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 2fbj_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVKLLESGGG LVQPGGSLKL ScAASGFDFS KYWMSWVRQA PGKGLEWIGE DATA SEQUENCE IHPDSGTINY TPSLKDKFII SRDNAKNSLY LQMSKVRSED TALYYcARLH DATA SEQUENCE YYGYNAYWGQ GTLVTVSAES ARNPTIYPLT LPPALSSDPV IIGcLIHDYF DATA SEQUENCE PSGTMNVTWG KSGKDITTVN FPPALASGGR YTMSNQLTLP AVEcPEGESV DATA SEQUENCE KcSVQHDSNP VQELDVNcSG 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.582 176.600 -0.029 0.000 1.382 1 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 1 E CB 0.000 29.703 29.700 0.004 0.000 0.812 2 V N 2.154 121.999 119.914 -0.116 0.000 2.617 2 V HA 0.038 4.195 4.120 0.061 0.000 0.304 2 V C 0.223 176.276 176.094 -0.068 0.000 1.040 2 V CA 0.893 63.085 62.300 -0.179 0.000 1.149 2 V CB 0.367 31.684 31.823 -0.843 0.000 0.914 2 V HN 0.536 nan 8.190 nan 0.000 0.487 3 K N 4.453 124.882 120.400 0.049 0.000 2.525 3 K HA 0.667 5.024 4.320 0.061 0.000 0.254 3 K C -2.038 174.611 176.600 0.082 0.000 0.934 3 K CA -0.722 55.591 56.287 0.044 0.000 0.802 3 K CB 1.443 33.951 32.500 0.014 0.000 1.295 3 K HN 0.408 nan 8.250 nan 0.000 0.433 4 L N 4.839 126.100 121.223 0.064 0.000 2.406 4 L HA 0.526 4.903 4.340 0.061 0.000 0.272 4 L C -1.224 175.665 176.870 0.033 0.000 0.980 4 L CA -0.544 54.324 54.840 0.046 0.000 0.831 4 L CB 1.393 43.484 42.059 0.053 0.000 1.253 4 L HN 0.698 nan 8.230 nan 0.000 0.406 5 L N 2.886 124.109 121.223 -0.000 0.000 2.406 5 L HA 0.426 4.803 4.340 0.061 0.000 0.270 5 L C -0.460 176.424 176.870 0.023 0.000 0.982 5 L CA -0.587 54.263 54.840 0.017 0.000 0.843 5 L CB 2.493 44.553 42.059 0.001 0.000 1.225 5 L HN 0.596 nan 8.230 nan 0.000 0.412 6 E N 2.110 122.351 120.200 0.067 0.000 2.313 6 E HA 0.543 4.930 4.350 0.061 0.000 0.272 6 E C -0.491 176.169 176.600 0.100 0.000 1.038 6 E CA -0.218 56.258 56.400 0.125 0.000 0.863 6 E CB 1.716 31.545 29.700 0.215 0.000 1.060 6 E HN 0.536 nan 8.360 nan 0.000 0.402 7 S N 0.081 115.848 115.700 0.112 0.000 2.638 7 S HA 0.765 5.272 4.470 0.061 0.000 0.274 7 S C 0.649 175.293 174.600 0.074 0.000 1.157 7 S CA -0.373 57.869 58.200 0.071 0.000 0.826 7 S CB 1.639 64.866 63.200 0.046 0.000 1.139 7 S HN 0.947 nan 8.310 nan 0.000 0.474 8 G N -0.401 108.421 108.800 0.036 0.000 2.213 8 G HA2 0.016 4.013 3.960 0.061 0.000 0.226 8 G HA3 0.016 4.013 3.960 0.061 0.000 0.226 8 G C 0.659 175.549 174.900 -0.016 0.000 0.992 8 G CA 0.099 45.207 45.100 0.014 0.000 0.632 8 G HN 1.544 nan 8.290 nan 0.000 0.511 9 G N -0.250 108.546 108.800 -0.007 0.000 2.606 9 G HA2 0.758 4.755 3.960 0.061 0.000 0.252 9 G HA3 0.758 4.755 3.960 0.061 0.000 0.252 9 G C 0.652 175.535 174.900 -0.027 0.000 1.206 9 G CA 1.095 46.184 45.100 -0.019 0.000 0.861 9 G HN 1.820 nan 8.290 nan 0.000 0.561 10 G N -1.199 107.582 108.800 -0.032 0.000 2.339 10 G HA2 0.215 4.212 3.960 0.061 0.000 0.275 10 G HA3 0.215 4.212 3.960 0.061 0.000 0.275 10 G C -1.058 173.819 174.900 -0.038 0.000 1.323 10 G CA -0.984 44.090 45.100 -0.043 0.000 0.927 10 G HN 0.749 nan 8.290 nan 0.000 0.486 11 L N 0.470 121.672 121.223 -0.035 0.000 2.367 11 L HA 0.642 5.018 4.340 0.061 0.000 0.275 11 L C 0.086 176.957 176.870 0.003 0.000 1.129 11 L CA -0.551 54.284 54.840 -0.009 0.000 0.839 11 L CB 1.224 43.291 42.059 0.013 0.000 1.133 11 L HN 0.543 nan 8.230 nan 0.000 0.453 12 V N 3.942 123.864 119.914 0.014 0.000 2.841 12 V HA 0.309 4.466 4.120 0.061 0.000 0.310 12 V C -0.547 175.560 176.094 0.022 0.000 1.090 12 V CA -0.602 61.700 62.300 0.003 0.000 0.930 12 V CB 2.375 34.182 31.823 -0.025 0.000 1.014 12 V HN 0.795 nan 8.190 nan 0.000 0.425 13 Q N 6.388 126.196 119.800 0.013 0.000 2.352 13 Q HA 0.410 4.787 4.340 0.061 0.000 0.260 13 Q C -2.494 173.510 176.000 0.007 0.000 0.976 13 Q CA -1.166 54.648 55.803 0.018 0.000 0.881 13 Q CB 1.347 30.090 28.738 0.008 0.000 1.235 13 Q HN 0.537 nan 8.270 nan 0.000 0.419 14 P HA 0.036 nan 4.420 nan 0.000 0.262 14 P C 0.111 177.404 177.300 -0.011 0.000 1.182 14 P CA 1.299 64.402 63.100 0.005 0.000 0.761 14 P CB 0.570 32.278 31.700 0.013 0.000 0.795 15 G N 1.868 110.654 108.800 -0.023 0.000 2.176 15 G HA2 -0.176 3.820 3.960 0.061 0.000 0.253 15 G HA3 -0.176 3.820 3.960 0.061 0.000 0.253 15 G C 0.657 175.530 174.900 -0.044 0.000 0.979 15 G CA -0.094 44.986 45.100 -0.034 0.000 0.641 15 G HN 0.880 nan 8.290 nan 0.000 0.530 16 G N -0.575 108.199 108.800 -0.043 0.000 2.588 16 G HA2 0.644 4.641 3.960 0.061 0.000 0.278 16 G HA3 0.644 4.641 3.960 0.061 0.000 0.278 16 G C -0.011 174.844 174.900 -0.075 0.000 1.307 16 G CA 0.697 45.767 45.100 -0.050 0.000 1.016 16 G HN 1.163 nan 8.290 nan 0.000 0.503 17 S N -1.147 114.506 115.700 -0.079 0.000 2.546 17 S HA 0.697 5.204 4.470 0.061 0.000 0.274 17 S C -0.665 173.877 174.600 -0.096 0.000 1.121 17 S CA -0.583 57.556 58.200 -0.102 0.000 0.887 17 S CB 1.707 64.849 63.200 -0.097 0.000 1.094 17 S HN 1.076 nan 8.310 nan 0.000 0.474 18 L N -0.445 120.707 121.223 -0.118 0.000 2.568 18 L HA 0.789 5.166 4.340 0.061 0.000 0.257 18 L C -1.688 175.111 176.870 -0.118 0.000 1.024 18 L CA -0.883 53.893 54.840 -0.108 0.000 0.854 18 L CB 2.156 44.151 42.059 -0.108 0.000 1.460 18 L HN 0.640 nan 8.230 nan 0.000 0.409 19 K N 1.942 122.289 120.400 -0.088 0.000 2.376 19 K HA 0.650 5.006 4.320 0.061 0.000 0.257 19 K C -1.714 174.865 176.600 -0.035 0.000 0.939 19 K CA -0.638 55.610 56.287 -0.065 0.000 0.809 19 K CB 1.829 34.301 32.500 -0.045 0.000 1.121 19 K HN 0.610 nan 8.250 nan 0.000 0.425 20 L N 1.902 123.089 121.223 -0.060 0.000 2.344 20 L HA 0.488 4.865 4.340 0.061 0.000 0.272 20 L C -0.528 176.469 176.870 0.211 0.000 1.035 20 L CA 0.010 54.843 54.840 -0.011 0.000 0.807 20 L CB 1.992 43.912 42.059 -0.232 0.000 1.237 20 L HN 0.635 nan 8.230 nan 0.000 0.442 21 S N 0.166 116.029 115.700 0.271 0.000 2.542 21 S HA 0.614 5.121 4.470 0.061 0.000 0.293 21 S C -1.378 173.351 174.600 0.216 0.000 1.089 21 S CA -0.644 57.706 58.200 0.250 0.000 0.961 21 S CB 1.846 65.164 63.200 0.196 0.000 1.062 21 S HN 0.709 nan 8.310 nan 0.000 0.483 22 c N 2.794 121.414 118.600 0.033 0.000 2.442 22 c HA 0.820 5.427 4.570 0.061 0.000 0.335 22 c C -0.000 173.964 174.090 -0.210 0.000 1.134 22 c CA -0.426 55.857 56.329 -0.075 0.000 1.344 22 c CB -0.943 41.422 42.510 -0.240 0.000 1.956 22 c HN 0.990 nan 8.230 nan 0.000 0.438 23 A N 4.731 127.452 122.820 -0.166 0.000 2.289 23 A HA 0.813 5.170 4.320 0.061 0.000 0.298 23 A C 0.211 177.655 177.584 -0.233 0.000 1.208 23 A CA 0.151 52.048 52.037 -0.233 0.000 0.845 23 A CB 0.573 19.485 19.000 -0.148 0.000 1.125 23 A HN 1.902 nan 8.150 nan 0.000 0.517 24 A N 2.472 125.063 122.820 -0.382 0.000 2.330 24 A HA 0.838 5.195 4.320 0.061 0.000 0.327 24 A C 0.109 177.448 177.584 -0.409 0.000 1.155 24 A CA 0.047 51.886 52.037 -0.329 0.000 0.803 24 A CB 0.942 19.729 19.000 -0.355 0.000 1.208 24 A HN 1.918 nan 8.150 nan 0.000 0.477 25 S N 0.180 115.703 115.700 -0.294 0.000 2.579 25 S HA 0.748 5.255 4.470 0.061 0.000 0.272 25 S C 0.395 174.913 174.600 -0.137 0.000 1.141 25 S CA -0.012 58.038 58.200 -0.251 0.000 0.843 25 S CB 1.289 64.405 63.200 -0.140 0.000 1.122 25 S HN 2.607 nan 8.310 nan 0.000 0.468 26 G N 0.298 109.031 108.800 -0.111 0.000 2.141 26 G HA2 -0.092 3.905 3.960 0.061 0.000 0.242 26 G HA3 -0.092 3.905 3.960 0.061 0.000 0.242 26 G C -0.261 174.708 174.900 0.115 0.000 0.982 26 G CA 0.467 45.571 45.100 0.007 0.000 0.662 26 G HN 1.947 nan 8.290 nan 0.000 0.527 27 F N -1.584 118.331 119.950 -0.059 0.000 2.686 27 F HA 0.696 5.260 4.527 0.061 0.000 0.311 27 F C -0.886 174.951 175.800 0.062 0.000 1.128 27 F CA -1.589 56.396 58.000 -0.025 0.000 0.946 27 F CB 1.008 39.914 39.000 -0.156 0.000 1.336 27 F HN -0.014 nan 8.300 nan 0.000 0.457 28 D N 2.072 122.613 120.400 0.234 0.000 2.422 28 D HA 0.100 4.777 4.640 0.061 0.000 0.227 28 D C 0.678 177.146 176.300 0.280 0.000 1.190 28 D CA -0.365 53.728 54.000 0.155 0.000 0.905 28 D CB 0.147 41.036 40.800 0.149 0.000 1.034 28 D HN 0.554 nan 8.370 nan 0.000 0.507 29 F N 3.556 123.424 119.950 -0.137 0.000 2.120 29 F HA -0.260 4.304 4.527 0.061 0.000 0.300 29 F C 2.361 178.226 175.800 0.109 0.000 1.095 29 F CA 2.108 60.058 58.000 -0.084 0.000 1.249 29 F CB -0.410 38.412 39.000 -0.296 0.000 0.995 29 F HN 0.445 nan 8.300 nan 0.000 0.480 30 S N -0.184 115.528 115.700 0.021 0.000 2.465 30 S HA -0.217 4.290 4.470 0.061 0.000 0.241 30 S C 1.621 176.141 174.600 -0.134 0.000 1.000 30 S CA 1.316 59.468 58.200 -0.081 0.000 0.964 30 S CB -0.748 62.459 63.200 0.012 0.000 0.763 30 S HN 0.655 nan 8.310 nan 0.000 0.512 31 K N -0.620 119.737 120.400 -0.073 0.000 2.361 31 K HA 0.212 4.568 4.320 0.061 0.000 0.194 31 K C -0.549 175.829 176.600 -0.370 0.000 1.032 31 K CA 0.080 56.232 56.287 -0.225 0.000 1.048 31 K CB 0.095 32.426 32.500 -0.282 0.000 0.842 31 K HN 0.440 nan 8.250 nan 0.000 0.526 32 Y N -0.273 119.923 120.300 -0.174 0.000 2.446 32 Y HA 0.256 4.843 4.550 0.062 0.000 0.338 32 Y C -0.158 175.611 175.900 -0.218 0.000 1.055 32 Y CA -1.491 56.525 58.100 -0.141 0.000 1.101 32 Y CB 0.783 39.218 38.460 -0.043 0.000 1.221 32 Y HN -0.085 nan 8.280 nan 0.000 0.460 33 W N 3.947 125.186 121.300 -0.102 0.000 2.216 33 W HA 0.379 5.076 4.660 0.061 0.000 0.326 33 W C -0.500 175.966 176.519 -0.088 0.000 1.319 33 W CA -0.153 57.117 57.345 -0.126 0.000 1.213 33 W CB 0.400 29.788 29.460 -0.119 0.000 1.171 33 W HN 0.135 nan 8.180 nan 0.000 0.557 34 M N 2.793 122.453 119.600 0.101 0.000 2.530 34 M HA 0.438 4.955 4.480 0.061 0.000 0.307 34 M C -0.151 176.153 176.300 0.007 0.000 1.161 34 M CA -0.908 54.393 55.300 0.000 0.000 0.903 34 M CB 1.757 34.318 32.600 -0.065 0.000 1.711 34 M HN 0.460 nan 8.290 nan 0.000 0.451 35 S N 0.226 115.861 115.700 -0.108 0.000 2.661 35 S HA 0.824 5.330 4.470 0.061 0.000 0.285 35 S C -1.972 172.471 174.600 -0.261 0.000 1.138 35 S CA -0.789 57.367 58.200 -0.072 0.000 0.855 35 S CB 1.838 65.125 63.200 0.146 0.000 1.136 35 S HN 0.676 nan 8.310 nan 0.000 0.484 36 W N 0.440 121.676 121.300 -0.106 0.000 2.702 36 W HA 0.720 5.416 4.660 0.061 0.000 0.331 36 W C -1.023 175.456 176.519 -0.067 0.000 1.049 36 W CA -0.552 56.758 57.345 -0.058 0.000 1.230 36 W CB 2.141 31.571 29.460 -0.050 0.000 1.408 36 W HN 0.626 nan 8.180 nan 0.000 0.492 37 V N 3.291 123.404 119.914 0.332 0.000 2.962 37 V HA 0.667 4.823 4.120 0.061 0.000 0.313 37 V C -0.359 175.947 176.094 0.352 0.000 1.099 37 V CA -1.340 61.153 62.300 0.322 0.000 0.971 37 V CB 2.073 34.106 31.823 0.350 0.000 1.028 37 V HN 0.599 nan 8.190 nan 0.000 0.430 38 R N 2.321 122.928 120.500 0.178 0.000 2.837 38 R HA 0.839 5.216 4.340 0.061 0.000 0.271 38 R C -1.226 175.107 176.300 0.055 0.000 0.993 38 R CA -0.891 55.154 56.100 -0.093 0.000 0.931 38 R CB 2.314 32.266 30.300 -0.579 0.000 1.206 38 R HN 0.654 nan 8.270 nan 0.000 0.474 39 Q N 1.772 121.560 119.800 -0.021 0.000 2.309 39 Q HA 0.462 4.838 4.340 0.061 0.000 0.254 39 Q C -1.572 174.418 176.000 -0.016 0.000 0.938 39 Q CA -0.563 55.278 55.803 0.063 0.000 0.789 39 Q CB 2.232 31.105 28.738 0.225 0.000 1.313 39 Q HN 0.873 nan 8.270 nan 0.000 0.438 40 A N 4.589 127.411 122.820 0.004 0.000 2.371 40 A HA 0.568 4.925 4.320 0.061 0.000 0.257 40 A C -2.331 175.279 177.584 0.044 0.000 1.089 40 A CA -1.214 50.837 52.037 0.023 0.000 0.794 40 A CB -0.062 18.964 19.000 0.044 0.000 1.029 40 A HN 0.568 nan 8.150 nan 0.000 0.488 41 P HA 0.197 nan 4.420 nan 0.000 0.258 41 P C 0.984 178.322 177.300 0.064 0.000 1.187 41 P CA 1.957 65.093 63.100 0.061 0.000 0.767 41 P CB 0.323 32.070 31.700 0.078 0.000 0.770 42 G N 2.075 110.910 108.800 0.058 0.000 2.184 42 G HA2 -0.259 3.737 3.960 0.061 0.000 0.264 42 G HA3 -0.259 3.737 3.960 0.061 0.000 0.264 42 G C 0.396 175.326 174.900 0.049 0.000 0.975 42 G CA 0.046 45.178 45.100 0.054 0.000 0.642 42 G HN 0.509 nan 8.290 nan 0.000 0.536 43 K N 0.119 120.549 120.400 0.051 0.000 2.416 43 K HA 0.610 4.966 4.320 0.061 0.000 0.244 43 K C 1.125 177.756 176.600 0.051 0.000 1.044 43 K CA -0.112 56.205 56.287 0.051 0.000 0.972 43 K CB 1.082 33.615 32.500 0.054 0.000 1.286 43 K HN 0.203 nan 8.250 nan 0.000 0.500 44 G N 0.204 109.036 108.800 0.053 0.000 2.525 44 G HA2 0.358 4.355 3.960 0.061 0.000 0.287 44 G HA3 0.358 4.355 3.960 0.061 0.000 0.287 44 G C -0.862 174.085 174.900 0.078 0.000 1.350 44 G CA -0.536 44.597 45.100 0.054 0.000 1.039 44 G HN 0.183 nan 8.290 nan 0.000 0.513 45 L N 0.306 121.581 121.223 0.088 0.000 2.349 45 L HA 0.411 4.788 4.340 0.061 0.000 0.275 45 L C 0.345 177.306 176.870 0.151 0.000 1.115 45 L CA -0.172 54.751 54.840 0.138 0.000 0.820 45 L CB 1.236 43.377 42.059 0.137 0.000 1.135 45 L HN 0.621 nan 8.230 nan 0.000 0.445 46 E N 2.773 123.078 120.200 0.174 0.000 2.241 46 E HA 0.121 4.508 4.350 0.061 0.000 0.263 46 E C -1.608 175.136 176.600 0.241 0.000 0.882 46 E CA -0.771 55.736 56.400 0.179 0.000 0.769 46 E CB 0.994 30.764 29.700 0.117 0.000 1.185 46 E HN 0.518 nan 8.360 nan 0.000 0.415 47 W N 5.798 127.135 121.300 0.062 0.000 2.216 47 W HA 0.230 4.926 4.660 0.061 0.000 0.326 47 W C 0.074 176.610 176.519 0.029 0.000 1.319 47 W CA -0.012 57.364 57.345 0.053 0.000 1.213 47 W CB 0.546 30.034 29.460 0.047 0.000 1.171 47 W HN 0.662 nan 8.180 nan 0.000 0.557 48 I N 3.532 123.876 120.570 -0.376 0.000 2.681 48 I HA 0.420 4.627 4.170 0.061 0.000 0.247 48 I C 1.378 177.019 176.117 -0.794 0.000 1.091 48 I CA 0.887 61.898 61.300 -0.481 0.000 1.442 48 I CB -0.431 37.281 38.000 -0.481 0.000 1.219 48 I HN 0.544 nan 8.210 nan 0.000 0.451 49 G N 0.491 108.546 108.800 -1.241 0.000 2.315 49 G HA2 0.371 4.368 3.960 0.061 0.000 0.294 49 G HA3 0.371 4.368 3.960 0.061 0.000 0.294 49 G C -1.897 172.581 174.900 -0.703 0.000 1.300 49 G CA -0.605 43.647 45.100 -1.413 0.000 0.843 49 G HN 0.248 nan 8.290 nan 0.000 0.527 50 E N -1.511 118.490 120.200 -0.331 0.000 2.416 50 E HA 0.797 5.184 4.350 0.061 0.000 0.273 50 E C -1.507 175.142 176.600 0.082 0.000 0.935 50 E CA -1.084 55.375 56.400 0.098 0.000 0.784 50 E CB 2.991 32.974 29.700 0.472 0.000 1.301 50 E HN 0.706 nan 8.360 nan 0.000 0.454 51 I N 1.221 121.873 120.570 0.135 0.000 2.533 51 I HA 0.238 4.445 4.170 0.061 0.000 0.290 51 I C -0.741 175.212 176.117 -0.274 0.000 1.056 51 I CA -0.884 60.405 61.300 -0.017 0.000 1.057 51 I CB 1.742 39.732 38.000 -0.016 0.000 1.240 51 I HN 0.704 nan 8.210 nan 0.000 0.423 52 H N 8.679 127.327 119.070 -0.704 0.000 2.790 52 H HA 0.217 4.809 4.556 0.061 0.000 0.358 52 H C -2.005 172.859 175.328 -0.773 0.000 1.103 52 H CA -1.238 54.002 56.048 -1.348 0.000 1.426 52 H CB 1.631 30.817 29.762 -0.959 0.000 1.424 52 H HN 0.403 nan 8.280 nan 0.000 0.599 53 P HA -0.138 nan 4.420 nan 0.000 0.217 53 P C 0.194 177.369 177.300 -0.207 0.000 1.148 53 P CA 1.519 64.315 63.100 -0.507 0.000 0.834 53 P CB 0.328 31.709 31.700 -0.532 0.000 0.783 54 D N -1.778 118.645 120.400 0.037 0.000 2.755 54 D HA 0.160 4.837 4.640 0.061 0.000 0.257 54 D C 0.136 176.431 176.300 -0.008 0.000 1.291 54 D CA -0.154 53.862 54.000 0.027 0.000 0.836 54 D CB 0.177 40.998 40.800 0.034 0.000 1.059 54 D HN -0.113 nan 8.370 nan 0.000 0.486 55 S N -0.539 115.143 115.700 -0.029 0.000 3.017 55 S HA -0.252 4.255 4.470 0.061 0.000 0.283 55 S C 1.724 176.275 174.600 -0.080 0.000 1.304 55 S CA 1.001 59.177 58.200 -0.041 0.000 1.224 55 S CB -1.030 62.172 63.200 0.003 0.000 1.480 55 S HN 0.619 nan 8.310 nan 0.000 0.698 56 G N 0.047 108.738 108.800 -0.182 0.000 2.422 56 G HA2 0.129 4.125 3.960 0.061 0.000 0.218 56 G HA3 0.129 4.125 3.960 0.061 0.000 0.218 56 G C 0.338 175.130 174.900 -0.180 0.000 1.140 56 G CA 1.325 46.294 45.100 -0.220 0.000 0.775 56 G HN 0.582 nan 8.290 nan 0.000 0.545 57 T N 0.590 115.027 114.554 -0.196 0.000 2.809 57 T HA 0.626 5.013 4.350 0.061 0.000 0.284 57 T C -0.805 173.907 174.700 0.021 0.000 0.992 57 T CA -0.259 61.820 62.100 -0.036 0.000 0.957 57 T CB 2.109 71.019 68.868 0.071 0.000 0.942 57 T HN 0.034 nan 8.240 nan 0.000 0.439 58 I N 3.416 124.012 120.570 0.043 0.000 2.447 58 I HA 0.391 4.598 4.170 0.061 0.000 0.287 58 I C -0.331 175.766 176.117 -0.034 0.000 1.023 58 I CA -0.737 60.540 61.300 -0.038 0.000 1.083 58 I CB 1.761 39.709 38.000 -0.088 0.000 1.245 58 I HN 0.543 nan 8.210 nan 0.000 0.434 59 N N 5.038 123.693 118.700 -0.074 0.000 2.361 59 N HA 0.651 5.428 4.740 0.061 0.000 0.302 59 N C -1.552 173.791 175.510 -0.279 0.000 1.074 59 N CA -0.612 52.455 53.050 0.028 0.000 0.850 59 N CB 1.701 40.348 38.487 0.268 0.000 1.228 59 N HN 0.358 nan 8.380 nan 0.000 0.491 60 Y N -0.487 119.821 120.300 0.013 0.000 2.605 60 Y HA 0.381 4.968 4.550 0.061 0.000 0.343 60 Y C 0.166 176.069 175.900 0.005 0.000 1.036 60 Y CA -0.955 57.065 58.100 -0.133 0.000 1.065 60 Y CB 1.615 40.056 38.460 -0.031 0.000 1.288 60 Y HN 0.296 nan 8.280 nan 0.000 0.481 61 T N 4.269 118.914 114.554 0.151 0.000 2.769 61 T HA 0.071 4.458 4.350 0.061 0.000 0.293 61 T C -1.838 172.986 174.700 0.207 0.000 0.931 61 T CA -0.923 61.331 62.100 0.256 0.000 1.139 61 T CB 0.687 69.695 68.868 0.233 0.000 0.881 61 T HN 0.409 nan 8.240 nan 0.000 0.532 62 P HA -0.234 nan 4.420 nan 0.000 0.218 62 P C 1.832 179.195 177.300 0.106 0.000 1.154 62 P CA 1.362 64.546 63.100 0.141 0.000 0.872 62 P CB 0.039 31.815 31.700 0.127 0.000 0.790 63 S N -1.176 114.593 115.700 0.115 0.000 2.402 63 S HA -0.084 4.423 4.470 0.061 0.000 0.229 63 S C 1.725 176.391 174.600 0.111 0.000 1.021 63 S CA 1.056 59.316 58.200 0.101 0.000 0.974 63 S CB -1.427 61.837 63.200 0.107 0.000 0.800 63 S HN 0.125 nan 8.310 nan 0.000 0.484 64 L N 0.517 121.828 121.223 0.147 0.000 2.567 64 L HA 0.285 4.661 4.340 0.061 0.000 0.225 64 L C 2.529 179.483 176.870 0.140 0.000 1.119 64 L CA 0.151 55.131 54.840 0.233 0.000 0.871 64 L CB -0.414 41.804 42.059 0.265 0.000 1.036 64 L HN 0.242 nan 8.230 nan 0.000 0.459 65 K N 1.158 121.549 120.400 -0.015 0.000 2.160 65 K HA -0.227 4.129 4.320 0.061 0.000 0.206 65 K C 0.708 177.148 176.600 -0.268 0.000 1.047 65 K CA 1.825 57.946 56.287 -0.278 0.000 0.930 65 K CB 0.052 32.482 32.500 -0.116 0.000 0.720 65 K HN 0.328 nan 8.250 nan 0.000 0.450 66 D N -0.313 120.019 120.400 -0.114 0.000 2.349 66 D HA -0.057 4.620 4.640 0.061 0.000 0.224 66 D C 1.062 177.288 176.300 -0.124 0.000 1.029 66 D CA 0.781 54.721 54.000 -0.100 0.000 0.879 66 D CB 0.358 41.126 40.800 -0.052 0.000 0.906 66 D HN 0.413 nan 8.370 nan 0.000 0.528 67 K N -1.546 118.766 120.400 -0.148 0.000 2.585 67 K HA 0.181 4.538 4.320 0.061 0.000 0.210 67 K C -0.440 175.885 176.600 -0.458 0.000 1.294 67 K CA -0.309 55.792 56.287 -0.309 0.000 1.025 67 K CB 0.254 32.522 32.500 -0.387 0.000 1.076 67 K HN -0.141 nan 8.250 nan 0.000 0.613 68 F N 1.374 121.248 119.950 -0.127 0.000 2.532 68 F HA 0.562 5.126 4.527 0.061 0.000 0.321 68 F C -0.485 175.289 175.800 -0.043 0.000 1.089 68 F CA -1.205 56.751 58.000 -0.073 0.000 0.926 68 F CB 1.730 40.731 39.000 0.003 0.000 1.168 68 F HN -0.194 nan 8.300 nan 0.000 0.459 69 I N 4.128 124.832 120.570 0.223 0.000 2.468 69 I HA 0.390 4.597 4.170 0.061 0.000 0.285 69 I C -0.808 175.468 176.117 0.265 0.000 1.039 69 I CA -0.229 61.218 61.300 0.245 0.000 1.074 69 I CB 1.644 39.709 38.000 0.107 0.000 1.228 69 I HN 0.399 nan 8.210 nan 0.000 0.436 70 I N 5.578 126.353 120.570 0.342 0.000 2.428 70 I HA 0.575 4.782 4.170 0.061 0.000 0.296 70 I C 0.217 176.467 176.117 0.222 0.000 0.985 70 I CA 0.059 61.502 61.300 0.238 0.000 1.260 70 I CB 1.586 39.662 38.000 0.126 0.000 1.389 70 I HN 0.710 nan 8.210 nan 0.000 0.484 71 S N 5.547 121.412 115.700 0.275 0.000 2.625 71 S HA 0.875 5.381 4.470 0.061 0.000 0.271 71 S C -0.901 173.915 174.600 0.359 0.000 1.161 71 S CA -1.086 57.277 58.200 0.271 0.000 0.820 71 S CB 2.460 65.805 63.200 0.241 0.000 1.137 71 S HN 0.796 nan 8.310 nan 0.000 0.470 72 R N -0.194 120.503 120.500 0.327 0.000 2.710 72 R HA 0.671 5.047 4.340 0.061 0.000 0.270 72 R C -0.578 175.923 176.300 0.335 0.000 1.021 72 R CA -0.700 55.597 56.100 0.327 0.000 0.889 72 R CB 0.829 31.291 30.300 0.271 0.000 1.243 72 R HN 0.610 nan 8.270 nan 0.000 0.464 73 D N -0.755 119.844 120.400 0.332 0.000 2.628 73 D HA 0.202 4.879 4.640 0.061 0.000 0.258 73 D C 0.100 176.531 176.300 0.219 0.000 1.165 73 D CA 0.980 55.135 54.000 0.258 0.000 0.991 73 D CB 0.473 41.429 40.800 0.260 0.000 1.104 73 D HN 0.698 nan 8.370 nan 0.000 0.438 74 N N -1.715 117.145 118.700 0.266 0.000 2.664 74 N HA -0.157 4.619 4.740 0.061 0.000 0.174 74 N C 0.972 176.564 175.510 0.137 0.000 1.639 74 N CA 1.238 54.467 53.050 0.298 0.000 2.889 74 N CB -1.457 37.144 38.487 0.189 0.000 1.294 74 N HN 0.235 nan 8.380 nan 0.000 0.929 75 A N 0.968 123.835 122.820 0.078 0.000 1.855 75 A HA -0.034 4.322 4.320 0.061 0.000 0.215 75 A C 1.865 179.442 177.584 -0.012 0.000 1.191 75 A CA 1.909 53.965 52.037 0.031 0.000 0.613 75 A CB -0.345 18.673 19.000 0.031 0.000 0.829 75 A HN 0.343 nan 8.150 nan 0.000 0.442 76 K N -0.757 119.634 120.400 -0.015 0.000 2.432 76 K HA 0.000 4.357 4.320 0.061 0.000 0.196 76 K C -0.199 176.273 176.600 -0.213 0.000 1.038 76 K CA 0.449 56.697 56.287 -0.064 0.000 0.986 76 K CB -0.248 32.263 32.500 0.018 0.000 0.782 76 K HN 0.609 nan 8.250 nan 0.000 0.485 77 N N 1.108 119.617 118.700 -0.319 0.000 2.721 77 N HA -0.140 4.637 4.740 0.061 0.000 0.249 77 N C -1.346 173.418 175.510 -1.244 0.000 1.072 77 N CA 0.233 52.788 53.050 -0.826 0.000 0.710 77 N CB -0.574 37.593 38.487 -0.533 0.000 0.993 77 N HN 0.070 nan 8.380 nan 0.000 0.547 78 S N 0.455 115.623 115.700 -0.886 0.000 2.513 78 S HA 0.660 5.166 4.470 0.061 0.000 0.299 78 S C -0.380 173.839 174.600 -0.635 0.000 1.087 78 S CA -0.834 56.904 58.200 -0.769 0.000 1.012 78 S CB 2.900 65.733 63.200 -0.612 0.000 1.044 78 S HN 0.303 nan 8.310 nan 0.000 0.485 79 L N 2.545 123.465 121.223 -0.506 0.000 2.334 79 L HA 0.720 5.097 4.340 0.061 0.000 0.276 79 L C -1.882 174.834 176.870 -0.257 0.000 1.014 79 L CA -0.284 54.470 54.840 -0.143 0.000 0.815 79 L CB 0.683 42.776 42.059 0.057 0.000 1.268 79 L HN 0.691 nan 8.230 nan 0.000 0.428 80 Y N 4.364 124.921 120.300 0.428 0.000 2.570 80 Y HA 0.741 5.328 4.550 0.061 0.000 0.345 80 Y C -0.958 175.101 175.900 0.265 0.000 1.014 80 Y CA -0.963 57.342 58.100 0.343 0.000 1.063 80 Y CB 1.948 40.501 38.460 0.154 0.000 1.272 80 Y HN 0.542 nan 8.280 nan 0.000 0.477 81 L N 2.234 123.482 121.223 0.042 0.000 2.439 81 L HA 0.530 4.907 4.340 0.061 0.000 0.270 81 L C -1.272 175.498 176.870 -0.166 0.000 0.972 81 L CA -0.518 54.121 54.840 -0.336 0.000 0.836 81 L CB 1.944 43.239 42.059 -1.273 0.000 1.255 81 L HN 0.718 nan 8.230 nan 0.000 0.404 82 Q N 4.710 124.476 119.800 -0.057 0.000 2.307 82 Q HA 0.708 5.085 4.340 0.061 0.000 0.262 82 Q C -1.513 174.416 176.000 -0.120 0.000 0.961 82 Q CA -0.143 55.613 55.803 -0.077 0.000 0.882 82 Q CB 1.474 30.187 28.738 -0.042 0.000 1.264 82 Q HN 0.708 nan 8.270 nan 0.000 0.446 83 M N 2.898 122.373 119.600 -0.209 0.000 2.167 83 M HA 0.367 4.884 4.480 0.061 0.000 0.333 83 M C 0.111 176.242 176.300 -0.282 0.000 1.030 83 M CA -0.448 54.631 55.300 -0.367 0.000 0.963 83 M CB 2.024 34.380 32.600 -0.405 0.000 1.589 83 M HN 0.655 nan 8.290 nan 0.000 0.431 84 S N 1.585 117.099 115.700 -0.310 0.000 2.452 84 S HA 0.133 4.640 4.470 0.061 0.000 0.225 84 S C 0.462 174.958 174.600 -0.173 0.000 1.057 84 S CA 0.596 58.673 58.200 -0.206 0.000 0.949 84 S CB 0.241 63.334 63.200 -0.178 0.000 0.836 84 S HN 0.608 nan 8.310 nan 0.000 0.518 85 K N 1.800 122.091 120.400 -0.183 0.000 2.954 85 K HA 0.381 4.737 4.320 0.061 0.000 0.171 85 K C -1.224 175.308 176.600 -0.112 0.000 1.079 85 K CA -0.152 56.062 56.287 -0.120 0.000 0.908 85 K CB 1.570 34.013 32.500 -0.095 0.000 1.142 85 K HN -0.045 nan 8.250 nan 0.000 0.613 86 V N 2.629 122.472 119.914 -0.118 0.000 2.625 86 V HA -0.108 4.049 4.120 0.061 0.000 0.305 86 V C 0.355 176.427 176.094 -0.037 0.000 1.055 86 V CA 0.752 62.999 62.300 -0.088 0.000 1.209 86 V CB -0.076 31.689 31.823 -0.097 0.000 0.877 86 V HN 0.461 nan 8.190 nan 0.000 0.489 87 R N 3.380 123.873 120.500 -0.011 0.000 2.787 87 R HA 0.367 4.744 4.340 0.061 0.000 0.271 87 R C 1.375 177.702 176.300 0.045 0.000 0.993 87 R CA -0.373 55.736 56.100 0.015 0.000 0.993 87 R CB 1.016 31.327 30.300 0.018 0.000 1.155 87 R HN 0.651 nan 8.270 nan 0.000 0.486 88 S N 0.948 116.678 115.700 0.050 0.000 2.402 88 S HA -0.168 4.339 4.470 0.061 0.000 0.233 88 S C 0.958 175.610 174.600 0.086 0.000 1.030 88 S CA 1.665 59.908 58.200 0.071 0.000 1.003 88 S CB 0.115 63.352 63.200 0.061 0.000 0.813 88 S HN 0.453 nan 8.310 nan 0.000 0.477 89 E N 1.582 121.830 120.200 0.080 0.000 2.204 89 E HA -0.078 4.308 4.350 0.061 0.000 0.195 89 E C 1.354 178.025 176.600 0.120 0.000 0.990 89 E CA 0.929 57.382 56.400 0.088 0.000 0.821 89 E CB -0.663 29.082 29.700 0.075 0.000 0.750 89 E HN 0.631 nan 8.360 nan 0.000 0.477 90 D N 0.774 121.257 120.400 0.138 0.000 2.355 90 D HA -0.011 4.666 4.640 0.061 0.000 0.218 90 D C -0.083 176.373 176.300 0.260 0.000 1.004 90 D CA 0.311 54.443 54.000 0.220 0.000 0.880 90 D CB -0.053 40.856 40.800 0.181 0.000 0.911 90 D HN 0.024 nan 8.370 nan 0.000 0.528 91 T N 1.705 116.368 114.554 0.181 0.000 2.792 91 T HA 0.373 4.760 4.350 0.061 0.000 0.286 91 T C 0.252 175.041 174.700 0.147 0.000 0.970 91 T CA 0.099 62.302 62.100 0.170 0.000 1.187 91 T CB 0.616 69.564 68.868 0.134 0.000 0.915 91 T HN 0.160 nan 8.240 nan 0.000 0.529 92 A N 3.545 126.462 122.820 0.163 0.000 2.544 92 A HA 0.588 4.945 4.320 0.061 0.000 0.291 92 A C -1.466 176.102 177.584 -0.026 0.000 1.055 92 A CA -1.044 50.984 52.037 -0.015 0.000 0.651 92 A CB 0.802 19.639 19.000 -0.273 0.000 1.296 92 A HN 0.683 nan 8.150 nan 0.000 0.431 93 L N 0.610 121.739 121.223 -0.157 0.000 2.305 93 L HA 0.517 4.894 4.340 0.061 0.000 0.281 93 L C -1.214 175.420 176.870 -0.393 0.000 1.085 93 L CA -0.359 54.349 54.840 -0.219 0.000 0.813 93 L CB 0.325 42.185 42.059 -0.332 0.000 1.157 93 L HN 0.655 nan 8.230 nan 0.000 0.436 94 Y N 2.307 122.521 120.300 -0.143 0.000 2.331 94 Y HA 0.458 5.045 4.550 0.061 0.000 0.338 94 Y C -0.508 175.474 175.900 0.136 0.000 0.976 94 Y CA -0.457 57.686 58.100 0.072 0.000 1.137 94 Y CB 1.037 39.562 38.460 0.108 0.000 1.172 94 Y HN 0.309 nan 8.280 nan 0.000 0.478 95 Y N 2.035 122.615 120.300 0.468 0.000 2.377 95 Y HA 0.529 5.116 4.550 0.061 0.000 0.339 95 Y C 0.253 176.227 175.900 0.123 0.000 1.011 95 Y CA -1.415 56.888 58.100 0.337 0.000 1.093 95 Y CB 1.137 39.840 38.460 0.405 0.000 1.201 95 Y HN 0.675 nan 8.280 nan 0.000 0.455 96 c N 0.834 119.404 118.600 -0.050 0.000 2.365 96 c HA 1.010 5.616 4.570 0.061 0.000 0.349 96 c C 0.084 173.975 174.090 -0.333 0.000 1.191 96 c CA -0.730 55.236 56.329 -0.607 0.000 2.114 96 c CB 0.225 42.097 42.510 -1.062 0.000 2.367 96 c HN 1.020 nan 8.230 nan 0.000 0.530 97 A N 2.248 124.801 122.820 -0.444 0.000 2.539 97 A HA 0.875 5.232 4.320 0.061 0.000 0.296 97 A C -0.527 176.848 177.584 -0.348 0.000 1.073 97 A CA -0.813 50.924 52.037 -0.500 0.000 0.700 97 A CB 1.166 19.587 19.000 -0.965 0.000 1.296 97 A HN 1.164 nan 8.150 nan 0.000 0.405 98 R N 1.805 122.117 120.500 -0.314 0.000 2.229 98 R HA 0.666 5.043 4.340 0.061 0.000 0.328 98 R C -1.504 174.670 176.300 -0.210 0.000 1.009 98 R CA -0.182 55.782 56.100 -0.227 0.000 0.864 98 R CB 0.281 30.357 30.300 -0.373 0.000 1.085 98 R HN 0.539 nan 8.270 nan 0.000 0.453 99 L N 3.904 125.095 121.223 -0.053 0.000 2.375 99 L HA 0.387 4.763 4.340 0.061 0.000 0.271 99 L C 0.579 177.553 176.870 0.174 0.000 1.107 99 L CA -0.424 54.405 54.840 -0.019 0.000 0.806 99 L CB 1.059 43.132 42.059 0.022 0.000 1.146 99 L HN 0.718 nan 8.230 nan 0.000 0.447 100 H N 0.341 119.341 119.070 -0.117 0.000 2.858 100 H HA 0.322 4.915 4.556 0.062 0.000 0.318 100 H C -1.024 174.212 175.328 -0.153 0.000 1.419 100 H CA -1.018 54.970 56.048 -0.100 0.000 1.373 100 H CB 1.399 31.201 29.762 0.067 0.000 1.915 100 H HN 0.324 nan 8.280 nan 0.000 0.704 101 Y N -0.164 120.226 120.300 0.150 0.000 2.683 101 Y HA -0.149 4.437 4.550 0.061 0.000 0.340 101 Y C 0.130 176.113 175.900 0.138 0.000 1.245 101 Y CA 0.500 58.600 58.100 0.000 0.000 1.485 101 Y CB -0.122 38.341 38.460 0.005 0.000 1.328 101 Y HN 0.597 nan 8.280 nan 0.000 0.603 102 Y N -0.552 119.798 120.300 0.084 0.000 4.729 102 Y HA -0.216 4.371 4.550 0.061 0.000 0.239 102 Y C 1.373 177.255 175.900 -0.030 0.000 1.043 102 Y CA 0.843 58.949 58.100 0.009 0.000 2.045 102 Y CB -1.692 36.778 38.460 0.017 0.000 1.599 102 Y HN 1.071 nan 8.280 nan 0.000 0.655 103 G N -0.074 108.722 108.800 -0.007 0.000 2.295 103 G HA2 -0.366 3.631 3.960 0.061 0.000 0.287 103 G HA3 -0.366 3.631 3.960 0.061 0.000 0.287 103 G C -0.248 174.659 174.900 0.012 0.000 1.055 103 G CA 0.180 45.229 45.100 -0.085 0.000 0.922 103 G HN 0.923 nan 8.290 nan 0.000 0.503 104 Y N 0.770 121.039 120.300 -0.051 0.000 2.320 104 Y HA 0.519 5.105 4.550 0.061 0.000 0.334 104 Y C 0.243 176.073 175.900 -0.117 0.000 1.055 104 Y CA -1.259 56.809 58.100 -0.054 0.000 1.143 104 Y CB 0.852 39.309 38.460 -0.004 0.000 1.193 104 Y HN 0.157 nan 8.280 nan 0.000 0.477 105 N N 5.895 124.345 118.700 -0.418 0.000 2.555 105 N HA 0.148 4.925 4.740 0.061 0.000 0.244 105 N C 0.350 175.309 175.510 -0.917 0.000 1.114 105 N CA 0.344 53.010 53.050 -0.640 0.000 0.963 105 N CB 1.541 39.575 38.487 -0.754 0.000 1.276 105 N HN 0.876 nan 8.380 nan 0.000 0.510 106 A N 2.183 124.290 122.820 -1.189 0.000 1.929 106 A HA -0.026 4.331 4.320 0.061 0.000 0.216 106 A C -0.043 176.924 177.584 -1.029 0.000 1.176 106 A CA 1.160 52.360 52.037 -1.396 0.000 0.628 106 A CB 0.015 17.993 19.000 -1.703 0.000 0.816 106 A HN 0.554 nan 8.150 nan 0.000 0.444 107 Y N -3.163 116.841 120.300 -0.494 0.000 2.442 107 Y HA 0.514 5.100 4.550 0.061 0.000 0.344 107 Y C -0.960 174.816 175.900 -0.206 0.000 0.976 107 Y CA -0.992 56.959 58.100 -0.248 0.000 1.040 107 Y CB 1.304 39.587 38.460 -0.296 0.000 1.228 107 Y HN 0.273 nan 8.280 nan 0.000 0.451 108 W N 0.751 122.022 121.300 -0.049 0.000 2.864 108 W HA 0.713 5.410 4.660 0.062 0.000 0.343 108 W C 0.348 176.882 176.519 0.026 0.000 1.109 108 W CA -1.035 56.278 57.345 -0.054 0.000 1.192 108 W CB 1.629 31.003 29.460 -0.142 0.000 1.426 108 W HN 0.697 nan 8.180 nan 0.000 0.529 109 G N 0.473 109.457 108.800 0.306 0.000 2.563 109 G HA2 0.227 4.224 3.960 0.061 0.000 0.283 109 G HA3 0.227 4.224 3.960 0.061 0.000 0.283 109 G C 0.059 175.171 174.900 0.352 0.000 1.309 109 G CA -0.198 45.053 45.100 0.251 0.000 1.022 109 G HN 0.417 nan 8.290 nan 0.000 0.501 110 Q N -0.925 119.024 119.800 0.249 0.000 2.425 110 Q HA 0.326 4.702 4.340 0.061 0.000 0.204 110 Q C 1.085 177.219 176.000 0.224 0.000 0.933 110 Q CA 0.896 56.843 55.803 0.240 0.000 0.939 110 Q CB -0.114 28.704 28.738 0.134 0.000 1.044 110 Q HN 1.314 nan 8.270 nan 0.000 0.513 111 G N -0.615 108.287 108.800 0.170 0.000 2.705 111 G HA2 -0.157 3.840 3.960 0.061 0.000 0.686 111 G HA3 -0.157 3.840 3.960 0.061 0.000 0.686 111 G C -0.638 174.253 174.900 -0.015 0.000 1.285 111 G CA -0.190 44.856 45.100 -0.090 0.000 0.800 111 G HN 0.162 nan 8.290 nan 0.000 0.611 112 T N 1.376 115.946 114.554 0.026 0.000 2.861 112 T HA 0.620 5.007 4.350 0.061 0.000 0.287 112 T C 0.139 174.882 174.700 0.073 0.000 1.003 112 T CA -0.661 61.475 62.100 0.060 0.000 0.977 112 T CB 1.042 69.972 68.868 0.103 0.000 0.996 112 T HN 0.814 nan 8.240 nan 0.000 0.448 113 L N 5.442 126.688 121.223 0.038 0.000 2.292 113 L HA 0.638 5.015 4.340 0.061 0.000 0.284 113 L C -0.786 176.125 176.870 0.069 0.000 1.065 113 L CA -0.621 54.251 54.840 0.054 0.000 0.806 113 L CB 1.349 43.408 42.059 -0.000 0.000 1.175 113 L HN 0.450 nan 8.230 nan 0.000 0.431 114 V N 3.238 123.237 119.914 0.142 0.000 2.417 114 V HA 0.397 4.554 4.120 0.061 0.000 0.291 114 V C -0.098 176.051 176.094 0.091 0.000 1.024 114 V CA -0.483 61.871 62.300 0.089 0.000 0.861 114 V CB 1.890 33.745 31.823 0.054 0.000 0.985 114 V HN 0.773 nan 8.190 nan 0.000 0.436 115 T N 4.228 118.803 114.554 0.035 0.000 2.815 115 T HA 0.431 4.818 4.350 0.061 0.000 0.289 115 T C -0.321 174.414 174.700 0.059 0.000 1.000 115 T CA -0.375 61.746 62.100 0.035 0.000 0.958 115 T CB 1.404 70.229 68.868 -0.071 0.000 0.944 115 T HN 0.320 nan 8.240 nan 0.000 0.442 116 V N 3.482 123.451 119.914 0.092 0.000 2.304 116 V HA 0.696 4.853 4.120 0.061 0.000 0.269 116 V C 0.234 176.401 176.094 0.121 0.000 1.036 116 V CA -0.263 62.087 62.300 0.082 0.000 0.840 116 V CB 0.478 32.341 31.823 0.067 0.000 1.036 116 V HN 0.922 nan 8.190 nan 0.000 0.466 117 S N 3.176 118.958 115.700 0.136 0.000 2.567 117 S HA 0.703 5.210 4.470 0.061 0.000 0.270 117 S C 0.499 175.181 174.600 0.138 0.000 1.152 117 S CA 0.309 58.616 58.200 0.178 0.000 0.835 117 S CB 2.046 65.474 63.200 0.380 0.000 1.115 117 S HN 0.759 nan 8.310 nan 0.000 0.459 118 A N 1.603 124.479 122.820 0.093 0.000 2.169 118 A HA 0.356 4.713 4.320 0.061 0.000 0.210 118 A C 0.400 178.015 177.584 0.051 0.000 1.168 118 A CA 0.248 52.318 52.037 0.055 0.000 0.813 118 A CB -0.186 18.825 19.000 0.019 0.000 0.861 118 A HN 0.712 nan 8.150 nan 0.000 0.481 119 E N 1.468 121.692 120.200 0.040 0.000 2.376 119 E HA 0.226 4.613 4.350 0.061 0.000 0.266 119 E C -0.313 176.369 176.600 0.138 0.000 1.009 119 E CA 0.111 56.482 56.400 -0.048 0.000 0.902 119 E CB 0.713 30.147 29.700 -0.443 0.000 0.972 119 E HN 0.206 nan 8.360 nan 0.000 0.439 120 S N 1.098 116.849 115.700 0.084 0.000 2.592 120 S HA 0.349 4.856 4.470 0.061 0.000 0.271 120 S C 0.190 174.949 174.600 0.264 0.000 1.326 120 S CA -0.599 57.691 58.200 0.149 0.000 1.024 120 S CB 1.012 64.258 63.200 0.077 0.000 0.921 120 S HN 0.596 nan 8.310 nan 0.000 0.527 121 A N 2.951 125.918 122.820 0.245 0.000 2.466 121 A HA 0.451 4.808 4.320 0.061 0.000 0.238 121 A C 0.450 178.162 177.584 0.214 0.000 1.074 121 A CA 0.223 52.412 52.037 0.253 0.000 0.774 121 A CB 0.197 19.285 19.000 0.146 0.000 1.015 121 A HN 0.775 nan 8.150 nan 0.000 0.498 122 R N 1.306 121.957 120.500 0.251 0.000 2.535 122 R HA 0.184 4.561 4.340 0.061 0.000 0.274 122 R C -1.420 175.023 176.300 0.238 0.000 1.090 122 R CA -0.712 55.510 56.100 0.203 0.000 0.930 122 R CB 1.242 31.651 30.300 0.181 0.000 1.223 122 R HN 0.933 nan 8.270 nan 0.000 0.441 123 N N 4.036 122.839 118.700 0.171 0.000 2.530 123 N HA 0.297 5.074 4.740 0.061 0.000 0.277 123 N C -2.338 173.238 175.510 0.110 0.000 1.168 123 N CA -1.233 51.908 53.050 0.153 0.000 0.979 123 N CB 1.006 39.549 38.487 0.094 0.000 1.141 123 N HN 0.343 nan 8.380 nan 0.000 0.459 124 P HA 0.133 nan 4.420 nan 0.000 0.274 124 P C -0.630 176.643 177.300 -0.046 0.000 1.231 124 P CA -0.085 63.018 63.100 0.004 0.000 0.790 124 P CB 0.494 32.063 31.700 -0.217 0.000 0.951 125 T N 2.388 116.905 114.554 -0.063 0.000 2.797 125 T HA 0.561 4.948 4.350 0.061 0.000 0.279 125 T C 0.296 174.755 174.700 -0.403 0.000 0.991 125 T CA -0.301 61.651 62.100 -0.247 0.000 0.979 125 T CB 0.384 69.078 68.868 -0.291 0.000 0.943 125 T HN 0.187 nan 8.240 nan 0.000 0.444 126 I N 3.245 123.552 120.570 -0.438 0.000 2.377 126 I HA 0.473 4.679 4.170 0.061 0.000 0.293 126 I C -1.016 174.866 176.117 -0.391 0.000 0.987 126 I CA -0.858 60.251 61.300 -0.318 0.000 1.185 126 I CB 0.989 38.883 38.000 -0.176 0.000 1.341 126 I HN 0.542 nan 8.210 nan 0.000 0.455 127 Y N 6.176 126.495 120.300 0.031 0.000 2.499 127 Y HA 0.517 5.092 4.550 0.043 0.000 0.347 127 Y C -2.389 173.535 175.900 0.040 0.000 0.987 127 Y CA -3.005 55.109 58.100 0.024 0.000 1.044 127 Y CB 1.441 39.903 38.460 0.003 0.000 1.245 127 Y HN 0.349 nan 8.280 nan 0.000 0.461 128 P HA 0.275 nan 4.420 nan 0.000 0.279 128 P C -1.024 176.361 177.300 0.143 0.000 1.239 128 P CA -0.155 63.043 63.100 0.164 0.000 0.789 128 P CB 1.238 33.017 31.700 0.132 0.000 0.933 129 L N 2.398 123.711 121.223 0.150 0.000 2.324 129 L HA 0.497 4.874 4.340 0.061 0.000 0.274 129 L C 0.512 177.438 176.870 0.094 0.000 1.012 129 L CA -0.082 54.824 54.840 0.110 0.000 0.859 129 L CB 1.581 43.710 42.059 0.117 0.000 1.224 129 L HN 0.358 nan 8.230 nan 0.000 0.429 130 T N 4.370 118.962 114.554 0.063 0.000 2.933 130 T HA 0.662 5.049 4.350 0.061 0.000 0.305 130 T C -1.023 173.693 174.700 0.026 0.000 1.092 130 T CA -0.528 61.599 62.100 0.046 0.000 1.008 130 T CB 1.328 70.230 68.868 0.056 0.000 1.102 130 T HN 0.462 nan 8.240 nan 0.000 0.469 131 L N 3.085 124.319 121.223 0.017 0.000 2.342 131 L HA 0.882 5.259 4.340 0.061 0.000 0.271 131 L C -2.580 174.294 176.870 0.007 0.000 1.008 131 L CA -2.556 52.289 54.840 0.009 0.000 0.818 131 L CB 1.785 43.847 42.059 0.005 0.000 1.296 131 L HN 0.372 nan 8.230 nan 0.000 0.427 132 P HA 0.212 nan 4.420 nan 0.000 0.269 132 P C -2.240 175.062 177.300 0.002 0.000 1.215 132 P CA -1.114 61.989 63.100 0.004 0.000 0.780 132 P CB 0.116 31.817 31.700 0.001 0.000 0.898 133 P HA -0.188 nan 4.420 nan 0.000 0.219 133 P C 0.529 177.829 177.300 0.000 0.000 1.151 133 P CA 2.148 65.249 63.100 0.002 0.000 0.850 133 P CB -0.223 31.479 31.700 0.002 0.000 0.784 134 A N -1.836 120.984 122.820 -0.000 0.000 3.056 134 A HA 0.490 4.847 4.320 0.061 0.000 0.328 134 A C 0.479 178.062 177.584 -0.002 0.000 1.233 134 A CA -0.044 51.993 52.037 -0.001 0.000 0.965 134 A CB -0.784 18.215 19.000 -0.001 0.000 1.123 134 A HN 0.141 nan 8.150 nan 0.000 0.502 135 L N -0.899 120.323 121.223 -0.002 0.000 4.127 135 L HA 0.262 4.639 4.340 0.061 0.000 0.417 135 L C 0.409 177.278 176.870 -0.002 0.000 0.966 135 L CA 0.723 55.562 54.840 -0.002 0.000 1.651 135 L CB 0.325 42.383 42.059 -0.002 0.000 2.127 135 L HN 0.493 nan 8.230 nan 0.000 0.623 136 S N -2.395 113.303 115.700 -0.003 0.000 2.930 136 S HA 0.801 5.308 4.470 0.061 0.000 0.306 136 S C -1.475 173.122 174.600 -0.005 0.000 1.238 136 S CA 0.221 58.419 58.200 -0.004 0.000 1.000 136 S CB 1.372 64.570 63.200 -0.004 0.000 1.342 136 S HN 0.080 nan 8.310 nan 0.000 0.575 137 S N 0.940 116.636 115.700 -0.007 0.000 2.768 137 S HA 0.178 4.685 4.470 0.061 0.000 0.406 137 S C -2.189 172.406 174.600 -0.009 0.000 0.673 137 S CA 0.014 58.209 58.200 -0.009 0.000 1.400 137 S CB -0.240 62.956 63.200 -0.007 0.000 1.493 137 S HN 1.060 nan 8.310 nan 0.000 0.439 138 D N 1.993 122.386 120.400 -0.012 0.000 3.666 138 D HA -0.119 4.558 4.640 0.061 0.000 0.220 138 D C -1.861 174.431 176.300 -0.012 0.000 1.105 138 D CA 0.817 54.809 54.000 -0.013 0.000 1.111 138 D CB -0.093 40.701 40.800 -0.010 0.000 0.790 138 D HN 0.337 nan 8.370 nan 0.000 0.389 139 P HA 0.263 nan 4.420 nan 0.000 0.276 139 P C -0.296 176.988 177.300 -0.026 0.000 1.252 139 P CA -0.795 62.291 63.100 -0.024 0.000 0.802 139 P CB 0.681 32.364 31.700 -0.029 0.000 1.035 140 V N 1.792 121.685 119.914 -0.036 0.000 2.583 140 V HA 0.233 4.390 4.120 0.061 0.000 0.287 140 V C 0.443 176.502 176.094 -0.058 0.000 1.051 140 V CA -0.085 62.191 62.300 -0.040 0.000 1.010 140 V CB 0.440 32.239 31.823 -0.040 0.000 0.988 140 V HN 0.342 nan 8.190 nan 0.000 0.478 141 I N 6.127 126.669 120.570 -0.047 0.000 2.418 141 I HA 0.571 4.778 4.170 0.061 0.000 0.287 141 I C -0.354 175.732 176.117 -0.053 0.000 1.008 141 I CA -0.317 60.950 61.300 -0.055 0.000 1.104 141 I CB 1.560 39.548 38.000 -0.021 0.000 1.264 141 I HN 0.578 nan 8.210 nan 0.000 0.438 142 I N 2.365 122.874 120.570 -0.102 0.000 2.934 142 I HA 1.067 5.274 4.170 0.061 0.000 0.306 142 I C -0.175 175.921 176.117 -0.036 0.000 1.110 142 I CA -0.523 60.738 61.300 -0.065 0.000 1.019 142 I CB 2.374 40.330 38.000 -0.072 0.000 1.227 142 I HN 0.572 nan 8.210 nan 0.000 0.434 143 G N 1.430 110.333 108.800 0.173 0.000 2.663 143 G HA2 0.600 4.597 3.960 0.061 0.000 0.299 143 G HA3 0.600 4.597 3.960 0.061 0.000 0.299 143 G C -2.155 173.033 174.900 0.479 0.000 1.372 143 G CA -0.627 44.695 45.100 0.370 0.000 0.781 143 G HN 0.764 nan 8.290 nan 0.000 0.491 144 c N 0.005 118.851 118.600 0.410 0.000 2.432 144 c HA 0.575 5.182 4.570 0.061 0.000 0.334 144 c C -0.304 173.892 174.090 0.176 0.000 1.155 144 c CA -0.573 55.880 56.329 0.206 0.000 1.335 144 c CB 0.273 42.789 42.510 0.009 0.000 1.964 144 c HN 0.755 nan 8.230 nan 0.000 0.444 145 L N 5.539 126.862 121.223 0.167 0.000 2.278 145 L HA 0.581 4.958 4.340 0.061 0.000 0.287 145 L C -0.442 176.523 176.870 0.157 0.000 1.072 145 L CA 0.353 55.302 54.840 0.183 0.000 0.819 145 L CB 0.238 42.418 42.059 0.201 0.000 1.176 145 L HN 0.598 nan 8.230 nan 0.000 0.435 146 I N 5.637 126.303 120.570 0.160 0.000 2.310 146 I HA 0.238 4.445 4.170 0.061 0.000 0.287 146 I C -0.548 175.741 176.117 0.287 0.000 1.073 146 I CA -0.329 61.032 61.300 0.102 0.000 1.216 146 I CB 0.195 38.176 38.000 -0.032 0.000 1.415 146 I HN 0.607 nan 8.210 nan 0.000 0.480 147 H N 4.526 123.680 119.070 0.140 0.000 2.472 147 H HA 0.290 4.888 4.556 0.071 0.000 0.338 147 H C -0.519 174.941 175.328 0.221 0.000 1.133 147 H CA -0.413 55.762 56.048 0.211 0.000 1.216 147 H CB 1.055 30.958 29.762 0.234 0.000 1.497 147 H HN 0.523 nan 8.280 nan 0.000 0.500 148 D N 2.219 122.470 120.400 -0.248 0.000 3.205 148 D HA -0.240 4.437 4.640 0.061 0.000 0.227 148 D C -1.453 174.875 176.300 0.046 0.000 1.171 148 D CA 1.584 55.437 54.000 -0.245 0.000 0.929 148 D CB -0.890 39.688 40.800 -0.370 0.000 0.900 148 D HN 0.470 nan 8.370 nan 0.000 0.404 149 Y N -0.222 120.084 120.300 0.010 0.000 2.602 149 Y HA 0.839 5.423 4.550 0.057 0.000 0.342 149 Y C -1.156 174.916 175.900 0.286 0.000 1.029 149 Y CA -1.774 56.367 58.100 0.068 0.000 1.080 149 Y CB 1.360 39.746 38.460 -0.124 0.000 1.284 149 Y HN 0.029 nan 8.280 nan 0.000 0.485 150 F N 2.786 122.862 119.950 0.211 0.000 2.672 150 F HA 0.629 5.191 4.527 0.059 0.000 0.311 150 F C -2.931 173.045 175.800 0.293 0.000 1.113 150 F CA -2.145 55.990 58.000 0.225 0.000 0.996 150 F CB 2.084 41.154 39.000 0.118 0.000 1.286 150 F HN 0.476 nan 8.300 nan 0.000 0.441 151 P HA 0.178 nan 4.420 nan 0.000 0.286 151 P C 0.249 177.487 177.300 -0.103 0.000 1.293 151 P CA 0.288 62.926 63.100 -0.771 0.000 0.770 151 P CB 0.819 32.090 31.700 -0.715 0.000 1.206 152 S N -1.214 114.323 115.700 -0.272 0.000 2.356 152 S HA 0.019 4.526 4.470 0.061 0.000 0.223 152 S C 1.491 176.166 174.600 0.126 0.000 1.032 152 S CA 1.003 59.021 58.200 -0.303 0.000 1.005 152 S CB -1.923 60.809 63.200 -0.781 0.000 0.867 152 S HN 0.922 nan 8.310 nan 0.000 0.449 153 G N 0.696 109.512 108.800 0.026 0.000 2.574 153 G HA2 -0.262 3.735 3.960 0.061 0.000 0.282 153 G HA3 -0.262 3.735 3.960 0.061 0.000 0.282 153 G C -0.069 174.856 174.900 0.041 0.000 1.257 153 G CA 0.382 45.500 45.100 0.029 0.000 0.956 153 G HN 1.247 nan 8.290 nan 0.000 0.560 154 T N 0.641 115.215 114.554 0.033 0.000 2.791 154 T HA 0.592 4.979 4.350 0.061 0.000 0.288 154 T C 0.179 174.911 174.700 0.054 0.000 0.999 154 T CA -0.464 61.652 62.100 0.027 0.000 0.952 154 T CB 0.337 69.205 68.868 -0.001 0.000 0.938 154 T HN 0.494 nan 8.240 nan 0.000 0.444 155 M N 5.195 124.816 119.600 0.035 0.000 2.088 155 M HA 0.360 4.877 4.480 0.061 0.000 0.346 155 M C -0.165 176.122 176.300 -0.021 0.000 1.111 155 M CA -0.709 54.585 55.300 -0.010 0.000 1.017 155 M CB 0.876 33.434 32.600 -0.069 0.000 1.568 155 M HN 0.602 nan 8.290 nan 0.000 0.445 156 N N 3.613 122.292 118.700 -0.034 0.000 2.437 156 N HA 0.491 5.268 4.740 0.061 0.000 0.259 156 N C -1.666 173.807 175.510 -0.062 0.000 0.983 156 N CA -0.284 52.745 53.050 -0.035 0.000 0.937 156 N CB 0.960 39.430 38.487 -0.029 0.000 1.122 156 N HN 0.382 nan 8.380 nan 0.000 0.499 157 V N 2.334 122.216 119.914 -0.053 0.000 2.407 157 V HA 0.521 4.678 4.120 0.061 0.000 0.291 157 V C 0.090 176.140 176.094 -0.073 0.000 1.018 157 V CA -0.732 61.508 62.300 -0.101 0.000 0.842 157 V CB 1.353 33.120 31.823 -0.093 0.000 0.996 157 V HN 0.572 nan 8.190 nan 0.000 0.426 158 T N 3.679 118.151 114.554 -0.137 0.000 2.863 158 T HA 0.596 4.983 4.350 0.061 0.000 0.285 158 T C -1.113 173.485 174.700 -0.171 0.000 1.009 158 T CA -0.301 61.760 62.100 -0.065 0.000 0.989 158 T CB 1.368 70.212 68.868 -0.039 0.000 1.004 158 T HN 0.607 nan 8.240 nan 0.000 0.455 159 W N 0.594 121.896 121.300 0.003 0.000 2.627 159 W HA 0.539 5.210 4.660 0.019 0.000 0.339 159 W C 1.386 177.908 176.519 0.005 0.000 1.058 159 W CA -0.769 56.579 57.345 0.006 0.000 1.223 159 W CB 1.057 30.523 29.460 0.010 0.000 1.389 159 W HN 0.868 nan 8.180 nan 0.000 0.541 160 G N 1.331 110.297 108.800 0.277 0.000 2.470 160 G HA2 -0.125 3.871 3.960 0.061 0.000 0.220 160 G HA3 -0.125 3.871 3.960 0.061 0.000 0.220 160 G C 0.268 175.251 174.900 0.137 0.000 1.121 160 G CA 0.603 45.800 45.100 0.161 0.000 0.766 160 G HN 0.297 nan 8.290 nan 0.000 0.553 161 K N -0.116 120.382 120.400 0.163 0.000 2.316 161 K HA 0.561 4.917 4.320 0.061 0.000 0.251 161 K C -1.121 175.524 176.600 0.075 0.000 0.934 161 K CA -0.488 55.853 56.287 0.090 0.000 0.802 161 K CB 2.297 34.829 32.500 0.054 0.000 1.171 161 K HN 0.164 nan 8.250 nan 0.000 0.426 162 S N 0.068 115.795 115.700 0.044 0.000 2.556 162 S HA 0.910 5.417 4.470 0.061 0.000 0.271 162 S C -0.572 174.035 174.600 0.012 0.000 1.135 162 S CA -0.949 57.268 58.200 0.028 0.000 0.858 162 S CB 2.186 65.410 63.200 0.039 0.000 1.114 162 S HN 0.867 nan 8.310 nan 0.000 0.468 163 G N 0.524 109.325 108.800 0.002 0.000 2.340 163 G HA2 0.384 4.381 3.960 0.061 0.000 0.299 163 G HA3 0.384 4.381 3.960 0.061 0.000 0.299 163 G C -0.296 174.599 174.900 -0.008 0.000 1.291 163 G CA -0.636 44.462 45.100 -0.003 0.000 0.841 163 G HN 0.598 nan 8.290 nan 0.000 0.500 164 K N -0.854 119.541 120.400 -0.009 0.000 2.062 164 K HA -0.001 4.356 4.320 0.061 0.000 0.205 164 K C 0.625 177.215 176.600 -0.016 0.000 1.051 164 K CA 1.157 57.437 56.287 -0.010 0.000 0.941 164 K CB 0.042 32.537 32.500 -0.008 0.000 0.719 164 K HN 0.408 nan 8.250 nan 0.000 0.440 165 D N 0.507 120.895 120.400 -0.019 0.000 2.427 165 D HA 0.129 4.806 4.640 0.061 0.000 0.224 165 D C -0.697 175.581 176.300 -0.036 0.000 1.157 165 D CA 0.002 53.988 54.000 -0.024 0.000 0.828 165 D CB 0.252 41.040 40.800 -0.021 0.000 0.974 165 D HN 0.118 nan 8.370 nan 0.000 0.498 166 I N 0.850 121.397 120.570 -0.039 0.000 2.355 166 I HA 0.152 4.359 4.170 0.061 0.000 0.288 166 I C -0.090 175.990 176.117 -0.062 0.000 0.999 166 I CA -0.258 61.005 61.300 -0.060 0.000 1.163 166 I CB 1.997 39.962 38.000 -0.059 0.000 1.316 166 I HN -0.304 nan 8.210 nan 0.000 0.454 167 T N 3.518 118.023 114.554 -0.082 0.000 2.797 167 T HA 0.477 4.863 4.350 0.061 0.000 0.279 167 T C -0.062 174.577 174.700 -0.102 0.000 0.991 167 T CA -0.675 61.381 62.100 -0.073 0.000 0.979 167 T CB 1.426 70.259 68.868 -0.058 0.000 0.943 167 T HN 0.421 nan 8.240 nan 0.000 0.444 168 T N 2.453 116.968 114.554 -0.065 0.000 2.823 168 T HA 0.604 4.991 4.350 0.061 0.000 0.279 168 T C -0.412 174.260 174.700 -0.047 0.000 0.998 168 T CA -0.627 61.449 62.100 -0.041 0.000 0.994 168 T CB 1.275 70.186 68.868 0.072 0.000 0.960 168 T HN 0.387 nan 8.240 nan 0.000 0.448 169 V N 3.988 123.869 119.914 -0.054 0.000 2.483 169 V HA 0.428 4.584 4.120 0.061 0.000 0.297 169 V C -0.594 175.398 176.094 -0.170 0.000 1.027 169 V CA -1.036 61.136 62.300 -0.214 0.000 0.855 169 V CB 1.730 33.328 31.823 -0.375 0.000 0.995 169 V HN 0.776 nan 8.190 nan 0.000 0.424 170 N N 4.065 122.653 118.700 -0.186 0.000 2.469 170 N HA 0.479 5.256 4.740 0.061 0.000 0.253 170 N C -0.849 174.584 175.510 -0.128 0.000 0.970 170 N CA -0.207 52.817 53.050 -0.043 0.000 0.940 170 N CB 1.350 39.850 38.487 0.022 0.000 1.128 170 N HN 0.457 nan 8.380 nan 0.000 0.503 171 F N 2.800 122.804 119.950 0.090 0.000 2.427 171 F HA 0.293 4.856 4.527 0.060 0.000 0.352 171 F C -1.355 174.496 175.800 0.087 0.000 1.100 171 F CA -1.616 56.434 58.000 0.083 0.000 1.191 171 F CB 0.428 39.481 39.000 0.089 0.000 1.128 171 F HN 0.275 nan 8.300 nan 0.000 0.533 172 P HA 0.080 nan 4.420 nan 0.000 0.268 172 P C -2.473 174.944 177.300 0.195 0.000 1.205 172 P CA -1.084 62.115 63.100 0.165 0.000 0.771 172 P CB -0.296 31.478 31.700 0.123 0.000 0.858 173 P HA 0.153 nan 4.420 nan 0.000 0.266 173 P C -0.930 176.522 177.300 0.253 0.000 1.195 173 P CA 0.153 63.377 63.100 0.207 0.000 0.768 173 P CB 0.404 32.160 31.700 0.093 0.000 0.838 174 A N 4.204 127.182 122.820 0.263 0.000 2.331 174 A HA 0.515 4.871 4.320 0.061 0.000 0.320 174 A C -0.677 176.989 177.584 0.137 0.000 1.138 174 A CA -0.799 51.353 52.037 0.192 0.000 0.790 174 A CB 0.936 20.009 19.000 0.121 0.000 1.206 174 A HN 0.600 nan 8.150 nan 0.000 0.470 175 L N 3.153 124.373 121.223 -0.005 0.000 2.276 175 L HA 0.652 5.029 4.340 0.061 0.000 0.286 175 L C 0.669 177.423 176.870 -0.194 0.000 1.061 175 L CA 0.161 54.807 54.840 -0.323 0.000 0.807 175 L CB 0.808 42.555 42.059 -0.520 0.000 1.177 175 L HN 0.922 nan 8.230 nan 0.000 0.429 176 A N 4.633 127.327 122.820 -0.210 0.000 2.911 176 A HA 0.350 4.707 4.320 0.061 0.000 0.202 176 A C 1.340 178.843 177.584 -0.136 0.000 2.026 176 A CA 0.652 52.611 52.037 -0.131 0.000 0.923 176 A CB -0.203 18.729 19.000 -0.114 0.000 1.859 176 A HN 0.844 nan 8.150 nan 0.000 0.782 177 S N -1.448 114.185 115.700 -0.112 0.000 2.438 177 S HA 0.170 4.677 4.470 0.061 0.000 0.220 177 S C 2.089 176.610 174.600 -0.132 0.000 1.045 177 S CA 0.692 58.831 58.200 -0.102 0.000 0.940 177 S CB -0.794 62.365 63.200 -0.067 0.000 0.863 177 S HN 1.002 nan 8.310 nan 0.000 0.539 178 G N 0.823 109.543 108.800 -0.133 0.000 2.596 178 G HA2 -0.009 3.988 3.960 0.061 0.000 0.223 178 G HA3 -0.009 3.988 3.960 0.061 0.000 0.223 178 G C 0.940 175.704 174.900 -0.227 0.000 1.120 178 G CA 1.352 46.360 45.100 -0.153 0.000 0.752 178 G HN 1.206 nan 8.290 nan 0.000 0.596 179 G N -1.728 106.897 108.800 -0.291 0.000 2.186 179 G HA2 -0.122 3.875 3.960 0.061 0.000 0.130 179 G HA3 -0.122 3.875 3.960 0.061 0.000 0.130 179 G C 0.013 174.582 174.900 -0.551 0.000 1.031 179 G CA -0.194 44.646 45.100 -0.433 0.000 0.697 179 G HN 0.556 nan 8.290 nan 0.000 0.494 180 R N -0.310 119.951 120.500 -0.397 0.000 2.562 180 R HA 0.589 4.966 4.340 0.061 0.000 0.298 180 R C -0.752 175.336 176.300 -0.354 0.000 0.961 180 R CA -0.728 55.193 56.100 -0.298 0.000 0.881 180 R CB 1.251 31.423 30.300 -0.213 0.000 1.159 180 R HN 0.193 nan 8.270 nan 0.000 0.450 181 Y N 0.223 120.334 120.300 -0.315 0.000 2.335 181 Y HA 0.332 4.917 4.550 0.058 0.000 0.323 181 Y C 0.736 176.358 175.900 -0.463 0.000 1.224 181 Y CA 0.275 58.108 58.100 -0.444 0.000 1.241 181 Y CB 1.709 39.721 38.460 -0.748 0.000 1.235 181 Y HN 0.392 nan 8.280 nan 0.000 0.492 182 T N 4.015 118.582 114.554 0.021 0.000 2.952 182 T HA 0.607 4.994 4.350 0.061 0.000 0.305 182 T C -0.766 174.099 174.700 0.275 0.000 1.064 182 T CA -0.916 61.300 62.100 0.194 0.000 1.008 182 T CB 1.157 70.161 68.868 0.226 0.000 1.078 182 T HN 0.621 nan 8.240 nan 0.000 0.459 183 M N 0.461 120.272 119.600 0.352 0.000 2.691 183 M HA 0.918 5.435 4.480 0.061 0.000 0.293 183 M C -0.983 175.462 176.300 0.243 0.000 1.259 183 M CA -0.815 54.657 55.300 0.287 0.000 0.827 183 M CB 2.517 35.291 32.600 0.289 0.000 1.753 183 M HN 0.554 nan 8.290 nan 0.000 0.465 184 S N 0.327 116.181 115.700 0.256 0.000 2.564 184 S HA 0.600 5.107 4.470 0.061 0.000 0.274 184 S C -1.612 173.218 174.600 0.383 0.000 1.124 184 S CA -0.870 57.483 58.200 0.255 0.000 0.869 184 S CB 1.776 65.066 63.200 0.151 0.000 1.105 184 S HN 0.967 nan 8.310 nan 0.000 0.472 185 N N 1.133 120.050 118.700 0.362 0.000 2.258 185 N HA 0.346 5.123 4.740 0.061 0.000 0.299 185 N C -1.547 174.264 175.510 0.501 0.000 1.047 185 N CA -0.312 52.994 53.050 0.427 0.000 0.814 185 N CB 2.267 40.948 38.487 0.323 0.000 1.413 185 N HN 0.841 nan 8.380 nan 0.000 0.478 186 Q N 3.280 123.322 119.800 0.403 0.000 2.375 186 Q HA 0.446 4.822 4.340 0.061 0.000 0.271 186 Q C -1.924 174.023 176.000 -0.088 0.000 1.074 186 Q CA -0.809 55.118 55.803 0.207 0.000 0.808 186 Q CB 1.962 30.876 28.738 0.293 0.000 1.327 186 Q HN 0.626 nan 8.270 nan 0.000 0.441 187 L N 2.427 123.411 121.223 -0.399 0.000 2.349 187 L HA 0.550 4.927 4.340 0.061 0.000 0.278 187 L C -1.282 175.391 176.870 -0.329 0.000 0.996 187 L CA 0.076 54.558 54.840 -0.597 0.000 0.825 187 L CB 2.266 43.536 42.059 -1.315 0.000 1.243 187 L HN 0.638 nan 8.230 nan 0.000 0.412 188 T N 6.530 120.954 114.554 -0.216 0.000 2.797 188 T HA 0.750 5.137 4.350 0.061 0.000 0.279 188 T C -0.745 173.878 174.700 -0.127 0.000 0.991 188 T CA -0.433 61.588 62.100 -0.132 0.000 0.979 188 T CB 1.007 69.833 68.868 -0.071 0.000 0.943 188 T HN 0.633 nan 8.240 nan 0.000 0.444 189 L N 0.692 121.853 121.223 -0.104 0.000 2.518 189 L HA 0.760 5.137 4.340 0.061 0.000 0.257 189 L C -3.319 173.517 176.870 -0.055 0.000 0.980 189 L CA -3.042 51.750 54.840 -0.081 0.000 0.837 189 L CB 1.846 43.847 42.059 -0.097 0.000 1.410 189 L HN 0.245 nan 8.230 nan 0.000 0.410 190 P HA 0.091 nan 4.420 nan 0.000 0.265 190 P C 0.564 177.849 177.300 -0.026 0.000 1.193 190 P CA 0.297 63.380 63.100 -0.028 0.000 0.765 190 P CB 1.241 32.928 31.700 -0.022 0.000 0.823 191 A N 3.718 126.525 122.820 -0.021 0.000 1.997 191 A HA -0.197 4.160 4.320 0.061 0.000 0.221 191 A C 2.101 179.678 177.584 -0.013 0.000 1.172 191 A CA 1.874 53.900 52.037 -0.017 0.000 0.645 191 A CB -1.559 17.434 19.000 -0.013 0.000 0.813 191 A HN 0.429 nan 8.150 nan 0.000 0.454 192 V N -0.013 119.894 119.914 -0.012 0.000 2.594 192 V HA -0.170 3.987 4.120 0.061 0.000 0.253 192 V C 2.312 178.401 176.094 -0.008 0.000 1.069 192 V CA 2.022 64.317 62.300 -0.008 0.000 1.082 192 V CB -0.485 31.334 31.823 -0.008 0.000 0.680 192 V HN 0.548 nan 8.190 nan 0.000 0.469 193 E N -1.745 118.448 120.200 -0.013 0.000 2.385 193 E HA 0.026 4.413 4.350 0.061 0.000 0.194 193 E C 0.735 177.328 176.600 -0.012 0.000 1.013 193 E CA 0.404 56.797 56.400 -0.013 0.000 0.866 193 E CB 0.319 30.007 29.700 -0.020 0.000 0.832 193 E HN 0.503 nan 8.360 nan 0.000 0.500 194 c N 2.611 121.203 118.600 -0.014 0.000 3.445 194 c HA 0.348 4.955 4.570 0.061 0.000 0.213 194 c C -2.595 171.492 174.090 -0.005 0.000 1.319 194 c CA -1.972 54.351 56.329 -0.011 0.000 1.402 194 c CB -0.475 42.020 42.510 -0.026 0.000 1.819 194 c HN 0.035 nan 8.230 nan 0.000 0.491 195 P HA 0.164 nan 4.420 nan 0.000 0.272 195 P C -0.292 177.012 177.300 0.006 0.000 1.230 195 P CA 0.440 63.542 63.100 0.003 0.000 0.788 195 P CB 0.512 32.214 31.700 0.004 0.000 0.949 196 E N 0.920 121.123 120.200 0.006 0.000 2.413 196 E HA 0.167 4.554 4.350 0.061 0.000 0.263 196 E C 1.067 177.674 176.600 0.011 0.000 1.015 196 E CA 0.276 56.681 56.400 0.009 0.000 0.916 196 E CB -0.609 29.096 29.700 0.007 0.000 0.947 196 E HN 0.815 nan 8.360 nan 0.000 0.440 197 G N 2.293 111.102 108.800 0.015 0.000 2.241 197 G HA2 -0.229 3.768 3.960 0.061 0.000 0.244 197 G HA3 -0.229 3.768 3.960 0.061 0.000 0.244 197 G C -0.105 174.807 174.900 0.021 0.000 0.998 197 G CA 0.299 45.409 45.100 0.017 0.000 0.621 197 G HN 0.561 nan 8.290 nan 0.000 0.519 198 E N 0.854 121.067 120.200 0.022 0.000 2.280 198 E HA 0.711 5.098 4.350 0.061 0.000 0.264 198 E C 0.451 177.073 176.600 0.037 0.000 1.064 198 E CA 0.117 56.533 56.400 0.027 0.000 0.900 198 E CB 1.591 31.305 29.700 0.023 0.000 1.123 198 E HN 0.846 nan 8.360 nan 0.000 0.418 199 S N -1.106 114.623 115.700 0.048 0.000 2.627 199 S HA 0.769 5.276 4.470 0.061 0.000 0.283 199 S C -0.724 173.933 174.600 0.095 0.000 1.127 199 S CA -0.877 57.366 58.200 0.072 0.000 0.863 199 S CB 1.312 64.555 63.200 0.071 0.000 1.121 199 S HN 0.169 nan 8.310 nan 0.000 0.479 200 V N 0.920 120.925 119.914 0.152 0.000 2.709 200 V HA 0.564 4.720 4.120 0.061 0.000 0.308 200 V C -0.413 175.858 176.094 0.295 0.000 1.062 200 V CA -0.833 61.602 62.300 0.224 0.000 0.901 200 V CB 1.764 33.728 31.823 0.235 0.000 1.003 200 V HN 0.977 nan 8.190 nan 0.000 0.425 201 K N 2.869 123.396 120.400 0.212 0.000 2.234 201 K HA 0.550 4.907 4.320 0.061 0.000 0.282 201 K C -0.240 176.318 176.600 -0.070 0.000 1.039 201 K CA -0.327 56.003 56.287 0.072 0.000 0.928 201 K CB 0.775 33.289 32.500 0.024 0.000 1.039 201 K HN 1.013 nan 8.250 nan 0.000 0.470 202 c N 1.385 119.747 118.600 -0.398 0.000 2.329 202 c HA 0.656 5.263 4.570 0.061 0.000 0.329 202 c C -0.307 173.501 174.090 -0.469 0.000 1.275 202 c CA -0.781 54.992 56.329 -0.928 0.000 1.726 202 c CB 0.639 42.227 42.510 -1.537 0.000 2.291 202 c HN 0.620 nan 8.230 nan 0.000 0.514 203 S N 2.943 118.405 115.700 -0.398 0.000 2.530 203 S HA 0.645 5.152 4.470 0.061 0.000 0.322 203 S C -0.347 174.120 174.600 -0.222 0.000 1.085 203 S CA -0.393 57.669 58.200 -0.230 0.000 1.096 203 S CB 1.246 64.358 63.200 -0.147 0.000 0.988 203 S HN 0.778 nan 8.310 nan 0.000 0.466 204 V N 4.029 123.833 119.914 -0.184 0.000 2.459 204 V HA 0.523 4.679 4.120 0.061 0.000 0.295 204 V C -0.179 175.850 176.094 -0.110 0.000 1.029 204 V CA -0.645 61.559 62.300 -0.160 0.000 0.874 204 V CB 1.681 33.397 31.823 -0.179 0.000 0.985 204 V HN 0.792 nan 8.190 nan 0.000 0.438 205 Q N 2.675 122.423 119.800 -0.087 0.000 2.347 205 Q HA 0.346 4.723 4.340 0.061 0.000 0.265 205 Q C -1.457 174.533 176.000 -0.017 0.000 1.024 205 Q CA -0.716 55.056 55.803 -0.052 0.000 0.731 205 Q CB 1.229 29.938 28.738 -0.048 0.000 1.245 205 Q HN 0.893 nan 8.270 nan 0.000 0.472 206 H N 4.713 123.704 119.070 -0.132 0.000 2.594 206 H HA 0.181 4.776 4.556 0.065 0.000 0.304 206 H C -0.021 175.254 175.328 -0.089 0.000 1.068 206 H CA 0.535 56.495 56.048 -0.146 0.000 1.308 206 H CB 0.291 29.938 29.762 -0.191 0.000 1.409 206 H HN 0.784 nan 8.280 nan 0.000 0.460 207 D N 1.921 122.198 120.400 -0.205 0.000 3.608 207 D HA -0.278 4.399 4.640 0.061 0.000 0.152 207 D C 0.751 176.977 176.300 -0.123 0.000 0.971 207 D CA 2.373 56.246 54.000 -0.210 0.000 1.072 207 D CB -1.224 39.359 40.800 -0.362 0.000 0.507 207 D HN 0.589 nan 8.370 nan 0.000 0.520 208 S N 0.486 116.117 115.700 -0.115 0.000 2.597 208 S HA 0.149 4.656 4.470 0.061 0.000 0.224 208 S C 0.504 175.066 174.600 -0.063 0.000 0.955 208 S CA -0.430 57.727 58.200 -0.072 0.000 0.933 208 S CB 0.107 63.272 63.200 -0.059 0.000 0.788 208 S HN 0.276 nan 8.310 nan 0.000 0.488 209 N N 3.582 122.238 118.700 -0.074 0.000 2.503 209 N HA 0.385 5.162 4.740 0.061 0.000 0.267 209 N C -2.792 172.695 175.510 -0.037 0.000 1.214 209 N CA -1.528 51.492 53.050 -0.050 0.000 0.959 209 N CB -0.084 38.375 38.487 -0.046 0.000 1.142 209 N HN 0.124 nan 8.380 nan 0.000 0.455 210 P HA -0.026 nan 4.420 nan 0.000 0.267 210 P C -0.333 176.947 177.300 -0.034 0.000 1.200 210 P CA -0.324 62.759 63.100 -0.029 0.000 0.772 210 P CB 0.374 32.060 31.700 -0.023 0.000 0.855 211 V N 0.617 120.508 119.914 -0.039 0.000 2.740 211 V HA 0.132 4.289 4.120 0.061 0.000 0.303 211 V C 0.032 176.093 176.094 -0.056 0.000 1.054 211 V CA -0.140 62.129 62.300 -0.051 0.000 1.106 211 V CB -0.271 31.519 31.823 -0.055 0.000 0.957 211 V HN 0.412 nan 8.190 nan 0.000 0.486 212 Q N 2.567 122.323 119.800 -0.074 0.000 2.333 212 Q HA 0.572 4.948 4.340 0.061 0.000 0.265 212 Q C -0.840 175.098 176.000 -0.103 0.000 0.989 212 Q CA -0.270 55.485 55.803 -0.080 0.000 0.842 212 Q CB 2.397 31.083 28.738 -0.086 0.000 1.262 212 Q HN 0.862 nan 8.270 nan 0.000 0.451 213 E N 1.837 121.984 120.200 -0.089 0.000 2.195 213 E HA 0.609 4.995 4.350 0.061 0.000 0.271 213 E C -1.619 174.929 176.600 -0.087 0.000 0.923 213 E CA -0.755 55.586 56.400 -0.099 0.000 0.790 213 E CB 1.777 31.435 29.700 -0.070 0.000 1.155 213 E HN 0.287 nan 8.360 nan 0.000 0.402 214 L N 2.385 123.545 121.223 -0.104 0.000 2.436 214 L HA 0.379 4.756 4.340 0.061 0.000 0.268 214 L C -1.528 175.322 176.870 -0.034 0.000 0.974 214 L CA -0.420 54.381 54.840 -0.064 0.000 0.826 214 L CB 1.925 43.942 42.059 -0.071 0.000 1.291 214 L HN 0.440 nan 8.230 nan 0.000 0.406 215 D N 4.046 124.453 120.400 0.011 0.000 2.313 215 D HA 0.347 5.024 4.640 0.061 0.000 0.239 215 D C -0.821 175.529 176.300 0.083 0.000 1.142 215 D CA 0.016 54.046 54.000 0.050 0.000 0.847 215 D CB 2.084 42.911 40.800 0.044 0.000 1.082 215 D HN 0.236 nan 8.370 nan 0.000 0.480 216 V N 3.450 123.450 119.914 0.144 0.000 2.398 216 V HA 0.204 4.360 4.120 0.061 0.000 0.286 216 V C 0.424 176.602 176.094 0.139 0.000 1.026 216 V CA -0.940 61.467 62.300 0.179 0.000 0.868 216 V CB 1.421 33.439 31.823 0.324 0.000 0.982 216 V HN 0.377 nan 8.190 nan 0.000 0.443 217 N N 2.249 121.008 118.700 0.098 0.000 2.518 217 N HA 0.129 4.906 4.740 0.061 0.000 0.266 217 N C 0.954 176.497 175.510 0.056 0.000 1.196 217 N CA -0.471 52.620 53.050 0.068 0.000 0.947 217 N CB 0.921 39.439 38.487 0.051 0.000 1.098 217 N HN 0.715 nan 8.380 nan 0.000 0.450 218 c N 0.315 118.939 118.600 0.039 0.000 2.425 218 c HA -0.074 4.533 4.570 0.061 0.000 0.277 218 c C 1.159 175.258 174.090 0.014 0.000 1.280 218 c CA 0.596 56.936 56.329 0.018 0.000 1.744 218 c CB -1.268 41.249 42.510 0.011 0.000 1.989 218 c HN 0.804 nan 8.230 nan 0.000 0.491 219 S N -0.654 115.057 115.700 0.019 0.000 2.614 219 S HA 0.591 5.098 4.470 0.061 0.000 0.288 219 S C 0.027 174.639 174.600 0.020 0.000 1.137 219 S CA 0.033 58.242 58.200 0.015 0.000 0.992 219 S CB 1.206 64.412 63.200 0.010 0.000 1.026 219 S HN 0.716 nan 8.310 nan 0.000 0.486 220 G N 0.000 108.812 108.800 0.019 0.000 5.446 220 G HA2 0.000 3.997 3.960 0.061 0.000 0.244 220 G HA3 0.000 3.997 3.960 0.061 0.000 0.244 220 G CA 0.000 45.112 45.100 0.020 0.000 0.502 220 G HN 0.000 nan 8.290 nan 0.000 0.925