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 1y22_1_B DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLAVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL 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 0.000 176.323 176.300 0.038 0.000 1.140 1 M CA 0.000 55.303 55.300 0.004 0.000 0.988 1 M CB 0.000 32.581 32.600 -0.031 0.000 1.302 2 H N 2.790 121.836 119.070 -0.040 0.000 2.508 2 H HA 0.426 4.980 4.556 -0.003 0.000 0.224 2 H C -1.282 174.018 175.328 -0.046 0.000 1.723 2 H CA -0.470 55.556 56.048 -0.038 0.000 1.251 2 H CB 0.564 30.309 29.762 -0.028 0.000 1.627 2 H HN 0.425 nan 8.280 nan 0.000 0.543 3 L N 3.656 124.732 121.223 -0.245 0.000 2.260 3 L HA 0.074 4.413 4.340 -0.002 0.000 0.289 3 L C 1.015 177.683 176.870 -0.337 0.000 1.057 3 L CA -0.119 54.570 54.840 -0.252 0.000 0.811 3 L CB 1.310 43.262 42.059 -0.178 0.000 1.184 3 L HN 0.494 nan 8.230 nan 0.000 0.429 4 T N 1.734 116.081 114.554 -0.345 0.000 2.898 4 T HA 0.228 4.577 4.350 -0.002 0.000 0.301 4 T C -1.706 172.891 174.700 -0.171 0.000 1.049 4 T CA -1.344 60.593 62.100 -0.273 0.000 1.095 4 T CB 0.911 69.659 68.868 -0.199 0.000 0.976 4 T HN 0.402 nan 8.240 nan 0.000 0.539 5 P HA -0.179 nan 4.420 nan 0.000 0.216 5 P C 1.624 178.872 177.300 -0.087 0.000 1.153 5 P CA 1.267 64.309 63.100 -0.097 0.000 0.858 5 P CB 0.008 31.664 31.700 -0.073 0.000 0.789 6 E N 0.220 120.373 120.200 -0.079 0.000 2.204 6 E HA -0.187 4.162 4.350 -0.002 0.000 0.194 6 E C 1.688 178.241 176.600 -0.078 0.000 0.989 6 E CA 1.145 57.506 56.400 -0.066 0.000 0.824 6 E CB -0.906 28.763 29.700 -0.051 0.000 0.756 6 E HN 0.421 nan 8.360 nan 0.000 0.477 7 E N 1.003 121.142 120.200 -0.102 0.000 2.112 7 E HA -0.092 4.256 4.350 -0.002 0.000 0.190 7 E C 2.040 178.556 176.600 -0.141 0.000 0.979 7 E CA 0.805 57.134 56.400 -0.118 0.000 0.814 7 E CB 0.034 29.654 29.700 -0.133 0.000 0.762 7 E HN 0.141 nan 8.360 nan 0.000 0.460 8 K N 0.873 121.190 120.400 -0.139 0.000 2.155 8 K HA -0.108 4.211 4.320 -0.002 0.000 0.203 8 K C 2.237 178.770 176.600 -0.112 0.000 1.052 8 K CA 1.388 57.589 56.287 -0.143 0.000 0.948 8 K CB -0.028 32.392 32.500 -0.134 0.000 0.728 8 K HN 0.021 nan 8.250 nan 0.000 0.448 9 S N -0.087 115.563 115.700 -0.084 0.000 2.387 9 S HA -0.047 4.421 4.470 -0.002 0.000 0.226 9 S C 2.127 176.704 174.600 -0.038 0.000 1.026 9 S CA 0.870 59.038 58.200 -0.053 0.000 0.972 9 S CB -0.266 62.909 63.200 -0.042 0.000 0.814 9 S HN 0.375 nan 8.310 nan 0.000 0.477 10 A N 1.051 123.841 122.820 -0.050 0.000 1.930 10 A HA 0.119 4.437 4.320 -0.002 0.000 0.217 10 A C 2.393 179.972 177.584 -0.008 0.000 1.175 10 A CA 1.513 53.534 52.037 -0.027 0.000 0.627 10 A CB -1.020 17.955 19.000 -0.043 0.000 0.815 10 A HN 0.471 nan 8.150 nan 0.000 0.443 11 V N -0.868 118.977 119.914 -0.116 0.000 2.307 11 V HA -0.203 3.916 4.120 -0.002 0.000 0.245 11 V C 2.758 178.865 176.094 0.022 0.000 1.045 11 V CA 2.492 64.640 62.300 -0.254 0.000 1.024 11 V CB -0.955 30.575 31.823 -0.487 0.000 0.651 11 V HN 0.583 nan 8.190 nan 0.000 0.449 12 T N -0.179 114.377 114.554 0.003 0.000 2.746 12 T HA -0.136 4.213 4.350 -0.002 0.000 0.267 12 T C 1.987 176.760 174.700 0.122 0.000 1.039 12 T CA 1.622 63.764 62.100 0.070 0.000 1.142 12 T CB -0.300 68.563 68.868 -0.007 0.000 0.866 12 T HN 0.555 nan 8.240 nan 0.000 0.444 13 A N 0.712 123.579 122.820 0.079 0.000 1.877 13 A HA 0.003 4.322 4.320 -0.002 0.000 0.216 13 A C 2.222 179.856 177.584 0.083 0.000 1.186 13 A CA 1.341 53.420 52.037 0.069 0.000 0.620 13 A CB -0.813 18.209 19.000 0.037 0.000 0.822 13 A HN 0.461 nan 8.150 nan 0.000 0.443 14 L N -1.612 119.671 121.223 0.101 0.000 2.072 14 L HA -0.077 4.262 4.340 -0.002 0.000 0.205 14 L C 2.287 179.218 176.870 0.101 0.000 1.079 14 L CA 1.308 56.139 54.840 -0.014 0.000 0.752 14 L CB -0.326 41.712 42.059 -0.036 0.000 0.906 14 L HN 0.690 nan 8.230 nan 0.000 0.436 15 W N 0.235 121.604 121.300 0.115 0.000 2.468 15 W HA -0.122 4.536 4.660 -0.003 0.000 0.262 15 W C 1.800 178.389 176.519 0.116 0.000 1.241 15 W CA 0.982 58.423 57.345 0.160 0.000 1.232 15 W CB -0.165 29.421 29.460 0.209 0.000 1.124 15 W HN 0.382 nan 8.180 nan 0.000 0.597 16 G N 0.641 109.546 108.800 0.174 0.000 2.422 16 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.218 16 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.218 16 G C 1.457 176.385 174.900 0.047 0.000 1.140 16 G CA 0.612 45.770 45.100 0.098 0.000 0.775 16 G HN 0.268 nan 8.290 nan 0.000 0.545 17 K N 0.018 120.460 120.400 0.070 0.000 2.426 17 K HA 0.226 4.545 4.320 -0.002 0.000 0.193 17 K C 0.186 176.875 176.600 0.148 0.000 1.028 17 K CA -0.239 56.142 56.287 0.156 0.000 1.047 17 K CB 0.744 33.452 32.500 0.346 0.000 0.821 17 K HN 0.135 nan 8.250 nan 0.000 0.513 18 V N 2.814 122.704 119.914 -0.041 0.000 2.649 18 V HA 0.013 4.132 4.120 -0.002 0.000 0.292 18 V C 0.169 176.124 176.094 -0.233 0.000 1.055 18 V CA -0.752 61.414 62.300 -0.223 0.000 1.023 18 V CB 1.048 32.409 31.823 -0.772 0.000 0.992 18 V HN 0.230 nan 8.190 nan 0.000 0.480 19 N N 3.700 122.293 118.700 -0.177 0.000 2.801 19 N HA 0.093 4.831 4.740 -0.002 0.000 0.235 19 N C 0.742 176.170 175.510 -0.137 0.000 1.069 19 N CA -0.001 52.977 53.050 -0.119 0.000 0.946 19 N CB 1.265 39.710 38.487 -0.069 0.000 1.212 19 N HN 0.534 nan 8.380 nan 0.000 0.509 20 V N 1.990 121.823 119.914 -0.134 0.000 2.453 20 V HA -0.211 3.908 4.120 -0.002 0.000 0.252 20 V C 1.294 177.370 176.094 -0.029 0.000 1.068 20 V CA 1.939 64.195 62.300 -0.074 0.000 1.070 20 V CB -0.264 31.586 31.823 0.044 0.000 0.664 20 V HN 0.442 nan 8.190 nan 0.000 0.461 21 D N 0.161 120.548 120.400 -0.022 0.000 2.087 21 D HA -0.238 4.400 4.640 -0.002 0.000 0.192 21 D C 2.059 178.346 176.300 -0.021 0.000 0.993 21 D CA 2.225 56.218 54.000 -0.011 0.000 0.828 21 D CB -0.207 40.588 40.800 -0.009 0.000 0.968 21 D HN 0.793 nan 8.370 nan 0.000 0.448 22 E N 0.421 120.603 120.200 -0.030 0.000 2.017 22 E HA -0.144 4.205 4.350 -0.002 0.000 0.193 22 E C 2.260 178.838 176.600 -0.036 0.000 0.997 22 E CA 0.910 57.299 56.400 -0.018 0.000 0.804 22 E CB 0.039 29.738 29.700 -0.002 0.000 0.757 22 E HN -0.054 nan 8.360 nan 0.000 0.448 23 V N 0.667 120.519 119.914 -0.103 0.000 2.392 23 V HA -0.226 3.893 4.120 -0.002 0.000 0.249 23 V C 2.313 178.340 176.094 -0.112 0.000 1.059 23 V CA 1.949 64.136 62.300 -0.189 0.000 1.051 23 V CB -0.930 30.711 31.823 -0.304 0.000 0.658 23 V HN 0.559 nan 8.190 nan 0.000 0.455 24 G N -0.093 108.670 108.800 -0.063 0.000 2.446 24 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.217 24 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.217 24 G C 1.614 176.497 174.900 -0.028 0.000 1.168 24 G CA 0.979 46.060 45.100 -0.031 0.000 0.771 24 G HN 0.589 nan 8.290 nan 0.000 0.551 25 G N -0.002 108.784 108.800 -0.023 0.000 2.402 25 G HA2 -0.083 3.876 3.960 -0.002 0.000 0.216 25 G HA3 -0.083 3.876 3.960 -0.002 0.000 0.216 25 G C 1.634 176.523 174.900 -0.019 0.000 1.162 25 G CA 0.939 46.030 45.100 -0.015 0.000 0.777 25 G HN 0.415 nan 8.290 nan 0.000 0.539 26 E N 0.526 120.712 120.200 -0.023 0.000 2.072 26 E HA -0.053 4.296 4.350 -0.002 0.000 0.191 26 E C 2.972 179.548 176.600 -0.040 0.000 0.985 26 E CA 0.904 57.293 56.400 -0.018 0.000 0.801 26 E CB -0.158 29.547 29.700 0.010 0.000 0.750 26 E HN 0.345 nan 8.360 nan 0.000 0.452 27 A N 1.175 123.961 122.820 -0.057 0.000 1.873 27 A HA -0.165 4.154 4.320 -0.002 0.000 0.215 27 A C 2.198 179.765 177.584 -0.027 0.000 1.186 27 A CA 1.075 53.078 52.037 -0.055 0.000 0.616 27 A CB -0.633 18.318 19.000 -0.081 0.000 0.823 27 A HN 0.221 nan 8.150 nan 0.000 0.442 28 L N -0.027 121.184 121.223 -0.020 0.000 2.017 28 L HA -0.005 4.334 4.340 -0.002 0.000 0.208 28 L C 2.503 179.357 176.870 -0.027 0.000 1.073 28 L CA 2.245 57.080 54.840 -0.008 0.000 0.745 28 L CB -1.007 41.055 42.059 0.004 0.000 0.894 28 L HN 0.336 nan 8.230 nan 0.000 0.432 29 G N -0.864 107.918 108.800 -0.029 0.000 2.459 29 G HA2 -0.298 3.660 3.960 -0.002 0.000 0.217 29 G HA3 -0.298 3.660 3.960 -0.002 0.000 0.217 29 G C 1.748 176.621 174.900 -0.045 0.000 1.183 29 G CA 0.896 45.976 45.100 -0.033 0.000 0.776 29 G HN 0.366 nan 8.290 nan 0.000 0.552 30 R N -0.480 119.990 120.500 -0.051 0.000 2.105 30 R HA -0.040 4.298 4.340 -0.002 0.000 0.239 30 R C 2.538 178.792 176.300 -0.077 0.000 1.135 30 R CA 1.209 57.264 56.100 -0.075 0.000 0.967 30 R CB -0.480 29.775 30.300 -0.076 0.000 0.861 30 R HN 0.406 nan 8.270 nan 0.000 0.442 31 L N 1.064 122.276 121.223 -0.019 0.000 2.017 31 L HA -0.146 4.192 4.340 -0.002 0.000 0.208 31 L C 1.944 178.807 176.870 -0.012 0.000 1.073 31 L CA 1.663 56.531 54.840 0.047 0.000 0.745 31 L CB -0.290 41.821 42.059 0.087 0.000 0.894 31 L HN 0.121 nan 8.230 nan 0.000 0.432 32 L N -0.593 120.617 121.223 -0.022 0.000 2.191 32 L HA -0.156 4.183 4.340 -0.002 0.000 0.212 32 L C 2.500 179.329 176.870 -0.070 0.000 1.103 32 L CA 1.035 55.862 54.840 -0.023 0.000 0.769 32 L CB -0.913 41.137 42.059 -0.015 0.000 0.908 32 L HN 0.445 nan 8.230 nan 0.000 0.438 33 A N -0.772 121.986 122.820 -0.103 0.000 1.956 33 A HA 0.030 4.349 4.320 -0.002 0.000 0.212 33 A C 2.181 179.634 177.584 -0.218 0.000 1.188 33 A CA 0.495 52.458 52.037 -0.125 0.000 0.675 33 A CB -0.240 18.701 19.000 -0.097 0.000 0.845 33 A HN 0.131 nan 8.150 nan 0.000 0.455 34 V N -1.521 118.180 119.914 -0.354 0.000 2.591 34 V HA -0.089 4.030 4.120 -0.002 0.000 0.249 34 V C 0.377 175.926 176.094 -0.909 0.000 1.053 34 V CA 0.997 62.913 62.300 -0.640 0.000 1.068 34 V CB -0.829 30.518 31.823 -0.793 0.000 0.689 34 V HN 0.595 nan 8.190 nan 0.000 0.462 35 Y N -0.092 119.965 120.300 -0.405 0.000 2.748 35 Y HA 0.415 4.963 4.550 -0.003 0.000 0.359 35 Y C -1.847 173.609 175.900 -0.740 0.000 1.030 35 Y CA -3.082 54.443 58.100 -0.959 0.000 1.169 35 Y CB 0.294 38.000 38.460 -1.256 0.000 1.127 35 Y HN 0.135 nan 8.280 nan 0.000 0.644 36 P HA -0.194 nan 4.420 nan 0.000 0.222 36 P C 1.209 178.537 177.300 0.048 0.000 1.142 36 P CA 1.525 64.596 63.100 -0.049 0.000 0.788 36 P CB -0.082 31.640 31.700 0.037 0.000 0.767 37 W N 0.777 122.130 121.300 0.087 0.000 2.392 37 W HA -0.112 4.546 4.660 -0.003 0.000 0.279 37 W C 1.680 178.213 176.519 0.024 0.000 1.225 37 W CA 1.602 58.967 57.345 0.034 0.000 1.233 37 W CB -2.553 26.924 29.460 0.028 0.000 1.122 37 W HN -0.043 nan 8.180 nan 0.000 0.561 38 T N -1.312 113.187 114.554 -0.092 0.000 3.051 38 T HA -0.164 4.184 4.350 -0.002 0.000 0.269 38 T C 1.473 176.294 174.700 0.201 0.000 1.127 38 T CA 1.455 63.611 62.100 0.094 0.000 1.107 38 T CB -0.549 68.356 68.868 0.061 0.000 0.898 38 T HN 0.492 nan 8.240 nan 0.000 0.517 39 Q N 0.916 120.787 119.800 0.119 0.000 2.436 39 Q HA -0.017 4.322 4.340 -0.002 0.000 0.209 39 Q C 2.472 178.465 176.000 -0.012 0.000 0.965 39 Q CA 0.680 56.582 55.803 0.164 0.000 0.910 39 Q CB -0.228 28.569 28.738 0.099 0.000 0.980 39 Q HN 0.770 nan 8.270 nan 0.000 0.491 40 R N -0.201 120.172 120.500 -0.211 0.000 2.200 40 R HA -0.137 4.202 4.340 -0.002 0.000 0.234 40 R C 0.927 176.837 176.300 -0.649 0.000 1.127 40 R CA 1.380 57.208 56.100 -0.452 0.000 0.989 40 R CB -0.408 29.523 30.300 -0.616 0.000 0.869 40 R HN 0.214 nan 8.270 nan 0.000 0.459 41 F N -0.222 119.453 119.950 -0.459 0.000 2.776 41 F HA 0.256 4.783 4.527 -0.000 0.000 0.300 41 F C 0.385 175.528 175.800 -1.094 0.000 1.116 41 F CA -0.094 57.411 58.000 -0.825 0.000 1.375 41 F CB 0.385 38.719 39.000 -1.110 0.000 1.109 41 F HN -0.126 nan 8.300 nan 0.000 0.585 42 F N 0.373 120.195 119.950 -0.213 0.000 2.831 42 F HA 0.202 4.727 4.527 -0.003 0.000 0.355 42 F C 1.345 177.007 175.800 -0.229 0.000 1.341 42 F CA -0.627 57.073 58.000 -0.500 0.000 1.201 42 F CB -0.328 38.158 39.000 -0.857 0.000 1.058 42 F HN 0.038 nan 8.300 nan 0.000 0.514 43 E N -0.662 119.522 120.200 -0.026 0.000 2.482 43 E HA -0.096 4.253 4.350 -0.002 0.000 0.196 43 E C 1.414 178.074 176.600 0.101 0.000 1.047 43 E CA 1.063 57.486 56.400 0.038 0.000 0.869 43 E CB -0.073 29.626 29.700 -0.001 0.000 0.836 43 E HN 0.416 nan 8.360 nan 0.000 0.520 44 S N -0.437 115.355 115.700 0.152 0.000 2.556 44 S HA 0.149 4.618 4.470 -0.002 0.000 0.216 44 S C 1.271 176.092 174.600 0.369 0.000 0.970 44 S CA -0.566 57.763 58.200 0.214 0.000 0.912 44 S CB -0.640 62.675 63.200 0.192 0.000 0.790 44 S HN 0.303 nan 8.310 nan 0.000 0.504 45 F N 2.260 122.268 119.950 0.097 0.000 2.710 45 F HA 0.303 4.829 4.527 -0.002 0.000 0.298 45 F C 1.971 177.800 175.800 0.048 0.000 1.137 45 F CA 0.120 58.166 58.000 0.076 0.000 1.444 45 F CB 0.126 39.177 39.000 0.085 0.000 1.111 45 F HN 0.576 nan 8.300 nan 0.000 0.580 46 G N 0.757 109.692 108.800 0.225 0.000 2.503 46 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.235 46 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.235 46 G C -0.957 174.009 174.900 0.111 0.000 1.179 46 G CA -0.291 44.885 45.100 0.127 0.000 0.944 46 G HN 0.183 nan 8.290 nan 0.000 0.580 47 D N 1.182 121.628 120.400 0.077 0.000 2.346 47 D HA 0.473 5.111 4.640 -0.002 0.000 0.260 47 D C 1.242 177.579 176.300 0.063 0.000 1.252 47 D CA 0.209 54.245 54.000 0.059 0.000 0.895 47 D CB 0.062 40.885 40.800 0.037 0.000 1.097 47 D HN 0.476 nan 8.370 nan 0.000 0.489 48 L N 2.953 124.214 121.223 0.062 0.000 3.229 48 L HA 0.095 4.433 4.340 -0.002 0.000 0.286 48 L C 1.983 178.873 176.870 0.034 0.000 1.239 48 L CA -0.164 54.709 54.840 0.055 0.000 1.035 48 L CB 0.130 42.234 42.059 0.076 0.000 1.408 48 L HN 0.386 nan 8.230 nan 0.000 0.593 49 S N -0.750 114.967 115.700 0.029 0.000 2.400 49 S HA -0.096 4.372 4.470 -0.002 0.000 0.232 49 S C 1.086 175.693 174.600 0.011 0.000 1.025 49 S CA 1.266 59.478 58.200 0.020 0.000 0.993 49 S CB -0.514 62.697 63.200 0.018 0.000 0.808 49 S HN 0.536 nan 8.310 nan 0.000 0.478 50 T N -3.490 111.068 114.554 0.006 0.000 2.865 50 T HA 0.616 4.965 4.350 -0.002 0.000 0.294 50 T C -2.779 171.915 174.700 -0.009 0.000 1.119 50 T CA -1.737 60.361 62.100 -0.003 0.000 1.007 50 T CB 1.449 70.314 68.868 -0.004 0.000 1.225 50 T HN -0.157 nan 8.240 nan 0.000 0.515 51 P HA 0.002 nan 4.420 nan 0.000 0.217 51 P C 0.997 178.284 177.300 -0.021 0.000 1.150 51 P CA 0.934 64.017 63.100 -0.028 0.000 0.832 51 P CB 0.027 31.704 31.700 -0.039 0.000 0.787 52 D N -0.319 120.071 120.400 -0.017 0.000 2.117 52 D HA -0.115 4.524 4.640 -0.002 0.000 0.197 52 D C 2.006 178.301 176.300 -0.008 0.000 0.987 52 D CA 1.585 55.577 54.000 -0.014 0.000 0.829 52 D CB -0.580 40.213 40.800 -0.012 0.000 0.961 52 D HN 0.071 nan 8.370 nan 0.000 0.460 53 A N 0.780 123.598 122.820 -0.003 0.000 1.972 53 A HA -0.112 4.206 4.320 -0.002 0.000 0.219 53 A C 2.530 180.121 177.584 0.010 0.000 1.169 53 A CA 1.072 53.112 52.037 0.005 0.000 0.635 53 A CB -0.527 18.481 19.000 0.012 0.000 0.810 53 A HN 0.131 nan 8.150 nan 0.000 0.446 54 V N -0.349 119.569 119.914 0.006 0.000 2.273 54 V HA -0.193 3.925 4.120 -0.002 0.000 0.242 54 V C 2.599 178.692 176.094 -0.002 0.000 1.035 54 V CA 1.763 64.068 62.300 0.008 0.000 1.013 54 V CB -0.582 31.239 31.823 -0.004 0.000 0.652 54 V HN 0.467 nan 8.190 nan 0.000 0.452 55 M N 0.673 120.265 119.600 -0.013 0.000 2.202 55 M HA -0.095 4.383 4.480 -0.002 0.000 0.262 55 M C 2.064 178.355 176.300 -0.015 0.000 1.063 55 M CA 2.037 57.327 55.300 -0.017 0.000 1.097 55 M CB -1.681 30.906 32.600 -0.022 0.000 1.382 55 M HN 0.451 nan 8.290 nan 0.000 0.413 56 G N -0.529 108.264 108.800 -0.013 0.000 2.887 56 G HA2 -0.074 3.885 3.960 -0.002 0.000 0.211 56 G HA3 -0.074 3.885 3.960 -0.002 0.000 0.211 56 G C 0.665 175.554 174.900 -0.018 0.000 1.152 56 G CA -0.272 44.819 45.100 -0.015 0.000 0.769 56 G HN 0.404 nan 8.290 nan 0.000 0.541 57 N N 1.797 120.489 118.700 -0.014 0.000 2.414 57 N HA 0.037 4.776 4.740 -0.002 0.000 0.268 57 N C -0.951 174.525 175.510 -0.056 0.000 1.286 57 N CA -1.330 51.707 53.050 -0.023 0.000 0.896 57 N CB 1.887 40.378 38.487 0.007 0.000 1.093 57 N HN 0.002 nan 8.380 nan 0.000 0.480 58 P HA -0.149 nan 4.420 nan 0.000 0.218 58 P C 0.701 177.911 177.300 -0.150 0.000 1.148 58 P CA 1.482 64.531 63.100 -0.085 0.000 0.822 58 P CB 0.401 32.060 31.700 -0.068 0.000 0.784 59 K N -0.418 119.832 120.400 -0.250 0.000 2.097 59 K HA -0.036 4.283 4.320 -0.002 0.000 0.205 59 K C 2.128 178.396 176.600 -0.553 0.000 1.050 59 K CA 0.944 56.906 56.287 -0.542 0.000 0.938 59 K CB -0.578 31.375 32.500 -0.912 0.000 0.718 59 K HN -0.022 nan 8.250 nan 0.000 0.442 60 V N 2.056 121.814 119.914 -0.259 0.000 2.358 60 V HA -0.233 3.885 4.120 -0.002 0.000 0.246 60 V C 2.024 178.117 176.094 -0.001 0.000 1.047 60 V CA 1.635 63.933 62.300 -0.004 0.000 1.035 60 V CB -0.331 31.519 31.823 0.045 0.000 0.658 60 V HN 0.283 nan 8.190 nan 0.000 0.452 61 K N 0.407 120.783 120.400 -0.041 0.000 2.057 61 K HA -0.110 4.209 4.320 -0.002 0.000 0.207 61 K C 2.302 178.894 176.600 -0.013 0.000 1.049 61 K CA 1.524 57.797 56.287 -0.023 0.000 0.931 61 K CB -0.408 32.073 32.500 -0.031 0.000 0.714 61 K HN 0.467 nan 8.250 nan 0.000 0.440 62 A N 0.982 123.783 122.820 -0.031 0.000 1.930 62 A HA -0.197 4.122 4.320 -0.002 0.000 0.217 62 A C 1.964 179.581 177.584 0.055 0.000 1.175 62 A CA 1.612 53.645 52.037 -0.007 0.000 0.627 62 A CB -0.633 18.339 19.000 -0.046 0.000 0.815 62 A HN 0.325 nan 8.150 nan 0.000 0.443 63 H N -0.455 118.605 119.070 -0.017 0.000 2.363 63 H HA 0.046 4.601 4.556 -0.002 0.000 0.301 63 H C 2.217 177.601 175.328 0.094 0.000 1.074 63 H CA 1.607 57.715 56.048 0.099 0.000 1.354 63 H CB -0.528 29.392 29.762 0.265 0.000 1.397 63 H HN 0.345 nan 8.280 nan 0.000 0.516 64 G N 0.765 109.592 108.800 0.046 0.000 2.469 64 G HA2 -0.350 3.608 3.960 -0.002 0.000 0.219 64 G HA3 -0.350 3.608 3.960 -0.002 0.000 0.219 64 G C 1.694 176.579 174.900 -0.025 0.000 1.150 64 G CA 0.977 46.072 45.100 -0.009 0.000 0.763 64 G HN 0.462 nan 8.290 nan 0.000 0.561 65 K N 0.730 121.124 120.400 -0.009 0.000 2.097 65 K HA -0.079 4.239 4.320 -0.002 0.000 0.206 65 K C 2.351 178.963 176.600 0.019 0.000 1.049 65 K CA 1.516 57.809 56.287 0.011 0.000 0.933 65 K CB -0.251 32.257 32.500 0.013 0.000 0.717 65 K HN 0.320 nan 8.250 nan 0.000 0.442 66 K N 0.540 120.928 120.400 -0.019 0.000 2.001 66 K HA -0.099 4.220 4.320 -0.002 0.000 0.208 66 K C 2.069 178.665 176.600 -0.007 0.000 1.048 66 K CA 1.397 57.674 56.287 -0.017 0.000 0.932 66 K CB -0.054 32.405 32.500 -0.068 0.000 0.715 66 K HN -0.010 nan 8.250 nan 0.000 0.437 67 V N 1.909 121.765 119.914 -0.097 0.000 2.252 67 V HA -0.291 3.828 4.120 -0.002 0.000 0.249 67 V C 2.360 178.524 176.094 0.116 0.000 1.056 67 V CA 1.678 63.976 62.300 -0.004 0.000 1.022 67 V CB -0.342 31.449 31.823 -0.054 0.000 0.641 67 V HN 0.419 nan 8.190 nan 0.000 0.445 68 L N -0.051 121.235 121.223 0.105 0.000 2.201 68 L HA -0.077 4.262 4.340 -0.002 0.000 0.212 68 L C 2.461 179.521 176.870 0.316 0.000 1.105 68 L CA 1.601 56.567 54.840 0.211 0.000 0.775 68 L CB -1.145 41.007 42.059 0.156 0.000 0.913 68 L HN 0.517 nan 8.230 nan 0.000 0.440 69 G N -0.375 108.550 108.800 0.209 0.000 2.433 69 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.216 69 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.216 69 G C 1.731 176.767 174.900 0.226 0.000 1.186 69 G CA 0.814 46.033 45.100 0.197 0.000 0.779 69 G HN 0.478 nan 8.290 nan 0.000 0.543 70 A N 0.206 123.161 122.820 0.224 0.000 1.933 70 A HA 0.036 4.354 4.320 -0.002 0.000 0.218 70 A C 2.209 180.014 177.584 0.368 0.000 1.175 70 A CA 1.630 53.820 52.037 0.255 0.000 0.628 70 A CB -0.573 18.593 19.000 0.276 0.000 0.814 70 A HN 0.433 nan 8.150 nan 0.000 0.444 71 F N 0.954 121.042 119.950 0.229 0.000 2.134 71 F HA -0.162 4.364 4.527 -0.002 0.000 0.299 71 F C 2.584 178.453 175.800 0.114 0.000 1.097 71 F CA 1.891 60.009 58.000 0.197 0.000 1.264 71 F CB -0.160 38.898 39.000 0.096 0.000 1.001 71 F HN 0.199 nan 8.300 nan 0.000 0.479 72 S N 0.199 116.135 115.700 0.393 0.000 2.368 72 S HA -0.211 4.258 4.470 -0.002 0.000 0.225 72 S C 1.479 176.128 174.600 0.080 0.000 1.030 72 S CA 1.543 59.915 58.200 0.287 0.000 0.999 72 S CB -0.468 63.034 63.200 0.503 0.000 0.844 72 S HN 0.445 nan 8.310 nan 0.000 0.459 73 D N 1.050 121.509 120.400 0.099 0.000 2.144 73 D HA -0.034 4.605 4.640 -0.002 0.000 0.199 73 D C 2.089 178.383 176.300 -0.009 0.000 0.984 73 D CA 1.137 55.164 54.000 0.045 0.000 0.834 73 D CB -0.809 40.003 40.800 0.021 0.000 0.955 73 D HN 0.449 nan 8.370 nan 0.000 0.465 74 G N 0.654 109.394 108.800 -0.101 0.000 2.440 74 G HA2 -0.202 3.756 3.960 -0.002 0.000 0.218 74 G HA3 -0.202 3.756 3.960 -0.002 0.000 0.218 74 G C 1.510 176.290 174.900 -0.201 0.000 1.154 74 G CA 0.117 45.120 45.100 -0.161 0.000 0.767 74 G HN 0.271 nan 8.290 nan 0.000 0.552 75 L N 0.646 121.676 121.223 -0.322 0.000 2.549 75 L HA 0.035 4.374 4.340 -0.002 0.000 0.229 75 L C 2.755 179.465 176.870 -0.266 0.000 1.158 75 L CA 0.867 55.483 54.840 -0.373 0.000 0.842 75 L CB -0.264 41.460 42.059 -0.558 0.000 0.952 75 L HN 0.377 nan 8.230 nan 0.000 0.452 76 A N -1.839 120.824 122.820 -0.262 0.000 2.348 76 A HA 0.059 4.378 4.320 -0.002 0.000 0.224 76 A C 0.477 177.595 177.584 -0.776 0.000 1.227 76 A CA 0.014 51.791 52.037 -0.432 0.000 0.885 76 A CB -0.279 18.468 19.000 -0.421 0.000 0.933 76 A HN 0.506 nan 8.150 nan 0.000 0.506 77 H N -1.442 117.534 119.070 -0.156 0.000 2.790 77 H HA 0.270 4.824 4.556 -0.003 0.000 0.232 77 H C 0.618 175.858 175.328 -0.148 0.000 1.313 77 H CA -0.494 55.464 56.048 -0.150 0.000 1.011 77 H CB 0.368 30.023 29.762 -0.178 0.000 2.105 77 H HN 0.167 nan 8.280 nan 0.000 0.580 78 L N 0.622 121.781 121.223 -0.107 0.000 2.351 78 L HA -0.152 4.187 4.340 -0.002 0.000 0.220 78 L C 1.392 178.214 176.870 -0.081 0.000 1.127 78 L CA 1.553 56.323 54.840 -0.117 0.000 0.786 78 L CB -0.189 41.775 42.059 -0.160 0.000 0.914 78 L HN 0.436 nan 8.230 nan 0.000 0.443 79 D N -1.359 119.005 120.400 -0.061 0.000 2.213 79 D HA -0.053 4.586 4.640 -0.002 0.000 0.205 79 D C 0.775 177.053 176.300 -0.037 0.000 0.961 79 D CA 0.636 54.609 54.000 -0.046 0.000 0.853 79 D CB 0.152 40.928 40.800 -0.038 0.000 0.967 79 D HN 0.166 nan 8.370 nan 0.000 0.496 80 N N 0.056 118.739 118.700 -0.028 0.000 2.703 80 N HA 0.150 4.889 4.740 -0.002 0.000 0.283 80 N C 0.530 175.998 175.510 -0.071 0.000 1.851 80 N CA -0.041 52.978 53.050 -0.051 0.000 0.826 80 N CB 0.097 38.553 38.487 -0.052 0.000 1.239 80 N HN -0.040 nan 8.380 nan 0.000 0.495 81 L N 0.346 121.542 121.223 -0.046 0.000 2.056 81 L HA -0.050 4.288 4.340 -0.002 0.000 0.207 81 L C 2.056 178.935 176.870 0.015 0.000 1.078 81 L CA 0.965 55.819 54.840 0.024 0.000 0.749 81 L CB -0.115 41.983 42.059 0.064 0.000 0.901 81 L HN 0.343 nan 8.230 nan 0.000 0.433 82 K N 0.091 120.423 120.400 -0.113 0.000 2.063 82 K HA -0.151 4.168 4.320 -0.002 0.000 0.208 82 K C 2.113 178.570 176.600 -0.238 0.000 1.048 82 K CA 1.486 57.574 56.287 -0.331 0.000 0.928 82 K CB -0.504 31.706 32.500 -0.483 0.000 0.713 82 K HN 0.412 nan 8.250 nan 0.000 0.442 83 G N 0.768 109.476 108.800 -0.154 0.000 2.414 83 G HA2 -0.231 3.727 3.960 -0.002 0.000 0.215 83 G HA3 -0.231 3.727 3.960 -0.002 0.000 0.215 83 G C 1.508 176.321 174.900 -0.146 0.000 1.188 83 G CA 1.275 46.309 45.100 -0.110 0.000 0.783 83 G HN 0.208 nan 8.290 nan 0.000 0.537 84 T N 1.011 115.418 114.554 -0.246 0.000 2.665 84 T HA -0.141 4.207 4.350 -0.002 0.000 0.268 84 T C 1.841 176.247 174.700 -0.490 0.000 1.035 84 T CA 1.268 63.090 62.100 -0.463 0.000 1.151 84 T CB -0.357 68.126 68.868 -0.642 0.000 0.862 84 T HN 0.277 nan 8.240 nan 0.000 0.438 85 F N 0.648 120.555 119.950 -0.072 0.000 2.765 85 F HA 0.438 4.963 4.527 -0.002 0.000 0.302 85 F C 2.183 178.022 175.800 0.065 0.000 1.111 85 F CA -0.310 57.672 58.000 -0.029 0.000 1.359 85 F CB -0.279 38.678 39.000 -0.072 0.000 1.097 85 F HN 0.104 nan 8.300 nan 0.000 0.577 86 A N 0.584 123.539 122.820 0.226 0.000 1.883 86 A HA -0.252 4.066 4.320 -0.002 0.000 0.217 86 A C 2.365 180.045 177.584 0.159 0.000 1.186 86 A CA 2.573 54.788 52.037 0.297 0.000 0.624 86 A CB -1.310 17.844 19.000 0.257 0.000 0.822 86 A HN 0.395 nan 8.150 nan 0.000 0.444 87 T N -2.197 112.416 114.554 0.100 0.000 2.867 87 T HA -0.053 4.295 4.350 -0.002 0.000 0.268 87 T C 1.681 176.447 174.700 0.111 0.000 1.057 87 T CA 1.315 63.459 62.100 0.074 0.000 1.136 87 T CB -0.312 68.581 68.868 0.041 0.000 0.874 87 T HN 0.098 nan 8.240 nan 0.000 0.466 88 L N 1.611 122.934 121.223 0.166 0.000 2.056 88 L HA 0.105 4.443 4.340 -0.002 0.000 0.207 88 L C 2.926 179.960 176.870 0.274 0.000 1.078 88 L CA 1.452 56.444 54.840 0.252 0.000 0.749 88 L CB -1.225 41.011 42.059 0.294 0.000 0.901 88 L HN 0.393 nan 8.230 nan 0.000 0.433 89 S N -0.874 114.942 115.700 0.194 0.000 2.370 89 S HA -0.224 4.245 4.470 -0.002 0.000 0.226 89 S C 1.904 176.553 174.600 0.082 0.000 1.033 89 S CA 1.602 59.907 58.200 0.175 0.000 1.011 89 S CB -0.173 63.138 63.200 0.184 0.000 0.852 89 S HN 0.547 nan 8.310 nan 0.000 0.457 90 E N 0.170 120.392 120.200 0.035 0.000 2.077 90 E HA -0.143 4.205 4.350 -0.002 0.000 0.193 90 E C 2.102 178.676 176.600 -0.043 0.000 0.989 90 E CA 1.328 57.711 56.400 -0.029 0.000 0.800 90 E CB -0.279 29.418 29.700 -0.006 0.000 0.746 90 E HN 0.460 nan 8.360 nan 0.000 0.452 91 L N 0.439 121.675 121.223 0.022 0.000 1.994 91 L HA -0.207 4.131 4.340 -0.002 0.000 0.208 91 L C 2.079 178.895 176.870 -0.091 0.000 1.071 91 L CA 1.945 56.770 54.840 -0.025 0.000 0.745 91 L CB -0.296 41.771 42.059 0.012 0.000 0.892 91 L HN 0.103 nan 8.230 nan 0.000 0.431 92 H N -1.954 117.105 119.070 -0.018 0.000 2.387 92 H HA -0.207 4.348 4.556 -0.003 0.000 0.299 92 H C 2.332 177.584 175.328 -0.127 0.000 1.099 92 H CA 1.842 57.917 56.048 0.044 0.000 1.315 92 H CB -0.595 29.382 29.762 0.358 0.000 1.380 92 H HN 0.570 nan 8.280 nan 0.000 0.513 93 C N 0.455 119.537 119.300 -0.363 0.000 2.610 93 C HA -0.113 4.346 4.460 -0.002 0.000 0.285 93 C C 2.334 177.123 174.990 -0.335 0.000 1.267 93 C CA 1.201 59.758 59.018 -0.768 0.000 1.716 93 C CB -0.551 26.506 27.740 -1.139 0.000 2.117 93 C HN 0.565 nan 8.230 nan 0.000 0.481 94 D N 0.065 120.319 120.400 -0.243 0.000 2.178 94 D HA -0.067 4.572 4.640 -0.002 0.000 0.202 94 D C 2.113 178.262 176.300 -0.252 0.000 0.974 94 D CA 1.355 55.277 54.000 -0.130 0.000 0.841 94 D CB -0.233 40.556 40.800 -0.019 0.000 0.953 94 D HN 0.489 nan 8.370 nan 0.000 0.478 95 K N -0.569 119.634 120.400 -0.329 0.000 2.286 95 K HA 0.271 4.589 4.320 -0.002 0.000 0.203 95 K C 2.039 178.307 176.600 -0.554 0.000 1.078 95 K CA 0.084 56.157 56.287 -0.357 0.000 0.957 95 K CB 0.263 32.654 32.500 -0.182 0.000 1.018 95 K HN -0.023 nan 8.250 nan 0.000 0.484 96 L N 0.243 121.194 121.223 -0.454 0.000 2.341 96 L HA 0.067 4.406 4.340 -0.002 0.000 0.214 96 L C -0.305 176.412 176.870 -0.254 0.000 1.115 96 L CA 0.186 54.827 54.840 -0.332 0.000 0.820 96 L CB -0.500 41.369 42.059 -0.317 0.000 0.944 96 L HN 0.405 nan 8.230 nan 0.000 0.452 97 H N -0.809 118.265 119.070 0.007 0.000 2.756 97 H HA -0.101 4.454 4.556 -0.002 0.000 0.315 97 H C -0.343 175.070 175.328 0.141 0.000 1.210 97 H CA 0.108 56.200 56.048 0.073 0.000 1.150 97 H CB -2.149 27.664 29.762 0.085 0.000 1.463 97 H HN 0.076 nan 8.280 nan 0.000 0.427 98 V N 1.606 121.594 119.914 0.124 0.000 2.385 98 V HA 0.031 4.150 4.120 -0.002 0.000 0.269 98 V C 0.993 177.085 176.094 -0.004 0.000 1.043 98 V CA -0.539 61.683 62.300 -0.129 0.000 0.906 98 V CB 1.679 33.295 31.823 -0.345 0.000 0.995 98 V HN 0.327 nan 8.190 nan 0.000 0.467 99 D N 7.794 128.197 120.400 0.005 0.000 2.472 99 D HA 0.069 4.707 4.640 -0.002 0.000 0.248 99 D C -1.486 174.547 176.300 -0.445 0.000 1.174 99 D CA -1.595 52.347 54.000 -0.096 0.000 0.883 99 D CB 1.729 42.548 40.800 0.033 0.000 1.149 99 D HN 0.232 nan 8.370 nan 0.000 0.488 100 P HA -0.150 nan 4.420 nan 0.000 0.221 100 P C 0.943 177.958 177.300 -0.475 0.000 1.145 100 P CA 0.819 63.469 63.100 -0.749 0.000 0.795 100 P CB 0.261 31.657 31.700 -0.507 0.000 0.775 101 E N 0.323 120.352 120.200 -0.285 0.000 2.209 101 E HA -0.209 4.140 4.350 -0.002 0.000 0.196 101 E C 1.517 178.017 176.600 -0.166 0.000 0.993 101 E CA 1.512 57.822 56.400 -0.150 0.000 0.819 101 E CB -1.136 28.524 29.700 -0.065 0.000 0.745 101 E HN 0.282 nan 8.360 nan 0.000 0.477 102 N N -1.062 117.468 118.700 -0.282 0.000 2.149 102 N HA -0.151 4.587 4.740 -0.002 0.000 0.188 102 N C 1.180 176.591 175.510 -0.165 0.000 1.019 102 N CA 1.402 54.308 53.050 -0.240 0.000 0.857 102 N CB -0.231 38.064 38.487 -0.319 0.000 0.997 102 N HN 0.167 nan 8.380 nan 0.000 0.426 103 F N 1.243 121.151 119.950 -0.070 0.000 2.216 103 F HA -0.036 4.490 4.527 -0.001 0.000 0.300 103 F C 2.120 177.884 175.800 -0.059 0.000 1.085 103 F CA 0.790 58.741 58.000 -0.082 0.000 1.326 103 F CB -0.503 38.419 39.000 -0.129 0.000 1.027 103 F HN 0.052 nan 8.300 nan 0.000 0.497 104 R N 0.342 120.883 120.500 0.069 0.000 2.093 104 R HA 0.021 4.360 4.340 -0.002 0.000 0.224 104 R C 2.168 178.465 176.300 -0.005 0.000 1.101 104 R CA 0.951 57.072 56.100 0.036 0.000 0.979 104 R CB -0.989 29.317 30.300 0.011 0.000 0.877 104 R HN 0.319 nan 8.270 nan 0.000 0.441 105 L N 1.071 122.250 121.223 -0.072 0.000 2.017 105 L HA -0.182 4.157 4.340 -0.002 0.000 0.208 105 L C 2.540 179.389 176.870 -0.035 0.000 1.073 105 L CA 0.896 55.636 54.840 -0.167 0.000 0.745 105 L CB -0.527 41.307 42.059 -0.376 0.000 0.894 105 L HN 0.129 nan 8.230 nan 0.000 0.432 106 L N 0.341 121.572 121.223 0.013 0.000 2.083 106 L HA -0.092 4.247 4.340 -0.002 0.000 0.209 106 L C 2.319 179.205 176.870 0.027 0.000 1.083 106 L CA 2.046 56.911 54.840 0.042 0.000 0.752 106 L CB -1.003 41.100 42.059 0.073 0.000 0.899 106 L HN 0.142 nan 8.230 nan 0.000 0.433 107 G N -0.737 108.091 108.800 0.047 0.000 2.421 107 G HA2 -0.307 3.651 3.960 -0.002 0.000 0.216 107 G HA3 -0.307 3.651 3.960 -0.002 0.000 0.216 107 G C 1.439 176.380 174.900 0.068 0.000 1.171 107 G CA 0.831 45.969 45.100 0.064 0.000 0.775 107 G HN 0.455 nan 8.290 nan 0.000 0.543 108 N N 0.355 119.095 118.700 0.066 0.000 2.142 108 N HA -0.087 4.651 4.740 -0.002 0.000 0.186 108 N C 2.342 177.897 175.510 0.076 0.000 1.023 108 N CA 1.043 54.142 53.050 0.083 0.000 0.852 108 N CB -0.572 37.964 38.487 0.082 0.000 0.998 108 N HN 0.189 nan 8.380 nan 0.000 0.424 109 V N 1.554 121.513 119.914 0.075 0.000 2.295 109 V HA -0.182 3.936 4.120 -0.002 0.000 0.246 109 V C 2.408 178.494 176.094 -0.013 0.000 1.049 109 V CA 1.070 63.401 62.300 0.051 0.000 1.024 109 V CB -0.573 31.297 31.823 0.078 0.000 0.648 109 V HN 0.191 nan 8.190 nan 0.000 0.447 110 L N 0.021 121.226 121.223 -0.029 0.000 2.013 110 L HA -0.164 4.175 4.340 -0.002 0.000 0.212 110 L C 2.363 179.177 176.870 -0.093 0.000 1.073 110 L CA 1.971 56.761 54.840 -0.084 0.000 0.753 110 L CB -0.538 41.439 42.059 -0.136 0.000 0.890 110 L HN 0.133 nan 8.230 nan 0.000 0.432 111 V N -1.142 118.760 119.914 -0.020 0.000 2.332 111 V HA -0.368 3.751 4.120 -0.002 0.000 0.248 111 V C 2.609 178.622 176.094 -0.135 0.000 1.055 111 V CA 1.938 64.230 62.300 -0.015 0.000 1.038 111 V CB -0.821 31.108 31.823 0.177 0.000 0.651 111 V HN 0.676 nan 8.190 nan 0.000 0.450 112 C N -0.919 118.350 119.300 -0.052 0.000 2.440 112 C HA -0.081 4.378 4.460 -0.002 0.000 0.278 112 C C 2.735 177.670 174.990 -0.092 0.000 1.295 112 C CA 0.655 59.644 59.018 -0.048 0.000 1.738 112 C CB -0.791 26.941 27.740 -0.013 0.000 1.987 112 C HN 0.444 nan 8.230 nan 0.000 0.492 113 V N 0.954 120.795 119.914 -0.122 0.000 2.307 113 V HA -0.206 3.913 4.120 -0.002 0.000 0.245 113 V C 2.351 178.320 176.094 -0.208 0.000 1.045 113 V CA 1.801 64.025 62.300 -0.126 0.000 1.024 113 V CB -0.565 31.148 31.823 -0.183 0.000 0.651 113 V HN 0.551 nan 8.190 nan 0.000 0.449 114 L N -0.050 120.954 121.223 -0.365 0.000 2.083 114 L HA -0.164 4.174 4.340 -0.002 0.000 0.209 114 L C 2.696 179.255 176.870 -0.519 0.000 1.083 114 L CA 1.548 56.103 54.840 -0.476 0.000 0.752 114 L CB -0.775 40.799 42.059 -0.808 0.000 0.899 114 L HN 0.375 nan 8.230 nan 0.000 0.433 115 A N -1.127 121.303 122.820 -0.649 0.000 1.898 115 A HA -0.258 4.060 4.320 -0.002 0.000 0.216 115 A C 2.231 179.824 177.584 0.015 0.000 1.181 115 A CA 1.459 53.328 52.037 -0.280 0.000 0.620 115 A CB -0.943 18.020 19.000 -0.062 0.000 0.819 115 A HN 0.484 nan 8.150 nan 0.000 0.442 116 H N -1.190 117.846 119.070 -0.057 0.000 2.319 116 H HA -0.212 4.342 4.556 -0.002 0.000 0.297 116 H C 2.064 177.393 175.328 0.000 0.000 1.097 116 H CA 2.159 58.214 56.048 0.011 0.000 1.285 116 H CB -0.148 29.658 29.762 0.073 0.000 1.368 116 H HN 0.728 nan 8.280 nan 0.000 0.495 117 H N -1.395 117.523 119.070 -0.254 0.000 2.333 117 H HA -0.089 4.465 4.556 -0.003 0.000 0.302 117 H C 1.821 176.811 175.328 -0.563 0.000 1.075 117 H CA 1.092 56.849 56.048 -0.484 0.000 1.348 117 H CB -0.040 29.373 29.762 -0.581 0.000 1.393 117 H HN 0.338 nan 8.280 nan 0.000 0.509 118 F N 0.683 120.632 119.950 -0.001 0.000 2.789 118 F HA 0.128 4.653 4.527 -0.003 0.000 0.300 118 F C 1.911 177.737 175.800 0.043 0.000 1.132 118 F CA 0.378 58.394 58.000 0.027 0.000 1.404 118 F CB 0.086 39.134 39.000 0.080 0.000 1.114 118 F HN 0.251 nan 8.300 nan 0.000 0.584 119 G N 1.563 110.443 108.800 0.134 0.000 2.614 119 G HA2 -0.476 3.483 3.960 -0.002 0.000 0.303 119 G HA3 -0.476 3.483 3.960 -0.002 0.000 0.303 119 G C 1.428 176.438 174.900 0.184 0.000 1.270 119 G CA 0.622 45.789 45.100 0.111 0.000 0.988 119 G HN 0.314 nan 8.290 nan 0.000 0.551 120 K N 1.591 122.072 120.400 0.134 0.000 2.362 120 K HA -0.120 4.198 4.320 -0.002 0.000 0.202 120 K C 2.093 178.781 176.600 0.147 0.000 1.045 120 K CA 2.537 58.898 56.287 0.125 0.000 0.936 120 K CB -0.366 32.183 32.500 0.082 0.000 0.747 120 K HN 0.744 nan 8.250 nan 0.000 0.467 121 E N -0.649 119.669 120.200 0.197 0.000 2.274 121 E HA -0.083 4.266 4.350 -0.002 0.000 0.194 121 E C -0.325 176.404 176.600 0.214 0.000 0.996 121 E CA 0.054 56.571 56.400 0.195 0.000 0.840 121 E CB 0.004 29.861 29.700 0.263 0.000 0.772 121 E HN 0.221 nan 8.360 nan 0.000 0.491 122 F N 2.353 122.365 119.950 0.102 0.000 2.573 122 F HA 0.089 4.615 4.527 -0.002 0.000 0.349 122 F C 0.188 176.030 175.800 0.070 0.000 1.213 122 F CA -0.462 57.583 58.000 0.074 0.000 1.300 122 F CB -0.216 38.842 39.000 0.097 0.000 1.661 122 F HN -0.213 nan 8.300 nan 0.000 0.616 123 T N 1.943 116.461 114.554 -0.059 0.000 2.860 123 T HA 0.179 4.527 4.350 -0.002 0.000 0.299 123 T C -1.591 173.023 174.700 -0.144 0.000 1.045 123 T CA -1.440 60.624 62.100 -0.060 0.000 1.071 123 T CB 1.097 69.944 68.868 -0.036 0.000 0.985 123 T HN 0.175 nan 8.240 nan 0.000 0.537 124 P HA -0.090 nan 4.420 nan 0.000 0.215 124 P C -1.410 175.836 177.300 -0.091 0.000 1.163 124 P CA 1.521 64.587 63.100 -0.057 0.000 0.894 124 P CB -1.205 30.487 31.700 -0.013 0.000 0.791 125 P HA -0.076 nan 4.420 nan 0.000 0.218 125 P C 1.520 178.749 177.300 -0.118 0.000 1.149 125 P CA 0.993 64.047 63.100 -0.077 0.000 0.817 125 P CB -0.396 31.271 31.700 -0.054 0.000 0.785 126 V N -0.116 119.680 119.914 -0.198 0.000 2.488 126 V HA -0.198 3.921 4.120 -0.002 0.000 0.246 126 V C 2.744 178.625 176.094 -0.355 0.000 1.046 126 V CA 1.567 63.722 62.300 -0.241 0.000 1.053 126 V CB -1.135 30.526 31.823 -0.269 0.000 0.679 126 V HN 0.169 nan 8.190 nan 0.000 0.458 127 Q N 0.471 119.913 119.800 -0.596 0.000 2.050 127 Q HA -0.229 4.109 4.340 -0.002 0.000 0.202 127 Q C 2.255 178.232 176.000 -0.039 0.000 0.980 127 Q CA 2.139 57.687 55.803 -0.426 0.000 0.840 127 Q CB -0.282 28.333 28.738 -0.205 0.000 0.898 127 Q HN 0.597 nan 8.270 nan 0.000 0.424 128 A N 0.818 123.608 122.820 -0.051 0.000 1.940 128 A HA -0.150 4.168 4.320 -0.002 0.000 0.219 128 A C 2.272 179.858 177.584 0.003 0.000 1.176 128 A CA 1.802 53.839 52.037 -0.001 0.000 0.631 128 A CB -0.929 18.064 19.000 -0.011 0.000 0.814 128 A HN 0.589 nan 8.150 nan 0.000 0.446 129 A N -1.524 121.277 122.820 -0.032 0.000 1.873 129 A HA -0.063 4.255 4.320 -0.002 0.000 0.215 129 A C 2.085 179.618 177.584 -0.084 0.000 1.186 129 A CA 1.512 53.498 52.037 -0.085 0.000 0.616 129 A CB -0.819 18.095 19.000 -0.144 0.000 0.823 129 A HN 0.556 nan 8.150 nan 0.000 0.442 130 Y N 0.428 120.741 120.300 0.021 0.000 2.274 130 Y HA -0.220 4.328 4.550 -0.002 0.000 0.290 130 Y C 2.861 178.831 175.900 0.116 0.000 1.145 130 Y CA 1.739 59.911 58.100 0.120 0.000 1.203 130 Y CB -0.084 38.549 38.460 0.288 0.000 0.984 130 Y HN 0.331 nan 8.280 nan 0.000 0.533 131 Q N 0.489 120.418 119.800 0.216 0.000 2.050 131 Q HA -0.205 4.133 4.340 -0.002 0.000 0.202 131 Q C 2.066 178.122 176.000 0.093 0.000 0.980 131 Q CA 1.527 57.421 55.803 0.152 0.000 0.840 131 Q CB -0.387 28.420 28.738 0.114 0.000 0.898 131 Q HN 0.495 nan 8.270 nan 0.000 0.424 132 K N 0.015 120.444 120.400 0.048 0.000 2.097 132 K HA -0.087 4.231 4.320 -0.002 0.000 0.206 132 K C 2.210 178.806 176.600 -0.006 0.000 1.049 132 K CA 1.188 57.483 56.287 0.013 0.000 0.933 132 K CB -0.044 32.447 32.500 -0.014 0.000 0.717 132 K HN -0.016 nan 8.250 nan 0.000 0.442 133 V N 1.206 121.107 119.914 -0.022 0.000 2.307 133 V HA -0.209 3.910 4.120 -0.002 0.000 0.245 133 V C 2.342 178.451 176.094 0.026 0.000 1.045 133 V CA 1.788 64.052 62.300 -0.060 0.000 1.024 133 V CB -0.420 31.298 31.823 -0.176 0.000 0.651 133 V HN 0.252 nan 8.190 nan 0.000 0.449 134 V N -0.578 119.426 119.914 0.150 0.000 2.515 134 V HA -0.120 3.999 4.120 -0.002 0.000 0.250 134 V C 2.435 178.585 176.094 0.092 0.000 1.058 134 V CA 1.905 64.324 62.300 0.200 0.000 1.064 134 V CB -1.260 30.704 31.823 0.234 0.000 0.675 134 V HN 0.371 nan 8.190 nan 0.000 0.461 135 A N 1.404 124.262 122.820 0.063 0.000 1.873 135 A HA 0.104 4.422 4.320 -0.002 0.000 0.215 135 A C 2.423 180.006 177.584 -0.001 0.000 1.186 135 A CA 1.838 53.895 52.037 0.034 0.000 0.616 135 A CB -1.536 17.485 19.000 0.036 0.000 0.823 135 A HN 0.701 nan 8.150 nan 0.000 0.442 136 G N -0.500 108.289 108.800 -0.019 0.000 2.440 136 G HA2 -0.131 3.828 3.960 -0.002 0.000 0.218 136 G HA3 -0.131 3.828 3.960 -0.002 0.000 0.218 136 G C 1.505 176.353 174.900 -0.086 0.000 1.154 136 G CA 1.328 46.401 45.100 -0.046 0.000 0.767 136 G HN 0.317 nan 8.290 nan 0.000 0.552 137 V N 1.463 121.301 119.914 -0.126 0.000 2.307 137 V HA -0.090 4.028 4.120 -0.002 0.000 0.245 137 V C 3.323 179.224 176.094 -0.321 0.000 1.045 137 V CA 1.941 64.069 62.300 -0.287 0.000 1.024 137 V CB -0.838 30.791 31.823 -0.323 0.000 0.651 137 V HN 0.473 nan 8.190 nan 0.000 0.449 138 A N 0.392 123.123 122.820 -0.149 0.000 1.908 138 A HA -0.289 4.030 4.320 -0.002 0.000 0.218 138 A C 2.036 179.590 177.584 -0.050 0.000 1.181 138 A CA 2.395 54.388 52.037 -0.073 0.000 0.627 138 A CB -0.891 18.147 19.000 0.063 0.000 0.818 138 A HN 0.707 nan 8.150 nan 0.000 0.445 139 N N -0.020 118.660 118.700 -0.034 0.000 2.120 139 N HA -0.063 4.675 4.740 -0.002 0.000 0.188 139 N C 1.960 177.480 175.510 0.018 0.000 1.024 139 N CA 1.021 54.074 53.050 0.005 0.000 0.852 139 N CB -0.252 38.239 38.487 0.006 0.000 1.003 139 N HN 0.502 nan 8.380 nan 0.000 0.424 140 A N 1.103 123.893 122.820 -0.049 0.000 1.930 140 A HA -0.046 4.272 4.320 -0.002 0.000 0.217 140 A C 2.069 179.690 177.584 0.061 0.000 1.175 140 A CA 0.950 52.981 52.037 -0.009 0.000 0.627 140 A CB -0.591 18.417 19.000 0.012 0.000 0.815 140 A HN 0.198 nan 8.150 nan 0.000 0.443 141 L N -1.192 119.896 121.223 -0.225 0.000 2.376 141 L HA -0.071 4.267 4.340 -0.002 0.000 0.219 141 L C 2.549 179.439 176.870 0.033 0.000 1.133 141 L CA 0.739 55.365 54.840 -0.356 0.000 0.816 141 L CB -0.117 41.220 42.059 -1.203 0.000 0.933 141 L HN 0.448 nan 8.230 nan 0.000 0.449 142 A N -1.303 121.595 122.820 0.129 0.000 2.303 142 A HA -0.064 4.254 4.320 -0.002 0.000 0.217 142 A C 1.859 179.611 177.584 0.279 0.000 1.205 142 A CA 0.354 52.495 52.037 0.173 0.000 0.875 142 A CB -0.605 18.404 19.000 0.014 0.000 0.910 142 A HN 0.614 nan 8.150 nan 0.000 0.501 143 H N -0.183 118.985 119.070 0.163 0.000 2.422 143 H HA 0.014 4.568 4.556 -0.002 0.000 0.298 143 H C 1.049 176.489 175.328 0.187 0.000 1.098 143 H CA 1.899 58.032 56.048 0.142 0.000 1.315 143 H CB 0.114 29.929 29.762 0.089 0.000 1.382 143 H HN 0.145 nan 8.280 nan 0.000 0.523 144 K N 0.551 120.776 120.400 -0.291 0.000 2.410 144 K HA 0.053 4.372 4.320 -0.002 0.000 0.200 144 K C -0.714 175.945 176.600 0.099 0.000 1.023 144 K CA -0.210 55.944 56.287 -0.222 0.000 1.149 144 K CB -0.007 32.307 32.500 -0.310 0.000 0.859 144 K HN 0.392 nan 8.250 nan 0.000 0.514 145 Y N 1.266 121.593 120.300 0.046 0.000 2.336 145 Y HA 0.017 4.566 4.550 -0.003 0.000 0.331 145 Y C 1.108 177.076 175.900 0.114 0.000 1.211 145 Y CA 0.123 58.264 58.100 0.068 0.000 1.346 145 Y CB 0.631 39.120 38.460 0.049 0.000 1.271 145 Y HN 0.292 nan 8.280 nan 0.000 0.538 146 H N 0.000 119.148 119.070 0.130 0.000 2.539 146 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 146 H CA 0.000 56.094 56.048 0.077 0.000 1.023 146 H CB 0.000 29.778 29.762 0.027 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496