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 2olp_1_A DATA FIRST_RESID 1 DATA SEQUENCE TTLTNPQKAA IRSSWSKFMD NGVSNGQGFY MDLFKAHPET LTPFKSLFGG DATA SEQUENCE LTLAQLQDNP KMKAQSLVFC NGMSSFVDHL DDNDMLVVLI QKMAKLHNNR DATA SEQUENCE GIRASDLRTA YDILIHYMED HNHMVGGAKD AWEVFVGFIC KTLGDYMKEL DATA SEQUENCE S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.574 174.700 -0.210 0.000 1.109 1 T CA 0.000 61.747 62.100 -0.589 0.000 1.349 1 T CB 0.000 68.445 68.868 -0.704 0.000 0.612 2 T N 1.282 115.742 114.554 -0.156 0.000 7.013 2 T HA -0.141 4.207 4.350 -0.003 0.000 0.288 2 T C 0.004 174.638 174.700 -0.110 0.000 2.146 2 T CA 0.977 63.022 62.100 -0.092 0.000 3.498 2 T CB -1.544 67.300 68.868 -0.038 0.000 1.517 2 T HN 0.439 nan 8.240 nan 0.000 1.113 3 L N 2.948 124.070 121.223 -0.167 0.000 2.367 3 L HA 0.386 4.725 4.340 -0.003 0.000 0.275 3 L C 1.440 178.222 176.870 -0.148 0.000 1.129 3 L CA -0.251 54.487 54.840 -0.169 0.000 0.839 3 L CB 0.877 42.782 42.059 -0.257 0.000 1.133 3 L HN 0.317 nan 8.230 nan 0.000 0.453 4 T N -1.174 113.312 114.554 -0.113 0.000 2.788 4 T HA 0.140 4.488 4.350 -0.003 0.000 0.287 4 T C 1.126 175.761 174.700 -0.108 0.000 1.007 4 T CA -0.769 61.274 62.100 -0.094 0.000 1.005 4 T CB 0.803 69.632 68.868 -0.065 0.000 1.012 4 T HN 0.472 nan 8.240 nan 0.000 0.530 5 N N 1.730 120.375 118.700 -0.091 0.000 2.043 5 N HA -0.035 4.703 4.740 -0.003 0.000 0.193 5 N C -0.904 174.553 175.510 -0.087 0.000 1.037 5 N CA 1.239 54.234 53.050 -0.093 0.000 0.851 5 N CB -1.804 36.640 38.487 -0.073 0.000 1.027 5 N HN 0.558 nan 8.380 nan 0.000 0.422 6 P HA -0.103 nan 4.420 nan 0.000 0.216 6 P C 1.402 178.664 177.300 -0.064 0.000 1.150 6 P CA 1.318 64.387 63.100 -0.052 0.000 0.837 6 P CB -0.016 31.664 31.700 -0.033 0.000 0.786 7 Q N -0.109 119.642 119.800 -0.082 0.000 2.061 7 Q HA -0.187 4.151 4.340 -0.003 0.000 0.204 7 Q C 2.113 178.005 176.000 -0.179 0.000 0.984 7 Q CA 1.567 57.306 55.803 -0.107 0.000 0.846 7 Q CB -0.402 28.268 28.738 -0.112 0.000 0.902 7 Q HN 0.333 nan 8.270 nan 0.000 0.421 8 K N 0.255 120.528 120.400 -0.212 0.000 2.057 8 K HA -0.121 4.197 4.320 -0.003 0.000 0.207 8 K C 2.118 178.592 176.600 -0.210 0.000 1.049 8 K CA 1.150 57.267 56.287 -0.283 0.000 0.931 8 K CB -0.197 32.143 32.500 -0.267 0.000 0.714 8 K HN 0.142 nan 8.250 nan 0.000 0.440 9 A N 1.582 124.323 122.820 -0.132 0.000 1.902 9 A HA -0.121 4.197 4.320 -0.003 0.000 0.217 9 A C 2.379 179.938 177.584 -0.043 0.000 1.181 9 A CA 1.841 53.831 52.037 -0.077 0.000 0.623 9 A CB -0.671 18.298 19.000 -0.051 0.000 0.818 9 A HN 0.338 nan 8.150 nan 0.000 0.443 10 A N -0.192 122.605 122.820 -0.039 0.000 1.933 10 A HA -0.046 4.272 4.320 -0.003 0.000 0.218 10 A C 2.095 179.711 177.584 0.053 0.000 1.175 10 A CA 1.438 53.491 52.037 0.027 0.000 0.628 10 A CB -0.560 18.465 19.000 0.041 0.000 0.814 10 A HN 0.503 nan 8.150 nan 0.000 0.444 11 I N -0.792 119.709 120.570 -0.115 0.000 2.179 11 I HA -0.275 3.893 4.170 -0.003 0.000 0.242 11 I C 2.766 178.892 176.117 0.015 0.000 1.088 11 I CA 1.347 62.492 61.300 -0.259 0.000 1.357 11 I CB -0.345 37.203 38.000 -0.754 0.000 1.051 11 I HN 0.288 nan 8.210 nan 0.000 0.409 12 R N 0.082 120.559 120.500 -0.040 0.000 2.083 12 R HA -0.190 4.148 4.340 -0.003 0.000 0.237 12 R C 2.549 178.948 176.300 0.165 0.000 1.137 12 R CA 1.862 58.004 56.100 0.071 0.000 0.951 12 R CB -0.642 29.655 30.300 -0.005 0.000 0.851 12 R HN 0.323 nan 8.270 nan 0.000 0.434 13 S N 0.604 116.380 115.700 0.127 0.000 2.356 13 S HA -0.143 4.325 4.470 -0.003 0.000 0.223 13 S C 2.104 176.822 174.600 0.198 0.000 1.032 13 S CA 1.803 60.082 58.200 0.132 0.000 1.005 13 S CB -0.157 63.102 63.200 0.099 0.000 0.867 13 S HN 0.475 nan 8.310 nan 0.000 0.449 14 S N 0.157 116.040 115.700 0.304 0.000 2.387 14 S HA -0.065 4.403 4.470 -0.003 0.000 0.226 14 S C 1.826 176.681 174.600 0.424 0.000 1.026 14 S CA 0.695 59.122 58.200 0.379 0.000 0.972 14 S CB -1.142 62.368 63.200 0.517 0.000 0.814 14 S HN 0.805 nan 8.310 nan 0.000 0.477 15 W N 2.112 123.625 121.300 0.355 0.000 2.363 15 W HA -0.108 4.551 4.660 -0.002 0.000 0.296 15 W C 2.565 179.192 176.519 0.180 0.000 1.212 15 W CA 1.287 58.807 57.345 0.291 0.000 1.260 15 W CB -0.360 29.292 29.460 0.320 0.000 1.131 15 W HN 0.492 nan 8.180 nan 0.000 0.530 16 S N 0.715 116.481 115.700 0.111 0.000 2.382 16 S HA -0.190 4.278 4.470 -0.003 0.000 0.228 16 S C 1.764 176.296 174.600 -0.113 0.000 1.027 16 S CA 1.628 59.810 58.200 -0.029 0.000 0.991 16 S CB -0.232 62.994 63.200 0.044 0.000 0.823 16 S HN 0.280 nan 8.310 nan 0.000 0.469 17 K N -0.285 120.071 120.400 -0.073 0.000 2.097 17 K HA -0.045 4.273 4.320 -0.003 0.000 0.205 17 K C 1.827 178.152 176.600 -0.458 0.000 1.050 17 K CA 1.437 57.632 56.287 -0.154 0.000 0.938 17 K CB -0.390 32.100 32.500 -0.016 0.000 0.718 17 K HN 0.495 nan 8.250 nan 0.000 0.442 18 F N 1.540 121.002 119.950 -0.813 0.000 2.126 18 F HA -0.218 4.308 4.527 -0.003 0.000 0.299 18 F C 2.016 177.405 175.800 -0.684 0.000 1.096 18 F CA 1.272 58.684 58.000 -0.980 0.000 1.255 18 F CB 0.039 38.544 39.000 -0.824 0.000 0.997 18 F HN -0.071 nan 8.300 nan 0.000 0.479 19 M N 0.146 119.492 119.600 -0.423 0.000 2.557 19 M HA -0.139 4.339 4.480 -0.003 0.000 0.259 19 M C 1.280 177.453 176.300 -0.212 0.000 1.086 19 M CA 0.916 56.026 55.300 -0.317 0.000 1.096 19 M CB -1.263 31.147 32.600 -0.316 0.000 1.424 19 M HN 0.133 nan 8.290 nan 0.000 0.488 20 D N 1.088 121.359 120.400 -0.215 0.000 2.218 20 D HA -0.072 4.566 4.640 -0.003 0.000 0.204 20 D C 0.498 176.717 176.300 -0.135 0.000 0.976 20 D CA 0.944 54.861 54.000 -0.139 0.000 0.853 20 D CB 0.047 40.781 40.800 -0.109 0.000 0.939 20 D HN 0.397 nan 8.370 nan 0.000 0.481 21 N N -0.326 118.251 118.700 -0.206 0.000 2.672 21 N HA 0.135 4.873 4.740 -0.003 0.000 0.295 21 N C 1.027 176.375 175.510 -0.270 0.000 1.924 21 N CA -0.072 52.868 53.050 -0.183 0.000 0.851 21 N CB 1.414 39.812 38.487 -0.149 0.000 1.281 21 N HN -0.004 nan 8.380 nan 0.000 0.494 22 G N 0.193 108.867 108.800 -0.211 0.000 2.433 22 G HA2 -0.175 3.783 3.960 -0.003 0.000 0.216 22 G HA3 -0.175 3.783 3.960 -0.003 0.000 0.216 22 G C 1.437 176.292 174.900 -0.075 0.000 1.186 22 G CA 0.754 45.751 45.100 -0.172 0.000 0.779 22 G HN 0.212 nan 8.290 nan 0.000 0.543 23 V N 0.782 120.689 119.914 -0.013 0.000 2.343 23 V HA -0.173 3.945 4.120 -0.003 0.000 0.247 23 V C 3.028 179.115 176.094 -0.011 0.000 1.051 23 V CA 2.243 64.567 62.300 0.041 0.000 1.036 23 V CB -0.385 31.468 31.823 0.050 0.000 0.654 23 V HN 0.485 nan 8.190 nan 0.000 0.451 24 S N 0.240 115.896 115.700 -0.074 0.000 2.368 24 S HA -0.181 4.287 4.470 -0.003 0.000 0.224 24 S C 1.920 176.423 174.600 -0.163 0.000 1.029 24 S CA 1.591 59.738 58.200 -0.088 0.000 0.988 24 S CB -0.405 62.749 63.200 -0.077 0.000 0.838 24 S HN 0.639 nan 8.310 nan 0.000 0.462 25 N N 1.236 119.734 118.700 -0.336 0.000 2.188 25 N HA -0.008 4.730 4.740 -0.003 0.000 0.184 25 N C 1.888 177.082 175.510 -0.527 0.000 1.018 25 N CA 1.209 53.888 53.050 -0.618 0.000 0.858 25 N CB -1.183 36.483 38.487 -1.370 0.000 0.989 25 N HN 0.537 nan 8.380 nan 0.000 0.426 26 G N 1.236 109.959 108.800 -0.128 0.000 2.440 26 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.218 26 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.218 26 G C 1.469 176.402 174.900 0.055 0.000 1.154 26 G CA 0.569 45.768 45.100 0.166 0.000 0.767 26 G HN 0.379 nan 8.290 nan 0.000 0.552 27 Q N 0.021 119.846 119.800 0.041 0.000 2.096 27 Q HA -0.055 4.284 4.340 -0.003 0.000 0.204 27 Q C 2.867 178.804 176.000 -0.105 0.000 0.982 27 Q CA 1.159 56.975 55.803 0.022 0.000 0.850 27 Q CB -0.445 28.285 28.738 -0.012 0.000 0.901 27 Q HN 0.460 nan 8.270 nan 0.000 0.422 28 G N 0.748 109.438 108.800 -0.183 0.000 2.422 28 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.218 28 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.218 28 G C 1.191 175.878 174.900 -0.354 0.000 1.146 28 G CA 0.597 45.604 45.100 -0.155 0.000 0.769 28 G HN 0.358 nan 8.290 nan 0.000 0.547 29 F N 0.907 120.327 119.950 -0.883 0.000 2.065 29 F HA -0.152 4.372 4.527 -0.004 0.000 0.298 29 F C 2.416 177.843 175.800 -0.622 0.000 1.112 29 F CA 1.418 58.952 58.000 -0.778 0.000 1.212 29 F CB -0.588 37.917 39.000 -0.824 0.000 0.975 29 F HN 0.229 nan 8.300 nan 0.000 0.476 30 Y N -0.477 119.235 120.300 -0.980 0.000 2.224 30 Y HA -0.271 4.277 4.550 -0.003 0.000 0.289 30 Y C 2.563 177.817 175.900 -1.076 0.000 1.146 30 Y CA 1.300 58.621 58.100 -1.297 0.000 1.182 30 Y CB -0.350 37.547 38.460 -0.937 0.000 0.983 30 Y HN 0.076 nan 8.280 nan 0.000 0.524 31 M N -0.304 119.060 119.600 -0.393 0.000 2.117 31 M HA -0.221 4.257 4.480 -0.003 0.000 0.262 31 M C 1.470 177.674 176.300 -0.160 0.000 1.065 31 M CA 1.526 56.720 55.300 -0.176 0.000 1.114 31 M CB -1.019 31.542 32.600 -0.065 0.000 1.361 31 M HN 0.216 nan 8.290 nan 0.000 0.408 32 D N 0.522 120.818 120.400 -0.173 0.000 2.104 32 D HA -0.140 4.498 4.640 -0.003 0.000 0.194 32 D C 2.006 178.208 176.300 -0.163 0.000 0.994 32 D CA 0.892 54.847 54.000 -0.075 0.000 0.830 32 D CB -0.365 40.479 40.800 0.072 0.000 0.959 32 D HN 0.184 nan 8.370 nan 0.000 0.452 33 L N -0.156 120.814 121.223 -0.421 0.000 2.012 33 L HA -0.162 4.176 4.340 -0.003 0.000 0.210 33 L C 1.883 178.707 176.870 -0.077 0.000 1.073 33 L CA 1.644 56.274 54.840 -0.350 0.000 0.748 33 L CB -0.593 40.994 42.059 -0.787 0.000 0.891 33 L HN -0.069 nan 8.230 nan 0.000 0.431 34 F N -0.087 119.809 119.950 -0.090 0.000 2.325 34 F HA -0.040 4.485 4.527 -0.003 0.000 0.299 34 F C 2.328 178.104 175.800 -0.040 0.000 1.090 34 F CA 0.832 58.810 58.000 -0.037 0.000 1.392 34 F CB -0.871 38.087 39.000 -0.070 0.000 1.053 34 F HN 0.113 nan 8.300 nan 0.000 0.521 35 K N -0.030 120.429 120.400 0.098 0.000 2.062 35 K HA 0.028 4.347 4.320 -0.003 0.000 0.205 35 K C 2.304 178.879 176.600 -0.043 0.000 1.051 35 K CA 1.130 57.433 56.287 0.027 0.000 0.941 35 K CB -0.366 32.139 32.500 0.008 0.000 0.719 35 K HN 0.157 nan 8.250 nan 0.000 0.440 36 A N 0.928 123.678 122.820 -0.116 0.000 1.930 36 A HA -0.068 4.250 4.320 -0.003 0.000 0.215 36 A C 0.531 177.775 177.584 -0.567 0.000 1.176 36 A CA 0.924 52.756 52.037 -0.342 0.000 0.632 36 A CB -0.071 18.695 19.000 -0.390 0.000 0.819 36 A HN 0.251 nan 8.150 nan 0.000 0.445 37 H N -1.542 117.565 119.070 0.062 0.000 2.448 37 H HA 0.238 4.792 4.556 -0.003 0.000 0.237 37 H C -2.347 173.055 175.328 0.123 0.000 1.391 37 H CA -1.698 54.398 56.048 0.082 0.000 1.477 37 H CB 0.656 30.467 29.762 0.082 0.000 1.520 37 H HN 0.226 nan 8.280 nan 0.000 0.502 38 P HA -0.166 nan 4.420 nan 0.000 0.225 38 P C 1.701 179.083 177.300 0.136 0.000 1.148 38 P CA 0.962 64.142 63.100 0.133 0.000 0.779 38 P CB 0.427 32.167 31.700 0.068 0.000 0.780 39 E N 0.088 120.378 120.200 0.151 0.000 2.338 39 E HA -0.143 4.205 4.350 -0.003 0.000 0.197 39 E C 1.232 177.928 176.600 0.161 0.000 1.007 39 E CA 1.717 58.191 56.400 0.124 0.000 0.849 39 E CB -1.536 28.229 29.700 0.108 0.000 0.774 39 E HN 0.302 nan 8.360 nan 0.000 0.506 40 T N -1.010 113.694 114.554 0.251 0.000 3.072 40 T HA 0.050 4.399 4.350 -0.003 0.000 0.266 40 T C 2.004 176.960 174.700 0.428 0.000 1.127 40 T CA 0.278 62.591 62.100 0.355 0.000 1.107 40 T CB -0.315 68.822 68.868 0.448 0.000 0.910 40 T HN 0.114 nan 8.240 nan 0.000 0.513 41 L N 0.887 122.223 121.223 0.188 0.000 2.291 41 L HA 0.004 4.342 4.340 -0.003 0.000 0.214 41 L C 2.904 179.815 176.870 0.067 0.000 1.120 41 L CA 0.980 55.772 54.840 -0.080 0.000 0.799 41 L CB -0.639 41.256 42.059 -0.272 0.000 0.925 41 L HN 0.319 nan 8.230 nan 0.000 0.446 42 T N -0.079 114.521 114.554 0.076 0.000 2.708 42 T HA -0.096 4.252 4.350 -0.003 0.000 0.266 42 T C -0.458 174.251 174.700 0.015 0.000 1.037 42 T CA 1.173 63.296 62.100 0.039 0.000 1.146 42 T CB -1.057 67.829 68.868 0.030 0.000 0.865 42 T HN 0.232 nan 8.240 nan 0.000 0.435 43 P HA 0.009 nan 4.420 nan 0.000 0.221 43 P C 0.640 177.780 177.300 -0.267 0.000 1.145 43 P CA 0.780 63.794 63.100 -0.144 0.000 0.795 43 P CB -0.240 31.343 31.700 -0.194 0.000 0.775 44 F N -0.400 119.525 119.950 -0.042 0.000 2.804 44 F HA 0.126 4.651 4.527 -0.003 0.000 0.303 44 F C 2.062 177.790 175.800 -0.120 0.000 1.154 44 F CA 0.391 58.317 58.000 -0.123 0.000 1.401 44 F CB -0.479 38.483 39.000 -0.063 0.000 1.106 44 F HN -0.139 nan 8.300 nan 0.000 0.568 45 K N -0.074 120.347 120.400 0.036 0.000 2.063 45 K HA -0.206 4.112 4.320 -0.003 0.000 0.208 45 K C 2.527 179.129 176.600 0.002 0.000 1.048 45 K CA 1.610 57.910 56.287 0.022 0.000 0.928 45 K CB -0.268 32.230 32.500 -0.002 0.000 0.713 45 K HN 0.178 nan 8.250 nan 0.000 0.442 46 S N 0.272 115.947 115.700 -0.041 0.000 2.368 46 S HA -0.142 4.326 4.470 -0.003 0.000 0.225 46 S C 1.847 176.417 174.600 -0.051 0.000 1.030 46 S CA 1.255 59.424 58.200 -0.051 0.000 0.999 46 S CB -0.230 62.922 63.200 -0.080 0.000 0.844 46 S HN 0.382 nan 8.310 nan 0.000 0.459 47 L N -0.424 120.737 121.223 -0.103 0.000 2.102 47 L HA 0.357 4.695 4.340 -0.003 0.000 0.202 47 L C 1.154 178.022 176.870 -0.004 0.000 1.076 47 L CA 1.769 56.508 54.840 -0.168 0.000 0.761 47 L CB -0.387 41.403 42.059 -0.450 0.000 0.921 47 L HN 0.344 nan 8.230 nan 0.000 0.444 48 F N -1.080 118.893 119.950 0.038 0.000 2.682 48 F HA 0.406 4.931 4.527 -0.003 0.000 0.308 48 F C 2.130 177.898 175.800 -0.054 0.000 1.093 48 F CA -0.104 57.876 58.000 -0.034 0.000 1.244 48 F CB -1.078 37.855 39.000 -0.111 0.000 1.052 48 F HN 0.044 nan 8.300 nan 0.000 0.573 49 G N 0.123 109.003 108.800 0.133 0.000 2.470 49 G HA2 -0.133 3.825 3.960 -0.003 0.000 0.220 49 G HA3 -0.133 3.825 3.960 -0.003 0.000 0.220 49 G C 1.830 176.751 174.900 0.035 0.000 1.121 49 G CA 0.903 46.038 45.100 0.057 0.000 0.766 49 G HN 0.466 nan 8.290 nan 0.000 0.553 50 G N -0.444 108.385 108.800 0.048 0.000 3.233 50 G HA2 0.459 4.417 3.960 -0.003 0.000 0.227 50 G HA3 0.459 4.417 3.960 -0.003 0.000 0.227 50 G C 0.110 175.019 174.900 0.015 0.000 1.175 50 G CA -0.326 44.790 45.100 0.026 0.000 0.781 50 G HN 0.330 nan 8.290 nan 0.000 0.542 51 L N 1.030 122.258 121.223 0.008 0.000 2.401 51 L HA 0.433 4.771 4.340 -0.003 0.000 0.266 51 L C 0.494 177.327 176.870 -0.062 0.000 0.991 51 L CA -1.019 53.804 54.840 -0.028 0.000 0.818 51 L CB 2.431 44.464 42.059 -0.044 0.000 1.321 51 L HN 0.087 nan 8.230 nan 0.000 0.413 52 T N -1.349 113.167 114.554 -0.064 0.000 2.816 52 T HA 0.219 4.567 4.350 -0.003 0.000 0.282 52 T C 1.005 175.643 174.700 -0.103 0.000 0.993 52 T CA -0.631 61.426 62.100 -0.072 0.000 0.994 52 T CB 1.109 69.947 68.868 -0.050 0.000 1.025 52 T HN 0.383 nan 8.240 nan 0.000 0.529 53 L N 1.446 122.612 121.223 -0.095 0.000 2.042 53 L HA 0.059 4.397 4.340 -0.003 0.000 0.210 53 L C 2.850 179.673 176.870 -0.079 0.000 1.076 53 L CA 2.306 57.091 54.840 -0.092 0.000 0.749 53 L CB -1.483 40.547 42.059 -0.049 0.000 0.893 53 L HN 0.976 nan 8.230 nan 0.000 0.432 54 A N -1.804 120.980 122.820 -0.059 0.000 2.067 54 A HA -0.196 4.122 4.320 -0.003 0.000 0.219 54 A C 2.104 179.653 177.584 -0.058 0.000 1.158 54 A CA 1.353 53.361 52.037 -0.048 0.000 0.661 54 A CB -0.373 18.606 19.000 -0.034 0.000 0.801 54 A HN 0.618 nan 8.150 nan 0.000 0.452 55 Q N -0.735 119.020 119.800 -0.074 0.000 2.408 55 Q HA 0.233 4.571 4.340 -0.003 0.000 0.205 55 Q C 1.669 177.605 176.000 -0.107 0.000 0.919 55 Q CA 0.153 55.912 55.803 -0.073 0.000 0.932 55 Q CB -0.024 28.678 28.738 -0.061 0.000 1.058 55 Q HN 0.647 nan 8.270 nan 0.000 0.517 56 L N 0.318 121.444 121.223 -0.161 0.000 2.056 56 L HA -0.126 4.212 4.340 -0.003 0.000 0.207 56 L C 1.208 177.973 176.870 -0.175 0.000 1.078 56 L CA 0.440 55.126 54.840 -0.256 0.000 0.749 56 L CB -0.195 41.630 42.059 -0.390 0.000 0.901 56 L HN 0.226 nan 8.230 nan 0.000 0.433 57 Q N 0.986 120.717 119.800 -0.115 0.000 2.263 57 Q HA -0.111 4.227 4.340 -0.003 0.000 0.289 57 Q C 0.022 175.990 176.000 -0.053 0.000 1.061 57 Q CA 0.625 56.383 55.803 -0.075 0.000 0.927 57 Q CB 0.107 28.816 28.738 -0.049 0.000 1.154 57 Q HN 0.185 nan 8.270 nan 0.000 0.378 58 D N 1.218 121.595 120.400 -0.038 0.000 3.077 58 D HA -0.253 4.385 4.640 -0.003 0.000 0.217 58 D C -0.533 175.759 176.300 -0.014 0.000 1.162 58 D CA 0.983 54.972 54.000 -0.018 0.000 0.943 58 D CB -1.215 39.577 40.800 -0.014 0.000 1.122 58 D HN 0.725 nan 8.370 nan 0.000 0.413 59 N N 1.038 119.721 118.700 -0.028 0.000 2.518 59 N HA 0.044 4.782 4.740 -0.003 0.000 0.266 59 N C -1.376 174.149 175.510 0.025 0.000 1.196 59 N CA -1.024 52.020 53.050 -0.009 0.000 0.947 59 N CB 1.540 40.010 38.487 -0.029 0.000 1.098 59 N HN -0.109 nan 8.380 nan 0.000 0.450 60 P HA -0.135 nan 4.420 nan 0.000 0.218 60 P C 0.655 178.008 177.300 0.087 0.000 1.148 60 P CA 1.537 64.669 63.100 0.054 0.000 0.822 60 P CB 0.331 32.058 31.700 0.045 0.000 0.784 61 K N -1.064 119.408 120.400 0.120 0.000 2.097 61 K HA -0.097 4.221 4.320 -0.003 0.000 0.205 61 K C 2.154 178.935 176.600 0.302 0.000 1.050 61 K CA 1.346 57.753 56.287 0.200 0.000 0.938 61 K CB -0.436 32.234 32.500 0.283 0.000 0.718 61 K HN 0.078 nan 8.250 nan 0.000 0.442 62 M N 1.612 121.349 119.600 0.230 0.000 2.236 62 M HA -0.063 4.415 4.480 -0.003 0.000 0.266 62 M C 1.481 177.850 176.300 0.116 0.000 1.070 62 M CA 1.653 57.039 55.300 0.144 0.000 1.137 62 M CB 0.087 32.599 32.600 -0.146 0.000 1.378 62 M HN -0.121 nan 8.290 nan 0.000 0.426 63 K N 0.020 120.474 120.400 0.090 0.000 2.063 63 K HA -0.094 4.224 4.320 -0.003 0.000 0.208 63 K C 2.013 178.687 176.600 0.123 0.000 1.048 63 K CA 1.522 57.864 56.287 0.092 0.000 0.928 63 K CB -0.472 32.066 32.500 0.064 0.000 0.713 63 K HN 0.478 nan 8.250 nan 0.000 0.442 64 A N 1.226 124.119 122.820 0.122 0.000 1.898 64 A HA -0.233 4.085 4.320 -0.003 0.000 0.216 64 A C 2.166 179.844 177.584 0.157 0.000 1.181 64 A CA 1.612 53.723 52.037 0.122 0.000 0.620 64 A CB -0.488 18.570 19.000 0.097 0.000 0.819 64 A HN 0.240 nan 8.150 nan 0.000 0.442 65 Q N 0.236 120.136 119.800 0.167 0.000 2.084 65 Q HA -0.131 4.207 4.340 -0.003 0.000 0.202 65 Q C 2.243 178.443 176.000 0.332 0.000 0.978 65 Q CA 2.257 58.172 55.803 0.187 0.000 0.844 65 Q CB -0.631 28.152 28.738 0.074 0.000 0.898 65 Q HN 0.555 nan 8.270 nan 0.000 0.426 66 S N -0.800 115.099 115.700 0.331 0.000 2.359 66 S HA -0.159 4.309 4.470 -0.003 0.000 0.224 66 S C 1.780 176.637 174.600 0.427 0.000 1.035 66 S CA 1.335 59.811 58.200 0.459 0.000 1.018 66 S CB -0.506 62.876 63.200 0.303 0.000 0.876 66 S HN 0.478 nan 8.310 nan 0.000 0.448 67 L N 2.307 123.701 121.223 0.285 0.000 2.017 67 L HA -0.023 4.315 4.340 -0.003 0.000 0.208 67 L C 2.469 179.484 176.870 0.242 0.000 1.073 67 L CA 2.309 57.288 54.840 0.232 0.000 0.745 67 L CB -0.832 41.321 42.059 0.156 0.000 0.894 67 L HN 0.399 nan 8.230 nan 0.000 0.432 68 V N -2.941 117.120 119.914 0.245 0.000 2.548 68 V HA -0.214 3.904 4.120 -0.003 0.000 0.249 68 V C 2.380 178.614 176.094 0.234 0.000 1.055 68 V CA 1.627 64.048 62.300 0.202 0.000 1.065 68 V CB -1.542 30.384 31.823 0.173 0.000 0.681 68 V HN 0.476 nan 8.190 nan 0.000 0.462 69 F N 1.077 121.161 119.950 0.224 0.000 2.102 69 F HA -0.159 4.367 4.527 -0.003 0.000 0.298 69 F C 2.432 178.318 175.800 0.143 0.000 1.105 69 F CA 2.065 60.189 58.000 0.207 0.000 1.239 69 F CB -0.758 38.455 39.000 0.356 0.000 0.991 69 F HN 0.226 nan 8.300 nan 0.000 0.474 70 C N 1.035 120.531 119.300 0.327 0.000 2.429 70 C HA -0.185 4.273 4.460 -0.003 0.000 0.277 70 C C 2.591 177.673 174.990 0.155 0.000 1.262 70 C CA 1.407 60.623 59.018 0.329 0.000 1.733 70 C CB -1.479 26.503 27.740 0.403 0.000 2.010 70 C HN 0.557 nan 8.230 nan 0.000 0.483 71 N N 0.816 119.574 118.700 0.097 0.000 2.188 71 N HA -0.059 4.680 4.740 -0.003 0.000 0.184 71 N C 1.900 177.347 175.510 -0.106 0.000 1.018 71 N CA 1.663 54.737 53.050 0.041 0.000 0.858 71 N CB -0.854 37.668 38.487 0.058 0.000 0.989 71 N HN 0.609 nan 8.380 nan 0.000 0.426 72 G N 1.517 110.180 108.800 -0.228 0.000 2.480 72 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.216 72 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.216 72 G C 1.493 175.829 174.900 -0.941 0.000 1.200 72 G CA 0.742 45.531 45.100 -0.518 0.000 0.782 72 G HN 0.121 nan 8.290 nan 0.000 0.554 73 M N 1.149 120.195 119.600 -0.923 0.000 2.117 73 M HA -0.037 4.441 4.480 -0.003 0.000 0.262 73 M C 2.828 178.705 176.300 -0.706 0.000 1.065 73 M CA 1.165 55.848 55.300 -1.028 0.000 1.114 73 M CB -1.261 30.533 32.600 -1.343 0.000 1.361 73 M HN 0.202 nan 8.290 nan 0.000 0.408 74 S N 1.081 116.613 115.700 -0.280 0.000 2.370 74 S HA -0.138 4.330 4.470 -0.003 0.000 0.226 74 S C 2.049 176.663 174.600 0.023 0.000 1.033 74 S CA 1.881 60.114 58.200 0.055 0.000 1.011 74 S CB -0.446 62.933 63.200 0.298 0.000 0.852 74 S HN 0.694 nan 8.310 nan 0.000 0.457 75 S N 1.325 117.014 115.700 -0.019 0.000 2.399 75 S HA -0.087 4.382 4.470 -0.003 0.000 0.231 75 S C 1.614 176.429 174.600 0.358 0.000 1.022 75 S CA 1.004 59.295 58.200 0.151 0.000 0.983 75 S CB -0.643 62.596 63.200 0.064 0.000 0.803 75 S HN 0.358 nan 8.310 nan 0.000 0.480 76 F N 1.857 121.827 119.950 0.034 0.000 2.098 76 F HA 0.131 4.657 4.527 -0.003 0.000 0.294 76 F C 2.743 178.614 175.800 0.120 0.000 1.107 76 F CA -0.308 57.749 58.000 0.095 0.000 1.234 76 F CB -1.490 37.538 39.000 0.047 0.000 1.002 76 F HN 0.083 nan 8.300 nan 0.000 0.472 77 V N 0.457 120.474 119.914 0.171 0.000 2.332 77 V HA -0.271 3.847 4.120 -0.003 0.000 0.248 77 V C 1.775 177.830 176.094 -0.064 0.000 1.055 77 V CA 2.075 64.337 62.300 -0.064 0.000 1.038 77 V CB -0.645 31.076 31.823 -0.170 0.000 0.651 77 V HN 0.192 nan 8.190 nan 0.000 0.450 78 D N -1.045 119.366 120.400 0.019 0.000 2.378 78 D HA -0.079 4.559 4.640 -0.003 0.000 0.222 78 D C 1.130 177.212 176.300 -0.363 0.000 0.980 78 D CA 0.936 54.865 54.000 -0.118 0.000 0.907 78 D CB -0.209 40.535 40.800 -0.093 0.000 0.899 78 D HN 0.625 nan 8.370 nan 0.000 0.527 79 H N -0.974 118.089 119.070 -0.012 0.000 2.510 79 H HA 0.303 4.857 4.556 -0.003 0.000 0.266 79 H C 1.556 176.830 175.328 -0.090 0.000 1.146 79 H CA -0.173 55.860 56.048 -0.026 0.000 0.993 79 H CB 0.135 29.910 29.762 0.023 0.000 1.727 79 H HN -0.043 nan 8.280 nan 0.000 0.590 80 L N -0.058 121.084 121.223 -0.135 0.000 2.187 80 L HA -0.140 4.198 4.340 -0.003 0.000 0.213 80 L C 0.746 177.493 176.870 -0.204 0.000 1.100 80 L CA 1.262 55.945 54.840 -0.261 0.000 0.765 80 L CB 0.118 41.932 42.059 -0.408 0.000 0.904 80 L HN 0.308 nan 8.230 nan 0.000 0.437 81 D N -1.239 119.072 120.400 -0.148 0.000 2.424 81 D HA 0.049 4.687 4.640 -0.003 0.000 0.220 81 D C -0.034 176.227 176.300 -0.066 0.000 1.150 81 D CA 0.386 54.315 54.000 -0.117 0.000 0.831 81 D CB 0.353 41.085 40.800 -0.113 0.000 0.981 81 D HN 0.084 nan 8.370 nan 0.000 0.500 82 D N 0.027 120.414 120.400 -0.021 0.000 2.735 82 D HA 0.098 4.736 4.640 -0.003 0.000 0.291 82 D C 0.628 176.960 176.300 0.054 0.000 1.205 82 D CA -0.319 53.707 54.000 0.043 0.000 0.777 82 D CB -0.046 40.836 40.800 0.136 0.000 1.234 82 D HN -0.314 nan 8.370 nan 0.000 0.520 83 N N 0.501 119.200 118.700 -0.002 0.000 2.309 83 N HA -0.105 4.633 4.740 -0.003 0.000 0.182 83 N C 1.011 176.535 175.510 0.024 0.000 1.018 83 N CA 0.720 53.773 53.050 0.005 0.000 0.876 83 N CB 0.227 38.692 38.487 -0.037 0.000 0.972 83 N HN 0.354 nan 8.380 nan 0.000 0.434 84 D N 0.160 120.566 120.400 0.010 0.000 2.104 84 D HA -0.145 4.493 4.640 -0.003 0.000 0.194 84 D C 1.850 178.137 176.300 -0.022 0.000 0.994 84 D CA 1.054 55.052 54.000 -0.002 0.000 0.830 84 D CB -0.144 40.655 40.800 -0.002 0.000 0.959 84 D HN 0.330 nan 8.370 nan 0.000 0.452 85 M N -0.023 119.565 119.600 -0.020 0.000 2.156 85 M HA -0.061 4.417 4.480 -0.003 0.000 0.264 85 M C 2.376 178.601 176.300 -0.124 0.000 1.067 85 M CA 0.621 55.866 55.300 -0.091 0.000 1.131 85 M CB -0.118 32.389 32.600 -0.154 0.000 1.368 85 M HN 0.031 nan 8.290 nan 0.000 0.416 86 L N 0.147 121.339 121.223 -0.052 0.000 2.042 86 L HA -0.221 4.117 4.340 -0.003 0.000 0.210 86 L C 2.232 179.034 176.870 -0.115 0.000 1.076 86 L CA 1.298 56.116 54.840 -0.036 0.000 0.749 86 L CB -0.145 41.956 42.059 0.069 0.000 0.893 86 L HN 0.086 nan 8.230 nan 0.000 0.432 87 V N -0.663 119.211 119.914 -0.067 0.000 2.358 87 V HA -0.250 3.868 4.120 -0.003 0.000 0.246 87 V C 2.495 178.468 176.094 -0.201 0.000 1.047 87 V CA 1.525 63.746 62.300 -0.131 0.000 1.035 87 V CB -0.081 31.701 31.823 -0.067 0.000 0.658 87 V HN 0.309 nan 8.190 nan 0.000 0.452 88 V N -0.114 119.705 119.914 -0.158 0.000 2.287 88 V HA -0.281 3.837 4.120 -0.003 0.000 0.248 88 V C 2.311 178.315 176.094 -0.149 0.000 1.053 88 V CA 2.064 64.265 62.300 -0.165 0.000 1.027 88 V CB -0.602 31.154 31.823 -0.112 0.000 0.646 88 V HN 0.443 nan 8.190 nan 0.000 0.447 89 L N -0.745 120.412 121.223 -0.109 0.000 2.046 89 L HA -0.188 4.150 4.340 -0.003 0.000 0.208 89 L C 2.364 179.249 176.870 0.025 0.000 1.077 89 L CA 1.682 56.531 54.840 0.015 0.000 0.747 89 L CB -0.509 41.621 42.059 0.118 0.000 0.896 89 L HN 0.260 nan 8.230 nan 0.000 0.432 90 I N -0.716 119.693 120.570 -0.269 0.000 2.226 90 I HA -0.303 3.865 4.170 -0.003 0.000 0.245 90 I C 2.616 178.608 176.117 -0.208 0.000 1.100 90 I CA 1.289 62.354 61.300 -0.391 0.000 1.374 90 I CB -0.258 37.373 38.000 -0.616 0.000 1.057 90 I HN 0.336 nan 8.210 nan 0.000 0.413 91 Q N 0.632 120.239 119.800 -0.322 0.000 2.124 91 Q HA -0.225 4.113 4.340 -0.003 0.000 0.202 91 Q C 2.195 178.043 176.000 -0.253 0.000 0.977 91 Q CA 1.396 56.873 55.803 -0.543 0.000 0.850 91 Q CB -0.088 28.012 28.738 -1.064 0.000 0.901 91 Q HN 0.434 nan 8.270 nan 0.000 0.429 92 K N 0.540 120.866 120.400 -0.124 0.000 2.063 92 K HA -0.149 4.169 4.320 -0.003 0.000 0.208 92 K C 2.067 178.731 176.600 0.107 0.000 1.048 92 K CA 1.461 57.755 56.287 0.012 0.000 0.928 92 K CB -0.159 32.355 32.500 0.023 0.000 0.713 92 K HN 0.248 nan 8.250 nan 0.000 0.442 93 M N 0.338 120.029 119.600 0.151 0.000 2.175 93 M HA -0.123 4.355 4.480 -0.003 0.000 0.264 93 M C 2.090 178.554 176.300 0.273 0.000 1.063 93 M CA 1.661 57.114 55.300 0.256 0.000 1.119 93 M CB -0.085 32.708 32.600 0.321 0.000 1.377 93 M HN 0.148 nan 8.290 nan 0.000 0.415 94 A N 0.967 123.891 122.820 0.173 0.000 1.877 94 A HA -0.237 4.081 4.320 -0.003 0.000 0.216 94 A C 2.154 179.887 177.584 0.250 0.000 1.186 94 A CA 2.197 54.357 52.037 0.205 0.000 0.620 94 A CB -0.761 18.389 19.000 0.251 0.000 0.822 94 A HN 0.649 nan 8.150 nan 0.000 0.443 95 K N -0.284 120.276 120.400 0.266 0.000 2.026 95 K HA -0.038 4.281 4.320 -0.003 0.000 0.208 95 K C 1.866 178.546 176.600 0.134 0.000 1.048 95 K CA 1.379 57.797 56.287 0.218 0.000 0.929 95 K CB -0.347 32.297 32.500 0.239 0.000 0.713 95 K HN 0.451 nan 8.250 nan 0.000 0.439 96 L N -0.021 121.282 121.223 0.133 0.000 2.083 96 L HA -0.190 4.149 4.340 -0.003 0.000 0.209 96 L C 2.234 179.087 176.870 -0.027 0.000 1.083 96 L CA 1.413 56.277 54.840 0.041 0.000 0.752 96 L CB -0.513 41.558 42.059 0.020 0.000 0.899 96 L HN 0.326 nan 8.230 nan 0.000 0.433 97 H N -1.481 117.615 119.070 0.044 0.000 2.403 97 H HA -0.099 4.455 4.556 -0.003 0.000 0.298 97 H C 2.099 177.436 175.328 0.015 0.000 1.059 97 H CA 1.303 57.366 56.048 0.026 0.000 1.363 97 H CB -0.113 29.681 29.762 0.052 0.000 1.410 97 H HN 0.259 nan 8.280 nan 0.000 0.528 98 N N 0.447 119.228 118.700 0.136 0.000 2.166 98 N HA -0.157 4.581 4.740 -0.003 0.000 0.186 98 N C 1.363 176.887 175.510 0.023 0.000 1.019 98 N CA 1.147 54.237 53.050 0.067 0.000 0.856 98 N CB -0.067 38.450 38.487 0.050 0.000 0.993 98 N HN 0.189 nan 8.380 nan 0.000 0.426 99 N N 0.293 119.000 118.700 0.011 0.000 2.272 99 N HA -0.121 4.617 4.740 -0.003 0.000 0.185 99 N C 0.873 176.362 175.510 -0.034 0.000 1.014 99 N CA 0.837 53.877 53.050 -0.016 0.000 0.870 99 N CB -0.132 38.340 38.487 -0.026 0.000 0.975 99 N HN 0.442 nan 8.380 nan 0.000 0.433 100 R N -0.551 119.922 120.500 -0.044 0.000 2.317 100 R HA 0.178 4.516 4.340 -0.003 0.000 0.208 100 R C 0.921 177.201 176.300 -0.034 0.000 0.914 100 R CA 0.432 56.493 56.100 -0.065 0.000 1.060 100 R CB 0.317 30.545 30.300 -0.120 0.000 1.015 100 R HN 0.145 nan 8.270 nan 0.000 0.498 101 G N 1.620 110.415 108.800 -0.009 0.000 2.143 101 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.248 101 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.248 101 G C 0.133 175.045 174.900 0.019 0.000 0.991 101 G CA -0.170 44.931 45.100 0.002 0.000 0.689 101 G HN 0.241 nan 8.290 nan 0.000 0.522 102 I N 0.872 121.467 120.570 0.041 0.000 2.395 102 I HA 0.380 4.548 4.170 -0.003 0.000 0.289 102 I C 1.129 177.287 176.117 0.069 0.000 1.023 102 I CA -0.545 60.798 61.300 0.071 0.000 1.350 102 I CB 0.745 38.825 38.000 0.133 0.000 1.409 102 I HN 0.049 nan 8.210 nan 0.000 0.507 103 R N 3.891 124.422 120.500 0.051 0.000 2.573 103 R HA 0.506 4.844 4.340 -0.003 0.000 0.272 103 R C 1.015 177.338 176.300 0.039 0.000 1.009 103 R CA -0.515 55.607 56.100 0.037 0.000 1.059 103 R CB 1.112 31.427 30.300 0.025 0.000 1.112 103 R HN 0.774 nan 8.270 nan 0.000 0.517 104 A N 1.134 123.972 122.820 0.030 0.000 1.940 104 A HA -0.218 4.100 4.320 -0.003 0.000 0.219 104 A C 2.073 179.679 177.584 0.036 0.000 1.176 104 A CA 2.173 54.228 52.037 0.030 0.000 0.631 104 A CB -0.700 18.309 19.000 0.014 0.000 0.814 104 A HN 0.845 nan 8.150 nan 0.000 0.446 105 S N 0.358 116.074 115.700 0.026 0.000 2.382 105 S HA -0.207 4.261 4.470 -0.003 0.000 0.228 105 S C 1.426 176.037 174.600 0.019 0.000 1.027 105 S CA 1.404 59.618 58.200 0.023 0.000 0.991 105 S CB -0.545 62.663 63.200 0.014 0.000 0.823 105 S HN 0.581 nan 8.310 nan 0.000 0.469 106 D N 2.146 122.558 120.400 0.020 0.000 2.097 106 D HA -0.005 4.633 4.640 -0.003 0.000 0.195 106 D C 2.064 178.378 176.300 0.024 0.000 0.989 106 D CA 1.135 55.144 54.000 0.015 0.000 0.827 106 D CB -0.412 40.413 40.800 0.043 0.000 0.966 106 D HN 0.399 nan 8.370 nan 0.000 0.456 107 L N 0.467 121.712 121.223 0.036 0.000 2.083 107 L HA -0.164 4.174 4.340 -0.003 0.000 0.209 107 L C 2.587 179.520 176.870 0.105 0.000 1.083 107 L CA 0.822 55.674 54.840 0.019 0.000 0.752 107 L CB -0.353 41.724 42.059 0.031 0.000 0.899 107 L HN -0.052 nan 8.230 nan 0.000 0.433 108 R N 0.192 120.782 120.500 0.150 0.000 2.081 108 R HA -0.126 4.212 4.340 -0.003 0.000 0.235 108 R C 2.207 178.601 176.300 0.157 0.000 1.131 108 R CA 2.093 58.317 56.100 0.207 0.000 0.960 108 R CB -0.873 29.495 30.300 0.114 0.000 0.856 108 R HN 0.194 nan 8.270 nan 0.000 0.436 109 T N 0.301 114.888 114.554 0.054 0.000 2.708 109 T HA -0.089 4.259 4.350 -0.003 0.000 0.266 109 T C 1.769 176.496 174.700 0.045 0.000 1.037 109 T CA 1.497 63.589 62.100 -0.013 0.000 1.146 109 T CB -0.529 68.215 68.868 -0.207 0.000 0.865 109 T HN 0.435 nan 8.240 nan 0.000 0.435 110 A N 0.510 123.353 122.820 0.039 0.000 1.908 110 A HA -0.132 4.186 4.320 -0.003 0.000 0.218 110 A C 2.039 179.696 177.584 0.121 0.000 1.181 110 A CA 1.556 53.654 52.037 0.100 0.000 0.627 110 A CB -1.069 17.965 19.000 0.057 0.000 0.818 110 A HN 0.551 nan 8.150 nan 0.000 0.445 111 Y N 0.570 120.955 120.300 0.142 0.000 2.224 111 Y HA -0.179 4.369 4.550 -0.003 0.000 0.289 111 Y C 2.264 178.226 175.900 0.104 0.000 1.146 111 Y CA 1.342 59.494 58.100 0.087 0.000 1.182 111 Y CB -0.383 38.114 38.460 0.061 0.000 0.983 111 Y HN 0.327 nan 8.280 nan 0.000 0.524 112 D N -0.169 120.391 120.400 0.266 0.000 2.123 112 D HA -0.183 4.455 4.640 -0.003 0.000 0.196 112 D C 2.185 178.627 176.300 0.237 0.000 0.992 112 D CA 1.238 55.367 54.000 0.215 0.000 0.833 112 D CB -0.181 40.722 40.800 0.171 0.000 0.954 112 D HN 0.204 nan 8.370 nan 0.000 0.455 113 I N 0.616 121.346 120.570 0.267 0.000 2.252 113 I HA -0.186 3.982 4.170 -0.003 0.000 0.245 113 I C 2.475 178.839 176.117 0.411 0.000 1.102 113 I CA 0.525 62.020 61.300 0.324 0.000 1.385 113 I CB -0.940 37.228 38.000 0.281 0.000 1.064 113 I HN 0.058 nan 8.210 nan 0.000 0.414 114 L N 1.187 122.621 121.223 0.351 0.000 2.012 114 L HA -0.167 4.171 4.340 -0.003 0.000 0.210 114 L C 2.407 179.337 176.870 0.101 0.000 1.073 114 L CA 1.808 56.712 54.840 0.108 0.000 0.748 114 L CB -0.562 41.324 42.059 -0.289 0.000 0.891 114 L HN 0.081 nan 8.230 nan 0.000 0.431 115 I N -1.025 119.580 120.570 0.058 0.000 2.208 115 I HA -0.360 3.808 4.170 -0.003 0.000 0.245 115 I C 2.606 178.801 176.117 0.129 0.000 1.097 115 I CA 1.727 63.027 61.300 0.000 0.000 1.363 115 I CB -0.659 37.381 38.000 0.068 0.000 1.051 115 I HN 0.488 nan 8.210 nan 0.000 0.413 116 H N 0.018 119.162 119.070 0.122 0.000 2.353 116 H HA -0.271 4.283 4.556 -0.003 0.000 0.300 116 H C 2.312 177.727 175.328 0.144 0.000 1.090 116 H CA 2.064 58.183 56.048 0.118 0.000 1.327 116 H CB -0.142 29.695 29.762 0.126 0.000 1.383 116 H HN 0.372 nan 8.280 nan 0.000 0.508 117 Y N 1.099 121.457 120.300 0.097 0.000 2.128 117 Y HA -0.270 4.279 4.550 -0.002 0.000 0.284 117 Y C 2.828 178.781 175.900 0.088 0.000 1.154 117 Y CA 2.130 60.294 58.100 0.106 0.000 1.149 117 Y CB -0.316 38.279 38.460 0.224 0.000 0.976 117 Y HN 0.144 nan 8.280 nan 0.000 0.505 118 M N -0.393 119.360 119.600 0.256 0.000 2.117 118 M HA -0.214 4.265 4.480 -0.003 0.000 0.262 118 M C 2.123 178.375 176.300 -0.079 0.000 1.065 118 M CA 1.551 56.966 55.300 0.192 0.000 1.114 118 M CB -0.319 32.407 32.600 0.210 0.000 1.361 118 M HN 0.245 nan 8.290 nan 0.000 0.408 119 E N 0.721 120.877 120.200 -0.073 0.000 2.038 119 E HA -0.200 4.148 4.350 -0.003 0.000 0.195 119 E C 1.580 178.042 176.600 -0.230 0.000 1.000 119 E CA 1.477 57.815 56.400 -0.105 0.000 0.803 119 E CB -0.371 29.296 29.700 -0.055 0.000 0.750 119 E HN 0.454 nan 8.360 nan 0.000 0.448 120 D N -0.332 119.841 120.400 -0.378 0.000 2.178 120 D HA -0.116 4.522 4.640 -0.003 0.000 0.201 120 D C 1.188 177.118 176.300 -0.615 0.000 0.980 120 D CA 1.058 54.761 54.000 -0.495 0.000 0.842 120 D CB -0.242 40.181 40.800 -0.628 0.000 0.948 120 D HN 0.290 nan 8.370 nan 0.000 0.472 121 H N 0.052 118.742 119.070 -0.632 0.000 2.517 121 H HA 0.230 4.785 4.556 -0.002 0.000 0.282 121 H C -0.045 174.906 175.328 -0.629 0.000 1.023 121 H CA -0.159 55.465 56.048 -0.707 0.000 1.169 121 H CB -0.120 29.051 29.762 -0.985 0.000 1.454 121 H HN -0.051 nan 8.280 nan 0.000 0.556 122 N N 0.204 118.703 118.700 -0.336 0.000 2.754 122 N HA -0.229 4.509 4.740 -0.003 0.000 0.248 122 N C -0.081 175.439 175.510 0.017 0.000 1.093 122 N CA 0.786 53.757 53.050 -0.132 0.000 0.699 122 N CB -1.862 36.574 38.487 -0.086 0.000 1.016 122 N HN 0.719 nan 8.380 nan 0.000 0.552 123 H N -1.175 117.929 119.070 0.057 0.000 2.563 123 H HA 0.210 4.764 4.556 -0.003 0.000 0.264 123 H C 0.617 176.018 175.328 0.121 0.000 0.957 123 H CA 0.054 56.163 56.048 0.102 0.000 1.173 123 H CB 0.343 30.203 29.762 0.163 0.000 1.420 123 H HN 0.096 nan 8.280 nan 0.000 0.551 124 M N 2.854 122.572 119.600 0.196 0.000 2.135 124 M HA 0.108 4.586 4.480 -0.003 0.000 0.345 124 M C 0.233 176.622 176.300 0.148 0.000 1.340 124 M CA -0.464 54.946 55.300 0.184 0.000 1.162 124 M CB 0.350 33.031 32.600 0.135 0.000 1.570 124 M HN 0.016 nan 8.290 nan 0.000 0.454 125 V N 1.550 121.560 119.914 0.161 0.000 3.441 125 V HA 0.686 4.804 4.120 -0.003 0.000 0.300 125 V C 0.938 177.095 176.094 0.104 0.000 1.091 125 V CA -0.860 61.510 62.300 0.117 0.000 1.099 125 V CB -0.245 31.643 31.823 0.107 0.000 1.138 125 V HN 0.911 nan 8.190 nan 0.000 0.471 126 G N 0.468 109.313 108.800 0.076 0.000 2.202 126 G HA2 0.452 4.411 3.960 -0.003 0.000 0.251 126 G HA3 0.452 4.411 3.960 -0.003 0.000 0.251 126 G C 1.137 176.079 174.900 0.070 0.000 1.219 126 G CA 0.338 45.477 45.100 0.065 0.000 0.943 126 G HN 2.400 nan 8.290 nan 0.000 0.465 127 G N 1.453 110.298 108.800 0.076 0.000 2.199 127 G HA2 -0.065 3.893 3.960 -0.003 0.000 0.254 127 G HA3 -0.065 3.893 3.960 -0.003 0.000 0.254 127 G C 1.487 176.455 174.900 0.113 0.000 0.982 127 G CA 1.151 46.296 45.100 0.075 0.000 0.632 127 G HN 1.736 nan 8.290 nan 0.000 0.529 128 A N 0.316 123.230 122.820 0.158 0.000 1.930 128 A HA 0.135 4.454 4.320 -0.003 0.000 0.217 128 A C 2.074 179.878 177.584 0.368 0.000 1.175 128 A CA 2.474 54.670 52.037 0.266 0.000 0.627 128 A CB -0.404 18.792 19.000 0.327 0.000 0.815 128 A HN 0.593 nan 8.150 nan 0.000 0.443 129 K N -0.435 120.125 120.400 0.266 0.000 2.057 129 K HA -0.188 4.130 4.320 -0.003 0.000 0.206 129 K C 1.343 178.092 176.600 0.249 0.000 1.050 129 K CA 1.592 58.036 56.287 0.262 0.000 0.935 129 K CB -0.212 32.389 32.500 0.168 0.000 0.715 129 K HN 0.377 nan 8.250 nan 0.000 0.439 130 D N 0.490 120.994 120.400 0.174 0.000 2.104 130 D HA -0.177 4.461 4.640 -0.003 0.000 0.194 130 D C 1.785 178.165 176.300 0.133 0.000 0.994 130 D CA 1.545 55.624 54.000 0.132 0.000 0.830 130 D CB -0.220 40.632 40.800 0.087 0.000 0.959 130 D HN 0.371 nan 8.370 nan 0.000 0.452 131 A N -0.069 122.822 122.820 0.119 0.000 1.930 131 A HA -0.143 4.175 4.320 -0.003 0.000 0.217 131 A C 2.174 179.794 177.584 0.060 0.000 1.175 131 A CA 1.008 53.062 52.037 0.028 0.000 0.627 131 A CB -1.093 17.872 19.000 -0.058 0.000 0.815 131 A HN 0.279 nan 8.150 nan 0.000 0.443 132 W N 0.426 121.795 121.300 0.114 0.000 2.381 132 W HA -0.083 4.575 4.660 -0.003 0.000 0.301 132 W C 2.349 178.940 176.519 0.120 0.000 1.205 132 W CA 1.093 58.536 57.345 0.162 0.000 1.285 132 W CB 0.059 29.614 29.460 0.159 0.000 1.133 132 W HN 0.295 nan 8.180 nan 0.000 0.521 133 E N 0.093 120.493 120.200 0.333 0.000 2.070 133 E HA -0.212 4.136 4.350 -0.003 0.000 0.197 133 E C 2.132 178.821 176.600 0.148 0.000 1.004 133 E CA 1.685 58.209 56.400 0.207 0.000 0.805 133 E CB -1.132 28.663 29.700 0.158 0.000 0.744 133 E HN 0.178 nan 8.360 nan 0.000 0.451 134 V N 1.535 121.527 119.914 0.130 0.000 2.255 134 V HA -0.245 3.873 4.120 -0.003 0.000 0.247 134 V C 2.216 178.399 176.094 0.148 0.000 1.051 134 V CA 1.867 64.227 62.300 0.101 0.000 1.018 134 V CB -0.660 31.195 31.823 0.053 0.000 0.641 134 V HN 0.123 nan 8.190 nan 0.000 0.445 135 F N 1.683 121.586 119.950 -0.079 0.000 2.095 135 F HA -0.193 4.332 4.527 -0.003 0.000 0.298 135 F C 2.421 178.166 175.800 -0.091 0.000 1.104 135 F CA 2.009 59.928 58.000 -0.135 0.000 1.232 135 F CB -0.802 37.989 39.000 -0.349 0.000 0.987 135 F HN 0.113 nan 8.300 nan 0.000 0.475 136 V N -0.742 119.088 119.914 -0.141 0.000 2.626 136 V HA 0.012 4.130 4.120 -0.003 0.000 0.252 136 V C 2.410 178.364 176.094 -0.233 0.000 1.067 136 V CA 1.776 63.819 62.300 -0.429 0.000 1.081 136 V CB -1.824 29.770 31.823 -0.383 0.000 0.686 136 V HN 0.351 nan 8.190 nan 0.000 0.468 137 G N -0.289 108.480 108.800 -0.051 0.000 2.421 137 G HA2 -0.298 3.660 3.960 -0.003 0.000 0.216 137 G HA3 -0.298 3.660 3.960 -0.003 0.000 0.216 137 G C 1.440 176.325 174.900 -0.025 0.000 1.171 137 G CA 1.153 46.246 45.100 -0.012 0.000 0.775 137 G HN 0.578 nan 8.290 nan 0.000 0.543 138 F N 1.483 121.370 119.950 -0.105 0.000 2.095 138 F HA -0.066 4.460 4.527 -0.003 0.000 0.298 138 F C 2.511 178.192 175.800 -0.199 0.000 1.104 138 F CA 1.417 59.353 58.000 -0.107 0.000 1.232 138 F CB -0.236 38.745 39.000 -0.032 0.000 0.987 138 F HN 0.113 nan 8.300 nan 0.000 0.475 139 I N -0.640 119.721 120.570 -0.348 0.000 2.163 139 I HA -0.385 3.783 4.170 -0.003 0.000 0.243 139 I C 2.484 178.363 176.117 -0.396 0.000 1.085 139 I CA 1.458 62.442 61.300 -0.527 0.000 1.347 139 I CB -0.806 36.785 38.000 -0.682 0.000 1.044 139 I HN 0.261 nan 8.210 nan 0.000 0.408 140 C N -0.073 119.062 119.300 -0.276 0.000 2.450 140 C HA -0.132 4.326 4.460 -0.003 0.000 0.279 140 C C 3.110 178.010 174.990 -0.149 0.000 1.335 140 C CA 0.759 59.695 59.018 -0.137 0.000 1.749 140 C CB -0.772 26.943 27.740 -0.041 0.000 1.963 140 C HN 0.457 nan 8.230 nan 0.000 0.501 141 K N 0.866 121.148 120.400 -0.195 0.000 2.032 141 K HA -0.171 4.147 4.320 -0.003 0.000 0.209 141 K C 1.931 178.390 176.600 -0.234 0.000 1.048 141 K CA 2.395 58.573 56.287 -0.183 0.000 0.927 141 K CB -1.235 31.157 32.500 -0.181 0.000 0.712 141 K HN 0.715 nan 8.250 nan 0.000 0.441 142 T N 1.724 116.032 114.554 -0.409 0.000 2.684 142 T HA -0.077 4.271 4.350 -0.003 0.000 0.267 142 T C 1.883 176.463 174.700 -0.199 0.000 1.036 142 T CA 1.911 63.774 62.100 -0.395 0.000 1.148 142 T CB -0.354 68.121 68.868 -0.656 0.000 0.863 142 T HN 0.264 nan 8.240 nan 0.000 0.436 143 L N 0.615 121.732 121.223 -0.177 0.000 2.012 143 L HA -0.047 4.291 4.340 -0.003 0.000 0.210 143 L C 3.058 179.931 176.870 0.006 0.000 1.073 143 L CA 1.525 56.334 54.840 -0.051 0.000 0.748 143 L CB -1.072 40.963 42.059 -0.039 0.000 0.891 143 L HN 0.380 nan 8.230 nan 0.000 0.431 144 G N -0.532 108.249 108.800 -0.032 0.000 2.421 144 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.216 144 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.216 144 G C 1.132 176.025 174.900 -0.012 0.000 1.171 144 G CA 0.943 46.032 45.100 -0.018 0.000 0.775 144 G HN 0.287 nan 8.290 nan 0.000 0.543 145 D N -0.724 119.664 120.400 -0.021 0.000 2.117 145 D HA -0.115 4.523 4.640 -0.003 0.000 0.197 145 D C 1.972 178.294 176.300 0.037 0.000 0.987 145 D CA 0.749 54.745 54.000 -0.007 0.000 0.829 145 D CB -0.330 40.454 40.800 -0.027 0.000 0.961 145 D HN 0.332 nan 8.370 nan 0.000 0.460 146 Y N 0.739 120.995 120.300 -0.074 0.000 2.200 146 Y HA -0.064 4.484 4.550 -0.003 0.000 0.290 146 Y C 2.293 178.172 175.900 -0.035 0.000 1.137 146 Y CA 1.201 59.268 58.100 -0.055 0.000 1.163 146 Y CB -0.281 38.142 38.460 -0.063 0.000 0.988 146 Y HN -0.103 nan 8.280 nan 0.000 0.518 147 M N -0.265 119.318 119.600 -0.028 0.000 2.279 147 M HA -0.250 4.229 4.480 -0.003 0.000 0.264 147 M C 1.974 178.203 176.300 -0.118 0.000 1.062 147 M CA 1.627 56.875 55.300 -0.086 0.000 1.099 147 M CB -0.255 32.343 32.600 -0.002 0.000 1.394 147 M HN 0.146 nan 8.290 nan 0.000 0.426 148 K N 0.313 120.658 120.400 -0.091 0.000 2.147 148 K HA -0.155 4.163 4.320 -0.003 0.000 0.205 148 K C 1.581 178.109 176.600 -0.119 0.000 1.049 148 K CA 1.178 57.415 56.287 -0.083 0.000 0.936 148 K CB -0.110 32.358 32.500 -0.052 0.000 0.722 148 K HN 0.493 nan 8.250 nan 0.000 0.446 149 E N 0.488 120.575 120.200 -0.189 0.000 2.358 149 E HA -0.022 4.327 4.350 -0.003 0.000 0.195 149 E C 0.383 176.835 176.600 -0.246 0.000 1.010 149 E CA 0.275 56.547 56.400 -0.213 0.000 0.856 149 E CB 0.080 29.626 29.700 -0.258 0.000 0.795 149 E HN 0.227 nan 8.360 nan 0.000 0.504 150 L N 0.643 121.696 121.223 -0.284 0.000 2.399 150 L HA 0.338 4.676 4.340 -0.003 0.000 0.265 150 L C 0.701 177.497 176.870 -0.124 0.000 1.089 150 L CA -0.556 54.149 54.840 -0.226 0.000 0.802 150 L CB 1.053 42.964 42.059 -0.248 0.000 1.180 150 L HN -0.003 nan 8.230 nan 0.000 0.454 151 S N 0.000 115.645 115.700 -0.091 0.000 2.498 151 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 151 S CA 0.000 58.165 58.200 -0.059 0.000 1.107 151 S CB 0.000 63.172 63.200 -0.046 0.000 0.593 151 S HN 0.000 nan 8.310 nan 0.000 0.517