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 2axp_1_B DATA FIRST_RESID 2 DATA SEQUENCE TLIILEGPDC CFKSTVAAKL SKELKYPIIK GSSFELAKSG NEKLFEHFNK DATA SEQUENCE LADEDNVIID RFVYSNLVYA KKFKDYSILT ERQLRFIEDK IKAKAKVVYL DATA SEQUENCE HADPSVIKKR LRVRGDEYIE GKDIDSILEL YREVXSNAGL HTYSWDTGQW DATA SEQUENCE SSDEIAKDII FLVELEHHHH HH 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.693 174.700 -0.012 0.000 1.109 2 T CA 0.000 62.151 62.100 0.084 0.000 1.349 2 T CB 0.000 69.016 68.868 0.247 0.000 0.612 3 L N 4.076 125.308 121.223 0.016 0.000 2.283 3 L HA 0.641 5.003 4.340 0.037 0.000 0.281 3 L C -0.781 176.129 176.870 0.068 0.000 1.033 3 L CA -0.362 54.466 54.840 -0.021 0.000 0.848 3 L CB 0.092 42.114 42.059 -0.062 0.000 1.226 3 L HN 0.628 nan 8.230 nan 0.000 0.429 4 I N 6.065 126.709 120.570 0.122 0.000 2.371 4 I HA 0.254 4.446 4.170 0.037 0.000 0.290 4 I C -0.209 175.974 176.117 0.110 0.000 1.028 4 I CA -0.059 61.331 61.300 0.150 0.000 1.345 4 I CB 0.776 38.884 38.000 0.180 0.000 1.407 4 I HN 0.495 nan 8.210 nan 0.000 0.501 5 I N 7.418 128.078 120.570 0.150 0.000 2.378 5 I HA 0.369 4.561 4.170 0.037 0.000 0.291 5 I C -0.494 175.770 176.117 0.245 0.000 0.992 5 I CA -0.558 60.843 61.300 0.168 0.000 1.154 5 I CB 1.618 39.752 38.000 0.224 0.000 1.315 5 I HN 0.328 nan 8.210 nan 0.000 0.448 6 L N 6.459 127.829 121.223 0.245 0.000 2.296 6 L HA 0.555 4.917 4.340 0.037 0.000 0.286 6 L C -0.318 176.751 176.870 0.331 0.000 1.023 6 L CA -0.559 54.442 54.840 0.267 0.000 0.812 6 L CB 1.294 43.477 42.059 0.207 0.000 1.223 6 L HN 0.511 nan 8.230 nan 0.000 0.421 7 E N 2.070 122.489 120.200 0.365 0.000 2.343 7 E HA 0.851 5.223 4.350 0.037 0.000 0.270 7 E C -0.339 176.480 176.600 0.365 0.000 0.895 7 E CA -0.598 56.058 56.400 0.428 0.000 0.767 7 E CB 2.917 32.911 29.700 0.490 0.000 1.248 7 E HN 0.742 nan 8.360 nan 0.000 0.440 8 G N 1.518 110.419 108.800 0.168 0.000 2.361 8 G HA2 0.130 4.112 3.960 0.037 0.000 0.305 8 G HA3 0.130 4.112 3.960 0.037 0.000 0.305 8 G C -3.128 171.606 174.900 -0.276 0.000 1.367 8 G CA -0.877 44.069 45.100 -0.256 0.000 0.951 8 G HN 0.319 nan 8.290 nan 0.000 0.615 9 P HA 0.402 nan 4.420 nan 0.000 0.278 9 P C -0.553 176.784 177.300 0.061 0.000 1.266 9 P CA -0.248 62.874 63.100 0.038 0.000 0.807 9 P CB 0.919 32.636 31.700 0.028 0.000 1.094 10 D N -0.341 120.134 120.400 0.125 0.000 2.346 10 D HA -0.001 4.661 4.640 0.037 0.000 0.236 10 D C 0.408 176.677 176.300 -0.052 0.000 1.259 10 D CA 0.527 54.559 54.000 0.054 0.000 0.898 10 D CB -0.425 40.426 40.800 0.085 0.000 1.178 10 D HN 0.411 nan 8.370 nan 0.000 0.457 11 C N 0.020 119.250 119.300 -0.117 0.000 4.432 11 C HA -0.183 4.299 4.460 0.037 0.000 0.294 11 C C 1.179 175.870 174.990 -0.497 0.000 1.398 11 C CA -0.536 58.321 59.018 -0.270 0.000 1.988 11 C CB -2.477 25.155 27.740 -0.180 0.000 1.251 11 C HN 0.626 nan 8.230 nan 0.000 0.791 12 C N -0.922 118.114 119.300 -0.440 0.000 3.115 12 C HA 0.385 4.867 4.460 0.037 0.000 0.277 12 C C 0.862 175.646 174.990 -0.344 0.000 1.460 12 C CA 0.073 58.812 59.018 -0.465 0.000 1.789 12 C CB -1.286 26.332 27.740 -0.203 0.000 2.674 12 C HN 0.737 nan 8.230 nan 0.000 0.582 13 F N 0.401 120.358 119.950 0.012 0.000 3.074 13 F HA -0.244 4.292 4.527 0.015 0.000 0.289 13 F C 1.661 177.472 175.800 0.017 0.000 0.863 13 F CA 0.995 59.001 58.000 0.011 0.000 1.121 13 F CB -2.022 36.976 39.000 -0.004 0.000 1.169 13 F HN 0.360 nan 8.300 nan 0.000 0.570 14 K N 1.103 121.575 120.400 0.119 0.000 2.026 14 K HA -0.215 4.127 4.320 0.037 0.000 0.208 14 K C 2.165 178.836 176.600 0.118 0.000 1.048 14 K CA 1.914 58.271 56.287 0.116 0.000 0.929 14 K CB -0.125 32.441 32.500 0.110 0.000 0.713 14 K HN 0.503 nan 8.250 nan 0.000 0.439 15 S N -0.506 115.263 115.700 0.115 0.000 2.402 15 S HA -0.097 4.395 4.470 0.037 0.000 0.229 15 S C 1.950 176.606 174.600 0.093 0.000 1.021 15 S CA 1.577 59.837 58.200 0.100 0.000 0.974 15 S CB -0.455 62.801 63.200 0.092 0.000 0.800 15 S HN 0.260 nan 8.310 nan 0.000 0.484 16 T N 2.383 117.011 114.554 0.122 0.000 2.732 16 T HA 0.029 4.401 4.350 0.037 0.000 0.261 16 T C 1.926 176.653 174.700 0.044 0.000 1.040 16 T CA 1.367 63.518 62.100 0.084 0.000 1.145 16 T CB -0.593 68.335 68.868 0.100 0.000 0.866 16 T HN 0.267 nan 8.240 nan 0.000 0.427 17 V N 1.928 121.876 119.914 0.056 0.000 2.392 17 V HA -0.217 3.925 4.120 0.037 0.000 0.249 17 V C 2.841 178.935 176.094 0.001 0.000 1.059 17 V CA 1.720 64.021 62.300 0.003 0.000 1.051 17 V CB -1.241 30.584 31.823 0.004 0.000 0.658 17 V HN 0.530 nan 8.190 nan 0.000 0.455 18 A N 0.098 122.941 122.820 0.038 0.000 1.858 18 A HA -0.160 4.182 4.320 0.037 0.000 0.216 18 A C 2.483 180.081 177.584 0.023 0.000 1.190 18 A CA 2.255 54.318 52.037 0.042 0.000 0.617 18 A CB -0.942 18.100 19.000 0.070 0.000 0.827 18 A HN 0.589 nan 8.150 nan 0.000 0.443 19 A N -0.181 122.653 122.820 0.023 0.000 1.892 19 A HA -0.229 4.113 4.320 0.037 0.000 0.218 19 A C 2.130 179.707 177.584 -0.012 0.000 1.188 19 A CA 2.029 54.073 52.037 0.012 0.000 0.631 19 A CB -0.513 18.496 19.000 0.015 0.000 0.822 19 A HN 0.574 nan 8.150 nan 0.000 0.447 20 K N -0.534 119.849 120.400 -0.028 0.000 2.057 20 K HA -0.009 4.333 4.320 0.037 0.000 0.207 20 K C 1.897 178.454 176.600 -0.072 0.000 1.049 20 K CA 1.300 57.555 56.287 -0.053 0.000 0.931 20 K CB -0.369 32.089 32.500 -0.069 0.000 0.714 20 K HN 0.471 nan 8.250 nan 0.000 0.440 21 L N 0.543 121.721 121.223 -0.075 0.000 2.093 21 L HA -0.181 4.181 4.340 0.037 0.000 0.208 21 L C 2.707 179.508 176.870 -0.115 0.000 1.085 21 L CA 0.945 55.719 54.840 -0.111 0.000 0.755 21 L CB -0.428 41.577 42.059 -0.090 0.000 0.904 21 L HN 0.215 nan 8.230 nan 0.000 0.435 22 S N -0.004 115.668 115.700 -0.047 0.000 2.355 22 S HA -0.241 4.251 4.470 0.037 0.000 0.222 22 S C 2.106 176.688 174.600 -0.031 0.000 1.031 22 S CA 1.550 59.742 58.200 -0.013 0.000 0.993 22 S CB -0.073 63.143 63.200 0.027 0.000 0.859 22 S HN 0.299 nan 8.310 nan 0.000 0.453 23 K N 0.069 120.449 120.400 -0.034 0.000 2.097 23 K HA -0.140 4.202 4.320 0.037 0.000 0.206 23 K C 2.092 178.659 176.600 -0.054 0.000 1.049 23 K CA 1.656 57.924 56.287 -0.033 0.000 0.933 23 K CB -0.181 32.301 32.500 -0.030 0.000 0.717 23 K HN 0.248 nan 8.250 nan 0.000 0.442 24 E N 0.722 120.872 120.200 -0.084 0.000 2.014 24 E HA -0.018 4.354 4.350 0.037 0.000 0.190 24 E C 1.819 178.331 176.600 -0.146 0.000 0.980 24 E CA 1.070 57.407 56.400 -0.105 0.000 0.807 24 E CB -0.082 29.548 29.700 -0.117 0.000 0.770 24 E HN 0.264 nan 8.360 nan 0.000 0.451 25 L N 0.362 121.439 121.223 -0.244 0.000 2.552 25 L HA 0.047 4.409 4.340 0.037 0.000 0.227 25 L C 0.361 177.063 176.870 -0.281 0.000 1.146 25 L CA 0.228 54.824 54.840 -0.408 0.000 0.858 25 L CB -0.229 41.308 42.059 -0.870 0.000 0.969 25 L HN 0.108 nan 8.230 nan 0.000 0.451 26 K N 0.476 120.810 120.400 -0.109 0.000 3.239 26 K HA -0.188 4.154 4.320 0.037 0.000 0.270 26 K C -1.383 175.370 176.600 0.254 0.000 1.049 26 K CA 0.694 57.007 56.287 0.044 0.000 0.769 26 K CB -1.481 31.052 32.500 0.055 0.000 1.305 26 K HN 0.132 nan 8.250 nan 0.000 0.469 27 Y N -0.466 119.831 120.300 -0.006 0.000 2.409 27 Y HA 0.417 4.987 4.550 0.033 0.000 0.343 27 Y C -1.852 174.048 175.900 -0.000 0.000 0.973 27 Y CA -3.130 54.967 58.100 -0.004 0.000 1.064 27 Y CB 1.454 39.911 38.460 -0.005 0.000 1.207 27 Y HN -0.014 nan 8.280 nan 0.000 0.452 28 P HA 0.286 nan 4.420 nan 0.000 0.273 28 P C -0.591 176.760 177.300 0.085 0.000 1.250 28 P CA -0.035 63.114 63.100 0.082 0.000 0.793 28 P CB 0.953 32.677 31.700 0.039 0.000 1.011 29 I N 1.047 121.657 120.570 0.066 0.000 2.509 29 I HA 0.450 4.642 4.170 0.037 0.000 0.293 29 I C -0.206 175.949 176.117 0.063 0.000 1.020 29 I CA -0.541 60.800 61.300 0.070 0.000 1.088 29 I CB 1.327 39.369 38.000 0.071 0.000 1.267 29 I HN 0.084 nan 8.210 nan 0.000 0.430 30 I N 5.053 125.663 120.570 0.068 0.000 2.582 30 I HA 0.317 4.509 4.170 0.037 0.000 0.292 30 I C -0.979 175.209 176.117 0.118 0.000 1.066 30 I CA -1.108 60.239 61.300 0.078 0.000 1.053 30 I CB 2.219 40.251 38.000 0.054 0.000 1.241 30 I HN 0.367 nan 8.210 nan 0.000 0.421 31 K N 3.964 124.451 120.400 0.144 0.000 2.268 31 K HA 0.382 4.724 4.320 0.037 0.000 0.276 31 K C 0.829 177.591 176.600 0.269 0.000 1.080 31 K CA -0.339 56.063 56.287 0.192 0.000 0.910 31 K CB 1.089 33.685 32.500 0.159 0.000 1.163 31 K HN 0.741 nan 8.250 nan 0.000 0.465 32 G N 1.819 110.840 108.800 0.368 0.000 2.524 32 G HA2 -0.226 3.756 3.960 0.037 0.000 0.215 32 G HA3 -0.226 3.756 3.960 0.037 0.000 0.215 32 G C -0.036 175.182 174.900 0.530 0.000 1.239 32 G CA 0.336 45.776 45.100 0.567 0.000 0.798 32 G HN 0.663 nan 8.290 nan 0.000 0.557 33 S N -0.422 115.592 115.700 0.523 0.000 2.810 33 S HA 0.204 4.696 4.470 0.037 0.000 0.329 33 S C 0.115 174.859 174.600 0.240 0.000 1.231 33 S CA 0.527 58.994 58.200 0.445 0.000 1.042 33 S CB 0.886 64.352 63.200 0.444 0.000 0.756 33 S HN 0.561 nan 8.310 nan 0.000 0.504 34 S N 3.391 119.158 115.700 0.112 0.000 2.539 34 S HA 0.348 4.840 4.470 0.037 0.000 0.235 34 S C 0.168 174.757 174.600 -0.019 0.000 1.326 34 S CA -0.883 57.282 58.200 -0.059 0.000 1.183 34 S CB -0.295 62.655 63.200 -0.417 0.000 1.073 34 S HN 0.699 nan 8.310 nan 0.000 0.480 35 F N 4.020 123.958 119.950 -0.020 0.000 2.120 35 F HA -0.095 4.455 4.527 0.038 0.000 0.300 35 F C 2.201 177.937 175.800 -0.108 0.000 1.095 35 F CA 2.460 60.460 58.000 -0.001 0.000 1.249 35 F CB -0.080 38.916 39.000 -0.007 0.000 0.995 35 F HN 0.758 nan 8.300 nan 0.000 0.480 36 E N 0.206 120.371 120.200 -0.057 0.000 2.012 36 E HA -0.251 4.121 4.350 0.037 0.000 0.197 36 E C 2.186 178.630 176.600 -0.261 0.000 1.007 36 E CA 1.794 58.103 56.400 -0.151 0.000 0.816 36 E CB -0.513 29.147 29.700 -0.066 0.000 0.762 36 E HN 0.387 nan 8.360 nan 0.000 0.451 37 L N 0.922 121.986 121.223 -0.265 0.000 2.141 37 L HA -0.059 4.303 4.340 0.037 0.000 0.209 37 L C 2.381 179.057 176.870 -0.324 0.000 1.094 37 L CA 1.642 56.311 54.840 -0.285 0.000 0.763 37 L CB -0.807 41.037 42.059 -0.359 0.000 0.908 37 L HN 0.218 nan 8.230 nan 0.000 0.437 38 A N -1.697 120.862 122.820 -0.436 0.000 2.248 38 A HA -0.127 4.215 4.320 0.037 0.000 0.210 38 A C 2.218 179.413 177.584 -0.650 0.000 1.174 38 A CA 1.140 52.804 52.037 -0.621 0.000 0.750 38 A CB -0.331 18.011 19.000 -1.098 0.000 0.780 38 A HN 0.402 nan 8.150 nan 0.000 0.478 39 K N -0.519 119.585 120.400 -0.492 0.000 2.225 39 K HA -0.017 4.325 4.320 0.037 0.000 0.204 39 K C 2.415 178.886 176.600 -0.216 0.000 1.047 39 K CA 0.872 56.941 56.287 -0.363 0.000 0.970 39 K CB -0.076 32.187 32.500 -0.395 0.000 0.939 39 K HN 0.519 nan 8.250 nan 0.000 0.472 40 S N 0.508 116.092 115.700 -0.193 0.000 2.414 40 S HA -0.168 4.324 4.470 0.037 0.000 0.238 40 S C 1.060 175.601 174.600 -0.098 0.000 1.055 40 S CA 1.137 59.262 58.200 -0.126 0.000 1.174 40 S CB -0.730 62.400 63.200 -0.117 0.000 1.087 40 S HN 0.373 nan 8.310 nan 0.000 0.428 41 G N -0.343 108.398 108.800 -0.098 0.000 2.547 41 G HA2 0.426 4.408 3.960 0.037 0.000 0.291 41 G HA3 0.426 4.408 3.960 0.037 0.000 0.291 41 G C -0.038 174.834 174.900 -0.047 0.000 1.471 41 G CA -0.039 45.023 45.100 -0.064 0.000 0.798 41 G HN 0.194 nan 8.290 nan 0.000 0.504 42 N N 0.042 118.727 118.700 -0.026 0.000 2.244 42 N HA -0.138 4.625 4.740 0.037 0.000 0.183 42 N C 1.889 177.426 175.510 0.045 0.000 1.016 42 N CA 1.938 54.989 53.050 0.002 0.000 0.866 42 N CB 0.097 38.573 38.487 -0.019 0.000 0.980 42 N HN 0.711 nan 8.380 nan 0.000 0.430 43 E N 1.642 121.859 120.200 0.029 0.000 2.006 43 E HA -0.193 4.179 4.350 0.037 0.000 0.192 43 E C 1.589 178.247 176.600 0.098 0.000 0.993 43 E CA 1.121 57.564 56.400 0.071 0.000 0.808 43 E CB -0.814 28.905 29.700 0.032 0.000 0.764 43 E HN 0.303 nan 8.360 nan 0.000 0.449 44 K N 0.394 120.815 120.400 0.034 0.000 2.281 44 K HA -0.082 4.260 4.320 0.037 0.000 0.203 44 K C 2.194 178.802 176.600 0.012 0.000 1.046 44 K CA 0.996 57.290 56.287 0.012 0.000 0.938 44 K CB -0.192 32.290 32.500 -0.031 0.000 0.737 44 K HN 0.074 nan 8.250 nan 0.000 0.458 45 L N -0.090 121.151 121.223 0.030 0.000 2.095 45 L HA -0.038 4.324 4.340 0.037 0.000 0.204 45 L C 1.936 178.914 176.870 0.180 0.000 1.080 45 L CA 1.367 56.224 54.840 0.027 0.000 0.759 45 L CB -0.405 41.685 42.059 0.052 0.000 0.914 45 L HN 0.049 nan 8.230 nan 0.000 0.439 46 F N 0.813 120.813 119.950 0.083 0.000 2.146 46 F HA -0.141 4.408 4.527 0.037 0.000 0.298 46 F C 2.480 178.342 175.800 0.103 0.000 1.096 46 F CA 1.924 60.000 58.000 0.128 0.000 1.275 46 F CB -0.467 38.556 39.000 0.039 0.000 1.008 46 F HN 0.391 nan 8.300 nan 0.000 0.480 47 E N -0.851 119.365 120.200 0.026 0.000 2.070 47 E HA -0.379 3.993 4.350 0.037 0.000 0.197 47 E C 2.266 178.806 176.600 -0.100 0.000 1.004 47 E CA 1.711 58.051 56.400 -0.099 0.000 0.805 47 E CB -0.558 29.141 29.700 -0.001 0.000 0.744 47 E HN 0.630 nan 8.360 nan 0.000 0.451 48 H N -0.235 118.749 119.070 -0.144 0.000 2.257 48 H HA -0.212 4.365 4.556 0.034 0.000 0.292 48 H C 1.728 176.968 175.328 -0.145 0.000 1.075 48 H CA 2.669 58.596 56.048 -0.201 0.000 1.212 48 H CB -0.743 28.799 29.762 -0.367 0.000 1.354 48 H HN 0.220 nan 8.280 nan 0.000 0.497 49 F N 0.112 119.947 119.950 -0.190 0.000 2.250 49 F HA -0.151 4.396 4.527 0.033 0.000 0.301 49 F C 2.523 178.239 175.800 -0.140 0.000 1.077 49 F CA 1.477 59.355 58.000 -0.205 0.000 1.348 49 F CB -0.860 37.966 39.000 -0.290 0.000 1.040 49 F HN 0.306 nan 8.300 nan 0.000 0.509 50 N N 0.425 119.065 118.700 -0.100 0.000 2.142 50 N HA -0.180 4.582 4.740 0.037 0.000 0.186 50 N C 1.855 177.337 175.510 -0.046 0.000 1.023 50 N CA 1.018 53.991 53.050 -0.128 0.000 0.852 50 N CB -0.124 38.169 38.487 -0.325 0.000 0.998 50 N HN 0.011 nan 8.380 nan 0.000 0.424 51 K N 0.236 120.585 120.400 -0.085 0.000 2.063 51 K HA -0.047 4.295 4.320 0.037 0.000 0.208 51 K C 1.460 178.035 176.600 -0.042 0.000 1.048 51 K CA 1.177 57.425 56.287 -0.064 0.000 0.928 51 K CB -0.437 32.015 32.500 -0.080 0.000 0.713 51 K HN 0.104 nan 8.250 nan 0.000 0.442 52 L N 0.561 121.765 121.223 -0.031 0.000 2.141 52 L HA 0.083 4.445 4.340 0.037 0.000 0.209 52 L C 2.318 179.215 176.870 0.045 0.000 1.094 52 L CA 1.725 56.574 54.840 0.015 0.000 0.763 52 L CB -1.101 41.027 42.059 0.116 0.000 0.908 52 L HN 0.272 nan 8.230 nan 0.000 0.437 53 A N -0.783 122.129 122.820 0.154 0.000 2.125 53 A HA -0.186 4.156 4.320 0.037 0.000 0.219 53 A C 1.897 179.490 177.584 0.015 0.000 1.156 53 A CA 1.677 53.790 52.037 0.127 0.000 0.671 53 A CB -0.450 18.637 19.000 0.146 0.000 0.794 53 A HN 0.411 nan 8.150 nan 0.000 0.459 54 D N 0.205 120.600 120.400 -0.008 0.000 2.213 54 D HA -0.012 4.650 4.640 0.037 0.000 0.205 54 D C 0.512 176.782 176.300 -0.049 0.000 0.961 54 D CA 0.272 54.254 54.000 -0.031 0.000 0.853 54 D CB -0.187 40.597 40.800 -0.027 0.000 0.967 54 D HN 0.536 nan 8.370 nan 0.000 0.496 55 E N 1.207 121.372 120.200 -0.058 0.000 2.438 55 E HA 0.181 4.553 4.350 0.037 0.000 0.261 55 E C -0.337 176.198 176.600 -0.108 0.000 1.103 55 E CA 0.622 56.973 56.400 -0.081 0.000 0.959 55 E CB 0.821 30.470 29.700 -0.084 0.000 0.958 55 E HN 0.059 nan 8.360 nan 0.000 0.447 56 D N -0.477 119.839 120.400 -0.139 0.000 2.599 56 D HA 0.147 4.809 4.640 0.037 0.000 0.252 56 D C -1.129 174.985 176.300 -0.310 0.000 1.232 56 D CA -0.453 53.435 54.000 -0.186 0.000 0.819 56 D CB 0.785 41.502 40.800 -0.139 0.000 1.401 56 D HN 0.376 nan 8.370 nan 0.000 0.429 57 N N -0.226 118.160 118.700 -0.523 0.000 2.758 57 N HA -0.121 4.641 4.740 0.037 0.000 0.248 57 N C -0.623 174.198 175.510 -1.147 0.000 1.076 57 N CA 1.296 53.636 53.050 -1.183 0.000 0.696 57 N CB -1.610 36.482 38.487 -0.659 0.000 0.979 57 N HN 0.625 nan 8.380 nan 0.000 0.550 58 V N -3.459 116.077 119.914 -0.629 0.000 3.206 58 V HA 0.752 4.894 4.120 0.037 0.000 0.305 58 V C -0.193 175.935 176.094 0.056 0.000 1.257 58 V CA -1.151 61.065 62.300 -0.141 0.000 1.057 58 V CB 2.813 34.577 31.823 -0.097 0.000 1.075 58 V HN 0.038 nan 8.190 nan 0.000 0.443 59 I N 2.190 122.834 120.570 0.123 0.000 2.378 59 I HA 0.552 4.744 4.170 0.037 0.000 0.291 59 I C -0.662 175.492 176.117 0.062 0.000 0.992 59 I CA -0.521 60.849 61.300 0.116 0.000 1.154 59 I CB 1.762 39.843 38.000 0.135 0.000 1.315 59 I HN 0.483 nan 8.210 nan 0.000 0.448 60 I N 4.808 125.400 120.570 0.037 0.000 2.362 60 I HA 0.207 4.399 4.170 0.037 0.000 0.289 60 I C -0.418 175.779 176.117 0.134 0.000 0.994 60 I CA -0.470 60.852 61.300 0.037 0.000 1.158 60 I CB 1.497 39.413 38.000 -0.140 0.000 1.315 60 I HN 0.518 nan 8.210 nan 0.000 0.451 61 D N 8.687 129.189 120.400 0.170 0.000 2.411 61 D HA 0.219 4.881 4.640 0.037 0.000 0.225 61 D C -0.280 176.194 176.300 0.290 0.000 1.156 61 D CA -0.034 54.092 54.000 0.209 0.000 0.874 61 D CB 0.364 41.267 40.800 0.171 0.000 1.034 61 D HN 0.428 nan 8.370 nan 0.000 0.502 62 R N 2.001 122.714 120.500 0.354 0.000 1.272 62 R HA -0.199 4.163 4.340 0.037 0.000 0.419 62 R C -1.116 175.535 176.300 0.585 0.000 1.318 62 R CA 0.173 56.552 56.100 0.465 0.000 1.012 62 R CB -1.533 29.045 30.300 0.463 0.000 3.123 62 R HN 0.409 nan 8.270 nan 0.000 0.502 63 F N 2.045 122.200 119.950 0.342 0.000 3.064 63 F HA 0.416 4.966 4.527 0.038 0.000 0.322 63 F C 1.918 177.705 175.800 -0.021 0.000 1.463 63 F CA -0.070 58.081 58.000 0.251 0.000 1.044 63 F CB -0.309 38.790 39.000 0.165 0.000 1.743 63 F HN 0.178 nan 8.300 nan 0.000 0.423 64 V N 0.213 119.539 119.914 -0.981 0.000 2.332 64 V HA -0.302 3.840 4.120 0.037 0.000 0.248 64 V C 1.890 177.680 176.094 -0.507 0.000 1.055 64 V CA 2.022 63.591 62.300 -1.218 0.000 1.038 64 V CB -1.673 29.315 31.823 -1.391 0.000 0.651 64 V HN 0.740 nan 8.190 nan 0.000 0.450 65 Y N 1.239 121.468 120.300 -0.118 0.000 2.207 65 Y HA -0.140 4.431 4.550 0.034 0.000 0.287 65 Y C 3.158 179.034 175.900 -0.041 0.000 1.156 65 Y CA 1.769 59.841 58.100 -0.047 0.000 1.182 65 Y CB -1.155 37.334 38.460 0.048 0.000 0.979 65 Y HN 0.259 nan 8.280 nan 0.000 0.521 66 S N -0.192 115.662 115.700 0.257 0.000 2.368 66 S HA -0.200 4.292 4.470 0.037 0.000 0.224 66 S C 2.163 176.880 174.600 0.195 0.000 1.029 66 S CA 1.163 59.519 58.200 0.259 0.000 0.988 66 S CB -0.483 63.047 63.200 0.549 0.000 0.838 66 S HN 0.605 nan 8.310 nan 0.000 0.462 67 N N 1.148 120.004 118.700 0.259 0.000 2.166 67 N HA -0.119 4.643 4.740 0.037 0.000 0.186 67 N C 1.548 177.160 175.510 0.171 0.000 1.019 67 N CA 0.936 54.199 53.050 0.355 0.000 0.856 67 N CB -0.363 38.335 38.487 0.352 0.000 0.993 67 N HN 0.299 nan 8.380 nan 0.000 0.426 68 L N 0.787 122.012 121.223 0.005 0.000 2.700 68 L HA 0.048 4.410 4.340 0.037 0.000 0.240 68 L C 1.362 178.149 176.870 -0.138 0.000 1.162 68 L CA 0.450 55.260 54.840 -0.049 0.000 0.874 68 L CB 0.091 42.109 42.059 -0.068 0.000 1.001 68 L HN 0.022 nan 8.230 nan 0.000 0.447 69 V N -2.827 116.950 119.914 -0.227 0.000 3.278 69 V HA -0.048 4.094 4.120 0.037 0.000 0.215 69 V C 1.408 177.269 176.094 -0.389 0.000 1.287 69 V CA 0.087 62.111 62.300 -0.461 0.000 1.302 69 V CB -0.371 30.855 31.823 -0.995 0.000 1.228 69 V HN 0.111 nan 8.190 nan 0.000 0.523 70 Y N 1.332 121.546 120.300 -0.142 0.000 2.569 70 Y HA 0.028 4.600 4.550 0.036 0.000 0.293 70 Y C 2.319 177.936 175.900 -0.472 0.000 1.144 70 Y CA 0.778 58.723 58.100 -0.259 0.000 1.321 70 Y CB -0.897 37.571 38.460 0.013 0.000 0.982 70 Y HN 0.264 nan 8.280 nan 0.000 0.558 71 A N -0.052 122.724 122.820 -0.073 0.000 1.968 71 A HA -0.070 4.272 4.320 0.037 0.000 0.217 71 A C 1.869 179.432 177.584 -0.036 0.000 1.169 71 A CA 0.884 52.962 52.037 0.069 0.000 0.638 71 A CB -0.173 19.015 19.000 0.313 0.000 0.812 71 A HN 0.054 nan 8.150 nan 0.000 0.446 72 K N -0.051 120.284 120.400 -0.108 0.000 2.665 72 K HA 0.142 4.484 4.320 0.037 0.000 0.214 72 K C 0.221 176.715 176.600 -0.176 0.000 1.032 72 K CA 0.292 56.515 56.287 -0.108 0.000 1.198 72 K CB 0.247 32.681 32.500 -0.110 0.000 0.941 72 K HN 0.334 nan 8.250 nan 0.000 0.491 73 K N -0.530 119.691 120.400 -0.298 0.000 2.603 73 K HA 0.198 4.540 4.320 0.037 0.000 0.205 73 K C -0.033 176.320 176.600 -0.413 0.000 1.500 73 K CA 0.281 56.304 56.287 -0.440 0.000 1.059 73 K CB 0.523 32.593 32.500 -0.718 0.000 1.416 73 K HN -0.043 nan 8.250 nan 0.000 0.562 74 F N 2.639 122.557 119.950 -0.052 0.000 2.443 74 F HA 0.420 4.968 4.527 0.035 0.000 0.335 74 F C 0.737 176.596 175.800 0.099 0.000 1.104 74 F CA -1.020 56.996 58.000 0.028 0.000 1.013 74 F CB 0.936 39.952 39.000 0.028 0.000 1.136 74 F HN -0.404 nan 8.300 nan 0.000 0.470 75 K N 1.338 121.922 120.400 0.307 0.000 2.319 75 K HA 0.099 4.441 4.320 0.037 0.000 0.265 75 K C -0.588 176.137 176.600 0.209 0.000 1.000 75 K CA -0.077 56.332 56.287 0.203 0.000 0.943 75 K CB 0.176 32.764 32.500 0.148 0.000 0.950 75 K HN 0.603 nan 8.250 nan 0.000 0.485 76 D N 0.925 121.410 120.400 0.142 0.000 2.737 76 D HA -0.242 4.420 4.640 0.037 0.000 0.238 76 D C -1.373 174.991 176.300 0.107 0.000 1.157 76 D CA 1.148 55.199 54.000 0.084 0.000 0.694 76 D CB -1.313 39.507 40.800 0.033 0.000 1.021 76 D HN 0.400 nan 8.370 nan 0.000 0.420 77 Y N 0.111 120.424 120.300 0.021 0.000 2.329 77 Y HA 0.368 4.939 4.550 0.034 0.000 0.328 77 Y C 0.026 175.951 175.900 0.042 0.000 0.992 77 Y CA -0.646 57.473 58.100 0.031 0.000 1.151 77 Y CB 1.276 39.830 38.460 0.157 0.000 1.150 77 Y HN -0.089 nan 8.280 nan 0.000 0.450 78 S N 5.663 121.312 115.700 -0.085 0.000 2.593 78 S HA 0.583 5.075 4.470 0.037 0.000 0.269 78 S C -0.401 174.254 174.600 0.093 0.000 1.334 78 S CA -0.186 58.011 58.200 -0.005 0.000 1.015 78 S CB 0.400 63.564 63.200 -0.060 0.000 0.912 78 S HN 0.535 nan 8.310 nan 0.000 0.541 79 I N 0.873 121.497 120.570 0.089 0.000 2.865 79 I HA 0.417 4.609 4.170 0.037 0.000 0.302 79 I C -0.846 175.299 176.117 0.048 0.000 1.140 79 I CA -0.919 60.441 61.300 0.100 0.000 1.021 79 I CB 1.344 39.390 38.000 0.077 0.000 1.233 79 I HN 0.309 nan 8.210 nan 0.000 0.427 80 L N 2.687 123.927 121.223 0.028 0.000 2.371 80 L HA 0.345 4.707 4.340 0.037 0.000 0.272 80 L C 0.660 177.493 176.870 -0.061 0.000 1.124 80 L CA -0.389 54.441 54.840 -0.016 0.000 0.816 80 L CB 1.376 43.411 42.059 -0.039 0.000 1.129 80 L HN 0.736 nan 8.230 nan 0.000 0.448 81 T N -1.918 112.570 114.554 -0.110 0.000 2.868 81 T HA 0.126 4.498 4.350 0.037 0.000 0.292 81 T C 0.933 175.579 174.700 -0.089 0.000 1.028 81 T CA -0.749 61.288 62.100 -0.105 0.000 1.059 81 T CB 1.224 70.004 68.868 -0.147 0.000 0.991 81 T HN 0.617 nan 8.240 nan 0.000 0.531 82 E N 0.864 121.028 120.200 -0.061 0.000 2.118 82 E HA -0.238 4.134 4.350 0.037 0.000 0.195 82 E C 2.401 178.987 176.600 -0.025 0.000 0.992 82 E CA 1.521 57.899 56.400 -0.036 0.000 0.804 82 E CB -0.122 29.564 29.700 -0.023 0.000 0.741 82 E HN 0.751 nan 8.360 nan 0.000 0.458 83 R N 0.925 121.396 120.500 -0.048 0.000 2.075 83 R HA -0.137 4.225 4.340 0.037 0.000 0.232 83 R C 2.116 178.406 176.300 -0.016 0.000 1.126 83 R CA 1.274 57.356 56.100 -0.030 0.000 0.963 83 R CB -0.478 29.778 30.300 -0.074 0.000 0.858 83 R HN 0.140 nan 8.270 nan 0.000 0.435 84 Q N 0.684 120.397 119.800 -0.145 0.000 2.170 84 Q HA -0.086 4.276 4.340 0.037 0.000 0.203 84 Q C 2.121 178.222 176.000 0.169 0.000 0.976 84 Q CA 1.208 56.904 55.803 -0.180 0.000 0.858 84 Q CB -0.057 28.334 28.738 -0.578 0.000 0.907 84 Q HN 0.315 nan 8.270 nan 0.000 0.433 85 L N 0.476 121.727 121.223 0.047 0.000 2.007 85 L HA -0.150 4.212 4.340 0.037 0.000 0.205 85 L C 2.169 179.088 176.870 0.081 0.000 1.073 85 L CA 1.496 56.343 54.840 0.012 0.000 0.744 85 L CB -0.071 41.953 42.059 -0.059 0.000 0.898 85 L HN -0.023 nan 8.230 nan 0.000 0.435 86 R N -1.277 119.280 120.500 0.095 0.000 2.159 86 R HA -0.223 4.139 4.340 0.037 0.000 0.237 86 R C 2.196 178.592 176.300 0.159 0.000 1.131 86 R CA 1.853 58.019 56.100 0.110 0.000 0.982 86 R CB -0.687 29.668 30.300 0.092 0.000 0.868 86 R HN 0.380 nan 8.270 nan 0.000 0.453 87 F N 1.201 121.197 119.950 0.077 0.000 2.113 87 F HA -0.134 4.415 4.527 0.036 0.000 0.297 87 F C 2.016 177.884 175.800 0.113 0.000 1.103 87 F CA 1.424 59.495 58.000 0.119 0.000 1.248 87 F CB -0.035 39.094 39.000 0.214 0.000 0.999 87 F HN -0.137 nan 8.300 nan 0.000 0.475 88 I N 0.342 121.073 120.570 0.268 0.000 2.252 88 I HA -0.250 3.942 4.170 0.037 0.000 0.245 88 I C 2.134 178.274 176.117 0.038 0.000 1.102 88 I CA 1.537 62.902 61.300 0.107 0.000 1.385 88 I CB -0.611 37.447 38.000 0.097 0.000 1.064 88 I HN 0.248 nan 8.210 nan 0.000 0.414 89 E N 0.592 120.823 120.200 0.053 0.000 2.153 89 E HA -0.288 4.084 4.350 0.037 0.000 0.194 89 E C 1.578 178.205 176.600 0.045 0.000 0.988 89 E CA 1.620 58.069 56.400 0.082 0.000 0.811 89 E CB -0.220 29.547 29.700 0.112 0.000 0.746 89 E HN 0.523 nan 8.360 nan 0.000 0.466 90 D N 1.358 121.749 120.400 -0.014 0.000 2.117 90 D HA -0.186 4.476 4.640 0.037 0.000 0.197 90 D C 1.929 178.167 176.300 -0.103 0.000 0.987 90 D CA 1.152 55.117 54.000 -0.058 0.000 0.829 90 D CB 0.026 40.759 40.800 -0.112 0.000 0.961 90 D HN -0.056 nan 8.370 nan 0.000 0.460 91 K N -0.106 120.191 120.400 -0.171 0.000 2.362 91 K HA -0.047 4.295 4.320 0.037 0.000 0.200 91 K C 1.732 178.289 176.600 -0.070 0.000 1.046 91 K CA 1.089 57.281 56.287 -0.159 0.000 0.952 91 K CB -0.114 32.257 32.500 -0.215 0.000 0.753 91 K HN 0.534 nan 8.250 nan 0.000 0.466 92 I N -2.913 117.646 120.570 -0.018 0.000 4.227 92 I HA 0.054 4.246 4.170 0.037 0.000 0.334 92 I C 1.409 177.535 176.117 0.015 0.000 1.341 92 I CA -0.346 60.963 61.300 0.014 0.000 1.123 92 I CB 0.112 38.166 38.000 0.090 0.000 1.097 92 I HN -0.103 nan 8.210 nan 0.000 0.399 93 K N 2.687 123.098 120.400 0.017 0.000 2.189 93 K HA -0.161 4.181 4.320 0.037 0.000 0.207 93 K C 1.785 178.333 176.600 -0.086 0.000 1.046 93 K CA 2.050 58.360 56.287 0.038 0.000 0.928 93 K CB -0.516 32.011 32.500 0.045 0.000 0.720 93 K HN 0.439 nan 8.250 nan 0.000 0.458 94 A N 1.834 124.509 122.820 -0.241 0.000 2.095 94 A HA -0.017 4.325 4.320 0.037 0.000 0.212 94 A C 1.468 178.681 177.584 -0.617 0.000 1.162 94 A CA 0.637 52.276 52.037 -0.662 0.000 0.753 94 A CB -0.048 18.720 19.000 -0.387 0.000 0.840 94 A HN 0.530 nan 8.150 nan 0.000 0.468 95 K N -0.906 119.365 120.400 -0.215 0.000 2.618 95 K HA 0.662 5.004 4.320 0.037 0.000 0.207 95 K C -0.099 176.523 176.600 0.036 0.000 1.058 95 K CA 0.239 56.485 56.287 -0.069 0.000 1.086 95 K CB 0.532 32.993 32.500 -0.065 0.000 0.827 95 K HN 0.172 nan 8.250 nan 0.000 0.481 96 A N 1.371 124.251 122.820 0.101 0.000 2.342 96 A HA 0.614 4.956 4.320 0.037 0.000 0.323 96 A C -1.060 176.678 177.584 0.257 0.000 1.125 96 A CA -0.799 51.340 52.037 0.169 0.000 0.785 96 A CB 1.056 20.165 19.000 0.181 0.000 1.221 96 A HN 0.109 nan 8.150 nan 0.000 0.463 97 K N 2.335 122.879 120.400 0.239 0.000 2.559 97 K HA 0.397 4.739 4.320 0.037 0.000 0.249 97 K C -1.148 175.631 176.600 0.299 0.000 0.958 97 K CA -0.365 56.086 56.287 0.273 0.000 0.901 97 K CB 1.558 34.163 32.500 0.174 0.000 1.124 97 K HN 0.450 nan 8.250 nan 0.000 0.437 98 V N 3.735 123.866 119.914 0.361 0.000 2.408 98 V HA 0.263 4.405 4.120 0.037 0.000 0.267 98 V C 0.273 176.585 176.094 0.364 0.000 1.047 98 V CA -0.820 61.676 62.300 0.328 0.000 0.937 98 V CB 1.273 33.243 31.823 0.244 0.000 0.999 98 V HN 0.275 nan 8.190 nan 0.000 0.472 99 V N 5.810 125.940 119.914 0.361 0.000 2.459 99 V HA 0.388 4.530 4.120 0.037 0.000 0.295 99 V C -0.879 175.475 176.094 0.434 0.000 1.029 99 V CA -0.733 61.827 62.300 0.433 0.000 0.874 99 V CB 1.696 33.757 31.823 0.397 0.000 0.985 99 V HN 0.761 nan 8.190 nan 0.000 0.438 100 Y N 6.127 126.594 120.300 0.277 0.000 2.388 100 Y HA 0.639 5.211 4.550 0.038 0.000 0.328 100 Y C -0.833 175.258 175.900 0.318 0.000 0.963 100 Y CA -1.225 57.003 58.100 0.212 0.000 1.240 100 Y CB 1.151 39.672 38.460 0.101 0.000 1.118 100 Y HN 0.518 nan 8.280 nan 0.000 0.484 101 L N 8.268 129.475 121.223 -0.027 0.000 2.272 101 L HA 0.462 4.824 4.340 0.037 0.000 0.289 101 L C -0.051 176.592 176.870 -0.378 0.000 1.032 101 L CA -0.542 54.241 54.840 -0.095 0.000 0.810 101 L CB 0.747 42.829 42.059 0.039 0.000 1.205 101 L HN 0.719 nan 8.230 nan 0.000 0.422 102 H N 2.278 121.054 119.070 -0.490 0.000 3.199 102 H HA 0.956 5.534 4.556 0.037 0.000 0.292 102 H C -1.252 173.972 175.328 -0.174 0.000 1.600 102 H CA -1.046 54.738 56.048 -0.440 0.000 1.235 102 H CB 1.991 31.367 29.762 -0.643 0.000 1.839 102 H HN 0.586 nan 8.280 nan 0.000 0.623 103 A N 0.295 123.039 122.820 -0.128 0.000 2.544 103 A HA 0.338 4.680 4.320 0.037 0.000 0.291 103 A C -1.663 175.941 177.584 0.034 0.000 1.055 103 A CA -0.742 51.237 52.037 -0.097 0.000 0.651 103 A CB 0.932 19.874 19.000 -0.097 0.000 1.296 103 A HN 0.605 nan 8.150 nan 0.000 0.431 104 D N 1.095 121.510 120.400 0.026 0.000 2.399 104 D HA 0.325 4.987 4.640 0.037 0.000 0.241 104 D C -1.527 174.789 176.300 0.027 0.000 1.133 104 D CA -1.060 52.965 54.000 0.042 0.000 0.890 104 D CB 0.674 41.488 40.800 0.024 0.000 1.201 104 D HN 0.149 nan 8.370 nan 0.000 0.432 105 P HA -0.186 nan 4.420 nan 0.000 0.216 105 P C 1.239 178.544 177.300 0.007 0.000 1.153 105 P CA 1.704 64.818 63.100 0.024 0.000 0.858 105 P CB 0.125 31.841 31.700 0.027 0.000 0.789 106 S N -0.880 114.824 115.700 0.006 0.000 2.359 106 S HA -0.146 4.346 4.470 0.037 0.000 0.224 106 S C 2.053 176.648 174.600 -0.007 0.000 1.035 106 S CA 1.649 59.847 58.200 -0.002 0.000 1.018 106 S CB -1.856 61.343 63.200 -0.001 0.000 0.876 106 S HN -0.045 nan 8.310 nan 0.000 0.448 107 V N 2.389 122.298 119.914 -0.008 0.000 2.343 107 V HA -0.136 4.006 4.120 0.037 0.000 0.247 107 V C 2.417 178.495 176.094 -0.025 0.000 1.051 107 V CA 1.726 64.018 62.300 -0.014 0.000 1.036 107 V CB -0.823 30.991 31.823 -0.016 0.000 0.654 107 V HN 0.466 nan 8.190 nan 0.000 0.451 108 I N -0.430 120.124 120.570 -0.027 0.000 2.226 108 I HA -0.253 3.939 4.170 0.037 0.000 0.245 108 I C 2.539 178.636 176.117 -0.035 0.000 1.100 108 I CA 1.614 62.891 61.300 -0.038 0.000 1.374 108 I CB -0.336 37.650 38.000 -0.023 0.000 1.057 108 I HN 0.284 nan 8.210 nan 0.000 0.413 109 K N 0.634 121.019 120.400 -0.026 0.000 2.057 109 K HA -0.203 4.139 4.320 0.037 0.000 0.207 109 K C 2.228 178.809 176.600 -0.032 0.000 1.049 109 K CA 0.986 57.253 56.287 -0.034 0.000 0.931 109 K CB -0.157 32.326 32.500 -0.028 0.000 0.714 109 K HN 0.103 nan 8.250 nan 0.000 0.440 110 K N 1.925 122.311 120.400 -0.023 0.000 2.032 110 K HA -0.175 4.167 4.320 0.037 0.000 0.209 110 K C 1.879 178.469 176.600 -0.017 0.000 1.048 110 K CA 1.606 57.883 56.287 -0.017 0.000 0.927 110 K CB -0.069 32.425 32.500 -0.010 0.000 0.712 110 K HN 0.100 nan 8.250 nan 0.000 0.441 111 R N 0.294 120.780 120.500 -0.024 0.000 2.115 111 R HA -0.017 4.345 4.340 0.037 0.000 0.230 111 R C 2.595 178.879 176.300 -0.027 0.000 1.111 111 R CA 1.054 57.138 56.100 -0.026 0.000 0.976 111 R CB -0.261 30.001 30.300 -0.064 0.000 0.870 111 R HN 0.195 nan 8.270 nan 0.000 0.445 112 L N 0.151 121.353 121.223 -0.036 0.000 2.027 112 L HA -0.143 4.219 4.340 0.037 0.000 0.206 112 L C 2.618 179.468 176.870 -0.032 0.000 1.074 112 L CA 1.371 56.188 54.840 -0.039 0.000 0.745 112 L CB -0.274 41.745 42.059 -0.066 0.000 0.898 112 L HN 0.123 nan 8.230 nan 0.000 0.433 113 R N -0.673 119.807 120.500 -0.032 0.000 2.081 113 R HA -0.141 4.221 4.340 0.037 0.000 0.235 113 R C 2.184 178.479 176.300 -0.008 0.000 1.131 113 R CA 1.344 57.430 56.100 -0.024 0.000 0.960 113 R CB -0.486 29.801 30.300 -0.021 0.000 0.856 113 R HN 0.187 nan 8.270 nan 0.000 0.436 114 V N 0.708 120.620 119.914 -0.004 0.000 2.469 114 V HA -0.254 3.888 4.120 0.037 0.000 0.251 114 V C 2.294 178.395 176.094 0.012 0.000 1.064 114 V CA 1.774 64.078 62.300 0.007 0.000 1.066 114 V CB -0.504 31.326 31.823 0.013 0.000 0.667 114 V HN 0.285 nan 8.190 nan 0.000 0.461 115 R N -0.107 120.399 120.500 0.011 0.000 2.200 115 R HA 0.138 4.500 4.340 0.037 0.000 0.208 115 R C 1.396 177.711 176.300 0.024 0.000 1.033 115 R CA 0.910 57.023 56.100 0.021 0.000 1.000 115 R CB 0.203 30.516 30.300 0.022 0.000 0.906 115 R HN 0.560 nan 8.270 nan 0.000 0.462 116 G N 1.286 110.096 108.800 0.017 0.000 2.215 116 G HA2 -0.177 3.805 3.960 0.037 0.000 0.198 116 G HA3 -0.177 3.805 3.960 0.037 0.000 0.198 116 G C -1.015 173.906 174.900 0.036 0.000 1.047 116 G CA -0.095 45.018 45.100 0.022 0.000 0.747 116 G HN 0.313 nan 8.290 nan 0.000 0.495 117 D N -0.275 120.137 120.400 0.021 0.000 2.362 117 D HA 0.448 5.110 4.640 0.037 0.000 0.242 117 D C 1.307 177.620 176.300 0.021 0.000 1.132 117 D CA -0.099 53.925 54.000 0.040 0.000 0.907 117 D CB 0.968 41.699 40.800 -0.115 0.000 1.195 117 D HN 0.409 nan 8.370 nan 0.000 0.429 118 E N 0.056 120.325 120.200 0.115 0.000 2.434 118 E HA -0.046 4.326 4.350 0.037 0.000 0.207 118 E C 0.874 177.537 176.600 0.104 0.000 0.929 118 E CA -0.022 56.432 56.400 0.090 0.000 1.001 118 E CB 0.309 30.072 29.700 0.106 0.000 1.016 118 E HN 0.577 nan 8.360 nan 0.000 0.502 119 Y N -0.321 119.988 120.300 0.016 0.000 2.482 119 Y HA 0.245 4.815 4.550 0.033 0.000 0.270 119 Y C 0.904 176.820 175.900 0.027 0.000 1.152 119 Y CA -0.665 57.448 58.100 0.022 0.000 1.292 119 Y CB -0.159 38.316 38.460 0.026 0.000 1.070 119 Y HN -0.145 nan 8.280 nan 0.000 0.528 120 I N 3.473 123.677 120.570 -0.610 0.000 3.311 120 I HA -0.186 4.006 4.170 0.037 0.000 0.304 120 I C 0.453 176.435 176.117 -0.225 0.000 1.245 120 I CA 0.810 61.806 61.300 -0.506 0.000 1.369 120 I CB 0.186 38.004 38.000 -0.304 0.000 1.433 120 I HN 0.443 nan 8.210 nan 0.000 0.525 121 E N 6.576 126.674 120.200 -0.169 0.000 2.002 121 E HA -0.089 4.283 4.350 0.037 0.000 0.205 121 E C 1.590 178.161 176.600 -0.049 0.000 1.020 121 E CA 2.291 58.659 56.400 -0.055 0.000 0.856 121 E CB -0.359 29.334 29.700 -0.012 0.000 0.788 121 E HN 0.943 nan 8.360 nan 0.000 0.477 122 G N -1.812 106.960 108.800 -0.046 0.000 2.485 122 G HA2 -0.158 3.824 3.960 0.037 0.000 0.181 122 G HA3 -0.158 3.824 3.960 0.037 0.000 0.181 122 G C 0.962 175.853 174.900 -0.015 0.000 0.999 122 G CA 0.369 45.450 45.100 -0.032 0.000 0.721 122 G HN 0.160 nan 8.290 nan 0.000 0.486 123 K N 0.465 120.860 120.400 -0.007 0.000 2.611 123 K HA 0.115 4.457 4.320 0.037 0.000 0.209 123 K C 1.207 177.813 176.600 0.010 0.000 1.658 123 K CA 1.034 57.322 56.287 0.002 0.000 1.080 123 K CB 0.320 32.821 32.500 0.003 0.000 1.430 123 K HN 0.104 nan 8.250 nan 0.000 0.596 124 D N 1.138 121.545 120.400 0.012 0.000 2.221 124 D HA -0.125 4.537 4.640 0.037 0.000 0.204 124 D C 1.607 177.930 176.300 0.038 0.000 0.982 124 D CA 1.331 55.345 54.000 0.023 0.000 0.857 124 D CB 0.137 40.958 40.800 0.034 0.000 0.934 124 D HN 0.251 nan 8.370 nan 0.000 0.475 125 I N 1.050 121.642 120.570 0.037 0.000 2.179 125 I HA -0.207 3.985 4.170 0.037 0.000 0.242 125 I C 1.982 178.136 176.117 0.061 0.000 1.088 125 I CA 1.122 62.456 61.300 0.057 0.000 1.357 125 I CB -0.628 37.392 38.000 0.034 0.000 1.051 125 I HN 0.023 nan 8.210 nan 0.000 0.409 126 D N 0.206 120.630 120.400 0.040 0.000 2.116 126 D HA -0.232 4.430 4.640 0.037 0.000 0.193 126 D C 2.330 178.654 176.300 0.041 0.000 0.998 126 D CA 1.984 56.007 54.000 0.038 0.000 0.836 126 D CB -0.297 40.516 40.800 0.023 0.000 0.951 126 D HN 0.356 nan 8.370 nan 0.000 0.449 127 S N 0.182 115.899 115.700 0.029 0.000 2.356 127 S HA -0.109 4.383 4.470 0.037 0.000 0.223 127 S C 2.237 176.851 174.600 0.023 0.000 1.032 127 S CA 0.510 58.718 58.200 0.014 0.000 1.005 127 S CB -0.256 62.942 63.200 -0.003 0.000 0.867 127 S HN 0.170 nan 8.310 nan 0.000 0.449 128 I N 0.829 121.432 120.570 0.055 0.000 2.163 128 I HA -0.207 3.985 4.170 0.037 0.000 0.243 128 I C 2.202 178.446 176.117 0.213 0.000 1.085 128 I CA 1.083 62.445 61.300 0.103 0.000 1.347 128 I CB -0.346 37.766 38.000 0.185 0.000 1.044 128 I HN 0.313 nan 8.210 nan 0.000 0.408 129 L N 0.340 121.678 121.223 0.192 0.000 2.056 129 L HA -0.206 4.156 4.340 0.037 0.000 0.207 129 L C 2.552 179.513 176.870 0.151 0.000 1.078 129 L CA 1.709 56.677 54.840 0.213 0.000 0.749 129 L CB -0.837 41.310 42.059 0.146 0.000 0.901 129 L HN 0.249 nan 8.230 nan 0.000 0.433 130 E N -0.515 119.733 120.200 0.079 0.000 2.150 130 E HA -0.226 4.146 4.350 0.037 0.000 0.193 130 E C 2.203 178.804 176.600 0.002 0.000 0.985 130 E CA 0.958 57.377 56.400 0.032 0.000 0.814 130 E CB 0.030 29.738 29.700 0.013 0.000 0.752 130 E HN 0.289 nan 8.360 nan 0.000 0.466 131 L N 0.054 121.270 121.223 -0.012 0.000 2.072 131 L HA -0.122 4.240 4.340 0.037 0.000 0.205 131 L C 2.050 178.838 176.870 -0.137 0.000 1.079 131 L CA 1.494 56.276 54.840 -0.096 0.000 0.752 131 L CB -0.744 41.219 42.059 -0.160 0.000 0.906 131 L HN 0.161 nan 8.230 nan 0.000 0.436 132 Y N 0.501 120.732 120.300 -0.115 0.000 2.097 132 Y HA -0.306 4.267 4.550 0.038 0.000 0.282 132 Y C 2.628 178.341 175.900 -0.312 0.000 1.152 132 Y CA 2.180 60.166 58.100 -0.190 0.000 1.136 132 Y CB -0.266 38.140 38.460 -0.089 0.000 0.975 132 Y HN 0.254 nan 8.280 nan 0.000 0.498 133 R N -0.096 120.366 120.500 -0.064 0.000 2.285 133 R HA -0.135 4.227 4.340 0.037 0.000 0.213 133 R C 1.599 177.815 176.300 -0.141 0.000 1.068 133 R CA 1.568 57.568 56.100 -0.167 0.000 1.004 133 R CB -0.274 29.980 30.300 -0.078 0.000 0.873 133 R HN 0.244 nan 8.270 nan 0.000 0.467 134 E N 1.074 121.208 120.200 -0.110 0.000 2.051 134 E HA 0.029 4.401 4.350 0.037 0.000 0.189 134 E C 0.438 176.972 176.600 -0.111 0.000 0.979 134 E CA 0.609 56.950 56.400 -0.098 0.000 0.803 134 E CB 0.217 29.867 29.700 -0.084 0.000 0.761 134 E HN 0.145 nan 8.360 nan 0.000 0.451 138 N N 1.976 120.633 118.700 -0.071 0.000 2.451 138 N HA 0.504 5.266 4.740 0.037 0.000 0.264 138 N C -0.300 175.219 175.510 0.015 0.000 1.167 138 N CA 0.191 53.224 53.050 -0.028 0.000 0.898 138 N CB 1.081 39.557 38.487 -0.019 0.000 1.176 138 N HN 0.380 nan 8.380 nan 0.000 0.507 139 A N -0.364 122.451 122.820 -0.008 0.000 2.303 139 A HA 0.606 4.948 4.320 0.037 0.000 0.317 139 A C 1.336 178.963 177.584 0.073 0.000 1.149 139 A CA -0.571 51.510 52.037 0.073 0.000 0.822 139 A CB 0.826 19.785 19.000 -0.069 0.000 1.131 139 A HN 0.324 nan 8.150 nan 0.000 0.493 140 G N 0.860 109.746 108.800 0.144 0.000 2.494 140 G HA2 0.266 4.248 3.960 0.037 0.000 0.216 140 G HA3 0.266 4.248 3.960 0.037 0.000 0.216 140 G C 0.541 175.534 174.900 0.156 0.000 1.140 140 G CA 0.209 45.382 45.100 0.123 0.000 0.801 140 G HN 0.555 nan 8.290 nan 0.000 0.536 141 L N -0.316 121.028 121.223 0.202 0.000 2.431 141 L HA 0.465 4.827 4.340 0.037 0.000 0.260 141 L C 0.107 177.110 176.870 0.221 0.000 1.098 141 L CA -1.323 53.671 54.840 0.257 0.000 0.800 141 L CB 0.725 42.958 42.059 0.291 0.000 1.210 141 L HN -0.001 nan 8.230 nan 0.000 0.465 142 H N -0.480 118.644 119.070 0.089 0.000 2.562 142 H HA 0.369 4.946 4.556 0.036 0.000 0.352 142 H C -0.121 175.177 175.328 -0.050 0.000 1.125 142 H CA -0.279 55.758 56.048 -0.017 0.000 1.379 142 H CB 1.117 30.873 29.762 -0.010 0.000 1.464 142 H HN 0.587 nan 8.280 nan 0.000 0.563 143 T N -0.070 114.405 114.554 -0.131 0.000 2.893 143 T HA 0.573 4.945 4.350 0.037 0.000 0.291 143 T C -1.100 173.411 174.700 -0.316 0.000 1.028 143 T CA -0.897 61.135 62.100 -0.115 0.000 0.995 143 T CB 1.041 69.820 68.868 -0.148 0.000 1.051 143 T HN 0.383 nan 8.240 nan 0.000 0.470 144 Y N 1.163 121.473 120.300 0.018 0.000 2.376 144 Y HA 0.607 5.180 4.550 0.037 0.000 0.340 144 Y C 0.538 176.380 175.900 -0.096 0.000 0.965 144 Y CA -0.656 57.365 58.100 -0.132 0.000 1.078 144 Y CB 2.337 40.748 38.460 -0.081 0.000 1.193 144 Y HN 1.008 nan 8.280 nan 0.000 0.452 145 S N 2.708 118.302 115.700 -0.178 0.000 2.536 145 S HA 0.628 5.120 4.470 0.037 0.000 0.287 145 S C -1.606 172.872 174.600 -0.204 0.000 1.101 145 S CA -0.791 57.436 58.200 0.044 0.000 0.950 145 S CB 1.548 64.891 63.200 0.239 0.000 1.056 145 S HN 0.645 nan 8.310 nan 0.000 0.481 146 W N 1.693 123.091 121.300 0.164 0.000 2.739 146 W HA 0.298 4.985 4.660 0.045 0.000 0.331 146 W C -0.902 175.540 176.519 -0.129 0.000 1.049 146 W CA -0.563 56.824 57.345 0.071 0.000 1.234 146 W CB 2.082 31.550 29.460 0.014 0.000 1.404 146 W HN 0.766 nan 8.180 nan 0.000 0.477 147 D N 1.802 122.273 120.400 0.117 0.000 2.352 147 D HA 0.016 4.678 4.640 0.037 0.000 0.245 147 D C 1.457 177.772 176.300 0.026 0.000 1.224 147 D CA 0.310 54.164 54.000 -0.242 0.000 0.879 147 D CB 0.971 41.755 40.800 -0.027 0.000 1.057 147 D HN 0.328 nan 8.370 nan 0.000 0.491 148 T N 0.269 114.782 114.554 -0.069 0.000 3.228 148 T HA 0.065 4.437 4.350 0.037 0.000 0.261 148 T C 1.476 176.242 174.700 0.110 0.000 1.171 148 T CA 0.395 62.563 62.100 0.115 0.000 1.056 148 T CB 0.036 68.981 68.868 0.128 0.000 0.938 148 T HN 0.316 nan 8.240 nan 0.000 0.539 149 G N -0.419 108.383 108.800 0.003 0.000 2.833 149 G HA2 0.082 4.064 3.960 0.037 0.000 0.210 149 G HA3 0.082 4.064 3.960 0.037 0.000 0.210 149 G C 1.473 176.327 174.900 -0.076 0.000 1.139 149 G CA -0.097 44.995 45.100 -0.014 0.000 0.771 149 G HN 0.411 nan 8.290 nan 0.000 0.535 150 Q N -0.768 118.947 119.800 -0.143 0.000 2.423 150 Q HA 0.135 4.497 4.340 0.037 0.000 0.231 150 Q C -0.406 175.254 176.000 -0.567 0.000 0.894 150 Q CA 0.177 55.731 55.803 -0.414 0.000 0.938 150 Q CB 0.574 28.959 28.738 -0.589 0.000 1.079 150 Q HN 0.468 nan 8.270 nan 0.000 0.552 151 W N 1.407 122.729 121.300 0.037 0.000 2.666 151 W HA 0.432 5.111 4.660 0.032 0.000 0.334 151 W C 0.367 176.877 176.519 -0.016 0.000 1.051 151 W CA -0.819 56.541 57.345 0.025 0.000 1.224 151 W CB 1.019 30.528 29.460 0.081 0.000 1.405 151 W HN -0.133 nan 8.180 nan 0.000 0.513 152 S N -0.168 115.626 115.700 0.156 0.000 2.614 152 S HA 0.099 4.591 4.470 0.037 0.000 0.265 152 S C 1.324 175.898 174.600 -0.044 0.000 1.303 152 S CA 0.003 58.198 58.200 -0.008 0.000 1.000 152 S CB 1.473 64.640 63.200 -0.055 0.000 0.935 152 S HN 0.572 nan 8.310 nan 0.000 0.551 153 S N 0.076 115.673 115.700 -0.171 0.000 2.400 153 S HA -0.185 4.307 4.470 0.037 0.000 0.232 153 S C 1.438 175.956 174.600 -0.137 0.000 1.025 153 S CA 1.653 59.760 58.200 -0.154 0.000 0.993 153 S CB -0.799 62.247 63.200 -0.257 0.000 0.808 153 S HN 0.770 nan 8.310 nan 0.000 0.478 154 D N 0.492 120.816 120.400 -0.126 0.000 2.103 154 D HA -0.058 4.604 4.640 0.037 0.000 0.199 154 D C 1.970 178.201 176.300 -0.115 0.000 0.978 154 D CA 1.073 55.007 54.000 -0.110 0.000 0.829 154 D CB -0.109 40.639 40.800 -0.087 0.000 0.981 154 D HN 0.632 nan 8.370 nan 0.000 0.464 155 E N 0.357 120.511 120.200 -0.076 0.000 2.110 155 E HA -0.135 4.237 4.350 0.037 0.000 0.193 155 E C 2.376 178.832 176.600 -0.240 0.000 0.988 155 E CA 0.514 56.868 56.400 -0.077 0.000 0.804 155 E CB 0.098 29.850 29.700 0.086 0.000 0.745 155 E HN 0.377 nan 8.360 nan 0.000 0.458 156 I N 1.336 121.719 120.570 -0.311 0.000 2.163 156 I HA -0.242 3.950 4.170 0.037 0.000 0.240 156 I C 2.642 178.380 176.117 -0.632 0.000 1.081 156 I CA 0.948 61.839 61.300 -0.681 0.000 1.353 156 I CB -0.399 37.275 38.000 -0.542 0.000 1.054 156 I HN 0.071 nan 8.210 nan 0.000 0.407 157 A N 0.822 123.421 122.820 -0.369 0.000 1.940 157 A HA -0.241 4.101 4.320 0.037 0.000 0.219 157 A C 2.314 179.742 177.584 -0.259 0.000 1.176 157 A CA 1.716 53.580 52.037 -0.287 0.000 0.631 157 A CB -0.494 18.397 19.000 -0.182 0.000 0.814 157 A HN 0.346 nan 8.150 nan 0.000 0.446 158 K N -0.592 119.672 120.400 -0.226 0.000 2.026 158 K HA -0.153 4.189 4.320 0.037 0.000 0.208 158 K C 1.636 178.144 176.600 -0.154 0.000 1.048 158 K CA 1.439 57.635 56.287 -0.153 0.000 0.929 158 K CB -0.311 32.120 32.500 -0.116 0.000 0.713 158 K HN 0.376 nan 8.250 nan 0.000 0.439 159 D N 1.101 121.344 120.400 -0.262 0.000 2.106 159 D HA -0.165 4.497 4.640 0.037 0.000 0.191 159 D C 1.891 178.107 176.300 -0.141 0.000 0.997 159 D CA 1.155 55.035 54.000 -0.200 0.000 0.834 159 D CB -0.275 40.386 40.800 -0.231 0.000 0.956 159 D HN 0.145 nan 8.370 nan 0.000 0.448 160 I N 0.501 120.870 120.570 -0.335 0.000 2.226 160 I HA -0.240 3.952 4.170 0.037 0.000 0.245 160 I C 2.432 178.472 176.117 -0.128 0.000 1.100 160 I CA 0.677 61.844 61.300 -0.223 0.000 1.374 160 I CB -0.174 37.647 38.000 -0.299 0.000 1.057 160 I HN -0.002 nan 8.210 nan 0.000 0.413 161 I N 0.013 120.502 120.570 -0.136 0.000 2.208 161 I HA -0.350 3.842 4.170 0.037 0.000 0.245 161 I C 2.485 178.562 176.117 -0.068 0.000 1.097 161 I CA 1.672 62.901 61.300 -0.119 0.000 1.363 161 I CB -0.315 37.616 38.000 -0.116 0.000 1.051 161 I HN 0.163 nan 8.210 nan 0.000 0.413 162 F N 1.060 120.919 119.950 -0.151 0.000 2.146 162 F HA -0.192 4.356 4.527 0.034 0.000 0.298 162 F C 2.232 177.954 175.800 -0.129 0.000 1.096 162 F CA 1.546 59.470 58.000 -0.127 0.000 1.275 162 F CB -0.150 38.784 39.000 -0.110 0.000 1.008 162 F HN -0.119 nan 8.300 nan 0.000 0.480 163 L N -0.765 120.527 121.223 0.116 0.000 1.994 163 L HA -0.247 4.115 4.340 0.037 0.000 0.208 163 L C 2.401 179.213 176.870 -0.096 0.000 1.071 163 L CA 1.304 56.136 54.840 -0.012 0.000 0.745 163 L CB -0.852 41.131 42.059 -0.126 0.000 0.892 163 L HN -0.014 nan 8.230 nan 0.000 0.431 164 V N -0.035 119.824 119.914 -0.092 0.000 2.252 164 V HA -0.338 3.804 4.120 0.037 0.000 0.249 164 V C 2.181 178.200 176.094 -0.125 0.000 1.056 164 V CA 2.086 64.349 62.300 -0.063 0.000 1.022 164 V CB -0.598 31.183 31.823 -0.071 0.000 0.641 164 V HN 0.489 nan 8.190 nan 0.000 0.445 165 E N -0.584 119.478 120.200 -0.229 0.000 2.472 165 E HA -0.069 4.303 4.350 0.037 0.000 0.200 165 E C 1.781 178.092 176.600 -0.481 0.000 1.046 165 E CA 0.263 56.443 56.400 -0.367 0.000 0.871 165 E CB 0.034 29.520 29.700 -0.357 0.000 0.806 165 E HN 0.369 nan 8.360 nan 0.000 0.533 166 L N 0.671 121.697 121.223 -0.328 0.000 2.640 166 L HA 0.049 4.411 4.340 0.037 0.000 0.230 166 L C 1.514 178.361 176.870 -0.038 0.000 1.123 166 L CA 0.622 55.349 54.840 -0.188 0.000 0.900 166 L CB 0.089 42.037 42.059 -0.185 0.000 1.146 166 L HN 0.014 nan 8.230 nan 0.000 0.484 167 E N -0.079 120.092 120.200 -0.049 0.000 2.209 167 E HA -0.221 4.151 4.350 0.037 0.000 0.196 167 E C 1.724 178.425 176.600 0.168 0.000 0.993 167 E CA 0.942 57.409 56.400 0.112 0.000 0.819 167 E CB -0.201 29.611 29.700 0.187 0.000 0.745 167 E HN 0.655 nan 8.360 nan 0.000 0.477 168 H N -0.854 118.166 119.070 -0.082 0.000 2.426 168 H HA -0.116 4.462 4.556 0.036 0.000 0.298 168 H C 1.410 176.535 175.328 -0.339 0.000 1.107 168 H CA 1.033 56.948 56.048 -0.222 0.000 1.298 168 H CB 0.057 29.607 29.762 -0.352 0.000 1.377 168 H HN 0.331 nan 8.280 nan 0.000 0.519 169 H N -1.037 118.044 119.070 0.018 0.000 2.539 169 H HA 0.034 4.611 4.556 0.036 0.000 0.269 169 H C 0.366 175.515 175.328 -0.298 0.000 0.980 169 H CA 0.079 56.059 56.048 -0.113 0.000 1.152 169 H CB 0.268 29.998 29.762 -0.054 0.000 1.407 169 H HN 0.464 nan 8.280 nan 0.000 0.564 170 H N 1.618 120.523 119.070 -0.275 0.000 2.604 170 H HA 0.097 4.676 4.556 0.037 0.000 0.306 170 H C -0.576 174.461 175.328 -0.485 0.000 1.075 170 H CA -0.470 55.356 56.048 -0.370 0.000 1.357 170 H CB 0.445 30.048 29.762 -0.264 0.000 1.426 170 H HN 0.208 nan 8.280 nan 0.000 0.470 171 H N 5.240 124.051 119.070 -0.432 0.000 2.638 171 H HA 0.115 4.693 4.556 0.037 0.000 0.303 171 H C -0.394 174.409 175.328 -0.875 0.000 1.034 171 H CA -0.771 54.960 56.048 -0.529 0.000 1.225 171 H CB 0.296 29.798 29.762 -0.433 0.000 1.394 171 H HN 0.716 nan 8.280 nan 0.000 0.477 172 H N 2.611 121.298 119.070 -0.638 0.000 2.819 172 H HA 0.246 4.823 4.556 0.036 0.000 0.303 172 H C 0.292 175.458 175.328 -0.269 0.000 1.058 172 H CA 0.310 56.079 56.048 -0.465 0.000 1.471 172 H CB 0.352 29.947 29.762 -0.278 0.000 1.480 172 H HN 0.657 nan 8.280 nan 0.000 0.517 173 H N 0.000 119.090 119.070 0.034 0.000 2.539 173 H HA 0.000 4.578 4.556 0.037 0.000 0.296 173 H CA 0.000 56.074 56.048 0.044 0.000 1.023 173 H CB 0.000 29.782 29.762 0.033 0.000 1.292 173 H HN 0.000 nan 8.280 nan 0.000 0.496