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 3i8u_1_X DATA FIRST_RESID 6 DATA SEQUENCE LSLTNSSLMP TLNPMIQQLA LAIAASWQSL PLKPYQLPED LGYVEGRLEG DATA SEQUENCE EKLVIENRCY QTPQFRKMHL ELAKVGKGLD ILHCVMFPEP LYGLPLFGCD DATA SEQUENCE IVAGPGGVSA AIADLSPTQS DRQLPAAYQK SLAELGQPEF EQQRELPPWG DATA SEQUENCE EIFSEYCLFI RPSNVTEEER FVQRVVDFLQ IHCHQSIVAE PLSEAQTLEH DATA SEQUENCE RQGQIHYCQQ QQKNDKTRRV LEKAFGEAWA ERYMSQVLFD VIQ 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.954 176.870 0.140 0.000 1.165 6 L CA 0.000 54.945 54.840 0.175 0.000 0.813 6 L CB 0.000 42.034 42.059 -0.042 0.000 0.961 7 S N 0.817 116.576 115.700 0.098 0.000 2.552 7 S HA 0.144 4.889 4.470 0.458 0.000 0.289 7 S C 0.982 175.628 174.600 0.076 0.000 1.304 7 S CA -0.081 58.159 58.200 0.067 0.000 1.063 7 S CB 0.547 63.779 63.200 0.053 0.000 0.848 7 S HN 0.321 nan 8.310 nan 0.000 0.499 8 L N 4.053 125.308 121.223 0.054 0.000 2.585 8 L HA 0.057 4.672 4.340 0.458 0.000 0.226 8 L C 2.519 179.416 176.870 0.044 0.000 1.113 8 L CA 0.588 55.461 54.840 0.054 0.000 0.876 8 L CB -0.574 41.507 42.059 0.037 0.000 1.072 8 L HN 0.859 nan 8.230 nan 0.000 0.468 9 T N -3.675 110.901 114.554 0.037 0.000 2.881 9 T HA -0.172 4.453 4.350 0.458 0.000 0.270 9 T C 1.244 175.963 174.700 0.032 0.000 1.068 9 T CA 1.470 63.587 62.100 0.030 0.000 1.131 9 T CB -0.437 68.445 68.868 0.024 0.000 0.871 9 T HN 0.386 nan 8.240 nan 0.000 0.479 10 N N 1.038 119.762 118.700 0.039 0.000 2.268 10 N HA 0.204 5.219 4.740 0.458 0.000 0.204 10 N C -0.001 175.532 175.510 0.039 0.000 1.124 10 N CA -0.250 52.821 53.050 0.035 0.000 0.838 10 N CB 0.415 38.923 38.487 0.035 0.000 0.994 10 N HN 0.270 nan 8.380 nan 0.000 0.489 11 S N -0.234 115.498 115.700 0.052 0.000 2.533 11 S HA 0.117 4.862 4.470 0.458 0.000 0.282 11 S C 1.190 175.822 174.600 0.052 0.000 1.304 11 S CA -0.443 57.796 58.200 0.066 0.000 1.063 11 S CB 0.810 64.056 63.200 0.078 0.000 0.881 11 S HN 0.121 nan 8.310 nan 0.000 0.493 12 S N 4.486 120.216 115.700 0.050 0.000 2.436 12 S HA 0.086 4.831 4.470 0.458 0.000 0.228 12 S C 1.662 176.304 174.600 0.069 0.000 1.014 12 S CA 0.459 58.681 58.200 0.038 0.000 0.950 12 S CB -0.235 62.961 63.200 -0.007 0.000 0.784 12 S HN 0.736 nan 8.310 nan 0.000 0.504 13 L N 0.386 121.672 121.223 0.105 0.000 2.131 13 L HA 0.000 4.615 4.340 0.458 0.000 0.206 13 L C 2.438 179.349 176.870 0.069 0.000 1.087 13 L CA 0.773 55.673 54.840 0.101 0.000 0.767 13 L CB -0.428 41.706 42.059 0.126 0.000 0.917 13 L HN 0.342 nan 8.230 nan 0.000 0.441 14 M N 1.170 120.808 119.600 0.064 0.000 2.088 14 M HA -0.171 4.584 4.480 0.458 0.000 0.256 14 M C -0.801 175.521 176.300 0.036 0.000 1.071 14 M CA 2.379 57.708 55.300 0.048 0.000 1.097 14 M CB -1.278 31.348 32.600 0.044 0.000 1.315 14 M HN -0.069 nan 8.290 nan 0.000 0.406 15 P HA -0.063 nan 4.420 nan 0.000 0.225 15 P C 0.998 178.312 177.300 0.024 0.000 1.148 15 P CA 1.883 64.998 63.100 0.025 0.000 0.779 15 P CB -0.557 31.157 31.700 0.023 0.000 0.780 16 T N -5.010 109.561 114.554 0.029 0.000 3.069 16 T HA 0.221 4.846 4.350 0.458 0.000 0.252 16 T C 0.514 175.230 174.700 0.025 0.000 1.053 16 T CA -0.136 61.980 62.100 0.026 0.000 0.964 16 T CB -0.562 68.325 68.868 0.031 0.000 1.005 16 T HN -0.090 nan 8.240 nan 0.000 0.532 17 L N 2.002 123.241 121.223 0.027 0.000 2.399 17 L HA 0.418 5.033 4.340 0.458 0.000 0.266 17 L C 0.662 177.541 176.870 0.016 0.000 1.114 17 L CA -1.075 53.779 54.840 0.024 0.000 0.804 17 L CB 0.415 42.492 42.059 0.031 0.000 1.146 17 L HN 0.179 nan 8.230 nan 0.000 0.451 18 N N 1.908 120.614 118.700 0.011 0.000 2.292 18 N HA -0.073 4.942 4.740 0.458 0.000 0.258 18 N C -1.849 173.664 175.510 0.006 0.000 1.261 18 N CA -0.607 52.446 53.050 0.004 0.000 0.845 18 N CB 0.776 39.261 38.487 -0.004 0.000 1.064 18 N HN 0.287 nan 8.380 nan 0.000 0.471 19 P HA -0.225 nan 4.420 nan 0.000 0.216 19 P C 1.324 178.630 177.300 0.009 0.000 1.150 19 P CA 1.335 64.439 63.100 0.007 0.000 0.843 19 P CB 0.055 31.759 31.700 0.007 0.000 0.787 20 M N -1.403 118.199 119.600 0.004 0.000 2.132 20 M HA -0.133 4.622 4.480 0.458 0.000 0.263 20 M C 1.905 178.215 176.300 0.016 0.000 1.065 20 M CA 1.812 57.118 55.300 0.009 0.000 1.122 20 M CB -0.470 32.120 32.600 -0.017 0.000 1.365 20 M HN -0.161 nan 8.290 nan 0.000 0.411 21 I N 0.058 120.632 120.570 0.007 0.000 2.226 21 I HA -0.345 4.101 4.170 0.458 0.000 0.245 21 I C 2.352 178.481 176.117 0.019 0.000 1.100 21 I CA 1.442 62.751 61.300 0.016 0.000 1.374 21 I CB -0.462 37.547 38.000 0.015 0.000 1.057 21 I HN 0.433 nan 8.210 nan 0.000 0.413 22 Q N 0.136 119.945 119.800 0.016 0.000 2.061 22 Q HA -0.256 4.359 4.340 0.458 0.000 0.204 22 Q C 2.301 178.305 176.000 0.008 0.000 0.984 22 Q CA 1.352 57.163 55.803 0.013 0.000 0.846 22 Q CB -0.152 28.594 28.738 0.013 0.000 0.902 22 Q HN 0.504 nan 8.270 nan 0.000 0.421 23 Q N 0.188 119.995 119.800 0.012 0.000 2.119 23 Q HA -0.133 4.482 4.340 0.458 0.000 0.201 23 Q C 2.169 178.172 176.000 0.005 0.000 0.972 23 Q CA 0.840 56.648 55.803 0.009 0.000 0.847 23 Q CB -0.273 28.476 28.738 0.020 0.000 0.903 23 Q HN 0.272 nan 8.270 nan 0.000 0.433 24 L N 0.733 121.969 121.223 0.023 0.000 2.056 24 L HA -0.062 4.553 4.340 0.458 0.000 0.207 24 L C 2.169 179.023 176.870 -0.027 0.000 1.078 24 L CA 1.965 56.819 54.840 0.024 0.000 0.749 24 L CB -1.004 41.103 42.059 0.079 0.000 0.901 24 L HN 0.123 nan 8.230 nan 0.000 0.433 25 A N -0.848 121.957 122.820 -0.024 0.000 1.908 25 A HA -0.228 4.367 4.320 0.458 0.000 0.218 25 A C 2.275 179.805 177.584 -0.091 0.000 1.181 25 A CA 2.010 54.013 52.037 -0.056 0.000 0.627 25 A CB -0.971 18.020 19.000 -0.015 0.000 0.818 25 A HN 0.452 nan 8.150 nan 0.000 0.445 26 L N -0.500 120.688 121.223 -0.058 0.000 2.093 26 L HA -0.033 4.582 4.340 0.458 0.000 0.208 26 L C 2.713 179.526 176.870 -0.095 0.000 1.085 26 L CA 1.941 56.743 54.840 -0.062 0.000 0.755 26 L CB -0.530 41.510 42.059 -0.033 0.000 0.904 26 L HN 0.345 nan 8.230 nan 0.000 0.435 27 A N -0.359 122.404 122.820 -0.095 0.000 1.902 27 A HA -0.177 4.418 4.320 0.458 0.000 0.217 27 A C 2.239 179.697 177.584 -0.210 0.000 1.181 27 A CA 2.082 54.050 52.037 -0.116 0.000 0.623 27 A CB -0.816 18.137 19.000 -0.080 0.000 0.818 27 A HN 0.489 nan 8.150 nan 0.000 0.443 28 I N -0.376 120.018 120.570 -0.293 0.000 2.202 28 I HA -0.231 4.214 4.170 0.458 0.000 0.242 28 I C 2.979 178.647 176.117 -0.748 0.000 1.091 28 I CA 0.968 61.921 61.300 -0.579 0.000 1.368 28 I CB -0.337 37.299 38.000 -0.608 0.000 1.058 28 I HN 0.338 nan 8.210 nan 0.000 0.410 29 A N 0.785 123.324 122.820 -0.469 0.000 1.908 29 A HA -0.221 4.374 4.320 0.458 0.000 0.218 29 A C 2.508 179.992 177.584 -0.166 0.000 1.181 29 A CA 2.037 53.904 52.037 -0.285 0.000 0.627 29 A CB -0.868 18.052 19.000 -0.133 0.000 0.818 29 A HN 0.450 nan 8.150 nan 0.000 0.445 30 A N 0.108 122.840 122.820 -0.146 0.000 1.969 30 A HA -0.054 4.541 4.320 0.458 0.000 0.218 30 A C 2.501 180.054 177.584 -0.052 0.000 1.169 30 A CA 2.190 54.182 52.037 -0.076 0.000 0.635 30 A CB -0.873 18.088 19.000 -0.065 0.000 0.810 30 A HN 1.020 nan 8.150 nan 0.000 0.445 31 S N -1.664 113.975 115.700 -0.102 0.000 2.383 31 S HA -0.154 4.591 4.470 0.458 0.000 0.227 31 S C 1.649 176.352 174.600 0.172 0.000 1.026 31 S CA 1.198 59.392 58.200 -0.011 0.000 0.981 31 S CB -0.542 62.612 63.200 -0.076 0.000 0.818 31 S HN 0.664 nan 8.310 nan 0.000 0.472 32 W N 2.049 123.295 121.300 -0.090 0.000 2.737 32 W HA 0.353 5.286 4.660 0.455 0.000 0.262 32 W C 2.605 179.054 176.519 -0.117 0.000 1.282 32 W CA -0.334 56.949 57.345 -0.104 0.000 1.386 32 W CB -1.107 28.273 29.460 -0.134 0.000 1.099 32 W HN 0.442 nan 8.180 nan 0.000 0.621 33 Q N 1.173 121.038 119.800 0.107 0.000 2.152 33 Q HA -0.187 4.428 4.340 0.458 0.000 0.206 33 Q C 1.634 177.641 176.000 0.012 0.000 0.985 33 Q CA 2.427 58.245 55.803 0.025 0.000 0.863 33 Q CB -0.308 28.434 28.738 0.006 0.000 0.904 33 Q HN 0.315 nan 8.270 nan 0.000 0.422 34 S N -1.052 114.664 115.700 0.026 0.000 2.554 34 S HA 0.298 5.043 4.470 0.458 0.000 0.226 34 S C 0.880 175.488 174.600 0.013 0.000 0.980 34 S CA -0.558 57.651 58.200 0.014 0.000 0.939 34 S CB -0.011 63.197 63.200 0.014 0.000 0.832 34 S HN 0.201 nan 8.310 nan 0.000 0.486 35 L N 2.143 123.378 121.223 0.020 0.000 2.476 35 L HA 0.344 4.960 4.340 0.458 0.000 0.255 35 L C -1.850 175.016 176.870 -0.008 0.000 1.218 35 L CA -2.011 52.835 54.840 0.010 0.000 0.819 35 L CB -0.013 42.059 42.059 0.022 0.000 1.119 35 L HN 0.066 nan 8.230 nan 0.000 0.485 36 P HA 0.169 nan 4.420 nan 0.000 0.237 36 P C -0.653 176.647 177.300 -0.001 0.000 1.788 36 P CA 0.022 63.114 63.100 -0.013 0.000 1.061 36 P CB -0.224 31.459 31.700 -0.028 0.000 1.967 37 L N 2.815 124.038 121.223 0.001 0.000 2.397 37 L HA 0.321 4.936 4.340 0.458 0.000 0.271 37 L C 1.225 178.141 176.870 0.077 0.000 1.148 37 L CA -0.051 54.805 54.840 0.027 0.000 0.825 37 L CB 0.350 42.384 42.059 -0.042 0.000 1.117 37 L HN 0.252 nan 8.230 nan 0.000 0.456 38 K N 2.205 122.684 120.400 0.132 0.000 2.443 38 K HA 0.676 5.271 4.320 0.458 0.000 0.251 38 K C -2.960 173.774 176.600 0.223 0.000 0.972 38 K CA -2.196 54.176 56.287 0.143 0.000 0.833 38 K CB 1.893 34.442 32.500 0.082 0.000 1.317 38 K HN 0.085 nan 8.250 nan 0.000 0.441 39 P HA -0.018 nan 4.420 nan 0.000 0.269 39 P C -1.557 175.793 177.300 0.083 0.000 1.209 39 P CA 0.006 63.184 63.100 0.130 0.000 0.776 39 P CB 0.112 31.853 31.700 0.069 0.000 0.876 40 Y N 1.587 121.828 120.300 -0.098 0.000 2.328 40 Y HA 0.283 5.106 4.550 0.455 0.000 0.333 40 Y C 0.305 176.119 175.900 -0.143 0.000 0.958 40 Y CA -0.769 57.266 58.100 -0.108 0.000 1.167 40 Y CB 1.441 39.828 38.460 -0.122 0.000 1.151 40 Y HN 0.287 nan 8.280 nan 0.000 0.470 41 Q N 6.624 126.244 119.800 -0.301 0.000 2.307 41 Q HA 0.330 4.945 4.340 0.458 0.000 0.259 41 Q C -1.031 174.873 176.000 -0.160 0.000 0.998 41 Q CA -0.303 55.387 55.803 -0.189 0.000 0.923 41 Q CB 0.563 29.180 28.738 -0.202 0.000 1.196 41 Q HN 0.799 nan 8.270 nan 0.000 0.416 42 L N 5.637 126.835 121.223 -0.041 0.000 2.466 42 L HA 0.331 4.947 4.340 0.458 0.000 0.257 42 L C -1.920 174.894 176.870 -0.093 0.000 1.189 42 L CA -2.159 52.649 54.840 -0.052 0.000 0.813 42 L CB 0.186 42.173 42.059 -0.120 0.000 1.118 42 L HN 0.576 nan 8.230 nan 0.000 0.471 43 P HA -0.049 nan 4.420 nan 0.000 0.264 43 P C -0.371 176.878 177.300 -0.086 0.000 1.183 43 P CA 0.382 63.414 63.100 -0.113 0.000 0.763 43 P CB 0.246 31.856 31.700 -0.150 0.000 0.807 44 E N 1.277 121.437 120.200 -0.066 0.000 2.722 44 E HA -0.312 4.313 4.350 0.458 0.000 0.265 44 E C -0.424 176.164 176.600 -0.020 0.000 1.081 44 E CA 0.790 57.169 56.400 -0.036 0.000 0.781 44 E CB -2.031 27.655 29.700 -0.023 0.000 1.372 44 E HN 0.647 nan 8.360 nan 0.000 0.423 45 D N -1.045 119.334 120.400 -0.035 0.000 2.737 45 D HA -0.208 4.707 4.640 0.458 0.000 0.233 45 D C -0.125 176.180 176.300 0.009 0.000 1.155 45 D CA 0.937 54.925 54.000 -0.020 0.000 0.667 45 D CB -0.516 40.278 40.800 -0.010 0.000 1.060 45 D HN 0.261 nan 8.370 nan 0.000 0.427 46 L N -0.128 121.099 121.223 0.006 0.000 2.525 46 L HA 0.425 5.040 4.340 0.458 0.000 0.278 46 L C 1.307 178.220 176.870 0.073 0.000 1.218 46 L CA 1.488 56.357 54.840 0.048 0.000 0.878 46 L CB 0.833 42.916 42.059 0.041 0.000 1.127 46 L HN 0.127 nan 8.230 nan 0.000 0.492 47 G N 3.287 112.161 108.800 0.122 0.000 2.543 47 G HA2 0.038 4.273 3.960 0.458 0.000 0.202 47 G HA3 0.038 4.273 3.960 0.458 0.000 0.202 47 G C -0.896 174.138 174.900 0.223 0.000 1.897 47 G CA -0.128 45.068 45.100 0.160 0.000 0.726 47 G HN 0.510 nan 8.290 nan 0.000 0.804 48 Y N 0.328 120.695 120.300 0.111 0.000 2.309 48 Y HA 0.589 5.424 4.550 0.475 0.000 0.327 48 Y C -0.305 175.679 175.900 0.140 0.000 1.172 48 Y CA -0.470 57.702 58.100 0.120 0.000 1.280 48 Y CB 1.513 40.030 38.460 0.095 0.000 1.234 48 Y HN 0.271 nan 8.280 nan 0.000 0.512 49 V N 6.012 125.707 119.914 -0.365 0.000 3.012 49 V HA 0.483 4.878 4.120 0.458 0.000 0.307 49 V C -1.656 174.274 176.094 -0.273 0.000 1.166 49 V CA -0.517 61.701 62.300 -0.138 0.000 0.974 49 V CB 2.122 34.005 31.823 0.099 0.000 1.040 49 V HN 0.913 nan 8.190 nan 0.000 0.428 50 E N 2.948 123.133 120.200 -0.026 0.000 2.340 50 E HA 0.803 5.428 4.350 0.458 0.000 0.273 50 E C -0.827 175.714 176.600 -0.100 0.000 0.891 50 E CA -0.309 56.057 56.400 -0.056 0.000 0.757 50 E CB 2.394 32.069 29.700 -0.042 0.000 1.231 50 E HN 1.119 nan 8.360 nan 0.000 0.439 51 G N 2.366 110.829 108.800 -0.561 0.000 2.720 51 G HA2 0.535 4.770 3.960 0.458 0.000 0.295 51 G HA3 0.535 4.770 3.960 0.458 0.000 0.295 51 G C -1.691 172.698 174.900 -0.851 0.000 1.437 51 G CA -0.640 43.786 45.100 -1.124 0.000 0.886 51 G HN 0.413 nan 8.290 nan 0.000 0.509 52 R N 1.342 121.476 120.500 -0.610 0.000 2.668 52 R HA 0.649 5.264 4.340 0.458 0.000 0.272 52 R C -0.742 175.361 176.300 -0.327 0.000 1.019 52 R CA -0.714 55.140 56.100 -0.410 0.000 0.894 52 R CB 1.781 31.930 30.300 -0.252 0.000 1.228 52 R HN 0.475 nan 8.270 nan 0.000 0.460 53 L N 0.950 122.020 121.223 -0.255 0.000 3.073 53 L HA 0.349 4.964 4.340 0.458 0.000 0.194 53 L C 1.069 177.867 176.870 -0.120 0.000 1.355 53 L CA -0.537 54.202 54.840 -0.169 0.000 2.306 53 L CB -0.076 41.895 42.059 -0.146 0.000 2.239 53 L HN 0.567 nan 8.230 nan 0.000 0.978 54 E N 0.268 120.410 120.200 -0.097 0.000 2.472 54 E HA 0.180 4.805 4.350 0.458 0.000 0.196 54 E C 0.551 177.109 176.600 -0.069 0.000 1.033 54 E CA 0.418 56.775 56.400 -0.071 0.000 0.886 54 E CB 0.979 30.647 29.700 -0.052 0.000 0.944 54 E HN 0.577 nan 8.360 nan 0.000 0.492 55 G N 0.434 109.183 108.800 -0.086 0.000 3.392 55 G HA2 0.189 4.424 3.960 0.458 0.000 0.185 55 G HA3 0.189 4.424 3.960 0.458 0.000 0.185 55 G C -0.092 174.755 174.900 -0.088 0.000 1.206 55 G CA -0.406 44.650 45.100 -0.075 0.000 0.776 55 G HN -0.130 nan 8.290 nan 0.000 0.697 56 E N 1.102 121.249 120.200 -0.088 0.000 2.349 56 E HA 0.242 4.867 4.350 0.458 0.000 0.262 56 E C -0.050 176.469 176.600 -0.135 0.000 1.088 56 E CA -0.299 56.047 56.400 -0.090 0.000 0.899 56 E CB 1.423 31.082 29.700 -0.069 0.000 1.044 56 E HN 0.563 nan 8.360 nan 0.000 0.420 57 K N 0.990 121.313 120.400 -0.129 0.000 2.218 57 K HA 0.366 4.961 4.320 0.458 0.000 0.276 57 K C -0.440 176.063 176.600 -0.160 0.000 1.022 57 K CA -0.670 55.512 56.287 -0.176 0.000 0.946 57 K CB 0.763 33.184 32.500 -0.131 0.000 1.000 57 K HN 0.181 nan 8.250 nan 0.000 0.468 58 L N 3.998 125.084 121.223 -0.229 0.000 2.282 58 L HA 0.404 5.020 4.340 0.458 0.000 0.288 58 L C -1.224 175.571 176.870 -0.126 0.000 1.033 58 L CA -0.573 54.177 54.840 -0.150 0.000 0.807 58 L CB 1.702 43.679 42.059 -0.136 0.000 1.209 58 L HN 0.627 nan 8.230 nan 0.000 0.423 59 V N 7.101 126.967 119.914 -0.080 0.000 2.495 59 V HA 0.662 5.057 4.120 0.458 0.000 0.298 59 V C -0.658 175.368 176.094 -0.113 0.000 1.031 59 V CA -0.373 61.849 62.300 -0.131 0.000 0.871 59 V CB 1.668 33.470 31.823 -0.035 0.000 0.988 59 V HN 0.746 nan 8.190 nan 0.000 0.432 60 I N 5.552 125.991 120.570 -0.219 0.000 2.533 60 I HA 0.554 5.000 4.170 0.458 0.000 0.290 60 I C -0.498 175.577 176.117 -0.071 0.000 1.056 60 I CA -0.518 60.739 61.300 -0.072 0.000 1.057 60 I CB 2.305 40.311 38.000 0.010 0.000 1.240 60 I HN 0.570 nan 8.210 nan 0.000 0.423 61 E N 5.227 125.486 120.200 0.099 0.000 2.187 61 E HA 0.417 5.042 4.350 0.458 0.000 0.268 61 E C -1.132 175.589 176.600 0.202 0.000 0.896 61 E CA -0.845 55.678 56.400 0.205 0.000 0.766 61 E CB 1.910 31.760 29.700 0.249 0.000 1.142 61 E HN 0.435 nan 8.360 nan 0.000 0.408 62 N N 2.649 121.483 118.700 0.223 0.000 2.321 62 N HA 0.411 5.426 4.740 0.458 0.000 0.299 62 N C -0.871 174.768 175.510 0.215 0.000 1.048 62 N CA -0.495 52.711 53.050 0.260 0.000 0.836 62 N CB 1.763 40.408 38.487 0.263 0.000 1.269 62 N HN 0.267 nan 8.380 nan 0.000 0.486 63 R N 0.633 121.286 120.500 0.255 0.000 2.621 63 R HA 0.613 5.228 4.340 0.458 0.000 0.292 63 R C -1.254 175.076 176.300 0.050 0.000 0.969 63 R CA -0.596 55.591 56.100 0.145 0.000 0.887 63 R CB 2.000 32.491 30.300 0.318 0.000 1.180 63 R HN 0.455 nan 8.270 nan 0.000 0.450 64 C N 3.629 122.657 119.300 -0.454 0.000 2.752 64 C HA 0.635 5.370 4.460 0.458 0.000 0.360 64 C C -1.513 173.036 174.990 -0.735 0.000 1.081 64 C CA -0.631 58.148 59.018 -0.397 0.000 1.272 64 C CB 0.426 28.016 27.740 -0.250 0.000 1.754 64 C HN 0.880 nan 8.230 nan 0.000 0.483 65 Y N 2.721 123.050 120.300 0.048 0.000 2.698 65 Y HA 0.753 5.581 4.550 0.462 0.000 0.332 65 Y C -0.160 175.747 175.900 0.011 0.000 1.119 65 Y CA -0.755 57.366 58.100 0.036 0.000 1.109 65 Y CB 1.182 39.625 38.460 -0.028 0.000 1.308 65 Y HN 0.696 nan 8.280 nan 0.000 0.499 66 Q N -0.310 119.621 119.800 0.219 0.000 2.418 66 Q HA 0.740 5.355 4.340 0.458 0.000 0.282 66 Q C -1.462 174.603 176.000 0.109 0.000 1.044 66 Q CA -1.079 54.819 55.803 0.160 0.000 0.813 66 Q CB 2.822 31.702 28.738 0.237 0.000 1.428 66 Q HN 0.750 nan 8.270 nan 0.000 0.402 67 T N -3.100 111.503 114.554 0.083 0.000 2.864 67 T HA 0.535 5.160 4.350 0.458 0.000 0.289 67 T C -2.283 172.396 174.700 -0.036 0.000 1.082 67 T CA -1.874 60.234 62.100 0.014 0.000 1.009 67 T CB 1.488 70.353 68.868 -0.006 0.000 1.234 67 T HN 0.343 nan 8.240 nan 0.000 0.526 68 P HA -0.005 nan 4.420 nan 0.000 0.219 68 P C 1.096 178.286 177.300 -0.184 0.000 1.146 68 P CA 1.040 64.087 63.100 -0.087 0.000 0.808 68 P CB 0.070 31.709 31.700 -0.103 0.000 0.779 69 Q N -2.091 117.424 119.800 -0.475 0.000 2.376 69 Q HA 0.168 4.783 4.340 0.458 0.000 0.206 69 Q C 0.036 175.640 176.000 -0.661 0.000 0.921 69 Q CA 0.547 55.883 55.803 -0.777 0.000 0.911 69 Q CB -0.016 27.965 28.738 -1.262 0.000 1.032 69 Q HN 0.276 nan 8.270 nan 0.000 0.510 70 F N -0.138 119.772 119.950 -0.067 0.000 2.434 70 F HA 0.398 5.201 4.527 0.459 0.000 0.355 70 F C 1.125 176.934 175.800 0.015 0.000 1.115 70 F CA -1.024 56.959 58.000 -0.028 0.000 1.010 70 F CB 1.116 40.053 39.000 -0.105 0.000 1.234 70 F HN -0.144 nan 8.300 nan 0.000 0.439 71 R N 2.534 123.166 120.500 0.221 0.000 2.105 71 R HA -0.082 4.533 4.340 0.458 0.000 0.239 71 R C 0.027 176.399 176.300 0.121 0.000 1.135 71 R CA 1.550 57.755 56.100 0.175 0.000 0.967 71 R CB 0.213 30.609 30.300 0.161 0.000 0.861 71 R HN 0.640 nan 8.270 nan 0.000 0.442 72 K N -0.017 120.418 120.400 0.057 0.000 2.571 72 K HA 0.204 4.799 4.320 0.458 0.000 0.252 72 K C -1.751 174.849 176.600 -0.001 0.000 0.956 72 K CA -0.401 55.744 56.287 -0.236 0.000 0.822 72 K CB 1.384 33.527 32.500 -0.594 0.000 1.286 72 K HN -0.010 nan 8.250 nan 0.000 0.439 73 M N 4.585 124.110 119.600 -0.125 0.000 2.018 73 M HA 0.249 5.004 4.480 0.458 0.000 0.311 73 M C -1.041 175.301 176.300 0.070 0.000 0.928 73 M CA -0.585 54.580 55.300 -0.225 0.000 0.911 73 M CB 1.543 33.637 32.600 -0.844 0.000 1.447 73 M HN 0.504 nan 8.290 nan 0.000 0.407 74 H N 3.367 122.574 119.070 0.229 0.000 2.539 74 H HA 0.596 5.425 4.556 0.454 0.000 0.332 74 H C -1.909 173.686 175.328 0.446 0.000 1.031 74 H CA -0.982 55.236 56.048 0.284 0.000 1.206 74 H CB 1.612 31.501 29.762 0.211 0.000 1.446 74 H HN 0.602 nan 8.280 nan 0.000 0.496 75 L N 5.209 126.747 121.223 0.524 0.000 2.325 75 L HA 0.360 4.975 4.340 0.458 0.000 0.281 75 L C -0.896 176.079 176.870 0.174 0.000 1.004 75 L CA -0.289 54.714 54.840 0.271 0.000 0.823 75 L CB 1.638 43.831 42.059 0.222 0.000 1.236 75 L HN 0.741 nan 8.230 nan 0.000 0.415 76 E N 4.780 125.028 120.200 0.080 0.000 2.210 76 E HA 0.623 5.248 4.350 0.458 0.000 0.266 76 E C -1.769 174.899 176.600 0.112 0.000 0.883 76 E CA -0.634 55.820 56.400 0.089 0.000 0.761 76 E CB 1.390 31.086 29.700 -0.007 0.000 1.156 76 E HN 0.701 nan 8.360 nan 0.000 0.412 77 L N 2.913 124.205 121.223 0.115 0.000 2.346 77 L HA 0.873 5.488 4.340 0.458 0.000 0.276 77 L C -0.588 176.336 176.870 0.090 0.000 1.006 77 L CA -0.852 54.047 54.840 0.098 0.000 0.817 77 L CB 1.902 44.020 42.059 0.098 0.000 1.272 77 L HN 0.635 nan 8.230 nan 0.000 0.421 78 A N 3.069 125.932 122.820 0.073 0.000 2.539 78 A HA 0.848 5.443 4.320 0.458 0.000 0.296 78 A C -1.302 176.308 177.584 0.042 0.000 1.073 78 A CA -0.709 51.359 52.037 0.053 0.000 0.700 78 A CB 2.062 21.093 19.000 0.052 0.000 1.296 78 A HN 0.677 nan 8.150 nan 0.000 0.405 79 K N 0.728 121.144 120.400 0.027 0.000 2.482 79 K HA 0.563 5.158 4.320 0.458 0.000 0.251 79 K C -1.596 175.003 176.600 -0.002 0.000 0.936 79 K CA -0.621 55.678 56.287 0.019 0.000 0.791 79 K CB 2.602 35.118 32.500 0.028 0.000 1.213 79 K HN 0.402 nan 8.250 nan 0.000 0.428 80 V N 3.180 123.090 119.914 -0.007 0.000 2.350 80 V HA 0.422 4.817 4.120 0.458 0.000 0.276 80 V C 0.914 176.993 176.094 -0.024 0.000 1.028 80 V CA 0.190 62.474 62.300 -0.026 0.000 0.860 80 V CB 0.334 32.142 31.823 -0.024 0.000 0.990 80 V HN 1.094 nan 8.190 nan 0.000 0.453 81 G N 5.589 114.369 108.800 -0.035 0.000 2.582 81 G HA2 -0.284 3.951 3.960 0.458 0.000 0.288 81 G HA3 -0.284 3.951 3.960 0.458 0.000 0.288 81 G C 0.868 175.761 174.900 -0.012 0.000 1.247 81 G CA 0.702 45.785 45.100 -0.027 0.000 0.972 81 G HN 0.586 nan 8.290 nan 0.000 0.557 82 K N 0.722 121.117 120.400 -0.009 0.000 2.211 82 K HA 0.102 4.698 4.320 0.458 0.000 0.201 82 K C 2.522 179.122 176.600 0.001 0.000 1.052 82 K CA 1.177 57.463 56.287 -0.002 0.000 0.973 82 K CB 0.003 32.501 32.500 -0.003 0.000 0.766 82 K HN 0.576 nan 8.250 nan 0.000 0.466 83 G N 0.336 109.135 108.800 -0.002 0.000 2.781 83 G HA2 0.051 4.286 3.960 0.458 0.000 0.208 83 G HA3 0.051 4.286 3.960 0.458 0.000 0.208 83 G C -0.061 174.840 174.900 0.001 0.000 1.099 83 G CA -0.224 44.876 45.100 -0.001 0.000 0.776 83 G HN 0.032 nan 8.290 nan 0.000 0.532 84 L N 2.329 123.553 121.223 0.002 0.000 2.265 84 L HA 0.567 5.182 4.340 0.458 0.000 0.289 84 L C -1.605 175.272 176.870 0.012 0.000 1.033 84 L CA -0.855 53.989 54.840 0.006 0.000 0.814 84 L CB 1.420 43.482 42.059 0.005 0.000 1.203 84 L HN -0.143 nan 8.230 nan 0.000 0.423 85 D N 5.769 126.178 120.400 0.014 0.000 2.350 85 D HA 0.620 5.536 4.640 0.458 0.000 0.245 85 D C -0.625 175.691 176.300 0.027 0.000 1.036 85 D CA 0.144 54.157 54.000 0.022 0.000 0.848 85 D CB 2.273 43.084 40.800 0.018 0.000 1.307 85 D HN 0.366 nan 8.370 nan 0.000 0.469 86 I N 1.195 121.789 120.570 0.041 0.000 2.619 86 I HA 0.355 4.801 4.170 0.458 0.000 0.292 86 I C -1.071 175.086 176.117 0.067 0.000 1.100 86 I CA -0.867 60.466 61.300 0.055 0.000 1.043 86 I CB 2.704 40.745 38.000 0.068 0.000 1.239 86 I HN 0.051 nan 8.210 nan 0.000 0.420 87 L N 5.644 126.909 121.223 0.070 0.000 2.362 87 L HA 0.585 5.201 4.340 0.458 0.000 0.275 87 L C -1.262 175.678 176.870 0.116 0.000 0.998 87 L CA -0.377 54.513 54.840 0.083 0.000 0.820 87 L CB 1.474 43.567 42.059 0.056 0.000 1.270 87 L HN 0.691 nan 8.230 nan 0.000 0.415 88 H N 4.432 123.513 119.070 0.018 0.000 2.529 88 H HA 0.597 5.432 4.556 0.465 0.000 0.348 88 H C -1.577 173.746 175.328 -0.009 0.000 1.079 88 H CA -0.496 55.555 56.048 0.004 0.000 1.198 88 H CB 1.717 31.460 29.762 -0.032 0.000 1.521 88 H HN 0.786 nan 8.280 nan 0.000 0.514 89 C N 6.121 125.147 119.300 -0.455 0.000 2.608 89 C HA 0.727 5.462 4.460 0.458 0.000 0.325 89 C C -1.652 173.171 174.990 -0.279 0.000 1.147 89 C CA -0.300 58.593 59.018 -0.208 0.000 1.359 89 C CB 0.142 27.949 27.740 0.111 0.000 1.912 89 C HN 0.710 nan 8.230 nan 0.000 0.466 90 V N 6.845 126.690 119.914 -0.115 0.000 2.709 90 V HA 0.540 4.935 4.120 0.458 0.000 0.308 90 V C -0.316 175.786 176.094 0.013 0.000 1.062 90 V CA -0.428 61.780 62.300 -0.153 0.000 0.901 90 V CB 1.964 33.493 31.823 -0.489 0.000 1.003 90 V HN 0.908 nan 8.190 nan 0.000 0.425 91 M N 4.766 124.381 119.600 0.024 0.000 2.047 91 M HA 0.515 5.270 4.480 0.458 0.000 0.342 91 M C -1.242 175.005 176.300 -0.087 0.000 1.058 91 M CA -0.059 55.224 55.300 -0.028 0.000 0.991 91 M CB 0.744 33.274 32.600 -0.116 0.000 1.474 91 M HN 0.459 nan 8.290 nan 0.000 0.419 92 F N 5.479 125.479 119.950 0.084 0.000 2.444 92 F HA 0.326 5.127 4.527 0.457 0.000 0.360 92 F C -1.706 174.203 175.800 0.181 0.000 1.106 92 F CA -1.818 56.237 58.000 0.092 0.000 1.170 92 F CB 0.224 39.252 39.000 0.046 0.000 1.113 92 F HN 0.314 nan 8.300 nan 0.000 0.521 93 P HA 0.016 nan 4.420 nan 0.000 0.274 93 P C -0.539 176.895 177.300 0.223 0.000 1.231 93 P CA -0.347 62.948 63.100 0.324 0.000 0.790 93 P CB 0.857 32.705 31.700 0.246 0.000 0.951 94 E N 3.244 123.545 120.200 0.168 0.000 2.265 94 E HA 0.065 4.690 4.350 0.458 0.000 0.272 94 E C -1.543 175.123 176.600 0.110 0.000 1.067 94 E CA -1.485 55.003 56.400 0.147 0.000 0.900 94 E CB 0.172 29.988 29.700 0.194 0.000 1.017 94 E HN 0.302 nan 8.360 nan 0.000 0.431 95 P HA -0.180 nan 4.420 nan 0.000 0.217 95 P C 1.513 178.787 177.300 -0.042 0.000 1.148 95 P CA 0.524 63.656 63.100 0.052 0.000 0.828 95 P CB 0.196 31.948 31.700 0.087 0.000 0.783 96 L N -1.576 119.580 121.223 -0.111 0.000 2.103 96 L HA -0.216 4.399 4.340 0.458 0.000 0.215 96 L C 1.751 178.356 176.870 -0.442 0.000 1.080 96 L CA 1.998 56.652 54.840 -0.310 0.000 0.764 96 L CB -1.122 40.645 42.059 -0.487 0.000 0.890 96 L HN 0.013 nan 8.230 nan 0.000 0.435 97 Y N -0.639 119.587 120.300 -0.124 0.000 2.462 97 Y HA 0.372 5.196 4.550 0.458 0.000 0.261 97 Y C 1.857 177.619 175.900 -0.229 0.000 1.146 97 Y CA 0.222 58.230 58.100 -0.153 0.000 1.283 97 Y CB -0.227 38.134 38.460 -0.165 0.000 1.090 97 Y HN 0.208 nan 8.280 nan 0.000 0.526 98 G N 1.058 109.672 108.800 -0.311 0.000 2.203 98 G HA2 -0.307 3.928 3.960 0.458 0.000 0.263 98 G HA3 -0.307 3.928 3.960 0.458 0.000 0.263 98 G C 0.044 174.715 174.900 -0.380 0.000 1.012 98 G CA 0.145 44.718 45.100 -0.879 0.000 0.749 98 G HN 0.284 nan 8.290 nan 0.000 0.512 99 L N 1.227 122.393 121.223 -0.095 0.000 2.417 99 L HA 0.382 4.997 4.340 0.458 0.000 0.268 99 L C -0.895 175.995 176.870 0.033 0.000 1.158 99 L CA -2.035 52.837 54.840 0.055 0.000 0.819 99 L CB 0.475 42.651 42.059 0.195 0.000 1.112 99 L HN 0.004 nan 8.230 nan 0.000 0.458 100 P HA 0.118 nan 4.420 nan 0.000 0.274 100 P C -0.964 176.303 177.300 -0.055 0.000 1.260 100 P CA -0.419 62.593 63.100 -0.147 0.000 0.793 100 P CB 0.641 32.090 31.700 -0.418 0.000 1.048 101 L N 0.581 121.694 121.223 -0.182 0.000 2.265 101 L HA 0.344 4.959 4.340 0.458 0.000 0.288 101 L C 0.552 177.277 176.870 -0.242 0.000 1.058 101 L CA -0.525 54.157 54.840 -0.264 0.000 0.809 101 L CB -0.184 41.483 42.059 -0.653 0.000 1.179 101 L HN 0.267 nan 8.230 nan 0.000 0.429 102 F N 2.815 122.569 119.950 -0.326 0.000 2.410 102 F HA 0.685 5.487 4.527 0.458 0.000 0.348 102 F C 0.559 176.285 175.800 -0.125 0.000 1.106 102 F CA -0.171 57.676 58.000 -0.255 0.000 1.163 102 F CB 0.881 39.740 39.000 -0.235 0.000 1.129 102 F HN 0.395 nan 8.300 nan 0.000 0.516 103 G N 4.044 112.301 108.800 -0.906 0.000 2.667 103 G HA2 0.566 4.801 3.960 0.458 0.000 0.298 103 G HA3 0.566 4.801 3.960 0.458 0.000 0.298 103 G C -2.210 172.222 174.900 -0.779 0.000 1.377 103 G CA -0.739 43.980 45.100 -0.634 0.000 0.964 103 G HN 1.006 nan 8.290 nan 0.000 0.493 104 C N 1.115 120.138 119.300 -0.462 0.000 3.170 104 C HA 0.850 5.585 4.460 0.458 0.000 0.319 104 C C -2.048 172.886 174.990 -0.093 0.000 1.260 104 C CA -0.644 58.243 59.018 -0.219 0.000 1.374 104 C CB 1.771 29.445 27.740 -0.110 0.000 1.739 104 C HN 0.813 nan 8.230 nan 0.000 0.479 105 D N 3.515 123.902 120.400 -0.021 0.000 2.936 105 D HA 0.635 5.550 4.640 0.458 0.000 0.238 105 D C -1.217 175.087 176.300 0.007 0.000 1.248 105 D CA -0.226 53.787 54.000 0.021 0.000 0.903 105 D CB 1.464 42.296 40.800 0.053 0.000 1.544 105 D HN 0.540 nan 8.370 nan 0.000 0.543 106 I N 3.278 123.858 120.570 0.015 0.000 2.498 106 I HA 0.420 4.865 4.170 0.458 0.000 0.290 106 I C -0.414 175.700 176.117 -0.005 0.000 1.032 106 I CA -0.900 60.379 61.300 -0.034 0.000 1.073 106 I CB 1.632 39.607 38.000 -0.043 0.000 1.251 106 I HN 0.162 nan 8.210 nan 0.000 0.426 107 V N 4.639 124.543 119.914 -0.016 0.000 2.540 107 V HA 0.876 5.272 4.120 0.458 0.000 0.302 107 V C -0.010 176.076 176.094 -0.013 0.000 1.035 107 V CA -0.530 61.774 62.300 0.006 0.000 0.873 107 V CB 1.866 33.707 31.823 0.031 0.000 0.992 107 V HN 0.916 nan 8.190 nan 0.000 0.428 108 A N 3.078 125.894 122.820 -0.006 0.000 2.449 108 A HA 0.997 5.592 4.320 0.458 0.000 0.302 108 A C -0.083 177.498 177.584 -0.005 0.000 1.048 108 A CA 0.023 52.051 52.037 -0.014 0.000 0.708 108 A CB 2.051 21.039 19.000 -0.020 0.000 1.274 108 A HN 1.136 nan 8.150 nan 0.000 0.410 109 G N 0.038 108.833 108.800 -0.008 0.000 3.211 109 G HA2 0.631 4.866 3.960 0.458 0.000 0.262 109 G HA3 0.631 4.866 3.960 0.458 0.000 0.262 109 G C -2.180 172.716 174.900 -0.006 0.000 1.352 109 G CA -1.229 43.868 45.100 -0.005 0.000 1.004 109 G HN 0.347 nan 8.290 nan 0.000 0.559 110 P HA -0.006 nan 4.420 nan 0.000 0.218 110 P C 1.764 179.059 177.300 -0.007 0.000 1.148 110 P CA 1.566 64.663 63.100 -0.005 0.000 0.822 110 P CB 0.106 31.803 31.700 -0.005 0.000 0.784 111 G N -1.708 107.086 108.800 -0.009 0.000 2.848 111 G HA2 0.355 4.590 3.960 0.458 0.000 0.208 111 G HA3 0.355 4.590 3.960 0.458 0.000 0.208 111 G C 0.699 175.590 174.900 -0.015 0.000 1.152 111 G CA 0.440 45.533 45.100 -0.011 0.000 0.789 111 G HN 0.610 nan 8.290 nan 0.000 0.531 112 G N -1.432 107.358 108.800 -0.016 0.000 2.483 112 G HA2 -0.018 4.217 3.960 0.458 0.000 0.521 112 G HA3 -0.018 4.217 3.960 0.458 0.000 0.521 112 G C -0.425 174.455 174.900 -0.033 0.000 1.278 112 G CA -0.540 44.547 45.100 -0.023 0.000 0.965 112 G HN 0.685 nan 8.290 nan 0.000 0.504 113 V N 1.496 121.381 119.914 -0.049 0.000 2.529 113 V HA 0.354 4.749 4.120 0.458 0.000 0.292 113 V C 1.841 177.892 176.094 -0.071 0.000 1.028 113 V CA 1.275 63.533 62.300 -0.071 0.000 1.074 113 V CB 0.914 32.666 31.823 -0.118 0.000 0.958 113 V HN 1.613 nan 8.190 nan 0.000 0.481 114 S N 3.423 119.092 115.700 -0.052 0.000 2.475 114 S HA 0.410 5.155 4.470 0.458 0.000 0.224 114 S C 0.690 175.268 174.600 -0.037 0.000 1.042 114 S CA 0.370 58.546 58.200 -0.039 0.000 0.935 114 S CB 0.377 63.571 63.200 -0.010 0.000 0.801 114 S HN 1.144 nan 8.310 nan 0.000 0.509 115 A N 0.496 123.300 122.820 -0.027 0.000 2.398 115 A HA 0.859 5.454 4.320 0.458 0.000 0.301 115 A C -0.752 176.780 177.584 -0.087 0.000 1.041 115 A CA -0.313 51.746 52.037 0.037 0.000 0.711 115 A CB 1.552 20.647 19.000 0.158 0.000 1.240 115 A HN 1.007 nan 8.150 nan 0.000 0.420 116 A N 2.387 125.110 122.820 -0.163 0.000 2.385 116 A HA 0.757 5.352 4.320 0.458 0.000 0.290 116 A C -1.143 176.353 177.584 -0.146 0.000 1.094 116 A CA -0.226 51.541 52.037 -0.452 0.000 0.729 116 A CB 0.410 18.663 19.000 -1.245 0.000 1.194 116 A HN 0.752 nan 8.150 nan 0.000 0.442 117 I N 1.545 122.124 120.570 0.016 0.000 2.545 117 I HA 0.758 5.204 4.170 0.458 0.000 0.292 117 I C 0.214 176.406 176.117 0.126 0.000 1.040 117 I CA -0.135 61.184 61.300 0.033 0.000 1.068 117 I CB 2.315 40.145 38.000 -0.283 0.000 1.251 117 I HN 0.816 nan 8.210 nan 0.000 0.424 118 A N 3.647 126.512 122.820 0.074 0.000 2.547 118 A HA 0.846 5.441 4.320 0.458 0.000 0.297 118 A C -1.726 175.894 177.584 0.059 0.000 1.056 118 A CA -0.393 51.638 52.037 -0.010 0.000 0.688 118 A CB 1.826 20.779 19.000 -0.078 0.000 1.282 118 A HN 0.615 nan 8.150 nan 0.000 0.400 119 D N 0.086 120.457 120.400 -0.047 0.000 2.622 119 D HA 0.564 5.479 4.640 0.458 0.000 0.255 119 D C -1.700 174.488 176.300 -0.188 0.000 1.246 119 D CA -0.274 53.703 54.000 -0.037 0.000 0.795 119 D CB 1.395 42.191 40.800 -0.007 0.000 1.369 119 D HN 0.404 nan 8.370 nan 0.000 0.425 120 L N 1.889 122.947 121.223 -0.276 0.000 2.318 120 L HA 0.467 5.082 4.340 0.458 0.000 0.277 120 L C -0.184 176.607 176.870 -0.132 0.000 1.008 120 L CA -0.657 54.023 54.840 -0.266 0.000 0.846 120 L CB 1.545 43.375 42.059 -0.381 0.000 1.220 120 L HN 0.293 nan 8.230 nan 0.000 0.423 121 S N 5.438 121.093 115.700 -0.075 0.000 2.508 121 S HA 0.621 5.366 4.470 0.458 0.000 0.284 121 S C -2.436 172.145 174.600 -0.032 0.000 1.192 121 S CA -1.447 56.780 58.200 0.045 0.000 1.070 121 S CB 1.370 64.685 63.200 0.191 0.000 1.004 121 S HN 0.268 nan 8.310 nan 0.000 0.493 122 P HA 0.205 nan 4.420 nan 0.000 0.274 122 P C 0.367 177.696 177.300 0.048 0.000 1.231 122 P CA -0.245 62.868 63.100 0.022 0.000 0.790 122 P CB 0.911 32.639 31.700 0.047 0.000 0.951 123 T N -2.528 112.075 114.554 0.082 0.000 3.003 123 T HA 0.111 4.736 4.350 0.458 0.000 0.261 123 T C 0.682 175.384 174.700 0.005 0.000 1.003 123 T CA -0.026 62.145 62.100 0.118 0.000 0.917 123 T CB -0.168 68.854 68.868 0.256 0.000 1.084 123 T HN 0.313 nan 8.240 nan 0.000 0.522 124 Q N 2.008 121.788 119.800 -0.034 0.000 2.421 124 Q HA 0.298 4.913 4.340 0.458 0.000 0.255 124 Q C 1.438 177.372 176.000 -0.109 0.000 1.013 124 Q CA 0.147 55.847 55.803 -0.172 0.000 0.895 124 Q CB 1.075 29.778 28.738 -0.059 0.000 1.271 124 Q HN 0.493 nan 8.270 nan 0.000 0.460 125 S N 0.657 116.278 115.700 -0.133 0.000 2.419 125 S HA -0.164 4.581 4.470 0.458 0.000 0.233 125 S C 1.036 175.598 174.600 -0.062 0.000 1.016 125 S CA 1.436 59.581 58.200 -0.093 0.000 0.974 125 S CB -0.131 63.014 63.200 -0.091 0.000 0.786 125 S HN 0.808 nan 8.310 nan 0.000 0.492 126 D N 1.012 121.385 120.400 -0.045 0.000 2.349 126 D HA -0.021 4.895 4.640 0.458 0.000 0.224 126 D C 0.704 176.999 176.300 -0.008 0.000 1.029 126 D CA -0.015 53.972 54.000 -0.022 0.000 0.879 126 D CB -0.804 39.991 40.800 -0.009 0.000 0.906 126 D HN 0.507 nan 8.370 nan 0.000 0.528 127 R N -1.150 119.345 120.500 -0.009 0.000 3.770 127 R HA -0.149 4.466 4.340 0.458 0.000 0.305 127 R C -0.521 175.799 176.300 0.032 0.000 1.184 127 R CA 0.755 56.862 56.100 0.012 0.000 0.823 127 R CB -1.739 28.565 30.300 0.006 0.000 1.285 127 R HN 0.337 nan 8.270 nan 0.000 0.499 128 Q N 0.446 120.269 119.800 0.038 0.000 2.301 128 Q HA 0.458 5.074 4.340 0.458 0.000 0.267 128 Q C 0.455 176.499 176.000 0.074 0.000 1.035 128 Q CA -0.790 55.052 55.803 0.065 0.000 0.856 128 Q CB 1.407 30.185 28.738 0.065 0.000 1.337 128 Q HN 0.152 nan 8.270 nan 0.000 0.450 129 L N 2.238 123.522 121.223 0.101 0.000 2.464 129 L HA 0.260 4.875 4.340 0.458 0.000 0.264 129 L C -1.935 174.996 176.870 0.101 0.000 1.199 129 L CA -1.661 53.215 54.840 0.061 0.000 0.818 129 L CB -0.034 42.067 42.059 0.070 0.000 1.102 129 L HN 0.278 nan 8.230 nan 0.000 0.473 130 P HA -0.022 nan 4.420 nan 0.000 0.268 130 P C -0.044 177.378 177.300 0.204 0.000 1.208 130 P CA -0.003 63.205 63.100 0.180 0.000 0.777 130 P CB 0.677 32.528 31.700 0.251 0.000 0.875 131 A N 3.099 126.011 122.820 0.153 0.000 1.917 131 A HA -0.222 4.373 4.320 0.458 0.000 0.219 131 A C 2.138 179.792 177.584 0.116 0.000 1.182 131 A CA 2.351 54.461 52.037 0.122 0.000 0.633 131 A CB -1.716 17.338 19.000 0.090 0.000 0.819 131 A HN 0.565 nan 8.150 nan 0.000 0.448 132 A N -1.676 121.216 122.820 0.121 0.000 1.933 132 A HA -0.066 4.529 4.320 0.458 0.000 0.218 132 A C 2.074 179.657 177.584 -0.001 0.000 1.175 132 A CA 1.576 53.642 52.037 0.048 0.000 0.628 132 A CB -0.720 18.289 19.000 0.016 0.000 0.814 132 A HN 0.601 nan 8.150 nan 0.000 0.444 133 Y N -0.015 120.288 120.300 0.005 0.000 2.220 133 Y HA -0.176 4.649 4.550 0.459 0.000 0.291 133 Y C 2.778 178.592 175.900 -0.142 0.000 1.129 133 Y CA 1.739 59.803 58.100 -0.060 0.000 1.161 133 Y CB -0.398 38.026 38.460 -0.060 0.000 0.997 133 Y HN 0.387 nan 8.280 nan 0.000 0.522 134 Q N -0.032 119.829 119.800 0.103 0.000 2.096 134 Q HA -0.217 4.398 4.340 0.458 0.000 0.204 134 Q C 2.225 178.248 176.000 0.039 0.000 0.982 134 Q CA 1.248 57.094 55.803 0.071 0.000 0.850 134 Q CB -0.130 28.712 28.738 0.175 0.000 0.901 134 Q HN 0.248 nan 8.270 nan 0.000 0.422 135 K N 0.369 120.793 120.400 0.039 0.000 2.002 135 K HA -0.066 4.529 4.320 0.458 0.000 0.209 135 K C 2.250 178.846 176.600 -0.006 0.000 1.048 135 K CA 1.251 57.554 56.287 0.026 0.000 0.930 135 K CB -0.343 32.169 32.500 0.021 0.000 0.714 135 K HN 0.043 nan 8.250 nan 0.000 0.438 136 S N 1.510 117.184 115.700 -0.044 0.000 2.368 136 S HA -0.074 4.671 4.470 0.458 0.000 0.225 136 S C 2.102 176.670 174.600 -0.054 0.000 1.030 136 S CA 0.997 59.162 58.200 -0.058 0.000 0.999 136 S CB -0.170 62.969 63.200 -0.102 0.000 0.844 136 S HN 0.194 nan 8.310 nan 0.000 0.459 137 L N 1.052 122.197 121.223 -0.130 0.000 2.056 137 L HA -0.087 4.528 4.340 0.458 0.000 0.207 137 L C 2.793 179.653 176.870 -0.016 0.000 1.078 137 L CA 1.082 55.811 54.840 -0.184 0.000 0.749 137 L CB -0.708 40.920 42.059 -0.717 0.000 0.901 137 L HN 0.306 nan 8.230 nan 0.000 0.433 138 A N 0.148 122.993 122.820 0.041 0.000 1.917 138 A HA -0.272 4.323 4.320 0.458 0.000 0.219 138 A C 2.125 179.765 177.584 0.092 0.000 1.182 138 A CA 1.986 54.111 52.037 0.146 0.000 0.633 138 A CB -0.573 18.512 19.000 0.142 0.000 0.819 138 A HN 0.478 nan 8.150 nan 0.000 0.448 139 E N -0.270 119.961 120.200 0.052 0.000 2.267 139 E HA -0.135 4.490 4.350 0.458 0.000 0.197 139 E C 1.713 178.337 176.600 0.039 0.000 0.998 139 E CA 0.823 57.245 56.400 0.036 0.000 0.830 139 E CB -0.304 29.405 29.700 0.014 0.000 0.751 139 E HN 0.673 nan 8.360 nan 0.000 0.491 140 L N -0.063 121.194 121.223 0.056 0.000 2.275 140 L HA -0.014 4.601 4.340 0.458 0.000 0.215 140 L C 1.187 178.092 176.870 0.059 0.000 1.119 140 L CA 0.510 55.386 54.840 0.060 0.000 0.790 140 L CB -0.812 41.305 42.059 0.098 0.000 0.919 140 L HN 0.199 nan 8.230 nan 0.000 0.443 141 G N 0.280 109.125 108.800 0.075 0.000 2.758 141 G HA2 -0.289 3.946 3.960 0.458 0.000 0.686 141 G HA3 -0.289 3.946 3.960 0.458 0.000 0.686 141 G C -0.555 174.394 174.900 0.082 0.000 1.389 141 G CA -0.582 44.556 45.100 0.064 0.000 0.845 141 G HN 0.228 nan 8.290 nan 0.000 0.572 142 Q N 1.078 120.916 119.800 0.065 0.000 2.296 142 Q HA 0.522 5.137 4.340 0.458 0.000 0.263 142 Q C -1.362 174.646 176.000 0.013 0.000 1.026 142 Q CA -1.163 54.680 55.803 0.067 0.000 0.912 142 Q CB 0.736 29.505 28.738 0.051 0.000 1.198 142 Q HN 0.600 nan 8.270 nan 0.000 0.407 143 P HA 0.211 nan 4.420 nan 0.000 0.278 143 P C -1.222 175.930 177.300 -0.248 0.000 1.238 143 P CA -0.183 62.826 63.100 -0.153 0.000 0.794 143 P CB 1.086 32.720 31.700 -0.110 0.000 0.955 144 E N 2.540 122.498 120.200 -0.403 0.000 2.200 144 E HA 0.528 5.153 4.350 0.458 0.000 0.283 144 E C -1.374 174.876 176.600 -0.583 0.000 1.015 144 E CA -0.554 55.659 56.400 -0.312 0.000 0.819 144 E CB 0.421 30.006 29.700 -0.192 0.000 1.081 144 E HN 0.485 nan 8.360 nan 0.000 0.397 145 F N 0.793 120.757 119.950 0.023 0.000 2.569 145 F HA 0.306 5.109 4.527 0.460 0.000 0.312 145 F C 1.306 177.105 175.800 -0.001 0.000 1.109 145 F CA -0.731 57.280 58.000 0.018 0.000 0.919 145 F CB 2.852 41.872 39.000 0.034 0.000 1.211 145 F HN 0.616 nan 8.300 nan 0.000 0.446 146 E N 0.878 121.186 120.200 0.179 0.000 2.208 146 E HA -0.082 4.544 4.350 0.458 0.000 0.193 146 E C -0.094 176.537 176.600 0.051 0.000 0.988 146 E CA 0.836 57.285 56.400 0.081 0.000 0.828 146 E CB 0.173 29.904 29.700 0.052 0.000 0.763 146 E HN 0.563 nan 8.360 nan 0.000 0.478 147 Q N 1.458 121.285 119.800 0.046 0.000 2.788 147 Q HA 0.194 4.809 4.340 0.458 0.000 0.261 147 Q C -0.869 175.082 176.000 -0.083 0.000 1.029 147 Q CA -0.213 55.573 55.803 -0.029 0.000 0.848 147 Q CB 1.190 29.896 28.738 -0.053 0.000 1.185 147 Q HN 0.134 nan 8.270 nan 0.000 0.482 148 Q N 1.460 121.223 119.800 -0.062 0.000 2.373 148 Q HA 0.288 4.903 4.340 0.458 0.000 0.255 148 Q C -0.215 175.639 176.000 -0.243 0.000 0.980 148 Q CA 0.325 56.058 55.803 -0.115 0.000 0.882 148 Q CB 1.181 29.904 28.738 -0.026 0.000 1.249 148 Q HN 0.286 nan 8.270 nan 0.000 0.438 149 R N 1.355 121.582 120.500 -0.456 0.000 2.562 149 R HA 0.262 4.877 4.340 0.458 0.000 0.298 149 R C -0.770 175.261 176.300 -0.448 0.000 0.961 149 R CA -0.846 54.837 56.100 -0.695 0.000 0.881 149 R CB 1.403 30.764 30.300 -1.565 0.000 1.159 149 R HN 0.477 nan 8.270 nan 0.000 0.450 150 E N 2.518 122.597 120.200 -0.201 0.000 2.289 150 E HA 0.132 4.758 4.350 0.458 0.000 0.278 150 E C -0.637 176.067 176.600 0.173 0.000 1.032 150 E CA -0.288 56.111 56.400 -0.002 0.000 0.854 150 E CB 0.657 30.348 29.700 -0.014 0.000 1.046 150 E HN 0.348 nan 8.360 nan 0.000 0.409 151 L N 6.641 127.983 121.223 0.199 0.000 2.461 151 L HA 0.233 4.848 4.340 0.458 0.000 0.272 151 L C -1.592 175.235 176.870 -0.072 0.000 1.197 151 L CA -1.559 53.334 54.840 0.088 0.000 0.836 151 L CB 0.088 42.135 42.059 -0.021 0.000 1.105 151 L HN 0.590 nan 8.230 nan 0.000 0.477 152 P HA 0.131 nan 4.420 nan 0.000 0.272 152 P C -2.286 174.798 177.300 -0.360 0.000 1.240 152 P CA -1.397 61.525 63.100 -0.296 0.000 0.791 152 P CB 0.021 31.465 31.700 -0.426 0.000 0.978 153 P HA -0.137 nan 4.420 nan 0.000 0.216 153 P C 1.611 178.855 177.300 -0.093 0.000 1.150 153 P CA 1.577 64.622 63.100 -0.091 0.000 0.843 153 P CB -0.570 31.133 31.700 0.004 0.000 0.787 154 W N -0.590 120.675 121.300 -0.059 0.000 2.468 154 W HA 0.083 5.021 4.660 0.463 0.000 0.262 154 W C 1.309 177.708 176.519 -0.200 0.000 1.241 154 W CA 0.669 57.932 57.345 -0.136 0.000 1.232 154 W CB -2.086 27.273 29.460 -0.170 0.000 1.124 154 W HN -0.075 nan 8.180 nan 0.000 0.597 155 G N 2.269 110.666 108.800 -0.673 0.000 2.882 155 G HA2 -0.237 3.998 3.960 0.458 0.000 0.206 155 G HA3 -0.237 3.998 3.960 0.458 0.000 0.206 155 G C 1.254 176.012 174.900 -0.236 0.000 1.155 155 G CA 0.750 45.521 45.100 -0.548 0.000 0.800 155 G HN 0.485 nan 8.290 nan 0.000 0.524 156 E N 1.128 121.236 120.200 -0.155 0.000 2.273 156 E HA -0.256 4.369 4.350 0.458 0.000 0.198 156 E C 2.187 178.743 176.600 -0.072 0.000 1.002 156 E CA 1.312 57.675 56.400 -0.061 0.000 0.828 156 E CB -0.686 29.010 29.700 -0.006 0.000 0.747 156 E HN 0.647 nan 8.360 nan 0.000 0.491 157 I N -2.057 118.383 120.570 -0.215 0.000 2.567 157 I HA -0.007 4.439 4.170 0.458 0.000 0.257 157 I C 0.374 176.383 176.117 -0.179 0.000 1.184 157 I CA 0.310 61.484 61.300 -0.209 0.000 1.451 157 I CB -0.461 37.318 38.000 -0.368 0.000 1.089 157 I HN -0.137 nan 8.210 nan 0.000 0.441 158 F N 2.349 122.328 119.950 0.048 0.000 2.382 158 F HA 0.296 5.097 4.527 0.457 0.000 0.331 158 F C 1.508 177.329 175.800 0.035 0.000 1.121 158 F CA -0.760 57.269 58.000 0.047 0.000 1.183 158 F CB 0.894 39.887 39.000 -0.012 0.000 1.207 158 F HN 0.038 nan 8.300 nan 0.000 0.555 159 S N 1.200 117.051 115.700 0.252 0.000 2.617 159 S HA 0.017 4.762 4.470 0.458 0.000 0.259 159 S C 1.128 175.774 174.600 0.076 0.000 1.301 159 S CA -0.412 57.880 58.200 0.154 0.000 0.984 159 S CB 0.829 64.161 63.200 0.219 0.000 0.954 159 S HN 0.754 nan 8.310 nan 0.000 0.572 160 E N 0.411 120.561 120.200 -0.083 0.000 2.409 160 E HA -0.188 4.437 4.350 0.458 0.000 0.198 160 E C 0.710 177.122 176.600 -0.313 0.000 1.024 160 E CA 1.200 57.449 56.400 -0.252 0.000 0.861 160 E CB -0.644 28.808 29.700 -0.413 0.000 0.788 160 E HN 0.892 nan 8.360 nan 0.000 0.521 161 Y N 0.568 120.905 120.300 0.061 0.000 2.466 161 Y HA 0.171 4.996 4.550 0.458 0.000 0.272 161 Y C 1.330 177.314 175.900 0.140 0.000 1.169 161 Y CA -0.660 57.493 58.100 0.089 0.000 1.285 161 Y CB -0.228 38.237 38.460 0.007 0.000 1.078 161 Y HN 0.018 nan 8.280 nan 0.000 0.523 162 C N 2.874 122.290 119.300 0.194 0.000 2.611 162 C HA 0.237 4.972 4.460 0.458 0.000 0.416 162 C C 0.376 175.462 174.990 0.160 0.000 1.366 162 C CA -0.710 58.390 59.018 0.136 0.000 1.761 162 C CB -1.296 26.468 27.740 0.040 0.000 2.619 162 C HN 0.314 nan 8.230 nan 0.000 0.606 163 L N 6.613 127.938 121.223 0.170 0.000 2.309 163 L HA 0.574 5.189 4.340 0.458 0.000 0.282 163 L C -0.212 176.770 176.870 0.187 0.000 1.036 163 L CA -0.202 54.745 54.840 0.179 0.000 0.806 163 L CB 1.018 43.186 42.059 0.181 0.000 1.220 163 L HN 0.734 nan 8.230 nan 0.000 0.429 164 F N 6.049 125.969 119.950 -0.051 0.000 3.051 164 F HA 0.559 5.362 4.527 0.459 0.000 0.363 164 F C -0.816 174.907 175.800 -0.128 0.000 1.257 164 F CA -0.836 57.099 58.000 -0.108 0.000 1.126 164 F CB 0.938 39.859 39.000 -0.132 0.000 1.476 164 F HN 0.415 nan 8.300 nan 0.000 0.576 165 I N 2.203 122.715 120.570 -0.095 0.000 3.174 165 I HA 0.599 5.045 4.170 0.458 0.000 0.313 165 I C -1.632 174.325 176.117 -0.266 0.000 1.155 165 I CA -1.320 59.809 61.300 -0.285 0.000 0.977 165 I CB 2.367 40.125 38.000 -0.404 0.000 1.248 165 I HN 0.613 nan 8.210 nan 0.000 0.453 166 R N 3.317 123.676 120.500 -0.235 0.000 2.246 166 R HA 0.539 5.154 4.340 0.458 0.000 0.332 166 R C -2.677 173.536 176.300 -0.144 0.000 0.974 166 R CA -1.664 54.333 56.100 -0.173 0.000 0.837 166 R CB 1.170 31.392 30.300 -0.131 0.000 1.145 166 R HN 0.412 nan 8.270 nan 0.000 0.467 167 P HA -0.036 nan 4.420 nan 0.000 0.264 167 P C 0.113 177.398 177.300 -0.025 0.000 1.193 167 P CA 0.207 63.257 63.100 -0.084 0.000 0.763 167 P CB 1.250 32.884 31.700 -0.111 0.000 0.810 168 S N 2.046 117.763 115.700 0.029 0.000 2.478 168 S HA 0.032 4.777 4.470 0.458 0.000 0.222 168 S C 0.571 175.182 174.600 0.019 0.000 1.008 168 S CA 0.413 58.625 58.200 0.021 0.000 0.928 168 S CB -0.704 62.518 63.200 0.036 0.000 0.781 168 S HN 0.637 nan 8.310 nan 0.000 0.518 169 N N -1.500 117.218 118.700 0.031 0.000 3.339 169 N HA 0.271 5.286 4.740 0.458 0.000 0.275 169 N C 0.137 175.667 175.510 0.034 0.000 1.514 169 N CA -0.402 52.663 53.050 0.025 0.000 0.879 169 N CB 0.602 39.104 38.487 0.025 0.000 1.557 169 N HN -0.181 nan 8.380 nan 0.000 0.524 170 V N 0.050 119.980 119.914 0.027 0.000 2.343 170 V HA -0.220 4.175 4.120 0.458 0.000 0.247 170 V C 1.961 178.083 176.094 0.046 0.000 1.051 170 V CA 2.605 64.924 62.300 0.031 0.000 1.036 170 V CB -1.139 30.696 31.823 0.021 0.000 0.654 170 V HN 0.860 nan 8.190 nan 0.000 0.451 171 T N -0.368 114.212 114.554 0.043 0.000 2.665 171 T HA -0.248 4.377 4.350 0.458 0.000 0.268 171 T C 1.789 176.542 174.700 0.088 0.000 1.035 171 T CA 1.887 64.016 62.100 0.047 0.000 1.151 171 T CB -0.261 68.622 68.868 0.026 0.000 0.862 171 T HN 0.608 nan 8.240 nan 0.000 0.438 172 E N 0.652 120.927 120.200 0.125 0.000 2.106 172 E HA -0.117 4.508 4.350 0.458 0.000 0.192 172 E C 2.380 179.149 176.600 0.282 0.000 0.984 172 E CA 0.842 57.400 56.400 0.264 0.000 0.806 172 E CB -0.087 29.795 29.700 0.304 0.000 0.750 172 E HN 0.613 nan 8.360 nan 0.000 0.458 173 E N 1.005 121.291 120.200 0.144 0.000 2.058 173 E HA -0.212 4.413 4.350 0.458 0.000 0.194 173 E C 2.009 178.706 176.600 0.162 0.000 0.997 173 E CA 1.106 57.570 56.400 0.106 0.000 0.801 173 E CB -0.040 29.685 29.700 0.042 0.000 0.746 173 E HN 0.299 nan 8.360 nan 0.000 0.450 174 E N 0.413 120.687 120.200 0.124 0.000 2.110 174 E HA -0.192 4.433 4.350 0.458 0.000 0.193 174 E C 2.177 178.852 176.600 0.124 0.000 0.988 174 E CA 0.600 57.061 56.400 0.102 0.000 0.804 174 E CB -0.085 29.651 29.700 0.060 0.000 0.745 174 E HN 0.099 nan 8.360 nan 0.000 0.458 175 R N 0.298 120.897 120.500 0.166 0.000 2.096 175 R HA -0.161 4.454 4.340 0.458 0.000 0.235 175 R C 2.172 178.628 176.300 0.260 0.000 1.127 175 R CA 1.137 57.333 56.100 0.159 0.000 0.968 175 R CB -0.257 30.111 30.300 0.114 0.000 0.861 175 R HN 0.156 nan 8.270 nan 0.000 0.440 176 F N 0.683 120.782 119.950 0.247 0.000 2.075 176 F HA -0.178 4.624 4.527 0.458 0.000 0.297 176 F C 1.924 177.722 175.800 -0.004 0.000 1.113 176 F CA 1.539 59.612 58.000 0.121 0.000 1.218 176 F CB -0.387 38.581 39.000 -0.054 0.000 0.984 176 F HN -0.197 nan 8.300 nan 0.000 0.472 177 V N 0.410 120.461 119.914 0.228 0.000 2.332 177 V HA -0.339 4.056 4.120 0.458 0.000 0.248 177 V C 2.351 178.407 176.094 -0.063 0.000 1.055 177 V CA 2.196 64.548 62.300 0.087 0.000 1.038 177 V CB -0.929 30.962 31.823 0.113 0.000 0.651 177 V HN 0.399 nan 8.190 nan 0.000 0.450 178 Q N 0.431 120.206 119.800 -0.042 0.000 2.124 178 Q HA -0.198 4.417 4.340 0.458 0.000 0.202 178 Q C 2.246 178.152 176.000 -0.158 0.000 0.977 178 Q CA 1.861 57.621 55.803 -0.072 0.000 0.850 178 Q CB -0.409 28.308 28.738 -0.035 0.000 0.901 178 Q HN 0.572 nan 8.270 nan 0.000 0.429 179 R N -1.126 119.225 120.500 -0.248 0.000 2.092 179 R HA -0.052 4.563 4.340 0.458 0.000 0.231 179 R C 1.958 177.809 176.300 -0.748 0.000 1.119 179 R CA 1.246 57.078 56.100 -0.446 0.000 0.970 179 R CB -0.115 29.911 30.300 -0.456 0.000 0.864 179 R HN 0.211 nan 8.270 nan 0.000 0.440 180 V N -0.034 119.486 119.914 -0.656 0.000 2.358 180 V HA -0.216 4.179 4.120 0.458 0.000 0.246 180 V C 2.273 178.274 176.094 -0.156 0.000 1.047 180 V CA 1.548 63.593 62.300 -0.425 0.000 1.035 180 V CB -0.219 31.461 31.823 -0.238 0.000 0.658 180 V HN 0.180 nan 8.190 nan 0.000 0.452 181 V N 0.427 120.256 119.914 -0.142 0.000 2.282 181 V HA -0.312 4.083 4.120 0.458 0.000 0.249 181 V C 2.321 178.393 176.094 -0.036 0.000 1.057 181 V CA 2.381 64.633 62.300 -0.079 0.000 1.032 181 V CB -0.733 31.050 31.823 -0.067 0.000 0.645 181 V HN 0.580 nan 8.190 nan 0.000 0.447 182 D N -0.414 119.956 120.400 -0.051 0.000 2.117 182 D HA -0.143 4.772 4.640 0.458 0.000 0.197 182 D C 2.072 178.488 176.300 0.194 0.000 0.987 182 D CA 1.175 55.194 54.000 0.032 0.000 0.829 182 D CB -0.324 40.483 40.800 0.012 0.000 0.961 182 D HN 0.356 nan 8.370 nan 0.000 0.460 183 F N 0.976 120.939 119.950 0.023 0.000 2.095 183 F HA -0.098 4.704 4.527 0.457 0.000 0.298 183 F C 2.517 178.356 175.800 0.064 0.000 1.104 183 F CA 0.435 58.483 58.000 0.080 0.000 1.232 183 F CB -1.215 37.892 39.000 0.179 0.000 0.987 183 F HN -0.026 nan 8.300 nan 0.000 0.475 184 L N -0.605 120.714 121.223 0.160 0.000 2.083 184 L HA -0.238 4.377 4.340 0.458 0.000 0.209 184 L C 2.557 179.477 176.870 0.085 0.000 1.083 184 L CA 1.393 56.228 54.840 -0.008 0.000 0.752 184 L CB -0.718 41.232 42.059 -0.182 0.000 0.899 184 L HN 0.203 nan 8.230 nan 0.000 0.433 185 Q N 0.461 120.305 119.800 0.074 0.000 2.084 185 Q HA -0.214 4.401 4.340 0.458 0.000 0.202 185 Q C 2.348 178.403 176.000 0.091 0.000 0.978 185 Q CA 1.629 57.471 55.803 0.064 0.000 0.844 185 Q CB -0.032 28.724 28.738 0.029 0.000 0.898 185 Q HN 0.498 nan 8.270 nan 0.000 0.426 186 I N -0.105 120.524 120.570 0.097 0.000 2.163 186 I HA -0.312 4.133 4.170 0.458 0.000 0.243 186 I C 2.405 178.573 176.117 0.085 0.000 1.085 186 I CA 1.477 62.804 61.300 0.046 0.000 1.347 186 I CB -0.362 37.646 38.000 0.014 0.000 1.044 186 I HN 0.338 nan 8.210 nan 0.000 0.408 187 H N 0.300 119.432 119.070 0.103 0.000 2.321 187 H HA -0.175 4.655 4.556 0.458 0.000 0.300 187 H C 2.335 177.798 175.328 0.224 0.000 1.087 187 H CA 1.828 58.018 56.048 0.237 0.000 1.319 187 H CB -0.373 29.531 29.762 0.237 0.000 1.379 187 H HN 0.341 nan 8.280 nan 0.000 0.501 188 C N -0.411 118.990 119.300 0.168 0.000 2.425 188 C HA -0.100 4.635 4.460 0.458 0.000 0.277 188 C C 2.651 177.672 174.990 0.052 0.000 1.280 188 C CA 1.359 60.444 59.018 0.112 0.000 1.744 188 C CB -1.076 26.732 27.740 0.113 0.000 1.989 188 C HN 0.722 nan 8.230 nan 0.000 0.491 189 H N 0.582 119.643 119.070 -0.015 0.000 2.326 189 H HA -0.101 4.730 4.556 0.458 0.000 0.301 189 H C 2.325 177.603 175.328 -0.083 0.000 1.081 189 H CA 1.657 57.674 56.048 -0.052 0.000 1.334 189 H CB -0.152 29.574 29.762 -0.060 0.000 1.385 189 H HN 0.298 nan 8.280 nan 0.000 0.504 190 Q N 0.169 119.904 119.800 -0.109 0.000 2.181 190 Q HA -0.144 4.471 4.340 0.458 0.000 0.205 190 Q C 2.570 178.479 176.000 -0.152 0.000 0.980 190 Q CA 1.448 57.148 55.803 -0.172 0.000 0.862 190 Q CB -0.538 28.032 28.738 -0.280 0.000 0.905 190 Q HN 0.684 nan 8.270 nan 0.000 0.429 191 S N 0.603 116.207 115.700 -0.160 0.000 2.399 191 S HA -0.118 4.627 4.470 0.458 0.000 0.231 191 S C 1.967 176.362 174.600 -0.342 0.000 1.022 191 S CA 1.185 59.209 58.200 -0.293 0.000 0.983 191 S CB -0.628 62.331 63.200 -0.402 0.000 0.803 191 S HN 0.569 nan 8.310 nan 0.000 0.480 192 I N 0.231 120.617 120.570 -0.306 0.000 3.030 192 I HA 0.165 4.610 4.170 0.458 0.000 0.270 192 I C 1.980 177.943 176.117 -0.257 0.000 1.211 192 I CA 0.663 61.791 61.300 -0.287 0.000 1.479 192 I CB -0.281 37.574 38.000 -0.242 0.000 1.105 192 I HN 0.296 nan 8.210 nan 0.000 0.447 193 V N -0.733 119.013 119.914 -0.280 0.000 3.647 193 V HA 0.499 4.894 4.120 0.458 0.000 0.279 193 V C 1.232 177.271 176.094 -0.093 0.000 1.314 193 V CA -0.104 62.085 62.300 -0.184 0.000 1.125 193 V CB -1.066 30.636 31.823 -0.201 0.000 0.907 193 V HN 0.295 nan 8.190 nan 0.000 0.434 194 A N 0.950 123.718 122.820 -0.086 0.000 2.409 194 A HA 0.402 4.997 4.320 0.458 0.000 0.267 194 A C 0.274 177.903 177.584 0.075 0.000 1.127 194 A CA -0.211 51.832 52.037 0.009 0.000 0.795 194 A CB -0.322 18.694 19.000 0.026 0.000 1.061 194 A HN 0.665 nan 8.150 nan 0.000 0.502 195 E N 3.556 123.794 120.200 0.064 0.000 2.366 195 E HA 0.210 4.835 4.350 0.458 0.000 0.266 195 E C -2.113 174.527 176.600 0.066 0.000 1.015 195 E CA -1.264 55.172 56.400 0.059 0.000 0.906 195 E CB 0.375 30.094 29.700 0.033 0.000 0.979 195 E HN 0.498 nan 8.360 nan 0.000 0.443 196 P HA 0.080 nan 4.420 nan 0.000 0.274 196 P C -0.656 176.575 177.300 -0.115 0.000 1.231 196 P CA 0.057 63.067 63.100 -0.151 0.000 0.790 196 P CB 0.763 32.325 31.700 -0.230 0.000 0.951 197 L N 0.407 121.540 121.223 -0.150 0.000 2.304 197 L HA 0.461 5.076 4.340 0.458 0.000 0.268 197 L C 1.103 177.941 176.870 -0.053 0.000 1.010 197 L CA -1.041 53.761 54.840 -0.063 0.000 0.813 197 L CB 1.454 43.500 42.059 -0.022 0.000 1.315 197 L HN 0.416 nan 8.230 nan 0.000 0.445 198 S N -0.937 114.754 115.700 -0.015 0.000 2.580 198 S HA 0.047 4.792 4.470 0.458 0.000 0.266 198 S C 0.769 175.362 174.600 -0.012 0.000 1.354 198 S CA -0.302 57.890 58.200 -0.013 0.000 1.008 198 S CB 0.819 64.018 63.200 -0.001 0.000 0.898 198 S HN 0.687 nan 8.310 nan 0.000 0.555 199 E N 1.146 121.337 120.200 -0.015 0.000 2.110 199 E HA -0.151 4.474 4.350 0.458 0.000 0.193 199 E C 2.339 178.938 176.600 -0.001 0.000 0.988 199 E CA 1.321 57.713 56.400 -0.012 0.000 0.804 199 E CB -0.486 29.206 29.700 -0.014 0.000 0.745 199 E HN 0.824 nan 8.360 nan 0.000 0.458 200 A N 1.180 124.000 122.820 0.000 0.000 1.898 200 A HA -0.223 4.372 4.320 0.458 0.000 0.216 200 A C 2.043 179.631 177.584 0.007 0.000 1.181 200 A CA 1.280 53.317 52.037 0.000 0.000 0.620 200 A CB -0.404 18.593 19.000 -0.004 0.000 0.819 200 A HN 0.177 nan 8.150 nan 0.000 0.442 201 Q N -0.879 118.936 119.800 0.025 0.000 2.119 201 Q HA -0.112 4.503 4.340 0.458 0.000 0.201 201 Q C 2.147 178.229 176.000 0.138 0.000 0.972 201 Q CA 1.846 57.689 55.803 0.067 0.000 0.847 201 Q CB -0.369 28.431 28.738 0.104 0.000 0.903 201 Q HN 0.661 nan 8.270 nan 0.000 0.433 202 T N 1.448 116.057 114.554 0.090 0.000 2.746 202 T HA -0.149 4.476 4.350 0.458 0.000 0.267 202 T C 1.708 176.456 174.700 0.080 0.000 1.039 202 T CA 0.958 63.109 62.100 0.085 0.000 1.142 202 T CB -0.258 68.615 68.868 0.008 0.000 0.866 202 T HN 0.113 nan 8.240 nan 0.000 0.444 203 L N 1.517 122.763 121.223 0.039 0.000 2.012 203 L HA -0.067 4.549 4.340 0.458 0.000 0.210 203 L C 2.461 179.338 176.870 0.012 0.000 1.073 203 L CA 1.942 56.796 54.840 0.024 0.000 0.748 203 L CB -0.796 41.267 42.059 0.007 0.000 0.891 203 L HN 0.316 nan 8.230 nan 0.000 0.431 204 E N -1.520 118.666 120.200 -0.023 0.000 2.038 204 E HA -0.292 4.333 4.350 0.458 0.000 0.195 204 E C 2.172 178.700 176.600 -0.122 0.000 1.000 204 E CA 1.576 57.917 56.400 -0.099 0.000 0.803 204 E CB -0.240 29.352 29.700 -0.180 0.000 0.750 204 E HN 0.643 nan 8.360 nan 0.000 0.448 205 H N 0.071 119.152 119.070 0.018 0.000 2.352 205 H HA -0.118 4.713 4.556 0.458 0.000 0.299 205 H C 2.368 177.723 175.328 0.045 0.000 1.097 205 H CA 1.655 57.721 56.048 0.030 0.000 1.311 205 H CB -0.259 29.520 29.762 0.029 0.000 1.377 205 H HN 0.211 nan 8.280 nan 0.000 0.504 206 R N 0.711 121.301 120.500 0.149 0.000 2.083 206 R HA -0.158 4.457 4.340 0.458 0.000 0.237 206 R C 2.181 178.539 176.300 0.096 0.000 1.137 206 R CA 1.421 57.587 56.100 0.110 0.000 0.951 206 R CB 0.182 30.527 30.300 0.075 0.000 0.851 206 R HN 0.259 nan 8.270 nan 0.000 0.434 207 Q N -0.666 119.174 119.800 0.065 0.000 2.124 207 Q HA -0.070 4.545 4.340 0.458 0.000 0.202 207 Q C 2.076 178.133 176.000 0.095 0.000 0.977 207 Q CA 1.636 57.475 55.803 0.061 0.000 0.850 207 Q CB -0.507 28.242 28.738 0.018 0.000 0.901 207 Q HN 0.566 nan 8.270 nan 0.000 0.429 208 G N 0.775 109.624 108.800 0.082 0.000 2.422 208 G HA2 -0.317 3.919 3.960 0.458 0.000 0.218 208 G HA3 -0.317 3.919 3.960 0.458 0.000 0.218 208 G C 1.383 176.399 174.900 0.193 0.000 1.146 208 G CA 0.884 46.056 45.100 0.121 0.000 0.769 208 G HN 0.407 nan 8.290 nan 0.000 0.547 209 Q N -0.257 119.649 119.800 0.176 0.000 2.123 209 Q HA 0.032 4.647 4.340 0.458 0.000 0.199 209 Q C 2.519 178.673 176.000 0.256 0.000 0.966 209 Q CA 0.692 56.621 55.803 0.210 0.000 0.845 209 Q CB -0.172 28.685 28.738 0.198 0.000 0.907 209 Q HN 0.549 nan 8.270 nan 0.000 0.439 210 I N 0.091 120.776 120.570 0.192 0.000 2.179 210 I HA -0.297 4.148 4.170 0.458 0.000 0.242 210 I C 2.375 178.595 176.117 0.171 0.000 1.088 210 I CA 1.581 62.976 61.300 0.159 0.000 1.357 210 I CB -0.382 37.686 38.000 0.112 0.000 1.051 210 I HN 0.370 nan 8.210 nan 0.000 0.409 211 H N 0.129 119.255 119.070 0.093 0.000 2.353 211 H HA -0.287 4.544 4.556 0.460 0.000 0.300 211 H C 2.148 177.519 175.328 0.073 0.000 1.090 211 H CA 2.006 58.090 56.048 0.061 0.000 1.327 211 H CB -0.395 29.394 29.762 0.045 0.000 1.383 211 H HN 0.377 nan 8.280 nan 0.000 0.508 212 Y N 0.071 120.355 120.300 -0.027 0.000 2.114 212 Y HA -0.335 4.490 4.550 0.458 0.000 0.282 212 Y C 2.605 178.423 175.900 -0.136 0.000 1.165 212 Y CA 2.020 60.061 58.100 -0.098 0.000 1.148 212 Y CB -0.855 37.626 38.460 0.035 0.000 0.972 212 Y HN 0.362 nan 8.280 nan 0.000 0.504 213 C N 0.355 119.768 119.300 0.188 0.000 2.429 213 C HA -0.202 4.533 4.460 0.458 0.000 0.277 213 C C 2.623 177.517 174.990 -0.160 0.000 1.262 213 C CA 1.427 60.508 59.018 0.104 0.000 1.733 213 C CB -1.177 26.732 27.740 0.282 0.000 2.010 213 C HN 0.638 nan 8.230 nan 0.000 0.483 214 Q N -0.072 119.643 119.800 -0.141 0.000 2.084 214 Q HA -0.213 4.402 4.340 0.458 0.000 0.202 214 Q C 2.463 178.267 176.000 -0.328 0.000 0.978 214 Q CA 1.328 57.018 55.803 -0.188 0.000 0.844 214 Q CB -0.183 28.484 28.738 -0.118 0.000 0.898 214 Q HN 0.671 nan 8.270 nan 0.000 0.426 215 Q N 0.221 119.755 119.800 -0.443 0.000 2.079 215 Q HA -0.137 4.478 4.340 0.458 0.000 0.200 215 Q C 2.076 177.653 176.000 -0.705 0.000 0.974 215 Q CA 1.052 56.581 55.803 -0.456 0.000 0.840 215 Q CB -0.141 28.341 28.738 -0.426 0.000 0.898 215 Q HN 0.446 nan 8.270 nan 0.000 0.430 216 Q N 0.671 119.924 119.800 -0.912 0.000 2.181 216 Q HA -0.159 4.456 4.340 0.458 0.000 0.205 216 Q C 1.826 177.094 176.000 -1.220 0.000 0.980 216 Q CA 1.094 56.060 55.803 -1.395 0.000 0.862 216 Q CB -0.091 27.412 28.738 -2.059 0.000 0.905 216 Q HN 0.544 nan 8.270 nan 0.000 0.429 217 Q N 0.124 119.460 119.800 -0.773 0.000 2.437 217 Q HA -0.068 4.547 4.340 0.458 0.000 0.210 217 Q C 1.170 176.896 176.000 -0.457 0.000 0.972 217 Q CA 0.589 56.131 55.803 -0.435 0.000 0.903 217 Q CB 0.128 28.731 28.738 -0.224 0.000 0.967 217 Q HN 0.242 nan 8.270 nan 0.000 0.486 218 K N 0.501 120.495 120.400 -0.677 0.000 2.444 218 K HA 0.019 4.614 4.320 0.458 0.000 0.193 218 K C 0.267 176.423 176.600 -0.740 0.000 1.024 218 K CA -0.188 55.751 56.287 -0.581 0.000 1.077 218 K CB 0.149 32.378 32.500 -0.452 0.000 0.833 218 K HN -0.001 nan 8.250 nan 0.000 0.517 219 N N 2.303 120.413 118.700 -0.984 0.000 2.400 219 N HA -0.042 4.973 4.740 0.458 0.000 0.267 219 N C -0.175 175.232 175.510 -0.172 0.000 1.208 219 N CA 0.303 53.005 53.050 -0.581 0.000 0.951 219 N CB 0.678 38.827 38.487 -0.563 0.000 1.227 219 N HN -0.004 nan 8.380 nan 0.000 0.488 220 D N 2.444 122.825 120.400 -0.033 0.000 2.348 220 D HA -0.056 4.859 4.640 0.458 0.000 0.216 220 D C 1.263 177.593 176.300 0.051 0.000 0.970 220 D CA 0.659 54.666 54.000 0.012 0.000 0.889 220 D CB 0.492 41.313 40.800 0.035 0.000 0.912 220 D HN 0.457 nan 8.370 nan 0.000 0.524 221 K N 0.117 120.569 120.400 0.086 0.000 2.025 221 K HA -0.025 4.570 4.320 0.458 0.000 0.207 221 K C 2.058 178.708 176.600 0.083 0.000 1.049 221 K CA 0.885 57.228 56.287 0.095 0.000 0.933 221 K CB -0.933 31.643 32.500 0.127 0.000 0.714 221 K HN 0.108 nan 8.250 nan 0.000 0.438 222 T N 1.332 115.937 114.554 0.085 0.000 2.708 222 T HA -0.137 4.488 4.350 0.458 0.000 0.266 222 T C 2.027 176.781 174.700 0.090 0.000 1.037 222 T CA 1.367 63.526 62.100 0.097 0.000 1.146 222 T CB -0.102 68.836 68.868 0.118 0.000 0.865 222 T HN 0.272 nan 8.240 nan 0.000 0.435 223 R N 0.737 121.276 120.500 0.065 0.000 2.081 223 R HA -0.032 4.583 4.340 0.458 0.000 0.235 223 R C 2.631 178.976 176.300 0.076 0.000 1.131 223 R CA 1.333 57.476 56.100 0.072 0.000 0.960 223 R CB -0.119 30.203 30.300 0.036 0.000 0.856 223 R HN 0.247 nan 8.270 nan 0.000 0.436 224 R N -0.070 120.465 120.500 0.059 0.000 2.075 224 R HA -0.087 4.528 4.340 0.458 0.000 0.232 224 R C 2.053 178.381 176.300 0.046 0.000 1.126 224 R CA 1.463 57.593 56.100 0.049 0.000 0.963 224 R CB -0.119 30.206 30.300 0.041 0.000 0.858 224 R HN 0.114 nan 8.270 nan 0.000 0.435 225 V N 1.480 121.425 119.914 0.053 0.000 2.295 225 V HA -0.271 4.124 4.120 0.458 0.000 0.246 225 V C 2.355 178.479 176.094 0.050 0.000 1.049 225 V CA 1.779 64.104 62.300 0.041 0.000 1.024 225 V CB -0.391 31.461 31.823 0.048 0.000 0.648 225 V HN 0.349 nan 8.190 nan 0.000 0.447 226 L N -0.470 120.813 121.223 0.100 0.000 2.046 226 L HA -0.188 4.427 4.340 0.458 0.000 0.208 226 L C 2.568 179.528 176.870 0.150 0.000 1.077 226 L CA 1.742 56.682 54.840 0.166 0.000 0.747 226 L CB -0.709 41.511 42.059 0.268 0.000 0.896 226 L HN 0.390 nan 8.230 nan 0.000 0.432 227 E N -0.035 120.236 120.200 0.119 0.000 2.106 227 E HA -0.169 4.456 4.350 0.458 0.000 0.192 227 E C 2.076 178.687 176.600 0.020 0.000 0.984 227 E CA 0.661 57.116 56.400 0.092 0.000 0.806 227 E CB 0.083 29.828 29.700 0.075 0.000 0.750 227 E HN 0.273 nan 8.360 nan 0.000 0.458 228 K N 0.238 120.634 120.400 -0.008 0.000 2.283 228 K HA -0.035 4.560 4.320 0.458 0.000 0.202 228 K C 1.712 178.231 176.600 -0.135 0.000 1.048 228 K CA 0.879 57.132 56.287 -0.056 0.000 0.948 228 K CB 0.033 32.506 32.500 -0.045 0.000 0.742 228 K HN 0.085 nan 8.250 nan 0.000 0.458 229 A N -1.221 121.480 122.820 -0.197 0.000 2.063 229 A HA 0.181 4.776 4.320 0.458 0.000 0.211 229 A C 1.333 178.480 177.584 -0.728 0.000 1.177 229 A CA 0.387 52.143 52.037 -0.468 0.000 0.759 229 A CB 0.099 18.766 19.000 -0.555 0.000 0.857 229 A HN 0.201 nan 8.150 nan 0.000 0.468 230 F N -1.492 118.223 119.950 -0.391 0.000 2.880 230 F HA 0.445 4.762 4.527 -0.350 0.000 0.346 230 F C 1.161 176.846 175.800 -0.193 0.000 1.054 230 F CA 0.512 58.203 58.000 -0.515 0.000 1.151 230 F CB 0.932 39.165 39.000 -1.278 0.000 1.066 230 F HN 0.421 nan 8.300 nan 0.000 0.566 231 G N 1.245 110.093 108.800 0.081 0.000 2.707 231 G HA2 -0.230 4.005 3.960 0.458 0.000 0.686 231 G HA3 -0.230 4.005 3.960 0.458 0.000 0.686 231 G C 0.365 175.370 174.900 0.176 0.000 1.315 231 G CA -0.050 45.115 45.100 0.109 0.000 0.832 231 G HN 0.278 nan 8.290 nan 0.000 0.573 232 E N 0.095 120.370 120.200 0.125 0.000 2.051 232 E HA -0.055 4.570 4.350 0.458 0.000 0.192 232 E C 2.744 179.426 176.600 0.137 0.000 0.991 232 E CA 2.122 58.592 56.400 0.116 0.000 0.799 232 E CB -0.267 29.477 29.700 0.073 0.000 0.748 232 E HN 1.147 nan 8.360 nan 0.000 0.449 233 A N 0.568 123.471 122.820 0.139 0.000 1.898 233 A HA -0.177 4.418 4.320 0.458 0.000 0.216 233 A C 1.919 179.600 177.584 0.162 0.000 1.181 233 A CA 1.296 53.406 52.037 0.121 0.000 0.620 233 A CB -1.235 17.826 19.000 0.103 0.000 0.819 233 A HN 0.696 nan 8.150 nan 0.000 0.442 234 W N 0.571 121.889 121.300 0.030 0.000 2.358 234 W HA -0.100 5.020 4.660 0.766 0.000 0.303 234 W C 2.399 178.914 176.519 -0.007 0.000 1.208 234 W CA 2.061 59.406 57.345 0.000 0.000 1.274 234 W CB 0.005 29.471 29.460 0.010 0.000 1.138 234 W HN 0.356 nan 8.180 nan 0.000 0.515 235 A N 0.173 123.272 122.820 0.465 0.000 1.902 235 A HA -0.258 4.337 4.320 0.458 0.000 0.217 235 A C 1.772 179.432 177.584 0.127 0.000 1.181 235 A CA 2.114 54.356 52.037 0.342 0.000 0.623 235 A CB -1.008 18.160 19.000 0.280 0.000 0.818 235 A HN 0.412 nan 8.150 nan 0.000 0.443 236 E N 0.327 120.574 120.200 0.079 0.000 2.072 236 E HA -0.157 4.468 4.350 0.458 0.000 0.191 236 E C 2.122 178.698 176.600 -0.040 0.000 0.985 236 E CA 1.515 57.927 56.400 0.020 0.000 0.801 236 E CB -0.294 29.418 29.700 0.019 0.000 0.750 236 E HN 0.593 nan 8.360 nan 0.000 0.452 237 R N -1.026 119.421 120.500 -0.089 0.000 2.081 237 R HA -0.161 4.454 4.340 0.458 0.000 0.235 237 R C 2.336 178.487 176.300 -0.249 0.000 1.131 237 R CA 1.561 57.556 56.100 -0.176 0.000 0.960 237 R CB -0.635 29.523 30.300 -0.237 0.000 0.856 237 R HN 0.300 nan 8.270 nan 0.000 0.436 238 Y N 1.092 121.094 120.300 -0.495 0.000 2.200 238 Y HA -0.142 4.699 4.550 0.485 0.000 0.290 238 Y C 2.387 178.124 175.900 -0.271 0.000 1.137 238 Y CA 1.511 59.281 58.100 -0.551 0.000 1.163 238 Y CB 0.040 37.978 38.460 -0.869 0.000 0.988 238 Y HN -0.066 nan 8.280 nan 0.000 0.518 239 M N -1.199 118.390 119.600 -0.017 0.000 2.175 239 M HA -0.176 4.580 4.480 0.458 0.000 0.264 239 M C 1.960 178.263 176.300 0.005 0.000 1.063 239 M CA 1.679 57.002 55.300 0.037 0.000 1.119 239 M CB -0.703 31.955 32.600 0.098 0.000 1.377 239 M HN 0.195 nan 8.290 nan 0.000 0.415 240 S N -0.391 115.280 115.700 -0.048 0.000 2.503 240 S HA 0.033 4.778 4.470 0.458 0.000 0.217 240 S C 1.759 176.300 174.600 -0.098 0.000 0.999 240 S CA 0.454 58.629 58.200 -0.042 0.000 0.914 240 S CB 0.165 63.339 63.200 -0.042 0.000 0.782 240 S HN 0.430 nan 8.310 nan 0.000 0.520 241 Q N 0.033 119.726 119.800 -0.178 0.000 2.431 241 Q HA 0.312 4.927 4.340 0.458 0.000 0.244 241 Q C 1.967 177.794 176.000 -0.287 0.000 0.880 241 Q CA 0.527 56.206 55.803 -0.206 0.000 0.954 241 Q CB -0.101 28.515 28.738 -0.203 0.000 1.105 241 Q HN 0.426 nan 8.270 nan 0.000 0.558 242 V N 0.509 120.159 119.914 -0.441 0.000 2.627 242 V HA 0.016 4.411 4.120 0.458 0.000 0.239 242 V C 2.197 178.008 176.094 -0.472 0.000 1.077 242 V CA 0.757 62.713 62.300 -0.573 0.000 1.103 242 V CB -0.246 30.948 31.823 -1.048 0.000 0.802 242 V HN 0.096 nan 8.190 nan 0.000 0.482 243 L N -1.275 119.634 121.223 -0.524 0.000 2.071 243 L HA 0.119 4.734 4.340 0.458 0.000 0.201 243 L C 0.776 177.291 176.870 -0.593 0.000 1.076 243 L CA 1.648 56.126 54.840 -0.602 0.000 0.755 243 L CB -0.080 41.511 42.059 -0.780 0.000 0.915 243 L HN 0.268 nan 8.230 nan 0.000 0.445 244 F N 0.558 120.519 119.950 0.020 0.000 2.542 244 F HA 0.155 4.957 4.527 0.459 0.000 0.323 244 F C -0.187 175.584 175.800 -0.048 0.000 1.411 244 F CA -1.452 56.602 58.000 0.091 0.000 1.124 244 F CB 0.306 39.353 39.000 0.078 0.000 1.331 244 F HN 0.061 nan 8.300 nan 0.000 0.560 245 D N 0.749 121.102 120.400 -0.079 0.000 2.390 245 D HA 0.077 4.992 4.640 0.458 0.000 0.249 245 D C -0.006 176.256 176.300 -0.063 0.000 1.144 245 D CA -0.046 53.888 54.000 -0.110 0.000 0.880 245 D CB 2.233 42.919 40.800 -0.190 0.000 1.182 245 D HN 0.032 nan 8.370 nan 0.000 0.451 246 V N 4.142 124.046 119.914 -0.017 0.000 2.389 246 V HA 0.106 4.502 4.120 0.458 0.000 0.264 246 V C 0.844 176.936 176.094 -0.005 0.000 1.049 246 V CA -0.801 61.507 62.300 0.013 0.000 0.932 246 V CB 0.318 32.153 31.823 0.019 0.000 1.011 246 V HN 0.474 nan 8.190 nan 0.000 0.475 247 I N 3.323 123.896 120.570 0.005 0.000 2.696 247 I HA 0.680 5.126 4.170 0.458 0.000 0.284 247 I C -0.142 175.984 176.117 0.016 0.000 1.129 247 I CA -0.016 61.287 61.300 0.005 0.000 1.410 247 I CB 0.854 38.865 38.000 0.017 0.000 1.399 247 I HN 0.613 nan 8.210 nan 0.000 0.579 248 Q N 0.000 119.805 119.800 0.008 0.000 2.315 248 Q HA 0.000 4.615 4.340 0.458 0.000 0.214 248 Q CA 0.000 55.807 55.803 0.006 0.000 1.022 248 Q CB 0.000 28.738 28.738 0.001 0.000 1.108 248 Q HN 0.000 nan 8.270 nan 0.000 0.481