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 3pi8_1_D DATA FIRST_RESID 2 DATA SEQUENCE MLTAEEKAAV TAFWGKVKVD EVGGEALGRL LVVYPWTQRF FESFGDLSTA DATA SEQUENCE DAVMNNPKVK AHGKKVLDSF SNGMKHLDDL KGTFAALSEL HCDKLHVDPE DATA SEQUENCE NFKLLGNVLV VVLARNFGKE FTPVLQADFQ KVVAGVANAL AHRYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.280 176.300 -0.034 0.000 1.140 2 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 2 M CB 0.000 32.585 32.600 -0.026 0.000 1.302 3 L N 2.973 124.169 121.223 -0.046 0.000 2.439 3 L HA 0.375 4.710 4.340 -0.008 0.000 0.261 3 L C 0.782 177.625 176.870 -0.046 0.000 1.153 3 L CA 0.550 55.356 54.840 -0.057 0.000 0.808 3 L CB 0.779 42.788 42.059 -0.083 0.000 1.126 3 L HN 0.656 nan 8.230 nan 0.000 0.460 4 T N -1.662 112.865 114.554 -0.045 0.000 2.788 4 T HA 0.346 4.691 4.350 -0.008 0.000 0.287 4 T C 1.317 175.994 174.700 -0.038 0.000 1.007 4 T CA -0.022 62.056 62.100 -0.036 0.000 1.005 4 T CB 0.907 69.756 68.868 -0.032 0.000 1.012 4 T HN 0.611 nan 8.240 nan 0.000 0.530 5 A N 0.896 123.699 122.820 -0.029 0.000 1.940 5 A HA -0.115 4.200 4.320 -0.008 0.000 0.219 5 A C 2.233 179.802 177.584 -0.026 0.000 1.176 5 A CA 1.851 53.872 52.037 -0.026 0.000 0.631 5 A CB -1.075 17.914 19.000 -0.019 0.000 0.814 5 A HN 1.034 nan 8.150 nan 0.000 0.446 6 E N -0.095 120.090 120.200 -0.025 0.000 2.152 6 E HA -0.161 4.184 4.350 -0.008 0.000 0.192 6 E C 1.687 178.267 176.600 -0.032 0.000 0.983 6 E CA 1.162 57.549 56.400 -0.023 0.000 0.818 6 E CB -0.349 29.338 29.700 -0.020 0.000 0.758 6 E HN 0.729 nan 8.360 nan 0.000 0.467 7 E N 1.426 121.597 120.200 -0.047 0.000 2.028 7 E HA -0.131 4.214 4.350 -0.008 0.000 0.191 7 E C 2.025 178.572 176.600 -0.088 0.000 0.988 7 E CA 1.121 57.478 56.400 -0.072 0.000 0.799 7 E CB 0.002 29.653 29.700 -0.082 0.000 0.755 7 E HN 0.192 nan 8.360 nan 0.000 0.447 8 K N 0.623 120.976 120.400 -0.078 0.000 2.063 8 K HA -0.176 4.139 4.320 -0.008 0.000 0.208 8 K C 2.172 178.744 176.600 -0.046 0.000 1.048 8 K CA 1.263 57.502 56.287 -0.080 0.000 0.928 8 K CB -0.186 32.276 32.500 -0.063 0.000 0.713 8 K HN 0.065 nan 8.250 nan 0.000 0.442 9 A N 1.402 124.207 122.820 -0.024 0.000 1.877 9 A HA -0.128 4.187 4.320 -0.008 0.000 0.216 9 A C 2.380 179.982 177.584 0.030 0.000 1.186 9 A CA 1.907 53.947 52.037 0.005 0.000 0.620 9 A CB -0.776 18.227 19.000 0.004 0.000 0.822 9 A HN 0.346 nan 8.150 nan 0.000 0.443 10 A N -0.960 121.870 122.820 0.017 0.000 1.930 10 A HA 0.031 4.346 4.320 -0.008 0.000 0.217 10 A C 2.262 179.905 177.584 0.099 0.000 1.175 10 A CA 1.702 53.768 52.037 0.049 0.000 0.627 10 A CB -0.840 18.165 19.000 0.008 0.000 0.815 10 A HN 0.387 nan 8.150 nan 0.000 0.443 11 V N -0.399 119.516 119.914 0.002 0.000 2.379 11 V HA -0.178 3.937 4.120 -0.008 0.000 0.245 11 V C 2.756 178.943 176.094 0.155 0.000 1.044 11 V CA 2.495 64.757 62.300 -0.062 0.000 1.036 11 V CB -0.732 30.849 31.823 -0.405 0.000 0.664 11 V HN 0.638 nan 8.190 nan 0.000 0.453 12 T N 0.213 114.828 114.554 0.102 0.000 2.777 12 T HA -0.121 4.224 4.350 -0.008 0.000 0.266 12 T C 2.021 176.862 174.700 0.234 0.000 1.040 12 T CA 1.467 63.663 62.100 0.160 0.000 1.141 12 T CB -0.420 68.491 68.868 0.072 0.000 0.868 12 T HN 0.559 nan 8.240 nan 0.000 0.444 13 A N 1.210 124.146 122.820 0.193 0.000 1.883 13 A HA -0.059 4.256 4.320 -0.008 0.000 0.217 13 A C 2.035 179.753 177.584 0.224 0.000 1.186 13 A CA 1.506 53.649 52.037 0.177 0.000 0.624 13 A CB -1.027 18.060 19.000 0.144 0.000 0.822 13 A HN 0.487 nan 8.150 nan 0.000 0.444 14 F N -0.917 119.140 119.950 0.178 0.000 2.134 14 F HA -0.170 4.348 4.527 -0.014 0.000 0.299 14 F C 2.186 178.078 175.800 0.153 0.000 1.097 14 F CA 1.650 59.742 58.000 0.154 0.000 1.264 14 F CB -0.340 38.814 39.000 0.257 0.000 1.001 14 F HN 0.525 nan 8.300 nan 0.000 0.479 15 W N 1.449 122.850 121.300 0.169 0.000 2.392 15 W HA -0.128 4.525 4.660 -0.012 0.000 0.279 15 W C 2.094 178.578 176.519 -0.059 0.000 1.225 15 W CA 1.333 58.719 57.345 0.068 0.000 1.233 15 W CB -0.741 28.867 29.460 0.246 0.000 1.122 15 W HN 0.199 nan 8.180 nan 0.000 0.561 16 G N 0.604 109.430 108.800 0.043 0.000 2.498 16 G HA2 -0.263 3.692 3.960 -0.008 0.000 0.219 16 G HA3 -0.263 3.692 3.960 -0.008 0.000 0.219 16 G C 1.443 176.252 174.900 -0.152 0.000 1.119 16 G CA 0.612 45.690 45.100 -0.037 0.000 0.766 16 G HN 0.280 nan 8.290 nan 0.000 0.552 17 K N -0.260 119.981 120.400 -0.265 0.000 2.379 17 K HA 0.198 4.513 4.320 -0.008 0.000 0.194 17 K C 0.248 176.721 176.600 -0.212 0.000 1.031 17 K CA -0.257 55.897 56.287 -0.221 0.000 1.037 17 K CB 0.853 33.227 32.500 -0.210 0.000 0.824 17 K HN 0.103 nan 8.250 nan 0.000 0.516 18 V N 3.331 122.956 119.914 -0.480 0.000 2.446 18 V HA -0.003 4.112 4.120 -0.008 0.000 0.276 18 V C 0.222 176.102 176.094 -0.357 0.000 1.030 18 V CA -0.005 62.003 62.300 -0.487 0.000 1.033 18 V CB 0.461 31.622 31.823 -1.104 0.000 0.993 18 V HN 0.152 nan 8.190 nan 0.000 0.477 19 K N 4.427 124.699 120.400 -0.212 0.000 2.228 19 K HA 0.152 4.467 4.320 -0.008 0.000 0.284 19 K C 0.919 177.412 176.600 -0.178 0.000 1.088 19 K CA -0.234 55.946 56.287 -0.178 0.000 0.941 19 K CB 1.034 33.442 32.500 -0.152 0.000 1.158 19 K HN 0.517 nan 8.250 nan 0.000 0.438 20 V N 3.147 122.957 119.914 -0.174 0.000 2.407 20 V HA -0.283 3.832 4.120 -0.008 0.000 0.248 20 V C 1.993 178.049 176.094 -0.063 0.000 1.055 20 V CA 2.394 64.618 62.300 -0.126 0.000 1.049 20 V CB -0.289 31.496 31.823 -0.063 0.000 0.662 20 V HN 0.853 nan 8.190 nan 0.000 0.455 21 D N -0.555 119.812 120.400 -0.055 0.000 2.123 21 D HA -0.265 4.370 4.640 -0.008 0.000 0.196 21 D C 1.858 178.128 176.300 -0.050 0.000 0.992 21 D CA 1.874 55.850 54.000 -0.040 0.000 0.833 21 D CB -0.470 40.307 40.800 -0.038 0.000 0.954 21 D HN 0.587 nan 8.370 nan 0.000 0.455 22 E N -0.103 120.052 120.200 -0.075 0.000 2.076 22 E HA -0.025 4.320 4.350 -0.008 0.000 0.190 22 E C 2.394 178.946 176.600 -0.079 0.000 0.979 22 E CA 0.414 56.766 56.400 -0.080 0.000 0.807 22 E CB 0.301 29.938 29.700 -0.105 0.000 0.761 22 E HN 0.117 nan 8.360 nan 0.000 0.454 23 V N 0.501 120.360 119.914 -0.093 0.000 2.488 23 V HA -0.103 4.012 4.120 -0.008 0.000 0.246 23 V C 2.244 178.305 176.094 -0.055 0.000 1.046 23 V CA 1.807 64.053 62.300 -0.090 0.000 1.053 23 V CB -0.561 31.184 31.823 -0.130 0.000 0.679 23 V HN 0.373 nan 8.190 nan 0.000 0.458 24 G N 0.265 109.044 108.800 -0.034 0.000 2.421 24 G HA2 -0.161 3.794 3.960 -0.008 0.000 0.216 24 G HA3 -0.161 3.794 3.960 -0.008 0.000 0.216 24 G C 1.651 176.553 174.900 0.004 0.000 1.171 24 G CA 0.965 46.069 45.100 0.007 0.000 0.775 24 G HN 0.560 nan 8.290 nan 0.000 0.543 25 G N 0.254 109.049 108.800 -0.009 0.000 2.446 25 G HA2 -0.198 3.757 3.960 -0.008 0.000 0.217 25 G HA3 -0.198 3.757 3.960 -0.008 0.000 0.217 25 G C 1.570 176.460 174.900 -0.017 0.000 1.168 25 G CA 1.182 46.277 45.100 -0.008 0.000 0.771 25 G HN 0.514 nan 8.290 nan 0.000 0.551 26 E N 0.302 120.484 120.200 -0.030 0.000 2.106 26 E HA -0.027 4.318 4.350 -0.008 0.000 0.192 26 E C 2.790 179.373 176.600 -0.028 0.000 0.984 26 E CA 0.841 57.220 56.400 -0.036 0.000 0.806 26 E CB -0.153 29.517 29.700 -0.050 0.000 0.750 26 E HN 0.365 nan 8.360 nan 0.000 0.458 27 A N 1.349 124.156 122.820 -0.021 0.000 1.872 27 A HA -0.124 4.191 4.320 -0.008 0.000 0.214 27 A C 2.201 179.792 177.584 0.012 0.000 1.187 27 A CA 0.758 52.791 52.037 -0.007 0.000 0.614 27 A CB -0.689 18.303 19.000 -0.012 0.000 0.826 27 A HN 0.360 nan 8.150 nan 0.000 0.442 28 L N -0.513 120.718 121.223 0.012 0.000 2.017 28 L HA -0.153 4.182 4.340 -0.008 0.000 0.208 28 L C 2.640 179.484 176.870 -0.042 0.000 1.073 28 L CA 1.749 56.585 54.840 -0.007 0.000 0.745 28 L CB -0.909 41.142 42.059 -0.012 0.000 0.894 28 L HN 0.487 nan 8.230 nan 0.000 0.432 29 G N -0.519 108.261 108.800 -0.034 0.000 2.446 29 G HA2 -0.295 3.660 3.960 -0.008 0.000 0.217 29 G HA3 -0.295 3.660 3.960 -0.008 0.000 0.217 29 G C 1.657 176.534 174.900 -0.039 0.000 1.168 29 G CA 0.661 45.739 45.100 -0.037 0.000 0.771 29 G HN 0.332 nan 8.290 nan 0.000 0.551 30 R N -0.581 119.899 120.500 -0.033 0.000 2.081 30 R HA 0.018 4.352 4.340 -0.008 0.000 0.235 30 R C 2.537 178.813 176.300 -0.041 0.000 1.131 30 R CA 1.043 57.116 56.100 -0.044 0.000 0.960 30 R CB -0.547 29.733 30.300 -0.033 0.000 0.856 30 R HN 0.374 nan 8.270 nan 0.000 0.436 31 L N 1.262 122.497 121.223 0.020 0.000 2.013 31 L HA -0.216 4.119 4.340 -0.008 0.000 0.212 31 L C 1.985 178.860 176.870 0.009 0.000 1.073 31 L CA 1.787 56.683 54.840 0.092 0.000 0.753 31 L CB -0.324 41.799 42.059 0.106 0.000 0.890 31 L HN 0.159 nan 8.230 nan 0.000 0.432 32 L N -1.909 119.296 121.223 -0.029 0.000 2.141 32 L HA -0.149 4.186 4.340 -0.008 0.000 0.209 32 L C 2.335 179.160 176.870 -0.076 0.000 1.094 32 L CA 0.725 55.541 54.840 -0.040 0.000 0.763 32 L CB -0.545 41.494 42.059 -0.034 0.000 0.908 32 L HN 0.171 nan 8.230 nan 0.000 0.437 33 V N -0.886 118.974 119.914 -0.090 0.000 2.346 33 V HA -0.162 3.953 4.120 -0.008 0.000 0.244 33 V C 2.331 178.314 176.094 -0.184 0.000 1.037 33 V CA 1.111 63.348 62.300 -0.105 0.000 1.029 33 V CB 0.152 31.925 31.823 -0.083 0.000 0.663 33 V HN 0.154 nan 8.190 nan 0.000 0.454 34 V N -1.488 118.248 119.914 -0.297 0.000 2.407 34 V HA -0.097 4.018 4.120 -0.008 0.000 0.245 34 V C 0.795 176.424 176.094 -0.775 0.000 1.041 34 V CA 1.234 63.200 62.300 -0.557 0.000 1.040 34 V CB -0.500 30.865 31.823 -0.762 0.000 0.671 34 V HN 0.594 nan 8.190 nan 0.000 0.455 35 Y N -0.108 119.973 120.300 -0.365 0.000 2.915 35 Y HA 0.397 4.950 4.550 0.004 0.000 0.350 35 Y C -1.910 173.455 175.900 -0.891 0.000 1.061 35 Y CA -2.990 54.563 58.100 -0.911 0.000 1.179 35 Y CB 0.220 38.023 38.460 -1.096 0.000 1.180 35 Y HN 0.218 nan 8.280 nan 0.000 0.605 36 P HA -0.152 nan 4.420 nan 0.000 0.222 36 P C 1.213 178.528 177.300 0.025 0.000 1.147 36 P CA 1.268 64.318 63.100 -0.084 0.000 0.790 36 P CB -0.061 31.661 31.700 0.037 0.000 0.780 37 W N 0.417 121.804 121.300 0.146 0.000 2.465 37 W HA -0.100 4.559 4.660 -0.002 0.000 0.268 37 W C 1.489 178.113 176.519 0.175 0.000 1.242 37 W CA 1.565 58.981 57.345 0.119 0.000 1.248 37 W CB -2.495 27.029 29.460 0.106 0.000 1.118 37 W HN -0.077 nan 8.180 nan 0.000 0.587 38 T N -1.521 112.984 114.554 -0.083 0.000 3.007 38 T HA -0.180 4.165 4.350 -0.008 0.000 0.270 38 T C 1.529 176.482 174.700 0.422 0.000 1.107 38 T CA 1.529 63.803 62.100 0.290 0.000 1.118 38 T CB -0.583 68.359 68.868 0.124 0.000 0.889 38 T HN 0.460 nan 8.240 nan 0.000 0.506 39 Q N 0.595 120.537 119.800 0.236 0.000 2.181 39 Q HA -0.055 4.280 4.340 -0.008 0.000 0.205 39 Q C 2.503 178.596 176.000 0.154 0.000 0.980 39 Q CA 1.098 57.043 55.803 0.236 0.000 0.862 39 Q CB -0.286 28.527 28.738 0.125 0.000 0.905 39 Q HN 0.533 nan 8.270 nan 0.000 0.429 40 R N 0.160 120.679 120.500 0.033 0.000 2.139 40 R HA -0.170 4.165 4.340 -0.008 0.000 0.243 40 R C 1.482 177.601 176.300 -0.302 0.000 1.145 40 R CA 1.319 57.322 56.100 -0.162 0.000 0.976 40 R CB -0.116 30.012 30.300 -0.286 0.000 0.866 40 R HN 0.250 nan 8.270 nan 0.000 0.449 41 F N -1.151 118.692 119.950 -0.180 0.000 2.502 41 F HA -0.024 4.497 4.527 -0.010 0.000 0.298 41 F C 0.574 175.824 175.800 -0.916 0.000 1.111 41 F CA 0.537 58.217 58.000 -0.534 0.000 1.445 41 F CB 0.286 38.877 39.000 -0.682 0.000 1.081 41 F HN -0.061 nan 8.300 nan 0.000 0.558 42 F N -0.307 119.557 119.950 -0.145 0.000 2.879 42 F HA 0.203 4.727 4.527 -0.005 0.000 0.354 42 F C 1.429 177.075 175.800 -0.256 0.000 1.291 42 F CA -0.861 56.836 58.000 -0.506 0.000 1.238 42 F CB -0.502 38.037 39.000 -0.768 0.000 1.005 42 F HN -0.096 nan 8.300 nan 0.000 0.508 43 E N -0.036 120.142 120.200 -0.035 0.000 2.118 43 E HA -0.213 4.132 4.350 -0.008 0.000 0.195 43 E C 1.905 178.567 176.600 0.103 0.000 0.992 43 E CA 1.914 58.334 56.400 0.032 0.000 0.804 43 E CB -0.635 29.059 29.700 -0.010 0.000 0.741 43 E HN 0.303 nan 8.360 nan 0.000 0.458 44 S N -0.586 115.196 115.700 0.137 0.000 2.522 44 S HA 0.003 4.468 4.470 -0.008 0.000 0.227 44 S C 1.367 176.186 174.600 0.366 0.000 0.986 44 S CA 0.130 58.459 58.200 0.215 0.000 0.929 44 S CB -0.442 62.879 63.200 0.202 0.000 0.769 44 S HN 0.177 nan 8.310 nan 0.000 0.529 45 F N 2.904 122.912 119.950 0.096 0.000 2.502 45 F HA 0.338 4.858 4.527 -0.011 0.000 0.298 45 F C 1.966 177.800 175.800 0.057 0.000 1.111 45 F CA -0.091 57.960 58.000 0.084 0.000 1.445 45 F CB -0.946 38.123 39.000 0.114 0.000 1.081 45 F HN 0.532 nan 8.300 nan 0.000 0.558 46 G N -0.355 108.584 108.800 0.233 0.000 2.460 46 G HA2 -0.201 3.754 3.960 -0.008 0.000 0.207 46 G HA3 -0.201 3.754 3.960 -0.008 0.000 0.207 46 G C -1.065 173.902 174.900 0.111 0.000 1.170 46 G CA -0.405 44.774 45.100 0.132 0.000 1.151 46 G HN 0.103 nan 8.290 nan 0.000 0.575 47 D N 1.262 121.710 120.400 0.080 0.000 2.338 47 D HA 0.496 5.131 4.640 -0.008 0.000 0.255 47 D C 1.056 177.396 176.300 0.067 0.000 1.237 47 D CA 0.116 54.153 54.000 0.062 0.000 0.883 47 D CB 0.178 41.003 40.800 0.042 0.000 1.087 47 D HN 0.462 nan 8.370 nan 0.000 0.485 48 L N 3.053 124.316 121.223 0.066 0.000 3.288 48 L HA 0.124 4.459 4.340 -0.008 0.000 0.293 48 L C 1.641 178.536 176.870 0.041 0.000 1.294 48 L CA -0.223 54.652 54.840 0.059 0.000 1.006 48 L CB 0.240 42.346 42.059 0.079 0.000 1.407 48 L HN 0.324 nan 8.230 nan 0.000 0.592 49 S N -1.748 113.973 115.700 0.035 0.000 2.414 49 S HA 0.002 4.466 4.470 -0.008 0.000 0.227 49 S C 1.075 175.686 174.600 0.019 0.000 1.022 49 S CA 0.679 58.895 58.200 0.027 0.000 0.958 49 S CB -0.314 62.901 63.200 0.025 0.000 0.797 49 S HN 0.479 nan 8.310 nan 0.000 0.493 50 T N -2.542 112.021 114.554 0.015 0.000 2.926 50 T HA 0.836 5.181 4.350 -0.008 0.000 0.289 50 T C 1.189 175.890 174.700 0.001 0.000 1.054 50 T CA -0.420 61.683 62.100 0.006 0.000 1.015 50 T CB 1.470 70.340 68.868 0.005 0.000 1.167 50 T HN 0.137 nan 8.240 nan 0.000 0.526 51 A N 1.089 123.904 122.820 -0.008 0.000 1.883 51 A HA -0.130 4.184 4.320 -0.008 0.000 0.217 51 A C 1.919 179.496 177.584 -0.012 0.000 1.186 51 A CA 2.039 54.067 52.037 -0.015 0.000 0.624 51 A CB -1.174 17.813 19.000 -0.022 0.000 0.822 51 A HN 0.953 nan 8.150 nan 0.000 0.444 52 D N 0.371 120.766 120.400 -0.009 0.000 2.117 52 D HA -0.109 4.526 4.640 -0.008 0.000 0.197 52 D C 2.174 178.473 176.300 -0.003 0.000 0.987 52 D CA 1.511 55.507 54.000 -0.008 0.000 0.829 52 D CB -0.479 40.317 40.800 -0.006 0.000 0.961 52 D HN 0.484 nan 8.370 nan 0.000 0.460 53 A N 1.214 124.036 122.820 0.004 0.000 1.902 53 A HA -0.097 4.218 4.320 -0.008 0.000 0.217 53 A C 2.634 180.228 177.584 0.017 0.000 1.181 53 A CA 1.019 53.063 52.037 0.012 0.000 0.623 53 A CB -0.760 18.251 19.000 0.019 0.000 0.818 53 A HN 0.131 nan 8.150 nan 0.000 0.443 54 V N 0.110 120.033 119.914 0.014 0.000 2.261 54 V HA -0.290 3.825 4.120 -0.008 0.000 0.246 54 V C 2.703 178.801 176.094 0.007 0.000 1.047 54 V CA 2.086 64.396 62.300 0.016 0.000 1.015 54 V CB -0.673 31.151 31.823 0.002 0.000 0.642 54 V HN 0.507 nan 8.190 nan 0.000 0.446 55 M N 0.221 119.818 119.600 -0.005 0.000 2.117 55 M HA -0.088 4.387 4.480 -0.008 0.000 0.262 55 M C 1.728 178.022 176.300 -0.009 0.000 1.065 55 M CA 1.489 56.782 55.300 -0.012 0.000 1.114 55 M CB -1.511 31.077 32.600 -0.020 0.000 1.361 55 M HN 0.369 nan 8.290 nan 0.000 0.408 56 N N 0.713 119.410 118.700 -0.006 0.000 2.398 56 N HA -0.015 4.720 4.740 -0.008 0.000 0.188 56 N C 0.393 175.901 175.510 -0.004 0.000 1.122 56 N CA 0.033 53.078 53.050 -0.008 0.000 0.866 56 N CB -0.301 38.181 38.487 -0.008 0.000 0.970 56 N HN 0.390 nan 8.380 nan 0.000 0.462 57 N N 2.390 121.095 118.700 0.007 0.000 2.440 57 N HA -0.003 4.732 4.740 -0.008 0.000 0.265 57 N C -1.775 173.728 175.510 -0.013 0.000 1.239 57 N CA -0.997 52.060 53.050 0.012 0.000 0.909 57 N CB 1.585 40.103 38.487 0.051 0.000 1.066 57 N HN -0.032 nan 8.380 nan 0.000 0.474 58 P HA -0.075 nan 4.420 nan 0.000 0.217 58 P C 0.842 178.079 177.300 -0.105 0.000 1.150 58 P CA 1.411 64.475 63.100 -0.059 0.000 0.832 58 P CB 0.334 31.998 31.700 -0.060 0.000 0.787 59 K N -0.626 119.652 120.400 -0.203 0.000 2.103 59 K HA -0.042 4.272 4.320 -0.008 0.000 0.204 59 K C 1.968 178.408 176.600 -0.266 0.000 1.052 59 K CA 0.933 56.939 56.287 -0.469 0.000 0.945 59 K CB -0.777 31.082 32.500 -1.069 0.000 0.722 59 K HN -0.011 nan 8.250 nan 0.000 0.443 60 V N 2.069 121.984 119.914 0.002 0.000 2.255 60 V HA -0.310 3.805 4.120 -0.008 0.000 0.247 60 V C 2.092 178.233 176.094 0.079 0.000 1.051 60 V CA 1.844 64.226 62.300 0.137 0.000 1.018 60 V CB -0.377 31.495 31.823 0.082 0.000 0.641 60 V HN 0.310 nan 8.190 nan 0.000 0.445 61 K N 0.069 120.483 120.400 0.024 0.000 2.032 61 K HA -0.170 4.145 4.320 -0.008 0.000 0.209 61 K C 2.317 178.933 176.600 0.027 0.000 1.048 61 K CA 1.611 57.906 56.287 0.013 0.000 0.927 61 K CB -0.522 31.973 32.500 -0.009 0.000 0.712 61 K HN 0.479 nan 8.250 nan 0.000 0.441 62 A N 0.894 123.724 122.820 0.016 0.000 1.883 62 A HA -0.245 4.070 4.320 -0.008 0.000 0.217 62 A C 2.015 179.660 177.584 0.102 0.000 1.186 62 A CA 1.990 54.046 52.037 0.032 0.000 0.624 62 A CB -0.815 18.180 19.000 -0.008 0.000 0.822 62 A HN 0.391 nan 8.150 nan 0.000 0.444 63 H N -0.548 118.556 119.070 0.056 0.000 2.389 63 H HA 0.035 4.586 4.556 -0.010 0.000 0.299 63 H C 2.185 177.601 175.328 0.147 0.000 1.081 63 H CA 1.597 57.741 56.048 0.159 0.000 1.345 63 H CB -0.550 29.417 29.762 0.342 0.000 1.393 63 H HN 0.357 nan 8.280 nan 0.000 0.520 64 G N 0.884 109.738 108.800 0.090 0.000 2.440 64 G HA2 -0.317 3.638 3.960 -0.008 0.000 0.218 64 G HA3 -0.317 3.638 3.960 -0.008 0.000 0.218 64 G C 1.771 176.686 174.900 0.025 0.000 1.154 64 G CA 0.816 45.937 45.100 0.034 0.000 0.767 64 G HN 0.320 nan 8.290 nan 0.000 0.552 65 K N 0.802 121.218 120.400 0.027 0.000 2.097 65 K HA -0.069 4.246 4.320 -0.008 0.000 0.206 65 K C 2.403 179.030 176.600 0.045 0.000 1.049 65 K CA 1.106 57.413 56.287 0.033 0.000 0.933 65 K CB -0.270 32.245 32.500 0.024 0.000 0.717 65 K HN 0.221 nan 8.250 nan 0.000 0.442 66 K N 0.482 120.887 120.400 0.009 0.000 2.097 66 K HA -0.080 4.235 4.320 -0.008 0.000 0.205 66 K C 2.098 178.711 176.600 0.022 0.000 1.050 66 K CA 1.132 57.422 56.287 0.005 0.000 0.938 66 K CB -0.055 32.428 32.500 -0.029 0.000 0.718 66 K HN 0.004 nan 8.250 nan 0.000 0.442 67 V N 1.854 121.763 119.914 -0.008 0.000 2.295 67 V HA -0.236 3.879 4.120 -0.008 0.000 0.246 67 V C 2.321 178.609 176.094 0.324 0.000 1.049 67 V CA 1.387 63.764 62.300 0.128 0.000 1.024 67 V CB -0.414 31.504 31.823 0.158 0.000 0.648 67 V HN 0.278 nan 8.190 nan 0.000 0.447 68 L N -0.133 121.270 121.223 0.299 0.000 2.217 68 L HA -0.089 4.246 4.340 -0.008 0.000 0.211 68 L C 2.276 179.385 176.870 0.398 0.000 1.107 68 L CA 1.632 56.717 54.840 0.408 0.000 0.783 68 L CB -1.207 41.000 42.059 0.247 0.000 0.919 68 L HN 0.385 nan 8.230 nan 0.000 0.442 69 D N -0.798 119.750 120.400 0.246 0.000 2.144 69 D HA -0.173 4.462 4.640 -0.008 0.000 0.199 69 D C 2.352 178.769 176.300 0.196 0.000 0.984 69 D CA 1.436 55.557 54.000 0.201 0.000 0.834 69 D CB 0.150 41.022 40.800 0.120 0.000 0.955 69 D HN 0.133 nan 8.370 nan 0.000 0.465 70 S N -1.040 114.769 115.700 0.181 0.000 2.387 70 S HA -0.100 4.365 4.470 -0.008 0.000 0.226 70 S C 1.886 176.585 174.600 0.166 0.000 1.026 70 S CA 0.458 58.727 58.200 0.113 0.000 0.972 70 S CB -0.344 62.918 63.200 0.103 0.000 0.814 70 S HN 0.087 nan 8.310 nan 0.000 0.477 71 F N 2.051 122.136 119.950 0.226 0.000 2.102 71 F HA -0.028 4.498 4.527 -0.001 0.000 0.298 71 F C 2.892 178.739 175.800 0.078 0.000 1.105 71 F CA 1.608 59.724 58.000 0.194 0.000 1.239 71 F CB -0.768 38.352 39.000 0.199 0.000 0.991 71 F HN 0.170 nan 8.300 nan 0.000 0.474 72 S N -0.065 115.890 115.700 0.425 0.000 2.387 72 S HA -0.274 4.191 4.470 -0.008 0.000 0.230 72 S C 1.846 176.541 174.600 0.158 0.000 1.035 72 S CA 1.542 59.958 58.200 0.361 0.000 1.014 72 S CB -0.617 62.901 63.200 0.531 0.000 0.836 72 S HN 0.389 nan 8.310 nan 0.000 0.466 73 N N 1.457 120.234 118.700 0.128 0.000 2.120 73 N HA -0.070 4.665 4.740 -0.008 0.000 0.188 73 N C 1.765 177.304 175.510 0.049 0.000 1.024 73 N CA 1.659 54.744 53.050 0.057 0.000 0.852 73 N CB -0.885 37.574 38.487 -0.047 0.000 1.003 73 N HN 0.368 nan 8.380 nan 0.000 0.424 74 G N 0.103 108.910 108.800 0.012 0.000 2.432 74 G HA2 -0.175 3.780 3.960 -0.008 0.000 0.219 74 G HA3 -0.175 3.780 3.960 -0.008 0.000 0.219 74 G C 1.403 176.336 174.900 0.054 0.000 1.135 74 G CA 0.538 45.695 45.100 0.094 0.000 0.767 74 G HN 0.232 nan 8.290 nan 0.000 0.550 75 M N 0.256 119.827 119.600 -0.048 0.000 2.358 75 M HA 0.031 4.506 4.480 -0.008 0.000 0.264 75 M C 2.008 178.235 176.300 -0.122 0.000 1.064 75 M CA 1.058 56.253 55.300 -0.174 0.000 1.093 75 M CB -0.471 31.870 32.600 -0.431 0.000 1.401 75 M HN 0.220 nan 8.290 nan 0.000 0.440 76 K N -1.079 119.259 120.400 -0.103 0.000 2.393 76 K HA 0.033 4.348 4.320 -0.008 0.000 0.193 76 K C 0.190 176.475 176.600 -0.526 0.000 1.026 76 K CA 0.403 56.532 56.287 -0.264 0.000 1.064 76 K CB 0.433 32.769 32.500 -0.273 0.000 0.833 76 K HN 0.410 nan 8.250 nan 0.000 0.521 77 H N 0.378 119.414 119.070 -0.057 0.000 2.716 77 H HA 0.138 4.689 4.556 -0.009 0.000 0.230 77 H C 0.797 176.103 175.328 -0.037 0.000 1.401 77 H CA -0.144 55.871 56.048 -0.055 0.000 1.168 77 H CB 0.365 30.078 29.762 -0.083 0.000 1.935 77 H HN 0.007 nan 8.280 nan 0.000 0.538 78 L N -0.205 121.025 121.223 0.012 0.000 2.191 78 L HA -0.144 4.191 4.340 -0.008 0.000 0.212 78 L C 1.235 178.111 176.870 0.009 0.000 1.103 78 L CA 1.256 56.095 54.840 -0.001 0.000 0.769 78 L CB 0.104 42.132 42.059 -0.051 0.000 0.908 78 L HN 0.185 nan 8.230 nan 0.000 0.438 79 D N -1.362 119.046 120.400 0.014 0.000 2.350 79 D HA -0.034 4.601 4.640 -0.008 0.000 0.213 79 D C 0.371 176.683 176.300 0.019 0.000 1.031 79 D CA 0.643 54.648 54.000 0.010 0.000 0.861 79 D CB 0.267 41.068 40.800 0.001 0.000 0.926 79 D HN 0.115 nan 8.370 nan 0.000 0.520 80 D N 0.163 120.587 120.400 0.041 0.000 2.886 80 D HA 0.160 4.795 4.640 -0.008 0.000 0.355 80 D C 1.304 177.616 176.300 0.020 0.000 1.274 80 D CA -0.135 53.876 54.000 0.018 0.000 0.836 80 D CB -0.029 40.776 40.800 0.010 0.000 1.109 80 D HN -0.045 nan 8.370 nan 0.000 0.488 81 L N 0.282 121.540 121.223 0.058 0.000 2.072 81 L HA -0.074 4.261 4.340 -0.008 0.000 0.205 81 L C 2.293 179.253 176.870 0.150 0.000 1.079 81 L CA 0.664 55.599 54.840 0.159 0.000 0.752 81 L CB -0.187 41.960 42.059 0.146 0.000 0.906 81 L HN 0.087 nan 8.230 nan 0.000 0.436 82 K N 0.354 120.759 120.400 0.008 0.000 2.103 82 K HA -0.128 4.186 4.320 -0.008 0.000 0.207 82 K C 2.052 178.583 176.600 -0.115 0.000 1.048 82 K CA 1.577 57.799 56.287 -0.109 0.000 0.930 82 K CB -0.763 31.584 32.500 -0.256 0.000 0.716 82 K HN 0.406 nan 8.250 nan 0.000 0.444 83 G N 0.785 109.525 108.800 -0.100 0.000 2.394 83 G HA2 -0.181 3.774 3.960 -0.008 0.000 0.215 83 G HA3 -0.181 3.774 3.960 -0.008 0.000 0.215 83 G C 1.519 176.323 174.900 -0.161 0.000 1.165 83 G CA 1.028 46.057 45.100 -0.119 0.000 0.784 83 G HN 0.239 nan 8.290 nan 0.000 0.535 84 T N 0.993 115.417 114.554 -0.217 0.000 2.759 84 T HA -0.083 4.262 4.350 -0.008 0.000 0.269 84 T C 1.551 175.941 174.700 -0.518 0.000 1.042 84 T CA 0.902 62.738 62.100 -0.440 0.000 1.140 84 T CB -0.273 68.244 68.868 -0.586 0.000 0.864 84 T HN 0.247 nan 8.240 nan 0.000 0.455 85 F N 0.503 120.360 119.950 -0.155 0.000 2.641 85 F HA 0.554 5.077 4.527 -0.008 0.000 0.302 85 F C 2.007 177.740 175.800 -0.112 0.000 1.098 85 F CA -0.688 57.219 58.000 -0.154 0.000 1.318 85 F CB -0.404 38.470 39.000 -0.210 0.000 1.035 85 F HN 0.077 nan 8.300 nan 0.000 0.551 86 A N 0.612 123.438 122.820 0.010 0.000 1.883 86 A HA -0.142 4.173 4.320 -0.008 0.000 0.217 86 A C 2.496 180.098 177.584 0.031 0.000 1.186 86 A CA 2.033 54.078 52.037 0.013 0.000 0.624 86 A CB -1.056 17.928 19.000 -0.026 0.000 0.822 86 A HN 0.323 nan 8.150 nan 0.000 0.444 87 A N -0.471 122.352 122.820 0.005 0.000 1.877 87 A HA -0.028 4.287 4.320 -0.008 0.000 0.216 87 A C 2.186 179.805 177.584 0.058 0.000 1.186 87 A CA 1.525 53.572 52.037 0.016 0.000 0.620 87 A CB -0.621 18.373 19.000 -0.011 0.000 0.822 87 A HN 0.472 nan 8.150 nan 0.000 0.443 88 L N -0.802 120.475 121.223 0.090 0.000 2.093 88 L HA -0.140 4.195 4.340 -0.008 0.000 0.208 88 L C 2.891 179.918 176.870 0.261 0.000 1.085 88 L CA 1.292 56.250 54.840 0.197 0.000 0.755 88 L CB -0.417 41.775 42.059 0.221 0.000 0.904 88 L HN 0.491 nan 8.230 nan 0.000 0.435 89 S N -0.178 115.602 115.700 0.134 0.000 2.353 89 S HA -0.286 4.179 4.470 -0.008 0.000 0.222 89 S C 1.996 176.691 174.600 0.158 0.000 1.035 89 S CA 1.832 60.103 58.200 0.120 0.000 1.025 89 S CB -0.171 63.091 63.200 0.103 0.000 0.902 89 S HN 0.446 nan 8.310 nan 0.000 0.440 90 E N -0.160 120.101 120.200 0.102 0.000 2.118 90 E HA -0.183 4.162 4.350 -0.008 0.000 0.195 90 E C 2.112 178.739 176.600 0.045 0.000 0.992 90 E CA 1.292 57.726 56.400 0.057 0.000 0.804 90 E CB -0.213 29.506 29.700 0.032 0.000 0.741 90 E HN 0.490 nan 8.360 nan 0.000 0.458 91 L N 0.305 121.563 121.223 0.058 0.000 2.005 91 L HA -0.166 4.168 4.340 -0.008 0.000 0.207 91 L C 2.004 178.844 176.870 -0.051 0.000 1.072 91 L CA 2.055 56.881 54.840 -0.023 0.000 0.744 91 L CB -0.447 41.575 42.059 -0.062 0.000 0.895 91 L HN 0.145 nan 8.230 nan 0.000 0.433 92 H N -2.202 116.910 119.070 0.070 0.000 2.491 92 H HA -0.131 4.420 4.556 -0.009 0.000 0.290 92 H C 2.196 177.618 175.328 0.157 0.000 1.050 92 H CA 1.427 57.557 56.048 0.137 0.000 1.309 92 H CB -0.293 29.637 29.762 0.280 0.000 1.392 92 H HN 0.546 nan 8.280 nan 0.000 0.554 93 C N -0.269 119.168 119.300 0.228 0.000 2.684 93 C HA -0.013 4.442 4.460 -0.008 0.000 0.283 93 C C 2.460 177.434 174.990 -0.027 0.000 1.346 93 C CA 0.784 59.896 59.018 0.156 0.000 1.707 93 C CB -0.235 27.533 27.740 0.048 0.000 2.137 93 C HN 0.500 nan 8.230 nan 0.000 0.544 94 D N -0.212 120.145 120.400 -0.073 0.000 2.234 94 D HA -0.020 4.614 4.640 -0.008 0.000 0.205 94 D C 2.073 178.200 176.300 -0.290 0.000 0.962 94 D CA 1.100 55.031 54.000 -0.115 0.000 0.855 94 D CB 0.134 40.906 40.800 -0.046 0.000 0.951 94 D HN 0.393 nan 8.370 nan 0.000 0.500 95 K N -1.211 119.024 120.400 -0.274 0.000 2.350 95 K HA 0.323 4.638 4.320 -0.008 0.000 0.196 95 K C 1.460 177.878 176.600 -0.304 0.000 1.084 95 K CA 0.297 56.430 56.287 -0.256 0.000 0.967 95 K CB 0.568 32.987 32.500 -0.136 0.000 0.950 95 K HN 0.064 nan 8.250 nan 0.000 0.512 96 L N -0.403 120.665 121.223 -0.259 0.000 2.609 96 L HA 0.174 4.509 4.340 -0.008 0.000 0.230 96 L C -0.367 176.568 176.870 0.108 0.000 1.087 96 L CA -0.129 54.664 54.840 -0.079 0.000 0.874 96 L CB 0.018 42.029 42.059 -0.080 0.000 1.114 96 L HN 0.313 nan 8.230 nan 0.000 0.488 97 H N -0.296 118.883 119.070 0.182 0.000 2.713 97 H HA -0.113 4.437 4.556 -0.009 0.000 0.311 97 H C -0.126 175.377 175.328 0.292 0.000 1.175 97 H CA 0.213 56.391 56.048 0.217 0.000 1.143 97 H CB -2.097 27.767 29.762 0.169 0.000 1.434 97 H HN 0.034 nan 8.280 nan 0.000 0.418 98 V N 0.973 121.022 119.914 0.225 0.000 2.508 98 V HA 0.002 4.117 4.120 -0.008 0.000 0.281 98 V C 1.141 177.172 176.094 -0.105 0.000 1.041 98 V CA -0.184 62.054 62.300 -0.104 0.000 1.016 98 V CB 1.259 32.885 31.823 -0.329 0.000 0.984 98 V HN 0.339 nan 8.190 nan 0.000 0.478 99 D N 7.403 127.745 120.400 -0.097 0.000 2.425 99 D HA 0.130 4.765 4.640 -0.008 0.000 0.247 99 D C -1.173 174.756 176.300 -0.619 0.000 1.147 99 D CA -1.141 52.720 54.000 -0.231 0.000 0.879 99 D CB 1.325 42.064 40.800 -0.100 0.000 1.179 99 D HN 0.308 nan 8.370 nan 0.000 0.456 100 P HA -0.158 nan 4.420 nan 0.000 0.225 100 P C 0.861 177.828 177.300 -0.556 0.000 1.148 100 P CA 0.667 63.191 63.100 -0.960 0.000 0.779 100 P CB 0.303 31.608 31.700 -0.657 0.000 0.780 101 E N -0.006 119.975 120.200 -0.364 0.000 2.265 101 E HA -0.119 4.226 4.350 -0.008 0.000 0.196 101 E C 1.577 178.076 176.600 -0.169 0.000 0.996 101 E CA 0.589 56.874 56.400 -0.192 0.000 0.832 101 E CB -0.282 29.342 29.700 -0.127 0.000 0.756 101 E HN 0.338 nan 8.360 nan 0.000 0.491 102 N N 0.085 118.629 118.700 -0.259 0.000 2.331 102 N HA -0.100 4.635 4.740 -0.008 0.000 0.180 102 N C 1.611 177.074 175.510 -0.078 0.000 1.019 102 N CA 0.565 53.516 53.050 -0.164 0.000 0.881 102 N CB -0.241 38.159 38.487 -0.145 0.000 0.972 102 N HN 0.142 nan 8.380 nan 0.000 0.435 103 F N 1.793 121.695 119.950 -0.080 0.000 2.171 103 F HA -0.076 4.444 4.527 -0.011 0.000 0.300 103 F C 2.266 178.042 175.800 -0.040 0.000 1.090 103 F CA 0.822 58.771 58.000 -0.085 0.000 1.293 103 F CB -0.674 38.243 39.000 -0.139 0.000 1.013 103 F HN -0.099 nan 8.300 nan 0.000 0.486 104 K N 0.395 120.867 120.400 0.119 0.000 2.057 104 K HA -0.070 4.245 4.320 -0.008 0.000 0.206 104 K C 2.130 178.748 176.600 0.031 0.000 1.050 104 K CA 0.884 57.211 56.287 0.066 0.000 0.935 104 K CB -0.663 31.851 32.500 0.023 0.000 0.715 104 K HN 0.199 nan 8.250 nan 0.000 0.439 105 L N 0.011 121.203 121.223 -0.051 0.000 2.046 105 L HA -0.156 4.179 4.340 -0.008 0.000 0.208 105 L C 2.163 179.030 176.870 -0.004 0.000 1.077 105 L CA 0.593 55.335 54.840 -0.164 0.000 0.747 105 L CB -0.444 41.287 42.059 -0.547 0.000 0.896 105 L HN 0.152 nan 8.230 nan 0.000 0.432 106 L N 0.261 121.523 121.223 0.064 0.000 2.093 106 L HA -0.031 4.304 4.340 -0.008 0.000 0.208 106 L C 2.352 179.304 176.870 0.137 0.000 1.085 106 L CA 1.952 56.873 54.840 0.135 0.000 0.755 106 L CB -1.098 41.078 42.059 0.195 0.000 0.904 106 L HN 0.127 nan 8.230 nan 0.000 0.435 107 G N -0.517 108.381 108.800 0.163 0.000 2.446 107 G HA2 -0.329 3.626 3.960 -0.008 0.000 0.217 107 G HA3 -0.329 3.626 3.960 -0.008 0.000 0.217 107 G C 1.446 176.401 174.900 0.092 0.000 1.168 107 G CA 0.928 46.120 45.100 0.154 0.000 0.771 107 G HN 0.460 nan 8.290 nan 0.000 0.551 108 N N 0.281 119.038 118.700 0.095 0.000 2.216 108 N HA -0.071 4.664 4.740 -0.008 0.000 0.183 108 N C 2.359 177.927 175.510 0.097 0.000 1.017 108 N CA 0.948 54.057 53.050 0.099 0.000 0.861 108 N CB -0.539 38.010 38.487 0.105 0.000 0.986 108 N HN 0.184 nan 8.380 nan 0.000 0.428 109 V N 2.211 122.192 119.914 0.111 0.000 2.287 109 V HA -0.194 3.921 4.120 -0.008 0.000 0.248 109 V C 2.458 178.563 176.094 0.020 0.000 1.053 109 V CA 1.173 63.528 62.300 0.092 0.000 1.027 109 V CB -0.531 31.367 31.823 0.126 0.000 0.646 109 V HN 0.324 nan 8.190 nan 0.000 0.447 110 L N -0.239 120.974 121.223 -0.016 0.000 2.012 110 L HA -0.201 4.134 4.340 -0.008 0.000 0.210 110 L C 2.469 179.271 176.870 -0.112 0.000 1.073 110 L CA 1.910 56.689 54.840 -0.101 0.000 0.748 110 L CB -0.249 41.673 42.059 -0.229 0.000 0.891 110 L HN 0.221 nan 8.230 nan 0.000 0.431 111 V N -0.599 119.290 119.914 -0.042 0.000 2.287 111 V HA -0.285 3.830 4.120 -0.008 0.000 0.248 111 V C 2.508 178.584 176.094 -0.029 0.000 1.053 111 V CA 1.676 63.975 62.300 -0.002 0.000 1.027 111 V CB -0.330 31.587 31.823 0.158 0.000 0.646 111 V HN 0.296 nan 8.190 nan 0.000 0.447 112 V N -0.464 119.459 119.914 0.016 0.000 2.407 112 V HA -0.209 3.906 4.120 -0.008 0.000 0.248 112 V C 2.386 178.457 176.094 -0.038 0.000 1.055 112 V CA 1.770 64.081 62.300 0.019 0.000 1.049 112 V CB -0.344 31.502 31.823 0.038 0.000 0.662 112 V HN 0.410 nan 8.190 nan 0.000 0.455 113 V N -0.269 119.604 119.914 -0.069 0.000 2.307 113 V HA -0.235 3.880 4.120 -0.008 0.000 0.245 113 V C 2.300 178.319 176.094 -0.125 0.000 1.045 113 V CA 1.879 64.129 62.300 -0.084 0.000 1.024 113 V CB -0.474 31.302 31.823 -0.079 0.000 0.651 113 V HN 0.439 nan 8.190 nan 0.000 0.449 114 L N 0.111 121.181 121.223 -0.257 0.000 2.042 114 L HA -0.196 4.139 4.340 -0.008 0.000 0.210 114 L C 2.737 179.366 176.870 -0.403 0.000 1.076 114 L CA 1.710 56.295 54.840 -0.425 0.000 0.749 114 L CB -0.839 40.606 42.059 -1.024 0.000 0.893 114 L HN 0.372 nan 8.230 nan 0.000 0.432 115 A N -0.194 122.390 122.820 -0.393 0.000 1.902 115 A HA -0.237 4.078 4.320 -0.008 0.000 0.217 115 A C 2.463 180.087 177.584 0.068 0.000 1.181 115 A CA 1.686 53.737 52.037 0.025 0.000 0.623 115 A CB -0.563 18.558 19.000 0.203 0.000 0.818 115 A HN 0.325 nan 8.150 nan 0.000 0.443 116 R N -0.265 120.239 120.500 0.006 0.000 2.092 116 R HA -0.072 4.263 4.340 -0.008 0.000 0.231 116 R C 1.571 177.851 176.300 -0.033 0.000 1.119 116 R CA 1.431 57.528 56.100 -0.005 0.000 0.970 116 R CB -0.263 30.021 30.300 -0.027 0.000 0.864 116 R HN 0.597 nan 8.270 nan 0.000 0.440 117 N N -0.827 117.841 118.700 -0.053 0.000 2.409 117 N HA -0.080 4.655 4.740 -0.008 0.000 0.179 117 N C 0.570 175.853 175.510 -0.379 0.000 1.032 117 N CA 0.958 53.879 53.050 -0.216 0.000 0.898 117 N CB 0.241 38.572 38.487 -0.260 0.000 0.971 117 N HN 0.185 nan 8.380 nan 0.000 0.441 118 F N -0.195 119.745 119.950 -0.016 0.000 2.784 118 F HA 0.271 4.788 4.527 -0.015 0.000 0.323 118 F C 1.769 177.636 175.800 0.112 0.000 1.085 118 F CA 0.139 58.185 58.000 0.076 0.000 1.196 118 F CB 0.257 39.390 39.000 0.222 0.000 1.053 118 F HN -0.075 nan 8.300 nan 0.000 0.578 119 G N 1.351 110.290 108.800 0.232 0.000 2.634 119 G HA2 -0.491 3.463 3.960 -0.008 0.000 0.309 119 G HA3 -0.491 3.463 3.960 -0.008 0.000 0.309 119 G C 1.214 176.238 174.900 0.207 0.000 1.265 119 G CA 0.946 46.150 45.100 0.174 0.000 0.998 119 G HN 0.265 nan 8.290 nan 0.000 0.551 120 K N 0.144 120.631 120.400 0.145 0.000 2.089 120 K HA -0.168 4.147 4.320 -0.008 0.000 0.210 120 K C 2.512 179.196 176.600 0.141 0.000 1.048 120 K CA 2.336 58.692 56.287 0.116 0.000 0.926 120 K CB -0.246 32.306 32.500 0.086 0.000 0.714 120 K HN 0.584 nan 8.250 nan 0.000 0.448 121 E N -0.679 119.649 120.200 0.214 0.000 2.153 121 E HA -0.178 4.167 4.350 -0.008 0.000 0.194 121 E C -0.128 176.621 176.600 0.247 0.000 0.988 121 E CA 0.447 57.003 56.400 0.260 0.000 0.811 121 E CB 0.019 29.953 29.700 0.390 0.000 0.746 121 E HN 0.168 nan 8.360 nan 0.000 0.466 122 F N 2.767 122.758 119.950 0.068 0.000 2.652 122 F HA 0.086 4.606 4.527 -0.013 0.000 0.352 122 F C 0.122 175.861 175.800 -0.102 0.000 1.259 122 F CA -0.348 57.561 58.000 -0.150 0.000 1.249 122 F CB -0.553 38.390 39.000 -0.096 0.000 1.628 122 F HN -0.176 nan 8.300 nan 0.000 0.654 123 T N 2.336 116.731 114.554 -0.266 0.000 2.802 123 T HA 0.157 4.502 4.350 -0.008 0.000 0.305 123 T C -1.554 172.942 174.700 -0.339 0.000 1.053 123 T CA -1.290 60.681 62.100 -0.216 0.000 1.058 123 T CB 0.834 69.621 68.868 -0.136 0.000 0.988 123 T HN 0.189 nan 8.240 nan 0.000 0.539 124 P HA -0.096 nan 4.420 nan 0.000 0.216 124 P C 1.807 178.986 177.300 -0.201 0.000 1.153 124 P CA 0.539 63.527 63.100 -0.187 0.000 0.858 124 P CB -0.223 31.416 31.700 -0.102 0.000 0.789 125 V N -0.703 119.110 119.914 -0.167 0.000 2.255 125 V HA -0.228 3.887 4.120 -0.008 0.000 0.247 125 V C 2.411 178.394 176.094 -0.186 0.000 1.051 125 V CA 1.608 63.824 62.300 -0.141 0.000 1.018 125 V CB -1.233 30.530 31.823 -0.099 0.000 0.641 125 V HN 0.048 nan 8.190 nan 0.000 0.445 126 L N -0.116 120.946 121.223 -0.268 0.000 2.012 126 L HA -0.210 4.124 4.340 -0.008 0.000 0.210 126 L C 2.541 179.176 176.870 -0.392 0.000 1.073 126 L CA 2.084 56.732 54.840 -0.320 0.000 0.748 126 L CB -1.041 40.736 42.059 -0.469 0.000 0.891 126 L HN 0.423 nan 8.230 nan 0.000 0.431 127 Q N -0.977 118.366 119.800 -0.762 0.000 2.050 127 Q HA -0.229 4.106 4.340 -0.008 0.000 0.202 127 Q C 2.096 178.016 176.000 -0.132 0.000 0.980 127 Q CA 1.960 57.387 55.803 -0.625 0.000 0.840 127 Q CB -0.105 28.272 28.738 -0.602 0.000 0.898 127 Q HN 0.574 nan 8.270 nan 0.000 0.424 128 A N 1.300 124.037 122.820 -0.139 0.000 1.917 128 A HA -0.238 4.077 4.320 -0.008 0.000 0.219 128 A C 1.679 179.238 177.584 -0.041 0.000 1.182 128 A CA 1.974 53.972 52.037 -0.065 0.000 0.633 128 A CB -0.662 18.293 19.000 -0.075 0.000 0.819 128 A HN 0.478 nan 8.150 nan 0.000 0.448 129 D N -1.018 119.339 120.400 -0.072 0.000 2.117 129 D HA -0.106 4.529 4.640 -0.008 0.000 0.197 129 D C 1.563 177.783 176.300 -0.134 0.000 0.987 129 D CA 1.087 55.014 54.000 -0.120 0.000 0.829 129 D CB -0.442 40.246 40.800 -0.186 0.000 0.961 129 D HN 0.491 nan 8.370 nan 0.000 0.460 130 F N 1.316 121.254 119.950 -0.020 0.000 2.234 130 F HA -0.093 4.434 4.527 -0.000 0.000 0.299 130 F C 2.529 178.361 175.800 0.054 0.000 1.087 130 F CA 0.673 58.706 58.000 0.056 0.000 1.340 130 F CB -0.076 39.036 39.000 0.188 0.000 1.031 130 F HN -0.136 nan 8.300 nan 0.000 0.500 131 Q N 0.781 120.695 119.800 0.190 0.000 2.096 131 Q HA -0.211 4.124 4.340 -0.008 0.000 0.204 131 Q C 2.116 178.158 176.000 0.070 0.000 0.982 131 Q CA 1.460 57.334 55.803 0.119 0.000 0.850 131 Q CB -0.545 28.237 28.738 0.073 0.000 0.901 131 Q HN 0.450 nan 8.270 nan 0.000 0.422 132 K N 0.084 120.499 120.400 0.025 0.000 2.057 132 K HA -0.094 4.221 4.320 -0.008 0.000 0.207 132 K C 2.261 178.859 176.600 -0.004 0.000 1.049 132 K CA 1.338 57.622 56.287 -0.006 0.000 0.931 132 K CB -0.207 32.269 32.500 -0.040 0.000 0.714 132 K HN 0.008 nan 8.250 nan 0.000 0.440 133 V N 1.709 121.615 119.914 -0.014 0.000 2.261 133 V HA -0.235 3.880 4.120 -0.008 0.000 0.246 133 V C 2.493 178.641 176.094 0.091 0.000 1.047 133 V CA 2.029 64.329 62.300 0.001 0.000 1.015 133 V CB -0.615 31.167 31.823 -0.068 0.000 0.642 133 V HN 0.240 nan 8.190 nan 0.000 0.446 134 V N -0.763 119.248 119.914 0.162 0.000 2.515 134 V HA -0.104 4.011 4.120 -0.008 0.000 0.250 134 V C 2.485 178.641 176.094 0.104 0.000 1.058 134 V CA 1.763 64.186 62.300 0.206 0.000 1.064 134 V CB -1.434 30.516 31.823 0.211 0.000 0.675 134 V HN 0.388 nan 8.190 nan 0.000 0.461 135 A N 1.514 124.374 122.820 0.068 0.000 1.902 135 A HA 0.038 4.353 4.320 -0.008 0.000 0.217 135 A C 2.397 179.984 177.584 0.004 0.000 1.181 135 A CA 2.032 54.091 52.037 0.036 0.000 0.623 135 A CB -1.492 17.525 19.000 0.028 0.000 0.818 135 A HN 0.689 nan 8.150 nan 0.000 0.443 136 G N -0.567 108.228 108.800 -0.010 0.000 2.418 136 G HA2 -0.102 3.852 3.960 -0.008 0.000 0.217 136 G HA3 -0.102 3.852 3.960 -0.008 0.000 0.217 136 G C 1.509 176.334 174.900 -0.125 0.000 1.158 136 G CA 1.256 46.333 45.100 -0.038 0.000 0.771 136 G HN 0.320 nan 8.290 nan 0.000 0.545 137 V N 1.635 121.423 119.914 -0.211 0.000 2.295 137 V HA -0.127 3.988 4.120 -0.008 0.000 0.246 137 V C 3.339 179.112 176.094 -0.535 0.000 1.049 137 V CA 1.994 63.944 62.300 -0.584 0.000 1.024 137 V CB -0.962 30.442 31.823 -0.698 0.000 0.648 137 V HN 0.478 nan 8.190 nan 0.000 0.447 138 A N 0.631 123.307 122.820 -0.239 0.000 1.883 138 A HA -0.268 4.047 4.320 -0.008 0.000 0.217 138 A C 2.073 179.639 177.584 -0.030 0.000 1.186 138 A CA 2.281 54.260 52.037 -0.096 0.000 0.624 138 A CB -0.761 18.274 19.000 0.058 0.000 0.822 138 A HN 0.589 nan 8.150 nan 0.000 0.444 139 N N 0.309 119.015 118.700 0.010 0.000 2.166 139 N HA -0.089 4.645 4.740 -0.008 0.000 0.186 139 N C 1.837 177.409 175.510 0.103 0.000 1.019 139 N CA 1.531 54.664 53.050 0.137 0.000 0.856 139 N CB -0.599 37.965 38.487 0.127 0.000 0.993 139 N HN 0.492 nan 8.380 nan 0.000 0.426 140 A N 0.869 123.650 122.820 -0.065 0.000 1.898 140 A HA -0.014 4.301 4.320 -0.008 0.000 0.216 140 A C 2.250 179.766 177.584 -0.113 0.000 1.181 140 A CA 0.862 52.849 52.037 -0.084 0.000 0.620 140 A CB -0.629 18.286 19.000 -0.143 0.000 0.819 140 A HN 0.226 nan 8.150 nan 0.000 0.442 141 L N -1.075 119.944 121.223 -0.339 0.000 2.478 141 L HA -0.016 4.319 4.340 -0.008 0.000 0.223 141 L C 2.521 179.330 176.870 -0.102 0.000 1.140 141 L CA 0.630 55.193 54.840 -0.462 0.000 0.842 141 L CB -0.136 41.166 42.059 -1.261 0.000 0.953 141 L HN 0.420 nan 8.230 nan 0.000 0.452 142 A N -1.766 121.093 122.820 0.065 0.000 2.275 142 A HA -0.099 4.215 4.320 -0.008 0.000 0.212 142 A C 1.818 179.376 177.584 -0.043 0.000 1.201 142 A CA 0.127 52.258 52.037 0.156 0.000 0.843 142 A CB -0.587 18.468 19.000 0.092 0.000 0.873 142 A HN 0.397 nan 8.150 nan 0.000 0.492 143 H N 0.558 119.563 119.070 -0.107 0.000 2.460 143 H HA -0.112 4.438 4.556 -0.009 0.000 0.297 143 H C 1.975 177.258 175.328 -0.075 0.000 1.103 143 H CA 1.783 57.758 56.048 -0.123 0.000 1.292 143 H CB 0.144 29.898 29.762 -0.013 0.000 1.376 143 H HN 0.224 nan 8.280 nan 0.000 0.531 144 R N -0.504 119.991 120.500 -0.008 0.000 2.189 144 R HA -0.108 4.227 4.340 -0.008 0.000 0.223 144 R C 1.562 177.729 176.300 -0.223 0.000 1.092 144 R CA 1.172 57.201 56.100 -0.119 0.000 0.989 144 R CB -0.645 29.591 30.300 -0.107 0.000 0.876 144 R HN 0.539 nan 8.270 nan 0.000 0.457 145 Y N -0.258 119.921 120.300 -0.201 0.000 2.190 145 Y HA -0.025 4.521 4.550 -0.007 0.000 0.290 145 Y C 1.784 177.603 175.900 -0.135 0.000 1.115 145 Y CA 0.970 58.984 58.100 -0.145 0.000 1.107 145 Y CB -0.217 38.179 38.460 -0.106 0.000 1.033 145 Y HN 0.156 nan 8.280 nan 0.000 0.502 146 H N 0.000 119.143 119.070 0.122 0.000 2.539 146 H HA 0.000 4.550 4.556 -0.009 0.000 0.296 146 H CA 0.000 56.059 56.048 0.019 0.000 1.023 146 H CB 0.000 29.790 29.762 0.046 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496