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 1c7d_1_B DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGKVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.579 32.600 -0.035 0.000 1.302 2 H N 5.936 124.978 119.070 -0.047 0.000 2.741 2 H HA 0.639 5.195 4.556 0.001 0.000 0.282 2 H C -1.922 173.379 175.328 -0.046 0.000 1.122 2 H CA 0.020 56.042 56.048 -0.043 0.000 1.293 2 H CB 0.506 30.248 29.762 -0.034 0.000 1.415 2 H HN 0.803 nan 8.280 nan 0.000 0.472 3 L N 3.266 124.328 121.223 -0.269 0.000 2.323 3 L HA 0.291 4.632 4.340 0.001 0.000 0.265 3 L C 0.832 177.526 176.870 -0.294 0.000 1.012 3 L CA -1.030 53.693 54.840 -0.195 0.000 0.820 3 L CB 2.169 44.140 42.059 -0.145 0.000 1.334 3 L HN 0.565 nan 8.230 nan 0.000 0.427 4 T N -2.495 111.960 114.554 -0.165 0.000 2.828 4 T HA 0.230 4.581 4.350 0.001 0.000 0.290 4 T C -1.992 172.633 174.700 -0.125 0.000 1.019 4 T CA -1.488 60.527 62.100 -0.142 0.000 1.031 4 T CB 0.979 69.810 68.868 -0.062 0.000 1.001 4 T HN 0.338 nan 8.240 nan 0.000 0.531 5 P HA -0.198 nan 4.420 nan 0.000 0.217 5 P C 1.669 178.929 177.300 -0.066 0.000 1.151 5 P CA 1.242 64.293 63.100 -0.082 0.000 0.849 5 P CB 0.038 31.701 31.700 -0.061 0.000 0.787 6 E N 0.171 120.339 120.200 -0.055 0.000 2.106 6 E HA -0.185 4.166 4.350 0.001 0.000 0.192 6 E C 1.788 178.359 176.600 -0.049 0.000 0.984 6 E CA 1.277 57.651 56.400 -0.043 0.000 0.806 6 E CB -1.052 28.629 29.700 -0.032 0.000 0.750 6 E HN 0.411 nan 8.360 nan 0.000 0.458 7 E N 1.166 121.328 120.200 -0.064 0.000 2.072 7 E HA -0.110 4.240 4.350 0.001 0.000 0.190 7 E C 2.149 178.690 176.600 -0.098 0.000 0.982 7 E CA 0.876 57.232 56.400 -0.075 0.000 0.803 7 E CB -0.064 29.588 29.700 -0.079 0.000 0.755 7 E HN 0.175 nan 8.360 nan 0.000 0.453 8 K N 0.697 121.032 120.400 -0.108 0.000 2.097 8 K HA -0.145 4.175 4.320 0.001 0.000 0.206 8 K C 2.364 178.912 176.600 -0.087 0.000 1.049 8 K CA 1.340 57.554 56.287 -0.120 0.000 0.933 8 K CB -0.088 32.339 32.500 -0.122 0.000 0.717 8 K HN -0.064 nan 8.250 nan 0.000 0.442 9 S N -0.259 115.404 115.700 -0.061 0.000 2.383 9 S HA -0.075 4.395 4.470 0.001 0.000 0.227 9 S C 1.897 176.491 174.600 -0.010 0.000 1.026 9 S CA 1.098 59.279 58.200 -0.032 0.000 0.981 9 S CB -0.221 62.963 63.200 -0.027 0.000 0.818 9 S HN 0.466 nan 8.310 nan 0.000 0.472 10 A N 0.769 123.581 122.820 -0.014 0.000 1.902 10 A HA 0.004 4.325 4.320 0.001 0.000 0.217 10 A C 2.293 179.921 177.584 0.073 0.000 1.181 10 A CA 1.689 53.737 52.037 0.018 0.000 0.623 10 A CB -0.958 18.045 19.000 0.004 0.000 0.818 10 A HN 0.436 nan 8.150 nan 0.000 0.443 11 V N 0.593 120.502 119.914 -0.008 0.000 2.295 11 V HA -0.247 3.874 4.120 0.001 0.000 0.246 11 V C 3.037 179.195 176.094 0.106 0.000 1.049 11 V CA 2.534 64.793 62.300 -0.069 0.000 1.024 11 V CB -1.391 30.204 31.823 -0.380 0.000 0.648 11 V HN 0.842 nan 8.190 nan 0.000 0.447 12 T N -1.354 113.225 114.554 0.042 0.000 2.904 12 T HA -0.033 4.318 4.350 0.001 0.000 0.267 12 T C 1.933 176.724 174.700 0.152 0.000 1.059 12 T CA 1.263 63.422 62.100 0.098 0.000 1.137 12 T CB -0.380 68.502 68.868 0.022 0.000 0.879 12 T HN 0.437 nan 8.240 nan 0.000 0.467 13 A N 1.628 124.510 122.820 0.103 0.000 1.877 13 A HA 0.096 4.417 4.320 0.001 0.000 0.216 13 A C 2.324 179.963 177.584 0.092 0.000 1.186 13 A CA 1.609 53.695 52.037 0.082 0.000 0.620 13 A CB -1.027 18.001 19.000 0.045 0.000 0.822 13 A HN 0.453 nan 8.150 nan 0.000 0.443 14 L N -1.368 119.917 121.223 0.104 0.000 2.093 14 L HA -0.104 4.236 4.340 0.001 0.000 0.208 14 L C 2.276 179.210 176.870 0.106 0.000 1.085 14 L CA 1.615 56.438 54.840 -0.028 0.000 0.755 14 L CB -0.480 41.536 42.059 -0.071 0.000 0.904 14 L HN 0.697 nan 8.230 nan 0.000 0.435 15 W N 0.128 121.504 121.300 0.126 0.000 2.425 15 W HA -0.107 4.553 4.660 0.001 0.000 0.277 15 W C 1.853 178.454 176.519 0.136 0.000 1.231 15 W CA 1.061 58.514 57.345 0.180 0.000 1.248 15 W CB -0.231 29.358 29.460 0.215 0.000 1.117 15 W HN 0.375 nan 8.180 nan 0.000 0.568 16 G N 0.608 109.530 108.800 0.204 0.000 2.498 16 G HA2 -0.255 3.705 3.960 0.001 0.000 0.219 16 G HA3 -0.255 3.705 3.960 0.001 0.000 0.219 16 G C 1.468 176.394 174.900 0.044 0.000 1.119 16 G CA 0.503 45.668 45.100 0.107 0.000 0.766 16 G HN 0.228 nan 8.290 nan 0.000 0.552 17 K N -0.169 120.271 120.400 0.066 0.000 2.374 17 K HA 0.213 4.533 4.320 0.001 0.000 0.196 17 K C 0.025 176.687 176.600 0.105 0.000 1.023 17 K CA -0.219 56.151 56.287 0.137 0.000 1.103 17 K CB 1.086 33.766 32.500 0.301 0.000 0.848 17 K HN 0.125 nan 8.250 nan 0.000 0.528 18 V N 2.903 122.750 119.914 -0.111 0.000 2.498 18 V HA 0.031 4.152 4.120 0.001 0.000 0.279 18 V C 0.196 176.099 176.094 -0.319 0.000 1.048 18 V CA -0.800 61.301 62.300 -0.331 0.000 0.967 18 V CB 1.103 32.394 31.823 -0.886 0.000 0.988 18 V HN 0.224 nan 8.190 nan 0.000 0.473 19 N N 4.626 123.167 118.700 -0.265 0.000 2.415 19 N HA 0.105 4.845 4.740 0.001 0.000 0.246 19 N C 0.734 176.113 175.510 -0.219 0.000 1.078 19 N CA 0.021 52.958 53.050 -0.188 0.000 0.942 19 N CB 1.606 40.022 38.487 -0.118 0.000 1.140 19 N HN 0.375 nan 8.380 nan 0.000 0.501 20 V N 3.143 122.956 119.914 -0.169 0.000 2.407 20 V HA -0.196 3.924 4.120 0.001 0.000 0.248 20 V C 1.523 177.587 176.094 -0.049 0.000 1.055 20 V CA 1.538 63.780 62.300 -0.097 0.000 1.049 20 V CB -0.357 31.492 31.823 0.043 0.000 0.662 20 V HN 0.572 nan 8.190 nan 0.000 0.455 21 D N -0.297 120.079 120.400 -0.040 0.000 2.097 21 D HA -0.172 4.469 4.640 0.001 0.000 0.195 21 D C 2.215 178.487 176.300 -0.048 0.000 0.989 21 D CA 1.483 55.466 54.000 -0.027 0.000 0.827 21 D CB -0.166 40.623 40.800 -0.019 0.000 0.966 21 D HN 0.582 nan 8.370 nan 0.000 0.456 22 E N 0.441 120.597 120.200 -0.074 0.000 2.051 22 E HA -0.141 4.209 4.350 0.001 0.000 0.192 22 E C 2.021 178.556 176.600 -0.108 0.000 0.991 22 E CA 0.938 57.289 56.400 -0.081 0.000 0.799 22 E CB 0.133 29.781 29.700 -0.085 0.000 0.748 22 E HN 0.026 nan 8.360 nan 0.000 0.449 23 V N 0.643 120.453 119.914 -0.174 0.000 2.548 23 V HA -0.117 4.003 4.120 0.001 0.000 0.249 23 V C 2.375 178.407 176.094 -0.103 0.000 1.055 23 V CA 1.609 63.790 62.300 -0.197 0.000 1.065 23 V CB -0.608 31.023 31.823 -0.321 0.000 0.681 23 V HN 0.480 nan 8.190 nan 0.000 0.462 24 G N 0.449 109.210 108.800 -0.064 0.000 2.433 24 G HA2 -0.177 3.784 3.960 0.001 0.000 0.216 24 G HA3 -0.177 3.784 3.960 0.001 0.000 0.216 24 G C 1.653 176.537 174.900 -0.026 0.000 1.186 24 G CA 0.949 46.034 45.100 -0.025 0.000 0.779 24 G HN 0.561 nan 8.290 nan 0.000 0.543 25 G N 0.488 109.271 108.800 -0.027 0.000 2.422 25 G HA2 -0.157 3.804 3.960 0.001 0.000 0.218 25 G HA3 -0.157 3.804 3.960 0.001 0.000 0.218 25 G C 1.614 176.497 174.900 -0.028 0.000 1.146 25 G CA 1.377 46.465 45.100 -0.020 0.000 0.769 25 G HN 0.523 nan 8.290 nan 0.000 0.547 26 E N 0.829 121.006 120.200 -0.039 0.000 2.047 26 E HA 0.073 4.423 4.350 0.001 0.000 0.191 26 E C 2.665 179.242 176.600 -0.039 0.000 0.987 26 E CA 1.456 57.834 56.400 -0.036 0.000 0.799 26 E CB -0.469 29.209 29.700 -0.037 0.000 0.752 26 E HN 0.274 nan 8.360 nan 0.000 0.449 27 A N 0.324 123.117 122.820 -0.044 0.000 1.898 27 A HA -0.081 4.239 4.320 0.001 0.000 0.216 27 A C 2.177 179.747 177.584 -0.024 0.000 1.181 27 A CA 1.353 53.367 52.037 -0.039 0.000 0.620 27 A CB -0.756 18.213 19.000 -0.053 0.000 0.819 27 A HN 0.378 nan 8.150 nan 0.000 0.442 28 L N 0.069 121.279 121.223 -0.021 0.000 2.093 28 L HA 0.021 4.361 4.340 0.001 0.000 0.208 28 L C 2.385 179.229 176.870 -0.045 0.000 1.085 28 L CA 2.076 56.905 54.840 -0.019 0.000 0.755 28 L CB -0.887 41.168 42.059 -0.006 0.000 0.904 28 L HN 0.313 nan 8.230 nan 0.000 0.435 29 G N -1.071 107.704 108.800 -0.041 0.000 2.402 29 G HA2 -0.235 3.725 3.960 0.001 0.000 0.216 29 G HA3 -0.235 3.725 3.960 0.001 0.000 0.216 29 G C 1.784 176.650 174.900 -0.055 0.000 1.162 29 G CA 0.597 45.669 45.100 -0.047 0.000 0.777 29 G HN 0.343 nan 8.290 nan 0.000 0.539 30 R N -0.694 119.773 120.500 -0.054 0.000 2.115 30 R HA 0.065 4.406 4.340 0.001 0.000 0.230 30 R C 2.433 178.688 176.300 -0.075 0.000 1.111 30 R CA 0.722 56.777 56.100 -0.074 0.000 0.976 30 R CB -0.411 29.846 30.300 -0.072 0.000 0.870 30 R HN 0.357 nan 8.270 nan 0.000 0.445 31 L N 1.199 122.408 121.223 -0.024 0.000 1.990 31 L HA -0.201 4.139 4.340 0.001 0.000 0.213 31 L C 1.831 178.683 176.870 -0.031 0.000 1.072 31 L CA 1.829 56.688 54.840 0.031 0.000 0.755 31 L CB -0.376 41.714 42.059 0.052 0.000 0.889 31 L HN 0.149 nan 8.230 nan 0.000 0.432 32 L N -1.908 119.283 121.223 -0.053 0.000 2.217 32 L HA -0.132 4.208 4.340 0.001 0.000 0.211 32 L C 2.297 179.109 176.870 -0.096 0.000 1.107 32 L CA 0.481 55.284 54.840 -0.062 0.000 0.783 32 L CB -0.502 41.524 42.059 -0.054 0.000 0.919 32 L HN 0.155 nan 8.230 nan 0.000 0.442 33 V N -1.018 118.827 119.914 -0.114 0.000 2.446 33 V HA -0.141 3.979 4.120 0.001 0.000 0.244 33 V C 2.252 178.218 176.094 -0.213 0.000 1.039 33 V CA 1.063 63.285 62.300 -0.129 0.000 1.045 33 V CB 0.370 32.126 31.823 -0.112 0.000 0.681 33 V HN 0.155 nan 8.190 nan 0.000 0.459 34 V N -1.448 118.269 119.914 -0.328 0.000 2.591 34 V HA -0.054 4.067 4.120 0.001 0.000 0.249 34 V C 0.632 176.199 176.094 -0.878 0.000 1.053 34 V CA 1.152 63.094 62.300 -0.597 0.000 1.068 34 V CB -0.440 30.935 31.823 -0.747 0.000 0.689 34 V HN 0.614 nan 8.190 nan 0.000 0.462 35 Y N -0.552 119.500 120.300 -0.413 0.000 2.658 35 Y HA 0.407 4.957 4.550 0.001 0.000 0.362 35 Y C -2.006 173.352 175.900 -0.904 0.000 1.017 35 Y CA -2.904 54.604 58.100 -0.988 0.000 1.134 35 Y CB 0.399 38.197 38.460 -1.103 0.000 1.144 35 Y HN 0.180 nan 8.280 nan 0.000 0.655 36 P HA -0.154 nan 4.420 nan 0.000 0.222 36 P C 1.204 178.505 177.300 0.001 0.000 1.147 36 P CA 1.352 64.391 63.100 -0.102 0.000 0.790 36 P CB -0.087 31.628 31.700 0.026 0.000 0.780 37 W N 0.304 121.653 121.300 0.081 0.000 2.421 37 W HA -0.097 4.563 4.660 0.000 0.000 0.270 37 W C 1.438 177.978 176.519 0.035 0.000 1.233 37 W CA 1.418 58.783 57.345 0.033 0.000 1.226 37 W CB -2.512 26.962 29.460 0.024 0.000 1.121 37 W HN -0.051 nan 8.180 nan 0.000 0.579 38 T N -1.652 112.831 114.554 -0.119 0.000 3.113 38 T HA -0.109 4.241 4.350 0.001 0.000 0.263 38 T C 1.458 176.294 174.700 0.227 0.000 1.143 38 T CA 1.196 63.358 62.100 0.104 0.000 1.090 38 T CB -0.469 68.445 68.868 0.077 0.000 0.922 38 T HN 0.471 nan 8.240 nan 0.000 0.521 39 Q N 1.021 120.892 119.800 0.117 0.000 2.437 39 Q HA -0.053 4.287 4.340 0.001 0.000 0.210 39 Q C 2.501 178.512 176.000 0.018 0.000 0.972 39 Q CA 0.815 56.710 55.803 0.153 0.000 0.903 39 Q CB -0.275 28.508 28.738 0.075 0.000 0.967 39 Q HN 0.751 nan 8.270 nan 0.000 0.486 40 R N -0.034 120.364 120.500 -0.169 0.000 2.249 40 R HA -0.140 4.200 4.340 0.001 0.000 0.230 40 R C 0.862 176.825 176.300 -0.562 0.000 1.121 40 R CA 1.331 57.200 56.100 -0.384 0.000 0.997 40 R CB -0.271 29.717 30.300 -0.521 0.000 0.867 40 R HN 0.182 nan 8.270 nan 0.000 0.465 41 F N -0.499 119.223 119.950 -0.381 0.000 2.754 41 F HA 0.235 4.763 4.527 0.001 0.000 0.297 41 F C 0.531 175.748 175.800 -0.971 0.000 1.122 41 F CA 0.061 57.609 58.000 -0.753 0.000 1.400 41 F CB 0.340 38.633 39.000 -1.179 0.000 1.117 41 F HN -0.111 nan 8.300 nan 0.000 0.587 42 F N -0.378 119.427 119.950 -0.242 0.000 2.850 42 F HA 0.275 4.802 4.527 0.001 0.000 0.329 42 F C 1.376 176.996 175.800 -0.300 0.000 1.182 42 F CA -0.603 57.027 58.000 -0.617 0.000 1.270 42 F CB -0.246 38.246 39.000 -0.846 0.000 0.979 42 F HN -0.179 nan 8.300 nan 0.000 0.506 43 E N -0.093 120.082 120.200 -0.043 0.000 2.268 43 E HA -0.125 4.226 4.350 0.001 0.000 0.195 43 E C 2.066 178.731 176.600 0.109 0.000 0.995 43 E CA 1.133 57.553 56.400 0.033 0.000 0.836 43 E CB -0.217 29.481 29.700 -0.004 0.000 0.763 43 E HN 0.387 nan 8.360 nan 0.000 0.491 44 S N -0.368 115.430 115.700 0.163 0.000 2.603 44 S HA 0.032 4.503 4.470 0.001 0.000 0.220 44 S C 1.157 176.017 174.600 0.433 0.000 0.967 44 S CA -0.187 58.164 58.200 0.252 0.000 0.920 44 S CB -0.272 63.071 63.200 0.239 0.000 0.773 44 S HN -0.015 nan 8.310 nan 0.000 0.529 45 F N 2.440 122.451 119.950 0.102 0.000 2.765 45 F HA 0.448 4.975 4.527 0.001 0.000 0.302 45 F C 1.864 177.696 175.800 0.054 0.000 1.111 45 F CA -0.479 57.572 58.000 0.086 0.000 1.359 45 F CB -0.369 38.692 39.000 0.102 0.000 1.097 45 F HN 0.490 nan 8.300 nan 0.000 0.577 46 G N 0.219 109.152 108.800 0.222 0.000 2.475 46 G HA2 -0.245 3.715 3.960 0.001 0.000 0.223 46 G HA3 -0.245 3.715 3.960 0.001 0.000 0.223 46 G C -0.815 174.149 174.900 0.107 0.000 1.201 46 G CA -0.340 44.836 45.100 0.126 0.000 0.962 46 G HN 0.185 nan 8.290 nan 0.000 0.586 47 D N 1.245 121.691 120.400 0.076 0.000 2.339 47 D HA 0.489 5.130 4.640 0.001 0.000 0.256 47 D C 1.187 177.523 176.300 0.059 0.000 1.214 47 D CA -0.004 54.030 54.000 0.057 0.000 0.877 47 D CB 0.218 41.040 40.800 0.038 0.000 1.111 47 D HN 0.488 nan 8.370 nan 0.000 0.478 48 L N 3.132 124.387 121.223 0.054 0.000 3.168 48 L HA 0.103 4.444 4.340 0.001 0.000 0.277 48 L C 1.862 178.748 176.870 0.026 0.000 1.245 48 L CA -0.210 54.656 54.840 0.043 0.000 1.035 48 L CB 0.129 42.220 42.059 0.053 0.000 1.399 48 L HN 0.366 nan 8.230 nan 0.000 0.580 49 S N -0.958 114.755 115.700 0.023 0.000 2.402 49 S HA -0.060 4.410 4.470 0.001 0.000 0.229 49 S C 1.066 175.670 174.600 0.008 0.000 1.021 49 S CA 1.045 59.254 58.200 0.016 0.000 0.974 49 S CB -0.415 62.794 63.200 0.015 0.000 0.800 49 S HN 0.517 nan 8.310 nan 0.000 0.484 50 T N -3.345 111.212 114.554 0.004 0.000 2.901 50 T HA 0.600 4.951 4.350 0.001 0.000 0.293 50 T C -2.712 171.982 174.700 -0.010 0.000 1.084 50 T CA -1.872 60.225 62.100 -0.004 0.000 1.008 50 T CB 1.510 70.375 68.868 -0.004 0.000 1.170 50 T HN -0.212 nan 8.240 nan 0.000 0.509 51 P HA -0.088 nan 4.420 nan 0.000 0.215 51 P C 0.965 178.251 177.300 -0.022 0.000 1.157 51 P CA 1.186 64.269 63.100 -0.029 0.000 0.874 51 P CB -0.033 31.645 31.700 -0.037 0.000 0.790 52 D N -1.084 119.306 120.400 -0.017 0.000 2.123 52 D HA -0.126 4.514 4.640 0.001 0.000 0.196 52 D C 2.009 178.304 176.300 -0.008 0.000 0.992 52 D CA 1.584 55.576 54.000 -0.013 0.000 0.833 52 D CB -0.801 39.992 40.800 -0.011 0.000 0.954 52 D HN 0.038 nan 8.370 nan 0.000 0.455 53 A N 0.278 123.096 122.820 -0.003 0.000 1.902 53 A HA -0.133 4.187 4.320 0.001 0.000 0.217 53 A C 2.515 180.105 177.584 0.009 0.000 1.181 53 A CA 1.257 53.297 52.037 0.005 0.000 0.623 53 A CB -0.715 18.291 19.000 0.011 0.000 0.818 53 A HN 0.146 nan 8.150 nan 0.000 0.443 54 V N 0.129 120.045 119.914 0.004 0.000 2.237 54 V HA -0.303 3.817 4.120 0.001 0.000 0.245 54 V C 2.670 178.763 176.094 -0.002 0.000 1.046 54 V CA 2.109 64.412 62.300 0.004 0.000 1.007 54 V CB -0.696 31.119 31.823 -0.013 0.000 0.638 54 V HN 0.516 nan 8.190 nan 0.000 0.445 55 M N 0.489 120.082 119.600 -0.013 0.000 2.279 55 M HA -0.052 4.428 4.480 0.001 0.000 0.264 55 M C 2.007 178.300 176.300 -0.010 0.000 1.062 55 M CA 1.891 57.182 55.300 -0.016 0.000 1.099 55 M CB -1.545 31.042 32.600 -0.021 0.000 1.394 55 M HN 0.465 nan 8.290 nan 0.000 0.426 56 G N -0.097 108.699 108.800 -0.006 0.000 3.189 56 G HA2 -0.050 3.910 3.960 0.001 0.000 0.225 56 G HA3 -0.050 3.910 3.960 0.001 0.000 0.225 56 G C 0.488 175.386 174.900 -0.003 0.000 1.159 56 G CA -0.292 44.804 45.100 -0.006 0.000 0.763 56 G HN 0.364 nan 8.290 nan 0.000 0.549 57 N N 1.544 120.246 118.700 0.004 0.000 2.452 57 N HA 0.106 4.847 4.740 0.001 0.000 0.266 57 N C -1.209 174.293 175.510 -0.013 0.000 1.175 57 N CA -1.541 51.514 53.050 0.008 0.000 0.945 57 N CB 2.209 40.721 38.487 0.042 0.000 1.063 57 N HN -0.041 nan 8.380 nan 0.000 0.472 58 P HA -0.076 nan 4.420 nan 0.000 0.221 58 P C 0.598 177.837 177.300 -0.101 0.000 1.150 58 P CA 1.243 64.312 63.100 -0.052 0.000 0.800 58 P CB 0.546 32.216 31.700 -0.049 0.000 0.787 59 K N -0.399 119.900 120.400 -0.168 0.000 2.103 59 K HA -0.015 4.306 4.320 0.001 0.000 0.204 59 K C 2.126 178.532 176.600 -0.323 0.000 1.052 59 K CA 0.732 56.764 56.287 -0.425 0.000 0.945 59 K CB -0.686 31.357 32.500 -0.762 0.000 0.722 59 K HN -0.090 nan 8.250 nan 0.000 0.443 60 V N 1.712 121.612 119.914 -0.022 0.000 2.287 60 V HA -0.298 3.823 4.120 0.001 0.000 0.248 60 V C 2.210 178.337 176.094 0.055 0.000 1.053 60 V CA 1.751 64.118 62.300 0.113 0.000 1.027 60 V CB -0.329 31.534 31.823 0.067 0.000 0.646 60 V HN 0.278 nan 8.190 nan 0.000 0.447 61 K N -0.237 120.167 120.400 0.005 0.000 2.032 61 K HA -0.191 4.129 4.320 0.001 0.000 0.209 61 K C 2.221 178.828 176.600 0.011 0.000 1.048 61 K CA 1.629 57.916 56.287 0.001 0.000 0.927 61 K CB -0.403 32.089 32.500 -0.014 0.000 0.712 61 K HN 0.474 nan 8.250 nan 0.000 0.441 62 A N -0.043 122.773 122.820 -0.005 0.000 1.930 62 A HA -0.209 4.111 4.320 0.001 0.000 0.217 62 A C 1.883 179.512 177.584 0.076 0.000 1.175 62 A CA 1.828 53.871 52.037 0.011 0.000 0.627 62 A CB -0.742 18.241 19.000 -0.029 0.000 0.815 62 A HN 0.443 nan 8.150 nan 0.000 0.443 63 H N -0.316 118.770 119.070 0.028 0.000 2.357 63 H HA 0.000 4.557 4.556 0.001 0.000 0.301 63 H C 2.203 177.591 175.328 0.100 0.000 1.082 63 H CA 1.698 57.825 56.048 0.131 0.000 1.342 63 H CB -0.550 29.387 29.762 0.291 0.000 1.389 63 H HN 0.346 nan 8.280 nan 0.000 0.511 64 G N 0.432 109.271 108.800 0.066 0.000 2.442 64 G HA2 -0.369 3.591 3.960 0.001 0.000 0.219 64 G HA3 -0.369 3.591 3.960 0.001 0.000 0.219 64 G C 1.702 176.592 174.900 -0.016 0.000 1.141 64 G CA 1.102 46.202 45.100 -0.001 0.000 0.763 64 G HN 0.546 nan 8.290 nan 0.000 0.554 65 K N 0.529 120.930 120.400 0.000 0.000 2.057 65 K HA 0.013 4.333 4.320 0.001 0.000 0.206 65 K C 2.327 178.940 176.600 0.021 0.000 1.050 65 K CA 1.522 57.819 56.287 0.016 0.000 0.935 65 K CB -0.263 32.247 32.500 0.017 0.000 0.715 65 K HN 0.256 nan 8.250 nan 0.000 0.439 66 K N 0.404 120.797 120.400 -0.012 0.000 2.026 66 K HA -0.091 4.229 4.320 0.001 0.000 0.208 66 K C 1.913 178.508 176.600 -0.008 0.000 1.048 66 K CA 1.446 57.729 56.287 -0.007 0.000 0.929 66 K CB 0.025 32.513 32.500 -0.019 0.000 0.713 66 K HN 0.057 nan 8.250 nan 0.000 0.439 67 V N 1.045 120.898 119.914 -0.102 0.000 2.307 67 V HA -0.217 3.904 4.120 0.001 0.000 0.245 67 V C 2.167 178.318 176.094 0.095 0.000 1.045 67 V CA 1.413 63.694 62.300 -0.032 0.000 1.024 67 V CB -0.287 31.473 31.823 -0.105 0.000 0.651 67 V HN 0.296 nan 8.190 nan 0.000 0.449 68 L N 0.672 121.953 121.223 0.097 0.000 2.313 68 L HA 0.094 4.434 4.340 0.001 0.000 0.214 68 L C 2.308 179.371 176.870 0.321 0.000 1.119 68 L CA 1.663 56.632 54.840 0.214 0.000 0.809 68 L CB -0.877 41.284 42.059 0.169 0.000 0.933 68 L HN 0.319 nan 8.230 nan 0.000 0.449 69 G N -1.160 107.769 108.800 0.214 0.000 2.418 69 G HA2 -0.258 3.702 3.960 0.001 0.000 0.217 69 G HA3 -0.258 3.702 3.960 0.001 0.000 0.217 69 G C 1.651 176.683 174.900 0.219 0.000 1.158 69 G CA 0.688 45.915 45.100 0.211 0.000 0.771 69 G HN 0.498 nan 8.290 nan 0.000 0.545 70 A N 0.308 123.255 122.820 0.213 0.000 1.930 70 A HA 0.107 4.427 4.320 0.001 0.000 0.217 70 A C 2.149 179.927 177.584 0.324 0.000 1.175 70 A CA 1.441 53.619 52.037 0.235 0.000 0.627 70 A CB -0.537 18.617 19.000 0.258 0.000 0.815 70 A HN 0.384 nan 8.150 nan 0.000 0.443 71 F N 0.815 120.870 119.950 0.174 0.000 2.095 71 F HA -0.195 4.332 4.527 0.001 0.000 0.298 71 F C 2.752 178.565 175.800 0.021 0.000 1.104 71 F CA 1.980 60.050 58.000 0.116 0.000 1.232 71 F CB -0.382 38.639 39.000 0.034 0.000 0.987 71 F HN 0.244 nan 8.300 nan 0.000 0.475 72 S N 0.021 115.897 115.700 0.293 0.000 2.359 72 S HA -0.234 4.236 4.470 0.001 0.000 0.224 72 S C 1.786 176.392 174.600 0.011 0.000 1.035 72 S CA 1.941 60.244 58.200 0.171 0.000 1.018 72 S CB -0.649 62.879 63.200 0.546 0.000 0.876 72 S HN 0.504 nan 8.310 nan 0.000 0.448 73 D N 0.522 120.963 120.400 0.068 0.000 2.219 73 D HA 0.003 4.643 4.640 0.001 0.000 0.205 73 D C 1.990 178.259 176.300 -0.051 0.000 0.970 73 D CA 1.058 55.068 54.000 0.017 0.000 0.851 73 D CB -0.917 39.903 40.800 0.033 0.000 0.943 73 D HN 0.558 nan 8.370 nan 0.000 0.488 74 G N 0.630 109.363 108.800 -0.112 0.000 2.443 74 G HA2 -0.167 3.794 3.960 0.001 0.000 0.219 74 G HA3 -0.167 3.794 3.960 0.001 0.000 0.219 74 G C 1.681 176.449 174.900 -0.219 0.000 1.131 74 G CA 0.026 45.020 45.100 -0.175 0.000 0.775 74 G HN 0.268 nan 8.290 nan 0.000 0.547 75 L N 0.554 121.567 121.223 -0.349 0.000 2.362 75 L HA 0.018 4.359 4.340 0.001 0.000 0.219 75 L C 3.069 179.774 176.870 -0.275 0.000 1.134 75 L CA 0.623 55.231 54.840 -0.387 0.000 0.807 75 L CB -0.099 41.645 42.059 -0.525 0.000 0.927 75 L HN 0.305 nan 8.230 nan 0.000 0.447 76 A N -1.494 121.170 122.820 -0.260 0.000 2.169 76 A HA -0.067 4.254 4.320 0.001 0.000 0.212 76 A C 0.561 177.766 177.584 -0.630 0.000 1.153 76 A CA 0.619 52.420 52.037 -0.393 0.000 0.756 76 A CB -0.496 18.259 19.000 -0.410 0.000 0.813 76 A HN 0.505 nan 8.150 nan 0.000 0.471 77 H N -1.144 117.823 119.070 -0.170 0.000 2.624 77 H HA 0.385 4.941 4.556 0.001 0.000 0.233 77 H C 0.715 175.953 175.328 -0.150 0.000 1.376 77 H CA -0.326 55.628 56.048 -0.157 0.000 1.137 77 H CB 0.268 29.918 29.762 -0.187 0.000 1.867 77 H HN 0.218 nan 8.280 nan 0.000 0.547 78 L N 0.118 121.284 121.223 -0.096 0.000 2.275 78 L HA -0.107 4.234 4.340 0.001 0.000 0.215 78 L C 0.916 177.746 176.870 -0.067 0.000 1.119 78 L CA 1.242 56.020 54.840 -0.103 0.000 0.790 78 L CB 0.049 42.019 42.059 -0.149 0.000 0.919 78 L HN 0.498 nan 8.230 nan 0.000 0.443 79 D N -2.154 118.215 120.400 -0.051 0.000 2.340 79 D HA -0.069 4.572 4.640 0.001 0.000 0.220 79 D C 0.657 176.945 176.300 -0.020 0.000 1.039 79 D CA 0.207 54.186 54.000 -0.035 0.000 0.866 79 D CB -0.159 40.619 40.800 -0.036 0.000 0.913 79 D HN 0.087 nan 8.370 nan 0.000 0.523 80 N N 0.217 118.909 118.700 -0.013 0.000 2.664 80 N HA 0.162 4.902 4.740 0.001 0.000 0.287 80 N C 0.269 175.752 175.510 -0.044 0.000 1.869 80 N CA -0.137 52.895 53.050 -0.030 0.000 0.832 80 N CB 0.061 38.528 38.487 -0.034 0.000 1.293 80 N HN -0.016 nan 8.380 nan 0.000 0.498 81 L N 0.175 121.388 121.223 -0.017 0.000 2.056 81 L HA -0.032 4.309 4.340 0.001 0.000 0.207 81 L C 2.096 179.012 176.870 0.076 0.000 1.078 81 L CA 1.013 55.883 54.840 0.049 0.000 0.749 81 L CB -0.111 41.994 42.059 0.076 0.000 0.901 81 L HN 0.321 nan 8.230 nan 0.000 0.433 82 K N 0.026 120.423 120.400 -0.004 0.000 2.032 82 K HA -0.165 4.155 4.320 0.001 0.000 0.209 82 K C 2.097 178.699 176.600 0.004 0.000 1.048 82 K CA 1.540 57.809 56.287 -0.029 0.000 0.927 82 K CB -0.542 31.850 32.500 -0.179 0.000 0.712 82 K HN 0.402 nan 8.250 nan 0.000 0.441 83 G N 0.113 108.887 108.800 -0.045 0.000 2.408 83 G HA2 -0.218 3.743 3.960 0.001 0.000 0.217 83 G HA3 -0.218 3.743 3.960 0.001 0.000 0.217 83 G C 1.445 176.268 174.900 -0.129 0.000 1.150 83 G CA 1.233 46.294 45.100 -0.065 0.000 0.776 83 G HN 0.237 nan 8.290 nan 0.000 0.542 84 T N 0.672 115.092 114.554 -0.223 0.000 2.788 84 T HA -0.043 4.308 4.350 0.001 0.000 0.268 84 T C 1.529 175.960 174.700 -0.449 0.000 1.044 84 T CA 0.819 62.654 62.100 -0.442 0.000 1.139 84 T CB -0.226 68.247 68.868 -0.659 0.000 0.867 84 T HN 0.232 nan 8.240 nan 0.000 0.454 85 F N 0.443 120.347 119.950 -0.076 0.000 2.653 85 F HA 0.554 5.081 4.527 0.001 0.000 0.304 85 F C 1.968 177.762 175.800 -0.010 0.000 1.092 85 F CA -0.923 57.043 58.000 -0.057 0.000 1.279 85 F CB -0.509 38.437 39.000 -0.091 0.000 1.044 85 F HN 0.067 nan 8.300 nan 0.000 0.564 86 A N 0.079 122.978 122.820 0.130 0.000 1.873 86 A HA -0.225 4.096 4.320 0.001 0.000 0.218 86 A C 2.319 179.968 177.584 0.108 0.000 1.193 86 A CA 2.708 54.822 52.037 0.128 0.000 0.629 86 A CB -1.179 17.870 19.000 0.083 0.000 0.826 86 A HN 0.305 nan 8.150 nan 0.000 0.447 87 T N 0.344 114.941 114.554 0.071 0.000 2.746 87 T HA -0.063 4.288 4.350 0.001 0.000 0.267 87 T C 1.799 176.562 174.700 0.105 0.000 1.039 87 T CA 1.368 63.506 62.100 0.064 0.000 1.142 87 T CB -0.364 68.523 68.868 0.033 0.000 0.866 87 T HN 0.340 nan 8.240 nan 0.000 0.444 88 L N 0.892 122.208 121.223 0.155 0.000 2.131 88 L HA -0.104 4.237 4.340 0.001 0.000 0.210 88 L C 2.861 179.901 176.870 0.283 0.000 1.092 88 L CA 0.895 55.880 54.840 0.242 0.000 0.759 88 L CB -0.520 41.712 42.059 0.290 0.000 0.903 88 L HN 0.306 nan 8.230 nan 0.000 0.435 89 S N 0.032 115.850 115.700 0.198 0.000 2.356 89 S HA -0.215 4.255 4.470 0.001 0.000 0.223 89 S C 1.784 176.463 174.600 0.131 0.000 1.032 89 S CA 1.601 59.927 58.200 0.211 0.000 1.005 89 S CB -0.073 63.262 63.200 0.225 0.000 0.867 89 S HN 0.477 nan 8.310 nan 0.000 0.449 90 E N 0.503 120.753 120.200 0.083 0.000 2.077 90 E HA -0.162 4.188 4.350 0.001 0.000 0.193 90 E C 2.128 178.716 176.600 -0.019 0.000 0.989 90 E CA 1.305 57.712 56.400 0.013 0.000 0.800 90 E CB -0.346 29.368 29.700 0.024 0.000 0.746 90 E HN 0.438 nan 8.360 nan 0.000 0.452 91 L N 0.595 121.838 121.223 0.033 0.000 2.042 91 L HA -0.194 4.146 4.340 0.001 0.000 0.210 91 L C 1.989 178.806 176.870 -0.088 0.000 1.076 91 L CA 1.948 56.773 54.840 -0.025 0.000 0.749 91 L CB -0.248 41.809 42.059 -0.003 0.000 0.893 91 L HN 0.076 nan 8.230 nan 0.000 0.432 92 H N -2.466 116.586 119.070 -0.030 0.000 2.462 92 H HA -0.111 4.446 4.556 0.001 0.000 0.292 92 H C 2.258 177.496 175.328 -0.150 0.000 1.049 92 H CA 1.481 57.542 56.048 0.022 0.000 1.334 92 H CB -0.245 29.705 29.762 0.314 0.000 1.404 92 H HN 0.551 nan 8.280 nan 0.000 0.544 93 C N 0.202 119.288 119.300 -0.357 0.000 2.576 93 C HA -0.064 4.396 4.460 0.001 0.000 0.281 93 C C 2.162 176.947 174.990 -0.342 0.000 1.292 93 C CA 0.885 59.486 59.018 -0.695 0.000 1.697 93 C CB -0.368 26.657 27.740 -1.191 0.000 2.109 93 C HN 0.517 nan 8.230 nan 0.000 0.497 94 D N 0.288 120.544 120.400 -0.241 0.000 2.194 94 D HA -0.023 4.617 4.640 0.001 0.000 0.204 94 D C 2.190 178.344 176.300 -0.245 0.000 0.964 94 D CA 1.039 54.961 54.000 -0.130 0.000 0.846 94 D CB -0.221 40.573 40.800 -0.009 0.000 0.962 94 D HN 0.478 nan 8.370 nan 0.000 0.490 95 K N -0.209 119.982 120.400 -0.350 0.000 2.306 95 K HA 0.254 4.574 4.320 0.001 0.000 0.200 95 K C 2.123 178.360 176.600 -0.605 0.000 1.083 95 K CA 0.100 56.163 56.287 -0.372 0.000 0.959 95 K CB 0.209 32.601 32.500 -0.180 0.000 0.994 95 K HN 0.147 nan 8.250 nan 0.000 0.492 96 L N 0.423 121.342 121.223 -0.506 0.000 2.416 96 L HA 0.093 4.433 4.340 0.001 0.000 0.216 96 L C -0.282 176.449 176.870 -0.231 0.000 1.098 96 L CA 0.165 54.801 54.840 -0.340 0.000 0.840 96 L CB -0.423 41.457 42.059 -0.299 0.000 0.981 96 L HN 0.314 nan 8.230 nan 0.000 0.462 97 H N -0.889 118.205 119.070 0.040 0.000 2.756 97 H HA -0.097 4.459 4.556 0.001 0.000 0.315 97 H C -0.413 175.039 175.328 0.207 0.000 1.210 97 H CA 0.114 56.228 56.048 0.109 0.000 1.150 97 H CB -2.195 27.629 29.762 0.105 0.000 1.463 97 H HN 0.068 nan 8.280 nan 0.000 0.427 98 V N 1.543 121.570 119.914 0.189 0.000 2.348 98 V HA 0.037 4.158 4.120 0.001 0.000 0.270 98 V C 0.992 177.129 176.094 0.072 0.000 1.037 98 V CA -0.622 61.683 62.300 0.009 0.000 0.872 98 V CB 1.680 33.383 31.823 -0.200 0.000 1.002 98 V HN 0.307 nan 8.190 nan 0.000 0.464 99 D N 7.887 128.344 120.400 0.095 0.000 2.520 99 D HA 0.029 4.670 4.640 0.001 0.000 0.243 99 D C -1.494 174.566 176.300 -0.401 0.000 1.160 99 D CA -1.435 52.532 54.000 -0.055 0.000 0.877 99 D CB 1.691 42.514 40.800 0.039 0.000 1.150 99 D HN 0.246 nan 8.370 nan 0.000 0.494 100 P HA -0.131 nan 4.420 nan 0.000 0.223 100 P C 0.931 177.936 177.300 -0.492 0.000 1.144 100 P CA 0.712 63.328 63.100 -0.808 0.000 0.783 100 P CB 0.271 31.660 31.700 -0.518 0.000 0.771 101 E N 0.200 120.230 120.200 -0.283 0.000 2.209 101 E HA -0.201 4.150 4.350 0.001 0.000 0.196 101 E C 1.773 178.284 176.600 -0.149 0.000 0.993 101 E CA 1.255 57.569 56.400 -0.143 0.000 0.819 101 E CB -0.967 28.698 29.700 -0.057 0.000 0.745 101 E HN 0.147 nan 8.360 nan 0.000 0.477 102 N N -0.361 118.191 118.700 -0.246 0.000 2.149 102 N HA -0.159 4.581 4.740 0.001 0.000 0.188 102 N C 1.386 176.829 175.510 -0.111 0.000 1.019 102 N CA 1.276 54.217 53.050 -0.182 0.000 0.857 102 N CB -0.307 38.045 38.487 -0.225 0.000 0.997 102 N HN 0.254 nan 8.380 nan 0.000 0.426 103 F N 1.492 121.411 119.950 -0.052 0.000 2.186 103 F HA -0.001 4.526 4.527 0.000 0.000 0.299 103 F C 2.427 178.194 175.800 -0.055 0.000 1.090 103 F CA 0.623 58.580 58.000 -0.072 0.000 1.307 103 F CB -0.656 38.273 39.000 -0.118 0.000 1.019 103 F HN -0.048 nan 8.300 nan 0.000 0.489 104 R N 0.089 120.646 120.500 0.094 0.000 2.090 104 R HA -0.045 4.296 4.340 0.001 0.000 0.228 104 R C 2.209 178.507 176.300 -0.004 0.000 1.110 104 R CA 0.973 57.099 56.100 0.043 0.000 0.973 104 R CB -0.586 29.721 30.300 0.011 0.000 0.869 104 R HN 0.302 nan 8.270 nan 0.000 0.440 105 L N 0.393 121.576 121.223 -0.067 0.000 2.056 105 L HA -0.173 4.168 4.340 0.001 0.000 0.207 105 L C 2.357 179.202 176.870 -0.042 0.000 1.078 105 L CA 0.666 55.401 54.840 -0.175 0.000 0.749 105 L CB -0.419 41.430 42.059 -0.350 0.000 0.901 105 L HN 0.178 nan 8.230 nan 0.000 0.433 106 L N 0.361 121.595 121.223 0.018 0.000 2.046 106 L HA -0.090 4.250 4.340 0.001 0.000 0.208 106 L C 2.356 179.243 176.870 0.029 0.000 1.077 106 L CA 2.104 56.971 54.840 0.045 0.000 0.747 106 L CB -1.096 41.010 42.059 0.079 0.000 0.896 106 L HN 0.143 nan 8.230 nan 0.000 0.432 107 G N -0.812 108.015 108.800 0.045 0.000 2.440 107 G HA2 -0.299 3.662 3.960 0.001 0.000 0.218 107 G HA3 -0.299 3.662 3.960 0.001 0.000 0.218 107 G C 1.726 176.667 174.900 0.069 0.000 1.154 107 G CA 0.952 46.087 45.100 0.058 0.000 0.767 107 G HN 0.411 nan 8.290 nan 0.000 0.552 108 K N -0.310 120.130 120.400 0.066 0.000 2.026 108 K HA -0.011 4.310 4.320 0.001 0.000 0.208 108 K C 2.600 179.254 176.600 0.091 0.000 1.048 108 K CA 1.116 57.456 56.287 0.088 0.000 0.929 108 K CB -0.264 32.288 32.500 0.086 0.000 0.713 108 K HN 0.214 nan 8.250 nan 0.000 0.439 109 V N 1.406 121.375 119.914 0.093 0.000 2.453 109 V HA -0.198 3.922 4.120 0.001 0.000 0.247 109 V C 2.096 178.197 176.094 0.011 0.000 1.048 109 V CA 1.132 63.474 62.300 0.071 0.000 1.049 109 V CB -0.276 31.601 31.823 0.090 0.000 0.672 109 V HN 0.260 nan 8.190 nan 0.000 0.457 110 L N 0.017 121.238 121.223 -0.004 0.000 2.046 110 L HA -0.110 4.230 4.340 0.001 0.000 0.208 110 L C 2.366 179.211 176.870 -0.042 0.000 1.077 110 L CA 1.884 56.697 54.840 -0.044 0.000 0.747 110 L CB -0.531 41.469 42.059 -0.098 0.000 0.896 110 L HN 0.124 nan 8.230 nan 0.000 0.432 111 V N -1.181 118.744 119.914 0.019 0.000 2.343 111 V HA -0.361 3.760 4.120 0.001 0.000 0.247 111 V C 2.652 178.682 176.094 -0.107 0.000 1.051 111 V CA 1.863 64.174 62.300 0.018 0.000 1.036 111 V CB -0.785 31.148 31.823 0.183 0.000 0.654 111 V HN 0.646 nan 8.190 nan 0.000 0.451 112 C N -0.737 118.543 119.300 -0.033 0.000 2.413 112 C HA -0.124 4.336 4.460 0.001 0.000 0.276 112 C C 2.746 177.684 174.990 -0.086 0.000 1.248 112 C CA 0.993 59.984 59.018 -0.044 0.000 1.742 112 C CB -0.854 26.878 27.740 -0.013 0.000 2.017 112 C HN 0.448 nan 8.230 nan 0.000 0.481 113 V N 0.892 120.756 119.914 -0.083 0.000 2.343 113 V HA -0.213 3.908 4.120 0.001 0.000 0.247 113 V C 2.322 178.352 176.094 -0.106 0.000 1.051 113 V CA 1.808 64.075 62.300 -0.055 0.000 1.036 113 V CB -0.606 31.179 31.823 -0.064 0.000 0.654 113 V HN 0.558 nan 8.190 nan 0.000 0.451 114 L N 0.052 121.127 121.223 -0.247 0.000 2.083 114 L HA -0.177 4.163 4.340 0.001 0.000 0.209 114 L C 2.704 179.295 176.870 -0.466 0.000 1.083 114 L CA 1.564 56.203 54.840 -0.334 0.000 0.752 114 L CB -0.793 40.884 42.059 -0.636 0.000 0.899 114 L HN 0.374 nan 8.230 nan 0.000 0.433 115 A N -1.117 121.306 122.820 -0.661 0.000 1.898 115 A HA -0.260 4.061 4.320 0.001 0.000 0.216 115 A C 2.260 179.835 177.584 -0.015 0.000 1.181 115 A CA 1.531 53.367 52.037 -0.335 0.000 0.620 115 A CB -0.894 18.040 19.000 -0.110 0.000 0.819 115 A HN 0.507 nan 8.150 nan 0.000 0.442 116 H N -2.076 116.927 119.070 -0.111 0.000 2.357 116 H HA -0.203 4.354 4.556 0.001 0.000 0.301 116 H C 2.146 177.419 175.328 -0.092 0.000 1.082 116 H CA 1.989 57.994 56.048 -0.072 0.000 1.342 116 H CB -0.057 29.664 29.762 -0.069 0.000 1.389 116 H HN 0.695 nan 8.280 nan 0.000 0.511 117 H N -0.861 118.040 119.070 -0.282 0.000 2.357 117 H HA -0.094 4.462 4.556 0.001 0.000 0.301 117 H C 1.230 176.219 175.328 -0.565 0.000 1.082 117 H CA 2.063 57.801 56.048 -0.516 0.000 1.342 117 H CB 0.031 29.411 29.762 -0.637 0.000 1.389 117 H HN 0.244 nan 8.280 nan 0.000 0.511 118 F N -0.730 119.197 119.950 -0.039 0.000 2.704 118 F HA 0.243 4.771 4.527 0.001 0.000 0.304 118 F C 1.930 177.736 175.800 0.010 0.000 1.094 118 F CA 0.507 58.504 58.000 -0.005 0.000 1.275 118 F CB 0.144 39.192 39.000 0.080 0.000 1.073 118 F HN 0.386 nan 8.300 nan 0.000 0.586 119 G N 2.022 110.902 108.800 0.133 0.000 2.652 119 G HA2 -0.480 3.480 3.960 0.001 0.000 0.318 119 G HA3 -0.480 3.480 3.960 0.001 0.000 0.318 119 G C 1.418 176.425 174.900 0.178 0.000 1.295 119 G CA 0.938 46.107 45.100 0.115 0.000 0.999 119 G HN 0.473 nan 8.290 nan 0.000 0.548 120 K N 0.775 121.250 120.400 0.125 0.000 2.360 120 K HA -0.002 4.319 4.320 0.001 0.000 0.201 120 K C 2.056 178.733 176.600 0.128 0.000 1.046 120 K CA 2.038 58.393 56.287 0.113 0.000 0.940 120 K CB -0.097 32.447 32.500 0.072 0.000 0.748 120 K HN 0.601 nan 8.250 nan 0.000 0.465 121 E N 0.223 120.522 120.200 0.164 0.000 2.338 121 E HA -0.109 4.242 4.350 0.001 0.000 0.197 121 E C -0.429 176.268 176.600 0.163 0.000 1.007 121 E CA 0.147 56.634 56.400 0.145 0.000 0.849 121 E CB 0.060 29.863 29.700 0.172 0.000 0.774 121 E HN 0.350 nan 8.360 nan 0.000 0.506 122 F N 2.412 122.401 119.950 0.064 0.000 2.573 122 F HA 0.098 4.625 4.527 0.001 0.000 0.349 122 F C 0.201 176.028 175.800 0.045 0.000 1.213 122 F CA -0.413 57.610 58.000 0.039 0.000 1.300 122 F CB -0.318 38.729 39.000 0.078 0.000 1.661 122 F HN -0.202 nan 8.300 nan 0.000 0.616 123 T N 1.560 116.045 114.554 -0.116 0.000 2.813 123 T HA 0.207 4.558 4.350 0.001 0.000 0.297 123 T C -1.609 172.982 174.700 -0.183 0.000 1.036 123 T CA -1.446 60.599 62.100 -0.092 0.000 1.044 123 T CB 1.052 69.886 68.868 -0.057 0.000 0.993 123 T HN 0.155 nan 8.240 nan 0.000 0.535 124 P HA -0.026 nan 4.420 nan 0.000 0.215 124 P C -1.465 175.771 177.300 -0.107 0.000 1.157 124 P CA 1.271 64.320 63.100 -0.085 0.000 0.874 124 P CB -1.202 30.481 31.700 -0.028 0.000 0.790 125 P HA -0.079 nan 4.420 nan 0.000 0.218 125 P C 1.568 178.806 177.300 -0.104 0.000 1.149 125 P CA 0.968 64.024 63.100 -0.073 0.000 0.817 125 P CB -0.433 31.237 31.700 -0.049 0.000 0.785 126 V N 0.040 119.850 119.914 -0.173 0.000 2.427 126 V HA -0.242 3.879 4.120 0.001 0.000 0.248 126 V C 2.740 178.667 176.094 -0.278 0.000 1.051 126 V CA 1.755 63.944 62.300 -0.185 0.000 1.048 126 V CB -1.216 30.462 31.823 -0.242 0.000 0.666 126 V HN 0.188 nan 8.190 nan 0.000 0.456 127 Q N 0.321 119.783 119.800 -0.562 0.000 2.050 127 Q HA -0.234 4.106 4.340 0.001 0.000 0.202 127 Q C 2.290 178.274 176.000 -0.028 0.000 0.980 127 Q CA 2.142 57.688 55.803 -0.428 0.000 0.840 127 Q CB -0.313 28.247 28.738 -0.297 0.000 0.898 127 Q HN 0.599 nan 8.270 nan 0.000 0.424 128 A N 0.916 123.710 122.820 -0.042 0.000 1.917 128 A HA -0.198 4.123 4.320 0.001 0.000 0.219 128 A C 2.305 179.906 177.584 0.027 0.000 1.182 128 A CA 2.003 54.046 52.037 0.010 0.000 0.633 128 A CB -1.099 17.896 19.000 -0.008 0.000 0.819 128 A HN 0.602 nan 8.150 nan 0.000 0.448 129 A N -1.747 121.079 122.820 0.010 0.000 1.902 129 A HA -0.084 4.236 4.320 0.001 0.000 0.217 129 A C 2.103 179.671 177.584 -0.027 0.000 1.181 129 A CA 1.550 53.573 52.037 -0.024 0.000 0.623 129 A CB -0.808 18.157 19.000 -0.058 0.000 0.818 129 A HN 0.586 nan 8.150 nan 0.000 0.443 130 Y N 0.322 120.649 120.300 0.044 0.000 2.274 130 Y HA -0.210 4.340 4.550 0.001 0.000 0.290 130 Y C 2.858 178.836 175.900 0.131 0.000 1.145 130 Y CA 1.733 59.915 58.100 0.137 0.000 1.203 130 Y CB -0.013 38.616 38.460 0.283 0.000 0.984 130 Y HN 0.340 nan 8.280 nan 0.000 0.533 131 Q N 0.462 120.399 119.800 0.230 0.000 2.084 131 Q HA -0.199 4.141 4.340 0.001 0.000 0.202 131 Q C 2.033 178.092 176.000 0.099 0.000 0.978 131 Q CA 1.381 57.281 55.803 0.162 0.000 0.844 131 Q CB -0.302 28.510 28.738 0.123 0.000 0.898 131 Q HN 0.523 nan 8.270 nan 0.000 0.426 132 K N 0.104 120.537 120.400 0.055 0.000 2.057 132 K HA -0.096 4.224 4.320 0.001 0.000 0.207 132 K C 2.230 178.832 176.600 0.003 0.000 1.049 132 K CA 1.270 57.569 56.287 0.019 0.000 0.931 132 K CB -0.115 32.382 32.500 -0.005 0.000 0.714 132 K HN 0.005 nan 8.250 nan 0.000 0.440 133 V N 1.501 121.402 119.914 -0.022 0.000 2.307 133 V HA -0.211 3.909 4.120 0.001 0.000 0.245 133 V C 2.415 178.529 176.094 0.032 0.000 1.045 133 V CA 1.867 64.130 62.300 -0.061 0.000 1.024 133 V CB -0.436 31.276 31.823 -0.183 0.000 0.651 133 V HN 0.243 nan 8.190 nan 0.000 0.449 134 V N -0.857 119.146 119.914 0.147 0.000 2.515 134 V HA -0.087 4.033 4.120 0.001 0.000 0.250 134 V C 2.438 178.590 176.094 0.098 0.000 1.058 134 V CA 1.781 64.199 62.300 0.197 0.000 1.064 134 V CB -1.262 30.694 31.823 0.222 0.000 0.675 134 V HN 0.370 nan 8.190 nan 0.000 0.461 135 A N 1.483 124.344 122.820 0.069 0.000 1.898 135 A HA 0.079 4.400 4.320 0.001 0.000 0.216 135 A C 2.408 179.997 177.584 0.009 0.000 1.181 135 A CA 1.894 53.955 52.037 0.040 0.000 0.620 135 A CB -1.509 17.514 19.000 0.038 0.000 0.819 135 A HN 0.693 nan 8.150 nan 0.000 0.442 136 G N -0.548 108.248 108.800 -0.007 0.000 2.418 136 G HA2 -0.114 3.847 3.960 0.001 0.000 0.217 136 G HA3 -0.114 3.847 3.960 0.001 0.000 0.217 136 G C 1.500 176.362 174.900 -0.063 0.000 1.158 136 G CA 1.276 46.358 45.100 -0.031 0.000 0.771 136 G HN 0.316 nan 8.290 nan 0.000 0.545 137 V N 1.494 121.352 119.914 -0.093 0.000 2.358 137 V HA -0.105 4.016 4.120 0.001 0.000 0.246 137 V C 3.323 179.256 176.094 -0.267 0.000 1.047 137 V CA 1.958 64.119 62.300 -0.231 0.000 1.035 137 V CB -0.852 30.837 31.823 -0.224 0.000 0.658 137 V HN 0.474 nan 8.190 nan 0.000 0.452 138 A N 0.519 123.269 122.820 -0.117 0.000 1.883 138 A HA -0.250 4.070 4.320 0.001 0.000 0.217 138 A C 2.072 179.633 177.584 -0.037 0.000 1.186 138 A CA 2.179 54.182 52.037 -0.057 0.000 0.624 138 A CB -0.719 18.320 19.000 0.065 0.000 0.822 138 A HN 0.585 nan 8.150 nan 0.000 0.444 139 N N 0.430 119.117 118.700 -0.021 0.000 2.120 139 N HA -0.105 4.635 4.740 0.001 0.000 0.188 139 N C 1.868 177.387 175.510 0.016 0.000 1.024 139 N CA 1.623 54.679 53.050 0.009 0.000 0.852 139 N CB -0.637 37.853 38.487 0.006 0.000 1.003 139 N HN 0.476 nan 8.380 nan 0.000 0.424 140 A N 0.954 123.751 122.820 -0.039 0.000 1.933 140 A HA -0.036 4.284 4.320 0.001 0.000 0.218 140 A C 2.318 179.908 177.584 0.010 0.000 1.175 140 A CA 0.896 52.934 52.037 0.000 0.000 0.628 140 A CB -0.698 18.325 19.000 0.038 0.000 0.814 140 A HN 0.237 nan 8.150 nan 0.000 0.444 141 L N -1.189 119.913 121.223 -0.203 0.000 2.291 141 L HA -0.086 4.254 4.340 0.001 0.000 0.214 141 L C 2.672 179.591 176.870 0.083 0.000 1.120 141 L CA 0.762 55.426 54.840 -0.293 0.000 0.799 141 L CB -0.187 41.234 42.059 -1.063 0.000 0.925 141 L HN 0.451 nan 8.230 nan 0.000 0.446 142 A N -2.096 120.801 122.820 0.128 0.000 2.195 142 A HA -0.116 4.204 4.320 0.001 0.000 0.210 142 A C 2.060 179.817 177.584 0.288 0.000 1.165 142 A CA 0.101 52.219 52.037 0.136 0.000 0.806 142 A CB -0.651 18.340 19.000 -0.014 0.000 0.847 142 A HN 0.427 nan 8.150 nan 0.000 0.482 143 H N 0.188 119.360 119.070 0.171 0.000 2.422 143 H HA -0.026 4.530 4.556 0.001 0.000 0.298 143 H C 0.646 176.093 175.328 0.199 0.000 1.098 143 H CA 1.293 57.429 56.048 0.147 0.000 1.315 143 H CB 0.260 30.081 29.762 0.097 0.000 1.382 143 H HN 0.154 nan 8.280 nan 0.000 0.523 144 K N 0.707 121.212 120.400 0.175 0.000 2.410 144 K HA 0.026 4.347 4.320 0.001 0.000 0.200 144 K C -0.615 176.119 176.600 0.223 0.000 1.023 144 K CA -0.228 56.100 56.287 0.069 0.000 1.149 144 K CB -0.243 32.303 32.500 0.076 0.000 0.859 144 K HN 0.211 nan 8.250 nan 0.000 0.514 145 Y N 1.526 121.895 120.300 0.116 0.000 2.379 145 Y HA 0.041 4.591 4.550 0.001 0.000 0.337 145 Y C 1.166 177.159 175.900 0.155 0.000 1.238 145 Y CA 0.202 58.379 58.100 0.129 0.000 1.405 145 Y CB 0.474 38.980 38.460 0.078 0.000 1.310 145 Y HN 0.313 nan 8.280 nan 0.000 0.569 146 H N 0.000 119.145 119.070 0.125 0.000 2.539 146 H HA 0.000 4.556 4.556 0.001 0.000 0.296 146 H CA 0.000 56.088 56.048 0.067 0.000 1.023 146 H CB 0.000 29.773 29.762 0.018 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496