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 3kno_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKGILGVKVG MTRIFRDDRA VPVTVILAGP CPVVQRRTPE KDGYTAVQLG DATA SEQUENCE FLPQNPKRVN RPLKGHFAKA GVEPVRILRE IRDFNPEGDT VTVEIFKPGE DATA SEQUENCE RVDVTGTSKG RGFAGVMKRW NFAGGPDSHG AHKIHRHPGS IGNRKTPGRV DATA SEQUENCE YKGKKMAGHY GAERVTVMNL EVVDVIPEEN LLLVKGAVPG PNGGLVIVRE DATA SEQUENCE TKKAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.081 176.300 -0.365 0.000 1.140 1 M CA 0.000 55.269 55.300 -0.052 0.000 0.988 1 M CB 0.000 32.603 32.600 0.006 0.000 1.302 2 K N 0.735 120.717 120.400 -0.697 0.000 4.768 2 K HA -0.129 4.191 4.320 0.000 0.000 0.286 2 K C 0.833 176.869 176.600 -0.939 0.000 0.770 2 K CA 0.768 56.452 56.287 -1.004 0.000 0.824 2 K CB -1.719 30.554 32.500 -0.378 0.000 1.900 2 K HN 0.572 nan 8.250 nan 0.000 0.407 3 G N 1.030 108.981 108.800 -1.415 0.000 2.486 3 G HA2 0.542 4.502 3.960 0.000 0.000 0.272 3 G HA3 0.542 4.502 3.960 0.000 0.000 0.272 3 G C 0.002 174.734 174.900 -0.280 0.000 1.426 3 G CA 0.133 44.924 45.100 -0.515 0.000 1.058 3 G HN 0.645 nan 8.290 nan 0.000 0.531 4 I N -2.883 117.639 120.570 -0.081 0.000 1.634 4 I HA 0.187 4.357 4.170 0.000 0.000 0.315 4 I C -1.609 174.490 176.117 -0.031 0.000 3.092 4 I CA -0.627 60.666 61.300 -0.012 0.000 1.022 4 I CB 0.042 38.029 38.000 -0.022 0.000 2.451 4 I HN 0.540 nan 8.210 nan 0.000 0.689 5 L N 4.283 125.460 121.223 -0.076 0.000 2.283 5 L HA 1.092 5.432 4.340 0.000 0.000 0.259 5 L C 0.142 176.591 176.870 -0.702 0.000 1.027 5 L CA -0.466 54.136 54.840 -0.398 0.000 0.828 5 L CB 1.996 43.744 42.059 -0.517 0.000 1.380 5 L HN 1.019 nan 8.230 nan 0.000 0.425 6 G N 0.109 108.371 108.800 -0.896 0.000 2.405 6 G HA2 0.413 4.373 3.960 0.000 0.000 0.303 6 G HA3 0.413 4.373 3.960 0.000 0.000 0.303 6 G C -1.404 173.321 174.900 -0.292 0.000 1.644 6 G CA -0.549 44.202 45.100 -0.582 0.000 0.899 6 G HN 0.543 nan 8.290 nan 0.000 0.667 7 V N -0.642 119.215 119.914 -0.094 0.000 2.546 7 V HA 0.689 4.809 4.120 0.000 0.000 0.284 7 V C 0.748 176.836 176.094 -0.009 0.000 1.050 7 V CA -1.078 61.203 62.300 -0.031 0.000 0.981 7 V CB 1.466 33.319 31.823 0.050 0.000 0.990 7 V HN 0.902 nan 8.190 nan 0.000 0.474 8 K N 3.293 123.678 120.400 -0.024 0.000 2.419 8 K HA 0.175 4.495 4.320 0.000 0.000 0.282 8 K C 0.839 177.438 176.600 -0.002 0.000 1.056 8 K CA 0.365 56.641 56.287 -0.018 0.000 1.035 8 K CB 1.156 33.640 32.500 -0.028 0.000 0.921 8 K HN 0.989 nan 8.250 nan 0.000 0.472 9 V N 1.990 121.908 119.914 0.006 0.000 3.541 9 V HA 0.302 4.422 4.120 0.000 0.000 0.267 9 V C 0.654 176.749 176.094 0.002 0.000 1.213 9 V CA 1.017 63.324 62.300 0.012 0.000 1.149 9 V CB -1.071 30.765 31.823 0.021 0.000 0.822 9 V HN 1.072 nan 8.190 nan 0.000 0.462 10 G N 0.298 109.094 108.800 -0.006 0.000 2.422 10 G HA2 0.141 4.101 3.960 0.000 0.000 0.607 10 G HA3 0.141 4.101 3.960 0.000 0.000 0.607 10 G C -0.839 174.052 174.900 -0.016 0.000 1.270 10 G CA -0.219 44.875 45.100 -0.011 0.000 0.992 10 G HN 1.570 nan 8.290 nan 0.000 0.499 11 M N -1.775 117.813 119.600 -0.020 0.000 2.833 11 M HA 0.873 5.353 4.480 0.000 0.000 0.270 11 M C -0.292 175.988 176.300 -0.034 0.000 1.209 11 M CA -0.057 55.227 55.300 -0.027 0.000 0.826 11 M CB 2.005 34.587 32.600 -0.030 0.000 1.657 11 M HN 2.198 nan 8.290 nan 0.000 0.492 12 T N -1.562 112.965 114.554 -0.045 0.000 2.658 12 T HA 0.633 4.983 4.350 0.000 0.000 0.306 12 T C -1.292 173.359 174.700 -0.081 0.000 1.544 12 T CA -1.232 60.832 62.100 -0.061 0.000 0.991 12 T CB 1.536 70.367 68.868 -0.061 0.000 1.774 12 T HN 1.156 nan 8.240 nan 0.000 0.479 13 R N 0.206 120.633 120.500 -0.120 0.000 2.782 13 R HA 0.913 5.253 4.340 0.000 0.000 0.258 13 R C -0.345 175.819 176.300 -0.226 0.000 1.055 13 R CA -1.134 54.870 56.100 -0.161 0.000 1.065 13 R CB 1.145 31.333 30.300 -0.187 0.000 1.172 13 R HN 0.914 nan 8.270 nan 0.000 0.510 14 I N -3.032 117.399 120.570 -0.232 0.000 3.042 14 I HA 0.536 4.706 4.170 0.000 0.000 0.310 14 I C -1.295 174.663 176.117 -0.265 0.000 1.117 14 I CA -1.440 59.721 61.300 -0.233 0.000 1.003 14 I CB 2.065 40.016 38.000 -0.082 0.000 1.228 14 I HN 0.371 nan 8.210 nan 0.000 0.443 15 F N 3.061 123.011 119.950 -0.001 0.000 2.334 15 F HA 0.553 5.080 4.527 0.000 0.000 0.367 15 F C 0.231 176.031 175.800 -0.001 0.000 1.115 15 F CA -0.412 57.587 58.000 -0.001 0.000 1.116 15 F CB 0.775 39.775 39.000 -0.000 0.000 1.230 15 F HN 0.347 nan 8.300 nan 0.000 0.484 16 R N 2.998 123.599 120.500 0.168 0.000 2.407 16 R HA 0.262 4.602 4.340 0.000 0.000 0.298 16 R C -0.836 175.510 176.300 0.077 0.000 1.166 16 R CA -0.247 55.910 56.100 0.096 0.000 1.006 16 R CB 0.317 30.648 30.300 0.051 0.000 1.145 16 R HN 0.782 nan 8.270 nan 0.000 0.538 17 D N 2.269 122.709 120.400 0.066 0.000 3.110 17 D HA -0.152 4.488 4.640 0.000 0.000 0.214 17 D C -0.039 176.286 176.300 0.042 0.000 1.112 17 D CA 1.265 55.290 54.000 0.042 0.000 0.927 17 D CB -0.349 40.470 40.800 0.033 0.000 1.095 17 D HN 0.809 nan 8.370 nan 0.000 0.429 18 D N -1.869 118.564 120.400 0.055 0.000 2.265 18 D HA -0.232 4.408 4.640 0.000 0.000 0.165 18 D C 0.299 176.654 176.300 0.091 0.000 1.190 18 D CA 1.739 55.761 54.000 0.037 0.000 1.121 18 D CB -0.686 40.115 40.800 0.002 0.000 1.158 18 D HN 0.688 nan 8.370 nan 0.000 0.481 19 R N 0.930 121.487 120.500 0.094 0.000 2.391 19 R HA 0.707 5.047 4.340 0.000 0.000 0.310 19 R C 0.083 176.455 176.300 0.121 0.000 1.174 19 R CA -0.063 56.094 56.100 0.094 0.000 1.118 19 R CB 0.961 31.293 30.300 0.052 0.000 1.134 19 R HN 0.046 nan 8.270 nan 0.000 0.524 20 A N 3.789 126.728 122.820 0.197 0.000 2.540 20 A HA 0.184 4.504 4.320 0.000 0.000 0.264 20 A C 0.633 178.211 177.584 -0.010 0.000 1.080 20 A CA -0.277 51.824 52.037 0.107 0.000 0.776 20 A CB -0.261 18.748 19.000 0.015 0.000 1.011 20 A HN 0.708 nan 8.150 nan 0.000 0.514 21 V N 2.513 122.408 119.914 -0.030 0.000 2.394 21 V HA 0.649 4.769 4.120 0.000 0.000 0.282 21 V C -2.257 173.793 176.094 -0.073 0.000 1.031 21 V CA -2.383 59.894 62.300 -0.038 0.000 0.881 21 V CB 1.283 33.095 31.823 -0.019 0.000 0.982 21 V HN 0.741 nan 8.190 nan 0.000 0.451 22 P HA 0.481 nan 4.420 nan 0.000 0.277 22 P C -0.658 176.608 177.300 -0.058 0.000 1.240 22 P CA -0.156 62.900 63.100 -0.073 0.000 0.798 22 P CB 1.843 33.507 31.700 -0.060 0.000 0.979 23 V N -2.212 117.668 119.914 -0.058 0.000 3.049 23 V HA 0.689 4.809 4.120 0.000 0.000 0.309 23 V C -0.599 175.471 176.094 -0.041 0.000 1.148 23 V CA -0.776 61.496 62.300 -0.046 0.000 0.990 23 V CB 1.612 33.409 31.823 -0.043 0.000 1.039 23 V HN 0.615 nan 8.190 nan 0.000 0.430 24 T N 2.243 116.775 114.554 -0.037 0.000 2.756 24 T HA 0.622 4.972 4.350 0.000 0.000 0.290 24 T C -0.564 174.121 174.700 -0.026 0.000 0.985 24 T CA -0.310 61.771 62.100 -0.032 0.000 0.955 24 T CB 0.741 69.588 68.868 -0.035 0.000 0.930 24 T HN 0.999 nan 8.240 nan 0.000 0.451 25 V N 7.635 127.539 119.914 -0.018 0.000 2.385 25 V HA 0.372 4.492 4.120 0.000 0.000 0.269 25 V C 0.554 176.649 176.094 0.001 0.000 1.043 25 V CA -0.873 61.423 62.300 -0.006 0.000 0.906 25 V CB 0.134 31.957 31.823 -0.000 0.000 0.995 25 V HN 0.744 nan 8.190 nan 0.000 0.467 26 I N 4.651 125.226 120.570 0.007 0.000 3.783 26 I HA 0.491 4.661 4.170 0.000 0.000 0.272 26 I C -0.106 176.037 176.117 0.044 0.000 1.329 26 I CA -0.987 60.321 61.300 0.013 0.000 0.887 26 I CB 1.060 39.064 38.000 0.006 0.000 1.596 26 I HN 0.485 nan 8.210 nan 0.000 0.712 27 L N 1.330 122.594 121.223 0.069 0.000 2.549 27 L HA 0.519 4.859 4.340 0.000 0.000 0.260 27 L C -0.322 176.681 176.870 0.222 0.000 1.109 27 L CA -0.284 54.637 54.840 0.136 0.000 0.900 27 L CB 0.596 42.752 42.059 0.162 0.000 1.119 27 L HN 0.568 nan 8.230 nan 0.000 0.471 28 A N 3.628 126.565 122.820 0.195 0.000 3.074 28 A HA 0.605 4.925 4.320 0.000 0.000 0.251 28 A C 1.079 178.862 177.584 0.332 0.000 1.695 28 A CA 0.187 52.375 52.037 0.252 0.000 1.343 28 A CB -1.280 17.819 19.000 0.164 0.000 1.078 28 A HN 0.843 nan 8.150 nan 0.000 0.644 29 G N 1.105 110.202 108.800 0.495 0.000 2.945 29 G HA2 0.270 4.230 3.960 0.000 0.000 0.248 29 G HA3 0.270 4.230 3.960 0.000 0.000 0.248 29 G C -2.540 172.370 174.900 0.017 0.000 1.250 29 G CA -0.671 44.471 45.100 0.069 0.000 0.886 29 G HN 0.388 nan 8.290 nan 0.000 0.609 30 P HA 0.133 nan 4.420 nan 0.000 0.263 30 P C -0.298 176.982 177.300 -0.032 0.000 1.195 30 P CA 0.030 63.099 63.100 -0.051 0.000 0.762 30 P CB 0.551 32.204 31.700 -0.078 0.000 0.799 31 C N 7.215 126.552 119.300 0.062 0.000 2.250 31 C HA 0.230 4.690 4.460 0.000 0.000 0.380 31 C C -1.979 173.060 174.990 0.082 0.000 1.075 31 C CA -1.613 57.474 59.018 0.116 0.000 1.577 31 C CB -0.587 27.259 27.740 0.178 0.000 1.608 31 C HN 0.508 nan 8.230 nan 0.000 0.477 32 P HA -0.057 nan 4.420 nan 0.000 0.248 32 P C 0.452 177.793 177.300 0.068 0.000 1.254 32 P CA 0.691 63.822 63.100 0.052 0.000 1.252 32 P CB -0.013 31.708 31.700 0.035 0.000 1.465 33 V N 5.318 125.273 119.914 0.069 0.000 2.568 33 V HA -0.081 4.039 4.120 0.000 0.000 0.270 33 V C 1.190 177.304 176.094 0.032 0.000 0.963 33 V CA 0.713 63.040 62.300 0.044 0.000 1.161 33 V CB -0.655 31.183 31.823 0.025 0.000 0.969 33 V HN 0.368 nan 8.190 nan 0.000 0.464 34 V N 3.333 123.234 119.914 -0.021 0.000 3.563 34 V HA 0.433 4.553 4.120 0.000 0.000 0.299 34 V C 0.331 176.189 176.094 -0.393 0.000 1.290 34 V CA 0.899 63.145 62.300 -0.090 0.000 1.201 34 V CB -1.108 30.709 31.823 -0.010 0.000 1.045 34 V HN 1.019 nan 8.190 nan 0.000 0.425 35 Q N 0.298 119.828 119.800 -0.449 0.000 2.943 35 Q HA 0.496 4.836 4.340 0.000 0.000 0.305 35 Q C -1.503 174.283 176.000 -0.357 0.000 0.873 35 Q CA -0.849 54.621 55.803 -0.554 0.000 0.773 35 Q CB 1.757 30.308 28.738 -0.312 0.000 1.501 35 Q HN 0.404 nan 8.270 nan 0.000 0.442 36 R N 1.526 121.847 120.500 -0.297 0.000 3.039 36 R HA 0.290 4.630 4.340 0.000 0.000 0.264 36 R C -1.267 174.910 176.300 -0.206 0.000 1.708 36 R CA -0.494 55.478 56.100 -0.213 0.000 1.134 36 R CB 0.783 30.987 30.300 -0.161 0.000 1.386 36 R HN 0.432 nan 8.270 nan 0.000 0.477 37 R N 1.811 122.156 120.500 -0.258 0.000 2.449 37 R HA 0.115 4.455 4.340 0.000 0.000 0.296 37 R C 0.127 176.184 176.300 -0.405 0.000 1.047 37 R CA 0.327 56.195 56.100 -0.387 0.000 1.018 37 R CB 0.934 30.810 30.300 -0.708 0.000 0.962 37 R HN 0.679 nan 8.270 nan 0.000 0.428 38 T N -0.914 113.465 114.554 -0.291 0.000 2.901 38 T HA 0.356 4.706 4.350 0.000 0.000 0.293 38 T C -2.272 172.357 174.700 -0.119 0.000 1.084 38 T CA -2.210 59.774 62.100 -0.194 0.000 1.008 38 T CB 2.471 71.274 68.868 -0.108 0.000 1.170 38 T HN 0.111 nan 8.240 nan 0.000 0.509 39 P HA -0.124 nan 4.420 nan 0.000 0.228 39 P C 0.883 178.197 177.300 0.022 0.000 1.143 39 P CA 1.188 64.291 63.100 0.005 0.000 0.771 39 P CB 0.097 31.799 31.700 0.003 0.000 0.764 40 E N -2.196 118.010 120.200 0.010 0.000 2.661 40 E HA 0.054 4.404 4.350 0.000 0.000 0.202 40 E C 1.186 177.798 176.600 0.020 0.000 0.911 40 E CA 0.289 56.700 56.400 0.019 0.000 1.581 40 E CB -0.312 29.395 29.700 0.011 0.000 1.667 40 E HN 0.098 nan 8.360 nan 0.000 0.911 41 K N 0.749 121.152 120.400 0.006 0.000 2.243 41 K HA 0.102 4.422 4.320 0.000 0.000 0.201 41 K C 1.051 177.664 176.600 0.021 0.000 1.051 41 K CA 1.439 57.730 56.287 0.007 0.000 0.970 41 K CB 0.398 32.894 32.500 -0.007 0.000 0.755 41 K HN 0.069 nan 8.250 nan 0.000 0.465 42 D N -1.504 118.911 120.400 0.025 0.000 2.403 42 D HA 0.061 4.701 4.640 0.000 0.000 0.280 42 D C 0.665 177.128 176.300 0.272 0.000 1.091 42 D CA 0.743 54.814 54.000 0.117 0.000 0.884 42 D CB 1.334 42.118 40.800 -0.026 0.000 1.427 42 D HN 0.246 nan 8.370 nan 0.000 0.504 43 G N 1.573 110.476 108.800 0.171 0.000 2.203 43 G HA2 -0.300 3.660 3.960 0.000 0.000 0.231 43 G HA3 -0.300 3.660 3.960 0.000 0.000 0.231 43 G C 0.309 175.428 174.900 0.367 0.000 1.058 43 G CA 0.989 46.220 45.100 0.218 0.000 0.781 43 G HN 0.435 nan 8.290 nan 0.000 0.496 44 Y N -4.956 115.344 120.300 0.001 0.000 2.579 44 Y HA 0.364 4.914 4.550 0.000 0.000 0.291 44 Y C 0.588 176.491 175.900 0.005 0.000 1.029 44 Y CA 0.576 58.679 58.100 0.004 0.000 0.989 44 Y CB -0.332 38.132 38.460 0.006 0.000 1.392 44 Y HN 0.992 nan 8.280 nan 0.000 0.557 45 T N 0.949 115.272 114.554 -0.386 0.000 2.842 45 T HA 0.429 4.779 4.350 0.000 0.000 0.475 45 T C -0.587 173.971 174.700 -0.236 0.000 0.797 45 T CA 0.291 62.226 62.100 -0.274 0.000 2.510 45 T CB -1.544 67.273 68.868 -0.086 0.000 1.736 45 T HN 1.458 nan 8.240 nan 0.000 0.649 46 A N 2.110 124.724 122.820 -0.343 0.000 2.594 46 A HA 0.912 5.232 4.320 0.000 0.000 0.291 46 A C -0.955 176.545 177.584 -0.140 0.000 1.105 46 A CA -0.782 51.170 52.037 -0.142 0.000 0.694 46 A CB 1.976 20.960 19.000 -0.026 0.000 1.291 46 A HN 0.948 nan 8.150 nan 0.000 0.410 47 V N 1.980 121.870 119.914 -0.040 0.000 2.327 47 V HA 0.270 4.390 4.120 0.000 0.000 0.272 47 V C 0.258 176.352 176.094 0.000 0.000 1.019 47 V CA -0.274 61.987 62.300 -0.065 0.000 0.814 47 V CB 0.966 32.712 31.823 -0.129 0.000 1.040 47 V HN 0.941 nan 8.190 nan 0.000 0.440 48 Q N 3.734 123.514 119.800 -0.033 0.000 2.457 48 Q HA 0.016 4.356 4.340 0.000 0.000 0.285 48 Q C -0.668 175.337 176.000 0.007 0.000 1.275 48 Q CA 0.034 55.832 55.803 -0.008 0.000 0.992 48 Q CB 0.159 28.872 28.738 -0.043 0.000 1.334 48 Q HN 0.561 nan 8.270 nan 0.000 0.460 49 L N 3.259 124.516 121.223 0.056 0.000 2.395 49 L HA 0.514 4.854 4.340 0.000 0.000 0.269 49 L C 0.638 177.564 176.870 0.094 0.000 1.133 49 L CA 0.578 55.470 54.840 0.086 0.000 0.812 49 L CB 1.597 43.732 42.059 0.127 0.000 1.125 49 L HN 0.628 nan 8.230 nan 0.000 0.452 50 G N 1.593 110.460 108.800 0.110 0.000 2.448 50 G HA2 0.617 4.577 3.960 0.000 0.000 0.324 50 G HA3 0.617 4.577 3.960 0.000 0.000 0.324 50 G C -1.846 173.174 174.900 0.200 0.000 1.203 50 G CA -0.206 44.967 45.100 0.121 0.000 0.954 50 G HN 0.349 nan 8.290 nan 0.000 0.480 51 F N 1.415 121.377 119.950 0.020 0.000 2.654 51 F HA 0.671 5.198 4.527 0.000 0.000 0.308 51 F C -0.681 175.128 175.800 0.015 0.000 1.108 51 F CA -0.983 57.028 58.000 0.018 0.000 0.957 51 F CB 1.860 40.871 39.000 0.019 0.000 1.309 51 F HN 0.721 nan 8.300 nan 0.000 0.446 52 L N 4.540 125.350 121.223 -0.687 0.000 2.492 52 L HA -0.127 4.213 4.340 0.000 0.000 0.539 52 L C -2.198 174.577 176.870 -0.159 0.000 1.002 52 L CA -0.108 54.525 54.840 -0.345 0.000 1.255 52 L CB -0.784 41.340 42.059 0.109 0.000 1.655 52 L HN 0.596 nan 8.230 nan 0.000 0.843 53 P HA -0.179 nan 4.420 nan 0.000 0.237 53 P C -0.365 176.909 177.300 -0.043 0.000 1.370 53 P CA 1.133 64.177 63.100 -0.092 0.000 1.019 53 P CB 0.042 31.693 31.700 -0.081 0.000 0.662 54 Q N 0.331 120.113 119.800 -0.029 0.000 3.160 54 Q HA -0.168 4.172 4.340 0.000 0.000 0.247 54 Q C -0.542 175.457 176.000 -0.002 0.000 1.257 54 Q CA 0.910 56.705 55.803 -0.013 0.000 1.155 54 Q CB -0.484 28.248 28.738 -0.010 0.000 1.413 54 Q HN 0.392 nan 8.270 nan 0.000 0.608 55 N N -0.486 118.215 118.700 0.002 0.000 4.216 55 N HA 0.044 4.784 4.740 0.000 0.000 0.128 55 N C -2.813 172.701 175.510 0.007 0.000 1.316 55 N CA -0.592 52.462 53.050 0.008 0.000 1.428 55 N CB 0.529 39.024 38.487 0.012 0.000 1.698 55 N HN 0.455 nan 8.380 nan 0.000 0.768 56 P HA -0.177 nan 4.420 nan 0.000 0.067 56 P C 0.033 177.337 177.300 0.006 0.000 0.748 56 P CA 1.135 64.237 63.100 0.005 0.000 0.984 56 P CB -0.517 31.185 31.700 0.004 0.000 1.664 57 K N -0.200 120.204 120.400 0.007 0.000 2.960 57 K HA -0.275 4.045 4.320 0.000 0.000 0.259 57 K C 0.477 177.083 176.600 0.010 0.000 1.025 57 K CA 0.473 56.766 56.287 0.009 0.000 0.756 57 K CB -0.614 31.891 32.500 0.008 0.000 1.221 57 K HN 0.366 nan 8.250 nan 0.000 0.483 58 R N 0.230 120.736 120.500 0.010 0.000 2.858 58 R HA -0.008 4.332 4.340 0.000 0.000 0.228 58 R C 1.366 177.674 176.300 0.013 0.000 1.471 58 R CA 0.264 56.370 56.100 0.011 0.000 1.342 58 R CB 0.007 30.314 30.300 0.011 0.000 1.152 58 R HN 0.171 nan 8.270 nan 0.000 0.521 59 V N 0.861 120.783 119.914 0.014 0.000 5.415 59 V HA 0.079 4.199 4.120 0.000 0.000 0.236 59 V C 0.525 176.628 176.094 0.014 0.000 1.312 59 V CA 0.966 63.276 62.300 0.016 0.000 0.815 59 V CB 0.580 32.415 31.823 0.019 0.000 1.250 59 V HN 0.761 nan 8.190 nan 0.000 0.345 60 N N -1.376 117.333 118.700 0.015 0.000 2.956 60 N HA -0.071 4.669 4.740 0.000 0.000 0.359 60 N C 0.944 176.462 175.510 0.013 0.000 1.205 60 N CA 0.156 53.214 53.050 0.013 0.000 0.843 60 N CB -0.344 38.149 38.487 0.011 0.000 2.074 60 N HN 0.422 nan 8.380 nan 0.000 0.331 61 R N 1.112 121.619 120.500 0.011 0.000 2.136 61 R HA -0.076 4.264 4.340 0.000 0.000 0.242 61 R C -1.023 175.284 176.300 0.012 0.000 1.131 61 R CA 2.648 58.753 56.100 0.010 0.000 0.937 61 R CB -1.482 28.822 30.300 0.007 0.000 0.863 61 R HN 0.607 nan 8.270 nan 0.000 0.435 62 P HA 0.032 nan 4.420 nan 0.000 0.218 62 P C 0.183 177.498 177.300 0.026 0.000 1.793 62 P CA 0.296 63.407 63.100 0.017 0.000 0.941 62 P CB -0.068 31.641 31.700 0.015 0.000 1.919 63 L N 0.348 121.588 121.223 0.028 0.000 2.711 63 L HA 0.017 4.357 4.340 0.000 0.000 0.242 63 L C 1.210 178.111 176.870 0.051 0.000 1.153 63 L CA 0.031 54.892 54.840 0.035 0.000 0.898 63 L CB -0.508 41.570 42.059 0.031 0.000 1.044 63 L HN 0.122 nan 8.230 nan 0.000 0.437 64 K N 0.861 121.294 120.400 0.056 0.000 4.704 64 K HA -0.230 4.090 4.320 0.000 0.000 0.263 64 K C 1.026 177.693 176.600 0.112 0.000 0.677 64 K CA 0.413 56.751 56.287 0.086 0.000 0.608 64 K CB -0.702 31.837 32.500 0.064 0.000 2.194 64 K HN 0.488 nan 8.250 nan 0.000 0.377 65 G N 0.525 109.398 108.800 0.122 0.000 2.986 65 G HA2 -0.130 3.830 3.960 0.000 0.000 0.213 65 G HA3 -0.130 3.830 3.960 0.000 0.000 0.213 65 G C 0.790 175.784 174.900 0.157 0.000 1.156 65 G CA 0.137 45.304 45.100 0.112 0.000 0.763 65 G HN 0.771 nan 8.290 nan 0.000 0.547 66 H N -0.511 118.622 119.070 0.105 0.000 2.550 66 H HA 0.017 4.573 4.556 0.000 0.000 0.292 66 H C -0.353 175.142 175.328 0.279 0.000 1.072 66 H CA 0.496 56.631 56.048 0.146 0.000 1.217 66 H CB -0.249 29.592 29.762 0.132 0.000 1.355 66 H HN 0.223 nan 8.280 nan 0.000 0.586 67 F N -2.306 117.585 119.950 -0.097 0.000 2.620 67 F HA 0.536 5.063 4.527 0.000 0.000 0.320 67 F C 1.224 176.978 175.800 -0.077 0.000 1.069 67 F CA -0.556 57.357 58.000 -0.144 0.000 0.953 67 F CB 0.716 39.662 39.000 -0.090 0.000 1.322 67 F HN 0.013 nan 8.300 nan 0.000 0.479 68 A N 2.461 125.210 122.820 -0.118 0.000 1.908 68 A HA -0.239 4.081 4.320 0.000 0.000 0.211 68 A C 1.965 179.562 177.584 0.021 0.000 1.225 68 A CA 2.481 54.471 52.037 -0.078 0.000 0.689 68 A CB -0.885 18.036 19.000 -0.131 0.000 0.843 68 A HN 0.839 nan 8.150 nan 0.000 0.472 69 K N 0.009 120.441 120.400 0.054 0.000 2.148 69 K HA -0.269 4.051 4.320 0.000 0.000 0.213 69 K C 1.982 178.617 176.600 0.059 0.000 1.050 69 K CA 1.885 58.206 56.287 0.056 0.000 0.932 69 K CB -0.912 31.636 32.500 0.080 0.000 0.717 69 K HN 0.637 nan 8.250 nan 0.000 0.462 70 A N 1.368 124.246 122.820 0.097 0.000 1.913 70 A HA -0.275 4.045 4.320 0.000 0.000 0.236 70 A C 1.664 179.278 177.584 0.051 0.000 1.760 70 A CA 2.132 54.221 52.037 0.086 0.000 0.740 70 A CB -2.052 17.014 19.000 0.110 0.000 0.847 70 A HN 0.522 nan 8.150 nan 0.000 0.508 71 G N -2.879 105.943 108.800 0.037 0.000 2.568 71 G HA2 0.390 4.350 3.960 0.000 0.000 0.231 71 G HA3 0.390 4.350 3.960 0.000 0.000 0.231 71 G C 0.520 175.428 174.900 0.014 0.000 1.261 71 G CA 0.512 45.625 45.100 0.021 0.000 0.855 71 G HN 1.595 nan 8.290 nan 0.000 0.576 72 V N -0.520 119.399 119.914 0.009 0.000 5.487 72 V HA -0.204 3.916 4.120 0.000 0.000 0.302 72 V C 0.865 176.962 176.094 0.004 0.000 0.511 72 V CA 1.286 63.587 62.300 0.001 0.000 0.684 72 V CB -2.349 29.470 31.823 -0.008 0.000 0.458 72 V HN 1.101 nan 8.190 nan 0.000 1.195 73 E N 2.564 122.773 120.200 0.014 0.000 2.829 73 E HA 0.048 4.398 4.350 0.000 0.000 0.264 73 E C -1.208 175.400 176.600 0.013 0.000 0.922 73 E CA -0.427 55.985 56.400 0.020 0.000 0.960 73 E CB 0.534 30.249 29.700 0.024 0.000 0.918 73 E HN 0.583 nan 8.360 nan 0.000 0.497 74 P HA -0.052 nan 4.420 nan 0.000 0.275 74 P C 0.430 177.751 177.300 0.035 0.000 1.228 74 P CA -0.247 62.862 63.100 0.015 0.000 0.786 74 P CB 1.221 32.936 31.700 0.025 0.000 0.927 75 V N 3.438 123.374 119.914 0.036 0.000 2.231 75 V HA -0.195 3.925 4.120 0.000 0.000 0.239 75 V C 1.307 177.443 176.094 0.070 0.000 1.035 75 V CA 1.531 63.859 62.300 0.048 0.000 0.989 75 V CB -1.361 30.493 31.823 0.051 0.000 0.636 75 V HN 0.565 nan 8.190 nan 0.000 0.457 76 R N 0.872 121.438 120.500 0.110 0.000 2.638 76 R HA 0.059 4.399 4.340 0.000 0.000 0.351 76 R C 0.222 176.587 176.300 0.108 0.000 0.871 76 R CA 0.292 56.464 56.100 0.121 0.000 1.091 76 R CB -1.238 29.178 30.300 0.193 0.000 0.900 76 R HN 0.378 nan 8.270 nan 0.000 0.405 77 I N 2.927 123.538 120.570 0.069 0.000 3.558 77 I HA -0.246 3.924 4.170 0.000 0.000 0.204 77 I C 0.778 176.935 176.117 0.067 0.000 1.400 77 I CA 0.440 61.774 61.300 0.057 0.000 0.982 77 I CB 0.003 38.025 38.000 0.038 0.000 1.592 77 I HN 0.376 nan 8.210 nan 0.000 0.902 78 L N 0.792 122.046 121.223 0.052 0.000 2.379 78 L HA 0.560 4.900 4.340 0.000 0.000 0.269 78 L C -0.622 176.273 176.870 0.042 0.000 1.084 78 L CA -0.648 54.223 54.840 0.052 0.000 0.802 78 L CB 0.695 42.775 42.059 0.035 0.000 1.175 78 L HN 0.434 nan 8.230 nan 0.000 0.448 79 R N 0.769 121.296 120.500 0.045 0.000 2.531 79 R HA 0.264 4.604 4.340 0.000 0.000 0.293 79 R C -1.074 175.258 176.300 0.054 0.000 1.124 79 R CA -0.544 55.580 56.100 0.039 0.000 0.945 79 R CB 1.333 31.646 30.300 0.021 0.000 1.195 79 R HN 0.544 nan 8.270 nan 0.000 0.433 80 E N 2.785 123.023 120.200 0.064 0.000 2.485 80 E HA -0.081 4.269 4.350 0.000 0.000 0.266 80 E C 0.665 177.327 176.600 0.103 0.000 1.090 80 E CA 0.249 56.700 56.400 0.085 0.000 0.987 80 E CB 0.617 30.387 29.700 0.117 0.000 0.974 80 E HN 0.385 nan 8.360 nan 0.000 0.455 81 I N 0.858 121.515 120.570 0.145 0.000 3.854 81 I HA 0.055 4.225 4.170 0.000 0.000 0.312 81 I C 0.277 176.497 176.117 0.171 0.000 1.273 81 I CA 0.218 61.622 61.300 0.172 0.000 1.298 81 I CB -0.488 37.710 38.000 0.330 0.000 1.071 81 I HN 0.536 nan 8.210 nan 0.000 0.428 82 R N 2.395 123.002 120.500 0.177 0.000 1.282 82 R HA -0.197 4.143 4.340 0.000 0.000 0.415 82 R C -0.556 175.849 176.300 0.175 0.000 1.333 82 R CA 0.454 56.658 56.100 0.174 0.000 1.160 82 R CB -1.081 29.304 30.300 0.141 0.000 3.395 82 R HN 0.404 nan 8.270 nan 0.000 0.494 83 D N 0.374 120.863 120.400 0.149 0.000 2.701 83 D HA -0.255 4.385 4.640 0.000 0.000 0.235 83 D C -0.197 176.223 176.300 0.199 0.000 1.155 83 D CA 2.175 56.254 54.000 0.132 0.000 0.649 83 D CB -1.123 39.746 40.800 0.115 0.000 1.050 83 D HN 0.437 nan 8.370 nan 0.000 0.425 84 F N 0.001 119.952 119.950 0.001 0.000 2.630 84 F HA 0.391 4.918 4.527 0.000 0.000 0.325 84 F C -1.659 174.130 175.800 -0.019 0.000 1.184 84 F CA -0.971 57.027 58.000 -0.004 0.000 1.011 84 F CB 1.430 40.432 39.000 0.004 0.000 1.268 84 F HN -0.186 nan 8.300 nan 0.000 0.480 85 N N 7.351 125.702 118.700 -0.582 0.000 2.483 85 N HA 0.469 5.209 4.740 0.000 0.000 0.267 85 N C -2.674 172.432 175.510 -0.672 0.000 0.998 85 N CA -1.513 51.164 53.050 -0.621 0.000 0.918 85 N CB 2.027 40.348 38.487 -0.275 0.000 1.215 85 N HN 0.432 nan 8.380 nan 0.000 0.500 86 P HA 0.003 nan 4.420 nan 0.000 0.278 86 P C 0.598 177.795 177.300 -0.172 0.000 1.268 86 P CA 0.131 62.992 63.100 -0.397 0.000 0.813 86 P CB 0.497 32.035 31.700 -0.269 0.000 1.180 87 E N -0.662 119.492 120.200 -0.077 0.000 2.502 87 E HA 0.112 4.462 4.350 0.000 0.000 0.194 87 E C 0.998 177.574 176.600 -0.040 0.000 1.062 87 E CA 0.600 56.975 56.400 -0.042 0.000 0.867 87 E CB -0.422 29.269 29.700 -0.015 0.000 0.888 87 E HN 0.600 nan 8.360 nan 0.000 0.510 88 G N 0.445 109.216 108.800 -0.048 0.000 2.909 88 G HA2 -0.213 3.747 3.960 0.000 0.000 0.198 88 G HA3 -0.213 3.747 3.960 0.000 0.000 0.198 88 G C -0.114 174.794 174.900 0.013 0.000 1.124 88 G CA 0.003 45.092 45.100 -0.019 0.000 0.796 88 G HN 0.387 nan 8.290 nan 0.000 0.489 89 D N -0.646 119.759 120.400 0.008 0.000 2.758 89 D HA 0.588 5.228 4.640 0.000 0.000 0.279 89 D C 0.045 176.362 176.300 0.028 0.000 1.111 89 D CA 0.346 54.363 54.000 0.028 0.000 1.109 89 D CB 1.217 42.026 40.800 0.015 0.000 1.428 89 D HN 0.194 nan 8.370 nan 0.000 0.586 90 T N 0.445 115.019 114.554 0.034 0.000 2.153 90 T HA -0.026 4.324 4.350 0.000 0.000 0.179 90 T C -0.320 174.402 174.700 0.036 0.000 1.064 90 T CA 0.376 62.496 62.100 0.033 0.000 1.637 90 T CB -0.513 68.364 68.868 0.016 0.000 0.966 90 T HN 0.142 nan 8.240 nan 0.000 0.412 91 V N 6.053 126.001 119.914 0.057 0.000 2.350 91 V HA 0.396 4.516 4.120 0.000 0.000 0.276 91 V C 1.070 177.189 176.094 0.041 0.000 1.028 91 V CA -0.672 61.664 62.300 0.061 0.000 0.860 91 V CB 1.353 33.247 31.823 0.119 0.000 0.990 91 V HN 1.110 nan 8.190 nan 0.000 0.453 92 T N 2.188 116.750 114.554 0.014 0.000 2.902 92 T HA 0.390 4.740 4.350 0.000 0.000 0.287 92 T C 1.233 175.928 174.700 -0.009 0.000 1.048 92 T CA -0.371 61.738 62.100 0.014 0.000 0.941 92 T CB 1.182 70.056 68.868 0.010 0.000 1.432 92 T HN 0.140 nan 8.240 nan 0.000 0.586 93 V N 0.664 120.589 119.914 0.018 0.000 2.667 93 V HA -0.050 4.070 4.120 0.000 0.000 0.252 93 V C 2.383 178.478 176.094 0.003 0.000 1.065 93 V CA 1.442 63.760 62.300 0.030 0.000 1.083 93 V CB -1.331 30.540 31.823 0.078 0.000 0.692 93 V HN 0.855 nan 8.190 nan 0.000 0.468 94 E N 0.202 120.403 120.200 0.001 0.000 2.492 94 E HA -0.187 4.163 4.350 0.000 0.000 0.204 94 E C 1.739 178.319 176.600 -0.033 0.000 1.073 94 E CA 0.611 57.013 56.400 0.004 0.000 0.887 94 E CB -0.240 29.464 29.700 0.007 0.000 0.813 94 E HN 0.496 nan 8.360 nan 0.000 0.562 95 I N 0.067 120.552 120.570 -0.141 0.000 2.546 95 I HA -0.125 4.045 4.170 0.000 0.000 0.255 95 I C 0.385 176.352 176.117 -0.249 0.000 1.163 95 I CA 0.842 61.983 61.300 -0.266 0.000 1.457 95 I CB -0.008 37.690 38.000 -0.504 0.000 1.092 95 I HN -0.054 nan 8.210 nan 0.000 0.434 96 F N 0.711 120.661 119.950 -0.000 0.000 2.450 96 F HA 0.527 5.054 4.527 0.000 0.000 0.332 96 F C 0.429 176.229 175.800 0.000 0.000 1.093 96 F CA -1.208 56.787 58.000 -0.008 0.000 1.003 96 F CB 0.889 39.878 39.000 -0.018 0.000 1.151 96 F HN -0.287 nan 8.300 nan 0.000 0.474 97 K N 3.137 123.669 120.400 0.220 0.000 2.471 97 K HA 0.396 4.716 4.320 0.000 0.000 0.252 97 K C -2.744 173.899 176.600 0.071 0.000 0.938 97 K CA -1.979 54.376 56.287 0.114 0.000 0.796 97 K CB 2.241 34.790 32.500 0.082 0.000 1.161 97 K HN 0.205 nan 8.250 nan 0.000 0.425 98 P HA -0.219 nan 4.420 nan 0.000 0.268 98 P C 0.750 178.055 177.300 0.008 0.000 1.171 98 P CA 1.629 64.740 63.100 0.017 0.000 0.761 98 P CB 0.363 32.074 31.700 0.019 0.000 0.786 99 G N 0.748 109.542 108.800 -0.009 0.000 2.234 99 G HA2 -0.222 3.738 3.960 0.000 0.000 0.235 99 G HA3 -0.222 3.738 3.960 0.000 0.000 0.235 99 G C 0.181 175.067 174.900 -0.022 0.000 0.997 99 G CA -0.057 45.037 45.100 -0.011 0.000 0.623 99 G HN 0.562 nan 8.290 nan 0.000 0.514 100 E N 0.213 120.394 120.200 -0.033 0.000 2.376 100 E HA 0.667 5.017 4.350 0.000 0.000 0.254 100 E C 0.488 177.021 176.600 -0.111 0.000 1.213 100 E CA -0.334 56.032 56.400 -0.057 0.000 0.945 100 E CB 0.492 30.163 29.700 -0.047 0.000 1.057 100 E HN 0.342 nan 8.360 nan 0.000 0.479 101 R N 0.426 120.842 120.500 -0.139 0.000 2.574 101 R HA 0.367 4.707 4.340 0.000 0.000 0.288 101 R C -0.856 175.313 176.300 -0.219 0.000 1.004 101 R CA -0.579 55.427 56.100 -0.156 0.000 0.895 101 R CB 1.553 31.798 30.300 -0.093 0.000 1.191 101 R HN 0.374 nan 8.270 nan 0.000 0.444 102 V N -1.871 117.884 119.914 -0.265 0.000 3.204 102 V HA 0.617 4.737 4.120 0.000 0.000 0.316 102 V C -0.664 175.333 176.094 -0.162 0.000 1.160 102 V CA -0.876 61.253 62.300 -0.286 0.000 1.044 102 V CB 2.448 34.003 31.823 -0.446 0.000 1.136 102 V HN 0.622 nan 8.190 nan 0.000 0.455 103 D N 1.038 121.363 120.400 -0.125 0.000 2.375 103 D HA 0.371 5.011 4.640 0.000 0.000 0.259 103 D C -0.463 175.793 176.300 -0.072 0.000 1.235 103 D CA -0.124 53.827 54.000 -0.081 0.000 0.924 103 D CB 1.666 42.432 40.800 -0.056 0.000 1.143 103 D HN 0.461 nan 8.370 nan 0.000 0.529 104 V N 1.729 121.598 119.914 -0.076 0.000 2.540 104 V HA 0.115 4.235 4.120 0.000 0.000 0.297 104 V C 0.865 176.925 176.094 -0.056 0.000 1.024 104 V CA 0.385 62.645 62.300 -0.066 0.000 1.105 104 V CB 0.671 32.455 31.823 -0.066 0.000 0.938 104 V HN 0.392 nan 8.190 nan 0.000 0.482 105 T N 4.602 119.123 114.554 -0.054 0.000 2.809 105 T HA 0.671 5.021 4.350 0.000 0.000 0.296 105 T C 0.431 175.095 174.700 -0.060 0.000 1.015 105 T CA -0.003 62.066 62.100 -0.052 0.000 0.954 105 T CB 1.323 70.165 68.868 -0.043 0.000 0.950 105 T HN 1.021 nan 8.240 nan 0.000 0.450 106 G N 1.498 110.261 108.800 -0.062 0.000 3.176 106 G HA2 0.715 4.675 3.960 0.000 0.000 0.272 106 G HA3 0.715 4.675 3.960 0.000 0.000 0.272 106 G C -0.829 174.030 174.900 -0.069 0.000 1.349 106 G CA -0.821 44.239 45.100 -0.067 0.000 0.953 106 G HN 0.587 nan 8.290 nan 0.000 0.559 107 T N -1.370 113.141 114.554 -0.072 0.000 2.842 107 T HA 0.531 4.881 4.350 0.000 0.000 0.308 107 T C 0.313 174.956 174.700 -0.095 0.000 1.041 107 T CA -0.306 61.745 62.100 -0.082 0.000 0.964 107 T CB 1.093 69.919 68.868 -0.070 0.000 0.972 107 T HN 0.762 nan 8.240 nan 0.000 0.460 108 S N 3.397 119.023 115.700 -0.123 0.000 2.573 108 S HA 0.016 4.486 4.470 0.000 0.000 0.297 108 S C 0.576 175.088 174.600 -0.148 0.000 1.280 108 S CA -0.221 57.890 58.200 -0.148 0.000 1.061 108 S CB -0.136 62.933 63.200 -0.217 0.000 0.812 108 S HN 0.638 nan 8.310 nan 0.000 0.500 109 K N 3.107 123.437 120.400 -0.117 0.000 2.550 109 K HA 0.009 4.329 4.320 0.000 0.000 0.280 109 K C 0.871 177.396 176.600 -0.125 0.000 0.987 109 K CA 0.709 56.941 56.287 -0.091 0.000 1.048 109 K CB 0.017 32.481 32.500 -0.060 0.000 0.879 109 K HN 0.758 nan 8.250 nan 0.000 0.491 110 G N 2.774 111.520 108.800 -0.090 0.000 2.716 110 G HA2 -0.021 3.939 3.960 0.000 0.000 0.296 110 G HA3 -0.021 3.939 3.960 0.000 0.000 0.296 110 G C 0.725 175.605 174.900 -0.034 0.000 0.811 110 G CA -0.264 44.781 45.100 -0.092 0.000 1.758 110 G HN 0.623 nan 8.290 nan 0.000 0.512 111 R N 1.646 122.120 120.500 -0.044 0.000 2.316 111 R HA 0.112 4.452 4.340 0.000 0.000 0.232 111 R C 1.786 178.165 176.300 0.131 0.000 1.137 111 R CA 1.402 57.556 56.100 0.090 0.000 1.012 111 R CB -0.189 30.296 30.300 0.308 0.000 0.859 111 R HN 0.957 nan 8.270 nan 0.000 0.474 112 G N -0.757 108.121 108.800 0.128 0.000 2.660 112 G HA2 -0.328 3.632 3.960 0.000 0.000 0.215 112 G HA3 -0.328 3.632 3.960 0.000 0.000 0.215 112 G C -0.520 174.577 174.900 0.328 0.000 1.345 112 G CA -0.215 45.012 45.100 0.212 0.000 0.877 112 G HN 0.280 nan 8.290 nan 0.000 0.549 113 F N 2.111 122.136 119.950 0.124 0.000 2.566 113 F HA 0.539 5.066 4.527 0.000 0.000 0.349 113 F C 0.815 176.622 175.800 0.011 0.000 1.245 113 F CA -0.261 57.790 58.000 0.086 0.000 1.169 113 F CB -0.471 38.549 39.000 0.034 0.000 1.470 113 F HN 0.854 nan 8.300 nan 0.000 0.634 114 A N 4.788 127.825 122.820 0.361 0.000 2.276 114 A HA 0.609 4.929 4.320 0.000 0.000 0.316 114 A C 0.340 177.929 177.584 0.009 0.000 1.229 114 A CA -0.222 51.849 52.037 0.058 0.000 0.851 114 A CB 0.705 19.661 19.000 -0.073 0.000 1.165 114 A HN 0.819 nan 8.150 nan 0.000 0.513 115 G N 0.434 109.174 108.800 -0.100 0.000 2.634 115 G HA2 0.438 4.398 3.960 0.000 0.000 0.255 115 G HA3 0.438 4.398 3.960 0.000 0.000 0.255 115 G C 0.438 175.219 174.900 -0.198 0.000 1.205 115 G CA -0.012 45.029 45.100 -0.098 0.000 0.884 115 G HN 1.298 nan 8.290 nan 0.000 0.549 116 V N 1.904 121.695 119.914 -0.205 0.000 3.388 116 V HA 0.081 4.201 4.120 0.000 0.000 0.301 116 V C 1.519 177.457 176.094 -0.260 0.000 1.160 116 V CA 1.891 63.989 62.300 -0.337 0.000 1.277 116 V CB 0.640 32.158 31.823 -0.508 0.000 1.018 116 V HN 1.183 nan 8.190 nan 0.000 0.504 117 M N 1.189 120.653 119.600 -0.227 0.000 3.029 117 M HA -0.191 4.289 4.480 0.000 0.000 0.217 117 M C 0.809 177.047 176.300 -0.103 0.000 0.568 117 M CA 2.066 57.334 55.300 -0.053 0.000 0.828 117 M CB -1.273 31.316 32.600 -0.018 0.000 2.950 117 M HN 0.868 nan 8.290 nan 0.000 0.309 118 K N -1.188 119.079 120.400 -0.221 0.000 2.648 118 K HA 0.189 4.509 4.320 0.000 0.000 0.194 118 K C 1.394 177.661 176.600 -0.555 0.000 1.721 118 K CA -0.087 56.034 56.287 -0.278 0.000 1.183 118 K CB 0.292 32.648 32.500 -0.240 0.000 1.618 118 K HN 0.264 nan 8.250 nan 0.000 0.595 119 R N -0.461 119.627 120.500 -0.687 0.000 2.206 119 R HA 0.116 4.456 4.340 0.000 0.000 0.198 119 R C 0.241 175.945 176.300 -0.993 0.000 0.986 119 R CA 0.925 56.314 56.100 -1.185 0.000 1.029 119 R CB 0.251 29.863 30.300 -1.146 0.000 0.966 119 R HN 0.287 nan 8.270 nan 0.000 0.487 120 W N -0.484 120.645 121.300 -0.286 0.000 2.324 120 W HA 0.296 4.956 4.660 -0.000 0.000 0.316 120 W C -0.267 176.297 176.519 0.074 0.000 0.927 120 W CA -0.737 56.551 57.345 -0.095 0.000 1.438 120 W CB 0.424 29.802 29.460 -0.136 0.000 1.085 120 W HN -0.004 nan 8.180 nan 0.000 0.532 121 N N 1.033 119.836 118.700 0.172 0.000 2.671 121 N HA -0.199 4.541 4.740 0.000 0.000 0.261 121 N C -0.434 175.308 175.510 0.386 0.000 1.053 121 N CA 0.586 53.752 53.050 0.194 0.000 0.732 121 N CB -1.318 37.251 38.487 0.136 0.000 0.887 121 N HN -0.078 nan 8.380 nan 0.000 0.546 122 F N -0.050 119.949 119.950 0.082 0.000 2.192 122 F HA 0.649 5.176 4.527 0.000 0.000 0.269 122 F C 1.781 177.606 175.800 0.041 0.000 0.946 122 F CA -0.181 57.859 58.000 0.067 0.000 1.139 122 F CB -0.286 38.763 39.000 0.082 0.000 1.877 122 F HN 0.190 nan 8.300 nan 0.000 0.571 123 A N -1.001 121.967 122.820 0.246 0.000 2.548 123 A HA 0.523 4.843 4.320 0.000 0.000 0.236 123 A C 1.096 178.756 177.584 0.127 0.000 1.246 123 A CA 0.626 52.742 52.037 0.131 0.000 0.993 123 A CB -0.604 18.437 19.000 0.069 0.000 1.209 123 A HN 1.195 nan 8.150 nan 0.000 0.570 124 G N -0.211 108.696 108.800 0.178 0.000 2.591 124 G HA2 0.148 4.108 3.960 0.000 0.000 0.298 124 G HA3 0.148 4.108 3.960 0.000 0.000 0.298 124 G C 0.737 175.714 174.900 0.127 0.000 1.195 124 G CA 0.253 45.448 45.100 0.158 0.000 0.989 124 G HN 1.846 nan 8.290 nan 0.000 0.551 125 G N -0.957 107.919 108.800 0.127 0.000 2.798 125 G HA2 0.736 4.696 3.960 0.000 0.000 0.286 125 G HA3 0.736 4.696 3.960 0.000 0.000 0.286 125 G C -3.159 171.822 174.900 0.136 0.000 1.389 125 G CA -0.352 44.819 45.100 0.118 0.000 0.894 125 G HN 0.652 nan 8.290 nan 0.000 0.488 126 P HA 0.200 nan 4.420 nan 0.000 0.268 126 P C -0.228 177.186 177.300 0.190 0.000 1.204 126 P CA 0.037 63.213 63.100 0.127 0.000 0.768 126 P CB 0.963 32.743 31.700 0.134 0.000 0.842 127 D N -0.059 120.377 120.400 0.060 0.000 2.378 127 D HA -0.053 4.587 4.640 0.000 0.000 0.222 127 D C 1.046 177.420 176.300 0.124 0.000 0.980 127 D CA 1.006 54.962 54.000 -0.072 0.000 0.907 127 D CB 0.204 40.899 40.800 -0.175 0.000 0.899 127 D HN 0.411 nan 8.370 nan 0.000 0.527 128 S N -2.613 113.155 115.700 0.114 0.000 3.576 128 S HA 0.228 4.698 4.470 0.000 0.000 0.321 128 S C -0.064 174.623 174.600 0.145 0.000 1.174 128 S CA -0.686 57.576 58.200 0.104 0.000 1.102 128 S CB 0.572 63.720 63.200 -0.086 0.000 1.467 128 S HN 0.216 nan 8.310 nan 0.000 0.701 129 H N 0.790 119.913 119.070 0.089 0.000 2.884 129 H HA -0.104 4.452 4.556 0.000 0.000 0.289 129 H C 0.905 176.267 175.328 0.058 0.000 1.142 129 H CA 1.162 57.246 56.048 0.061 0.000 1.158 129 H CB -1.558 28.234 29.762 0.051 0.000 1.325 129 H HN 1.542 nan 8.280 nan 0.000 0.366 130 G N -1.008 107.903 108.800 0.184 0.000 2.254 130 G HA2 0.190 4.150 3.960 0.000 0.000 0.193 130 G HA3 0.190 4.150 3.960 0.000 0.000 0.193 130 G C -0.279 174.693 174.900 0.120 0.000 1.233 130 G CA -0.134 45.037 45.100 0.119 0.000 1.290 130 G HN 1.161 nan 8.290 nan 0.000 0.517 131 A N 0.168 123.035 122.820 0.077 0.000 2.359 131 A HA 0.193 4.513 4.320 0.000 0.000 0.302 131 A C 0.954 178.546 177.584 0.012 0.000 0.866 131 A CA 2.342 54.396 52.037 0.028 0.000 1.251 131 A CB -0.504 18.507 19.000 0.018 0.000 0.694 131 A HN 1.918 nan 8.150 nan 0.000 0.325 132 H N 1.522 120.478 119.070 -0.191 0.000 3.734 132 H HA 0.221 4.777 4.556 0.000 0.000 0.253 132 H C 0.803 175.773 175.328 -0.597 0.000 1.072 132 H CA 0.465 56.284 56.048 -0.381 0.000 1.147 132 H CB 0.414 30.147 29.762 -0.048 0.000 1.495 132 H HN 0.717 nan 8.280 nan 0.000 0.588 133 K N 1.849 122.106 120.400 -0.239 0.000 2.969 133 K HA 0.151 4.471 4.320 0.000 0.000 0.222 133 K C 0.541 177.075 176.600 -0.111 0.000 1.172 133 K CA -0.034 56.168 56.287 -0.141 0.000 1.192 133 K CB 0.105 32.596 32.500 -0.014 0.000 1.111 133 K HN 0.287 nan 8.250 nan 0.000 0.457 134 I N -1.288 119.165 120.570 -0.194 0.000 4.387 134 I HA -0.024 4.146 4.170 0.000 0.000 0.374 134 I C 0.546 176.731 176.117 0.114 0.000 1.196 134 I CA 0.056 61.415 61.300 0.098 0.000 1.221 134 I CB -0.377 37.586 38.000 -0.063 0.000 2.146 134 I HN 0.234 nan 8.210 nan 0.000 0.711 135 H N 3.109 122.204 119.070 0.041 0.000 2.266 135 H HA -0.181 4.375 4.556 0.000 0.000 0.286 135 H C 1.065 176.397 175.328 0.007 0.000 1.102 135 H CA 2.522 58.559 56.048 -0.019 0.000 1.182 135 H CB -0.375 29.322 29.762 -0.108 0.000 1.345 135 H HN 0.494 nan 8.280 nan 0.000 0.485 136 R N 0.525 121.088 120.500 0.106 0.000 2.466 136 R HA 0.118 4.458 4.340 0.000 0.000 0.279 136 R C 0.206 176.483 176.300 -0.038 0.000 0.976 136 R CA -0.209 55.899 56.100 0.013 0.000 1.081 136 R CB 0.480 30.745 30.300 -0.057 0.000 1.215 136 R HN 0.358 nan 8.270 nan 0.000 0.546 137 H N 1.841 120.940 119.070 0.048 0.000 2.745 137 H HA 0.030 4.586 4.556 0.000 0.000 0.373 137 H C -1.187 174.207 175.328 0.109 0.000 1.226 137 H CA -1.017 55.063 56.048 0.053 0.000 1.435 137 H CB 0.949 30.730 29.762 0.032 0.000 1.461 137 H HN -0.054 nan 8.280 nan 0.000 0.616 138 P HA -0.049 nan 4.420 nan 0.000 0.217 138 P C 0.779 178.251 177.300 0.287 0.000 1.151 138 P CA 1.651 64.945 63.100 0.323 0.000 0.828 138 P CB 0.914 32.781 31.700 0.277 0.000 0.788 139 G N -0.357 108.564 108.800 0.201 0.000 2.594 139 G HA2 -0.164 3.796 3.960 0.000 0.000 0.217 139 G HA3 -0.164 3.796 3.960 0.000 0.000 0.217 139 G C -0.537 174.422 174.900 0.099 0.000 1.163 139 G CA 0.034 45.209 45.100 0.125 0.000 1.074 139 G HN 0.511 nan 8.290 nan 0.000 0.589 140 S N 0.169 115.914 115.700 0.074 0.000 2.616 140 S HA 0.645 5.115 4.470 0.000 0.000 0.277 140 S C 1.428 176.079 174.600 0.085 0.000 1.234 140 S CA 0.166 58.404 58.200 0.062 0.000 1.028 140 S CB 0.754 63.978 63.200 0.039 0.000 0.988 140 S HN 1.445 nan 8.310 nan 0.000 0.522 141 I N 0.801 121.419 120.570 0.081 0.000 4.154 141 I HA 0.595 4.765 4.170 0.000 0.000 0.334 141 I C 0.613 176.783 176.117 0.089 0.000 1.371 141 I CA -0.455 60.906 61.300 0.101 0.000 1.110 141 I CB 0.037 38.097 38.000 0.101 0.000 1.085 141 I HN 0.650 nan 8.210 nan 0.000 0.398 142 G N 1.221 110.055 108.800 0.056 0.000 2.500 142 G HA2 0.402 4.362 3.960 0.000 0.000 0.299 142 G HA3 0.402 4.362 3.960 0.000 0.000 0.299 142 G C -1.983 172.923 174.900 0.011 0.000 1.242 142 G CA -0.629 44.480 45.100 0.015 0.000 0.859 142 G HN 0.287 nan 8.290 nan 0.000 0.481 143 N N -0.754 117.929 118.700 -0.028 0.000 2.701 143 N HA 0.614 5.354 4.740 0.000 0.000 0.290 143 N C 0.437 175.931 175.510 -0.028 0.000 1.338 143 N CA -0.968 52.074 53.050 -0.014 0.000 0.799 143 N CB 1.161 39.644 38.487 -0.008 0.000 1.491 143 N HN 0.481 nan 8.380 nan 0.000 0.540 144 R N 0.182 120.671 120.500 -0.019 0.000 2.915 144 R HA 0.166 4.506 4.340 0.000 0.000 0.148 144 R C 0.947 177.230 176.300 -0.029 0.000 0.743 144 R CA -0.401 55.687 56.100 -0.021 0.000 1.502 144 R CB -0.178 30.114 30.300 -0.013 0.000 0.627 144 R HN 0.444 nan 8.270 nan 0.000 0.563 145 K N 0.859 121.245 120.400 -0.023 0.000 2.385 145 K HA -0.144 4.176 4.320 0.000 0.000 0.202 145 K C 0.363 176.945 176.600 -0.030 0.000 1.044 145 K CA 1.516 57.788 56.287 -0.024 0.000 0.933 145 K CB -0.593 31.897 32.500 -0.017 0.000 0.744 145 K HN 0.722 nan 8.250 nan 0.000 0.479 146 T N -2.688 111.847 114.554 -0.033 0.000 3.293 146 T HA 0.248 4.598 4.350 0.000 0.000 0.320 146 T C -1.748 172.925 174.700 -0.045 0.000 0.995 146 T CA -1.357 60.721 62.100 -0.037 0.000 1.041 146 T CB 2.417 71.272 68.868 -0.022 0.000 1.058 146 T HN -0.219 nan 8.240 nan 0.000 0.453 147 P HA -0.036 nan 4.420 nan 0.000 0.213 147 P C 1.431 178.675 177.300 -0.093 0.000 1.176 147 P CA 2.531 65.564 63.100 -0.110 0.000 0.919 147 P CB -0.432 31.132 31.700 -0.226 0.000 0.791 148 G N -0.166 108.573 108.800 -0.101 0.000 2.284 148 G HA2 -0.188 3.772 3.960 0.000 0.000 0.216 148 G HA3 -0.188 3.772 3.960 0.000 0.000 0.216 148 G C 0.599 175.451 174.900 -0.080 0.000 1.009 148 G CA 0.317 45.373 45.100 -0.073 0.000 0.625 148 G HN 0.747 nan 8.290 nan 0.000 0.501 149 R N -0.441 119.992 120.500 -0.112 0.000 2.917 149 R HA 0.862 5.202 4.340 0.000 0.000 0.220 149 R C -0.668 175.534 176.300 -0.163 0.000 1.485 149 R CA -0.462 55.574 56.100 -0.106 0.000 1.037 149 R CB 0.958 31.203 30.300 -0.092 0.000 1.929 149 R HN 0.341 nan 8.270 nan 0.000 0.526 150 V N 0.726 120.555 119.914 -0.141 0.000 2.709 150 V HA 0.280 4.400 4.120 0.000 0.000 0.308 150 V C -0.945 175.077 176.094 -0.120 0.000 1.062 150 V CA -1.056 61.148 62.300 -0.159 0.000 0.901 150 V CB 1.338 33.139 31.823 -0.036 0.000 1.003 150 V HN 0.518 nan 8.190 nan 0.000 0.425 151 Y N 2.309 122.609 120.300 -0.000 0.000 2.960 151 Y HA -0.088 4.462 4.550 0.000 0.000 0.345 151 Y C 1.511 177.409 175.900 -0.003 0.000 1.277 151 Y CA 0.588 58.684 58.100 -0.007 0.000 1.508 151 Y CB 0.254 38.702 38.460 -0.019 0.000 1.317 151 Y HN 0.659 nan 8.280 nan 0.000 0.639 152 K N 1.545 122.043 120.400 0.164 0.000 2.076 152 K HA 0.038 4.358 4.320 0.000 0.000 0.204 152 K C 1.901 178.547 176.600 0.078 0.000 1.051 152 K CA 1.282 57.625 56.287 0.093 0.000 0.949 152 K CB -0.443 32.098 32.500 0.068 0.000 0.726 152 K HN 0.861 nan 8.250 nan 0.000 0.443 153 G N 0.453 109.290 108.800 0.062 0.000 3.124 153 G HA2 -0.089 3.871 3.960 0.000 0.000 0.212 153 G HA3 -0.089 3.871 3.960 0.000 0.000 0.212 153 G C -0.095 174.785 174.900 -0.034 0.000 1.181 153 G CA -0.323 44.781 45.100 0.005 0.000 0.803 153 G HN 0.133 nan 8.290 nan 0.000 0.529 154 K N 1.928 122.349 120.400 0.036 0.000 2.405 154 K HA -0.009 4.311 4.320 0.000 0.000 0.273 154 K C 0.422 176.999 176.600 -0.039 0.000 1.116 154 K CA 0.248 56.552 56.287 0.028 0.000 1.155 154 K CB -0.048 32.521 32.500 0.115 0.000 0.858 154 K HN 0.179 nan 8.250 nan 0.000 0.477 155 K N 5.839 126.091 120.400 -0.246 0.000 2.336 155 K HA 0.086 4.406 4.320 0.000 0.000 0.290 155 K C 0.008 176.615 176.600 0.012 0.000 1.067 155 K CA 0.435 56.357 56.287 -0.608 0.000 0.962 155 K CB 0.323 31.848 32.500 -1.626 0.000 1.008 155 K HN 0.493 nan 8.250 nan 0.000 0.467 156 M N 1.205 121.068 119.600 0.437 0.000 2.755 156 M HA 0.418 4.898 4.480 0.000 0.000 0.298 156 M C -0.284 176.212 176.300 0.327 0.000 1.251 156 M CA -1.182 54.311 55.300 0.321 0.000 0.817 156 M CB 1.886 34.610 32.600 0.207 0.000 1.760 156 M HN 0.573 nan 8.290 nan 0.000 0.473 157 A N 0.622 123.553 122.820 0.186 0.000 2.498 157 A HA 0.633 4.953 4.320 0.000 0.000 0.239 157 A C 0.304 178.035 177.584 0.245 0.000 1.068 157 A CA 0.683 52.828 52.037 0.180 0.000 0.766 157 A CB -0.436 18.683 19.000 0.198 0.000 1.003 157 A HN 0.962 nan 8.150 nan 0.000 0.497 158 G N -0.097 108.845 108.800 0.236 0.000 2.342 158 G HA2 0.381 4.341 3.960 0.000 0.000 0.297 158 G HA3 0.381 4.341 3.960 0.000 0.000 0.297 158 G C -0.885 173.967 174.900 -0.079 0.000 1.313 158 G CA -0.655 44.371 45.100 -0.123 0.000 0.830 158 G HN 1.061 nan 8.290 nan 0.000 0.506 159 H N -0.584 118.254 119.070 -0.387 0.000 3.034 159 H HA 0.339 4.895 4.556 0.000 0.000 0.324 159 H C -1.192 174.130 175.328 -0.011 0.000 1.015 159 H CA 0.583 56.526 56.048 -0.175 0.000 1.429 159 H CB 0.432 30.067 29.762 -0.211 0.000 1.429 159 H HN 0.618 nan 8.280 nan 0.000 0.585 160 Y N 4.704 124.863 120.300 -0.236 0.000 2.333 160 Y HA 0.391 4.941 4.550 0.000 0.000 0.319 160 Y C -0.394 175.357 175.900 -0.249 0.000 1.200 160 Y CA 0.206 58.131 58.100 -0.292 0.000 1.084 160 Y CB 0.947 39.239 38.460 -0.280 0.000 1.268 160 Y HN 0.811 nan 8.280 nan 0.000 0.422 161 G N 3.087 111.490 108.800 -0.661 0.000 2.911 161 G HA2 0.273 4.233 3.960 0.000 0.000 0.103 161 G HA3 0.273 4.233 3.960 0.000 0.000 0.103 161 G C -0.394 174.270 174.900 -0.393 0.000 2.154 161 G CA -0.034 44.755 45.100 -0.519 0.000 1.076 161 G HN 1.353 nan 8.290 nan 0.000 0.296 162 A N 1.987 124.631 122.820 -0.293 0.000 2.496 162 A HA 0.548 4.868 4.320 0.000 0.000 0.278 162 A C 0.305 177.751 177.584 -0.229 0.000 1.137 162 A CA 1.382 53.297 52.037 -0.203 0.000 0.805 162 A CB -0.916 18.011 19.000 -0.121 0.000 1.077 162 A HN 1.109 nan 8.150 nan 0.000 0.513 163 E N 2.246 122.327 120.200 -0.199 0.000 2.381 163 E HA 0.251 4.601 4.350 0.000 0.000 0.286 163 E C -0.687 175.836 176.600 -0.128 0.000 0.960 163 E CA -0.994 55.304 56.400 -0.170 0.000 0.793 163 E CB 0.745 30.313 29.700 -0.220 0.000 1.225 163 E HN 0.589 nan 8.360 nan 0.000 0.420 164 R N 2.466 122.911 120.500 -0.091 0.000 2.507 164 R HA 0.160 4.500 4.340 0.000 0.000 0.341 164 R C -1.107 175.150 176.300 -0.071 0.000 0.960 164 R CA 0.174 56.232 56.100 -0.071 0.000 1.032 164 R CB 0.160 30.429 30.300 -0.051 0.000 0.933 164 R HN 0.376 nan 8.270 nan 0.000 0.418 165 V N 4.245 124.115 119.914 -0.074 0.000 2.604 165 V HA 0.324 4.444 4.120 0.000 0.000 0.305 165 V C -0.258 175.804 176.094 -0.053 0.000 1.043 165 V CA -0.684 61.575 62.300 -0.067 0.000 0.888 165 V CB 2.365 34.138 31.823 -0.084 0.000 0.995 165 V HN 0.774 nan 8.190 nan 0.000 0.429 166 T N 3.877 118.406 114.554 -0.042 0.000 2.786 166 T HA 0.519 4.869 4.350 0.000 0.000 0.283 166 T C -0.271 174.408 174.700 -0.034 0.000 0.992 166 T CA -0.229 61.849 62.100 -0.038 0.000 0.954 166 T CB 1.726 70.576 68.868 -0.030 0.000 0.934 166 T HN 0.454 nan 8.240 nan 0.000 0.440 167 V N 4.257 124.147 119.914 -0.040 0.000 3.369 167 V HA 0.729 4.849 4.120 0.000 0.000 0.309 167 V C -0.449 175.621 176.094 -0.040 0.000 1.069 167 V CA -0.580 61.697 62.300 -0.038 0.000 1.042 167 V CB 1.602 33.399 31.823 -0.043 0.000 1.192 167 V HN 0.907 nan 8.190 nan 0.000 0.447 168 M N 1.075 120.651 119.600 -0.040 0.000 2.721 168 M HA 0.365 4.845 4.480 0.000 0.000 0.271 168 M C 0.041 176.312 176.300 -0.049 0.000 1.259 168 M CA -0.689 54.584 55.300 -0.043 0.000 0.835 168 M CB 1.751 34.332 32.600 -0.031 0.000 1.689 168 M HN 0.698 nan 8.290 nan 0.000 0.470 169 N N 0.910 119.577 118.700 -0.054 0.000 2.693 169 N HA -0.180 4.560 4.740 0.000 0.000 0.250 169 N C -1.458 174.012 175.510 -0.066 0.000 1.033 169 N CA 0.364 53.379 53.050 -0.058 0.000 0.747 169 N CB -0.891 37.572 38.487 -0.040 0.000 0.964 169 N HN 0.345 nan 8.380 nan 0.000 0.540 170 L N 0.504 121.678 121.223 -0.082 0.000 2.439 170 L HA 0.189 4.529 4.340 0.000 0.000 0.269 170 L C 1.159 177.970 176.870 -0.097 0.000 1.179 170 L CA 0.364 55.154 54.840 -0.082 0.000 0.828 170 L CB 0.544 42.550 42.059 -0.089 0.000 1.106 170 L HN 0.193 nan 8.230 nan 0.000 0.467 171 E N 1.388 121.541 120.200 -0.077 0.000 2.259 171 E HA 0.226 4.576 4.350 0.000 0.000 0.281 171 E C -1.195 175.352 176.600 -0.088 0.000 1.037 171 E CA -0.575 55.780 56.400 -0.075 0.000 0.854 171 E CB 0.953 30.623 29.700 -0.049 0.000 1.051 171 E HN 0.361 nan 8.360 nan 0.000 0.409 172 V N 6.120 125.970 119.914 -0.107 0.000 2.405 172 V HA 0.098 4.218 4.120 0.000 0.000 0.264 172 V C 0.311 176.373 176.094 -0.053 0.000 1.048 172 V CA -0.299 61.937 62.300 -0.108 0.000 0.966 172 V CB 0.796 32.523 31.823 -0.160 0.000 1.015 172 V HN 0.464 nan 8.190 nan 0.000 0.477 173 V N 3.213 123.104 119.914 -0.038 0.000 3.211 173 V HA 0.380 4.500 4.120 0.000 0.000 0.319 173 V C 0.370 176.463 176.094 -0.002 0.000 1.096 173 V CA -1.015 61.275 62.300 -0.017 0.000 1.029 173 V CB 1.586 33.399 31.823 -0.018 0.000 1.137 173 V HN 0.890 nan 8.190 nan 0.000 0.453 174 D N 1.541 121.945 120.400 0.008 0.000 3.968 174 D HA -0.117 4.523 4.640 0.000 0.000 0.171 174 D C -0.398 175.916 176.300 0.024 0.000 1.016 174 D CA 0.903 54.914 54.000 0.018 0.000 0.663 174 D CB 0.256 41.066 40.800 0.017 0.000 1.137 174 D HN 0.699 nan 8.370 nan 0.000 0.571 175 V N 2.201 122.137 119.914 0.037 0.000 2.376 175 V HA 0.477 4.597 4.120 0.000 0.000 0.287 175 V C 0.069 176.191 176.094 0.046 0.000 1.015 175 V CA -1.157 61.174 62.300 0.051 0.000 0.834 175 V CB 1.256 33.128 31.823 0.081 0.000 1.001 175 V HN 0.294 nan 8.190 nan 0.000 0.428 176 I N 9.371 129.966 120.570 0.041 0.000 2.363 176 I HA 0.336 4.506 4.170 0.000 0.000 0.292 176 I C -0.764 175.375 176.117 0.037 0.000 1.075 176 I CA -1.844 59.477 61.300 0.035 0.000 1.333 176 I CB 1.019 39.037 38.000 0.029 0.000 1.415 176 I HN 0.480 nan 8.210 nan 0.000 0.502 177 P HA -0.184 nan 4.420 nan 0.000 0.215 177 P C 1.304 178.617 177.300 0.022 0.000 1.157 177 P CA 1.076 64.192 63.100 0.028 0.000 0.856 177 P CB 0.343 32.058 31.700 0.024 0.000 0.786 178 E N 0.504 120.716 120.200 0.019 0.000 2.273 178 E HA -0.213 4.137 4.350 0.000 0.000 0.198 178 E C 1.570 178.179 176.600 0.014 0.000 1.002 178 E CA 1.487 57.896 56.400 0.014 0.000 0.828 178 E CB -0.440 29.268 29.700 0.013 0.000 0.747 178 E HN 0.106 nan 8.360 nan 0.000 0.491 179 E N -0.753 119.459 120.200 0.019 0.000 2.514 179 E HA 0.218 4.568 4.350 0.000 0.000 0.215 179 E C -0.316 176.301 176.600 0.027 0.000 0.946 179 E CA 0.176 56.588 56.400 0.020 0.000 1.038 179 E CB 0.627 30.340 29.700 0.022 0.000 1.069 179 E HN 0.191 nan 8.360 nan 0.000 0.503 180 N N -0.068 118.653 118.700 0.035 0.000 2.926 180 N HA -0.151 4.589 4.740 0.000 0.000 0.249 180 N C -1.186 174.367 175.510 0.071 0.000 1.100 180 N CA 0.352 53.433 53.050 0.051 0.000 0.777 180 N CB -1.105 37.408 38.487 0.043 0.000 1.112 180 N HN 0.053 nan 8.380 nan 0.000 0.552 181 L N 0.544 121.802 121.223 0.060 0.000 2.358 181 L HA 0.737 5.077 4.340 0.000 0.000 0.268 181 L C 0.141 177.051 176.870 0.067 0.000 1.032 181 L CA -0.637 54.240 54.840 0.061 0.000 0.805 181 L CB 1.138 43.222 42.059 0.043 0.000 1.253 181 L HN 0.142 nan 8.230 nan 0.000 0.452 182 L N 1.991 123.250 121.223 0.061 0.000 2.516 182 L HA 0.591 4.931 4.340 0.000 0.000 0.267 182 L C -1.517 175.366 176.870 0.023 0.000 0.957 182 L CA -0.364 54.511 54.840 0.059 0.000 0.860 182 L CB 1.467 43.584 42.059 0.097 0.000 1.265 182 L HN 0.268 nan 8.230 nan 0.000 0.403 183 L N 5.193 126.420 121.223 0.007 0.000 2.375 183 L HA 0.903 5.243 4.340 0.000 0.000 0.268 183 L C -0.108 176.741 176.870 -0.035 0.000 1.058 183 L CA -0.375 54.457 54.840 -0.013 0.000 0.803 183 L CB 1.905 43.957 42.059 -0.011 0.000 1.212 183 L HN 0.542 nan 8.230 nan 0.000 0.451 184 V N -1.376 118.513 119.914 -0.042 0.000 3.226 184 V HA 0.500 4.620 4.120 0.000 0.000 0.304 184 V C -0.541 175.523 176.094 -0.050 0.000 1.336 184 V CA -1.320 60.945 62.300 -0.057 0.000 1.066 184 V CB 1.754 33.534 31.823 -0.071 0.000 1.087 184 V HN 0.413 nan 8.190 nan 0.000 0.451 185 K N 1.888 122.256 120.400 -0.053 0.000 2.083 185 K HA 0.372 4.692 4.320 0.000 0.000 0.246 185 K C 1.248 177.823 176.600 -0.041 0.000 1.160 185 K CA 1.006 57.267 56.287 -0.045 0.000 1.060 185 K CB -0.225 32.249 32.500 -0.043 0.000 1.417 185 K HN 1.284 nan 8.250 nan 0.000 0.329 186 G N 3.491 112.267 108.800 -0.040 0.000 3.773 186 G HA2 -0.443 3.517 3.960 0.000 0.000 0.355 186 G HA3 -0.443 3.517 3.960 0.000 0.000 0.355 186 G C 0.345 175.224 174.900 -0.036 0.000 1.323 186 G CA 0.498 45.576 45.100 -0.036 0.000 1.103 186 G HN 0.770 nan 8.290 nan 0.000 0.716 187 A N 0.058 122.858 122.820 -0.033 0.000 2.553 187 A HA 0.481 4.801 4.320 0.000 0.000 0.258 187 A C 0.190 177.750 177.584 -0.039 0.000 1.069 187 A CA 1.295 53.312 52.037 -0.033 0.000 0.767 187 A CB 0.285 19.268 19.000 -0.029 0.000 0.997 187 A HN 2.124 nan 8.150 nan 0.000 0.512 188 V N 6.660 126.550 119.914 -0.039 0.000 2.671 188 V HA 0.421 4.541 4.120 0.000 0.000 0.292 188 V C -2.447 173.619 176.094 -0.046 0.000 1.115 188 V CA -1.687 60.586 62.300 -0.045 0.000 0.918 188 V CB 2.116 33.911 31.823 -0.045 0.000 1.036 188 V HN 0.898 nan 8.190 nan 0.000 0.445 189 P HA 0.192 nan 4.420 nan 0.000 0.272 189 P C 0.479 177.744 177.300 -0.059 0.000 1.210 189 P CA 1.668 64.732 63.100 -0.059 0.000 0.789 189 P CB 0.237 31.898 31.700 -0.065 0.000 0.849 190 G N 0.669 109.429 108.800 -0.066 0.000 2.901 190 G HA2 -0.136 3.824 3.960 0.000 0.000 0.654 190 G HA3 -0.136 3.824 3.960 0.000 0.000 0.654 190 G C -2.893 171.979 174.900 -0.047 0.000 1.550 190 G CA -0.635 44.429 45.100 -0.061 0.000 0.978 190 G HN 0.461 nan 8.290 nan 0.000 0.566 191 P HA 0.178 nan 4.420 nan 0.000 0.293 191 P C 0.203 177.489 177.300 -0.025 0.000 1.298 191 P CA -0.574 62.508 63.100 -0.029 0.000 0.757 191 P CB 0.383 32.068 31.700 -0.025 0.000 1.262 192 N N 0.127 118.817 118.700 -0.017 0.000 2.508 192 N HA 0.304 5.044 4.740 0.000 0.000 0.253 192 N C 0.633 176.140 175.510 -0.005 0.000 1.145 192 N CA 0.219 53.263 53.050 -0.011 0.000 0.973 192 N CB -0.212 38.271 38.487 -0.007 0.000 1.305 192 N HN 0.635 nan 8.380 nan 0.000 0.506 193 G N 1.364 110.160 108.800 -0.007 0.000 3.345 193 G HA2 -0.173 3.787 3.960 0.000 0.000 0.199 193 G HA3 -0.173 3.787 3.960 0.000 0.000 0.199 193 G C 0.506 175.399 174.900 -0.011 0.000 1.057 193 G CA -0.368 44.734 45.100 0.002 0.000 0.865 193 G HN 0.667 nan 8.290 nan 0.000 0.449 194 G N 0.720 109.506 108.800 -0.023 0.000 2.349 194 G HA2 0.358 4.318 3.960 0.000 0.000 0.232 194 G HA3 0.358 4.318 3.960 0.000 0.000 0.232 194 G C 0.131 174.997 174.900 -0.056 0.000 1.240 194 G CA 0.377 45.456 45.100 -0.036 0.000 0.870 194 G HN 0.987 nan 8.290 nan 0.000 0.528 195 L N 3.632 124.816 121.223 -0.067 0.000 2.407 195 L HA 0.350 4.690 4.340 0.000 0.000 0.282 195 L C 0.797 177.590 176.870 -0.129 0.000 1.110 195 L CA -0.104 54.665 54.840 -0.119 0.000 0.863 195 L CB 0.661 42.653 42.059 -0.112 0.000 1.207 195 L HN 0.489 nan 8.230 nan 0.000 0.454 196 V N 4.677 124.501 119.914 -0.149 0.000 3.036 196 V HA 0.516 4.636 4.120 0.000 0.000 0.308 196 V C -0.127 175.877 176.094 -0.149 0.000 1.070 196 V CA -0.627 61.600 62.300 -0.122 0.000 1.056 196 V CB 1.711 33.476 31.823 -0.097 0.000 1.084 196 V HN 0.716 nan 8.190 nan 0.000 0.471 197 I N 3.718 124.227 120.570 -0.102 0.000 2.641 197 I HA 0.449 4.619 4.170 0.000 0.000 0.275 197 I C -0.548 175.543 176.117 -0.043 0.000 1.129 197 I CA -0.524 60.724 61.300 -0.087 0.000 1.094 197 I CB 1.099 39.057 38.000 -0.070 0.000 1.232 197 I HN 0.627 nan 8.210 nan 0.000 0.503 198 V N 7.161 127.066 119.914 -0.015 0.000 2.963 198 V HA 0.416 4.536 4.120 0.000 0.000 0.306 198 V C 0.503 176.663 176.094 0.111 0.000 1.077 198 V CA 0.210 62.532 62.300 0.037 0.000 1.124 198 V CB 0.939 32.830 31.823 0.112 0.000 0.987 198 V HN 0.779 nan 8.190 nan 0.000 0.487 199 R N 0.895 121.459 120.500 0.106 0.000 2.741 199 R HA 0.329 4.669 4.340 0.000 0.000 0.274 199 R C -0.841 175.512 176.300 0.090 0.000 1.029 199 R CA -0.963 55.245 56.100 0.179 0.000 0.880 199 R CB 1.055 31.367 30.300 0.021 0.000 1.264 199 R HN 0.769 nan 8.270 nan 0.000 0.465 200 E N 1.241 121.525 120.200 0.140 0.000 2.421 200 E HA 0.111 4.461 4.350 0.000 0.000 0.253 200 E C -0.786 175.797 176.600 -0.029 0.000 1.277 200 E CA 0.236 56.664 56.400 0.046 0.000 0.968 200 E CB 1.219 30.986 29.700 0.112 0.000 1.040 200 E HN 0.452 nan 8.360 nan 0.000 0.512 201 T N -0.434 114.095 114.554 -0.042 0.000 2.844 201 T HA 0.501 4.851 4.350 0.000 0.000 0.274 201 T C -0.980 173.711 174.700 -0.016 0.000 0.991 201 T CA -0.707 61.369 62.100 -0.040 0.000 0.983 201 T CB 0.612 69.444 68.868 -0.059 0.000 1.310 201 T HN 0.300 nan 8.240 nan 0.000 0.596 202 K N 1.398 121.789 120.400 -0.016 0.000 2.562 202 K HA 0.319 4.639 4.320 0.000 0.000 0.206 202 K C 0.458 177.052 176.600 -0.010 0.000 1.033 202 K CA -0.521 55.763 56.287 -0.006 0.000 1.029 202 K CB 1.029 33.527 32.500 -0.003 0.000 1.393 202 K HN 0.565 nan 8.250 nan 0.000 0.539 203 K N -0.212 120.182 120.400 -0.010 0.000 2.063 203 K HA 0.154 4.474 4.320 0.000 0.000 0.204 203 K C 1.276 177.873 176.600 -0.005 0.000 1.039 203 K CA 0.904 57.184 56.287 -0.011 0.000 0.957 203 K CB 0.011 32.503 32.500 -0.014 0.000 0.764 203 K HN 0.158 nan 8.250 nan 0.000 0.447 204 A N 0.083 122.902 122.820 -0.001 0.000 2.431 204 A HA 0.719 5.039 4.320 0.000 0.000 0.239 204 A C 0.379 177.966 177.584 0.004 0.000 1.230 204 A CA 0.163 52.200 52.037 0.001 0.000 0.928 204 A CB 0.389 19.390 19.000 0.002 0.000 1.006 204 A HN 0.570 nan 8.150 nan 0.000 0.520 205 A N 0.000 122.823 122.820 0.005 0.000 2.254 205 A HA 0.000 4.320 4.320 0.000 0.000 0.244 205 A CA 0.000 nan 52.037 nan 0.000 0.836 205 A CB 0.000 19.000 19.000 0.000 0.000 0.831 205 A HN 0.000 nan 8.150 nan 0.000 0.486