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 1vh0_1_A DATA FIRST_RESID 1 DATA SEQUENCE LKITILAVGK LKEKYWKQAI AEYEKRLGPY TKIDIIEVPD EKAPENMSDK DATA SEQUENCE EIEQVKEKEG QRILAKIKPQ STVITLEIQG KMLSSEGLAQ ELNQRMTQGQ DATA SEQUENCE SDFVFVIGGS NGLHKDVLQR SNYALSFSKM TFPHQMMRVV LIEQVYRAFK DATA SEQUENCE IMRGEAY 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.972 176.870 0.169 0.000 1.165 1 L CA 0.000 54.949 54.840 0.181 0.000 0.813 1 L CB 0.000 42.161 42.059 0.169 0.000 0.961 2 K N 0.849 121.388 120.400 0.232 0.000 2.443 2 K HA 0.665 4.985 4.320 0.001 0.000 0.252 2 K C -1.661 175.114 176.600 0.292 0.000 0.933 2 K CA -0.336 56.070 56.287 0.199 0.000 0.792 2 K CB 1.518 34.104 32.500 0.142 0.000 1.185 2 K HN 0.072 nan 8.250 nan 0.000 0.425 3 I N 4.021 124.736 120.570 0.242 0.000 2.410 3 I HA 0.306 4.476 4.170 0.001 0.000 0.286 3 I C -0.652 175.615 176.117 0.250 0.000 1.009 3 I CA -0.447 61.039 61.300 0.310 0.000 1.111 3 I CB 1.491 39.661 38.000 0.283 0.000 1.262 3 I HN 0.674 nan 8.210 nan 0.000 0.443 4 T N 7.265 121.989 114.554 0.284 0.000 2.823 4 T HA 0.632 4.982 4.350 0.001 0.000 0.279 4 T C 0.173 175.031 174.700 0.264 0.000 0.998 4 T CA -0.323 61.904 62.100 0.212 0.000 0.994 4 T CB 1.692 70.650 68.868 0.149 0.000 0.960 4 T HN 0.241 nan 8.240 nan 0.000 0.448 5 I N 3.876 124.556 120.570 0.183 0.000 2.330 5 I HA 0.304 4.475 4.170 0.001 0.000 0.286 5 I C -0.793 175.392 176.117 0.114 0.000 1.025 5 I CA -0.731 60.667 61.300 0.164 0.000 1.197 5 I CB 1.129 39.184 38.000 0.091 0.000 1.358 5 I HN 0.269 nan 8.210 nan 0.000 0.467 6 L N 7.859 129.154 121.223 0.120 0.000 2.272 6 L HA 0.748 5.088 4.340 0.001 0.000 0.284 6 L C -0.100 176.805 176.870 0.059 0.000 1.045 6 L CA 0.001 54.887 54.840 0.077 0.000 0.842 6 L CB 0.647 42.750 42.059 0.074 0.000 1.224 6 L HN 0.611 nan 8.230 nan 0.000 0.430 7 A N 4.386 127.229 122.820 0.038 0.000 2.384 7 A HA 0.834 5.154 4.320 0.001 0.000 0.312 7 A C -1.101 176.477 177.584 -0.010 0.000 1.113 7 A CA -0.650 51.398 52.037 0.018 0.000 0.779 7 A CB 1.623 20.637 19.000 0.024 0.000 1.307 7 A HN 0.378 nan 8.150 nan 0.000 0.436 8 V N 1.286 121.167 119.914 -0.056 0.000 2.509 8 V HA 0.663 4.783 4.120 0.001 0.000 0.284 8 V C 0.918 176.938 176.094 -0.123 0.000 1.047 8 V CA 0.971 63.211 62.300 -0.100 0.000 0.952 8 V CB 0.364 32.097 31.823 -0.151 0.000 0.988 8 V HN 2.159 nan 8.190 nan 0.000 0.469 9 G N 4.712 113.476 108.800 -0.060 0.000 2.758 9 G HA2 -0.127 3.834 3.960 0.001 0.000 0.686 9 G HA3 -0.127 3.834 3.960 0.001 0.000 0.686 9 G C -0.649 174.279 174.900 0.046 0.000 1.389 9 G CA -0.645 44.452 45.100 -0.005 0.000 0.845 9 G HN 0.673 nan 8.290 nan 0.000 0.572 10 K N -0.708 119.730 120.400 0.063 0.000 2.240 10 K HA 0.715 5.035 4.320 0.001 0.000 0.237 10 K C -0.485 176.167 176.600 0.086 0.000 1.027 10 K CA -0.883 55.440 56.287 0.060 0.000 0.937 10 K CB 0.983 33.508 32.500 0.043 0.000 1.171 10 K HN 0.220 nan 8.250 nan 0.000 0.479 11 L N 1.958 123.224 121.223 0.071 0.000 2.287 11 L HA 0.206 4.547 4.340 0.001 0.000 0.287 11 L C 0.706 177.606 176.870 0.050 0.000 1.022 11 L CA 0.049 54.941 54.840 0.087 0.000 0.814 11 L CB 1.204 43.320 42.059 0.096 0.000 1.217 11 L HN 0.578 nan 8.230 nan 0.000 0.420 12 K N 0.995 121.416 120.400 0.035 0.000 2.353 12 K HA 0.201 4.522 4.320 0.001 0.000 0.195 12 K C 0.045 176.593 176.600 -0.086 0.000 1.031 12 K CA 0.296 56.576 56.287 -0.012 0.000 1.079 12 K CB 0.356 32.856 32.500 0.000 0.000 0.857 12 K HN 0.317 nan 8.250 nan 0.000 0.535 13 E N 0.862 120.972 120.200 -0.150 0.000 2.229 13 E HA 0.048 4.398 4.350 0.001 0.000 0.283 13 E C 0.422 176.765 176.600 -0.427 0.000 1.030 13 E CA -0.020 56.098 56.400 -0.470 0.000 0.836 13 E CB 1.344 30.460 29.700 -0.973 0.000 1.068 13 E HN 0.250 nan 8.360 nan 0.000 0.401 14 K N 3.489 123.678 120.400 -0.352 0.000 2.148 14 K HA -0.216 4.104 4.320 0.001 0.000 0.204 14 K C 1.469 177.980 176.600 -0.149 0.000 1.050 14 K CA 1.559 57.741 56.287 -0.175 0.000 0.942 14 K CB -0.417 32.032 32.500 -0.085 0.000 0.724 14 K HN 0.583 nan 8.250 nan 0.000 0.446 15 Y N -1.112 119.088 120.300 -0.167 0.000 2.293 15 Y HA 0.038 4.588 4.550 0.000 0.000 0.291 15 Y C 1.669 177.557 175.900 -0.019 0.000 1.137 15 Y CA 0.329 58.322 58.100 -0.179 0.000 1.202 15 Y CB -0.981 37.270 38.460 -0.348 0.000 0.990 15 Y HN 0.022 nan 8.280 nan 0.000 0.537 16 W N 1.246 122.476 121.300 -0.118 0.000 2.409 16 W HA -0.031 4.629 4.660 0.001 0.000 0.299 16 W C 2.336 178.846 176.519 -0.015 0.000 1.203 16 W CA 0.220 57.548 57.345 -0.028 0.000 1.298 16 W CB -0.028 29.372 29.460 -0.100 0.000 1.127 16 W HN -0.195 nan 8.180 nan 0.000 0.528 17 K N 0.836 121.338 120.400 0.171 0.000 2.097 17 K HA -0.162 4.158 4.320 0.001 0.000 0.206 17 K C 1.798 178.450 176.600 0.087 0.000 1.049 17 K CA 1.391 57.737 56.287 0.098 0.000 0.933 17 K CB -0.424 32.097 32.500 0.036 0.000 0.717 17 K HN 0.378 nan 8.250 nan 0.000 0.442 18 Q N -0.402 119.448 119.800 0.084 0.000 2.123 18 Q HA -0.053 4.288 4.340 0.001 0.000 0.199 18 Q C 2.084 178.137 176.000 0.088 0.000 0.966 18 Q CA 1.229 57.072 55.803 0.065 0.000 0.845 18 Q CB -0.077 28.695 28.738 0.056 0.000 0.907 18 Q HN 0.277 nan 8.270 nan 0.000 0.439 19 A N 0.816 123.742 122.820 0.176 0.000 1.873 19 A HA -0.176 4.144 4.320 0.001 0.000 0.215 19 A C 2.009 179.732 177.584 0.231 0.000 1.186 19 A CA 1.161 53.334 52.037 0.226 0.000 0.616 19 A CB -0.528 18.693 19.000 0.369 0.000 0.823 19 A HN 0.244 nan 8.150 nan 0.000 0.442 20 I N 0.213 120.903 120.570 0.201 0.000 2.208 20 I HA -0.283 3.887 4.170 0.001 0.000 0.245 20 I C 2.902 179.079 176.117 0.100 0.000 1.097 20 I CA 1.383 62.779 61.300 0.160 0.000 1.363 20 I CB -0.349 37.711 38.000 0.100 0.000 1.051 20 I HN 0.327 nan 8.210 nan 0.000 0.413 21 A N -0.145 122.707 122.820 0.054 0.000 1.908 21 A HA -0.286 4.034 4.320 0.001 0.000 0.218 21 A C 2.257 179.810 177.584 -0.053 0.000 1.181 21 A CA 2.112 54.152 52.037 0.005 0.000 0.627 21 A CB -0.675 18.325 19.000 0.001 0.000 0.818 21 A HN 0.426 nan 8.150 nan 0.000 0.445 22 E N -0.533 119.603 120.200 -0.107 0.000 2.023 22 E HA -0.214 4.136 4.350 0.001 0.000 0.196 22 E C 1.714 178.077 176.600 -0.395 0.000 1.003 22 E CA 1.997 58.228 56.400 -0.280 0.000 0.809 22 E CB -0.627 28.829 29.700 -0.406 0.000 0.755 22 E HN 0.677 nan 8.360 nan 0.000 0.449 23 Y N 1.142 121.371 120.300 -0.118 0.000 2.207 23 Y HA -0.133 4.417 4.550 0.001 0.000 0.287 23 Y C 2.354 178.155 175.900 -0.165 0.000 1.156 23 Y CA 1.656 59.639 58.100 -0.196 0.000 1.182 23 Y CB -0.329 38.065 38.460 -0.112 0.000 0.979 23 Y HN 0.192 nan 8.280 nan 0.000 0.521 24 E N -0.015 120.195 120.200 0.017 0.000 2.058 24 E HA -0.239 4.112 4.350 0.001 0.000 0.194 24 E C 2.044 178.621 176.600 -0.037 0.000 0.997 24 E CA 1.371 57.773 56.400 0.002 0.000 0.801 24 E CB -0.097 29.609 29.700 0.010 0.000 0.746 24 E HN 0.215 nan 8.360 nan 0.000 0.450 25 K N 0.766 121.121 120.400 -0.075 0.000 2.057 25 K HA -0.069 4.252 4.320 0.001 0.000 0.206 25 K C 2.018 178.558 176.600 -0.100 0.000 1.050 25 K CA 1.126 57.365 56.287 -0.080 0.000 0.935 25 K CB -0.200 32.243 32.500 -0.095 0.000 0.715 25 K HN 0.029 nan 8.250 nan 0.000 0.439 26 R N -0.067 120.301 120.500 -0.220 0.000 2.115 26 R HA 0.028 4.368 4.340 0.001 0.000 0.230 26 R C 2.258 178.527 176.300 -0.050 0.000 1.111 26 R CA 0.857 56.781 56.100 -0.293 0.000 0.976 26 R CB -0.284 29.491 30.300 -0.875 0.000 0.870 26 R HN 0.102 nan 8.270 nan 0.000 0.445 27 L N -0.159 121.049 121.223 -0.026 0.000 2.156 27 L HA -0.025 4.316 4.340 0.001 0.000 0.208 27 L C 2.438 179.365 176.870 0.095 0.000 1.095 27 L CA 0.830 55.715 54.840 0.077 0.000 0.770 27 L CB -0.736 41.323 42.059 0.001 0.000 0.914 27 L HN 0.350 nan 8.230 nan 0.000 0.439 28 G N 1.276 110.101 108.800 0.041 0.000 2.732 28 G HA2 -0.305 3.655 3.960 0.001 0.000 0.222 28 G HA3 -0.305 3.655 3.960 0.001 0.000 0.222 28 G C -0.674 174.227 174.900 0.002 0.000 1.203 28 G CA 1.192 46.299 45.100 0.011 0.000 0.780 28 G HN 0.294 nan 8.290 nan 0.000 0.621 29 P HA -0.127 nan 4.420 nan 0.000 0.217 29 P C 1.045 178.198 177.300 -0.245 0.000 1.148 29 P CA 1.267 64.286 63.100 -0.136 0.000 0.834 29 P CB -0.167 31.407 31.700 -0.211 0.000 0.783 30 Y N -1.881 118.335 120.300 -0.139 0.000 2.476 30 Y HA 0.131 4.681 4.550 0.001 0.000 0.283 30 Y C 0.828 176.538 175.900 -0.317 0.000 1.109 30 Y CA 0.556 58.516 58.100 -0.234 0.000 1.246 30 Y CB 0.075 38.280 38.460 -0.426 0.000 1.068 30 Y HN -0.133 nan 8.280 nan 0.000 0.552 31 T N -1.495 112.972 114.554 -0.146 0.000 2.786 31 T HA 0.243 4.593 4.350 0.001 0.000 0.316 31 T C -1.523 173.149 174.700 -0.047 0.000 1.503 31 T CA -1.297 60.727 62.100 -0.126 0.000 1.019 31 T CB 1.983 70.696 68.868 -0.258 0.000 1.415 31 T HN -0.302 nan 8.240 nan 0.000 0.496 32 K N 1.330 121.734 120.400 0.007 0.000 2.322 32 K HA 0.598 4.918 4.320 0.001 0.000 0.283 32 K C -0.963 175.659 176.600 0.038 0.000 1.042 32 K CA -0.692 55.609 56.287 0.025 0.000 0.958 32 K CB 0.102 32.629 32.500 0.045 0.000 0.984 32 K HN 0.585 nan 8.250 nan 0.000 0.473 33 I N 3.041 123.630 120.570 0.032 0.000 2.436 33 I HA 0.418 4.588 4.170 0.001 0.000 0.289 33 I C -1.494 174.656 176.117 0.055 0.000 1.010 33 I CA -0.224 61.106 61.300 0.050 0.000 1.098 33 I CB 1.589 39.608 38.000 0.030 0.000 1.266 33 I HN 0.723 nan 8.210 nan 0.000 0.434 34 D N 7.472 127.918 120.400 0.077 0.000 2.619 34 D HA 0.428 5.068 4.640 0.001 0.000 0.241 34 D C -1.337 175.006 176.300 0.071 0.000 1.087 34 D CA -0.401 53.639 54.000 0.066 0.000 0.851 34 D CB 2.223 43.062 40.800 0.065 0.000 1.474 34 D HN 0.317 nan 8.370 nan 0.000 0.478 35 I N 4.096 124.699 120.570 0.055 0.000 2.382 35 I HA 0.419 4.590 4.170 0.001 0.000 0.286 35 I C 0.048 176.192 176.117 0.046 0.000 1.002 35 I CA -0.553 60.779 61.300 0.053 0.000 1.135 35 I CB 1.275 39.301 38.000 0.044 0.000 1.288 35 I HN 0.302 nan 8.210 nan 0.000 0.448 36 I N 5.608 126.208 120.570 0.049 0.000 2.406 36 I HA 0.317 4.487 4.170 0.001 0.000 0.290 36 I C 0.123 176.260 176.117 0.033 0.000 0.999 36 I CA -0.517 60.806 61.300 0.038 0.000 1.124 36 I CB 1.928 39.952 38.000 0.039 0.000 1.289 36 I HN 0.489 nan 8.210 nan 0.000 0.441 37 E N 5.459 125.674 120.200 0.025 0.000 2.191 37 E HA 0.495 4.845 4.350 0.001 0.000 0.278 37 E C -0.887 175.719 176.600 0.011 0.000 0.972 37 E CA -0.751 55.660 56.400 0.019 0.000 0.804 37 E CB 2.580 32.292 29.700 0.020 0.000 1.110 37 E HN 0.420 nan 8.360 nan 0.000 0.394 38 V N 0.208 120.123 119.914 0.002 0.000 2.581 38 V HA 0.553 4.674 4.120 0.001 0.000 0.303 38 V C -2.616 173.471 176.094 -0.012 0.000 1.041 38 V CA -3.052 59.246 62.300 -0.004 0.000 0.907 38 V CB 1.201 33.021 31.823 -0.006 0.000 0.994 38 V HN 0.466 nan 8.190 nan 0.000 0.442 39 P HA 0.141 nan 4.420 nan 0.000 0.265 39 P C -0.705 176.582 177.300 -0.022 0.000 1.193 39 P CA 0.292 63.386 63.100 -0.010 0.000 0.765 39 P CB 0.227 31.924 31.700 -0.006 0.000 0.823 40 D N 1.455 121.839 120.400 -0.026 0.000 2.341 40 D HA 0.072 4.712 4.640 0.001 0.000 0.245 40 D C -0.113 176.175 176.300 -0.020 0.000 1.106 40 D CA -0.361 53.616 54.000 -0.039 0.000 0.905 40 D CB 0.685 41.456 40.800 -0.048 0.000 1.202 40 D HN 0.172 nan 8.370 nan 0.000 0.426 41 E N 0.963 121.150 120.200 -0.020 0.000 1.941 41 E HA 0.097 4.448 4.350 0.001 0.000 0.275 41 E C -0.853 175.746 176.600 -0.003 0.000 1.113 41 E CA -0.671 55.722 56.400 -0.011 0.000 0.878 41 E CB 0.105 29.797 29.700 -0.013 0.000 1.070 41 E HN 0.059 nan 8.360 nan 0.000 0.399 42 K N 2.353 122.754 120.400 0.002 0.000 2.511 42 K HA 0.225 4.546 4.320 0.001 0.000 0.277 42 K C -0.626 175.980 176.600 0.009 0.000 1.025 42 K CA 0.658 56.950 56.287 0.009 0.000 1.112 42 K CB 0.178 32.683 32.500 0.008 0.000 0.859 42 K HN 0.530 nan 8.250 nan 0.000 0.485 43 A N 4.368 127.196 122.820 0.014 0.000 2.586 43 A HA 0.620 4.940 4.320 0.001 0.000 0.290 43 A C -2.581 175.014 177.584 0.017 0.000 1.086 43 A CA -1.282 50.763 52.037 0.014 0.000 0.665 43 A CB 0.203 19.211 19.000 0.013 0.000 1.279 43 A HN 0.527 nan 8.150 nan 0.000 0.423 44 P HA 0.235 nan 4.420 nan 0.000 0.272 44 P C 0.511 177.824 177.300 0.022 0.000 1.248 44 P CA 0.097 63.208 63.100 0.018 0.000 0.799 44 P CB 0.403 32.112 31.700 0.015 0.000 0.997 45 E N -0.489 119.725 120.200 0.023 0.000 2.251 45 E HA -0.003 4.347 4.350 0.001 0.000 0.194 45 E C -0.095 176.519 176.600 0.024 0.000 0.964 45 E CA 0.146 56.562 56.400 0.027 0.000 0.868 45 E CB -0.223 29.495 29.700 0.030 0.000 0.828 45 E HN 0.305 nan 8.360 nan 0.000 0.481 46 N N 0.889 119.601 118.700 0.020 0.000 2.414 46 N HA 0.306 5.046 4.740 0.001 0.000 0.256 46 N C -1.113 174.407 175.510 0.016 0.000 1.029 46 N CA 0.135 53.196 53.050 0.018 0.000 0.948 46 N CB 0.860 39.356 38.487 0.016 0.000 1.102 46 N HN 0.067 nan 8.380 nan 0.000 0.496 47 M N 0.662 120.272 119.600 0.016 0.000 2.550 47 M HA 0.362 4.842 4.480 0.001 0.000 0.292 47 M C -0.150 176.158 176.300 0.013 0.000 1.221 47 M CA -0.946 54.363 55.300 0.015 0.000 0.873 47 M CB 2.042 34.652 32.600 0.016 0.000 1.727 47 M HN 0.482 nan 8.290 nan 0.000 0.459 48 S N -0.378 115.330 115.700 0.012 0.000 2.589 48 S HA 0.116 4.587 4.470 0.001 0.000 0.265 48 S C 0.291 174.899 174.600 0.013 0.000 1.342 48 S CA -0.411 57.795 58.200 0.011 0.000 1.005 48 S CB 0.612 63.819 63.200 0.010 0.000 0.909 48 S HN 0.671 nan 8.310 nan 0.000 0.555 49 D N 0.624 121.030 120.400 0.011 0.000 2.144 49 D HA -0.089 4.551 4.640 0.001 0.000 0.199 49 D C 1.737 178.046 176.300 0.015 0.000 0.984 49 D CA 1.218 55.225 54.000 0.011 0.000 0.834 49 D CB -0.218 40.586 40.800 0.007 0.000 0.955 49 D HN 0.666 nan 8.370 nan 0.000 0.465 50 K N 0.651 121.060 120.400 0.015 0.000 2.032 50 K HA -0.168 4.152 4.320 0.001 0.000 0.209 50 K C 1.838 178.451 176.600 0.021 0.000 1.048 50 K CA 1.250 57.547 56.287 0.017 0.000 0.927 50 K CB 0.083 32.591 32.500 0.014 0.000 0.712 50 K HN 0.135 nan 8.250 nan 0.000 0.441 51 E N 0.300 120.510 120.200 0.017 0.000 2.152 51 E HA -0.133 4.217 4.350 0.001 0.000 0.192 51 E C 2.023 178.636 176.600 0.022 0.000 0.983 51 E CA 0.622 57.033 56.400 0.017 0.000 0.818 51 E CB 0.057 29.766 29.700 0.014 0.000 0.758 51 E HN 0.235 nan 8.360 nan 0.000 0.467 52 I N 1.684 122.268 120.570 0.023 0.000 2.127 52 I HA -0.252 3.918 4.170 0.001 0.000 0.241 52 I C 2.229 178.370 176.117 0.041 0.000 1.075 52 I CA 1.428 62.744 61.300 0.026 0.000 1.334 52 I CB -1.107 36.906 38.000 0.022 0.000 1.040 52 I HN 0.108 nan 8.210 nan 0.000 0.405 53 E N 0.740 120.969 120.200 0.049 0.000 2.118 53 E HA -0.228 4.122 4.350 0.001 0.000 0.195 53 E C 2.184 178.841 176.600 0.095 0.000 0.992 53 E CA 1.120 57.573 56.400 0.089 0.000 0.804 53 E CB -0.279 29.470 29.700 0.081 0.000 0.741 53 E HN 0.627 nan 8.360 nan 0.000 0.458 54 Q N 0.012 119.841 119.800 0.048 0.000 2.119 54 Q HA -0.062 4.279 4.340 0.001 0.000 0.201 54 Q C 2.376 178.382 176.000 0.010 0.000 0.972 54 Q CA 1.056 56.873 55.803 0.022 0.000 0.847 54 Q CB -0.013 28.733 28.738 0.012 0.000 0.903 54 Q HN 0.100 nan 8.270 nan 0.000 0.433 55 V N 1.395 121.320 119.914 0.019 0.000 2.343 55 V HA -0.269 3.851 4.120 0.001 0.000 0.247 55 V C 2.029 178.130 176.094 0.012 0.000 1.051 55 V CA 1.837 64.143 62.300 0.009 0.000 1.036 55 V CB -0.366 31.464 31.823 0.012 0.000 0.654 55 V HN 0.280 nan 8.190 nan 0.000 0.451 56 K N -0.168 120.261 120.400 0.048 0.000 2.057 56 K HA -0.225 4.095 4.320 0.001 0.000 0.207 56 K C 2.237 178.859 176.600 0.037 0.000 1.049 56 K CA 1.760 58.096 56.287 0.081 0.000 0.931 56 K CB -0.180 32.413 32.500 0.156 0.000 0.714 56 K HN 0.553 nan 8.250 nan 0.000 0.440 57 E N 1.258 121.432 120.200 -0.044 0.000 2.110 57 E HA -0.195 4.155 4.350 0.001 0.000 0.193 57 E C 1.570 178.048 176.600 -0.203 0.000 0.988 57 E CA 1.211 57.387 56.400 -0.372 0.000 0.804 57 E CB 0.230 29.700 29.700 -0.383 0.000 0.745 57 E HN 0.165 nan 8.360 nan 0.000 0.458 58 K N 0.234 120.575 120.400 -0.098 0.000 2.062 58 K HA -0.123 4.197 4.320 0.001 0.000 0.205 58 K C 2.130 178.696 176.600 -0.057 0.000 1.051 58 K CA 1.341 57.587 56.287 -0.070 0.000 0.941 58 K CB -0.019 32.456 32.500 -0.042 0.000 0.719 58 K HN 0.187 nan 8.250 nan 0.000 0.440 59 E N -0.026 120.148 120.200 -0.044 0.000 2.106 59 E HA -0.123 4.228 4.350 0.001 0.000 0.192 59 E C 2.099 178.681 176.600 -0.031 0.000 0.984 59 E CA 0.984 57.364 56.400 -0.033 0.000 0.806 59 E CB -0.087 29.596 29.700 -0.028 0.000 0.750 59 E HN 0.418 nan 8.360 nan 0.000 0.458 60 G N 1.543 110.320 108.800 -0.038 0.000 2.402 60 G HA2 -0.316 3.644 3.960 0.001 0.000 0.216 60 G HA3 -0.316 3.644 3.960 0.001 0.000 0.216 60 G C 1.508 176.382 174.900 -0.043 0.000 1.162 60 G CA 0.878 45.965 45.100 -0.022 0.000 0.777 60 G HN 0.330 nan 8.290 nan 0.000 0.539 61 Q N -0.018 119.733 119.800 -0.081 0.000 2.224 61 Q HA 0.014 4.355 4.340 0.001 0.000 0.203 61 Q C 2.384 178.362 176.000 -0.036 0.000 0.970 61 Q CA 0.796 56.561 55.803 -0.063 0.000 0.865 61 Q CB -0.282 28.407 28.738 -0.080 0.000 0.922 61 Q HN 0.388 nan 8.270 nan 0.000 0.445 62 R N 0.265 120.746 120.500 -0.032 0.000 2.119 62 R HA 0.108 4.449 4.340 0.001 0.000 0.222 62 R C 2.291 178.585 176.300 -0.010 0.000 1.088 62 R CA 1.026 57.115 56.100 -0.019 0.000 0.984 62 R CB -0.090 30.199 30.300 -0.019 0.000 0.884 62 R HN 0.322 nan 8.270 nan 0.000 0.447 63 I N 0.919 121.484 120.570 -0.008 0.000 2.202 63 I HA -0.277 3.894 4.170 0.001 0.000 0.242 63 I C 2.092 178.212 176.117 0.006 0.000 1.091 63 I CA 1.329 62.631 61.300 0.004 0.000 1.368 63 I CB -0.162 37.844 38.000 0.010 0.000 1.058 63 I HN 0.138 nan 8.210 nan 0.000 0.410 64 L N 0.452 121.676 121.223 0.001 0.000 2.141 64 L HA -0.159 4.181 4.340 0.001 0.000 0.209 64 L C 2.713 179.582 176.870 -0.002 0.000 1.094 64 L CA 1.049 55.890 54.840 0.002 0.000 0.763 64 L CB -0.614 41.445 42.059 -0.000 0.000 0.908 64 L HN 0.225 nan 8.230 nan 0.000 0.437 65 A N -0.383 122.434 122.820 -0.005 0.000 2.067 65 A HA -0.137 4.184 4.320 0.001 0.000 0.219 65 A C 2.228 179.812 177.584 -0.000 0.000 1.158 65 A CA 1.164 53.198 52.037 -0.005 0.000 0.661 65 A CB -0.188 18.808 19.000 -0.008 0.000 0.801 65 A HN 0.289 nan 8.150 nan 0.000 0.452 66 K N -0.652 119.750 120.400 0.003 0.000 2.400 66 K HA 0.215 4.536 4.320 0.001 0.000 0.194 66 K C -0.271 176.334 176.600 0.009 0.000 1.033 66 K CA 0.192 56.484 56.287 0.008 0.000 1.021 66 K CB 0.152 32.660 32.500 0.014 0.000 0.808 66 K HN 0.461 nan 8.250 nan 0.000 0.505 67 I N 2.781 123.355 120.570 0.006 0.000 2.312 67 I HA 0.046 4.216 4.170 0.001 0.000 0.291 67 I C 0.546 176.661 176.117 -0.005 0.000 1.031 67 I CA -0.317 60.984 61.300 0.003 0.000 1.293 67 I CB 0.899 38.901 38.000 0.003 0.000 1.403 67 I HN -0.023 nan 8.210 nan 0.000 0.484 68 K N 8.465 128.860 120.400 -0.008 0.000 2.319 68 K HA 0.234 4.555 4.320 0.001 0.000 0.265 68 K C -1.873 174.714 176.600 -0.021 0.000 1.000 68 K CA -1.169 55.110 56.287 -0.013 0.000 0.943 68 K CB -0.634 31.858 32.500 -0.014 0.000 0.950 68 K HN 0.451 nan 8.250 nan 0.000 0.485 69 P HA -0.131 nan 4.420 nan 0.000 0.223 69 P C 0.327 177.606 177.300 -0.034 0.000 1.151 69 P CA 1.038 64.124 63.100 -0.023 0.000 0.787 69 P CB 0.413 32.102 31.700 -0.018 0.000 0.788 70 Q N -0.840 118.935 119.800 -0.041 0.000 2.403 70 Q HA 0.134 4.474 4.340 0.001 0.000 0.203 70 Q C 0.678 176.624 176.000 -0.089 0.000 0.932 70 Q CA 0.178 55.947 55.803 -0.057 0.000 0.945 70 Q CB -0.337 28.370 28.738 -0.051 0.000 1.045 70 Q HN 0.084 nan 8.270 nan 0.000 0.511 71 S N 0.713 116.362 115.700 -0.085 0.000 2.572 71 S HA 0.137 4.608 4.470 0.001 0.000 0.279 71 S C 0.093 174.597 174.600 -0.161 0.000 1.341 71 S CA -0.176 57.950 58.200 -0.123 0.000 1.043 71 S CB 0.791 63.944 63.200 -0.079 0.000 0.887 71 S HN 0.120 nan 8.310 nan 0.000 0.516 72 T N 3.302 117.686 114.554 -0.284 0.000 2.723 72 T HA 0.260 4.610 4.350 0.001 0.000 0.297 72 T C -0.184 174.419 174.700 -0.163 0.000 0.925 72 T CA -0.261 61.672 62.100 -0.279 0.000 1.030 72 T CB 0.089 68.669 68.868 -0.480 0.000 0.905 72 T HN 0.305 nan 8.240 nan 0.000 0.502 73 V N 6.559 126.421 119.914 -0.087 0.000 2.383 73 V HA 0.405 4.525 4.120 0.001 0.000 0.275 73 V C 0.187 176.266 176.094 -0.025 0.000 1.036 73 V CA -0.589 61.681 62.300 -0.051 0.000 0.889 73 V CB 0.871 32.684 31.823 -0.017 0.000 0.985 73 V HN 0.766 nan 8.190 nan 0.000 0.459 74 I N 5.201 125.724 120.570 -0.078 0.000 2.382 74 I HA 0.345 4.515 4.170 0.001 0.000 0.286 74 I C 0.359 176.537 176.117 0.101 0.000 1.002 74 I CA -0.302 60.994 61.300 -0.007 0.000 1.135 74 I CB 2.012 39.859 38.000 -0.254 0.000 1.288 74 I HN 0.626 nan 8.210 nan 0.000 0.448 75 T N 4.260 118.893 114.554 0.131 0.000 2.799 75 T HA 0.553 4.903 4.350 0.001 0.000 0.286 75 T C -0.386 174.415 174.700 0.169 0.000 0.973 75 T CA -0.784 61.393 62.100 0.128 0.000 1.035 75 T CB 1.516 70.428 68.868 0.073 0.000 0.932 75 T HN 0.135 nan 8.240 nan 0.000 0.469 76 L N 2.932 124.260 121.223 0.175 0.000 2.278 76 L HA 0.490 4.830 4.340 0.001 0.000 0.287 76 L C 0.375 177.304 176.870 0.099 0.000 1.072 76 L CA 0.241 55.190 54.840 0.181 0.000 0.819 76 L CB 0.349 42.488 42.059 0.134 0.000 1.176 76 L HN 0.879 nan 8.230 nan 0.000 0.435 77 E N 3.009 123.262 120.200 0.088 0.000 2.275 77 E HA 0.314 4.664 4.350 0.001 0.000 0.270 77 E C 0.905 177.516 176.600 0.018 0.000 0.882 77 E CA -0.555 55.865 56.400 0.034 0.000 0.758 77 E CB 1.191 30.899 29.700 0.014 0.000 1.195 77 E HN 0.548 nan 8.360 nan 0.000 0.419 78 I N 0.909 121.471 120.570 -0.013 0.000 2.567 78 I HA -0.152 4.019 4.170 0.001 0.000 0.257 78 I C 1.091 177.189 176.117 -0.032 0.000 1.184 78 I CA 0.870 62.147 61.300 -0.038 0.000 1.451 78 I CB -0.118 37.837 38.000 -0.075 0.000 1.089 78 I HN 0.519 nan 8.210 nan 0.000 0.441 79 Q N 1.948 121.730 119.800 -0.029 0.000 2.212 79 Q HA 0.301 4.641 4.340 0.001 0.000 0.213 79 Q C 0.956 176.929 176.000 -0.044 0.000 0.874 79 Q CA -0.117 55.664 55.803 -0.035 0.000 0.965 79 Q CB 0.848 29.565 28.738 -0.035 0.000 1.074 79 Q HN 0.683 nan 8.270 nan 0.000 0.473 80 G N 0.369 109.145 108.800 -0.041 0.000 2.574 80 G HA2 0.212 4.172 3.960 0.001 0.000 0.248 80 G HA3 0.212 4.172 3.960 0.001 0.000 0.248 80 G C -0.499 174.350 174.900 -0.086 0.000 1.422 80 G CA -0.653 44.400 45.100 -0.077 0.000 1.051 80 G HN 0.017 nan 8.290 nan 0.000 0.560 81 K N 0.559 120.873 120.400 -0.143 0.000 2.383 81 K HA 0.132 4.452 4.320 0.001 0.000 0.286 81 K C -0.128 176.462 176.600 -0.018 0.000 1.051 81 K CA 0.267 56.496 56.287 -0.096 0.000 0.974 81 K CB 0.718 33.130 32.500 -0.146 0.000 0.968 81 K HN 0.251 nan 8.250 nan 0.000 0.475 82 M N 5.783 125.371 119.600 -0.020 0.000 2.497 82 M HA 0.154 4.635 4.480 0.001 0.000 0.336 82 M C -0.478 175.806 176.300 -0.026 0.000 1.378 82 M CA -0.230 55.054 55.300 -0.026 0.000 1.375 82 M CB 0.046 32.630 32.600 -0.028 0.000 1.337 82 M HN 0.304 nan 8.290 nan 0.000 0.461 83 L N 2.032 123.233 121.223 -0.036 0.000 2.350 83 L HA 0.340 4.680 4.340 0.001 0.000 0.275 83 L C 0.920 177.738 176.870 -0.086 0.000 1.099 83 L CA -0.545 54.270 54.840 -0.042 0.000 0.808 83 L CB 1.195 43.234 42.059 -0.032 0.000 1.149 83 L HN 0.617 nan 8.230 nan 0.000 0.442 84 S N 0.969 116.631 115.700 -0.062 0.000 2.617 84 S HA 0.099 4.570 4.470 0.001 0.000 0.259 84 S C 1.149 175.695 174.600 -0.090 0.000 1.301 84 S CA -0.595 57.565 58.200 -0.067 0.000 0.984 84 S CB 1.139 64.312 63.200 -0.045 0.000 0.954 84 S HN 0.597 nan 8.310 nan 0.000 0.572 85 S N 1.018 116.669 115.700 -0.082 0.000 2.382 85 S HA -0.116 4.354 4.470 0.001 0.000 0.228 85 S C 1.744 176.294 174.600 -0.083 0.000 1.027 85 S CA 1.678 59.826 58.200 -0.086 0.000 0.991 85 S CB -0.601 62.566 63.200 -0.054 0.000 0.823 85 S HN 0.791 nan 8.310 nan 0.000 0.469 86 E N 0.905 121.065 120.200 -0.067 0.000 2.107 86 E HA 0.063 4.413 4.350 0.001 0.000 0.191 86 E C 2.277 178.833 176.600 -0.074 0.000 0.982 86 E CA 0.862 57.223 56.400 -0.066 0.000 0.809 86 E CB -0.864 28.807 29.700 -0.048 0.000 0.756 86 E HN 0.459 nan 8.360 nan 0.000 0.459 87 G N 1.232 109.992 108.800 -0.066 0.000 2.442 87 G HA2 -0.264 3.697 3.960 0.001 0.000 0.219 87 G HA3 -0.264 3.697 3.960 0.001 0.000 0.219 87 G C 1.551 176.399 174.900 -0.086 0.000 1.141 87 G CA 0.939 46.003 45.100 -0.060 0.000 0.763 87 G HN 0.235 nan 8.290 nan 0.000 0.554 88 L N 0.985 122.144 121.223 -0.107 0.000 2.109 88 L HA 0.306 4.647 4.340 0.001 0.000 0.207 88 L C 3.014 179.786 176.870 -0.164 0.000 1.086 88 L CA 1.955 56.716 54.840 -0.132 0.000 0.760 88 L CB -0.515 41.465 42.059 -0.132 0.000 0.910 88 L HN 0.203 nan 8.230 nan 0.000 0.437 89 A N -0.873 121.852 122.820 -0.159 0.000 1.902 89 A HA -0.271 4.049 4.320 0.001 0.000 0.217 89 A C 2.328 179.805 177.584 -0.177 0.000 1.181 89 A CA 1.796 53.715 52.037 -0.197 0.000 0.623 89 A CB -0.741 18.163 19.000 -0.160 0.000 0.818 89 A HN 0.658 nan 8.150 nan 0.000 0.443 90 Q N -0.636 119.086 119.800 -0.130 0.000 2.084 90 Q HA -0.257 4.084 4.340 0.001 0.000 0.202 90 Q C 2.025 177.956 176.000 -0.116 0.000 0.978 90 Q CA 2.002 57.743 55.803 -0.104 0.000 0.844 90 Q CB -0.158 28.537 28.738 -0.073 0.000 0.898 90 Q HN 0.651 nan 8.270 nan 0.000 0.426 91 E N 0.528 120.643 120.200 -0.142 0.000 2.031 91 E HA -0.167 4.184 4.350 0.001 0.000 0.193 91 E C 2.033 178.519 176.600 -0.190 0.000 0.994 91 E CA 1.530 57.822 56.400 -0.180 0.000 0.800 91 E CB -0.407 29.125 29.700 -0.281 0.000 0.752 91 E HN 0.463 nan 8.360 nan 0.000 0.447 92 L N 0.516 121.595 121.223 -0.240 0.000 2.017 92 L HA -0.180 4.161 4.340 0.001 0.000 0.208 92 L C 2.500 179.227 176.870 -0.238 0.000 1.073 92 L CA 1.461 56.111 54.840 -0.318 0.000 0.745 92 L CB -0.803 40.965 42.059 -0.486 0.000 0.894 92 L HN 0.245 nan 8.230 nan 0.000 0.432 93 N N 0.054 118.626 118.700 -0.213 0.000 2.007 93 N HA -0.300 4.440 4.740 0.001 0.000 0.197 93 N C 1.942 177.413 175.510 -0.064 0.000 1.050 93 N CA 1.796 54.761 53.050 -0.141 0.000 0.856 93 N CB -0.274 38.139 38.487 -0.122 0.000 1.050 93 N HN 0.244 nan 8.380 nan 0.000 0.423 94 Q N 0.006 119.772 119.800 -0.057 0.000 2.133 94 Q HA -0.234 4.107 4.340 0.001 0.000 0.208 94 Q C 1.711 177.718 176.000 0.011 0.000 0.991 94 Q CA 1.535 57.323 55.803 -0.024 0.000 0.867 94 Q CB -0.084 28.636 28.738 -0.031 0.000 0.911 94 Q HN 0.376 nan 8.270 nan 0.000 0.417 95 R N -0.074 120.447 120.500 0.035 0.000 2.066 95 R HA -0.056 4.284 4.340 0.001 0.000 0.232 95 R C 2.420 178.820 176.300 0.167 0.000 1.131 95 R CA 1.520 57.694 56.100 0.123 0.000 0.955 95 R CB -0.979 29.485 30.300 0.273 0.000 0.851 95 R HN 0.394 nan 8.270 nan 0.000 0.432 96 M N 0.261 119.972 119.600 0.186 0.000 2.080 96 M HA -0.160 4.321 4.480 0.001 0.000 0.260 96 M C 2.267 178.624 176.300 0.094 0.000 1.068 96 M CA 1.917 57.324 55.300 0.178 0.000 1.109 96 M CB -0.616 32.050 32.600 0.110 0.000 1.342 96 M HN 0.106 nan 8.290 nan 0.000 0.405 97 T N 0.366 114.952 114.554 0.053 0.000 2.597 97 T HA -0.229 4.121 4.350 0.001 0.000 0.267 97 T C 1.246 175.966 174.700 0.034 0.000 1.053 97 T CA 1.404 63.523 62.100 0.033 0.000 1.165 97 T CB -0.325 68.552 68.868 0.015 0.000 0.863 97 T HN 0.493 nan 8.240 nan 0.000 0.427 98 Q N 0.449 120.269 119.800 0.033 0.000 2.283 98 Q HA 0.329 4.669 4.340 0.001 0.000 0.223 98 Q C 1.437 177.450 176.000 0.022 0.000 0.918 98 Q CA 0.284 56.101 55.803 0.023 0.000 0.952 98 Q CB -0.172 28.576 28.738 0.017 0.000 1.030 98 Q HN 0.661 nan 8.270 nan 0.000 0.452 99 G N 0.187 109.006 108.800 0.031 0.000 2.241 99 G HA2 -0.316 3.644 3.960 0.001 0.000 0.244 99 G HA3 -0.316 3.644 3.960 0.001 0.000 0.244 99 G C 0.112 175.015 174.900 0.006 0.000 0.998 99 G CA -0.309 44.803 45.100 0.019 0.000 0.621 99 G HN 0.433 nan 8.290 nan 0.000 0.519 100 Q N 0.462 120.262 119.800 -0.000 0.000 2.314 100 Q HA 0.545 4.885 4.340 0.001 0.000 0.258 100 Q C 0.999 176.992 176.000 -0.013 0.000 0.954 100 Q CA 0.529 56.263 55.803 -0.114 0.000 0.890 100 Q CB 1.052 29.642 28.738 -0.247 0.000 1.210 100 Q HN 0.577 nan 8.270 nan 0.000 0.410 101 S N -0.387 115.251 115.700 -0.104 0.000 2.817 101 S HA 0.096 4.566 4.470 0.001 0.000 0.262 101 S C -0.345 174.310 174.600 0.093 0.000 1.051 101 S CA -0.451 57.829 58.200 0.132 0.000 1.185 101 S CB 0.610 63.864 63.200 0.090 0.000 1.152 101 S HN 0.557 nan 8.310 nan 0.000 0.653 102 D N 0.822 121.072 120.400 -0.250 0.000 2.462 102 D HA 0.532 5.172 4.640 0.001 0.000 0.245 102 D C -1.792 174.276 176.300 -0.387 0.000 1.122 102 D CA -0.369 53.546 54.000 -0.141 0.000 0.864 102 D CB 0.693 41.431 40.800 -0.103 0.000 1.098 102 D HN 0.112 nan 8.370 nan 0.000 0.541 103 F N 2.233 122.191 119.950 0.013 0.000 2.493 103 F HA 0.408 4.935 4.527 0.001 0.000 0.329 103 F C 0.129 175.900 175.800 -0.049 0.000 1.126 103 F CA -0.920 57.039 58.000 -0.069 0.000 0.937 103 F CB 2.091 41.052 39.000 -0.066 0.000 1.146 103 F HN -0.053 nan 8.300 nan 0.000 0.442 104 V N 4.659 124.579 119.914 0.011 0.000 2.378 104 V HA 0.370 4.490 4.120 0.001 0.000 0.288 104 V C -0.693 175.381 176.094 -0.032 0.000 1.016 104 V CA -0.863 61.466 62.300 0.047 0.000 0.840 104 V CB 1.077 32.916 31.823 0.027 0.000 0.994 104 V HN 0.480 nan 8.190 nan 0.000 0.431 105 F N 3.915 123.947 119.950 0.137 0.000 2.415 105 F HA 0.620 5.147 4.527 0.001 0.000 0.348 105 F C 0.226 176.079 175.800 0.088 0.000 1.119 105 F CA -0.613 57.465 58.000 0.129 0.000 1.069 105 F CB 1.797 40.877 39.000 0.134 0.000 1.124 105 F HN 0.184 nan 8.300 nan 0.000 0.472 106 V N 5.020 125.068 119.914 0.224 0.000 2.581 106 V HA 0.493 4.613 4.120 0.001 0.000 0.303 106 V C -0.076 176.088 176.094 0.116 0.000 1.041 106 V CA -0.863 61.519 62.300 0.137 0.000 0.907 106 V CB 2.014 33.891 31.823 0.088 0.000 0.994 106 V HN 0.504 nan 8.190 nan 0.000 0.442 107 I N 3.038 123.651 120.570 0.071 0.000 2.447 107 I HA 0.555 4.726 4.170 0.001 0.000 0.287 107 I C 0.781 176.902 176.117 0.007 0.000 1.023 107 I CA -0.386 60.937 61.300 0.038 0.000 1.083 107 I CB 1.769 39.782 38.000 0.021 0.000 1.245 107 I HN 0.731 nan 8.210 nan 0.000 0.434 108 G N 3.630 112.430 108.800 0.000 0.000 2.621 108 G HA2 0.531 4.491 3.960 0.001 0.000 0.271 108 G HA3 0.531 4.491 3.960 0.001 0.000 0.271 108 G C 0.373 175.198 174.900 -0.125 0.000 1.236 108 G CA -0.188 44.889 45.100 -0.038 0.000 0.958 108 G HN 0.714 nan 8.290 nan 0.000 0.512 109 G N -1.394 107.294 108.800 -0.187 0.000 2.489 109 G HA2 0.319 4.279 3.960 0.001 0.000 0.271 109 G HA3 0.319 4.279 3.960 0.001 0.000 0.271 109 G C 1.616 176.405 174.900 -0.185 0.000 1.427 109 G CA 0.855 45.727 45.100 -0.379 0.000 1.057 109 G HN 1.074 nan 8.290 nan 0.000 0.532 110 S N -0.633 115.009 115.700 -0.096 0.000 2.419 110 S HA -0.130 4.341 4.470 0.001 0.000 0.235 110 S C 1.447 176.083 174.600 0.061 0.000 1.019 110 S CA 1.688 59.953 58.200 0.108 0.000 0.982 110 S CB -0.329 62.950 63.200 0.131 0.000 0.789 110 S HN 0.500 nan 8.310 nan 0.000 0.490 111 N N 1.431 120.144 118.700 0.021 0.000 2.251 111 N HA 0.297 5.037 4.740 0.001 0.000 0.217 111 N C 0.914 176.434 175.510 0.017 0.000 1.124 111 N CA 0.635 53.699 53.050 0.023 0.000 0.843 111 N CB 0.650 39.150 38.487 0.021 0.000 1.024 111 N HN 0.622 nan 8.380 nan 0.000 0.501 112 G N 0.939 109.746 108.800 0.012 0.000 2.660 112 G HA2 -0.235 3.725 3.960 0.001 0.000 0.215 112 G HA3 -0.235 3.725 3.960 0.001 0.000 0.215 112 G C -0.895 174.013 174.900 0.012 0.000 1.345 112 G CA -0.737 44.369 45.100 0.010 0.000 0.877 112 G HN 0.152 nan 8.290 nan 0.000 0.549 113 L N 0.682 121.915 121.223 0.017 0.000 2.317 113 L HA 0.451 4.791 4.340 0.001 0.000 0.281 113 L C 1.152 178.052 176.870 0.050 0.000 1.024 113 L CA -1.065 53.797 54.840 0.037 0.000 0.810 113 L CB 1.724 43.803 42.059 0.032 0.000 1.240 113 L HN 0.800 nan 8.230 nan 0.000 0.427 114 H N 3.587 122.652 119.070 -0.008 0.000 2.836 114 H HA -0.016 4.540 4.556 0.001 0.000 0.368 114 H C 0.637 175.962 175.328 -0.006 0.000 1.164 114 H CA 0.450 56.494 56.048 -0.007 0.000 1.425 114 H CB 1.264 31.022 29.762 -0.007 0.000 1.414 114 H HN 0.700 nan 8.280 nan 0.000 0.614 115 K N 2.374 122.463 120.400 -0.518 0.000 2.209 115 K HA -0.146 4.174 4.320 0.001 0.000 0.204 115 K C 0.785 177.382 176.600 -0.005 0.000 1.048 115 K CA 1.589 57.741 56.287 -0.224 0.000 0.940 115 K CB 0.133 32.487 32.500 -0.244 0.000 0.729 115 K HN 0.459 nan 8.250 nan 0.000 0.451 116 D N 1.541 122.088 120.400 0.246 0.000 2.104 116 D HA -0.129 4.511 4.640 0.001 0.000 0.194 116 D C 2.127 178.491 176.300 0.106 0.000 0.994 116 D CA 1.315 55.434 54.000 0.199 0.000 0.830 116 D CB -0.235 40.707 40.800 0.236 0.000 0.959 116 D HN 0.085 nan 8.370 nan 0.000 0.452 117 V N 1.188 121.173 119.914 0.118 0.000 2.343 117 V HA -0.206 3.915 4.120 0.001 0.000 0.247 117 V C 2.615 178.734 176.094 0.042 0.000 1.051 117 V CA 1.087 63.427 62.300 0.066 0.000 1.036 117 V CB -0.480 31.383 31.823 0.065 0.000 0.654 117 V HN 0.221 nan 8.190 nan 0.000 0.451 118 L N -0.555 120.686 121.223 0.031 0.000 2.191 118 L HA -0.206 4.135 4.340 0.001 0.000 0.212 118 L C 2.541 179.413 176.870 0.003 0.000 1.103 118 L CA 1.447 56.291 54.840 0.007 0.000 0.769 118 L CB -0.551 41.497 42.059 -0.017 0.000 0.908 118 L HN 0.409 nan 8.230 nan 0.000 0.438 119 Q N -0.563 119.243 119.800 0.010 0.000 2.331 119 Q HA -0.133 4.207 4.340 0.001 0.000 0.203 119 Q C 2.090 178.095 176.000 0.008 0.000 0.944 119 Q CA 0.417 56.223 55.803 0.005 0.000 0.892 119 Q CB 0.108 28.851 28.738 0.009 0.000 0.983 119 Q HN 0.211 nan 8.270 nan 0.000 0.482 120 R N 0.805 121.314 120.500 0.015 0.000 2.236 120 R HA 0.055 4.395 4.340 0.001 0.000 0.208 120 R C 0.576 176.881 176.300 0.009 0.000 1.036 120 R CA 0.291 56.397 56.100 0.011 0.000 1.001 120 R CB -0.214 30.094 30.300 0.014 0.000 0.896 120 R HN -0.069 nan 8.270 nan 0.000 0.464 121 S N -0.171 115.536 115.700 0.013 0.000 2.552 121 S HA -0.003 4.467 4.470 0.001 0.000 0.289 121 S C 0.440 175.054 174.600 0.023 0.000 1.304 121 S CA -0.097 58.115 58.200 0.020 0.000 1.063 121 S CB 0.354 63.566 63.200 0.020 0.000 0.848 121 S HN 0.565 nan 8.310 nan 0.000 0.499 122 N N 2.030 120.755 118.700 0.042 0.000 2.405 122 N HA 0.181 4.921 4.740 0.001 0.000 0.175 122 N C -0.893 174.711 175.510 0.157 0.000 1.051 122 N CA 0.271 53.359 53.050 0.064 0.000 0.899 122 N CB 0.275 38.783 38.487 0.034 0.000 1.000 122 N HN 0.662 nan 8.380 nan 0.000 0.451 123 Y N 0.014 120.307 120.300 -0.012 0.000 2.376 123 Y HA 0.463 5.013 4.550 0.001 0.000 0.321 123 Y C -1.771 174.139 175.900 0.017 0.000 1.189 123 Y CA -1.310 56.791 58.100 0.002 0.000 1.069 123 Y CB 1.009 39.471 38.460 0.003 0.000 1.292 123 Y HN -0.142 nan 8.280 nan 0.000 0.430 124 A N 6.998 129.651 122.820 -0.278 0.000 2.269 124 A HA 0.587 4.908 4.320 0.001 0.000 0.302 124 A C -1.500 176.013 177.584 -0.119 0.000 1.266 124 A CA -0.533 51.429 52.037 -0.125 0.000 0.894 124 A CB 0.301 19.211 19.000 -0.150 0.000 1.147 124 A HN 0.753 nan 8.150 nan 0.000 0.537 125 L N 3.002 124.307 121.223 0.137 0.000 2.287 125 L HA 0.466 4.807 4.340 0.001 0.000 0.287 125 L C 0.218 177.197 176.870 0.182 0.000 1.022 125 L CA -0.282 54.693 54.840 0.226 0.000 0.814 125 L CB 1.680 43.975 42.059 0.394 0.000 1.217 125 L HN 0.703 nan 8.230 nan 0.000 0.420 126 S N 2.786 118.541 115.700 0.091 0.000 2.508 126 S HA 0.394 4.864 4.470 0.001 0.000 0.284 126 S C 0.428 175.087 174.600 0.099 0.000 1.192 126 S CA -0.353 57.907 58.200 0.100 0.000 1.070 126 S CB 0.792 64.002 63.200 0.016 0.000 1.004 126 S HN 0.538 nan 8.310 nan 0.000 0.493 127 F N 2.457 122.394 119.950 -0.023 0.000 2.678 127 F HA 0.367 4.894 4.527 0.001 0.000 0.291 127 F C 1.321 177.085 175.800 -0.059 0.000 1.123 127 F CA 0.023 58.020 58.000 -0.005 0.000 1.395 127 F CB 0.767 39.791 39.000 0.040 0.000 1.121 127 F HN 0.549 nan 8.300 nan 0.000 0.592 128 S N -1.375 114.326 115.700 0.002 0.000 2.595 128 S HA 0.256 4.727 4.470 0.001 0.000 0.270 128 S C -0.039 174.477 174.600 -0.140 0.000 1.145 128 S CA -0.703 57.429 58.200 -0.113 0.000 0.825 128 S CB 1.385 64.355 63.200 -0.385 0.000 1.107 128 S HN 0.026 nan 8.310 nan 0.000 0.461 129 K N 0.692 121.030 120.400 -0.103 0.000 2.361 129 K HA 0.291 4.611 4.320 0.001 0.000 0.196 129 K C 0.512 177.045 176.600 -0.112 0.000 1.039 129 K CA 0.487 56.724 56.287 -0.083 0.000 1.001 129 K CB 0.030 32.504 32.500 -0.042 0.000 0.795 129 K HN 0.526 nan 8.250 nan 0.000 0.495 130 M N 0.273 119.774 119.600 -0.165 0.000 2.197 130 M HA 0.089 4.569 4.480 0.001 0.000 0.305 130 M C 0.030 176.148 176.300 -0.303 0.000 1.162 130 M CA 0.084 55.293 55.300 -0.153 0.000 1.099 130 M CB 1.295 33.874 32.600 -0.035 0.000 1.430 130 M HN -0.182 nan 8.290 nan 0.000 0.481 131 T N 1.992 116.463 114.554 -0.138 0.000 2.744 131 T HA 0.513 4.864 4.350 0.001 0.000 0.291 131 T C -0.843 173.907 174.700 0.083 0.000 0.957 131 T CA -0.204 61.844 62.100 -0.087 0.000 1.002 131 T CB -0.035 68.833 68.868 0.000 0.000 0.919 131 T HN 0.296 nan 8.240 nan 0.000 0.468 132 F N 4.087 124.028 119.950 -0.016 0.000 2.482 132 F HA 0.384 4.912 4.527 0.000 0.000 0.331 132 F C -1.726 174.032 175.800 -0.069 0.000 1.115 132 F CA -2.858 55.112 58.000 -0.050 0.000 0.955 132 F CB 1.585 40.532 39.000 -0.089 0.000 1.136 132 F HN 0.337 nan 8.300 nan 0.000 0.452 133 P HA -0.058 nan 4.420 nan 0.000 0.266 133 P C 0.623 177.840 177.300 -0.140 0.000 1.195 133 P CA 0.120 63.195 63.100 -0.042 0.000 0.768 133 P CB 0.301 31.958 31.700 -0.071 0.000 0.838 134 H N 2.358 121.407 119.070 -0.034 0.000 2.422 134 H HA -0.153 4.403 4.556 0.001 0.000 0.298 134 H C 0.981 176.216 175.328 -0.155 0.000 1.098 134 H CA 1.421 57.424 56.048 -0.075 0.000 1.315 134 H CB -0.341 29.397 29.762 -0.040 0.000 1.382 134 H HN 0.472 nan 8.280 nan 0.000 0.523 135 Q N 0.159 119.655 119.800 -0.506 0.000 2.119 135 Q HA -0.059 4.281 4.340 0.001 0.000 0.201 135 Q C 2.555 178.045 176.000 -0.849 0.000 0.972 135 Q CA 1.410 56.932 55.803 -0.468 0.000 0.847 135 Q CB 0.053 28.572 28.738 -0.364 0.000 0.903 135 Q HN 0.454 nan 8.270 nan 0.000 0.433 136 M N -0.332 118.712 119.600 -0.926 0.000 2.349 136 M HA -0.068 4.412 4.480 0.001 0.000 0.266 136 M C 1.908 177.843 176.300 -0.607 0.000 1.076 136 M CA 0.744 55.352 55.300 -1.154 0.000 1.126 136 M CB 0.172 32.286 32.600 -0.810 0.000 1.392 136 M HN 0.248 nan 8.290 nan 0.000 0.440 137 M N 0.513 119.896 119.600 -0.362 0.000 2.159 137 M HA -0.169 4.311 4.480 0.001 0.000 0.263 137 M C 2.049 178.168 176.300 -0.302 0.000 1.063 137 M CA 1.795 56.952 55.300 -0.239 0.000 1.110 137 M CB -0.629 31.900 32.600 -0.118 0.000 1.374 137 M HN 0.205 nan 8.290 nan 0.000 0.411 138 R N -0.966 119.370 120.500 -0.273 0.000 2.096 138 R HA -0.112 4.228 4.340 0.001 0.000 0.235 138 R C 1.858 178.029 176.300 -0.215 0.000 1.127 138 R CA 1.685 57.661 56.100 -0.206 0.000 0.968 138 R CB -0.282 29.934 30.300 -0.141 0.000 0.861 138 R HN 0.344 nan 8.270 nan 0.000 0.440 139 V N -0.135 119.613 119.914 -0.277 0.000 2.323 139 V HA -0.192 3.929 4.120 0.001 0.000 0.244 139 V C 2.294 178.244 176.094 -0.239 0.000 1.041 139 V CA 1.435 63.622 62.300 -0.190 0.000 1.025 139 V CB -0.167 31.556 31.823 -0.167 0.000 0.656 139 V HN 0.156 nan 8.190 nan 0.000 0.451 140 V N 0.037 119.784 119.914 -0.278 0.000 2.392 140 V HA -0.250 3.870 4.120 0.001 0.000 0.249 140 V C 2.377 178.335 176.094 -0.227 0.000 1.059 140 V CA 2.157 64.318 62.300 -0.232 0.000 1.051 140 V CB -0.596 31.090 31.823 -0.228 0.000 0.658 140 V HN 0.532 nan 8.190 nan 0.000 0.455 141 L N -0.024 120.989 121.223 -0.349 0.000 2.005 141 L HA -0.088 4.253 4.340 0.001 0.000 0.207 141 L C 2.146 178.901 176.870 -0.191 0.000 1.072 141 L CA 1.877 56.522 54.840 -0.326 0.000 0.744 141 L CB -0.627 41.209 42.059 -0.372 0.000 0.895 141 L HN 0.243 nan 8.230 nan 0.000 0.433 142 I N -0.611 119.841 120.570 -0.198 0.000 2.493 142 I HA -0.210 3.960 4.170 0.001 0.000 0.254 142 I C 2.402 178.412 176.117 -0.178 0.000 1.160 142 I CA 1.164 62.380 61.300 -0.140 0.000 1.445 142 I CB -0.194 37.769 38.000 -0.061 0.000 1.086 142 I HN 0.514 nan 8.210 nan 0.000 0.433 143 E N 0.564 120.531 120.200 -0.387 0.000 2.107 143 E HA -0.292 4.059 4.350 0.001 0.000 0.191 143 E C 2.000 178.552 176.600 -0.081 0.000 0.982 143 E CA 1.199 57.264 56.400 -0.558 0.000 0.809 143 E CB 0.046 29.285 29.700 -0.768 0.000 0.756 143 E HN 0.488 nan 8.360 nan 0.000 0.459 144 Q N 0.183 119.971 119.800 -0.019 0.000 2.172 144 Q HA -0.039 4.302 4.340 0.001 0.000 0.200 144 Q C 2.073 178.079 176.000 0.010 0.000 0.964 144 Q CA 1.007 56.851 55.803 0.068 0.000 0.855 144 Q CB -0.018 28.863 28.738 0.239 0.000 0.918 144 Q HN 0.130 nan 8.270 nan 0.000 0.444 145 V N -0.004 119.895 119.914 -0.024 0.000 2.379 145 V HA -0.231 3.889 4.120 0.001 0.000 0.245 145 V C 1.883 178.066 176.094 0.147 0.000 1.044 145 V CA 1.913 64.217 62.300 0.007 0.000 1.036 145 V CB -0.793 30.996 31.823 -0.057 0.000 0.664 145 V HN 0.499 nan 8.190 nan 0.000 0.453 146 Y N 1.157 121.442 120.300 -0.024 0.000 2.207 146 Y HA -0.292 4.258 4.550 0.001 0.000 0.287 146 Y C 2.824 178.619 175.900 -0.175 0.000 1.156 146 Y CA 2.206 60.238 58.100 -0.114 0.000 1.182 146 Y CB -0.077 38.340 38.460 -0.071 0.000 0.979 146 Y HN 0.071 nan 8.280 nan 0.000 0.521 147 R N 0.289 120.667 120.500 -0.203 0.000 2.075 147 R HA -0.151 4.189 4.340 0.001 0.000 0.232 147 R C 2.353 178.540 176.300 -0.187 0.000 1.126 147 R CA 1.232 57.226 56.100 -0.176 0.000 0.963 147 R CB -0.526 29.849 30.300 0.124 0.000 0.858 147 R HN 0.442 nan 8.270 nan 0.000 0.435 148 A N 0.170 122.902 122.820 -0.147 0.000 1.933 148 A HA -0.128 4.193 4.320 0.001 0.000 0.218 148 A C 1.901 179.301 177.584 -0.307 0.000 1.175 148 A CA 1.054 52.964 52.037 -0.212 0.000 0.628 148 A CB -0.630 18.230 19.000 -0.233 0.000 0.814 148 A HN 0.362 nan 8.150 nan 0.000 0.444 149 F N 0.647 120.426 119.950 -0.285 0.000 2.102 149 F HA -0.175 4.352 4.527 0.001 0.000 0.298 149 F C 2.426 178.026 175.800 -0.333 0.000 1.105 149 F CA 1.797 59.614 58.000 -0.304 0.000 1.239 149 F CB -0.074 38.663 39.000 -0.438 0.000 0.991 149 F HN 0.056 nan 8.300 nan 0.000 0.474 150 K N 0.470 120.647 120.400 -0.372 0.000 2.020 150 K HA -0.190 4.130 4.320 0.001 0.000 0.212 150 K C 2.131 178.666 176.600 -0.109 0.000 1.050 150 K CA 1.727 57.840 56.287 -0.289 0.000 0.929 150 K CB -1.074 31.163 32.500 -0.438 0.000 0.714 150 K HN 0.337 nan 8.250 nan 0.000 0.443 151 I N 0.795 121.297 120.570 -0.114 0.000 2.286 151 I HA -0.243 3.927 4.170 0.001 0.000 0.248 151 I C 2.532 178.605 176.117 -0.073 0.000 1.115 151 I CA 1.121 62.377 61.300 -0.073 0.000 1.392 151 I CB -0.267 37.683 38.000 -0.083 0.000 1.065 151 I HN 0.138 nan 8.210 nan 0.000 0.418 152 M N -0.291 119.241 119.600 -0.113 0.000 2.296 152 M HA -0.106 4.375 4.480 0.001 0.000 0.265 152 M C 1.884 178.175 176.300 -0.014 0.000 1.064 152 M CA 1.282 56.523 55.300 -0.098 0.000 1.109 152 M CB -0.167 32.317 32.600 -0.193 0.000 1.396 152 M HN 0.099 nan 8.290 nan 0.000 0.430 153 R N 0.121 120.642 120.500 0.036 0.000 2.310 153 R HA 0.138 4.478 4.340 0.001 0.000 0.202 153 R C 0.891 177.226 176.300 0.058 0.000 0.933 153 R CA 0.590 56.743 56.100 0.090 0.000 1.054 153 R CB -0.485 29.939 30.300 0.206 0.000 0.985 153 R HN 0.546 nan 8.270 nan 0.000 0.489 154 G N 2.096 110.913 108.800 0.027 0.000 2.273 154 G HA2 -0.289 3.671 3.960 0.001 0.000 0.280 154 G HA3 -0.289 3.671 3.960 0.001 0.000 0.280 154 G C -0.399 174.524 174.900 0.040 0.000 1.047 154 G CA 0.302 45.417 45.100 0.024 0.000 0.869 154 G HN 0.386 nan 8.290 nan 0.000 0.502 155 E N -0.172 120.056 120.200 0.046 0.000 2.179 155 E HA 0.617 4.967 4.350 0.001 0.000 0.275 155 E C 0.596 177.239 176.600 0.071 0.000 0.945 155 E CA -0.376 56.063 56.400 0.065 0.000 0.792 155 E CB 1.565 31.320 29.700 0.091 0.000 1.125 155 E HN 0.610 nan 8.360 nan 0.000 0.397 156 A N 3.569 126.440 122.820 0.084 0.000 2.524 156 A HA 0.257 4.578 4.320 0.001 0.000 0.250 156 A C -0.865 176.830 177.584 0.186 0.000 1.078 156 A CA 0.727 52.824 52.037 0.100 0.000 0.761 156 A CB -0.261 18.788 19.000 0.081 0.000 1.012 156 A HN 0.708 nan 8.150 nan 0.000 0.500 157 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 157 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 157 Y CA 0.000 58.103 58.100 0.005 0.000 1.940 157 Y CB 0.000 38.431 38.460 -0.047 0.000 1.050 157 Y HN 0.000 nan 8.280 nan 0.000 0.758