072 163 V CA 1.515 63.658 62.300 -0.261 0.000 1.084 163 V CB -1.098 30.524 31.823 -0.334 0.000 0.676 163 V HN 0.444 nan 8.190 nan 0.000 0.469 164 H N 0.780 119.835 119.070 -0.024 0.000 2.547 164 H HA 0.706 5.265 4.556 0.005 0.000 0.266 164 H C 0.816 176.128 175.328 -0.025 0.000 0.988 164 H CA 0.427 56.468 56.048 -0.011 0.000 1.147 164 H CB 0.050 29.811 29.762 -0.002 0.000 1.365 164 H HN 0.713 nan 8.280 nan 0.000 0.589 165 A N 0.329 123.155 122.820 0.010 0.000 2.413 165 A HA 0.774 5.098 4.320 0.005 0.000 0.307 165 A C 0.101 177.634 177.584 -0.084 0.000 1.087 165 A CA -0.184 51.828 52.037 -0.041 0.000 0.750 165 A CB 1.543 20.534 19.000 -0.014 0.000 1.296 165 A HN 0.309 nan 8.150 nan 0.000 0.423 166 G N -0.778 107.909 108.800 -0.190 0.000 2.698 166 G HA2 0.595 4.558 3.960 0.005 0.000 0.293 166 G HA3 0.595 4.558 3.960 0.005 0.000 0.293 166 G C -2.141 172.567 174.900 -0.320 0.000 1.437 166 G CA -0.388 44.650 45.100 -0.103 0.000 0.852 166 G HN 0.563 nan 8.290 nan 0.000 0.499 167 Y N -0.240 120.173 120.300 0.187 0.000 2.346 167 Y HA 0.556 5.109 4.550 0.005 0.000 0.332 167 Y C -0.375 175.583 175.900 0.096 0.000 0.985 167 Y CA -0.843 57.357 58.100 0.166 0.000 1.112 167 Y CB 2.478 41.044 38.460 0.177 0.000 1.170 167 Y HN 0.524 nan 8.280 nan 0.000 0.447 168 L N 3.758 125.029 121.223 0.079 0.000 2.280 168 L HA 0.684 5.027 4.340 0.005 0.000 0.287 168 L C -0.490 176.301 176.870 -0.131 0.000 1.023 168 L CA 0.083 54.769 54.840 -0.258 0.000 0.819 168 L CB 1.115 42.812 42.059 -0.603 0.000 1.212 168 L HN 0.610 nan 8.230 nan 0.000 0.420 169 T N 6.437 120.959 114.554 -0.053 0.000 2.794 169 T HA 0.597 4.950 4.350 0.005 0.000 0.280 169 T C -0.124 174.582 174.700 0.010 0.000 0.987 169 T CA -0.128 62.015 62.100 0.072 0.000 0.993 169 T CB 0.899 69.929 68.868 0.270 0.000 0.939 169 T HN 0.429 nan 8.240 nan 0.000 0.449 170 I N 2.139 122.708 120.570 -0.001 0.000 2.433 170 I HA 0.529 4.702 4.170 0.005 0.000 0.292 170 I C 1.138 177.278 176.117 0.038 0.000 1.001 170 I CA -0.098 61.198 61.300 -0.008 0.000 1.119 170 I CB 1.611 39.548 38.000 -0.103 0.000 1.289 170 I HN 0.929 nan 8.210 nan 0.000 0.438 171 G N 4.061 112.896 108.800 0.059 0.000 2.254 171 G HA2 -0.092 3.871 3.960 0.005 0.000 0.225 171 G HA3 -0.092 3.871 3.960 0.005 0.000 0.225 171 G C 0.240 175.182 174.900 0.069 0.000 1.003 171 G CA -0.221 44.913 45.100 0.057 0.000 0.622 171 G HN 1.183 nan 8.290 nan 0.000 0.507 172 G N -1.060 107.792 108.800 0.087 0.000 2.506 172 G HA2 0.585 4.548 3.960 0.005 0.000 0.292 172 G HA3 0.585 4.548 3.960 0.005 0.000 0.292 172 G C -1.476 173.512 174.900 0.146 0.000 1.425 172 G CA -0.481 44.678 45.100 0.099 0.000 0.788 172 G HN 0.742 nan 8.290 nan 0.000 0.490 173 I N 1.265 121.931 120.570 0.159 0.000 2.339 173 I HA 0.300 4.473 4.170 0.005 0.000 0.290 173 I C -0.462 175.788 176.117 0.222 0.000 0.994 173 I CA -0.729 60.718 61.300 0.245 0.000 1.191 173 I CB 1.767 39.900 38.000 0.221 0.000 1.343 173 I HN 0.193 nan 8.210 nan 0.000 0.458 174 E N 6.742 127.088 120.200 0.244 0.000 2.130 174 E HA 0.092 4.445 4.350 0.005 0.000 0.284 174 E C 0.700 177.271 176.600 -0.049 0.000 1.018 174 E CA -0.254 56.145 56.400 -0.003 0.000 0.817 174 E CB 1.032 30.578 29.700 -0.258 0.000 1.078 174 E HN 0.464 nan 8.360 nan 0.000 0.396 175 E N 3.286 123.425 120.200 -0.102 0.000 2.267 175 E HA -0.242 4.111 4.350 0.005 0.000 0.197 175 E C 1.438 177.730 176.600 -0.513 0.000 0.998 175 E CA 0.811 57.030 56.400 -0.303 0.000 0.830 175 E CB -0.060 29.480 29.700 -0.267 0.000 0.751 175 E HN 0.436 nan 8.360 nan 0.000 0.491 176 K N 0.637 120.730 120.400 -0.511 0.000 2.442 176 K HA -0.044 4.279 4.320 0.005 0.000 0.198 176 K C 1.373 177.605 176.600 -0.613 0.000 1.042 176 K CA 0.524 56.468 56.287 -0.572 0.000 0.958 176 K CB -0.145 31.977 32.500 -0.629 0.000 0.766 176 K HN 0.103 nan 8.250 nan 0.000 0.474 177 F N 0.051 119.699 119.950 -0.503 0.000 2.754 177 F HA 0.106 4.636 4.527 0.005 0.000 0.297 177 F C 0.501 176.008 175.800 -0.488 0.000 1.122 177 F CA -0.795 56.785 58.000 -0.700 0.000 1.400 177 F CB 0.368 38.845 39.000 -0.871 0.000 1.117 177 F HN 0.026 nan 8.300 nan 0.000 0.587 178 Y N -0.411 119.645 120.300 -0.406 0.000 2.615 178 Y HA 0.608 5.161 4.550 0.005 0.000 0.341 178 Y C -0.969 174.865 175.900 -0.110 0.000 1.089 178 Y CA -1.806 56.150 58.100 -0.240 0.000 1.049 178 Y CB 0.742 39.009 38.460 -0.322 0.000 1.296 178 Y HN -0.020 nan 8.280 nan 0.000 0.470 179 E N 0.987 121.196 120.200 0.016 0.000 2.320 179 E HA 0.673 5.026 4.350 0.005 0.000 0.264 179 E C 0.126 176.809 176.600 0.138 0.000 0.923 179 E CA -1.013 55.355 56.400 -0.054 0.000 0.796 179 E CB 2.207 31.889 29.700 -0.030 0.000 1.262 179 E HN 1.354 nan 8.360 nan 0.000 0.428 180 G N 1.603 110.450 108.800 0.079 0.000 2.601 180 G HA2 -0.280 3.683 3.960 0.005 0.000 0.252 180 G HA3 -0.280 3.683 3.960 0.005 0.000 0.252 180 G C -0.433 174.617 174.900 0.250 0.000 1.294 180 G CA 0.075 45.259 45.100 0.139 0.000 0.912 180 G HN 0.990 nan 8.290 nan 0.000 0.574 181 N N -0.239 118.594 118.700 0.221 0.000 2.477 181 N HA 0.601 5.344 4.740 0.005 0.000 0.284 181 N C -0.280 175.336 175.510 0.178 0.000 1.182 181 N CA -0.864 52.319 53.050 0.220 0.000 0.949 181 N CB 1.458 40.035 38.487 0.149 0.000 1.204 181 N HN 0.696 nan 8.380 nan 0.000 0.526 182 I N 0.618 121.232 120.570 0.073 0.000 2.336 182 I HA 0.168 4.341 4.170 0.005 0.000 0.292 182 I C 0.279 176.327 176.117 -0.115 0.000 0.991 182 I CA -0.625 60.611 61.300 -0.107 0.000 1.227 182 I CB 1.497 39.310 38.000 -0.311 0.000 1.366 182 I HN 0.602 nan 8.210 nan 0.000 0.466 183 T N 2.547 117.066 114.554 -0.058 0.000 2.824 183 T HA 0.541 4.894 4.350 0.005 0.000 0.280 183 T C -0.713 173.950 174.700 -0.063 0.000 0.995 183 T CA -0.616 61.510 62.100 0.043 0.000 1.009 183 T CB 0.978 69.956 68.868 0.184 0.000 0.955 183 T HN 0.218 nan 8.240 nan 0.000 0.452 184 Y N 0.721 121.105 120.300 0.140 0.000 2.387 184 Y HA 0.552 5.105 4.550 0.005 0.000 0.330 184 Y C 0.713 176.700 175.900 0.146 0.000 1.133 184 Y CA -0.856 57.300 58.100 0.094 0.000 1.152 184 Y CB 1.529 40.004 38.460 0.024 0.000 1.215 184 Y HN 0.591 nan 8.280 nan 0.000 0.466 185 E N 2.061 122.441 120.200 0.302 0.000 2.246 185 E HA 0.190 4.543 4.350 0.005 0.000 0.266 185 E C -1.137 175.570 176.600 0.180 0.000 0.880 185 E CA -1.204 55.340 56.400 0.240 0.000 0.762 185 E CB 2.378 32.251 29.700 0.288 0.000 1.180 185 E HN 0.277 nan 8.360 nan 0.000 0.416 186 K N 3.147 123.625 120.400 0.130 0.000 2.350 186 K HA 0.220 4.543 4.320 0.005 0.000 0.279 186 K C 0.002 176.648 176.600 0.077 0.000 1.027 186 K CA -0.247 56.094 56.287 0.090 0.000 0.969 186 K CB 0.294 32.826 32.500 0.054 0.000 0.954 186 K HN 0.560 nan 8.250 nan 0.000 0.474 187 L N 4.049 125.310 121.223 0.063 0.000 2.485 187 L HA -0.054 4.290 4.340 0.005 0.000 0.275 187 L C 1.362 178.233 176.870 0.001 0.000 1.207 187 L CA 0.020 54.881 54.840 0.035 0.000 0.855 187 L CB 0.032 42.055 42.059 -0.060 0.000 1.114 187 L HN 0.686 nan 8.230 nan 0.000 0.485 188 N N 0.793 119.508 118.700 0.026 0.000 2.235 188 N HA 0.021 4.764 4.740 0.005 0.000 0.209 188 N C -0.279 175.243 175.510 0.021 0.000 1.122 188 N CA -0.186 52.871 53.050 0.011 0.000 0.845 188 N CB 0.104 38.605 38.487 0.025 0.000 1.004 188 N HN 0.725 nan 8.380 nan 0.000 0.499 189 H N -1.402 117.599 119.070 -0.114 0.000 2.996 189 H HA 0.282 4.840 4.556 0.005 0.000 0.368 189 H C -0.410 174.725 175.328 -0.321 0.000 1.185 189 H CA -0.644 55.320 56.048 -0.140 0.000 1.160 189 H CB 1.589 31.332 29.762 -0.031 0.000 1.820 189 H HN -0.192 nan 8.280 nan 0.000 0.547 190 D N 3.023 123.254 120.400 -0.282 0.000 2.183 190 D HA -0.049 4.594 4.640 0.005 0.000 0.203 190 D C 1.232 177.168 176.300 -0.607 0.000 0.969 190 D CA 1.107 54.863 54.000 -0.408 0.000 0.842 190 D CB 0.610 41.219 40.800 -0.318 0.000 0.957 190 D HN 0.474 nan 8.370 nan 0.000 0.484 191 L N -1.006 120.095 121.223 -0.203 0.000 2.858 191 L HA 0.191 4.534 4.340 0.005 0.000 0.251 191 L C -0.501 175.793 176.870 -0.960 0.000 1.149 191 L CA -0.068 54.419 54.840 -0.589 0.000 0.955 191 L CB 0.467 42.244 42.059 -0.469 0.000 1.289 191 L HN -0.117 nan 8.230 nan 0.000 0.542 192 Y N -2.451 117.558 120.300 -0.484 0.000 2.524 192 Y HA 0.243 4.796 4.550 0.006 0.000 0.347 192 Y C -0.788 174.982 175.900 -0.217 0.000 1.005 192 Y CA -1.058 56.862 58.100 -0.301 0.000 1.025 192 Y CB 1.080 39.353 38.460 -0.311 0.000 1.275 192 Y HN -0.064 nan 8.280 nan 0.000 0.460 193 W N 3.282 124.811 121.300 0.381 0.000 1.839 193 W HA 0.286 4.949 4.660 0.005 0.000 0.489 193 W C 0.043 176.676 176.519 0.190 0.000 0.789 193 W CA 0.059 57.596 57.345 0.320 0.000 1.900 193 W CB -0.004 29.719 29.460 0.438 0.000 1.773 193 W HN 0.252 nan 8.180 nan 0.000 0.251 194 Q N 3.061 123.025 119.800 0.274 0.000 2.372 194 Q HA 0.696 5.039 4.340 0.005 0.000 0.273 194 Q C -0.587 175.486 176.000 0.121 0.000 1.078 194 Q CA -0.905 54.994 55.803 0.160 0.000 0.806 194 Q CB 2.431 31.227 28.738 0.096 0.000 1.332 194 Q HN 0.490 nan 8.270 nan 0.000 0.435 195 I N -1.544 119.074 120.570 0.079 0.000 3.102 195 I HA 0.548 4.721 4.170 0.005 0.000 0.310 195 I C -1.284 174.841 176.117 0.014 0.000 1.246 195 I CA -1.138 60.197 61.300 0.058 0.000 0.979 195 I CB 2.379 40.429 38.000 0.083 0.000 1.267 195 I HN 0.335 nan 8.210 nan 0.000 0.451 196 D N 4.024 124.430 120.400 0.010 0.000 2.277 196 D HA 0.714 5.357 4.640 0.005 0.000 0.249 196 D C -0.649 175.631 176.300 -0.032 0.000 1.134 196 D CA 0.303 54.292 54.000 -0.018 0.000 0.863 196 D CB 1.732 42.524 40.800 -0.012 0.000 1.143 196 D HN 0.426 nan 8.370 nan 0.000 0.458 197 L N 1.532 122.710 121.223 -0.076 0.000 2.465 197 L HA 0.307 4.650 4.340 0.005 0.000 0.257 197 L C -0.653 176.119 176.870 -0.163 0.000 0.988 197 L CA -1.112 53.681 54.840 -0.079 0.000 0.827 197 L CB 2.445 44.474 42.059 -0.051 0.000 1.397 197 L HN 0.040 nan 8.230 nan 0.000 0.410 198 D N 1.521 121.823 120.400 -0.164 0.000 2.264 198 D HA 0.370 5.013 4.640 0.005 0.000 0.250 198 D C -0.546 175.462 176.300 -0.487 0.000 1.113 198 D CA -0.035 53.777 54.000 -0.313 0.000 0.871 198 D CB 2.216 42.880 40.800 -0.226 0.000 1.167 198 D HN -0.014 nan 8.370 nan 0.000 0.447 199 V N 4.335 123.818 119.914 -0.719 0.000 2.394 199 V HA 0.207 4.330 4.120 0.005 0.000 0.282 199 V C -0.070 175.515 176.094 -0.849 0.000 1.031 199 V CA -0.605 61.171 62.300 -0.874 0.000 0.881 199 V CB 1.139 32.157 31.823 -1.341 0.000 0.982 199 V HN 0.491 nan 8.190 nan 0.000 0.451 200 H N 5.368 124.190 119.070 -0.412 0.000 2.646 200 H HA 0.402 4.961 4.556 0.005 0.000 0.328 200 H C -1.336 174.025 175.328 0.055 0.000 0.998 200 H CA -0.574 55.385 56.048 -0.148 0.000 1.225 200 H CB 1.513 31.209 29.762 -0.111 0.000 1.457 200 H HN 0.428 nan 8.280 nan 0.000 0.505 201 F N 2.127 122.046 119.950 -0.051 0.000 2.319 201 F HA 0.309 4.838 4.527 0.004 0.000 0.356 201 F C 1.348 177.184 175.800 0.061 0.000 1.100 201 F CA -0.285 57.599 58.000 -0.195 0.000 1.220 201 F CB 0.498 39.162 39.000 -0.561 0.000 1.506 201 F HN 0.973 nan 8.300 nan 0.000 0.512 202 G N 3.467 112.435 108.800 0.280 0.000 2.561 202 G HA2 -0.393 3.570 3.960 0.005 0.000 0.289 202 G HA3 -0.393 3.570 3.960 0.005 0.000 0.289 202 G C 1.306 176.317 174.900 0.185 0.000 1.169 202 G CA 0.448 45.695 45.100 0.244 0.000 0.980 202 G HN 0.488 nan 8.290 nan 0.000 0.550 203 K N 1.283 121.776 120.400 0.155 0.000 2.366 203 K HA 0.102 4.425 4.320 0.005 0.000 0.198 203 K C 1.134 177.799 176.600 0.109 0.000 1.044 203 K CA 0.652 57.005 56.287 0.109 0.000 0.973 203 K CB 0.016 32.559 32.500 0.073 0.000 0.767 203 K HN 0.454 nan 8.250 nan 0.000 0.475 204 Q N 1.523 121.388 119.800 0.107 0.000 2.289 204 Q HA 0.074 4.417 4.340 0.005 0.000 0.273 204 Q C -0.499 175.597 176.000 0.160 0.000 1.029 204 Q CA 0.750 56.560 55.803 0.013 0.000 0.896 204 Q CB 1.174 29.759 28.738 -0.256 0.000 1.182 204 Q HN -0.004 nan 8.270 nan 0.000 0.385 205 T N 2.984 117.658 114.554 0.200 0.000 2.916 205 T HA 0.566 4.919 4.350 0.005 0.000 0.298 205 T C -0.674 174.062 174.700 0.059 0.000 1.031 205 T CA -0.543 61.607 62.100 0.084 0.000 0.993 205 T CB 1.271 70.174 68.868 0.057 0.000 1.045 205 T HN 0.473 nan 8.240 nan 0.000 0.454 206 M N 2.655 122.117 119.600 -0.229 0.000 2.151 206 M HA 0.399 4.882 4.480 0.005 0.000 0.290 206 M C -0.975 175.140 176.300 -0.309 0.000 0.965 206 M CA -0.530 54.615 55.300 -0.258 0.000 0.930 206 M CB 1.607 33.973 32.600 -0.390 0.000 1.560 206 M HN 0.550 nan 8.290 nan 0.000 0.438 207 E N 3.804 123.890 120.200 -0.189 0.000 2.313 207 E HA 0.220 4.573 4.350 0.005 0.000 0.276 207 E C -0.554 175.963 176.600 -0.138 0.000 1.031 207 E CA -0.222 56.080 56.400 -0.164 0.000 0.857 207 E CB 0.769 30.413 29.700 -0.092 0.000 1.040 207 E HN 0.529 nan 8.360 nan 0.000 0.408 208 K N 0.140 120.460 120.400 -0.135 0.000 3.148 208 K HA -0.232 4.091 4.320 0.005 0.000 0.267 208 K C -0.466 176.074 176.600 -0.100 0.000 0.996 208 K CA 0.222 56.451 56.287 -0.098 0.000 0.737 208 K CB -1.678 30.784 32.500 -0.063 0.000 1.308 208 K HN 0.523 nan 8.250 nan 0.000 0.470 209 A N 1.082 123.812 122.820 -0.150 0.000 2.332 209 A HA 0.329 4.652 4.320 0.005 0.000 0.258 209 A C 0.338 177.888 177.584 -0.057 0.000 1.087 209 A CA -0.509 51.465 52.037 -0.105 0.000 0.802 209 A CB 0.354 19.226 19.000 -0.213 0.000 1.042 209 A HN 0.350 nan 8.150 nan 0.000 0.489 210 N N 0.305 119.009 118.700 0.005 0.000 2.422 210 N HA 0.403 5.146 4.740 0.005 0.000 0.264 210 N C -1.226 174.306 175.510 0.037 0.000 1.063 210 N CA 0.006 53.062 53.050 0.010 0.000 0.959 210 N CB 1.481 39.972 38.487 0.005 0.000 1.087 210 N HN 0.285 nan 8.380 nan 0.000 0.483 211 V N 4.229 124.141 119.914 -0.003 0.000 2.409 211 V HA 0.417 4.540 4.120 0.005 0.000 0.290 211 V C 0.470 176.558 176.094 -0.010 0.000 1.017 211 V CA -0.722 61.566 62.300 -0.021 0.000 0.841 211 V CB 1.262 33.003 31.823 -0.137 0.000 1.003 211 V HN 0.480 nan 8.190 nan 0.000 0.426 212 I N 4.452 125.027 120.570 0.008 0.000 2.472 212 I HA 0.361 4.535 4.170 0.005 0.000 0.290 212 I C -0.248 175.896 176.117 0.046 0.000 1.016 212 I CA -0.464 60.867 61.300 0.053 0.000 1.348 212 I CB 1.723 39.741 38.000 0.030 0.000 1.417 212 I HN 0.289 nan 8.210 nan 0.000 0.521 213 V N 4.686 124.688 119.914 0.147 0.000 2.357 213 V HA 0.375 4.498 4.120 0.005 0.000 0.284 213 V C -0.789 175.428 176.094 0.204 0.000 1.018 213 V CA -0.280 62.103 62.300 0.140 0.000 0.841 213 V CB 1.411 33.343 31.823 0.182 0.000 0.991 213 V HN 0.725 nan 8.190 nan 0.000 0.437 214 D N 2.548 123.003 120.400 0.090 0.000 2.470 214 D HA 0.220 4.863 4.640 0.005 0.000 0.233 214 D C 0.925 177.172 176.300 -0.089 0.000 1.372 214 D CA 0.079 54.093 54.000 0.023 0.000 0.994 214 D CB 1.891 42.724 40.800 0.055 0.000 1.377 214 D HN 0.410 nan 8.370 nan 0.000 0.586 215 S N 1.465 116.995 115.700 -0.283 0.000 2.474 215 S HA -0.013 4.461 4.470 0.005 0.000 0.235 215 S C 2.031 176.463 174.600 -0.279 0.000 0.997 215 S CA 0.697 58.649 58.200 -0.415 0.000 0.949 215 S CB -0.101 62.470 63.200 -1.049 0.000 0.766 215 S HN 0.486 nan 8.310 nan 0.000 0.517 216 G N 0.856 109.534 108.800 -0.204 0.000 2.598 216 G HA2 0.103 4.066 3.960 0.005 0.000 0.215 216 G HA3 0.103 4.066 3.960 0.005 0.000 0.215 216 G C 0.416 175.281 174.900 -0.058 0.000 1.131 216 G CA 0.479 45.511 45.100 -0.114 0.000 0.785 216 G HN 0.496 nan 8.290 nan 0.000 0.539 217 T N -0.378 114.153 114.554 -0.038 0.000 2.837 217 T HA 0.347 4.700 4.350 0.005 0.000 0.285 217 T C 1.493 176.205 174.700 0.019 0.000 0.984 217 T CA 0.159 62.260 62.100 0.002 0.000 1.049 217 T CB 1.762 70.640 68.868 0.017 0.000 0.947 217 T HN 0.051 nan 8.240 nan 0.000 0.472 218 T N 2.140 116.722 114.554 0.046 0.000 2.985 218 T HA 0.032 4.385 4.350 0.005 0.000 0.266 218 T C 0.999 175.758 174.700 0.097 0.000 1.076 218 T CA 1.342 63.483 62.100 0.068 0.000 1.135 218 T CB -0.139 68.786 68.868 0.094 0.000 0.890 218 T HN 0.824 nan 8.240 nan 0.000 0.480 219 T N -1.026 113.594 114.554 0.109 0.000 2.626 219 T HA 0.640 4.993 4.350 0.005 0.000 0.279 219 T C -0.512 174.265 174.700 0.128 0.000 0.983 219 T CA -1.032 61.152 62.100 0.141 0.000 1.059 219 T CB 0.755 69.727 68.868 0.173 0.000 1.396 219 T HN -0.045 nan 8.240 nan 0.000 0.519 220 I N 2.784 123.445 120.570 0.151 0.000 2.474 220 I HA 0.372 4.545 4.170 0.005 0.000 0.287 220 I C 1.050 177.258 176.117 0.150 0.000 1.048 220 I CA -0.104 61.287 61.300 0.152 0.000 1.383 220 I CB 0.700 38.809 38.000 0.181 0.000 1.412 220 I HN 1.021 nan 8.210 nan 0.000 0.531 221 T N 2.673 117.305 114.554 0.130 0.000 2.918 221 T HA 0.896 5.249 4.350 0.005 0.000 0.286 221 T C -0.486 174.221 174.700 0.011 0.000 1.026 221 T CA -0.747 61.394 62.100 0.068 0.000 1.031 221 T CB 2.394 71.271 68.868 0.015 0.000 1.046 221 T HN 0.800 nan 8.240 nan 0.000 0.479 222 A N 2.373 125.115 122.820 -0.130 0.000 2.539 222 A HA 0.835 5.158 4.320 0.005 0.000 0.296 222 A C -3.150 174.185 177.584 -0.414 0.000 1.073 222 A CA -2.117 49.630 52.037 -0.483 0.000 0.700 222 A CB 1.001 19.920 19.000 -0.136 0.000 1.296 222 A HN 0.645 nan 8.150 nan 0.000 0.405 223 P HA 0.012 nan 4.420 nan 0.000 0.264 223 P C 1.109 178.324 177.300 -0.141 0.000 1.183 223 P CA 0.837 63.744 63.100 -0.322 0.000 0.763 223 P CB 0.718 32.196 31.700 -0.371 0.000 0.807 224 S N 2.545 118.199 115.700 -0.076 0.000 2.383 224 S HA -0.244 4.229 4.470 0.005 0.000 0.229 224 S C 1.448 176.053 174.600 0.008 0.000 1.030 224 S CA 1.249 59.437 58.200 -0.019 0.000 1.002 224 S CB -0.830 62.376 63.200 0.010 0.000 0.829 224 S HN 0.486 nan 8.310 nan 0.000 0.467 225 E N 0.475 120.685 120.200 0.018 0.000 2.028 225 E HA -0.085 4.268 4.350 0.005 0.000 0.191 225 E C 1.816 178.452 176.600 0.059 0.000 0.988 225 E CA 1.203 57.626 56.400 0.038 0.000 0.799 225 E CB -0.343 29.381 29.700 0.038 0.000 0.755 225 E HN 0.620 nan 8.360 nan 0.000 0.447 226 F N 1.463 121.359 119.950 -0.089 0.000 2.095 226 F HA -0.253 4.278 4.527 0.006 0.000 0.298 226 F C 2.245 178.016 175.800 -0.050 0.000 1.104 226 F CA 1.206 59.157 58.000 -0.081 0.000 1.232 226 F CB -0.127 38.780 39.000 -0.155 0.000 0.987 226 F HN -0.019 nan 8.300 nan 0.000 0.475 227 L N 0.832 122.091 121.223 0.060 0.000 2.044 227 L HA -0.177 4.166 4.340 0.005 0.000 0.205 227 L C 2.110 178.826 176.870 -0.256 0.000 1.075 227 L CA 1.653 56.402 54.840 -0.152 0.000 0.747 227 L CB -1.145 40.762 42.059 -0.253 0.000 0.903 227 L HN 0.064 nan 8.230 nan 0.000 0.435 228 N N 0.076 118.726 118.700 -0.083 0.000 2.104 228 N HA -0.260 4.483 4.740 0.005 0.000 0.190 228 N C 1.827 177.370 175.510 0.055 0.000 1.024 228 N CA 1.521 54.603 53.050 0.053 0.000 0.853 228 N CB -0.217 38.325 38.487 0.091 0.000 1.008 228 N HN 0.362 nan 8.380 nan 0.000 0.424 229 K N 0.274 120.673 120.400 -0.001 0.000 2.009 229 K HA -0.149 4.174 4.320 0.005 0.000 0.210 229 K C 2.020 178.616 176.600 -0.006 0.000 1.049 229 K CA 1.104 57.382 56.287 -0.015 0.000 0.929 229 K CB -0.542 31.915 32.500 -0.071 0.000 0.714 229 K HN 0.046 nan 8.250 nan 0.000 0.440 230 F N 0.738 120.555 119.950 -0.221 0.000 2.091 230 F HA -0.215 4.315 4.527 0.005 0.000 0.299 230 F C 1.652 177.459 175.800 0.011 0.000 1.103 230 F CA 1.762 59.656 58.000 -0.177 0.000 1.228 230 F CB -0.549 38.300 39.000 -0.253 0.000 0.984 230 F HN 0.085 nan 8.300 nan 0.000 0.477 231 F N -0.066 119.870 119.950 -0.024 0.000 2.171 231 F HA -0.163 4.366 4.527 0.004 0.000 0.300 231 F C 2.545 178.287 175.800 -0.096 0.000 1.090 231 F CA 0.392 58.336 58.000 -0.094 0.000 1.293 231 F CB -0.724 38.300 39.000 0.040 0.000 1.013 231 F HN 0.089 nan 8.300 nan 0.000 0.486 232 A N 0.139 123.041 122.820 0.137 0.000 2.125 232 A HA -0.158 4.165 4.320 0.005 0.000 0.219 232 A C 1.739 179.325 177.584 0.004 0.000 1.156 232 A CA 1.490 53.567 52.037 0.067 0.000 0.671 232 A CB -0.507 18.527 19.000 0.057 0.000 0.794 232 A HN 0.359 nan 8.150 nan 0.000 0.459 233 N N -0.340 118.330 118.700 -0.050 0.000 2.387 233 N HA 0.024 4.767 4.740 0.005 0.000 0.176 233 N C 1.053 176.510 175.510 -0.089 0.000 1.022 233 N CA 0.528 53.536 53.050 -0.070 0.000 0.883 233 N CB -0.181 38.254 38.487 -0.087 0.000 1.019 233 N HN 0.259 nan 8.380 nan 0.000 0.435 234 L N 1.429 122.562 121.223 -0.149 0.000 2.622 234 L HA 0.075 4.418 4.340 0.005 0.000 0.233 234 L C -0.231 176.603 176.870 -0.059 0.000 1.156 234 L CA 0.592 55.355 54.840 -0.128 0.000 0.866 234 L CB -1.965 39.968 42.059 -0.211 0.000 0.980 234 L HN 0.252 nan 8.230 nan 0.000 0.448 235 N N -1.380 117.299 118.700 -0.035 0.000 2.756 235 N HA -0.154 4.590 4.740 0.005 0.000 0.248 235 N C -0.336 175.156 175.510 -0.029 0.000 1.062 235 N CA -0.097 52.940 53.050 -0.021 0.000 0.696 235 N CB -1.103 37.371 38.487 -0.022 0.000 0.946 235 N HN 0.024 nan 8.380 nan 0.000 0.548 236 V N 1.130 121.024 119.914 -0.034 0.000 2.617 236 V HA 0.662 4.785 4.120 0.005 0.000 0.298 236 V C 0.677 176.728 176.094 -0.072 0.000 1.048 236 V CA -0.654 61.590 62.300 -0.094 0.000 0.964 236 V CB 1.499 33.176 31.823 -0.243 0.000 1.004 236 V HN 0.299 nan 8.190 nan 0.000 0.466 237 I N 0.839 121.361 120.570 -0.080 0.000 2.846 237 I HA 0.669 4.842 4.170 0.005 0.000 0.307 237 I C -0.479 175.562 176.117 -0.127 0.000 1.053 237 I CA -0.978 60.284 61.300 -0.063 0.000 1.050 237 I CB 1.816 39.776 38.000 -0.066 0.000 1.239 237 I HN 0.495 nan 8.210 nan 0.000 0.439 238 K N 3.155 123.437 120.400 -0.196 0.000 2.172 238 K HA 0.515 4.838 4.320 0.005 0.000 0.276 238 K C -1.076 175.323 176.600 -0.334 0.000 1.013 238 K CA -0.655 55.320 56.287 -0.520 0.000 0.913 238 K CB 1.584 33.738 32.500 -0.576 0.000 1.055 238 K HN 0.622 nan 8.250 nan 0.000 0.461 239 V N 6.705 126.436 119.914 -0.305 0.000 2.470 239 V HA 0.132 4.256 4.120 0.005 0.000 0.276 239 V C -2.122 173.798 176.094 -0.290 0.000 1.040 239 V CA -1.717 60.466 62.300 -0.195 0.000 1.008 239 V CB 0.598 32.394 31.823 -0.046 0.000 0.990 239 V HN 0.816 nan 8.190 nan 0.000 0.477 240 P HA 0.131 nan 4.420 nan 0.000 0.265 240 P C 0.283 177.173 177.300 -0.683 0.000 1.193 240 P CA 0.333 62.982 63.100 -0.751 0.000 0.765 240 P CB -0.062 31.017 31.700 -1.036 0.000 0.823 241 F N -1.235 118.666 119.950 -0.082 0.000 2.748 241 F HA -0.260 4.270 4.527 0.006 0.000 0.370 241 F C 0.206 175.927 175.800 -0.132 0.000 0.620 241 F CA 0.045 57.995 58.000 -0.082 0.000 1.233 241 F CB -1.714 37.254 39.000 -0.053 0.000 1.708 241 F HN 0.228 nan 8.300 nan 0.000 0.298 242 L N 1.451 122.612 121.223 -0.103 0.000 2.388 242 L HA 0.449 4.793 4.340 0.005 0.000 0.264 242 L C -2.007 174.597 176.870 -0.443 0.000 0.998 242 L CA -1.790 52.865 54.840 -0.307 0.000 0.817 242 L CB 2.347 44.225 42.059 -0.300 0.000 1.338 242 L HN -0.402 nan 8.230 nan 0.000 0.414 243 P HA 0.149 nan 4.420 nan 0.000 0.226 243 P C -0.911 176.246 177.300 -0.237 0.000 1.758 243 P CA 0.342 63.223 63.100 -0.365 0.000 0.896 243 P CB -0.563 30.980 31.700 -0.262 0.000 1.784 244 F N -0.089 119.810 119.950 -0.084 0.000 2.577 244 F HA 0.475 5.005 4.527 0.005 0.000 0.318 244 F C -0.079 175.572 175.800 -0.248 0.000 1.065 244 F CA -1.400 56.575 58.000 -0.041 0.000 0.929 244 F CB 1.924 40.903 39.000 -0.036 0.000 1.237 244 F HN -0.168 nan 8.300 nan 0.000 0.468 245 Y N 1.476 121.870 120.300 0.156 0.000 2.391 245 Y HA 0.608 5.161 4.550 0.004 0.000 0.341 245 Y C -0.391 175.457 175.900 -0.086 0.000 0.965 245 Y CA -1.143 56.910 58.100 -0.077 0.000 1.067 245 Y CB 2.145 40.415 38.460 -0.317 0.000 1.199 245 Y HN 0.386 nan 8.280 nan 0.000 0.450 246 V N -0.168 119.738 119.914 -0.013 0.000 3.007 246 V HA 0.985 5.108 4.120 0.005 0.000 0.311 246 V C -0.739 175.327 176.094 -0.046 0.000 1.120 246 V CA -0.339 61.946 62.300 -0.025 0.000 0.980 246 V CB 1.927 33.732 31.823 -0.030 0.000 1.033 246 V HN 0.802 nan 8.190 nan 0.000 0.429 247 T N 0.881 115.415 114.554 -0.034 0.000 2.653 247 T HA 0.533 4.886 4.350 0.005 0.000 0.306 247 T C -0.423 174.259 174.700 -0.029 0.000 1.426 247 T CA 0.261 62.341 62.100 -0.033 0.000 1.008 247 T CB 1.405 70.254 68.868 -0.032 0.000 1.692 247 T HN 1.689 nan 8.240 nan 0.000 0.483 248 T N 0.878 115.416 114.554 -0.027 0.000 2.870 248 T HA 0.220 4.573 4.350 0.005 0.000 0.300 248 T C 1.782 176.462 174.700 -0.033 0.000 0.989 248 T CA -0.326 61.757 62.100 -0.029 0.000 1.139 248 T CB -0.055 68.797 68.868 -0.025 0.000 0.920 248 T HN 0.699 nan 8.240 nan 0.000 0.537 249 c N 2.415 120.992 118.600 -0.039 0.000 2.401 249 c HA -0.106 4.467 4.570 0.005 0.000 0.276 249 c C 1.730 175.789 174.090 -0.051 0.000 1.233 249 c CA 1.282 57.581 56.329 -0.050 0.000 1.753 249 c CB -1.277 41.203 42.510 -0.051 0.000 2.029 249 c HN 1.061 nan 8.230 nan 0.000 0.478 250 D N 0.234 120.610 120.400 -0.039 0.000 3.168 250 D HA 0.051 4.694 4.640 0.005 0.000 0.255 250 D C -0.096 176.188 176.300 -0.027 0.000 1.314 250 D CA -0.185 53.794 54.000 -0.035 0.000 0.900 250 D CB -1.167 39.615 40.800 -0.030 0.000 1.072 250 D HN 0.250 nan 8.370 nan 0.000 0.487 251 N N 0.860 119.544 118.700 -0.027 0.000 2.431 251 N HA 0.051 4.794 4.740 0.005 0.000 0.265 251 N C 1.341 176.845 175.510 -0.010 0.000 1.184 251 N CA 0.215 53.255 53.050 -0.017 0.000 0.943 251 N CB 1.083 39.561 38.487 -0.014 0.000 1.080 251 N HN 0.394 nan 8.380 nan 0.000 0.477 252 K N 3.763 124.159 120.400 -0.007 0.000 2.103 252 K HA -0.127 4.196 4.320 0.005 0.000 0.207 252 K C 1.376 177.982 176.600 0.011 0.000 1.048 252 K CA 1.331 57.618 56.287 0.000 0.000 0.930 252 K CB -0.408 32.091 32.500 -0.001 0.000 0.716 252 K HN 0.715 nan 8.250 nan 0.000 0.444 253 E N -0.053 120.152 120.200 0.010 0.000 2.481 253 E HA 0.033 4.386 4.350 0.005 0.000 0.195 253 E C 0.035 176.665 176.600 0.051 0.000 1.047 253 E CA -0.010 56.401 56.400 0.019 0.000 0.867 253 E CB -0.056 29.640 29.700 -0.007 0.000 0.858 253 E HN 0.460 nan 8.360 nan 0.000 0.513 254 M N 2.804 122.443 119.600 0.066 0.000 2.364 254 M HA 0.135 4.618 4.480 0.005 0.000 0.342 254 M C -2.095 174.327 176.300 0.204 0.000 1.601 254 M CA -1.633 53.761 55.300 0.156 0.000 1.156 254 M CB -0.704 31.960 32.600 0.106 0.000 1.912 254 M HN -0.187 nan 8.290 nan 0.000 0.460 255 P HA 0.341 nan 4.420 nan 0.000 0.284 255 P C -0.531 176.958 177.300 0.315 0.000 1.292 255 P CA -0.485 62.767 63.100 0.254 0.000 0.800 255 P CB 0.532 32.385 31.700 0.254 0.000 1.188 256 T N 0.975 115.666 114.554 0.228 0.000 2.744 256 T HA 0.402 4.755 4.350 0.005 0.000 0.291 256 T C 0.233 175.038 174.700 0.176 0.000 0.957 256 T CA -0.369 61.876 62.100 0.242 0.000 1.002 256 T CB -0.287 68.688 68.868 0.178 0.000 0.919 256 T HN 0.136 nan 8.240 nan 0.000 0.468 257 L N 3.449 124.772 121.223 0.166 0.000 2.439 257 L HA 0.438 4.781 4.340 0.005 0.000 0.269 257 L C 0.763 177.616 176.870 -0.028 0.000 1.179 257 L CA -0.227 54.603 54.840 -0.016 0.000 0.828 257 L CB 0.322 42.329 42.059 -0.087 0.000 1.106 257 L HN 0.527 nan 8.230 nan 0.000 0.467 258 E N 1.988 122.026 120.200 -0.270 0.000 2.272 258 E HA 0.517 4.870 4.350 0.005 0.000 0.269 258 E C -1.657 174.668 176.600 -0.458 0.000 0.877 258 E CA -0.543 55.768 56.400 -0.148 0.000 0.755 258 E CB 2.377 32.065 29.700 -0.021 0.000 1.192 258 E HN 0.274 nan 8.360 nan 0.000 0.422 259 F N 2.045 122.075 119.950 0.132 0.000 2.553 259 F HA 0.384 4.914 4.527 0.006 0.000 0.335 259 F C 0.052 175.870 175.800 0.030 0.000 1.148 259 F CA -0.849 57.168 58.000 0.029 0.000 0.963 259 F CB 1.375 40.365 39.000 -0.015 0.000 1.217 259 F HN -0.005 nan 8.300 nan 0.000 0.441 260 K N 2.038 122.508 120.400 0.116 0.000 2.259 260 K HA 0.749 5.073 4.320 0.005 0.000 0.252 260 K C -0.378 176.232 176.600 0.016 0.000 0.936 260 K CA -0.772 55.538 56.287 0.039 0.000 0.810 260 K CB 2.508 35.045 32.500 0.062 0.000 1.143 260 K HN 0.665 nan 8.250 nan 0.000 0.427 261 S N 0.185 115.877 115.700 -0.013 0.000 2.801 261 S HA 0.533 5.006 4.470 0.005 0.000 0.312 261 S C 1.144 175.738 174.600 -0.010 0.000 1.112 261 S CA -0.289 57.914 58.200 0.005 0.000 0.943 261 S CB 1.271 64.496 63.200 0.043 0.000 1.269 261 S HN 0.590 nan 8.310 nan 0.000 0.558 262 A N 1.585 124.406 122.820 0.002 0.000 1.865 262 A HA -0.119 4.204 4.320 0.005 0.000 0.217 262 A C 1.684 179.263 177.584 -0.009 0.000 1.191 262 A CA 2.014 54.051 52.037 -0.001 0.000 0.623 262 A CB -1.228 17.777 19.000 0.009 0.000 0.826 262 A HN 0.836 nan 8.150 nan 0.000 0.444 263 N N -0.412 118.284 118.700 -0.006 0.000 2.282 263 N HA 0.075 4.818 4.740 0.005 0.000 0.185 263 N C -0.391 175.082 175.510 -0.062 0.000 1.099 263 N CA 0.171 53.212 53.050 -0.015 0.000 0.878 263 N CB 0.084 38.579 38.487 0.014 0.000 0.993 263 N HN 0.518 nan 8.380 nan 0.000 0.481 264 N N -0.284 118.346 118.700 -0.118 0.000 2.455 264 N HA 0.361 5.104 4.740 0.005 0.000 0.278 264 N C -1.134 174.116 175.510 -0.433 0.000 1.291 264 N CA -0.202 52.674 53.050 -0.291 0.000 0.780 264 N CB 1.958 40.208 38.487 -0.395 0.000 1.520 264 N HN -0.248 nan 8.380 nan 0.000 0.486 265 T N 1.147 115.353 114.554 -0.581 0.000 2.881 265 T HA 0.516 4.869 4.350 0.005 0.000 0.290 265 T C -1.355 172.959 174.700 -0.644 0.000 1.000 265 T CA -0.395 61.430 62.100 -0.458 0.000 0.978 265 T CB 0.632 69.389 68.868 -0.185 0.000 0.997 265 T HN 0.259 nan 8.240 nan 0.000 0.443 266 Y N 1.482 121.797 120.300 0.025 0.000 2.409 266 Y HA 0.620 5.173 4.550 0.005 0.000 0.343 266 Y C 0.891 176.969 175.900 0.297 0.000 0.973 266 Y CA -1.025 57.091 58.100 0.027 0.000 1.064 266 Y CB 1.820 40.134 38.460 -0.244 0.000 1.207 266 Y HN 0.670 nan 8.280 nan 0.000 0.452 267 T N 0.186 115.032 114.554 0.486 0.000 2.924 267 T HA 0.736 5.089 4.350 0.005 0.000 0.291 267 T C -1.478 173.502 174.700 0.468 0.000 1.045 267 T CA -0.859 61.502 62.100 0.433 0.000 1.015 267 T CB 1.909 70.935 68.868 0.264 0.000 1.103 267 T HN 0.416 nan 8.240 nan 0.000 0.496 268 L N 1.889 123.386 121.223 0.456 0.000 2.442 268 L HA 0.511 4.854 4.340 0.005 0.000 0.261 268 L C -0.615 176.540 176.870 0.475 0.000 1.000 268 L CA -0.407 54.697 54.840 0.441 0.000 0.882 268 L CB 1.179 43.576 42.059 0.563 0.000 1.207 268 L HN 0.754 nan 8.230 nan 0.000 0.443 269 E N 5.078 125.546 120.200 0.446 0.000 2.390 269 E HA 0.183 4.536 4.350 0.005 0.000 0.261 269 E C -1.687 175.079 176.600 0.276 0.000 1.076 269 E CA -1.188 55.425 56.400 0.354 0.000 0.905 269 E CB 0.245 30.102 29.700 0.262 0.000 0.984 269 E HN 0.352 nan 8.360 nan 0.000 0.427 270 P HA -0.304 nan 4.420 nan 0.000 0.220 270 P C 0.903 177.956 177.300 -0.411 0.000 1.155 270 P CA 1.605 64.449 63.100 -0.426 0.000 0.880 270 P CB 0.057 31.637 31.700 -0.200 0.000 0.790 271 E N -1.531 118.545 120.200 -0.207 0.000 2.401 271 E HA -0.199 4.155 4.350 0.005 0.000 0.199 271 E C 1.210 177.646 176.600 -0.273 0.000 1.023 271 E CA 1.230 57.474 56.400 -0.261 0.000 0.859 271 E CB -0.967 28.547 29.700 -0.309 0.000 0.780 271 E HN 0.413 nan 8.360 nan 0.000 0.523 272 Y N -0.054 120.232 120.300 -0.023 0.000 2.497 272 Y HA 0.019 4.572 4.550 0.005 0.000 0.265 272 Y C 1.114 177.105 175.900 0.152 0.000 1.111 272 Y CA 0.278 58.417 58.100 0.066 0.000 1.288 272 Y CB 0.374 38.900 38.460 0.110 0.000 1.082 272 Y HN 0.187 nan 8.280 nan 0.000 0.536 273 Y N -2.378 118.044 120.300 0.203 0.000 2.696 273 Y HA 0.634 5.187 4.550 0.005 0.000 0.260 273 Y C -0.653 175.321 175.900 0.122 0.000 1.165 273 Y CA -1.014 57.186 58.100 0.167 0.000 1.189 273 Y CB -0.285 38.282 38.460 0.178 0.000 1.180 273 Y HN -0.178 nan 8.280 nan 0.000 0.538 274 M N 1.887 121.450 119.600 -0.061 0.000 2.213 274 M HA 0.365 4.848 4.480 0.005 0.000 0.286 274 M C -1.631 174.638 176.300 -0.052 0.000 1.008 274 M CA -0.262 54.994 55.300 -0.074 0.000 0.937 274 M CB 2.202 34.684 32.600 -0.197 0.000 1.600 274 M HN 0.253 nan 8.290 nan 0.000 0.450 275 N N 3.386 122.069 118.700 -0.029 0.000 2.258 275 N HA 0.548 5.291 4.740 0.005 0.000 0.299 275 N C -2.828 172.645 175.510 -0.063 0.000 1.047 275 N CA -1.703 51.319 53.050 -0.047 0.000 0.814 275 N CB 2.245 40.707 38.487 -0.040 0.000 1.413 275 N HN 0.216 nan 8.380 nan 0.000 0.478 276 P HA 0.014 nan 4.420 nan 0.000 0.265 276 P C 1.003 178.255 177.300 -0.080 0.000 1.193 276 P CA -0.070 62.992 63.100 -0.063 0.000 0.765 276 P CB 0.385 32.054 31.700 -0.052 0.000 0.823 277 I N 1.990 122.505 120.570 -0.090 0.000 2.381 277 I HA -0.241 3.932 4.170 0.005 0.000 0.255 277 I C 1.176 177.222 176.117 -0.120 0.000 1.140 277 I CA 1.853 63.075 61.300 -0.131 0.000 1.404 277 I CB -0.688 37.242 38.000 -0.117 0.000 1.075 277 I HN 0.357 nan 8.210 nan 0.000 0.433 278 L N -1.043 120.136 121.223 -0.073 0.000 2.203 278 L HA 0.221 4.565 4.340 0.005 0.000 0.254 278 L C -0.073 176.779 176.870 -0.030 0.000 1.162 278 L CA -0.461 54.350 54.840 -0.049 0.000 1.407 278 L CB -0.754 41.284 42.059 -0.036 0.000 2.645 278 L HN 0.204 nan 8.230 nan 0.000 0.525 279 E N 3.467 123.649 120.200 -0.030 0.000 2.341 279 E HA 0.352 4.705 4.350 0.005 0.000 0.256 279 E C 1.481 178.067 176.600 -0.024 0.000 1.125 279 E CA 0.539 56.925 56.400 -0.022 0.000 0.939 279 E CB 1.208 30.894 29.700 -0.023 0.000 0.991 279 E HN 0.368 nan 8.360 nan 0.000 0.458 280 V N 2.367 122.270 119.914 -0.017 0.000 2.909 280 V HA -0.288 3.835 4.120 0.005 0.000 0.265 280 V C 1.209 177.288 176.094 -0.024 0.000 1.128 280 V CA 2.511 64.800 62.300 -0.019 0.000 1.149 280 V CB -1.429 30.387 31.823 -0.011 0.000 0.725 280 V HN 0.807 nan 8.190 nan 0.000 0.511 281 D N 0.936 121.322 120.400 -0.022 0.000 2.339 281 D HA 0.444 5.087 4.640 0.005 0.000 0.241 281 D C -0.552 175.731 176.300 -0.029 0.000 1.183 281 D CA -0.125 53.861 54.000 -0.023 0.000 0.859 281 D CB 0.171 40.960 40.800 -0.018 0.000 1.067 281 D HN 0.653 nan 8.370 nan 0.000 0.484 282 D N 2.529 122.909 120.400 -0.033 0.000 2.416 282 D HA 0.289 4.932 4.640 0.005 0.000 0.240 282 D C 0.937 177.216 176.300 -0.034 0.000 1.250 282 D CA 0.013 53.990 54.000 -0.038 0.000 0.967 282 D CB 1.343 42.116 40.800 -0.045 0.000 1.059 282 D HN 0.358 nan 8.370 nan 0.000 0.512 283 T N 0.857 115.391 114.554 -0.033 0.000 3.348 283 T HA 0.191 4.544 4.350 0.005 0.000 0.233 283 T C 0.886 175.567 174.700 -0.033 0.000 0.960 283 T CA -0.111 61.971 62.100 -0.029 0.000 1.343 283 T CB 0.099 68.952 68.868 -0.024 0.000 1.068 283 T HN 0.149 nan 8.240 nan 0.000 0.410 284 L N 1.007 122.209 121.223 -0.035 0.000 2.379 284 L HA 0.514 4.857 4.340 0.005 0.000 0.269 284 L C -0.689 176.153 176.870 -0.047 0.000 1.084 284 L CA -0.775 54.042 54.840 -0.038 0.000 0.802 284 L CB 1.128 43.165 42.059 -0.037 0.000 1.175 284 L HN 0.382 nan 8.230 nan 0.000 0.448 285 c N 2.611 121.184 118.600 -0.044 0.000 2.712 285 c HA 0.590 5.163 4.570 0.005 0.000 0.308 285 c C 0.174 174.243 174.090 -0.034 0.000 1.201 285 c CA -0.910 55.390 56.329 -0.047 0.000 1.554 285 c CB 1.894 44.377 42.510 -0.044 0.000 2.117 285 c HN 0.722 nan 8.230 nan 0.000 0.480 286 M N 2.749 122.325 119.600 -0.040 0.000 2.314 286 M HA 0.565 5.048 4.480 0.005 0.000 0.342 286 M C -1.123 175.231 176.300 0.090 0.000 1.171 286 M CA -0.199 55.107 55.300 0.009 0.000 1.098 286 M CB 0.484 33.055 32.600 -0.049 0.000 1.559 286 M HN 0.284 nan 8.290 nan 0.000 0.459 287 I N 2.049 122.723 120.570 0.172 0.000 2.331 287 I HA 0.131 4.304 4.170 0.005 0.000 0.292 287 I C 1.005 177.323 176.117 0.335 0.000 0.998 287 I CA -0.076 61.404 61.300 0.299 0.000 1.267 287 I CB 1.576 39.796 38.000 0.368 0.000 1.386 287 I HN 0.773 nan 8.210 nan 0.000 0.476 288 T N 5.061 119.823 114.554 0.347 0.000 4.508 288 T HA 0.502 4.855 4.350 0.005 0.000 0.232 288 T C -0.012 174.851 174.700 0.272 0.000 1.027 288 T CA -0.349 61.925 62.100 0.290 0.000 0.999 288 T CB -0.815 68.204 68.868 0.253 0.000 1.402 288 T HN 0.453 nan 8.240 nan 0.000 1.003 289 M N 2.349 122.128 119.600 0.297 0.000 2.378 289 M HA 0.540 5.023 4.480 0.005 0.000 0.289 289 M C -1.329 175.113 176.300 0.236 0.000 1.136 289 M CA -0.733 54.707 55.300 0.234 0.000 0.917 289 M CB 2.844 35.561 32.600 0.195 0.000 1.669 289 M HN 0.202 nan 8.290 nan 0.000 0.461 290 L N 3.693 125.007 121.223 0.151 0.000 2.431 290 L HA 0.638 4.981 4.340 0.005 0.000 0.266 290 L C -2.433 174.468 176.870 0.052 0.000 0.978 290 L CA -1.797 53.121 54.840 0.130 0.000 0.822 290 L CB 3.027 45.199 42.059 0.188 0.000 1.310 290 L HN 0.381 nan 8.230 nan 0.000 0.409 291 P HA 0.203 nan 4.420 nan 0.000 0.282 291 P C -1.148 176.160 177.300 0.012 0.000 1.274 291 P CA -0.210 62.889 63.100 -0.001 0.000 0.770 291 P CB 1.589 33.311 31.700 0.038 0.000 0.867 292 V N 3.997 123.885 119.914 -0.042 0.000 2.612 292 V HA 0.226 4.349 4.120 0.005 0.000 0.301 292 V C -0.421 175.620 176.094 -0.088 0.000 1.059 292 V CA -0.522 61.755 62.300 -0.039 0.000 0.886 292 V CB 2.228 34.034 31.823 -0.029 0.000 1.007 292 V HN 0.446 nan 8.190 nan 0.000 0.426 293 D N 4.689 125.051 120.400 -0.064 0.000 2.396 293 D HA 0.481 5.124 4.640 0.005 0.000 0.225 293 D C 0.639 176.894 176.300 -0.076 0.000 1.121 293 D CA -0.065 53.885 54.000 -0.082 0.000 0.853 293 D CB 2.400 43.167 40.800 -0.055 0.000 1.043 293 D HN 0.407 nan 8.370 nan 0.000 0.500 294 I N 1.076 121.585 120.570 -0.101 0.000 3.172 294 I HA -0.019 4.154 4.170 0.005 0.000 0.278 294 I C 0.412 176.479 176.117 -0.084 0.000 1.174 294 I CA 0.434 61.680 61.300 -0.090 0.000 1.445 294 I CB 0.379 38.314 38.000 -0.107 0.000 1.175 294 I HN 0.334 nan 8.210 nan 0.000 0.447 295 D N -2.899 117.441 120.400 -0.100 0.000 3.734 295 D HA 0.037 4.680 4.640 0.005 0.000 0.350 295 D C 0.368 176.605 176.300 -0.105 0.000 1.511 295 D CA -0.433 53.517 54.000 -0.083 0.000 0.956 295 D CB 0.377 41.137 40.800 -0.067 0.000 1.470 295 D HN -0.326 nan 8.370 nan 0.000 0.598 296 S N -1.695 113.952 115.700 -0.088 0.000 2.528 296 S HA 0.101 4.575 4.470 0.005 0.000 0.219 296 S C 0.747 175.269 174.600 -0.131 0.000 0.985 296 S CA 0.547 58.689 58.200 -0.097 0.000 0.914 296 S CB -0.543 62.621 63.200 -0.061 0.000 0.776 296 S HN 0.401 nan 8.310 nan 0.000 0.526 297 N N 0.260 118.891 118.700 -0.116 0.000 2.181 297 N HA 0.195 4.938 4.740 0.005 0.000 0.207 297 N C -0.743 174.743 175.510 -0.040 0.000 1.182 297 N CA 0.229 53.233 53.050 -0.077 0.000 0.893 297 N CB 0.940 39.400 38.487 -0.044 0.000 1.032 297 N HN 0.094 nan 8.380 nan 0.000 0.513 298 T N 0.483 114.950 114.554 -0.146 0.000 2.767 298 T HA 0.456 4.809 4.350 0.005 0.000 0.284 298 T C -0.644 173.919 174.700 -0.228 0.000 0.973 298 T CA -0.191 61.856 62.100 -0.088 0.000 0.996 298 T CB 0.711 69.518 68.868 -0.101 0.000 0.927 298 T HN -0.093 nan 8.240 nan 0.000 0.456 299 F N 1.779 121.632 119.950 -0.163 0.000 2.556 299 F HA 0.670 5.200 4.527 0.004 0.000 0.327 299 F C 0.143 175.876 175.800 -0.111 0.000 1.059 299 F CA -1.316 56.600 58.000 -0.140 0.000 0.953 299 F CB 1.497 40.403 39.000 -0.157 0.000 1.227 299 F HN 0.290 nan 8.300 nan 0.000 0.478 300 I N 2.933 123.563 120.570 0.099 0.000 2.433 300 I HA 0.308 4.481 4.170 0.005 0.000 0.292 300 I C -1.016 175.090 176.117 -0.017 0.000 1.001 300 I CA -0.634 60.681 61.300 0.024 0.000 1.119 300 I CB 1.853 39.862 38.000 0.015 0.000 1.289 300 I HN 0.315 nan 8.210 nan 0.000 0.438 301 L N 6.144 127.279 121.223 -0.146 0.000 2.282 301 L HA 0.448 4.791 4.340 0.005 0.000 0.287 301 L C 0.846 177.678 176.870 -0.063 0.000 1.075 301 L CA -0.166 54.515 54.840 -0.265 0.000 0.839 301 L CB 0.579 42.180 42.059 -0.763 0.000 1.219 301 L HN 0.764 nan 8.230 nan 0.000 0.434 302 G N 0.861 109.678 108.800 0.027 0.000 2.641 302 G HA2 0.006 3.969 3.960 0.005 0.000 0.239 302 G HA3 0.006 3.969 3.960 0.005 0.000 0.239 302 G C 0.621 175.568 174.900 0.078 0.000 1.402 302 G CA -0.209 44.917 45.100 0.044 0.000 1.046 302 G HN 0.592 nan 8.290 nan 0.000 0.565 303 D N 0.134 120.556 120.400 0.037 0.000 2.192 303 D HA -0.154 4.489 4.640 0.005 0.000 0.189 303 D C -0.053 176.301 176.300 0.089 0.000 1.007 303 D CA 2.020 56.035 54.000 0.026 0.000 0.859 303 D CB -0.789 40.012 40.800 0.002 0.000 0.936 303 D HN 0.050 nan 8.370 nan 0.000 0.447 304 P HA -0.112 nan 4.420 nan 0.000 0.215 304 P C 1.578 178.996 177.300 0.198 0.000 1.153 304 P CA 0.871 64.080 63.100 0.181 0.000 0.853 304 P CB -0.420 31.420 31.700 0.233 0.000 0.788 305 F N -0.064 119.930 119.950 0.073 0.000 2.171 305 F HA -0.104 4.426 4.527 0.005 0.000 0.300 305 F C 2.034 177.884 175.800 0.083 0.000 1.090 305 F CA 1.544 59.582 58.000 0.063 0.000 1.293 305 F CB -0.558 38.426 39.000 -0.027 0.000 1.013 305 F HN -0.245 nan 8.300 nan 0.000 0.486 306 M N -0.526 119.206 119.600 0.219 0.000 2.562 306 M HA -0.034 4.449 4.480 0.005 0.000 0.257 306 M C 1.774 178.081 176.300 0.011 0.000 1.099 306 M CA 0.452 55.829 55.300 0.128 0.000 1.099 306 M CB -0.163 32.512 32.600 0.125 0.000 1.427 306 M HN -0.060 nan 8.290 nan 0.000 0.489 307 R N 0.808 121.303 120.500 -0.008 0.000 2.115 307 R HA -0.061 4.282 4.340 0.005 0.000 0.230 307 R C 2.013 178.267 176.300 -0.076 0.000 1.111 307 R CA 1.154 57.243 56.100 -0.019 0.000 0.976 307 R CB -0.465 29.874 30.300 0.066 0.000 0.870 307 R HN 0.452 nan 8.270 nan 0.000 0.445 308 K N -0.549 119.676 120.400 -0.292 0.000 2.128 308 K HA -0.011 4.312 4.320 0.005 0.000 0.202 308 K C -0.182 176.058 176.600 -0.599 0.000 1.050 308 K CA 0.588 56.491 56.287 -0.639 0.000 0.966 308 K CB 0.283 31.954 32.500 -1.382 0.000 0.759 308 K HN -0.018 nan 8.250 nan 0.000 0.454 309 Y N 0.691 120.794 120.300 -0.329 0.000 2.335 309 Y HA 0.202 4.755 4.550 0.005 0.000 0.339 309 Y C -0.234 175.703 175.900 0.062 0.000 0.987 309 Y CA -1.301 56.713 58.100 -0.143 0.000 1.140 309 Y CB 0.749 39.036 38.460 -0.289 0.000 1.173 309 Y HN -0.013 nan 8.280 nan 0.000 0.486 310 F N 4.431 124.481 119.950 0.167 0.000 2.518 310 F HA 0.367 4.898 4.527 0.005 0.000 0.359 310 F C 0.293 176.123 175.800 0.050 0.000 1.118 310 F CA -0.071 58.028 58.000 0.166 0.000 1.287 310 F CB 0.618 39.762 39.000 0.240 0.000 1.132 310 F HN 0.505 nan 8.300 nan 0.000 0.587 311 T N 3.438 117.555 114.554 -0.728 0.000 2.900 311 T HA 0.722 5.075 4.350 0.005 0.000 0.295 311 T C -1.128 172.960 174.700 -1.020 0.000 1.044 311 T CA -0.905 60.705 62.100 -0.816 0.000 0.995 311 T CB 1.492 70.053 68.868 -0.511 0.000 1.072 311 T HN 0.487 nan 8.240 nan 0.000 0.473 312 V N 2.288 121.524 119.914 -1.131 0.000 2.604 312 V HA 0.623 4.746 4.120 0.005 0.000 0.305 312 V C -1.276 174.068 176.094 -1.249 0.000 1.043 312 V CA -0.900 60.867 62.300 -0.888 0.000 0.888 312 V CB 1.370 32.864 31.823 -0.549 0.000 0.995 312 V HN 0.906 nan 8.190 nan 0.000 0.429 313 F N 2.505 121.810 119.950 -1.075 0.000 2.434 313 F HA 0.461 4.991 4.527 0.005 0.000 0.355 313 F C -0.001 175.136 175.800 -1.105 0.000 1.115 313 F CA -0.655 56.403 58.000 -1.571 0.000 1.010 313 F CB 1.374 38.669 39.000 -2.842 0.000 1.234 313 F HN 0.415 nan 8.300 nan 0.000 0.439 314 D N 2.834 123.037 120.400 -0.329 0.000 2.441 314 D HA 0.152 4.795 4.640 0.005 0.000 0.231 314 D C 0.370 176.807 176.300 0.230 0.000 1.073 314 D CA -0.271 53.701 54.000 -0.047 0.000 0.850 314 D CB 0.730 41.523 40.800 -0.012 0.000 1.062 314 D HN 0.456 nan 8.370 nan 0.000 0.524 315 Y N 1.782 122.215 120.300 0.222 0.000 2.200 315 Y HA -0.142 4.411 4.550 0.005 0.000 0.290 315 Y C 1.959 178.002 175.900 0.238 0.000 1.137 315 Y CA 0.749 58.952 58.100 0.172 0.000 1.163 315 Y CB 0.270 38.631 38.460 -0.164 0.000 0.988 315 Y HN 0.375 nan 8.280 nan 0.000 0.518 316 D N 0.299 120.866 120.400 0.279 0.000 2.104 316 D HA -0.156 4.487 4.640 0.005 0.000 0.194 316 D C 1.634 178.014 176.300 0.134 0.000 0.994 316 D CA 1.524 55.626 54.000 0.170 0.000 0.830 316 D CB -0.242 40.613 40.800 0.091 0.000 0.959 316 D HN 0.328 nan 8.370 nan 0.000 0.452 317 K N 0.223 120.678 120.400 0.093 0.000 2.400 317 K HA 0.039 4.362 4.320 0.005 0.000 0.194 317 K C -0.136 176.521 176.600 0.095 0.000 1.033 317 K CA 0.018 56.316 56.287 0.018 0.000 1.021 317 K CB 0.352 32.761 32.500 -0.151 0.000 0.808 317 K HN 0.095 nan 8.250 nan 0.000 0.505 318 E N 0.774 121.117 120.200 0.238 0.000 2.271 318 E HA -0.169 4.184 4.350 0.005 0.000 0.223 318 E C -1.216 175.514 176.600 0.218 0.000 1.223 318 E CA 0.225 56.789 56.400 0.275 0.000 0.704 318 E CB -1.244 28.518 29.700 0.104 0.000 1.194 318 E HN 0.194 nan 8.360 nan 0.000 0.375 319 S N -1.291 114.588 115.700 0.298 0.000 2.615 319 S HA 0.584 5.057 4.470 0.005 0.000 0.269 319 S C -0.607 174.080 174.600 0.146 0.000 1.161 319 S CA -0.862 57.473 58.200 0.226 0.000 0.817 319 S CB 2.292 65.603 63.200 0.186 0.000 1.131 319 S HN 0.069 nan 8.310 nan 0.000 0.467 320 V N 1.295 121.194 119.914 -0.025 0.000 2.459 320 V HA 0.779 4.902 4.120 0.005 0.000 0.295 320 V C 0.634 176.334 176.094 -0.656 0.000 1.029 320 V CA -0.405 61.568 62.300 -0.545 0.000 0.874 320 V CB 1.432 32.831 31.823 -0.708 0.000 0.985 320 V HN 1.040 nan 8.190 nan 0.000 0.438 321 G N 2.971 111.197 108.800 -0.958 0.000 2.389 321 G HA2 0.718 4.681 3.960 0.005 0.000 0.328 321 G HA3 0.718 4.681 3.960 0.005 0.000 0.328 321 G C -1.358 172.843 174.900 -1.164 0.000 1.133 321 G CA -0.299 44.112 45.100 -1.149 0.000 0.891 321 G HN 0.411 nan 8.290 nan 0.000 0.485 322 F N 0.415 120.084 119.950 -0.468 0.000 2.540 322 F HA 0.740 5.270 4.527 0.006 0.000 0.317 322 F C 0.373 176.156 175.800 -0.027 0.000 1.104 322 F CA -0.602 57.239 58.000 -0.265 0.000 0.913 322 F CB 2.792 41.553 39.000 -0.398 0.000 1.170 322 F HN 0.726 nan 8.300 nan 0.000 0.450 323 A N 2.540 125.563 122.820 0.339 0.000 2.594 323 A HA 0.726 5.049 4.320 0.005 0.000 0.295 323 A C -1.304 176.563 177.584 0.471 0.000 1.071 323 A CA -0.744 51.534 52.037 0.401 0.000 0.685 323 A CB 1.193 20.366 19.000 0.289 0.000 1.285 323 A HN 0.561 nan 8.150 nan 0.000 0.405 324 I N 1.981 122.751 120.570 0.333 0.000 2.662 324 I HA 0.181 4.354 4.170 0.005 0.000 0.285 324 I C 1.198 177.433 176.117 0.196 0.000 1.161 324 I CA 0.455 61.822 61.300 0.112 0.000 1.415 324 I CB -0.026 38.019 38.000 0.074 0.000 1.385 324 I HN 0.741 nan 8.210 nan 0.000 0.552 325 A N 7.621 130.541 122.820 0.166 0.000 2.450 325 A HA 0.108 4.431 4.320 0.005 0.000 0.255 325 A C 0.609 178.330 177.584 0.229 0.000 1.096 325 A CA -0.448 51.767 52.037 0.297 0.000 0.778 325 A CB 0.075 19.276 19.000 0.334 0.000 1.031 325 A HN 0.722 nan 8.150 nan 0.000 0.494 326 K N 3.424 123.956 120.400 0.220 0.000 2.378 326 K HA 0.057 4.380 4.320 0.005 0.000 0.288 326 K C 0.138 176.897 176.600 0.265 0.000 1.057 326 K CA -0.087 56.283 56.287 0.138 0.000 0.971 326 K CB -0.138 32.362 32.500 0.000 0.000 0.975 326 K HN 0.931 nan 8.250 nan 0.000 0.475 327 N N 0.000 118.819 118.700 0.198 0.000 1.763 327 N HA 0.000 4.743 4.740 0.005 0.000 0.220 327 N CA 0.000 53.185 53.050 0.226 0.000 0.885 327 N CB 0.000 38.598 38.487 0.184 0.000 1.341 327 N HN 0.000 nan 8.380 nan 0.000 0.667