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 1nf4_1_G DATA FIRST_RESID 4 DATA SEQUENCE NREDRKAKVI EVLNKARAME LHAIHQYMNQ HYSLDDMDYG ELAANMKLIA DATA SEQUENCE IDEMRHAENF AERIKELGGE PTTQKEGKVV TGQAVPVIYE SDADQEDATI DATA SEQUENCE EAYSQFLKVC KEQGDIVTAR LFERIIEEEQ AHLTYYENIG SHIKNLGDTY DATA SEQUENCE LAKIAGTPSS TGTASKGFV 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.511 175.510 0.001 0.000 1.280 4 N CA 0.000 53.051 53.050 0.001 0.000 0.885 4 N CB 0.000 38.488 38.487 0.002 0.000 1.341 5 R N 1.002 121.502 120.500 0.001 0.000 2.112 5 R HA -0.089 4.251 4.340 0.000 0.000 0.242 5 R C 1.612 177.912 176.300 0.000 0.000 1.137 5 R CA 1.990 58.091 56.100 0.002 0.000 0.944 5 R CB -0.811 29.490 30.300 0.001 0.000 0.857 5 R HN 0.729 nan 8.270 nan 0.000 0.435 6 E N 0.580 120.780 120.200 -0.001 0.000 2.051 6 E HA -0.179 4.171 4.350 0.000 0.000 0.192 6 E C 1.780 178.378 176.600 -0.003 0.000 0.991 6 E CA 1.233 57.631 56.400 -0.002 0.000 0.799 6 E CB -0.479 29.219 29.700 -0.003 0.000 0.748 6 E HN 0.370 nan 8.360 nan 0.000 0.449 7 D N 0.252 120.651 120.400 -0.003 0.000 2.117 7 D HA -0.117 4.523 4.640 0.000 0.000 0.197 7 D C 2.068 178.365 176.300 -0.004 0.000 0.987 7 D CA 1.107 55.105 54.000 -0.004 0.000 0.829 7 D CB 0.147 40.945 40.800 -0.003 0.000 0.961 7 D HN -0.015 nan 8.370 nan 0.000 0.460 8 R N 0.114 120.613 120.500 -0.001 0.000 2.080 8 R HA -0.093 4.247 4.340 0.000 0.000 0.236 8 R C 2.411 178.710 176.300 -0.001 0.000 1.137 8 R CA 1.297 57.397 56.100 0.001 0.000 0.943 8 R CB -0.138 30.164 30.300 0.004 0.000 0.846 8 R HN 0.130 nan 8.270 nan 0.000 0.431 9 K N 0.082 120.482 120.400 -0.001 0.000 2.074 9 K HA -0.161 4.159 4.320 0.000 0.000 0.209 9 K C 2.129 178.723 176.600 -0.010 0.000 1.048 9 K CA 1.544 57.829 56.287 -0.003 0.000 0.926 9 K CB -0.170 32.328 32.500 -0.003 0.000 0.713 9 K HN 0.195 nan 8.250 nan 0.000 0.444 10 A N 1.296 124.109 122.820 -0.012 0.000 1.933 10 A HA -0.187 4.133 4.320 0.000 0.000 0.218 10 A C 1.864 179.432 177.584 -0.026 0.000 1.175 10 A CA 1.552 53.578 52.037 -0.018 0.000 0.628 10 A CB -0.230 18.761 19.000 -0.015 0.000 0.814 10 A HN 0.202 nan 8.150 nan 0.000 0.444 11 K N -0.597 119.790 120.400 -0.021 0.000 2.155 11 K HA -0.002 4.318 4.320 0.000 0.000 0.203 11 K C 1.743 178.319 176.600 -0.040 0.000 1.052 11 K CA 1.186 57.456 56.287 -0.028 0.000 0.948 11 K CB -0.144 32.347 32.500 -0.015 0.000 0.728 11 K HN 0.303 nan 8.250 nan 0.000 0.448 12 V N 1.232 121.131 119.914 -0.025 0.000 2.379 12 V HA -0.179 3.941 4.120 0.000 0.000 0.245 12 V C 2.014 178.080 176.094 -0.048 0.000 1.044 12 V CA 1.395 63.685 62.300 -0.017 0.000 1.036 12 V CB -0.314 31.518 31.823 0.015 0.000 0.664 12 V HN 0.259 nan 8.190 nan 0.000 0.453 13 I N 0.082 120.624 120.570 -0.047 0.000 2.286 13 I HA -0.252 3.918 4.170 0.000 0.000 0.248 13 I C 2.598 178.654 176.117 -0.101 0.000 1.115 13 I CA 1.716 62.979 61.300 -0.062 0.000 1.392 13 I CB -0.264 37.711 38.000 -0.042 0.000 1.065 13 I HN 0.412 nan 8.210 nan 0.000 0.418 14 E N 0.745 120.884 120.200 -0.102 0.000 2.072 14 E HA -0.190 4.160 4.350 0.000 0.000 0.191 14 E C 2.282 178.734 176.600 -0.247 0.000 0.985 14 E CA 1.873 58.193 56.400 -0.133 0.000 0.801 14 E CB 0.161 29.804 29.700 -0.095 0.000 0.750 14 E HN 0.463 nan 8.360 nan 0.000 0.452 15 V N -0.831 118.896 119.914 -0.312 0.000 2.548 15 V HA -0.163 3.957 4.120 0.000 0.000 0.249 15 V C 2.362 178.064 176.094 -0.654 0.000 1.055 15 V CA 1.032 62.918 62.300 -0.690 0.000 1.065 15 V CB -0.676 30.730 31.823 -0.696 0.000 0.681 15 V HN 0.179 nan 8.190 nan 0.000 0.462 16 L N 0.561 121.587 121.223 -0.328 0.000 2.046 16 L HA -0.121 4.219 4.340 0.000 0.000 0.208 16 L C 2.781 179.418 176.870 -0.388 0.000 1.077 16 L CA 1.925 56.554 54.840 -0.352 0.000 0.747 16 L CB -0.730 41.219 42.059 -0.183 0.000 0.896 16 L HN 0.371 nan 8.230 nan 0.000 0.432 17 N N 0.019 118.566 118.700 -0.255 0.000 2.216 17 N HA -0.135 4.605 4.740 0.000 0.000 0.183 17 N C 1.732 177.141 175.510 -0.169 0.000 1.017 17 N CA 1.010 53.961 53.050 -0.166 0.000 0.861 17 N CB 0.042 38.468 38.487 -0.102 0.000 0.986 17 N HN 0.331 nan 8.380 nan 0.000 0.428 18 K N 0.711 120.958 120.400 -0.255 0.000 2.057 18 K HA -0.030 4.290 4.320 0.000 0.000 0.207 18 K C 2.026 178.589 176.600 -0.061 0.000 1.049 18 K CA 1.272 57.459 56.287 -0.167 0.000 0.931 18 K CB -0.083 32.260 32.500 -0.261 0.000 0.714 18 K HN 0.097 nan 8.250 nan 0.000 0.440 19 A N 1.662 124.320 122.820 -0.270 0.000 1.898 19 A HA -0.170 4.150 4.320 0.000 0.000 0.216 19 A C 2.142 179.701 177.584 -0.042 0.000 1.181 19 A CA 1.370 53.344 52.037 -0.104 0.000 0.620 19 A CB -0.461 18.078 19.000 -0.769 0.000 0.819 19 A HN 0.227 nan 8.150 nan 0.000 0.442 20 R N -0.279 120.106 120.500 -0.192 0.000 2.091 20 R HA -0.122 4.218 4.340 0.000 0.000 0.238 20 R C 2.256 178.647 176.300 0.152 0.000 1.136 20 R CA 1.478 57.644 56.100 0.111 0.000 0.959 20 R CB -0.428 29.921 30.300 0.081 0.000 0.856 20 R HN 0.429 nan 8.270 nan 0.000 0.437 21 A N 0.749 123.623 122.820 0.090 0.000 1.940 21 A HA -0.197 4.123 4.320 0.000 0.000 0.219 21 A C 2.163 179.850 177.584 0.172 0.000 1.176 21 A CA 1.765 53.869 52.037 0.112 0.000 0.631 21 A CB -0.416 18.624 19.000 0.067 0.000 0.814 21 A HN 0.391 nan 8.150 nan 0.000 0.446 22 M N -0.984 118.748 119.600 0.220 0.000 2.200 22 M HA -0.086 4.394 4.480 0.000 0.000 0.265 22 M C 1.931 178.410 176.300 0.297 0.000 1.066 22 M CA 1.026 56.484 55.300 0.263 0.000 1.127 22 M CB -0.278 32.518 32.600 0.327 0.000 1.379 22 M HN 0.303 nan 8.290 nan 0.000 0.420 23 E N 0.817 121.225 120.200 0.347 0.000 2.077 23 E HA -0.133 4.217 4.350 0.000 0.000 0.193 23 E C 2.097 178.812 176.600 0.191 0.000 0.989 23 E CA 1.243 57.835 56.400 0.321 0.000 0.800 23 E CB -0.457 29.493 29.700 0.417 0.000 0.746 23 E HN 0.540 nan 8.360 nan 0.000 0.452 24 L N 0.520 121.862 121.223 0.198 0.000 2.046 24 L HA -0.184 4.156 4.340 0.000 0.000 0.208 24 L C 2.785 179.791 176.870 0.226 0.000 1.077 24 L CA 1.221 56.171 54.840 0.184 0.000 0.747 24 L CB -0.695 41.480 42.059 0.193 0.000 0.896 24 L HN 0.276 nan 8.230 nan 0.000 0.432 25 H N 0.584 119.724 119.070 0.117 0.000 2.319 25 H HA -0.214 4.342 4.556 0.000 0.000 0.299 25 H C 2.119 177.431 175.328 -0.026 0.000 1.092 25 H CA 1.787 57.878 56.048 0.071 0.000 1.302 25 H CB 0.337 30.118 29.762 0.031 0.000 1.373 25 H HN 0.342 nan 8.280 nan 0.000 0.497 26 A N 1.146 123.866 122.820 -0.166 0.000 1.933 26 A HA -0.100 4.220 4.320 0.000 0.000 0.218 26 A C 2.729 179.984 177.584 -0.549 0.000 1.175 26 A CA 1.348 53.062 52.037 -0.539 0.000 0.628 26 A CB -0.761 18.026 19.000 -0.355 0.000 0.814 26 A HN 0.466 nan 8.150 nan 0.000 0.444 27 I N -1.181 119.240 120.570 -0.249 0.000 2.208 27 I HA -0.312 3.858 4.170 0.000 0.000 0.245 27 I C 2.396 178.351 176.117 -0.270 0.000 1.097 27 I CA 1.834 62.995 61.300 -0.232 0.000 1.363 27 I CB -0.453 37.408 38.000 -0.232 0.000 1.051 27 I HN 0.433 nan 8.210 nan 0.000 0.413 28 H N -0.854 118.121 119.070 -0.157 0.000 2.395 28 H HA -0.154 4.402 4.556 0.000 0.000 0.299 28 H C 2.170 177.410 175.328 -0.147 0.000 1.070 28 H CA 1.132 57.116 56.048 -0.107 0.000 1.356 28 H CB 0.031 29.744 29.762 -0.082 0.000 1.401 28 H HN 0.204 nan 8.280 nan 0.000 0.524 29 Q N 0.231 119.905 119.800 -0.209 0.000 2.050 29 Q HA -0.141 4.200 4.340 0.000 0.000 0.202 29 Q C 1.621 177.613 176.000 -0.013 0.000 0.980 29 Q CA 1.688 57.364 55.803 -0.211 0.000 0.840 29 Q CB -0.351 28.105 28.738 -0.471 0.000 0.898 29 Q HN 0.676 nan 8.270 nan 0.000 0.424 30 Y N -1.474 118.756 120.300 -0.117 0.000 2.263 30 Y HA -0.150 4.400 4.550 0.000 0.000 0.292 30 Y C 2.112 177.941 175.900 -0.117 0.000 1.130 30 Y CA 0.221 58.261 58.100 -0.100 0.000 1.179 30 Y CB 0.025 38.441 38.460 -0.075 0.000 0.998 30 Y HN 0.171 nan 8.280 nan 0.000 0.532 31 M N 0.099 119.692 119.600 -0.013 0.000 2.175 31 M HA -0.191 4.289 4.480 0.000 0.000 0.264 31 M C 1.737 177.844 176.300 -0.321 0.000 1.063 31 M CA 1.262 56.431 55.300 -0.219 0.000 1.119 31 M CB -1.332 31.140 32.600 -0.213 0.000 1.377 31 M HN 0.300 nan 8.290 nan 0.000 0.415 32 N N 0.415 119.104 118.700 -0.019 0.000 2.069 32 N HA -0.205 4.535 4.740 0.000 0.000 0.191 32 N C 1.644 177.198 175.510 0.073 0.000 1.031 32 N CA 1.638 54.771 53.050 0.139 0.000 0.852 32 N CB 0.020 38.592 38.487 0.140 0.000 1.018 32 N HN 0.431 nan 8.380 nan 0.000 0.423 33 Q N -1.495 118.325 119.800 0.034 0.000 2.167 33 Q HA -0.204 4.136 4.340 0.000 0.000 0.202 33 Q C 1.784 177.796 176.000 0.019 0.000 0.970 33 Q CA 1.490 57.305 55.803 0.020 0.000 0.855 33 Q CB -0.252 28.471 28.738 -0.024 0.000 0.911 33 Q HN 0.635 nan 8.270 nan 0.000 0.438 34 H N -0.135 118.860 119.070 -0.125 0.000 2.352 34 H HA -0.175 4.381 4.556 0.000 0.000 0.299 34 H C 1.351 176.611 175.328 -0.113 0.000 1.097 34 H CA 1.828 57.784 56.048 -0.153 0.000 1.311 34 H CB -0.230 29.363 29.762 -0.281 0.000 1.377 34 H HN 0.345 nan 8.280 nan 0.000 0.504 35 Y N -0.167 120.078 120.300 -0.092 0.000 2.181 35 Y HA -0.196 4.354 4.550 0.000 0.000 0.288 35 Y C 2.980 178.814 175.900 -0.109 0.000 1.146 35 Y CA 0.844 58.857 58.100 -0.145 0.000 1.164 35 Y CB -0.142 38.311 38.460 -0.011 0.000 0.982 35 Y HN 0.214 nan 8.280 nan 0.000 0.515 36 S N 0.488 116.247 115.700 0.098 0.000 2.356 36 S HA -0.172 4.298 4.470 0.000 0.000 0.223 36 S C 1.982 176.617 174.600 0.058 0.000 1.032 36 S CA 1.258 59.503 58.200 0.074 0.000 1.005 36 S CB -0.575 62.672 63.200 0.079 0.000 0.867 36 S HN 0.316 nan 8.310 nan 0.000 0.449 37 L N 1.217 122.471 121.223 0.053 0.000 2.083 37 L HA -0.127 4.213 4.340 0.000 0.000 0.209 37 L C 2.297 179.194 176.870 0.044 0.000 1.083 37 L CA 1.062 55.974 54.840 0.119 0.000 0.752 37 L CB -0.459 41.694 42.059 0.157 0.000 0.899 37 L HN 0.186 nan 8.230 nan 0.000 0.433 38 D N -0.190 120.164 120.400 -0.076 0.000 2.117 38 D HA -0.207 4.433 4.640 0.000 0.000 0.198 38 D C 1.772 178.041 176.300 -0.051 0.000 0.982 38 D CA 1.197 55.141 54.000 -0.092 0.000 0.828 38 D CB 0.026 40.707 40.800 -0.199 0.000 0.967 38 D HN 0.237 nan 8.370 nan 0.000 0.464 39 D N -0.489 119.894 120.400 -0.029 0.000 2.144 39 D HA -0.105 4.535 4.640 0.000 0.000 0.199 39 D C 2.039 178.309 176.300 -0.050 0.000 0.984 39 D CA 0.900 54.886 54.000 -0.023 0.000 0.834 39 D CB -0.035 40.768 40.800 0.005 0.000 0.955 39 D HN 0.176 nan 8.370 nan 0.000 0.465 40 M N -0.730 118.839 119.600 -0.051 0.000 2.557 40 M HA -0.023 4.457 4.480 0.000 0.000 0.259 40 M C 0.273 176.363 176.300 -0.351 0.000 1.086 40 M CA 0.801 56.014 55.300 -0.144 0.000 1.096 40 M CB 0.149 32.741 32.600 -0.012 0.000 1.424 40 M HN -0.102 nan 8.290 nan 0.000 0.488 41 D N -0.076 120.192 120.400 -0.219 0.000 2.775 41 D HA -0.215 4.425 4.640 0.000 0.000 0.235 41 D C -1.302 174.820 176.300 -0.297 0.000 1.120 41 D CA 0.644 54.513 54.000 -0.219 0.000 0.708 41 D CB -1.496 39.177 40.800 -0.211 0.000 1.084 41 D HN 0.517 nan 8.370 nan 0.000 0.434 42 Y N -0.814 119.493 120.300 0.011 0.000 2.907 42 Y HA 0.451 5.001 4.550 0.000 0.000 0.332 42 Y C 1.934 177.849 175.900 0.025 0.000 1.211 42 Y CA -0.456 57.652 58.100 0.012 0.000 1.387 42 Y CB 0.932 39.412 38.460 0.033 0.000 1.396 42 Y HN 0.170 nan 8.280 nan 0.000 0.519 43 G N 0.888 109.765 108.800 0.129 0.000 2.491 43 G HA2 -0.333 3.627 3.960 0.000 0.000 0.218 43 G HA3 -0.333 3.627 3.960 0.000 0.000 0.218 43 G C 1.423 176.390 174.900 0.111 0.000 1.180 43 G CA 1.162 46.318 45.100 0.094 0.000 0.774 43 G HN 0.605 nan 8.290 nan 0.000 0.562 44 E N -0.147 120.112 120.200 0.100 0.000 2.085 44 E HA -0.092 4.259 4.350 0.000 0.000 0.194 44 E C 2.595 179.281 176.600 0.144 0.000 0.994 44 E CA 0.818 57.273 56.400 0.093 0.000 0.801 44 E CB -0.202 29.531 29.700 0.056 0.000 0.743 44 E HN 0.480 nan 8.360 nan 0.000 0.453 45 L N 0.074 121.403 121.223 0.178 0.000 2.056 45 L HA -0.139 4.201 4.340 0.000 0.000 0.207 45 L C 2.643 179.676 176.870 0.272 0.000 1.078 45 L CA 0.931 55.929 54.840 0.264 0.000 0.749 45 L CB -0.506 41.713 42.059 0.266 0.000 0.901 45 L HN 0.215 nan 8.230 nan 0.000 0.433 46 A N 0.266 123.225 122.820 0.232 0.000 1.883 46 A HA -0.235 4.085 4.320 0.000 0.000 0.217 46 A C 2.543 180.319 177.584 0.319 0.000 1.186 46 A CA 2.025 54.212 52.037 0.250 0.000 0.624 46 A CB -0.817 18.257 19.000 0.124 0.000 0.822 46 A HN 0.409 nan 8.150 nan 0.000 0.444 47 A N -0.015 122.916 122.820 0.186 0.000 1.858 47 A HA -0.207 4.113 4.320 0.000 0.000 0.216 47 A C 1.979 179.568 177.584 0.009 0.000 1.190 47 A CA 1.838 53.931 52.037 0.093 0.000 0.617 47 A CB -0.651 18.386 19.000 0.061 0.000 0.827 47 A HN 0.548 nan 8.150 nan 0.000 0.443 48 N N -1.047 117.660 118.700 0.013 0.000 2.244 48 N HA -0.126 4.614 4.740 0.000 0.000 0.183 48 N C 1.624 177.043 175.510 -0.152 0.000 1.016 48 N CA 1.674 54.646 53.050 -0.131 0.000 0.866 48 N CB -0.382 37.987 38.487 -0.196 0.000 0.980 48 N HN 0.497 nan 8.380 nan 0.000 0.430 49 M N 1.662 121.273 119.600 0.018 0.000 2.117 49 M HA -0.128 4.352 4.480 0.000 0.000 0.262 49 M C 1.923 178.154 176.300 -0.114 0.000 1.065 49 M CA 1.612 56.913 55.300 0.001 0.000 1.114 49 M CB -0.205 32.472 32.600 0.127 0.000 1.361 49 M HN -0.031 nan 8.290 nan 0.000 0.408 50 K N -0.317 119.967 120.400 -0.193 0.000 2.057 50 K HA -0.125 4.195 4.320 0.000 0.000 0.206 50 K C 1.857 178.314 176.600 -0.238 0.000 1.050 50 K CA 1.475 57.537 56.287 -0.374 0.000 0.935 50 K CB -0.310 31.770 32.500 -0.700 0.000 0.715 50 K HN 0.449 nan 8.250 nan 0.000 0.439 51 L N 0.856 121.959 121.223 -0.200 0.000 2.079 51 L HA -0.193 4.147 4.340 0.000 0.000 0.210 51 L C 2.389 179.141 176.870 -0.197 0.000 1.081 51 L CA 1.139 55.873 54.840 -0.176 0.000 0.752 51 L CB -0.347 41.614 42.059 -0.164 0.000 0.896 51 L HN 0.239 nan 8.230 nan 0.000 0.433 52 I N -0.278 120.129 120.570 -0.271 0.000 2.315 52 I HA -0.243 3.927 4.170 0.000 0.000 0.248 52 I C 2.766 178.771 176.117 -0.186 0.000 1.117 52 I CA 0.990 62.063 61.300 -0.379 0.000 1.404 52 I CB -0.395 37.238 38.000 -0.612 0.000 1.071 52 I HN 0.182 nan 8.210 nan 0.000 0.419 53 A N 0.957 123.732 122.820 -0.076 0.000 1.940 53 A HA -0.176 4.144 4.320 0.000 0.000 0.219 53 A C 2.258 179.793 177.584 -0.082 0.000 1.176 53 A CA 1.534 53.569 52.037 -0.004 0.000 0.631 53 A CB -0.787 18.184 19.000 -0.049 0.000 0.814 53 A HN 0.415 nan 8.150 nan 0.000 0.446 54 I N -0.306 120.194 120.570 -0.117 0.000 2.439 54 I HA -0.182 3.988 4.170 0.000 0.000 0.251 54 I C 1.680 177.720 176.117 -0.127 0.000 1.139 54 I CA 1.023 62.256 61.300 -0.112 0.000 1.438 54 I CB -0.383 37.553 38.000 -0.107 0.000 1.085 54 I HN 0.201 nan 8.210 nan 0.000 0.427 55 D N 0.979 121.293 120.400 -0.144 0.000 2.104 55 D HA -0.175 4.466 4.640 0.000 0.000 0.194 55 D C 2.124 178.153 176.300 -0.451 0.000 0.994 55 D CA 1.159 55.023 54.000 -0.227 0.000 0.830 55 D CB -0.212 40.566 40.800 -0.036 0.000 0.959 55 D HN 0.313 nan 8.370 nan 0.000 0.452 56 E N 0.225 120.291 120.200 -0.224 0.000 2.106 56 E HA -0.105 4.245 4.350 0.000 0.000 0.192 56 E C 2.280 178.849 176.600 -0.053 0.000 0.984 56 E CA 0.465 56.806 56.400 -0.098 0.000 0.806 56 E CB -0.367 29.368 29.700 0.058 0.000 0.750 56 E HN 0.441 nan 8.360 nan 0.000 0.458 57 M N 0.374 119.928 119.600 -0.076 0.000 2.080 57 M HA -0.142 4.338 4.480 0.000 0.000 0.260 57 M C 2.530 178.804 176.300 -0.043 0.000 1.068 57 M CA 1.506 56.777 55.300 -0.048 0.000 1.109 57 M CB -0.357 32.206 32.600 -0.062 0.000 1.342 57 M HN -0.021 nan 8.290 nan 0.000 0.405 58 R N -0.070 120.374 120.500 -0.093 0.000 2.092 58 R HA -0.140 4.200 4.340 0.000 0.000 0.231 58 R C 1.789 178.069 176.300 -0.033 0.000 1.119 58 R CA 1.649 57.708 56.100 -0.069 0.000 0.970 58 R CB -0.346 29.905 30.300 -0.081 0.000 0.864 58 R HN 0.558 nan 8.270 nan 0.000 0.440 59 H N -0.377 118.638 119.070 -0.092 0.000 2.321 59 H HA -0.058 4.498 4.556 0.000 0.000 0.300 59 H C 2.179 177.361 175.328 -0.243 0.000 1.087 59 H CA 0.926 56.818 56.048 -0.259 0.000 1.319 59 H CB 0.002 29.706 29.762 -0.097 0.000 1.379 59 H HN 0.394 nan 8.280 nan 0.000 0.501 60 A N 1.216 124.123 122.820 0.145 0.000 1.917 60 A HA -0.302 4.018 4.320 0.000 0.000 0.219 60 A C 2.213 179.862 177.584 0.109 0.000 1.182 60 A CA 2.136 54.289 52.037 0.195 0.000 0.633 60 A CB -0.566 18.519 19.000 0.142 0.000 0.819 60 A HN 0.599 nan 8.150 nan 0.000 0.448 61 E N -0.229 119.989 120.200 0.029 0.000 2.072 61 E HA -0.201 4.149 4.350 0.000 0.000 0.191 61 E C 1.781 178.363 176.600 -0.030 0.000 0.985 61 E CA 1.312 57.715 56.400 0.005 0.000 0.801 61 E CB -0.243 29.450 29.700 -0.011 0.000 0.750 61 E HN 0.788 nan 8.360 nan 0.000 0.452 62 N N -0.586 118.048 118.700 -0.110 0.000 2.188 62 N HA -0.104 4.636 4.740 0.000 0.000 0.184 62 N C 1.605 177.032 175.510 -0.138 0.000 1.018 62 N CA 1.151 54.098 53.050 -0.172 0.000 0.858 62 N CB -0.133 38.178 38.487 -0.292 0.000 0.989 62 N HN 0.156 nan 8.380 nan 0.000 0.426 63 F N 1.183 121.079 119.950 -0.091 0.000 2.113 63 F HA -0.124 4.403 4.527 0.000 0.000 0.297 63 F C 2.622 178.369 175.800 -0.087 0.000 1.103 63 F CA 0.475 58.392 58.000 -0.139 0.000 1.248 63 F CB -0.233 38.687 39.000 -0.133 0.000 0.999 63 F HN 0.065 nan 8.300 nan 0.000 0.475 64 A N 0.329 123.233 122.820 0.139 0.000 1.892 64 A HA -0.254 4.066 4.320 0.000 0.000 0.218 64 A C 1.986 179.591 177.584 0.034 0.000 1.188 64 A CA 2.105 54.183 52.037 0.069 0.000 0.631 64 A CB -0.829 18.205 19.000 0.056 0.000 0.822 64 A HN 0.458 nan 8.150 nan 0.000 0.447 65 E N -1.281 118.930 120.200 0.018 0.000 2.106 65 E HA -0.194 4.156 4.350 0.000 0.000 0.192 65 E C 2.301 178.901 176.600 -0.001 0.000 0.984 65 E CA 1.135 57.535 56.400 0.001 0.000 0.806 65 E CB -0.115 29.577 29.700 -0.014 0.000 0.750 65 E HN 0.462 nan 8.360 nan 0.000 0.458 66 R N 1.411 121.912 120.500 0.001 0.000 2.075 66 R HA -0.062 4.278 4.340 0.000 0.000 0.232 66 R C 1.998 178.299 176.300 0.002 0.000 1.126 66 R CA 1.111 57.209 56.100 -0.003 0.000 0.963 66 R CB -0.584 29.711 30.300 -0.007 0.000 0.858 66 R HN 0.138 nan 8.270 nan 0.000 0.435 67 I N 0.859 121.434 120.570 0.009 0.000 2.194 67 I HA -0.344 3.826 4.170 0.000 0.000 0.246 67 I C 1.993 178.109 176.117 -0.002 0.000 1.093 67 I CA 1.412 62.711 61.300 -0.002 0.000 1.355 67 I CB -0.268 37.731 38.000 -0.001 0.000 1.046 67 I HN 0.091 nan 8.210 nan 0.000 0.413 68 K N 0.755 121.156 120.400 0.002 0.000 2.057 68 K HA -0.164 4.156 4.320 0.000 0.000 0.207 68 K C 1.899 178.498 176.600 -0.002 0.000 1.049 68 K CA 1.390 57.677 56.287 0.000 0.000 0.931 68 K CB -0.444 32.057 32.500 0.002 0.000 0.714 68 K HN 0.449 nan 8.250 nan 0.000 0.440 69 E N 0.449 120.647 120.200 -0.002 0.000 2.204 69 E HA -0.108 4.242 4.350 0.000 0.000 0.195 69 E C 1.584 178.182 176.600 -0.003 0.000 0.990 69 E CA 0.638 57.036 56.400 -0.003 0.000 0.821 69 E CB -0.007 29.691 29.700 -0.004 0.000 0.750 69 E HN 0.202 nan 8.360 nan 0.000 0.477 70 L N -0.913 120.308 121.223 -0.003 0.000 2.592 70 L HA 0.198 4.538 4.340 0.000 0.000 0.227 70 L C 1.293 178.160 176.870 -0.005 0.000 1.127 70 L CA 0.290 55.127 54.840 -0.004 0.000 0.884 70 L CB 0.404 42.460 42.059 -0.005 0.000 1.065 70 L HN 0.266 nan 8.230 nan 0.000 0.457 71 G N -0.220 108.577 108.800 -0.005 0.000 2.157 71 G HA2 -0.205 3.755 3.960 0.000 0.000 0.239 71 G HA3 -0.205 3.755 3.960 0.000 0.000 0.239 71 G C 0.477 175.373 174.900 -0.006 0.000 0.982 71 G CA -0.194 44.904 45.100 -0.005 0.000 0.650 71 G HN 0.494 nan 8.290 nan 0.000 0.527 72 G N -0.700 108.095 108.800 -0.008 0.000 2.535 72 G HA2 0.605 4.565 3.960 0.000 0.000 0.303 72 G HA3 0.605 4.565 3.960 0.000 0.000 0.303 72 G C -0.515 174.381 174.900 -0.007 0.000 1.237 72 G CA 0.043 45.137 45.100 -0.010 0.000 0.986 72 G HN 0.386 nan 8.290 nan 0.000 0.494 73 E N 0.003 120.199 120.200 -0.007 0.000 2.158 73 E HA 0.504 4.854 4.350 0.000 0.000 0.271 73 E C -2.432 174.167 176.600 -0.002 0.000 0.911 73 E CA -2.077 54.321 56.400 -0.003 0.000 0.767 73 E CB 1.691 31.390 29.700 -0.002 0.000 1.120 73 E HN 0.096 nan 8.360 nan 0.000 0.405 74 P HA 0.090 nan 4.420 nan 0.000 0.276 74 P C -0.452 176.857 177.300 0.016 0.000 1.243 74 P CA -0.332 62.776 63.100 0.013 0.000 0.768 74 P CB 0.981 32.698 31.700 0.028 0.000 0.856 75 T N 1.595 116.156 114.554 0.013 0.000 2.855 75 T HA 0.130 4.480 4.350 0.000 0.000 0.322 75 T C 1.090 175.811 174.700 0.035 0.000 1.088 75 T CA 0.755 62.865 62.100 0.017 0.000 1.104 75 T CB -0.041 68.834 68.868 0.011 0.000 0.996 75 T HN 0.585 nan 8.240 nan 0.000 0.549 76 T N 1.002 115.577 114.554 0.036 0.000 3.091 76 T HA 0.325 4.675 4.350 0.000 0.000 0.277 76 T C 0.247 174.978 174.700 0.052 0.000 0.996 76 T CA -0.516 61.612 62.100 0.048 0.000 0.897 76 T CB 0.408 69.299 68.868 0.038 0.000 1.109 76 T HN 0.415 nan 8.240 nan 0.000 0.534 77 Q N 2.493 122.320 119.800 0.045 0.000 2.282 77 Q HA 0.403 4.743 4.340 0.000 0.000 0.260 77 Q C -0.399 175.640 176.000 0.064 0.000 0.964 77 Q CA -0.455 55.373 55.803 0.043 0.000 0.880 77 Q CB 2.300 31.053 28.738 0.025 0.000 1.286 77 Q HN 0.680 nan 8.270 nan 0.000 0.445 78 K N 0.393 120.838 120.400 0.076 0.000 2.154 78 K HA 0.373 4.693 4.320 0.000 0.000 0.264 78 K C -0.127 176.525 176.600 0.088 0.000 1.008 78 K CA -0.671 55.689 56.287 0.121 0.000 0.937 78 K CB 0.833 33.434 32.500 0.169 0.000 1.002 78 K HN 0.192 nan 8.250 nan 0.000 0.469 79 E N 0.776 121.029 120.200 0.089 0.000 2.200 79 E HA 0.373 4.723 4.350 0.000 0.000 0.283 79 E C 0.012 176.530 176.600 -0.136 0.000 1.015 79 E CA 0.788 57.188 56.400 0.001 0.000 0.819 79 E CB 0.732 30.439 29.700 0.010 0.000 1.081 79 E HN 0.832 nan 8.360 nan 0.000 0.397 80 G N 1.887 110.611 108.800 -0.126 0.000 2.795 80 G HA2 0.218 4.178 3.960 0.000 0.000 0.664 80 G HA3 0.218 4.178 3.960 0.000 0.000 0.664 80 G C -0.595 174.268 174.900 -0.061 0.000 1.381 80 G CA -0.381 44.597 45.100 -0.203 0.000 0.853 80 G HN 0.754 nan 8.290 nan 0.000 0.545 81 K N -0.597 119.798 120.400 -0.007 0.000 2.123 81 K HA 0.873 5.193 4.320 0.000 0.000 0.259 81 K C 0.350 177.093 176.600 0.239 0.000 0.960 81 K CA -0.004 56.342 56.287 0.097 0.000 0.872 81 K CB 1.840 34.367 32.500 0.045 0.000 1.079 81 K HN 1.742 nan 8.250 nan 0.000 0.440 82 V N 2.157 122.173 119.914 0.170 0.000 2.583 82 V HA 0.238 4.358 4.120 0.000 0.000 0.287 82 V C 0.068 176.211 176.094 0.082 0.000 1.051 82 V CA -0.724 61.644 62.300 0.113 0.000 1.010 82 V CB 1.444 33.279 31.823 0.020 0.000 0.988 82 V HN 0.577 nan 8.190 nan 0.000 0.478 83 V N 5.227 125.185 119.914 0.074 0.000 2.383 83 V HA 0.440 4.560 4.120 0.000 0.000 0.275 83 V C 0.555 176.672 176.094 0.039 0.000 1.036 83 V CA -0.287 62.044 62.300 0.051 0.000 0.889 83 V CB 1.366 33.218 31.823 0.047 0.000 0.985 83 V HN 1.073 nan 8.190 nan 0.000 0.459 84 T N 0.711 115.288 114.554 0.038 0.000 2.937 84 T HA 0.671 5.021 4.350 0.000 0.000 0.283 84 T C 0.990 175.711 174.700 0.035 0.000 1.012 84 T CA 0.031 62.156 62.100 0.041 0.000 0.997 84 T CB 1.592 70.488 68.868 0.046 0.000 1.136 84 T HN 1.709 nan 8.240 nan 0.000 0.551 85 G N 0.686 109.510 108.800 0.039 0.000 2.168 85 G HA2 -0.244 3.716 3.960 0.000 0.000 0.257 85 G HA3 -0.244 3.716 3.960 0.000 0.000 0.257 85 G C -0.099 174.821 174.900 0.032 0.000 0.997 85 G CA 0.402 45.523 45.100 0.036 0.000 0.708 85 G HN 0.986 nan 8.290 nan 0.000 0.520 86 Q N 0.127 119.943 119.800 0.026 0.000 2.313 86 Q HA 0.577 4.917 4.340 0.000 0.000 0.266 86 Q C 0.850 176.868 176.000 0.030 0.000 0.989 86 Q CA 0.227 56.041 55.803 0.017 0.000 0.890 86 Q CB 1.027 29.761 28.738 -0.006 0.000 1.200 86 Q HN 0.728 nan 8.270 nan 0.000 0.396 87 A N 2.441 125.283 122.820 0.037 0.000 2.346 87 A HA 0.121 4.441 4.320 0.000 0.000 0.252 87 A C 1.212 178.838 177.584 0.069 0.000 1.089 87 A CA -0.568 51.504 52.037 0.058 0.000 0.797 87 A CB 0.373 19.405 19.000 0.054 0.000 1.047 87 A HN 0.712 nan 8.150 nan 0.000 0.494 88 V N 1.706 121.685 119.914 0.108 0.000 2.250 88 V HA -0.213 3.907 4.120 0.000 0.000 0.250 88 V C -0.390 175.824 176.094 0.199 0.000 1.060 88 V CA 2.890 65.292 62.300 0.170 0.000 1.030 88 V CB -1.703 30.205 31.823 0.142 0.000 0.643 88 V HN 0.828 nan 8.190 nan 0.000 0.445 89 P HA -0.106 nan 4.420 nan 0.000 0.216 89 P C 1.806 179.156 177.300 0.083 0.000 1.150 89 P CA 1.269 64.431 63.100 0.103 0.000 0.837 89 P CB -0.068 31.664 31.700 0.052 0.000 0.786 90 V N -0.801 119.141 119.914 0.046 0.000 2.548 90 V HA -0.178 3.942 4.120 0.000 0.000 0.249 90 V C 2.293 178.358 176.094 -0.049 0.000 1.055 90 V CA 1.257 63.561 62.300 0.006 0.000 1.065 90 V CB -0.973 30.852 31.823 0.004 0.000 0.681 90 V HN 0.068 nan 8.190 nan 0.000 0.462 91 I N -0.756 119.758 120.570 -0.093 0.000 2.127 91 I HA -0.305 3.865 4.170 0.000 0.000 0.241 91 I C 2.409 178.223 176.117 -0.503 0.000 1.075 91 I CA 2.170 63.281 61.300 -0.316 0.000 1.334 91 I CB -0.396 37.334 38.000 -0.449 0.000 1.040 91 I HN 0.285 nan 8.210 nan 0.000 0.405 92 Y N 0.437 120.681 120.300 -0.092 0.000 2.314 92 Y HA -0.195 4.355 4.550 0.000 0.000 0.293 92 Y C 2.636 178.468 175.900 -0.114 0.000 1.129 92 Y CA 1.338 59.367 58.100 -0.119 0.000 1.201 92 Y CB -0.296 38.127 38.460 -0.061 0.000 0.999 92 Y HN 0.245 nan 8.280 nan 0.000 0.541 93 E N -0.110 120.107 120.200 0.028 0.000 2.072 93 E HA -0.169 4.181 4.350 0.000 0.000 0.191 93 E C 1.989 178.567 176.600 -0.036 0.000 0.985 93 E CA 1.549 57.950 56.400 0.002 0.000 0.801 93 E CB -0.171 29.533 29.700 0.007 0.000 0.750 93 E HN 0.280 nan 8.360 nan 0.000 0.452 94 S N 0.847 116.505 115.700 -0.071 0.000 2.383 94 S HA -0.116 4.355 4.470 0.000 0.000 0.227 94 S C 1.363 175.906 174.600 -0.095 0.000 1.026 94 S CA 1.249 59.410 58.200 -0.064 0.000 0.981 94 S CB -0.216 62.950 63.200 -0.057 0.000 0.818 94 S HN 0.354 nan 8.310 nan 0.000 0.472 95 D N 1.728 121.974 120.400 -0.256 0.000 2.144 95 D HA 0.068 4.708 4.640 0.000 0.000 0.200 95 D C 2.096 178.273 176.300 -0.205 0.000 0.978 95 D CA 1.066 54.810 54.000 -0.426 0.000 0.833 95 D CB -0.450 39.537 40.800 -1.354 0.000 0.961 95 D HN 0.361 nan 8.370 nan 0.000 0.470 96 A N 1.175 123.942 122.820 -0.088 0.000 1.902 96 A HA -0.189 4.131 4.320 0.000 0.000 0.217 96 A C 1.783 179.412 177.584 0.074 0.000 1.181 96 A CA 1.637 53.737 52.037 0.106 0.000 0.623 96 A CB -0.382 18.682 19.000 0.107 0.000 0.818 96 A HN 0.034 nan 8.150 nan 0.000 0.443 97 D N -0.774 119.642 120.400 0.027 0.000 2.097 97 D HA -0.189 4.451 4.640 0.000 0.000 0.195 97 D C 2.052 178.375 176.300 0.038 0.000 0.989 97 D CA 1.656 55.671 54.000 0.024 0.000 0.827 97 D CB -0.443 40.362 40.800 0.008 0.000 0.966 97 D HN 0.682 nan 8.370 nan 0.000 0.456 98 Q N 0.203 120.036 119.800 0.056 0.000 2.084 98 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 98 Q C 1.897 177.963 176.000 0.109 0.000 0.978 98 Q CA 1.119 56.974 55.803 0.086 0.000 0.844 98 Q CB 0.236 29.056 28.738 0.137 0.000 0.898 98 Q HN 0.138 nan 8.270 nan 0.000 0.426 99 E N 0.601 120.908 120.200 0.178 0.000 2.077 99 E HA -0.211 4.139 4.350 0.000 0.000 0.193 99 E C 1.597 178.248 176.600 0.085 0.000 0.989 99 E CA 1.527 58.046 56.400 0.199 0.000 0.800 99 E CB -0.294 29.601 29.700 0.325 0.000 0.746 99 E HN 0.494 nan 8.360 nan 0.000 0.452 100 D N 0.396 120.837 120.400 0.070 0.000 2.104 100 D HA -0.139 4.501 4.640 0.000 0.000 0.194 100 D C 1.887 178.175 176.300 -0.020 0.000 0.994 100 D CA 1.830 55.844 54.000 0.024 0.000 0.830 100 D CB -0.007 40.808 40.800 0.025 0.000 0.959 100 D HN 0.137 nan 8.370 nan 0.000 0.452 101 A N -0.699 122.108 122.820 -0.022 0.000 1.972 101 A HA -0.131 4.189 4.320 0.000 0.000 0.219 101 A C 2.349 179.860 177.584 -0.121 0.000 1.169 101 A CA 1.998 54.000 52.037 -0.059 0.000 0.635 101 A CB -0.934 18.042 19.000 -0.041 0.000 0.810 101 A HN 0.313 nan 8.150 nan 0.000 0.446 102 T N 0.326 114.795 114.554 -0.141 0.000 2.708 102 T HA -0.094 4.256 4.350 0.000 0.000 0.266 102 T C 1.774 176.208 174.700 -0.443 0.000 1.037 102 T CA 1.583 63.472 62.100 -0.351 0.000 1.146 102 T CB -0.397 68.287 68.868 -0.306 0.000 0.865 102 T HN 0.436 nan 8.240 nan 0.000 0.435 103 I N 0.914 121.359 120.570 -0.209 0.000 2.226 103 I HA -0.141 4.029 4.170 0.000 0.000 0.245 103 I C 2.734 178.793 176.117 -0.096 0.000 1.100 103 I CA 1.086 62.324 61.300 -0.104 0.000 1.374 103 I CB -0.310 37.675 38.000 -0.025 0.000 1.057 103 I HN 0.149 nan 8.210 nan 0.000 0.413 104 E N 0.925 121.055 120.200 -0.115 0.000 2.058 104 E HA -0.232 4.118 4.350 0.000 0.000 0.194 104 E C 2.369 178.847 176.600 -0.204 0.000 0.997 104 E CA 1.660 57.986 56.400 -0.123 0.000 0.801 104 E CB -0.325 29.313 29.700 -0.103 0.000 0.746 104 E HN 0.530 nan 8.360 nan 0.000 0.450 105 A N 0.665 123.315 122.820 -0.283 0.000 1.898 105 A HA -0.163 4.157 4.320 0.000 0.000 0.216 105 A C 2.017 179.151 177.584 -0.750 0.000 1.181 105 A CA 1.056 52.771 52.037 -0.538 0.000 0.620 105 A CB -0.708 18.006 19.000 -0.475 0.000 0.819 105 A HN 0.192 nan 8.150 nan 0.000 0.442 106 Y N 0.865 120.864 120.300 -0.502 0.000 2.274 106 Y HA -0.096 4.454 4.550 0.000 0.000 0.290 106 Y C 2.942 178.643 175.900 -0.332 0.000 1.145 106 Y CA 0.597 58.508 58.100 -0.316 0.000 1.203 106 Y CB -1.054 37.476 38.460 0.117 0.000 0.984 106 Y HN 0.284 nan 8.280 nan 0.000 0.533 107 S N -0.431 115.224 115.700 -0.076 0.000 2.382 107 S HA -0.177 4.294 4.470 0.000 0.000 0.228 107 S C 1.970 176.488 174.600 -0.137 0.000 1.027 107 S CA 1.027 59.181 58.200 -0.077 0.000 0.991 107 S CB -0.109 63.059 63.200 -0.054 0.000 0.823 107 S HN 0.462 nan 8.310 nan 0.000 0.469 108 Q N 0.124 119.789 119.800 -0.225 0.000 2.137 108 Q HA 0.113 4.453 4.340 0.000 0.000 0.198 108 Q C 1.863 177.790 176.000 -0.122 0.000 0.960 108 Q CA 0.933 56.627 55.803 -0.182 0.000 0.847 108 Q CB -0.406 28.203 28.738 -0.215 0.000 0.915 108 Q HN 0.633 nan 8.270 nan 0.000 0.448 109 F N 0.634 120.394 119.950 -0.316 0.000 2.134 109 F HA -0.221 4.306 4.527 0.000 0.000 0.299 109 F C 2.415 177.852 175.800 -0.605 0.000 1.097 109 F CA 0.199 57.864 58.000 -0.559 0.000 1.264 109 F CB -0.217 38.158 39.000 -1.042 0.000 1.001 109 F HN 0.082 nan 8.300 nan 0.000 0.479 110 L N 0.722 121.710 121.223 -0.392 0.000 2.012 110 L HA -0.293 4.047 4.340 0.000 0.000 0.210 110 L C 2.521 179.367 176.870 -0.040 0.000 1.073 110 L CA 1.696 56.445 54.840 -0.152 0.000 0.748 110 L CB -0.379 41.658 42.059 -0.035 0.000 0.891 110 L HN 0.057 nan 8.230 nan 0.000 0.431 111 K N -0.957 119.415 120.400 -0.046 0.000 2.063 111 K HA -0.184 4.136 4.320 0.000 0.000 0.208 111 K C 1.886 178.485 176.600 -0.003 0.000 1.048 111 K CA 1.813 58.090 56.287 -0.016 0.000 0.928 111 K CB -0.072 32.414 32.500 -0.023 0.000 0.713 111 K HN 0.245 nan 8.250 nan 0.000 0.442 112 V N 0.709 120.621 119.914 -0.004 0.000 2.287 112 V HA -0.365 3.755 4.120 0.000 0.000 0.248 112 V C 2.425 178.529 176.094 0.016 0.000 1.053 112 V CA 1.828 64.133 62.300 0.009 0.000 1.027 112 V CB -0.533 31.299 31.823 0.015 0.000 0.646 112 V HN 0.512 nan 8.190 nan 0.000 0.447 113 C N -0.134 119.183 119.300 0.029 0.000 2.413 113 C HA -0.173 4.287 4.460 0.000 0.000 0.276 113 C C 2.730 177.749 174.990 0.049 0.000 1.248 113 C CA 1.082 60.138 59.018 0.063 0.000 1.742 113 C CB -1.066 26.756 27.740 0.136 0.000 2.017 113 C HN 0.568 nan 8.230 nan 0.000 0.481 114 K N 0.826 121.250 120.400 0.040 0.000 2.026 114 K HA -0.160 4.160 4.320 0.000 0.000 0.208 114 K C 1.889 178.502 176.600 0.022 0.000 1.048 114 K CA 1.459 57.765 56.287 0.031 0.000 0.929 114 K CB -0.274 32.242 32.500 0.027 0.000 0.713 114 K HN 0.556 nan 8.250 nan 0.000 0.439 115 E N 0.701 120.911 120.200 0.016 0.000 2.118 115 E HA -0.175 4.175 4.350 0.000 0.000 0.195 115 E C 1.813 178.421 176.600 0.012 0.000 0.992 115 E CA 0.953 57.360 56.400 0.012 0.000 0.804 115 E CB 0.130 29.835 29.700 0.009 0.000 0.741 115 E HN 0.195 nan 8.360 nan 0.000 0.458 116 Q N -0.730 119.079 119.800 0.015 0.000 2.444 116 Q HA 0.066 4.406 4.340 0.000 0.000 0.206 116 Q C 0.944 176.954 176.000 0.017 0.000 0.948 116 Q CA 0.763 56.575 55.803 0.014 0.000 0.946 116 Q CB 0.737 29.484 28.738 0.014 0.000 1.027 116 Q HN 0.401 nan 8.270 nan 0.000 0.513 117 G N 2.065 110.877 108.800 0.019 0.000 2.198 117 G HA2 -0.248 3.712 3.960 0.000 0.000 0.260 117 G HA3 -0.248 3.712 3.960 0.000 0.000 0.260 117 G C -0.356 174.558 174.900 0.024 0.000 1.025 117 G CA 0.443 45.555 45.100 0.020 0.000 0.769 117 G HN 0.330 nan 8.290 nan 0.000 0.507 118 D N 0.402 120.822 120.400 0.033 0.000 2.485 118 D HA 0.401 5.041 4.640 0.000 0.000 0.229 118 D C 1.679 178.008 176.300 0.048 0.000 1.101 118 D CA -0.918 53.105 54.000 0.038 0.000 0.906 118 D CB 0.030 40.855 40.800 0.043 0.000 1.019 118 D HN -0.009 nan 8.370 nan 0.000 0.516 119 I N 2.939 123.532 120.570 0.038 0.000 2.315 119 I HA -0.172 3.998 4.170 0.000 0.000 0.248 119 I C 2.325 178.467 176.117 0.042 0.000 1.117 119 I CA 0.554 61.878 61.300 0.040 0.000 1.404 119 I CB -0.721 37.295 38.000 0.028 0.000 1.071 119 I HN 0.272 nan 8.210 nan 0.000 0.419 120 V N 0.759 120.692 119.914 0.032 0.000 2.358 120 V HA -0.241 3.879 4.120 0.000 0.000 0.246 120 V C 2.514 178.626 176.094 0.029 0.000 1.047 120 V CA 2.231 64.544 62.300 0.022 0.000 1.035 120 V CB -1.057 30.772 31.823 0.011 0.000 0.658 120 V HN 0.408 nan 8.190 nan 0.000 0.452 121 T N 0.269 114.852 114.554 0.049 0.000 2.857 121 T HA -0.057 4.293 4.350 0.000 0.000 0.266 121 T C 2.085 176.888 174.700 0.172 0.000 1.048 121 T CA 1.332 63.476 62.100 0.073 0.000 1.139 121 T CB -0.375 68.553 68.868 0.100 0.000 0.874 121 T HN 0.541 nan 8.240 nan 0.000 0.455 122 A N 2.082 125.005 122.820 0.172 0.000 1.883 122 A HA -0.158 4.162 4.320 0.000 0.000 0.217 122 A C 2.274 179.962 177.584 0.174 0.000 1.186 122 A CA 2.000 54.161 52.037 0.206 0.000 0.624 122 A CB -0.556 18.518 19.000 0.123 0.000 0.822 122 A HN 0.309 nan 8.150 nan 0.000 0.444 123 R N -0.413 120.146 120.500 0.097 0.000 2.096 123 R HA -0.099 4.241 4.340 0.000 0.000 0.235 123 R C 1.870 178.194 176.300 0.040 0.000 1.127 123 R CA 1.651 57.788 56.100 0.061 0.000 0.968 123 R CB -0.959 29.360 30.300 0.032 0.000 0.861 123 R HN 0.449 nan 8.270 nan 0.000 0.440 124 L N -0.303 120.923 121.223 0.006 0.000 2.012 124 L HA -0.064 4.276 4.340 0.000 0.000 0.210 124 L C 1.929 178.747 176.870 -0.088 0.000 1.073 124 L CA 1.852 56.635 54.840 -0.095 0.000 0.748 124 L CB -0.767 41.185 42.059 -0.178 0.000 0.891 124 L HN 0.232 nan 8.230 nan 0.000 0.431 125 F N 0.164 120.152 119.950 0.062 0.000 2.134 125 F HA -0.224 4.303 4.527 0.000 0.000 0.299 125 F C 2.618 178.456 175.800 0.063 0.000 1.097 125 F CA 1.727 59.777 58.000 0.084 0.000 1.264 125 F CB -0.291 38.765 39.000 0.093 0.000 1.001 125 F HN 0.289 nan 8.300 nan 0.000 0.479 126 E N 0.485 120.821 120.200 0.227 0.000 2.058 126 E HA -0.251 4.099 4.350 0.000 0.000 0.194 126 E C 2.378 179.029 176.600 0.085 0.000 0.997 126 E CA 1.385 57.869 56.400 0.140 0.000 0.801 126 E CB -0.071 29.687 29.700 0.097 0.000 0.746 126 E HN 0.322 nan 8.360 nan 0.000 0.450 127 R N -0.029 120.493 120.500 0.038 0.000 2.081 127 R HA -0.103 4.237 4.340 0.000 0.000 0.235 127 R C 2.522 178.804 176.300 -0.029 0.000 1.131 127 R CA 1.531 57.629 56.100 -0.004 0.000 0.960 127 R CB -0.281 29.998 30.300 -0.035 0.000 0.856 127 R HN 0.339 nan 8.270 nan 0.000 0.436 128 I N 0.418 120.944 120.570 -0.073 0.000 2.439 128 I HA -0.230 3.940 4.170 0.000 0.000 0.251 128 I C 2.118 178.233 176.117 -0.004 0.000 1.139 128 I CA 1.020 62.200 61.300 -0.200 0.000 1.438 128 I CB -0.087 37.655 38.000 -0.430 0.000 1.085 128 I HN 0.131 nan 8.210 nan 0.000 0.427 129 I N 0.689 121.346 120.570 0.145 0.000 2.286 129 I HA -0.270 3.900 4.170 0.000 0.000 0.248 129 I C 2.352 178.509 176.117 0.066 0.000 1.115 129 I CA 1.373 62.776 61.300 0.171 0.000 1.392 129 I CB -0.309 37.810 38.000 0.198 0.000 1.065 129 I HN 0.258 nan 8.210 nan 0.000 0.418 130 E N 0.601 120.824 120.200 0.037 0.000 2.150 130 E HA -0.221 4.129 4.350 0.000 0.000 0.193 130 E C 1.860 178.443 176.600 -0.029 0.000 0.985 130 E CA 1.053 57.459 56.400 0.010 0.000 0.814 130 E CB -0.155 29.551 29.700 0.011 0.000 0.752 130 E HN 0.615 nan 8.360 nan 0.000 0.466 131 E N 0.741 120.912 120.200 -0.049 0.000 2.216 131 E HA -0.113 4.237 4.350 0.000 0.000 0.192 131 E C 1.917 178.300 176.600 -0.362 0.000 0.988 131 E CA 0.453 56.770 56.400 -0.138 0.000 0.834 131 E CB 0.136 29.838 29.700 0.004 0.000 0.772 131 E HN 0.207 nan 8.360 nan 0.000 0.479 132 E N 0.874 120.980 120.200 -0.156 0.000 2.152 132 E HA -0.200 4.151 4.350 0.000 0.000 0.192 132 E C 2.021 178.606 176.600 -0.023 0.000 0.983 132 E CA 0.792 57.143 56.400 -0.083 0.000 0.818 132 E CB -0.087 29.660 29.700 0.079 0.000 0.758 132 E HN 0.162 nan 8.360 nan 0.000 0.467 133 Q N 1.333 121.123 119.800 -0.016 0.000 2.124 133 Q HA -0.081 4.259 4.340 0.000 0.000 0.202 133 Q C 1.984 177.994 176.000 0.018 0.000 0.977 133 Q CA 1.928 57.741 55.803 0.016 0.000 0.850 133 Q CB -0.392 28.354 28.738 0.014 0.000 0.901 133 Q HN 0.210 nan 8.270 nan 0.000 0.429 134 A N -0.463 122.339 122.820 -0.030 0.000 1.902 134 A HA -0.218 4.102 4.320 0.000 0.000 0.217 134 A C 1.826 179.453 177.584 0.071 0.000 1.181 134 A CA 1.712 53.748 52.037 -0.001 0.000 0.623 134 A CB -0.995 17.983 19.000 -0.037 0.000 0.818 134 A HN 0.709 nan 8.150 nan 0.000 0.443 135 H N -1.420 117.654 119.070 0.006 0.000 2.321 135 H HA -0.115 4.441 4.556 0.000 0.000 0.300 135 H C 2.101 177.408 175.328 -0.035 0.000 1.087 135 H CA 1.110 57.106 56.048 -0.086 0.000 1.319 135 H CB -0.116 29.660 29.762 0.024 0.000 1.379 135 H HN 0.419 nan 8.280 nan 0.000 0.501 136 L N 0.749 122.107 121.223 0.226 0.000 1.989 136 L HA -0.192 4.148 4.340 0.000 0.000 0.211 136 L C 2.209 179.170 176.870 0.153 0.000 1.071 136 L CA 1.924 56.898 54.840 0.225 0.000 0.749 136 L CB -0.852 41.299 42.059 0.152 0.000 0.890 136 L HN 0.142 nan 8.230 nan 0.000 0.431 137 T N -1.396 113.218 114.554 0.099 0.000 2.720 137 T HA -0.257 4.093 4.350 0.000 0.000 0.268 137 T C 1.628 176.360 174.700 0.054 0.000 1.037 137 T CA 1.846 63.984 62.100 0.062 0.000 1.144 137 T CB -0.571 68.329 68.868 0.053 0.000 0.864 137 T HN 0.564 nan 8.240 nan 0.000 0.444 138 Y N 0.712 120.973 120.300 -0.064 0.000 2.114 138 Y HA -0.208 4.342 4.550 0.000 0.000 0.284 138 Y C 2.047 177.918 175.900 -0.048 0.000 1.143 138 Y CA 1.121 59.155 58.100 -0.111 0.000 1.135 138 Y CB -0.683 37.641 38.460 -0.227 0.000 0.980 138 Y HN 0.334 nan 8.280 nan 0.000 0.499 139 Y N 0.536 120.840 120.300 0.007 0.000 2.224 139 Y HA -0.228 4.322 4.550 0.000 0.000 0.289 139 Y C 2.491 178.338 175.900 -0.089 0.000 1.146 139 Y CA 1.290 59.379 58.100 -0.019 0.000 1.182 139 Y CB -0.240 38.289 38.460 0.115 0.000 0.983 139 Y HN 0.223 nan 8.280 nan 0.000 0.524 140 E N 0.094 120.341 120.200 0.079 0.000 2.085 140 E HA -0.206 4.144 4.350 0.000 0.000 0.194 140 E C 1.782 178.276 176.600 -0.176 0.000 0.994 140 E CA 1.134 57.519 56.400 -0.025 0.000 0.801 140 E CB -0.160 29.532 29.700 -0.013 0.000 0.743 140 E HN 0.471 nan 8.360 nan 0.000 0.453 141 N N 0.716 119.269 118.700 -0.245 0.000 2.106 141 N HA -0.118 4.622 4.740 0.000 0.000 0.188 141 N C 1.814 176.934 175.510 -0.650 0.000 1.029 141 N CA 0.872 53.665 53.050 -0.428 0.000 0.848 141 N CB -0.170 38.156 38.487 -0.268 0.000 1.007 141 N HN 0.119 nan 8.380 nan 0.000 0.423 142 I N 0.776 121.025 120.570 -0.536 0.000 2.179 142 I HA -0.129 4.041 4.170 0.000 0.000 0.242 142 I C 2.416 178.217 176.117 -0.526 0.000 1.088 142 I CA 1.129 62.087 61.300 -0.570 0.000 1.357 142 I CB -1.860 35.617 38.000 -0.871 0.000 1.051 142 I HN 0.098 nan 8.210 nan 0.000 0.409 143 G N -0.028 108.570 108.800 -0.336 0.000 2.446 143 G HA2 -0.297 3.663 3.960 0.000 0.000 0.217 143 G HA3 -0.297 3.663 3.960 0.000 0.000 0.217 143 G C 1.898 176.650 174.900 -0.246 0.000 1.168 143 G CA 1.238 46.230 45.100 -0.181 0.000 0.771 143 G HN 0.411 nan 8.290 nan 0.000 0.551 144 S N -0.293 115.206 115.700 -0.335 0.000 2.370 144 S HA -0.147 4.323 4.470 0.000 0.000 0.226 144 S C 2.223 176.620 174.600 -0.339 0.000 1.033 144 S CA 1.467 59.470 58.200 -0.328 0.000 1.011 144 S CB -0.371 62.596 63.200 -0.388 0.000 0.852 144 S HN 0.576 nan 8.310 nan 0.000 0.457 145 H N 0.313 119.133 119.070 -0.416 0.000 2.428 145 H HA 0.140 4.696 4.556 0.000 0.000 0.296 145 H C 2.092 177.067 175.328 -0.588 0.000 1.062 145 H CA 1.015 56.684 56.048 -0.632 0.000 1.350 145 H CB -0.440 28.610 29.762 -1.188 0.000 1.403 145 H HN 0.423 nan 8.280 nan 0.000 0.533 146 I N 0.993 121.346 120.570 -0.362 0.000 2.286 146 I HA -0.201 3.969 4.170 0.000 0.000 0.245 146 I C 2.843 178.897 176.117 -0.106 0.000 1.104 146 I CA 1.434 62.626 61.300 -0.180 0.000 1.397 146 I CB -0.216 37.709 38.000 -0.126 0.000 1.072 146 I HN 0.226 nan 8.210 nan 0.000 0.417 147 K N 0.699 121.032 120.400 -0.112 0.000 2.009 147 K HA -0.181 4.139 4.320 0.000 0.000 0.210 147 K C 1.750 178.314 176.600 -0.060 0.000 1.049 147 K CA 2.098 58.343 56.287 -0.071 0.000 0.929 147 K CB -1.204 31.252 32.500 -0.074 0.000 0.714 147 K HN 0.377 nan 8.250 nan 0.000 0.440 148 N N -0.235 118.419 118.700 -0.077 0.000 2.376 148 N HA 0.082 4.822 4.740 0.000 0.000 0.177 148 N C 1.546 177.032 175.510 -0.041 0.000 1.024 148 N CA 1.377 54.397 53.050 -0.052 0.000 0.893 148 N CB 0.339 38.798 38.487 -0.046 0.000 0.980 148 N HN 0.450 nan 8.380 nan 0.000 0.439 149 L N -1.114 120.076 121.223 -0.055 0.000 2.840 149 L HA 0.311 4.651 4.340 0.000 0.000 0.249 149 L C 1.448 178.329 176.870 0.019 0.000 1.119 149 L CA 0.055 54.883 54.840 -0.019 0.000 0.930 149 L CB -0.067 41.976 42.059 -0.027 0.000 1.295 149 L HN -0.010 nan 8.230 nan 0.000 0.534 150 G N 1.551 110.360 108.800 0.015 0.000 2.629 150 G HA2 -0.449 3.511 3.960 0.000 0.000 0.335 150 G HA3 -0.449 3.511 3.960 0.000 0.000 0.335 150 G C 0.518 175.473 174.900 0.091 0.000 1.347 150 G CA 0.921 46.050 45.100 0.048 0.000 0.979 150 G HN 0.306 nan 8.290 nan 0.000 0.534 151 D N -0.172 120.267 120.400 0.066 0.000 2.248 151 D HA -0.189 4.451 4.640 0.000 0.000 0.191 151 D C 2.739 179.078 176.300 0.064 0.000 1.013 151 D CA 2.805 56.844 54.000 0.064 0.000 0.883 151 D CB -0.785 40.046 40.800 0.052 0.000 0.915 151 D HN 0.601 nan 8.370 nan 0.000 0.448 152 T N -1.302 113.291 114.554 0.066 0.000 2.833 152 T HA -0.205 4.145 4.350 0.000 0.000 0.269 152 T C 1.790 176.529 174.700 0.065 0.000 1.054 152 T CA 1.219 63.351 62.100 0.054 0.000 1.135 152 T CB -0.486 68.409 68.868 0.045 0.000 0.869 152 T HN 0.306 nan 8.240 nan 0.000 0.466 153 Y N 1.481 121.755 120.300 -0.045 0.000 2.243 153 Y HA 0.218 4.768 4.550 0.000 0.000 0.293 153 Y C 1.974 177.831 175.900 -0.071 0.000 1.124 153 Y CA 0.645 58.703 58.100 -0.072 0.000 1.159 153 Y CB -0.365 38.042 38.460 -0.088 0.000 1.008 153 Y HN 0.062 nan 8.280 nan 0.000 0.527 154 L N -0.143 121.042 121.223 -0.063 0.000 2.093 154 L HA -0.146 4.194 4.340 0.000 0.000 0.208 154 L C 2.689 179.556 176.870 -0.005 0.000 1.085 154 L CA 1.054 55.788 54.840 -0.177 0.000 0.755 154 L CB -0.790 41.195 42.059 -0.124 0.000 0.904 154 L HN 0.347 nan 8.230 nan 0.000 0.435 155 A N 0.113 122.950 122.820 0.027 0.000 2.019 155 A HA -0.238 4.082 4.320 0.000 0.000 0.219 155 A C 2.372 179.957 177.584 0.002 0.000 1.164 155 A CA 1.790 53.856 52.037 0.048 0.000 0.644 155 A CB -0.397 18.623 19.000 0.033 0.000 0.805 155 A HN 0.401 nan 8.150 nan 0.000 0.449 156 K N -0.375 119.981 120.400 -0.073 0.000 2.228 156 K HA -0.025 4.295 4.320 0.000 0.000 0.202 156 K C 1.305 177.837 176.600 -0.113 0.000 1.051 156 K CA 1.108 57.332 56.287 -0.104 0.000 0.960 156 K CB -0.113 32.297 32.500 -0.150 0.000 0.743 156 K HN 0.358 nan 8.250 nan 0.000 0.458 157 I N 1.869 122.353 120.570 -0.144 0.000 2.716 157 I HA 0.047 4.217 4.170 0.000 0.000 0.259 157 I C 0.985 177.188 176.117 0.143 0.000 1.172 157 I CA 0.198 61.465 61.300 -0.055 0.000 1.478 157 I CB -1.332 36.565 38.000 -0.170 0.000 1.104 157 I HN 0.053 nan 8.210 nan 0.000 0.439 158 A N 1.249 124.186 122.820 0.196 0.000 2.561 158 A HA 0.345 4.665 4.320 0.000 0.000 0.251 158 A C 1.558 179.150 177.584 0.014 0.000 1.062 158 A CA 0.938 53.033 52.037 0.097 0.000 0.761 158 A CB -0.712 18.330 19.000 0.070 0.000 0.986 158 A HN 0.811 nan 8.150 nan 0.000 0.510 159 G N 2.358 111.142 108.800 -0.026 0.000 2.159 159 G HA2 -0.198 3.762 3.960 0.000 0.000 0.256 159 G HA3 -0.198 3.762 3.960 0.000 0.000 0.256 159 G C 0.479 175.377 174.900 -0.003 0.000 0.977 159 G CA 0.964 46.051 45.100 -0.022 0.000 0.652 159 G HN 1.945 nan 8.290 nan 0.000 0.531 160 T N -0.625 113.937 114.554 0.014 0.000 2.828 160 T HA 0.582 4.932 4.350 0.000 0.000 0.290 160 T C -2.001 172.711 174.700 0.020 0.000 1.019 160 T CA -1.235 60.875 62.100 0.016 0.000 1.031 160 T CB 1.553 70.433 68.868 0.020 0.000 1.001 160 T HN 0.081 nan 8.240 nan 0.000 0.531 161 P HA 0.170 nan 4.420 nan 0.000 0.266 161 P C 0.389 177.712 177.300 0.038 0.000 1.195 161 P CA -0.327 62.787 63.100 0.023 0.000 0.768 161 P CB 0.492 32.202 31.700 0.018 0.000 0.838 162 S N -0.577 115.151 115.700 0.046 0.000 2.629 162 S HA 0.127 4.597 4.470 0.000 0.000 0.236 162 S C 0.682 175.325 174.600 0.071 0.000 1.010 162 S CA -0.354 57.888 58.200 0.071 0.000 0.981 162 S CB -0.318 62.933 63.200 0.084 0.000 0.919 162 S HN 0.394 nan 8.310 nan 0.000 0.514 163 S N 2.539 118.267 115.700 0.046 0.000 2.533 163 S HA 0.233 4.703 4.470 0.000 0.000 0.282 163 S C 1.095 175.707 174.600 0.020 0.000 1.304 163 S CA 0.370 58.590 58.200 0.034 0.000 1.063 163 S CB 0.487 63.701 63.200 0.022 0.000 0.881 163 S HN 0.577 nan 8.310 nan 0.000 0.493 164 T N 1.883 116.443 114.554 0.009 0.000 3.145 164 T HA 0.581 4.931 4.350 0.000 0.000 0.255 164 T C 1.019 175.709 174.700 -0.017 0.000 1.039 164 T CA 0.168 62.259 62.100 -0.015 0.000 0.928 164 T CB -0.436 68.407 68.868 -0.042 0.000 1.029 164 T HN 1.362 nan 8.240 nan 0.000 0.554 165 G N 0.713 109.510 108.800 -0.006 0.000 2.295 165 G HA2 0.058 4.018 3.960 0.000 0.000 0.195 165 G HA3 0.058 4.018 3.960 0.000 0.000 0.195 165 G C -0.473 174.425 174.900 -0.003 0.000 1.269 165 G CA -0.431 44.665 45.100 -0.007 0.000 1.170 165 G HN 0.402 nan 8.290 nan 0.000 0.511 166 T N 0.844 115.395 114.554 -0.006 0.000 2.910 166 T HA 0.625 4.975 4.350 0.000 0.000 0.293 166 T C 1.039 175.738 174.700 -0.002 0.000 1.015 166 T CA 1.077 63.175 62.100 -0.003 0.000 1.094 166 T CB 0.401 69.266 68.868 -0.005 0.000 0.968 166 T HN 1.877 nan 8.240 nan 0.000 0.521 167 A N 3.562 126.383 122.820 0.002 0.000 2.531 167 A HA 0.376 4.696 4.320 0.000 0.000 0.236 167 A C 0.888 178.473 177.584 0.002 0.000 1.062 167 A CA -0.093 51.946 52.037 0.005 0.000 0.760 167 A CB -0.292 18.713 19.000 0.008 0.000 0.995 167 A HN 1.235 nan 8.150 nan 0.000 0.501 168 S N 2.479 118.181 115.700 0.004 0.000 3.225 168 S HA -0.055 4.415 4.470 0.000 0.000 0.378 168 S C 0.170 174.775 174.600 0.008 0.000 1.190 168 S CA 0.247 58.450 58.200 0.005 0.000 1.104 168 S CB -0.227 62.979 63.200 0.010 0.000 0.795 168 S HN 0.686 nan 8.310 nan 0.000 0.517 169 K N 2.879 123.281 120.400 0.005 0.000 2.430 169 K HA 0.247 4.567 4.320 0.000 0.000 0.280 169 K C 0.754 177.368 176.600 0.023 0.000 1.063 169 K CA 0.386 56.677 56.287 0.007 0.000 1.071 169 K CB -0.177 32.325 32.500 0.003 0.000 0.899 169 K HN 0.842 nan 8.250 nan 0.000 0.473 170 G N 2.336 111.156 108.800 0.032 0.000 3.108 170 G HA2 0.222 4.182 3.960 0.000 0.000 0.268 170 G HA3 0.222 4.182 3.960 0.000 0.000 0.268 170 G C -0.212 174.746 174.900 0.097 0.000 1.361 170 G CA -0.672 44.470 45.100 0.071 0.000 1.047 170 G HN 0.598 nan 8.290 nan 0.000 0.540 171 F N 0.344 120.295 119.950 0.002 0.000 2.149 171 F HA 0.125 4.652 4.527 0.000 0.000 0.294 171 F C 1.770 177.571 175.800 0.002 0.000 1.095 171 F CA 1.251 59.252 58.000 0.002 0.000 1.276 171 F CB -0.159 38.843 39.000 0.003 0.000 1.023 171 F HN 0.288 nan 8.300 nan 0.000 0.480 172 V N 0.000 119.962 119.914 0.080 0.000 2.409 172 V HA 0.000 4.120 4.120 0.000 0.000 0.244 172 V CA 0.000 62.281 62.300 -0.031 0.000 1.235 172 V CB 0.000 31.862 31.823 0.065 0.000 1.184 172 V HN 0.000 nan 8.190 nan 0.000 0.556