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 3l18_1_B DATA FIRST_RESID 0 DATA SEQUENCE SMKVLFLSAD GFEDLELIYP LHRIKEEGHE VYVASFQRGK ITGKHGYSVN DATA SEQUENCE VDLTFEEVDP DEFDALVLPG GKAPEIVRLN EKAVMITRRM FEDDKPVASI DATA SEQUENCE CHGPQILISA KVLKGRRGTS TITIRDDVIN AGAEWIDAEV VVDGNWVSSR DATA SEQUENCE HPGDLYAWMR EFVKLLH 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.740 174.600 0.234 0.000 1.055 0 S CA 0.000 58.321 58.200 0.202 0.000 1.107 0 S CB 0.000 63.250 63.200 0.083 0.000 0.593 1 M N 3.449 123.257 119.600 0.348 0.000 2.644 1 M HA 0.545 5.034 4.480 0.015 0.000 0.316 1 M C -0.429 175.950 176.300 0.132 0.000 1.200 1 M CA -0.688 54.658 55.300 0.077 0.000 0.944 1 M CB 1.937 34.429 32.600 -0.178 0.000 1.691 1 M HN 0.419 nan 8.290 nan 0.000 0.471 2 K N 1.672 122.147 120.400 0.125 0.000 2.253 2 K HA 0.494 4.823 4.320 0.015 0.000 0.277 2 K C -1.443 175.368 176.600 0.351 0.000 1.053 2 K CA -0.434 56.025 56.287 0.287 0.000 0.892 2 K CB 1.064 33.615 32.500 0.086 0.000 1.102 2 K HN 0.370 nan 8.250 nan 0.000 0.469 3 V N 4.959 125.139 119.914 0.444 0.000 2.384 3 V HA 0.260 4.389 4.120 0.015 0.000 0.287 3 V C -0.496 175.860 176.094 0.436 0.000 1.020 3 V CA -1.002 61.490 62.300 0.320 0.000 0.850 3 V CB 1.240 33.197 31.823 0.222 0.000 0.987 3 V HN 0.550 nan 8.190 nan 0.000 0.436 4 L N 5.654 126.962 121.223 0.143 0.000 2.307 4 L HA 0.690 5.039 4.340 0.015 0.000 0.282 4 L C -1.085 175.750 176.870 -0.059 0.000 1.051 4 L CA 0.220 55.051 54.840 -0.014 0.000 0.804 4 L CB 1.038 42.775 42.059 -0.536 0.000 1.197 4 L HN 0.442 nan 8.230 nan 0.000 0.431 5 F N 5.339 125.268 119.950 -0.035 0.000 2.467 5 F HA 0.522 5.060 4.527 0.019 0.000 0.336 5 F C -0.462 175.330 175.800 -0.014 0.000 1.123 5 F CA -0.624 57.368 58.000 -0.014 0.000 0.964 5 F CB 1.410 40.396 39.000 -0.022 0.000 1.136 5 F HN 0.202 nan 8.300 nan 0.000 0.447 6 L N 3.158 124.466 121.223 0.142 0.000 2.272 6 L HA 0.680 5.029 4.340 0.015 0.000 0.289 6 L C 0.113 177.085 176.870 0.171 0.000 1.032 6 L CA -0.242 54.710 54.840 0.186 0.000 0.810 6 L CB 1.431 43.551 42.059 0.102 0.000 1.205 6 L HN 0.694 nan 8.230 nan 0.000 0.422 7 S N 1.957 117.759 115.700 0.171 0.000 2.790 7 S HA 0.969 5.448 4.470 0.015 0.000 0.292 7 S C -1.653 173.047 174.600 0.167 0.000 1.197 7 S CA 0.129 58.414 58.200 0.141 0.000 0.851 7 S CB 2.071 65.276 63.200 0.009 0.000 1.217 7 S HN 0.806 nan 8.310 nan 0.000 0.526 8 A N 0.820 123.793 122.820 0.255 0.000 2.566 8 A HA 0.591 4.920 4.320 0.015 0.000 0.290 8 A C -1.951 175.886 177.584 0.422 0.000 1.071 8 A CA -0.711 51.533 52.037 0.345 0.000 0.658 8 A CB 0.288 19.585 19.000 0.496 0.000 1.285 8 A HN 0.677 nan 8.150 nan 0.000 0.427 9 D N 0.218 120.825 120.400 0.345 0.000 2.548 9 D HA 0.365 5.014 4.640 0.015 0.000 0.231 9 D C 1.356 177.772 176.300 0.194 0.000 1.142 9 D CA 2.491 56.643 54.000 0.254 0.000 0.866 9 D CB 0.478 41.368 40.800 0.150 0.000 1.190 9 D HN 1.810 nan 8.370 nan 0.000 0.469 10 G N 1.515 110.351 108.800 0.059 0.000 2.157 10 G HA2 -0.256 3.713 3.960 0.015 0.000 0.239 10 G HA3 -0.256 3.713 3.960 0.015 0.000 0.239 10 G C 0.399 175.325 174.900 0.043 0.000 0.982 10 G CA 0.113 45.215 45.100 0.003 0.000 0.650 10 G HN 0.526 nan 8.290 nan 0.000 0.527 11 F N 0.753 120.775 119.950 0.120 0.000 2.545 11 F HA 0.676 5.212 4.527 0.015 0.000 0.348 11 F C 0.550 176.446 175.800 0.160 0.000 1.163 11 F CA -1.081 57.002 58.000 0.138 0.000 1.331 11 F CB 0.626 39.718 39.000 0.153 0.000 1.138 11 F HN 0.083 nan 8.300 nan 0.000 0.602 12 E N 2.085 122.488 120.200 0.339 0.000 2.166 12 E HA 0.087 4.446 4.350 0.015 0.000 0.279 12 E C 0.153 176.995 176.600 0.402 0.000 1.095 12 E CA -0.060 56.507 56.400 0.277 0.000 0.888 12 E CB 0.342 30.188 29.700 0.243 0.000 1.041 12 E HN 0.658 nan 8.360 nan 0.000 0.414 13 D N 4.074 124.650 120.400 0.292 0.000 2.106 13 D HA -0.234 4.415 4.640 0.015 0.000 0.191 13 D C 1.428 177.958 176.300 0.382 0.000 0.997 13 D CA 1.612 55.858 54.000 0.410 0.000 0.834 13 D CB -0.069 40.951 40.800 0.367 0.000 0.956 13 D HN 0.497 nan 8.370 nan 0.000 0.448 14 L N 0.414 121.777 121.223 0.233 0.000 2.141 14 L HA -0.114 4.235 4.340 0.015 0.000 0.209 14 L C 2.145 179.195 176.870 0.299 0.000 1.094 14 L CA 1.117 56.082 54.840 0.208 0.000 0.763 14 L CB -0.418 41.713 42.059 0.121 0.000 0.908 14 L HN 0.065 nan 8.230 nan 0.000 0.437 15 E N -0.195 120.183 120.200 0.296 0.000 2.274 15 E HA -0.196 4.163 4.350 0.015 0.000 0.194 15 E C 1.922 178.775 176.600 0.421 0.000 0.996 15 E CA 0.704 57.296 56.400 0.319 0.000 0.840 15 E CB 0.084 29.895 29.700 0.184 0.000 0.772 15 E HN 0.289 nan 8.360 nan 0.000 0.491 16 L N 0.194 121.635 121.223 0.363 0.000 2.200 16 L HA 0.088 4.437 4.340 0.015 0.000 0.200 16 L C 1.855 178.824 176.870 0.166 0.000 1.072 16 L CA 1.197 56.173 54.840 0.227 0.000 0.787 16 L CB 0.042 42.017 42.059 -0.141 0.000 0.957 16 L HN 0.010 nan 8.230 nan 0.000 0.459 17 I N -1.413 119.273 120.570 0.193 0.000 2.353 17 I HA -0.245 3.934 4.170 0.015 0.000 0.248 17 I C 2.302 178.557 176.117 0.230 0.000 1.119 17 I CA 1.121 62.509 61.300 0.147 0.000 1.417 17 I CB -0.355 37.715 38.000 0.116 0.000 1.078 17 I HN 0.310 nan 8.210 nan 0.000 0.421 18 Y N 3.138 123.546 120.300 0.180 0.000 2.097 18 Y HA -0.177 4.381 4.550 0.014 0.000 0.282 18 Y C -0.459 175.562 175.900 0.203 0.000 1.152 18 Y CA 1.981 60.195 58.100 0.190 0.000 1.136 18 Y CB -1.487 37.100 38.460 0.212 0.000 0.975 18 Y HN 0.086 nan 8.280 nan 0.000 0.498 19 P HA -0.150 nan 4.420 nan 0.000 0.221 19 P C 1.758 179.169 177.300 0.184 0.000 1.150 19 P CA 1.503 64.737 63.100 0.224 0.000 0.800 19 P CB -0.123 31.757 31.700 0.300 0.000 0.787 20 L N -0.927 120.292 121.223 -0.006 0.000 1.989 20 L HA -0.211 4.138 4.340 0.015 0.000 0.211 20 L C 2.781 179.491 176.870 -0.267 0.000 1.071 20 L CA 1.919 56.531 54.840 -0.379 0.000 0.749 20 L CB -1.118 40.589 42.059 -0.587 0.000 0.890 20 L HN 0.064 nan 8.230 nan 0.000 0.431 21 H N -1.712 117.261 119.070 -0.162 0.000 2.363 21 H HA -0.115 4.450 4.556 0.015 0.000 0.301 21 H C 2.285 177.517 175.328 -0.159 0.000 1.074 21 H CA 1.125 57.079 56.048 -0.157 0.000 1.354 21 H CB 0.109 29.770 29.762 -0.169 0.000 1.397 21 H HN 0.055 nan 8.280 nan 0.000 0.516 22 R N 1.035 121.461 120.500 -0.123 0.000 2.081 22 R HA -0.073 4.276 4.340 0.015 0.000 0.235 22 R C 1.857 178.148 176.300 -0.015 0.000 1.131 22 R CA 1.420 57.426 56.100 -0.156 0.000 0.960 22 R CB -0.677 29.430 30.300 -0.321 0.000 0.856 22 R HN 0.361 nan 8.270 nan 0.000 0.436 23 I N 0.171 120.774 120.570 0.055 0.000 2.286 23 I HA -0.184 3.995 4.170 0.015 0.000 0.245 23 I C 2.403 178.598 176.117 0.131 0.000 1.104 23 I CA 1.183 62.577 61.300 0.156 0.000 1.397 23 I CB -0.280 37.875 38.000 0.258 0.000 1.072 23 I HN 0.210 nan 8.210 nan 0.000 0.417 24 K N 1.173 121.595 120.400 0.037 0.000 2.103 24 K HA -0.277 4.052 4.320 0.015 0.000 0.207 24 K C 2.075 178.659 176.600 -0.027 0.000 1.048 24 K CA 1.738 58.015 56.287 -0.016 0.000 0.930 24 K CB -0.091 32.348 32.500 -0.101 0.000 0.716 24 K HN 0.298 nan 8.250 nan 0.000 0.444 25 E N 0.599 120.788 120.200 -0.018 0.000 2.114 25 E HA -0.241 4.118 4.350 0.015 0.000 0.199 25 E C 1.279 177.847 176.600 -0.053 0.000 1.008 25 E CA 1.423 57.808 56.400 -0.025 0.000 0.810 25 E CB 0.070 29.758 29.700 -0.019 0.000 0.739 25 E HN 0.287 nan 8.360 nan 0.000 0.456 26 E N -0.818 119.342 120.200 -0.066 0.000 2.418 26 E HA -0.063 4.296 4.350 0.015 0.000 0.197 26 E C 1.336 177.749 176.600 -0.311 0.000 1.026 26 E CA 0.912 57.209 56.400 -0.171 0.000 0.862 26 E CB 0.360 29.957 29.700 -0.172 0.000 0.799 26 E HN 0.555 nan 8.360 nan 0.000 0.518 27 G N 1.170 109.841 108.800 -0.216 0.000 2.176 27 G HA2 -0.239 3.730 3.960 0.015 0.000 0.232 27 G HA3 -0.239 3.730 3.960 0.015 0.000 0.232 27 G C -0.017 174.782 174.900 -0.168 0.000 0.986 27 G CA 0.197 45.187 45.100 -0.184 0.000 0.643 27 G HN 0.432 nan 8.290 nan 0.000 0.522 28 H N 0.665 119.736 119.070 0.003 0.000 2.607 28 H HA 0.536 5.102 4.556 0.016 0.000 0.367 28 H C 0.327 175.671 175.328 0.027 0.000 1.181 28 H CA 0.058 56.120 56.048 0.024 0.000 1.402 28 H CB 0.745 30.526 29.762 0.031 0.000 1.474 28 H HN 0.347 nan 8.280 nan 0.000 0.596 29 E N 1.416 121.743 120.200 0.213 0.000 2.197 29 E HA 0.282 4.641 4.350 0.015 0.000 0.281 29 E C -0.798 175.879 176.600 0.128 0.000 0.995 29 E CA -0.778 55.679 56.400 0.095 0.000 0.808 29 E CB 1.530 31.323 29.700 0.155 0.000 1.093 29 E HN 0.331 nan 8.360 nan 0.000 0.394 30 V N 0.957 120.812 119.914 -0.099 0.000 2.581 30 V HA 0.567 4.696 4.120 0.015 0.000 0.303 30 V C -1.201 174.732 176.094 -0.268 0.000 1.041 30 V CA -0.758 61.553 62.300 0.018 0.000 0.907 30 V CB 0.712 32.479 31.823 -0.093 0.000 0.994 30 V HN 0.522 nan 8.190 nan 0.000 0.442 31 Y N 2.113 122.521 120.300 0.180 0.000 2.373 31 Y HA 0.680 5.239 4.550 0.015 0.000 0.336 31 Y C -0.111 175.829 175.900 0.067 0.000 0.979 31 Y CA -0.913 57.255 58.100 0.114 0.000 1.080 31 Y CB 2.401 40.992 38.460 0.218 0.000 1.190 31 Y HN 0.573 nan 8.280 nan 0.000 0.446 32 V N 3.789 123.740 119.914 0.063 0.000 2.350 32 V HA 0.737 4.867 4.120 0.015 0.000 0.276 32 V C -0.015 176.071 176.094 -0.013 0.000 1.028 32 V CA -0.620 61.680 62.300 -0.001 0.000 0.860 32 V CB 0.890 32.637 31.823 -0.127 0.000 0.990 32 V HN 0.858 nan 8.190 nan 0.000 0.453 33 A N 4.209 127.009 122.820 -0.034 0.000 2.317 33 A HA 0.896 5.225 4.320 0.015 0.000 0.327 33 A C -0.077 177.256 177.584 -0.420 0.000 1.178 33 A CA -0.292 51.633 52.037 -0.186 0.000 0.817 33 A CB 1.820 20.750 19.000 -0.117 0.000 1.189 33 A HN 0.736 nan 8.150 nan 0.000 0.489 34 S N 0.184 115.418 115.700 -0.777 0.000 2.903 34 S HA 0.626 5.105 4.470 0.015 0.000 0.314 34 S C 0.314 174.065 174.600 -1.415 0.000 1.177 34 S CA -0.395 57.152 58.200 -1.088 0.000 0.859 34 S CB 0.122 63.129 63.200 -0.322 0.000 1.265 34 S HN 0.494 nan 8.310 nan 0.000 0.584 35 F N 1.441 121.046 119.950 -0.574 0.000 2.134 35 F HA 0.145 4.682 4.527 0.016 0.000 0.299 35 F C 1.437 177.141 175.800 -0.161 0.000 1.097 35 F CA 0.946 58.820 58.000 -0.210 0.000 1.264 35 F CB 0.132 39.159 39.000 0.046 0.000 1.001 35 F HN 0.326 nan 8.300 nan 0.000 0.479 36 Q N -0.568 119.261 119.800 0.048 0.000 2.456 36 Q HA 0.359 4.708 4.340 0.015 0.000 0.283 36 Q C -0.472 175.516 176.000 -0.020 0.000 1.084 36 Q CA -1.241 54.576 55.803 0.025 0.000 0.801 36 Q CB 2.176 30.953 28.738 0.065 0.000 1.434 36 Q HN -0.106 nan 8.270 nan 0.000 0.419 37 R N 0.171 120.664 120.500 -0.012 0.000 2.863 37 R HA 0.490 4.839 4.340 0.015 0.000 0.273 37 R C 0.689 176.994 176.300 0.008 0.000 1.057 37 R CA 1.134 57.229 56.100 -0.008 0.000 1.191 37 R CB -0.170 30.131 30.300 0.002 0.000 1.104 37 R HN 0.962 nan 8.270 nan 0.000 0.519 38 G N 0.445 109.251 108.800 0.010 0.000 2.545 38 G HA2 -0.167 3.802 3.960 0.015 0.000 0.211 38 G HA3 -0.167 3.802 3.960 0.015 0.000 0.211 38 G C -1.095 173.821 174.900 0.026 0.000 1.167 38 G CA -0.422 44.690 45.100 0.021 0.000 1.151 38 G HN 0.430 nan 8.290 nan 0.000 0.581 39 K N -0.038 120.389 120.400 0.045 0.000 2.400 39 K HA 0.762 5.091 4.320 0.015 0.000 0.246 39 K C -0.322 176.339 176.600 0.102 0.000 0.995 39 K CA -0.581 55.746 56.287 0.066 0.000 0.840 39 K CB 2.300 34.846 32.500 0.076 0.000 1.293 39 K HN 0.842 nan 8.250 nan 0.000 0.445 40 I N -2.163 118.499 120.570 0.154 0.000 2.689 40 I HA 0.555 4.734 4.170 0.015 0.000 0.299 40 I C -0.871 175.492 176.117 0.410 0.000 1.059 40 I CA -0.646 60.810 61.300 0.260 0.000 1.055 40 I CB 2.405 40.572 38.000 0.279 0.000 1.243 40 I HN 0.297 nan 8.210 nan 0.000 0.425 41 T N 2.987 117.739 114.554 0.330 0.000 2.824 41 T HA 0.604 4.963 4.350 0.015 0.000 0.282 41 T C 0.265 174.813 174.700 -0.253 0.000 0.993 41 T CA -0.531 61.656 62.100 0.145 0.000 0.967 41 T CB 1.689 70.592 68.868 0.058 0.000 0.960 41 T HN 0.967 nan 8.240 nan 0.000 0.441 42 G N 1.023 109.376 108.800 -0.745 0.000 2.599 42 G HA2 0.278 4.247 3.960 0.015 0.000 0.264 42 G HA3 0.278 4.247 3.960 0.015 0.000 0.264 42 G C 0.828 175.464 174.900 -0.440 0.000 1.200 42 G CA -0.636 43.712 45.100 -1.252 0.000 0.896 42 G HN 0.754 nan 8.290 nan 0.000 0.536 43 K N -0.796 119.419 120.400 -0.309 0.000 2.113 43 K HA -0.128 4.201 4.320 0.015 0.000 0.208 43 K C 1.466 177.930 176.600 -0.227 0.000 1.047 43 K CA 1.378 57.550 56.287 -0.192 0.000 0.928 43 K CB -0.082 32.340 32.500 -0.130 0.000 0.716 43 K HN 0.553 nan 8.250 nan 0.000 0.446 44 H N -1.371 117.632 119.070 -0.112 0.000 2.517 44 H HA 0.129 4.694 4.556 0.015 0.000 0.282 44 H C 1.010 176.237 175.328 -0.168 0.000 1.023 44 H CA 0.571 56.566 56.048 -0.087 0.000 1.169 44 H CB 1.070 30.830 29.762 -0.004 0.000 1.454 44 H HN 0.504 nan 8.280 nan 0.000 0.556 45 G N 0.742 109.495 108.800 -0.078 0.000 2.175 45 G HA2 -0.275 3.694 3.960 0.015 0.000 0.244 45 G HA3 -0.275 3.694 3.960 0.015 0.000 0.244 45 G C -0.167 174.678 174.900 -0.091 0.000 0.982 45 G CA -0.381 44.651 45.100 -0.115 0.000 0.641 45 G HN 0.385 nan 8.290 nan 0.000 0.527 46 Y N 1.489 121.808 120.300 0.032 0.000 2.411 46 Y HA 0.496 5.055 4.550 0.015 0.000 0.333 46 Y C 1.127 177.125 175.900 0.163 0.000 1.186 46 Y CA 0.507 58.669 58.100 0.104 0.000 1.381 46 Y CB 1.174 39.730 38.460 0.159 0.000 1.273 46 Y HN 0.115 nan 8.280 nan 0.000 0.546 47 S N 2.078 117.991 115.700 0.356 0.000 2.501 47 S HA 0.661 5.140 4.470 0.015 0.000 0.301 47 S C -0.979 173.786 174.600 0.275 0.000 1.096 47 S CA -0.852 57.528 58.200 0.300 0.000 1.063 47 S CB 1.409 64.717 63.200 0.180 0.000 1.042 47 S HN 0.517 nan 8.310 nan 0.000 0.494 48 V N 1.396 121.451 119.914 0.234 0.000 2.789 48 V HA 0.669 4.798 4.120 0.015 0.000 0.311 48 V C -0.801 175.312 176.094 0.032 0.000 1.073 48 V CA -1.109 61.237 62.300 0.076 0.000 0.921 48 V CB 1.850 33.639 31.823 -0.055 0.000 1.009 48 V HN 0.725 nan 8.190 nan 0.000 0.426 49 N N 2.186 120.882 118.700 -0.007 0.000 2.508 49 N HA 0.418 5.168 4.740 0.015 0.000 0.264 49 N C -0.385 175.100 175.510 -0.041 0.000 1.216 49 N CA -0.172 52.870 53.050 -0.013 0.000 0.943 49 N CB 1.733 40.209 38.487 -0.019 0.000 1.113 49 N HN 0.699 nan 8.380 nan 0.000 0.447 50 V N 2.087 121.984 119.914 -0.028 0.000 2.432 50 V HA 0.101 4.230 4.120 0.015 0.000 0.275 50 V C 1.001 177.079 176.094 -0.027 0.000 1.043 50 V CA -0.334 61.938 62.300 -0.046 0.000 0.925 50 V CB 1.353 33.145 31.823 -0.052 0.000 0.985 50 V HN 0.590 nan 8.190 nan 0.000 0.466 51 D N 3.617 124.010 120.400 -0.013 0.000 2.277 51 D HA 0.177 4.826 4.640 0.015 0.000 0.209 51 D C 0.336 176.674 176.300 0.065 0.000 0.970 51 D CA 0.927 54.953 54.000 0.043 0.000 0.874 51 D CB 0.784 41.645 40.800 0.102 0.000 0.982 51 D HN 0.543 nan 8.370 nan 0.000 0.504 52 L N -2.133 119.103 121.223 0.022 0.000 2.671 52 L HA 0.491 4.840 4.340 0.015 0.000 0.259 52 L C -0.446 176.358 176.870 -0.109 0.000 1.021 52 L CA -1.047 53.793 54.840 -0.000 0.000 0.871 52 L CB 1.866 43.965 42.059 0.067 0.000 1.472 52 L HN -0.221 nan 8.230 nan 0.000 0.410 53 T N -2.784 111.707 114.554 -0.104 0.000 2.874 53 T HA 0.459 4.818 4.350 0.015 0.000 0.281 53 T C 0.927 175.523 174.700 -0.173 0.000 0.994 53 T CA -0.296 61.676 62.100 -0.212 0.000 1.015 53 T CB 0.759 69.574 68.868 -0.089 0.000 1.028 53 T HN 0.505 nan 8.240 nan 0.000 0.523 54 F N 0.416 120.330 119.950 -0.061 0.000 2.126 54 F HA -0.029 4.507 4.527 0.016 0.000 0.299 54 F C 2.596 178.377 175.800 -0.031 0.000 1.096 54 F CA 1.066 59.017 58.000 -0.082 0.000 1.255 54 F CB -0.405 38.520 39.000 -0.124 0.000 0.997 54 F HN 0.541 nan 8.300 nan 0.000 0.479 55 E N 0.222 120.524 120.200 0.170 0.000 2.268 55 E HA -0.152 4.207 4.350 0.015 0.000 0.195 55 E C 1.661 178.310 176.600 0.082 0.000 0.995 55 E CA 0.840 57.308 56.400 0.114 0.000 0.836 55 E CB -0.296 29.464 29.700 0.099 0.000 0.763 55 E HN 0.454 nan 8.360 nan 0.000 0.491 56 E N -0.331 119.911 120.200 0.069 0.000 2.371 56 E HA 0.013 4.372 4.350 0.015 0.000 0.194 56 E C -0.244 176.412 176.600 0.093 0.000 1.012 56 E CA 0.003 56.443 56.400 0.066 0.000 0.860 56 E CB 0.535 30.265 29.700 0.051 0.000 0.811 56 E HN -0.015 nan 8.360 nan 0.000 0.502 57 V N 2.606 122.580 119.914 0.101 0.000 2.455 57 V HA 0.005 4.134 4.120 0.015 0.000 0.273 57 V C -0.073 176.112 176.094 0.151 0.000 1.045 57 V CA -0.244 62.143 62.300 0.144 0.000 0.976 57 V CB 0.975 32.819 31.823 0.034 0.000 0.993 57 V HN 0.056 nan 8.190 nan 0.000 0.475 58 D N 8.145 128.667 120.400 0.202 0.000 2.359 58 D HA 0.292 4.941 4.640 0.015 0.000 0.230 58 D C -1.389 175.040 176.300 0.216 0.000 1.118 58 D CA -2.268 51.816 54.000 0.140 0.000 0.844 58 D CB 2.057 42.897 40.800 0.066 0.000 1.059 58 D HN 0.219 nan 8.370 nan 0.000 0.493 59 P HA -0.087 nan 4.420 nan 0.000 0.221 59 P C 0.478 177.875 177.300 0.161 0.000 1.145 59 P CA 0.635 63.849 63.100 0.189 0.000 0.795 59 P CB 0.490 32.242 31.700 0.086 0.000 0.775 60 D N -0.023 120.425 120.400 0.080 0.000 2.312 60 D HA -0.083 4.566 4.640 0.015 0.000 0.211 60 D C 1.547 177.823 176.300 -0.039 0.000 0.964 60 D CA 0.760 54.773 54.000 0.021 0.000 0.877 60 D CB -0.192 40.611 40.800 0.004 0.000 0.924 60 D HN 0.381 nan 8.370 nan 0.000 0.515 61 E N -0.777 119.365 120.200 -0.098 0.000 2.479 61 E HA 0.051 4.410 4.350 0.015 0.000 0.193 61 E C -0.161 176.059 176.600 -0.632 0.000 1.049 61 E CA 0.038 56.222 56.400 -0.360 0.000 0.870 61 E CB 0.377 29.781 29.700 -0.493 0.000 0.944 61 E HN 0.190 nan 8.360 nan 0.000 0.492 62 F N 0.278 120.177 119.950 -0.085 0.000 2.480 62 F HA 0.222 4.757 4.527 0.013 0.000 0.329 62 F C 1.154 176.920 175.800 -0.056 0.000 1.091 62 F CA -0.883 57.068 58.000 -0.083 0.000 0.972 62 F CB 1.452 40.402 39.000 -0.083 0.000 1.150 62 F HN -0.229 nan 8.300 nan 0.000 0.467 63 D N 1.180 121.645 120.400 0.109 0.000 2.338 63 D HA 0.282 4.931 4.640 0.015 0.000 0.208 63 D C 0.310 176.609 176.300 -0.002 0.000 0.997 63 D CA 0.663 54.672 54.000 0.015 0.000 0.880 63 D CB 0.671 41.447 40.800 -0.040 0.000 0.980 63 D HN 0.443 nan 8.370 nan 0.000 0.509 64 A N 0.179 123.024 122.820 0.043 0.000 2.609 64 A HA 0.600 4.929 4.320 0.015 0.000 0.291 64 A C -2.054 175.564 177.584 0.056 0.000 1.096 64 A CA -0.566 51.493 52.037 0.036 0.000 0.684 64 A CB 1.644 20.617 19.000 -0.044 0.000 1.282 64 A HN 0.041 nan 8.150 nan 0.000 0.412 65 L N 0.782 122.047 121.223 0.069 0.000 2.408 65 L HA 0.802 5.151 4.340 0.015 0.000 0.268 65 L C -1.385 175.381 176.870 -0.173 0.000 0.986 65 L CA -0.449 54.357 54.840 -0.057 0.000 0.820 65 L CB 2.208 44.261 42.059 -0.011 0.000 1.303 65 L HN 0.554 nan 8.230 nan 0.000 0.411 66 V N 5.915 125.593 119.914 -0.394 0.000 2.487 66 V HA 0.491 4.620 4.120 0.015 0.000 0.298 66 V C -0.469 175.533 176.094 -0.153 0.000 1.028 66 V CA -0.485 61.543 62.300 -0.453 0.000 0.860 66 V CB 1.757 32.969 31.823 -1.018 0.000 0.991 66 V HN 0.577 nan 8.190 nan 0.000 0.427 67 L N 6.970 128.210 121.223 0.029 0.000 2.384 67 L HA 0.445 4.794 4.340 0.015 0.000 0.261 67 L C -2.548 174.424 176.870 0.170 0.000 1.024 67 L CA -1.488 53.409 54.840 0.096 0.000 0.899 67 L CB 1.586 43.690 42.059 0.075 0.000 1.243 67 L HN 0.433 nan 8.230 nan 0.000 0.449 68 P HA 0.237 nan 4.420 nan 0.000 0.275 68 P C 0.192 177.594 177.300 0.170 0.000 1.266 68 P CA -0.214 63.013 63.100 0.211 0.000 0.793 68 P CB 0.994 32.862 31.700 0.281 0.000 1.074 69 G N -1.687 107.212 108.800 0.165 0.000 3.019 69 G HA2 0.601 4.570 3.960 0.015 0.000 0.152 69 G HA3 0.601 4.570 3.960 0.015 0.000 0.152 69 G C 0.150 175.186 174.900 0.227 0.000 1.320 69 G CA -0.377 44.842 45.100 0.199 0.000 1.013 69 G HN 0.810 nan 8.290 nan 0.000 0.593 70 G N -0.721 108.208 108.800 0.216 0.000 2.527 70 G HA2 -0.211 3.758 3.960 0.015 0.000 0.227 70 G HA3 -0.211 3.758 3.960 0.015 0.000 0.227 70 G C 0.733 175.615 174.900 -0.031 0.000 1.291 70 G CA 0.504 45.676 45.100 0.120 0.000 0.904 70 G HN 0.693 nan 8.290 nan 0.000 0.577 71 K N 0.664 121.050 120.400 -0.023 0.000 2.365 71 K HA 0.358 4.687 4.320 0.015 0.000 0.197 71 K C 2.844 179.464 176.600 0.033 0.000 1.042 71 K CA 1.172 57.423 56.287 -0.059 0.000 0.987 71 K CB -0.069 32.412 32.500 -0.032 0.000 0.779 71 K HN 0.680 nan 8.250 nan 0.000 0.484 72 A N 2.501 125.395 122.820 0.123 0.000 1.883 72 A HA -0.086 4.243 4.320 0.015 0.000 0.217 72 A C -0.550 177.129 177.584 0.158 0.000 1.186 72 A CA 1.173 53.326 52.037 0.194 0.000 0.624 72 A CB -1.354 17.812 19.000 0.278 0.000 0.822 72 A HN 0.111 nan 8.150 nan 0.000 0.444 73 P HA -0.176 nan 4.420 nan 0.000 0.216 73 P C 1.155 178.497 177.300 0.071 0.000 1.150 73 P CA 1.524 64.679 63.100 0.091 0.000 0.843 73 P CB -0.071 31.696 31.700 0.112 0.000 0.787 74 E N -0.941 119.291 120.200 0.054 0.000 2.268 74 E HA -0.131 4.228 4.350 0.015 0.000 0.195 74 E C 1.781 178.423 176.600 0.070 0.000 0.995 74 E CA 0.833 57.258 56.400 0.041 0.000 0.836 74 E CB -0.320 29.381 29.700 0.002 0.000 0.763 74 E HN 0.385 nan 8.360 nan 0.000 0.491 75 I N -3.691 116.956 120.570 0.130 0.000 3.081 75 I HA -0.015 4.164 4.170 0.015 0.000 0.274 75 I C 2.025 178.351 176.117 0.349 0.000 1.178 75 I CA 0.103 61.527 61.300 0.207 0.000 1.460 75 I CB -0.058 38.062 38.000 0.201 0.000 1.137 75 I HN -0.190 nan 8.210 nan 0.000 0.443 76 V N 3.164 123.235 119.914 0.262 0.000 2.407 76 V HA -0.251 3.878 4.120 0.015 0.000 0.248 76 V C 2.878 178.926 176.094 -0.076 0.000 1.055 76 V CA 2.553 64.872 62.300 0.031 0.000 1.049 76 V CB -1.096 30.678 31.823 -0.080 0.000 0.662 76 V HN 0.598 nan 8.190 nan 0.000 0.455 77 R N 0.550 121.038 120.500 -0.021 0.000 2.328 77 R HA -0.038 4.311 4.340 0.015 0.000 0.207 77 R C 1.745 178.029 176.300 -0.026 0.000 1.056 77 R CA 1.280 57.350 56.100 -0.050 0.000 1.016 77 R CB -0.446 29.838 30.300 -0.026 0.000 0.872 77 R HN 0.451 nan 8.270 nan 0.000 0.471 78 L N 0.578 121.820 121.223 0.031 0.000 2.509 78 L HA 0.101 4.450 4.340 0.015 0.000 0.222 78 L C 0.852 177.755 176.870 0.054 0.000 1.123 78 L CA -0.065 54.803 54.840 0.045 0.000 0.856 78 L CB -0.308 41.793 42.059 0.071 0.000 0.985 78 L HN 0.239 nan 8.230 nan 0.000 0.456 79 N N 1.236 119.961 118.700 0.041 0.000 2.406 79 N HA -0.009 4.740 4.740 0.015 0.000 0.251 79 N C 0.616 176.077 175.510 -0.081 0.000 1.069 79 N CA 0.052 53.117 53.050 0.025 0.000 0.947 79 N CB 1.129 39.573 38.487 -0.072 0.000 1.111 79 N HN 0.212 nan 8.380 nan 0.000 0.497 80 E N 2.469 122.654 120.200 -0.026 0.000 2.085 80 E HA -0.261 4.098 4.350 0.015 0.000 0.194 80 E C 1.228 177.785 176.600 -0.072 0.000 0.994 80 E CA 1.401 57.775 56.400 -0.043 0.000 0.801 80 E CB 0.190 29.884 29.700 -0.011 0.000 0.743 80 E HN 0.492 nan 8.360 nan 0.000 0.453 81 K N 1.026 121.391 120.400 -0.059 0.000 2.057 81 K HA -0.088 4.241 4.320 0.015 0.000 0.206 81 K C 1.824 178.322 176.600 -0.169 0.000 1.050 81 K CA 1.383 57.635 56.287 -0.059 0.000 0.935 81 K CB -0.344 32.173 32.500 0.029 0.000 0.715 81 K HN 0.091 nan 8.250 nan 0.000 0.439 82 A N 0.052 122.631 122.820 -0.401 0.000 1.933 82 A HA -0.090 4.239 4.320 0.015 0.000 0.218 82 A C 2.284 179.662 177.584 -0.344 0.000 1.175 82 A CA 1.792 53.449 52.037 -0.632 0.000 0.628 82 A CB -0.704 17.498 19.000 -1.330 0.000 0.814 82 A HN 0.129 nan 8.150 nan 0.000 0.444 83 V N -0.002 119.756 119.914 -0.261 0.000 2.427 83 V HA -0.263 3.866 4.120 0.015 0.000 0.248 83 V C 2.577 178.593 176.094 -0.130 0.000 1.051 83 V CA 1.965 64.159 62.300 -0.177 0.000 1.048 83 V CB -0.650 31.089 31.823 -0.139 0.000 0.666 83 V HN 0.695 nan 8.190 nan 0.000 0.456 84 M N -0.059 119.477 119.600 -0.106 0.000 2.086 84 M HA -0.156 4.333 4.480 0.015 0.000 0.261 84 M C 2.201 178.469 176.300 -0.054 0.000 1.067 84 M CA 2.116 57.376 55.300 -0.065 0.000 1.116 84 M CB -0.535 32.039 32.600 -0.042 0.000 1.348 84 M HN 0.274 nan 8.290 nan 0.000 0.407 85 I N 0.281 120.812 120.570 -0.066 0.000 2.151 85 I HA -0.350 3.829 4.170 0.015 0.000 0.243 85 I C 2.633 178.724 176.117 -0.043 0.000 1.080 85 I CA 2.160 63.432 61.300 -0.046 0.000 1.339 85 I CB -0.779 37.181 38.000 -0.068 0.000 1.039 85 I HN 0.470 nan 8.210 nan 0.000 0.409 86 T N 0.026 114.533 114.554 -0.078 0.000 2.777 86 T HA -0.223 4.136 4.350 0.015 0.000 0.266 86 T C 2.118 176.802 174.700 -0.027 0.000 1.040 86 T CA 1.368 63.433 62.100 -0.058 0.000 1.141 86 T CB -0.233 68.574 68.868 -0.100 0.000 0.868 86 T HN 0.285 nan 8.240 nan 0.000 0.444 87 R N 0.219 120.683 120.500 -0.061 0.000 2.083 87 R HA -0.044 4.305 4.340 0.015 0.000 0.237 87 R C 2.856 179.175 176.300 0.031 0.000 1.137 87 R CA 1.281 57.356 56.100 -0.041 0.000 0.951 87 R CB -0.180 30.083 30.300 -0.061 0.000 0.851 87 R HN 0.342 nan 8.270 nan 0.000 0.434 88 R N 0.022 120.533 120.500 0.019 0.000 2.073 88 R HA -0.119 4.230 4.340 0.015 0.000 0.234 88 R C 2.388 178.720 176.300 0.053 0.000 1.134 88 R CA 2.037 58.156 56.100 0.033 0.000 0.952 88 R CB -0.392 29.921 30.300 0.022 0.000 0.850 88 R HN 0.375 nan 8.270 nan 0.000 0.433 89 M N -0.718 118.917 119.600 0.059 0.000 2.175 89 M HA -0.150 4.339 4.480 0.015 0.000 0.264 89 M C 2.115 178.461 176.300 0.077 0.000 1.063 89 M CA 1.532 56.868 55.300 0.062 0.000 1.119 89 M CB -0.349 32.285 32.600 0.057 0.000 1.377 89 M HN 0.060 nan 8.290 nan 0.000 0.415 90 F N 1.374 121.295 119.950 -0.047 0.000 2.113 90 F HA -0.169 4.368 4.527 0.018 0.000 0.297 90 F C 2.234 178.007 175.800 -0.044 0.000 1.103 90 F CA 1.652 59.615 58.000 -0.061 0.000 1.248 90 F CB -0.001 38.923 39.000 -0.126 0.000 0.999 90 F HN 0.097 nan 8.300 nan 0.000 0.475 91 E N -0.421 119.908 120.200 0.215 0.000 2.204 91 E HA -0.199 4.160 4.350 0.015 0.000 0.194 91 E C 1.153 177.769 176.600 0.027 0.000 0.989 91 E CA 1.057 57.528 56.400 0.119 0.000 0.824 91 E CB -0.185 29.572 29.700 0.095 0.000 0.756 91 E HN 0.393 nan 8.360 nan 0.000 0.477 92 D N 0.499 120.907 120.400 0.014 0.000 2.363 92 D HA -0.062 4.587 4.640 0.015 0.000 0.226 92 D C -0.109 176.165 176.300 -0.044 0.000 1.020 92 D CA 0.514 54.509 54.000 -0.009 0.000 0.892 92 D CB -0.125 40.676 40.800 0.002 0.000 0.900 92 D HN 0.033 nan 8.370 nan 0.000 0.531 93 D N -0.066 120.277 120.400 -0.095 0.000 2.945 93 D HA -0.176 4.473 4.640 0.015 0.000 0.225 93 D C -0.462 175.768 176.300 -0.116 0.000 1.158 93 D CA 0.613 54.526 54.000 -0.144 0.000 0.805 93 D CB -0.627 40.116 40.800 -0.095 0.000 1.098 93 D HN 0.270 nan 8.370 nan 0.000 0.426 94 K N 0.289 120.634 120.400 -0.091 0.000 2.295 94 K HA 0.346 4.675 4.320 0.015 0.000 0.270 94 K C -2.393 174.173 176.600 -0.056 0.000 1.011 94 K CA -1.462 54.788 56.287 -0.061 0.000 0.953 94 K CB 0.392 32.881 32.500 -0.019 0.000 0.956 94 K HN 0.019 nan 8.250 nan 0.000 0.477 95 P HA -0.055 nan 4.420 nan 0.000 0.261 95 P C -1.086 176.372 177.300 0.264 0.000 1.183 95 P CA 0.166 63.306 63.100 0.067 0.000 0.761 95 P CB 0.468 32.062 31.700 -0.176 0.000 0.785 96 V N 3.424 123.537 119.914 0.331 0.000 2.525 96 V HA 0.627 4.756 4.120 0.015 0.000 0.299 96 V C 0.028 176.265 176.094 0.239 0.000 1.034 96 V CA -0.826 61.632 62.300 0.263 0.000 0.863 96 V CB 1.750 33.733 31.823 0.268 0.000 0.999 96 V HN 0.565 nan 8.190 nan 0.000 0.423 97 A N 3.893 126.571 122.820 -0.236 0.000 2.304 97 A HA 0.914 5.243 4.320 0.015 0.000 0.323 97 A C 0.130 177.853 177.584 0.231 0.000 1.195 97 A CA -0.298 51.547 52.037 -0.321 0.000 0.826 97 A CB 1.176 19.240 19.000 -1.561 0.000 1.184 97 A HN 1.116 nan 8.150 nan 0.000 0.496 98 S N 1.814 117.809 115.700 0.491 0.000 2.570 98 S HA 0.847 5.326 4.470 0.015 0.000 0.286 98 S C -0.695 173.876 174.600 -0.049 0.000 1.099 98 S CA -0.594 57.804 58.200 0.329 0.000 0.913 98 S CB 1.423 64.877 63.200 0.423 0.000 1.085 98 S HN 1.129 nan 8.310 nan 0.000 0.480 99 I N 1.314 121.724 120.570 -0.265 0.000 2.827 99 I HA 0.518 4.697 4.170 0.015 0.000 0.298 99 I C 0.486 176.462 176.117 -0.236 0.000 1.235 99 I CA -0.272 60.675 61.300 -0.588 0.000 1.021 99 I CB 1.470 38.672 38.000 -1.330 0.000 1.259 99 I HN 1.341 nan 8.210 nan 0.000 0.427 100 C N 4.394 123.581 119.300 -0.189 0.000 0.336 100 C HA -0.365 4.104 4.460 0.015 0.000 0.023 100 C C 1.629 176.578 174.990 -0.068 0.000 0.209 100 C CA 1.811 60.780 59.018 -0.081 0.000 0.510 100 C CB -1.751 25.993 27.740 0.006 0.000 3.212 100 C HN 1.010 nan 8.230 nan 0.000 1.117 101 H N 1.005 120.098 119.070 0.039 0.000 2.547 101 H HA 0.228 4.794 4.556 0.016 0.000 0.266 101 H C 1.914 177.275 175.328 0.054 0.000 0.988 101 H CA 1.305 57.384 56.048 0.053 0.000 1.147 101 H CB -0.429 29.366 29.762 0.055 0.000 1.365 101 H HN 0.779 nan 8.280 nan 0.000 0.589 102 G N 1.788 110.675 108.800 0.146 0.000 2.505 102 G HA2 -0.231 3.738 3.960 0.015 0.000 0.220 102 G HA3 -0.231 3.738 3.960 0.015 0.000 0.220 102 G C -0.637 174.319 174.900 0.093 0.000 1.145 102 G CA 0.413 45.582 45.100 0.115 0.000 0.761 102 G HN 0.354 nan 8.290 nan 0.000 0.571 103 P HA -0.046 nan 4.420 nan 0.000 0.226 103 P C 1.712 179.025 177.300 0.020 0.000 1.146 103 P CA 0.826 63.978 63.100 0.087 0.000 0.773 103 P CB -0.019 31.806 31.700 0.209 0.000 0.772 104 Q N -0.789 119.042 119.800 0.051 0.000 2.181 104 Q HA -0.159 4.190 4.340 0.015 0.000 0.205 104 Q C 1.927 177.912 176.000 -0.026 0.000 0.980 104 Q CA 1.203 57.023 55.803 0.028 0.000 0.862 104 Q CB -0.578 28.206 28.738 0.077 0.000 0.905 104 Q HN 0.355 nan 8.270 nan 0.000 0.429 105 I N 0.177 120.724 120.570 -0.038 0.000 2.286 105 I HA -0.260 3.919 4.170 0.015 0.000 0.245 105 I C 2.045 178.068 176.117 -0.157 0.000 1.104 105 I CA 0.898 62.143 61.300 -0.091 0.000 1.397 105 I CB -0.167 37.780 38.000 -0.089 0.000 1.072 105 I HN 0.167 nan 8.210 nan 0.000 0.417 106 L N 0.350 121.453 121.223 -0.200 0.000 2.093 106 L HA -0.196 4.153 4.340 0.015 0.000 0.208 106 L C 2.519 179.197 176.870 -0.320 0.000 1.085 106 L CA 1.367 55.985 54.840 -0.370 0.000 0.755 106 L CB -0.446 41.293 42.059 -0.533 0.000 0.904 106 L HN 0.204 nan 8.230 nan 0.000 0.435 107 I N -0.667 119.785 120.570 -0.197 0.000 2.127 107 I HA -0.323 3.856 4.170 0.015 0.000 0.241 107 I C 2.567 178.604 176.117 -0.134 0.000 1.075 107 I CA 1.452 62.667 61.300 -0.142 0.000 1.334 107 I CB -0.300 37.657 38.000 -0.072 0.000 1.040 107 I HN 0.158 nan 8.210 nan 0.000 0.405 108 S N 0.455 116.085 115.700 -0.117 0.000 2.423 108 S HA -0.068 4.411 4.470 0.015 0.000 0.231 108 S C 2.030 176.557 174.600 -0.122 0.000 1.014 108 S CA 1.104 59.243 58.200 -0.100 0.000 0.965 108 S CB -0.218 62.932 63.200 -0.084 0.000 0.785 108 S HN 0.543 nan 8.310 nan 0.000 0.495 109 A N 0.853 123.572 122.820 -0.168 0.000 2.167 109 A HA 0.141 4.470 4.320 0.015 0.000 0.214 109 A C 0.846 178.321 177.584 -0.180 0.000 1.151 109 A CA 0.374 52.303 52.037 -0.180 0.000 0.735 109 A CB -0.288 18.572 19.000 -0.235 0.000 0.802 109 A HN 0.440 nan 8.150 nan 0.000 0.467 110 K N -1.768 118.521 120.400 -0.185 0.000 3.117 110 K HA -0.147 4.182 4.320 0.015 0.000 0.269 110 K C 0.463 176.956 176.600 -0.178 0.000 1.098 110 K CA 0.642 56.839 56.287 -0.151 0.000 0.785 110 K CB -2.296 30.146 32.500 -0.096 0.000 1.242 110 K HN 0.859 nan 8.250 nan 0.000 0.491 111 V N -3.490 116.240 119.914 -0.307 0.000 3.528 111 V HA 0.173 4.302 4.120 0.015 0.000 0.294 111 V C 1.140 177.009 176.094 -0.375 0.000 1.404 111 V CA -0.021 62.065 62.300 -0.357 0.000 1.065 111 V CB 0.090 31.521 31.823 -0.653 0.000 0.904 111 V HN 0.298 nan 8.190 nan 0.000 0.435 112 L N -0.195 120.836 121.223 -0.320 0.000 2.607 112 L HA 0.318 4.667 4.340 0.015 0.000 0.228 112 L C 0.888 177.733 176.870 -0.042 0.000 1.123 112 L CA 0.019 54.718 54.840 -0.236 0.000 0.890 112 L CB -0.081 41.826 42.059 -0.253 0.000 1.103 112 L HN 0.199 nan 8.230 nan 0.000 0.468 113 K N 1.137 121.519 120.400 -0.029 0.000 2.436 113 K HA 0.180 4.509 4.320 0.015 0.000 0.282 113 K C 1.146 177.778 176.600 0.054 0.000 1.044 113 K CA 0.742 57.039 56.287 0.017 0.000 1.028 113 K CB 0.304 32.807 32.500 0.006 0.000 0.919 113 K HN 0.247 nan 8.250 nan 0.000 0.474 114 G N 2.336 111.180 108.800 0.073 0.000 2.162 114 G HA2 -0.246 3.723 3.960 0.015 0.000 0.260 114 G HA3 -0.246 3.723 3.960 0.015 0.000 0.260 114 G C 0.075 175.051 174.900 0.127 0.000 0.976 114 G CA -0.072 45.080 45.100 0.087 0.000 0.655 114 G HN 0.454 nan 8.290 nan 0.000 0.533 115 R N -0.406 120.198 120.500 0.173 0.000 2.606 115 R HA 0.820 5.169 4.340 0.015 0.000 0.249 115 R C 0.438 176.927 176.300 0.315 0.000 1.127 115 R CA -0.886 55.386 56.100 0.287 0.000 1.133 115 R CB 0.660 31.187 30.300 0.377 0.000 1.243 115 R HN 0.393 nan 8.270 nan 0.000 0.558 116 R N -0.575 120.153 120.500 0.381 0.000 2.533 116 R HA 0.539 4.888 4.340 0.015 0.000 0.288 116 R C -0.906 175.360 176.300 -0.056 0.000 1.039 116 R CA -0.213 55.986 56.100 0.165 0.000 0.909 116 R CB 1.629 31.967 30.300 0.063 0.000 1.195 116 R HN 0.864 nan 8.270 nan 0.000 0.438 117 G N 0.537 109.198 108.800 -0.231 0.000 2.428 117 G HA2 0.329 4.298 3.960 0.015 0.000 0.305 117 G HA3 0.329 4.298 3.960 0.015 0.000 0.305 117 G C -1.510 173.038 174.900 -0.586 0.000 1.260 117 G CA -0.122 44.534 45.100 -0.741 0.000 0.853 117 G HN 0.523 nan 8.290 nan 0.000 0.480 118 T N -1.541 112.646 114.554 -0.613 0.000 2.716 118 T HA 0.873 5.232 4.350 0.015 0.000 0.286 118 T C -0.476 174.181 174.700 -0.072 0.000 1.052 118 T CA 0.760 62.505 62.100 -0.591 0.000 1.024 118 T CB 1.400 69.832 68.868 -0.725 0.000 1.349 118 T HN 2.211 nan 8.240 nan 0.000 0.525 119 S N -0.301 115.504 115.700 0.176 0.000 2.656 119 S HA 0.426 4.905 4.470 0.015 0.000 0.265 119 S C -0.430 174.313 174.600 0.239 0.000 1.132 119 S CA -0.483 57.852 58.200 0.225 0.000 0.819 119 S CB 0.577 63.969 63.200 0.321 0.000 1.119 119 S HN 0.917 nan 8.310 nan 0.000 0.476 120 T N 0.565 115.148 114.554 0.048 0.000 2.934 120 T HA 0.157 4.516 4.350 0.015 0.000 0.306 120 T C 1.334 176.071 174.700 0.061 0.000 1.042 120 T CA 0.293 62.408 62.100 0.024 0.000 1.145 120 T CB -0.476 68.281 68.868 -0.184 0.000 0.982 120 T HN 0.653 nan 8.240 nan 0.000 0.544 121 I N 4.058 124.693 120.570 0.108 0.000 2.567 121 I HA -0.141 4.038 4.170 0.015 0.000 0.257 121 I C 2.387 178.336 176.117 -0.279 0.000 1.184 121 I CA 1.838 63.045 61.300 -0.156 0.000 1.451 121 I CB -0.195 37.794 38.000 -0.018 0.000 1.089 121 I HN 0.956 nan 8.210 nan 0.000 0.441 122 T N -0.951 113.505 114.554 -0.163 0.000 3.051 122 T HA -0.103 4.256 4.350 0.015 0.000 0.269 122 T C 1.382 175.986 174.700 -0.160 0.000 1.127 122 T CA 1.072 63.089 62.100 -0.139 0.000 1.107 122 T CB -0.570 68.264 68.868 -0.057 0.000 0.898 122 T HN 0.657 nan 8.240 nan 0.000 0.517 123 I N -2.550 117.888 120.570 -0.219 0.000 4.050 123 I HA 0.475 4.654 4.170 0.015 0.000 0.327 123 I C 1.979 177.923 176.117 -0.289 0.000 1.473 123 I CA -0.908 60.283 61.300 -0.181 0.000 1.124 123 I CB 0.044 37.986 38.000 -0.097 0.000 1.129 123 I HN -0.050 nan 8.210 nan 0.000 0.428 124 R N 1.988 122.137 120.500 -0.586 0.000 2.133 124 R HA -0.247 4.102 4.340 0.015 0.000 0.245 124 R C 1.240 177.246 176.300 -0.491 0.000 1.137 124 R CA 2.885 58.349 56.100 -1.060 0.000 0.947 124 R CB -0.330 29.048 30.300 -1.537 0.000 0.865 124 R HN 0.398 nan 8.270 nan 0.000 0.437 125 D N 0.286 120.492 120.400 -0.323 0.000 2.219 125 D HA -0.114 4.535 4.640 0.015 0.000 0.205 125 D C 1.385 177.623 176.300 -0.102 0.000 0.970 125 D CA 1.146 55.042 54.000 -0.173 0.000 0.851 125 D CB -0.280 40.440 40.800 -0.134 0.000 0.943 125 D HN 0.371 nan 8.370 nan 0.000 0.488 126 D N -0.133 120.208 120.400 -0.099 0.000 2.162 126 D HA -0.054 4.595 4.640 0.015 0.000 0.203 126 D C 2.254 178.544 176.300 -0.017 0.000 0.967 126 D CA 0.306 54.278 54.000 -0.047 0.000 0.840 126 D CB -0.011 40.768 40.800 -0.035 0.000 0.972 126 D HN 0.092 nan 8.370 nan 0.000 0.482 127 V N 1.533 121.445 119.914 -0.003 0.000 2.358 127 V HA -0.196 3.933 4.120 0.015 0.000 0.246 127 V C 2.563 178.716 176.094 0.098 0.000 1.047 127 V CA 1.028 63.384 62.300 0.093 0.000 1.035 127 V CB -0.334 31.639 31.823 0.251 0.000 0.658 127 V HN 0.147 nan 8.190 nan 0.000 0.452 128 I N 0.518 121.128 120.570 0.066 0.000 2.208 128 I HA -0.294 3.885 4.170 0.015 0.000 0.245 128 I C 2.177 178.316 176.117 0.037 0.000 1.097 128 I CA 2.046 63.388 61.300 0.070 0.000 1.363 128 I CB -0.583 37.441 38.000 0.040 0.000 1.051 128 I HN 0.412 nan 8.210 nan 0.000 0.413 129 N N 0.513 119.219 118.700 0.009 0.000 2.381 129 N HA -0.086 4.664 4.740 0.015 0.000 0.182 129 N C 1.619 177.129 175.510 -0.000 0.000 1.025 129 N CA 0.781 53.831 53.050 -0.000 0.000 0.888 129 N CB -0.066 38.413 38.487 -0.013 0.000 0.965 129 N HN 0.322 nan 8.380 nan 0.000 0.438 130 A N 0.237 123.058 122.820 0.002 0.000 2.238 130 A HA 0.307 4.636 4.320 0.015 0.000 0.208 130 A C 1.576 179.157 177.584 -0.004 0.000 1.177 130 A CA 0.800 52.828 52.037 -0.014 0.000 0.804 130 A CB -0.228 18.751 19.000 -0.034 0.000 0.823 130 A HN 0.338 nan 8.150 nan 0.000 0.482 131 G N -2.495 106.320 108.800 0.024 0.000 2.176 131 G HA2 0.139 4.108 3.960 0.015 0.000 0.232 131 G HA3 0.139 4.108 3.960 0.015 0.000 0.232 131 G C 0.352 175.294 174.900 0.070 0.000 0.986 131 G CA 0.180 45.302 45.100 0.036 0.000 0.643 131 G HN 1.520 nan 8.290 nan 0.000 0.522 132 A N -0.095 122.788 122.820 0.104 0.000 2.279 132 A HA 0.744 5.073 4.320 0.015 0.000 0.303 132 A C 0.306 178.000 177.584 0.182 0.000 1.108 132 A CA 0.286 52.428 52.037 0.174 0.000 0.830 132 A CB 0.776 19.936 19.000 0.267 0.000 1.106 132 A HN 0.636 nan 8.150 nan 0.000 0.493 133 E N 0.942 121.249 120.200 0.180 0.000 2.194 133 E HA 0.223 4.582 4.350 0.015 0.000 0.284 133 E C -1.336 175.377 176.600 0.189 0.000 1.035 133 E CA -0.348 56.147 56.400 0.158 0.000 0.836 133 E CB 0.559 30.318 29.700 0.098 0.000 1.070 133 E HN 0.580 nan 8.360 nan 0.000 0.401 134 W N 5.856 127.179 121.300 0.038 0.000 2.361 134 W HA 0.418 5.089 4.660 0.017 0.000 0.309 134 W C -1.307 175.206 176.519 -0.011 0.000 1.122 134 W CA -0.538 56.818 57.345 0.018 0.000 1.208 134 W CB 0.554 30.026 29.460 0.019 0.000 1.246 134 W HN 0.438 nan 8.180 nan 0.000 0.490 135 I N 5.749 125.880 120.570 -0.731 0.000 2.433 135 I HA 0.103 4.282 4.170 0.015 0.000 0.292 135 I C -0.222 175.195 176.117 -1.167 0.000 1.001 135 I CA -0.599 60.306 61.300 -0.657 0.000 1.119 135 I CB 1.693 39.448 38.000 -0.409 0.000 1.289 135 I HN 0.241 nan 8.210 nan 0.000 0.438 136 D N 6.075 126.032 120.400 -0.738 0.000 2.483 136 D HA 0.601 5.250 4.640 0.015 0.000 0.220 136 D C -0.766 175.352 176.300 -0.304 0.000 1.173 136 D CA 0.204 53.884 54.000 -0.534 0.000 0.964 136 D CB 0.403 41.186 40.800 -0.028 0.000 1.046 136 D HN 0.636 nan 8.370 nan 0.000 0.517 137 A N 2.829 125.436 122.820 -0.356 0.000 2.572 137 A HA 0.389 4.718 4.320 0.015 0.000 0.295 137 A C 0.966 178.399 177.584 -0.253 0.000 1.072 137 A CA -0.610 51.282 52.037 -0.242 0.000 0.691 137 A CB 1.035 19.891 19.000 -0.239 0.000 1.291 137 A HN 0.393 nan 8.150 nan 0.000 0.404 138 E N 0.252 120.333 120.200 -0.199 0.000 2.153 138 E HA 0.060 4.419 4.350 0.015 0.000 0.194 138 E C 0.321 176.763 176.600 -0.264 0.000 0.988 138 E CA 1.592 57.847 56.400 -0.243 0.000 0.811 138 E CB 0.084 29.674 29.700 -0.183 0.000 0.746 138 E HN 0.628 nan 8.360 nan 0.000 0.466 139 V N 0.745 120.525 119.914 -0.223 0.000 2.891 139 V HA 0.368 4.497 4.120 0.015 0.000 0.304 139 V C -1.544 174.426 176.094 -0.205 0.000 1.171 139 V CA -0.902 61.285 62.300 -0.188 0.000 0.943 139 V CB 2.376 34.133 31.823 -0.111 0.000 1.037 139 V HN 0.068 nan 8.190 nan 0.000 0.427 140 V N 6.257 126.020 119.914 -0.252 0.000 2.604 140 V HA 0.625 4.754 4.120 0.015 0.000 0.305 140 V C -0.591 175.352 176.094 -0.251 0.000 1.043 140 V CA -0.632 61.501 62.300 -0.279 0.000 0.888 140 V CB 2.119 33.699 31.823 -0.405 0.000 0.995 140 V HN 0.664 nan 8.190 nan 0.000 0.429 141 V N 3.064 122.876 119.914 -0.168 0.000 2.378 141 V HA 0.462 4.591 4.120 0.015 0.000 0.288 141 V C -0.725 175.320 176.094 -0.081 0.000 1.016 141 V CA -0.325 61.912 62.300 -0.105 0.000 0.840 141 V CB 1.646 33.440 31.823 -0.048 0.000 0.994 141 V HN 0.969 nan 8.190 nan 0.000 0.431 142 D N 4.025 124.397 120.400 -0.047 0.000 2.412 142 D HA 0.548 5.197 4.640 0.015 0.000 0.276 142 D C 0.843 177.198 176.300 0.093 0.000 1.196 142 D CA 0.866 54.890 54.000 0.041 0.000 0.905 142 D CB 0.793 41.658 40.800 0.110 0.000 1.081 142 D HN 0.757 nan 8.370 nan 0.000 0.502 143 G N 4.073 112.897 108.800 0.040 0.000 2.620 143 G HA2 -0.423 3.546 3.960 0.015 0.000 0.315 143 G HA3 -0.423 3.546 3.960 0.015 0.000 0.315 143 G C 1.049 175.959 174.900 0.016 0.000 1.179 143 G CA 0.539 45.649 45.100 0.017 0.000 0.971 143 G HN 0.627 nan 8.290 nan 0.000 0.544 144 N N 0.314 119.003 118.700 -0.019 0.000 2.467 144 N HA 0.056 4.805 4.740 0.015 0.000 0.184 144 N C 0.578 176.153 175.510 0.108 0.000 1.106 144 N CA 1.190 54.223 53.050 -0.028 0.000 0.892 144 N CB 0.129 38.519 38.487 -0.161 0.000 0.969 144 N HN 0.629 nan 8.380 nan 0.000 0.454 145 W N 2.083 123.342 121.300 -0.068 0.000 2.294 145 W HA 0.527 5.186 4.660 -0.002 0.000 0.314 145 W C -1.373 175.206 176.519 0.100 0.000 1.044 145 W CA -1.447 55.927 57.345 0.048 0.000 1.284 145 W CB 0.529 30.078 29.460 0.149 0.000 1.231 145 W HN -0.276 nan 8.180 nan 0.000 0.419 146 V N 6.900 126.927 119.914 0.187 0.000 2.347 146 V HA 0.479 4.608 4.120 0.015 0.000 0.280 146 V C 0.011 176.105 176.094 -0.001 0.000 1.021 146 V CA -0.612 61.704 62.300 0.027 0.000 0.847 146 V CB 0.878 32.814 31.823 0.189 0.000 0.990 146 V HN 0.531 nan 8.190 nan 0.000 0.444 147 S N 3.433 118.972 115.700 -0.269 0.000 2.526 147 S HA 0.878 5.357 4.470 0.015 0.000 0.293 147 S C -0.568 173.859 174.600 -0.288 0.000 1.092 147 S CA -0.631 57.396 58.200 -0.289 0.000 0.980 147 S CB 2.187 64.976 63.200 -0.686 0.000 1.048 147 S HN 0.525 nan 8.310 nan 0.000 0.483 148 S N 0.683 116.121 115.700 -0.437 0.000 2.732 148 S HA 0.565 5.044 4.470 0.015 0.000 0.293 148 S C 0.503 174.828 174.600 -0.458 0.000 1.159 148 S CA -1.096 56.805 58.200 -0.499 0.000 0.847 148 S CB 1.850 64.661 63.200 -0.648 0.000 1.169 148 S HN 0.783 nan 8.310 nan 0.000 0.501 149 R N 0.359 120.600 120.500 -0.431 0.000 2.121 149 R HA 0.281 4.630 4.340 0.015 0.000 0.206 149 R C 0.409 176.606 176.300 -0.173 0.000 1.094 149 R CA 0.438 56.386 56.100 -0.254 0.000 1.055 149 R CB 0.125 30.326 30.300 -0.166 0.000 0.964 149 R HN 0.816 nan 8.270 nan 0.000 0.473 150 H N -2.986 115.988 119.070 -0.160 0.000 2.981 150 H HA 0.216 4.782 4.556 0.016 0.000 0.327 150 H C -2.702 172.564 175.328 -0.104 0.000 1.342 150 H CA -2.073 53.916 56.048 -0.100 0.000 1.123 150 H CB 1.842 31.582 29.762 -0.037 0.000 1.851 150 H HN -0.320 nan 8.280 nan 0.000 0.531 151 P HA -0.128 nan 4.420 nan 0.000 0.218 151 P C 1.655 179.027 177.300 0.120 0.000 1.146 151 P CA 2.495 65.645 63.100 0.083 0.000 0.820 151 P CB -0.394 31.355 31.700 0.081 0.000 0.778 152 G N -0.482 108.532 108.800 0.357 0.000 2.470 152 G HA2 -0.203 3.766 3.960 0.015 0.000 0.220 152 G HA3 -0.203 3.766 3.960 0.015 0.000 0.220 152 G C 0.938 175.937 174.900 0.164 0.000 1.121 152 G CA 0.654 45.928 45.100 0.290 0.000 0.766 152 G HN 0.227 nan 8.290 nan 0.000 0.553 153 D N 0.045 120.397 120.400 -0.080 0.000 2.339 153 D HA 0.100 4.749 4.640 0.015 0.000 0.217 153 D C 2.464 178.686 176.300 -0.131 0.000 1.050 153 D CA -0.171 53.711 54.000 -0.196 0.000 0.856 153 D CB 0.235 40.790 40.800 -0.408 0.000 0.922 153 D HN 0.279 nan 8.370 nan 0.000 0.518 154 L N 0.573 121.768 121.223 -0.045 0.000 2.013 154 L HA -0.270 4.079 4.340 0.015 0.000 0.212 154 L C 2.620 179.479 176.870 -0.019 0.000 1.073 154 L CA 1.653 56.460 54.840 -0.056 0.000 0.753 154 L CB -0.936 40.847 42.059 -0.460 0.000 0.890 154 L HN 0.206 nan 8.230 nan 0.000 0.432 155 Y N -0.373 119.875 120.300 -0.086 0.000 2.114 155 Y HA -0.260 4.301 4.550 0.018 0.000 0.282 155 Y C 2.471 178.439 175.900 0.112 0.000 1.165 155 Y CA 1.134 59.265 58.100 0.051 0.000 1.148 155 Y CB -1.025 37.456 38.460 0.036 0.000 0.972 155 Y HN 0.035 nan 8.280 nan 0.000 0.504 156 A N 0.210 122.466 122.820 -0.940 0.000 1.897 156 A HA -0.128 4.201 4.320 0.015 0.000 0.215 156 A C 2.016 179.515 177.584 -0.142 0.000 1.181 156 A CA 1.210 52.874 52.037 -0.622 0.000 0.620 156 A CB -1.571 16.941 19.000 -0.813 0.000 0.821 156 A HN 0.794 nan 8.150 nan 0.000 0.443 157 W N 0.469 121.610 121.300 -0.265 0.000 2.315 157 W HA -0.216 4.451 4.660 0.011 0.000 0.323 157 W C 2.034 178.563 176.519 0.016 0.000 1.233 157 W CA 2.291 59.559 57.345 -0.129 0.000 1.267 157 W CB -0.402 28.985 29.460 -0.123 0.000 1.160 157 W HN 0.228 nan 8.180 nan 0.000 0.474 158 M N 0.323 119.953 119.600 0.049 0.000 2.349 158 M HA -0.076 4.413 4.480 0.015 0.000 0.266 158 M C 2.133 178.470 176.300 0.063 0.000 1.076 158 M CA 1.352 56.646 55.300 -0.009 0.000 1.126 158 M CB -1.416 31.288 32.600 0.172 0.000 1.392 158 M HN 0.122 nan 8.290 nan 0.000 0.440 159 R N 0.904 121.452 120.500 0.080 0.000 2.096 159 R HA -0.186 4.163 4.340 0.015 0.000 0.240 159 R C 1.645 177.964 176.300 0.032 0.000 1.139 159 R CA 1.610 57.747 56.100 0.062 0.000 0.952 159 R CB -0.009 30.324 30.300 0.055 0.000 0.854 159 R HN 0.305 nan 8.270 nan 0.000 0.436 160 E N -0.242 119.971 120.200 0.022 0.000 2.072 160 E HA -0.145 4.214 4.350 0.015 0.000 0.190 160 E C 1.766 178.392 176.600 0.044 0.000 0.982 160 E CA 0.706 57.120 56.400 0.023 0.000 0.803 160 E CB -0.483 29.229 29.700 0.020 0.000 0.755 160 E HN 0.275 nan 8.360 nan 0.000 0.453 161 F N 1.650 121.504 119.950 -0.159 0.000 2.134 161 F HA -0.173 4.360 4.527 0.011 0.000 0.299 161 F C 2.273 177.983 175.800 -0.150 0.000 1.097 161 F CA 0.757 58.636 58.000 -0.203 0.000 1.264 161 F CB -0.358 38.411 39.000 -0.384 0.000 1.001 161 F HN -0.218 nan 8.300 nan 0.000 0.479 162 V N 0.519 120.384 119.914 -0.082 0.000 2.469 162 V HA -0.340 3.789 4.120 0.015 0.000 0.251 162 V C 2.357 178.381 176.094 -0.117 0.000 1.064 162 V CA 2.047 64.281 62.300 -0.111 0.000 1.066 162 V CB -0.696 31.130 31.823 0.004 0.000 0.667 162 V HN 0.296 nan 8.190 nan 0.000 0.461 163 K N -0.456 119.895 120.400 -0.080 0.000 2.057 163 K HA -0.093 4.236 4.320 0.015 0.000 0.207 163 K C 2.128 178.676 176.600 -0.086 0.000 1.049 163 K CA 1.207 57.466 56.287 -0.046 0.000 0.931 163 K CB -0.238 32.249 32.500 -0.021 0.000 0.714 163 K HN 0.357 nan 8.250 nan 0.000 0.440 164 L N 0.984 122.093 121.223 -0.191 0.000 2.141 164 L HA -0.137 4.212 4.340 0.015 0.000 0.209 164 L C 2.021 178.652 176.870 -0.397 0.000 1.094 164 L CA 0.945 55.635 54.840 -0.251 0.000 0.763 164 L CB -0.097 41.780 42.059 -0.304 0.000 0.908 164 L HN 0.226 nan 8.230 nan 0.000 0.437 165 L N -2.090 118.819 121.223 -0.523 0.000 2.341 165 L HA 0.057 4.406 4.340 0.015 0.000 0.214 165 L C 0.135 176.630 176.870 -0.626 0.000 1.115 165 L CA 0.238 54.692 54.840 -0.644 0.000 0.820 165 L CB -0.256 41.407 42.059 -0.660 0.000 0.944 165 L HN 0.376 nan 8.230 nan 0.000 0.452 166 H N 0.000 119.027 119.070 -0.072 0.000 2.539 166 H HA 0.000 4.563 4.556 0.012 0.000 0.296 166 H CA 0.000 56.039 56.048 -0.015 0.000 1.023 166 H CB 0.000 29.770 29.762 0.014 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496