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 1bhn_1_C DATA FIRST_RESID 2 DATA SEQUENCE ANSERTFIAI KPDGVQRGLI GEIIKRFEQK GFRLVAMKFM RASEDLLKEH DATA SEQUENCE YIDLKDRPFF AGLVKYMHSG PVVAMVWEGL NVVKTGRVML GETNPADSKP DATA SEQUENCE GTIRGDFCIQ VGRNIIHGSD SVESAEKEIA LWFHPEELVN YKSCAQNWIY DATA SEQUENCE E 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.533 177.584 -0.085 0.000 1.274 2 A CA 0.000 52.007 52.037 -0.051 0.000 0.836 2 A CB 0.000 18.989 19.000 -0.019 0.000 0.831 3 N N 0.787 119.388 118.700 -0.165 0.000 2.314 3 N HA 0.055 4.795 4.740 -0.000 0.000 0.200 3 N C 0.763 176.191 175.510 -0.137 0.000 1.135 3 N CA 0.918 53.802 53.050 -0.277 0.000 0.835 3 N CB 0.499 38.561 38.487 -0.708 0.000 0.989 3 N HN 0.585 nan 8.380 nan 0.000 0.478 4 S N -1.240 114.412 115.700 -0.081 0.000 2.843 4 S HA 0.132 4.602 4.470 -0.000 0.000 0.249 4 S C 0.211 174.795 174.600 -0.028 0.000 1.047 4 S CA -0.687 57.486 58.200 -0.046 0.000 1.042 4 S CB 0.612 63.779 63.200 -0.054 0.000 0.936 4 S HN 0.206 nan 8.310 nan 0.000 0.531 5 E N 2.408 122.596 120.200 -0.020 0.000 2.384 5 E HA 0.139 4.488 4.350 -0.000 0.000 0.266 5 E C -0.113 176.474 176.600 -0.023 0.000 1.012 5 E CA -0.250 56.140 56.400 -0.016 0.000 0.901 5 E CB 0.547 30.241 29.700 -0.009 0.000 0.967 5 E HN 0.447 nan 8.360 nan 0.000 0.435 6 R N 2.395 122.884 120.500 -0.018 0.000 2.787 6 R HA 0.559 4.899 4.340 -0.000 0.000 0.271 6 R C -0.477 175.823 176.300 -0.000 0.000 0.993 6 R CA -0.934 55.155 56.100 -0.019 0.000 0.993 6 R CB 1.947 32.239 30.300 -0.013 0.000 1.155 6 R HN 0.383 nan 8.270 nan 0.000 0.486 7 T N 0.653 115.213 114.554 0.010 0.000 2.894 7 T HA 0.454 4.804 4.350 -0.000 0.000 0.309 7 T C -1.910 172.875 174.700 0.141 0.000 1.208 7 T CA -0.615 61.515 62.100 0.050 0.000 1.016 7 T CB 1.127 69.979 68.868 -0.028 0.000 1.192 7 T HN 0.397 nan 8.240 nan 0.000 0.491 8 F N 4.890 124.839 119.950 -0.001 0.000 2.436 8 F HA 0.777 5.304 4.527 -0.000 0.000 0.340 8 F C -1.015 174.783 175.800 -0.003 0.000 1.113 8 F CA -1.250 56.743 58.000 -0.012 0.000 1.022 8 F CB 0.707 39.672 39.000 -0.059 0.000 1.128 8 F HN 0.356 nan 8.300 nan 0.000 0.466 9 I N 6.087 126.139 120.570 -0.862 0.000 2.500 9 I HA 0.479 4.649 4.170 -0.000 0.000 0.286 9 I C -0.831 174.783 176.117 -0.839 0.000 1.063 9 I CA -0.606 60.319 61.300 -0.625 0.000 1.062 9 I CB 1.334 39.132 38.000 -0.336 0.000 1.223 9 I HN 0.761 nan 8.210 nan 0.000 0.435 10 A N 7.470 129.875 122.820 -0.692 0.000 2.355 10 A HA 0.847 5.167 4.320 -0.000 0.000 0.324 10 A C -0.667 176.822 177.584 -0.158 0.000 1.117 10 A CA -0.558 51.162 52.037 -0.528 0.000 0.785 10 A CB 1.471 20.067 19.000 -0.674 0.000 1.254 10 A HN 0.659 nan 8.150 nan 0.000 0.453 11 I N 2.564 123.084 120.570 -0.082 0.000 2.330 11 I HA 0.183 4.353 4.170 -0.000 0.000 0.286 11 I C 0.037 176.167 176.117 0.020 0.000 1.025 11 I CA -0.459 60.844 61.300 0.004 0.000 1.197 11 I CB 1.248 39.269 38.000 0.034 0.000 1.358 11 I HN 0.701 nan 8.210 nan 0.000 0.467 12 K N 7.057 127.482 120.400 0.041 0.000 2.188 12 K HA 0.117 4.437 4.320 -0.000 0.000 0.246 12 K C -1.582 175.006 176.600 -0.020 0.000 1.026 12 K CA -0.863 55.429 56.287 0.007 0.000 0.871 12 K CB -0.070 32.460 32.500 0.049 0.000 1.042 12 K HN 0.227 nan 8.250 nan 0.000 0.509 13 P HA -0.218 nan 4.420 nan 0.000 0.216 13 P C 0.418 177.736 177.300 0.031 0.000 1.150 13 P CA 1.426 64.478 63.100 -0.080 0.000 0.837 13 P CB 0.001 31.578 31.700 -0.206 0.000 0.786 14 D N -0.586 119.871 120.400 0.094 0.000 2.117 14 D HA -0.114 4.526 4.640 -0.000 0.000 0.197 14 D C 2.211 178.565 176.300 0.092 0.000 0.987 14 D CA 1.785 55.877 54.000 0.153 0.000 0.829 14 D CB -1.616 39.334 40.800 0.249 0.000 0.961 14 D HN 0.167 nan 8.370 nan 0.000 0.460 15 G N 0.571 109.415 108.800 0.073 0.000 2.443 15 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.219 15 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.219 15 G C 1.820 176.737 174.900 0.028 0.000 1.131 15 G CA 0.891 46.010 45.100 0.030 0.000 0.775 15 G HN 0.298 nan 8.290 nan 0.000 0.547 16 V N 0.153 120.104 119.914 0.062 0.000 2.231 16 V HA -0.154 3.966 4.120 -0.000 0.000 0.240 16 V C 2.845 178.980 176.094 0.069 0.000 1.039 16 V CA 1.615 63.968 62.300 0.090 0.000 0.998 16 V CB -0.634 31.287 31.823 0.163 0.000 0.639 16 V HN 0.236 nan 8.190 nan 0.000 0.451 17 Q N 0.293 120.136 119.800 0.072 0.000 2.156 17 Q HA -0.235 4.105 4.340 -0.000 0.000 0.211 17 Q C 2.069 178.095 176.000 0.043 0.000 0.995 17 Q CA 1.652 57.491 55.803 0.061 0.000 0.877 17 Q CB -0.392 28.384 28.738 0.064 0.000 0.920 17 Q HN 0.539 nan 8.270 nan 0.000 0.416 18 R N -0.029 120.494 120.500 0.039 0.000 2.541 18 R HA 0.118 4.458 4.340 -0.000 0.000 0.245 18 R C 0.506 176.802 176.300 -0.006 0.000 1.154 18 R CA 0.393 56.507 56.100 0.024 0.000 1.179 18 R CB -0.331 29.991 30.300 0.036 0.000 1.189 18 R HN 0.325 nan 8.270 nan 0.000 0.526 19 G N 1.425 110.219 108.800 -0.010 0.000 2.393 19 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.299 19 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.299 19 G C 0.281 175.128 174.900 -0.090 0.000 0.990 19 G CA 0.150 45.229 45.100 -0.035 0.000 1.118 19 G HN 0.405 nan 8.290 nan 0.000 0.513 20 L N -0.865 120.285 121.223 -0.121 0.000 3.014 20 L HA 0.385 4.725 4.340 -0.000 0.000 0.263 20 L C 2.441 179.208 176.870 -0.171 0.000 1.207 20 L CA -0.529 54.162 54.840 -0.248 0.000 1.017 20 L CB 0.056 41.865 42.059 -0.417 0.000 1.360 20 L HN 0.349 nan 8.230 nan 0.000 0.560 21 I N 0.758 121.283 120.570 -0.074 0.000 2.118 21 I HA -0.257 3.912 4.170 -0.000 0.000 0.241 21 I C 2.545 178.657 176.117 -0.008 0.000 1.070 21 I CA 1.987 63.278 61.300 -0.016 0.000 1.327 21 I CB -0.486 37.511 38.000 -0.006 0.000 1.034 21 I HN 0.428 nan 8.210 nan 0.000 0.405 22 G N -0.196 108.586 108.800 -0.029 0.000 2.402 22 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.216 22 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.216 22 G C 1.576 176.458 174.900 -0.029 0.000 1.162 22 G CA 0.359 45.452 45.100 -0.011 0.000 0.777 22 G HN 0.220 nan 8.290 nan 0.000 0.539 23 E N 0.579 120.716 120.200 -0.104 0.000 2.077 23 E HA -0.061 4.289 4.350 -0.000 0.000 0.193 23 E C 2.603 179.143 176.600 -0.101 0.000 0.989 23 E CA 0.403 56.725 56.400 -0.129 0.000 0.800 23 E CB -0.282 29.191 29.700 -0.379 0.000 0.746 23 E HN 0.501 nan 8.360 nan 0.000 0.452 24 I N 0.382 120.876 120.570 -0.126 0.000 2.113 24 I HA -0.289 3.881 4.170 -0.000 0.000 0.238 24 I C 2.458 178.597 176.117 0.037 0.000 1.070 24 I CA 0.977 62.245 61.300 -0.054 0.000 1.332 24 I CB -0.337 37.643 38.000 -0.033 0.000 1.044 24 I HN 0.080 nan 8.210 nan 0.000 0.402 25 I N 0.732 121.369 120.570 0.111 0.000 2.127 25 I HA -0.375 3.794 4.170 -0.000 0.000 0.241 25 I C 2.715 178.918 176.117 0.144 0.000 1.075 25 I CA 1.552 62.991 61.300 0.232 0.000 1.334 25 I CB -0.492 37.688 38.000 0.301 0.000 1.040 25 I HN 0.256 nan 8.210 nan 0.000 0.405 26 K N 0.912 121.361 120.400 0.081 0.000 2.034 26 K HA -0.264 4.056 4.320 -0.000 0.000 0.214 26 K C 2.350 178.920 176.600 -0.051 0.000 1.051 26 K CA 1.643 57.952 56.287 0.036 0.000 0.931 26 K CB -0.088 32.418 32.500 0.010 0.000 0.715 26 K HN 0.139 nan 8.250 nan 0.000 0.446 27 R N -0.119 120.298 120.500 -0.137 0.000 2.119 27 R HA -0.178 4.162 4.340 -0.000 0.000 0.246 27 R C 2.321 178.361 176.300 -0.433 0.000 1.146 27 R CA 1.481 57.405 56.100 -0.293 0.000 0.962 27 R CB -0.965 29.080 30.300 -0.425 0.000 0.863 27 R HN 0.280 nan 8.270 nan 0.000 0.442 28 F N 1.434 121.195 119.950 -0.315 0.000 2.060 28 F HA -0.122 4.405 4.527 -0.000 0.000 0.295 28 F C 2.483 178.125 175.800 -0.264 0.000 1.120 28 F CA 1.274 58.954 58.000 -0.533 0.000 1.205 28 F CB -0.780 37.285 39.000 -1.558 0.000 0.986 28 F HN 0.088 nan 8.300 nan 0.000 0.470 29 E N -0.127 120.123 120.200 0.083 0.000 2.086 29 E HA -0.311 4.039 4.350 -0.000 0.000 0.200 29 E C 1.929 178.553 176.600 0.041 0.000 1.012 29 E CA 1.880 58.393 56.400 0.189 0.000 0.812 29 E CB -0.499 29.328 29.700 0.211 0.000 0.743 29 E HN 0.621 nan 8.360 nan 0.000 0.453 30 Q N 0.363 120.139 119.800 -0.039 0.000 2.451 30 Q HA 0.009 4.348 4.340 -0.000 0.000 0.206 30 Q C 1.715 177.633 176.000 -0.138 0.000 0.947 30 Q CA 0.532 56.292 55.803 -0.072 0.000 0.937 30 Q CB 0.115 28.811 28.738 -0.072 0.000 1.025 30 Q HN -0.084 nan 8.270 nan 0.000 0.511 31 K N 1.784 122.058 120.400 -0.209 0.000 2.044 31 K HA 0.006 4.326 4.320 -0.000 0.000 0.204 31 K C 1.005 177.368 176.600 -0.394 0.000 1.049 31 K CA 1.765 57.860 56.287 -0.319 0.000 0.945 31 K CB -0.203 32.017 32.500 -0.466 0.000 0.724 31 K HN 0.352 nan 8.250 nan 0.000 0.440 32 G N -0.711 107.828 108.800 -0.435 0.000 2.321 32 G HA2 0.009 3.969 3.960 -0.000 0.000 0.219 32 G HA3 0.009 3.969 3.960 -0.000 0.000 0.219 32 G C -0.575 174.117 174.900 -0.347 0.000 1.057 32 G CA -0.597 44.270 45.100 -0.389 0.000 0.849 32 G HN 0.055 nan 8.290 nan 0.000 0.520 33 F N 0.494 120.591 119.950 0.244 0.000 2.450 33 F HA 0.823 5.350 4.527 -0.000 0.000 0.328 33 F C 0.729 176.798 175.800 0.449 0.000 1.068 33 F CA -1.633 56.595 58.000 0.380 0.000 1.007 33 F CB 1.370 40.682 39.000 0.519 0.000 1.251 33 F HN 0.134 nan 8.300 nan 0.000 0.492 34 R N 2.220 123.096 120.500 0.625 0.000 2.534 34 R HA 0.482 4.822 4.340 -0.000 0.000 0.301 34 R C -1.640 174.647 176.300 -0.022 0.000 0.961 34 R CA -0.645 55.616 56.100 0.269 0.000 0.871 34 R CB 1.419 31.724 30.300 0.008 0.000 1.170 34 R HN 0.830 nan 8.270 nan 0.000 0.446 35 L N 5.663 126.683 121.223 -0.338 0.000 2.360 35 L HA 0.114 4.454 4.340 -0.000 0.000 0.276 35 L C 0.259 176.887 176.870 -0.403 0.000 1.121 35 L CA -0.101 54.130 54.840 -1.015 0.000 0.845 35 L CB 1.543 43.067 42.059 -0.891 0.000 1.143 35 L HN 0.697 nan 8.230 nan 0.000 0.452 36 V N 4.756 124.366 119.914 -0.507 0.000 2.627 36 V HA 0.308 4.427 4.120 -0.000 0.000 0.239 36 V C 0.599 176.510 176.094 -0.306 0.000 1.077 36 V CA 0.886 63.010 62.300 -0.292 0.000 1.103 36 V CB 0.454 32.128 31.823 -0.248 0.000 0.802 36 V HN 0.825 nan 8.190 nan 0.000 0.482 37 A N 0.125 122.675 122.820 -0.450 0.000 2.475 37 A HA 0.884 5.204 4.320 -0.000 0.000 0.301 37 A C -1.015 176.341 177.584 -0.381 0.000 1.059 37 A CA -0.393 51.322 52.037 -0.537 0.000 0.710 37 A CB 2.160 20.507 19.000 -1.087 0.000 1.288 37 A HN 0.245 nan 8.150 nan 0.000 0.408 38 M N 1.612 121.110 119.600 -0.170 0.000 2.470 38 M HA 0.650 5.130 4.480 -0.000 0.000 0.285 38 M C -1.481 174.970 176.300 0.252 0.000 1.213 38 M CA -0.382 54.963 55.300 0.075 0.000 0.901 38 M CB 2.070 34.671 32.600 0.001 0.000 1.718 38 M HN 0.843 nan 8.290 nan 0.000 0.469 39 K N 2.845 123.448 120.400 0.339 0.000 2.562 39 K HA 0.444 4.763 4.320 -0.000 0.000 0.267 39 K C -2.470 174.305 176.600 0.292 0.000 0.938 39 K CA -0.627 55.849 56.287 0.316 0.000 0.840 39 K CB 1.902 34.654 32.500 0.421 0.000 1.390 39 K HN 0.611 nan 8.250 nan 0.000 0.428 40 F N 5.744 125.756 119.950 0.103 0.000 2.402 40 F HA 0.558 5.085 4.527 -0.000 0.000 0.355 40 F C -0.869 174.976 175.800 0.075 0.000 1.123 40 F CA -0.294 57.752 58.000 0.077 0.000 1.021 40 F CB 0.950 39.985 39.000 0.058 0.000 1.160 40 F HN 0.633 nan 8.300 nan 0.000 0.451 41 M N 3.968 123.343 119.600 -0.375 0.000 2.949 41 M HA 0.508 4.988 4.480 -0.000 0.000 0.270 41 M C -1.577 174.537 176.300 -0.310 0.000 1.221 41 M CA -1.048 54.067 55.300 -0.308 0.000 0.818 41 M CB 2.055 34.612 32.600 -0.073 0.000 1.635 41 M HN 0.390 nan 8.290 nan 0.000 0.492 42 R N 1.188 121.573 120.500 -0.190 0.000 2.247 42 R HA 0.750 5.089 4.340 -0.000 0.000 0.329 42 R C -0.833 175.471 176.300 0.006 0.000 1.014 42 R CA -0.245 55.806 56.100 -0.082 0.000 0.907 42 R CB 1.147 31.413 30.300 -0.057 0.000 1.146 42 R HN 0.863 nan 8.270 nan 0.000 0.499 43 A N 3.070 125.907 122.820 0.028 0.000 2.488 43 A HA 0.161 4.481 4.320 -0.000 0.000 0.249 43 A C 0.400 177.930 177.584 -0.091 0.000 1.083 43 A CA -0.171 51.819 52.037 -0.078 0.000 0.768 43 A CB 0.290 19.185 19.000 -0.175 0.000 1.017 43 A HN 0.865 nan 8.150 nan 0.000 0.496 44 S N 2.020 117.596 115.700 -0.207 0.000 2.589 44 S HA 0.114 4.584 4.470 -0.000 0.000 0.265 44 S C 0.708 175.071 174.600 -0.395 0.000 1.342 44 S CA 0.333 58.334 58.200 -0.331 0.000 1.005 44 S CB 0.514 63.574 63.200 -0.234 0.000 0.909 44 S HN 0.717 nan 8.310 nan 0.000 0.555 45 E N 0.625 120.520 120.200 -0.508 0.000 2.072 45 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 45 E C 1.417 177.913 176.600 -0.174 0.000 0.985 45 E CA 1.362 57.571 56.400 -0.318 0.000 0.801 45 E CB -0.154 29.394 29.700 -0.253 0.000 0.750 45 E HN 0.653 nan 8.360 nan 0.000 0.452 46 D N 0.970 121.272 120.400 -0.163 0.000 2.158 46 D HA -0.183 4.457 4.640 -0.000 0.000 0.197 46 D C 2.012 178.229 176.300 -0.138 0.000 0.995 46 D CA 0.712 54.645 54.000 -0.112 0.000 0.846 46 D CB -0.100 40.642 40.800 -0.096 0.000 0.941 46 D HN 0.184 nan 8.370 nan 0.000 0.456 47 L N 0.688 121.780 121.223 -0.218 0.000 2.027 47 L HA -0.147 4.193 4.340 -0.000 0.000 0.206 47 L C 2.441 179.143 176.870 -0.279 0.000 1.074 47 L CA 0.890 55.532 54.840 -0.330 0.000 0.745 47 L CB -0.299 41.471 42.059 -0.482 0.000 0.898 47 L HN 0.035 nan 8.230 nan 0.000 0.433 48 L N 0.189 121.292 121.223 -0.201 0.000 1.990 48 L HA -0.305 4.035 4.340 -0.000 0.000 0.213 48 L C 2.746 179.635 176.870 0.031 0.000 1.072 48 L CA 1.880 56.675 54.840 -0.076 0.000 0.755 48 L CB -0.467 41.557 42.059 -0.058 0.000 0.889 48 L HN 0.291 nan 8.230 nan 0.000 0.432 49 K N -0.815 119.610 120.400 0.042 0.000 2.097 49 K HA -0.167 4.153 4.320 -0.000 0.000 0.205 49 K C 2.110 178.823 176.600 0.189 0.000 1.050 49 K CA 0.818 57.235 56.287 0.217 0.000 0.938 49 K CB -0.081 32.566 32.500 0.244 0.000 0.718 49 K HN 0.170 nan 8.250 nan 0.000 0.442 50 E N 0.686 120.915 120.200 0.049 0.000 2.077 50 E HA -0.216 4.133 4.350 -0.000 0.000 0.193 50 E C 1.890 178.516 176.600 0.044 0.000 0.989 50 E CA 1.280 57.681 56.400 0.002 0.000 0.800 50 E CB -0.141 29.495 29.700 -0.107 0.000 0.746 50 E HN 0.465 nan 8.360 nan 0.000 0.452 51 H N -1.440 117.545 119.070 -0.140 0.000 2.253 51 H HA -0.165 4.390 4.556 -0.000 0.000 0.296 51 H C 0.739 176.011 175.328 -0.094 0.000 1.067 51 H CA 1.310 57.233 56.048 -0.209 0.000 1.245 51 H CB 0.016 29.556 29.762 -0.370 0.000 1.364 51 H HN 0.117 nan 8.280 nan 0.000 0.494 52 Y N 0.583 120.872 120.300 -0.018 0.000 2.627 52 Y HA 0.007 4.557 4.550 -0.000 0.000 0.339 52 Y C 1.548 177.568 175.900 0.200 0.000 1.137 52 Y CA -0.341 57.745 58.100 -0.024 0.000 1.361 52 Y CB -0.427 37.972 38.460 -0.101 0.000 1.180 52 Y HN 0.338 nan 8.280 nan 0.000 0.512 53 I N 0.953 121.688 120.570 0.275 0.000 2.087 53 I HA -0.368 3.802 4.170 -0.000 0.000 0.240 53 I C 1.802 177.993 176.117 0.122 0.000 1.054 53 I CA 1.808 63.216 61.300 0.180 0.000 1.311 53 I CB -0.293 37.769 38.000 0.102 0.000 1.024 53 I HN 0.231 nan 8.210 nan 0.000 0.402 54 D N 0.012 120.489 120.400 0.127 0.000 2.354 54 D HA -0.147 4.493 4.640 -0.000 0.000 0.216 54 D C 1.308 177.651 176.300 0.071 0.000 0.970 54 D CA 0.912 54.965 54.000 0.088 0.000 0.905 54 D CB -0.145 40.714 40.800 0.098 0.000 0.903 54 D HN 0.301 nan 8.370 nan 0.000 0.508 55 L N 1.005 122.301 121.223 0.121 0.000 3.062 55 L HA 0.071 4.411 4.340 -0.000 0.000 0.255 55 L C 1.813 178.680 176.870 -0.004 0.000 1.274 55 L CA -0.147 54.729 54.840 0.059 0.000 1.047 55 L CB 0.448 42.598 42.059 0.152 0.000 1.402 55 L HN -0.205 nan 8.230 nan 0.000 0.550 56 K N -0.451 119.870 120.400 -0.133 0.000 2.209 56 K HA -0.147 4.173 4.320 -0.000 0.000 0.204 56 K C 0.852 177.090 176.600 -0.603 0.000 1.048 56 K CA 1.636 57.592 56.287 -0.551 0.000 0.940 56 K CB 0.048 32.248 32.500 -0.502 0.000 0.729 56 K HN 0.238 nan 8.250 nan 0.000 0.451 57 D N 0.431 120.646 120.400 -0.308 0.000 2.162 57 D HA -0.013 4.627 4.640 -0.000 0.000 0.205 57 D C 0.228 176.391 176.300 -0.229 0.000 0.964 57 D CA 0.349 54.211 54.000 -0.230 0.000 0.847 57 D CB -0.071 40.640 40.800 -0.148 0.000 0.988 57 D HN 0.006 nan 8.370 nan 0.000 0.480 58 R N 1.317 121.641 120.500 -0.293 0.000 2.644 58 R HA -0.050 4.290 4.340 -0.000 0.000 0.265 58 R C -1.432 174.634 176.300 -0.390 0.000 0.985 58 R CA -0.513 55.303 56.100 -0.472 0.000 1.097 58 R CB -0.614 28.968 30.300 -1.197 0.000 0.931 58 R HN 0.070 nan 8.270 nan 0.000 0.419 59 P HA -0.156 nan 4.420 nan 0.000 0.216 59 P C 0.758 178.073 177.300 0.025 0.000 1.150 59 P CA 1.475 64.543 63.100 -0.054 0.000 0.837 59 P CB -0.108 31.628 31.700 0.058 0.000 0.786 60 F N -3.405 116.574 119.950 0.048 0.000 2.664 60 F HA 0.168 4.694 4.527 -0.000 0.000 0.296 60 F C 2.038 177.862 175.800 0.040 0.000 1.125 60 F CA -0.507 57.507 58.000 0.025 0.000 1.444 60 F CB -1.606 37.380 39.000 -0.024 0.000 1.114 60 F HN -0.221 nan 8.300 nan 0.000 0.576 61 F N 2.965 122.715 119.950 -0.334 0.000 2.100 61 F HA -0.427 4.100 4.527 -0.000 0.000 0.293 61 F C 2.489 178.284 175.800 -0.009 0.000 1.137 61 F CA 2.328 60.223 58.000 -0.175 0.000 1.252 61 F CB -1.079 37.782 39.000 -0.233 0.000 0.934 61 F HN 0.078 nan 8.300 nan 0.000 0.524 62 A N 0.108 123.085 122.820 0.262 0.000 2.042 62 A HA -0.178 4.142 4.320 -0.000 0.000 0.222 62 A C 2.453 180.038 177.584 0.003 0.000 1.167 62 A CA 2.100 54.210 52.037 0.122 0.000 0.649 62 A CB -1.953 17.166 19.000 0.198 0.000 0.809 62 A HN 0.733 nan 8.150 nan 0.000 0.457 63 G N -0.477 108.346 108.800 0.040 0.000 2.404 63 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.215 63 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.215 63 G C 1.412 176.344 174.900 0.053 0.000 1.174 63 G CA 1.080 46.212 45.100 0.053 0.000 0.780 63 G HN 0.389 nan 8.290 nan 0.000 0.537 64 L N 1.071 122.304 121.223 0.017 0.000 1.932 64 L HA -0.071 4.269 4.340 -0.000 0.000 0.217 64 L C 3.134 180.036 176.870 0.054 0.000 1.077 64 L CA 1.563 56.412 54.840 0.015 0.000 0.765 64 L CB -1.101 40.837 42.059 -0.203 0.000 0.888 64 L HN 0.126 nan 8.230 nan 0.000 0.433 65 V N 0.205 120.019 119.914 -0.167 0.000 2.546 65 V HA -0.309 3.810 4.120 -0.000 0.000 0.254 65 V C 2.624 178.748 176.094 0.048 0.000 1.076 65 V CA 2.065 64.302 62.300 -0.104 0.000 1.087 65 V CB -0.899 30.715 31.823 -0.348 0.000 0.674 65 V HN 0.526 nan 8.190 nan 0.000 0.470 66 K N -0.865 119.583 120.400 0.080 0.000 2.243 66 K HA -0.138 4.182 4.320 -0.000 0.000 0.201 66 K C 2.224 178.939 176.600 0.191 0.000 1.051 66 K CA 0.923 57.291 56.287 0.135 0.000 0.970 66 K CB -0.084 32.477 32.500 0.102 0.000 0.755 66 K HN 0.532 nan 8.250 nan 0.000 0.465 67 Y N 1.274 121.595 120.300 0.035 0.000 2.200 67 Y HA -0.110 4.439 4.550 -0.000 0.000 0.290 67 Y C 1.842 177.780 175.900 0.064 0.000 1.137 67 Y CA 1.333 59.454 58.100 0.035 0.000 1.163 67 Y CB -0.164 38.311 38.460 0.024 0.000 0.988 67 Y HN -0.054 nan 8.280 nan 0.000 0.518 68 M N -0.389 119.145 119.600 -0.110 0.000 2.539 68 M HA -0.163 4.317 4.480 -0.000 0.000 0.261 68 M C 1.134 177.438 176.300 0.006 0.000 1.069 68 M CA 1.553 56.752 55.300 -0.168 0.000 1.081 68 M CB -1.272 31.373 32.600 0.075 0.000 1.412 68 M HN 0.525 nan 8.290 nan 0.000 0.482 69 H N -0.897 118.136 119.070 -0.063 0.000 2.893 69 H HA 0.286 4.842 4.556 -0.000 0.000 0.270 69 H C 1.510 176.815 175.328 -0.037 0.000 1.095 69 H CA 0.250 56.271 56.048 -0.046 0.000 1.186 69 H CB 0.486 30.233 29.762 -0.025 0.000 1.562 69 H HN 0.052 nan 8.280 nan 0.000 0.536 70 S N -1.055 114.572 115.700 -0.121 0.000 2.338 70 S HA 0.097 4.566 4.470 -0.000 0.000 0.218 70 S C 1.264 175.779 174.600 -0.142 0.000 1.032 70 S CA 1.044 59.176 58.200 -0.114 0.000 0.999 70 S CB -0.199 62.996 63.200 -0.009 0.000 0.905 70 S HN 0.586 nan 8.310 nan 0.000 0.439 71 G N 0.676 109.403 108.800 -0.122 0.000 3.042 71 G HA2 0.602 4.562 3.960 -0.000 0.000 0.278 71 G HA3 0.602 4.562 3.960 -0.000 0.000 0.278 71 G C -3.323 171.497 174.900 -0.134 0.000 1.371 71 G CA -1.614 43.421 45.100 -0.108 0.000 1.009 71 G HN 0.012 nan 8.290 nan 0.000 0.523 72 P HA 0.362 nan 4.420 nan 0.000 0.275 72 P C -0.093 177.083 177.300 -0.207 0.000 1.228 72 P CA -0.246 62.650 63.100 -0.341 0.000 0.786 72 P CB 1.450 32.742 31.700 -0.681 0.000 0.927 73 V N 0.054 119.828 119.914 -0.233 0.000 3.126 73 V HA 0.682 4.801 4.120 -0.000 0.000 0.314 73 V C -0.834 175.265 176.094 0.008 0.000 1.138 73 V CA -0.988 61.277 62.300 -0.057 0.000 1.034 73 V CB 2.293 34.126 31.823 0.015 0.000 1.075 73 V HN 0.128 nan 8.190 nan 0.000 0.442 74 V N 2.125 122.082 119.914 0.072 0.000 2.325 74 V HA 0.774 4.894 4.120 -0.000 0.000 0.280 74 V C 0.591 176.683 176.094 -0.003 0.000 1.016 74 V CA 0.124 62.507 62.300 0.139 0.000 0.818 74 V CB 0.819 32.769 31.823 0.211 0.000 1.019 74 V HN 1.372 nan 8.190 nan 0.000 0.434 75 A N 6.172 128.982 122.820 -0.016 0.000 2.322 75 A HA 0.950 5.270 4.320 -0.000 0.000 0.269 75 A C -0.364 177.315 177.584 0.157 0.000 1.094 75 A CA -0.206 51.752 52.037 -0.132 0.000 0.807 75 A CB 0.908 19.852 19.000 -0.093 0.000 1.047 75 A HN 0.804 nan 8.150 nan 0.000 0.487 76 M N 0.910 120.560 119.600 0.082 0.000 2.562 76 M HA 0.374 4.853 4.480 -0.000 0.000 0.281 76 M C -1.651 174.736 176.300 0.145 0.000 1.195 76 M CA -0.298 55.093 55.300 0.151 0.000 0.888 76 M CB 2.577 35.225 32.600 0.079 0.000 1.731 76 M HN 0.386 nan 8.290 nan 0.000 0.493 77 V N 1.280 121.143 119.914 -0.086 0.000 2.495 77 V HA 0.552 4.671 4.120 -0.000 0.000 0.298 77 V C -1.734 174.141 176.094 -0.365 0.000 1.031 77 V CA -0.372 61.881 62.300 -0.078 0.000 0.871 77 V CB 1.745 33.498 31.823 -0.117 0.000 0.988 77 V HN 0.819 nan 8.190 nan 0.000 0.432 78 W N 3.039 124.233 121.300 -0.177 0.000 2.683 78 W HA 0.629 5.288 4.660 -0.000 0.000 0.329 78 W C -0.031 176.364 176.519 -0.207 0.000 1.037 78 W CA -0.358 56.849 57.345 -0.229 0.000 1.232 78 W CB 1.440 30.620 29.460 -0.466 0.000 1.390 78 W HN 0.627 nan 8.180 nan 0.000 0.465 79 E N 2.605 122.843 120.200 0.063 0.000 2.277 79 E HA 0.872 5.222 4.350 -0.000 0.000 0.266 79 E C -0.275 176.433 176.600 0.179 0.000 0.901 79 E CA -0.794 55.625 56.400 0.032 0.000 0.782 79 E CB 2.340 32.037 29.700 -0.005 0.000 1.228 79 E HN 0.595 nan 8.360 nan 0.000 0.424 80 G N 1.334 110.209 108.800 0.125 0.000 2.328 80 G HA2 0.257 4.216 3.960 -0.000 0.000 0.295 80 G HA3 0.257 4.216 3.960 -0.000 0.000 0.295 80 G C -1.621 173.435 174.900 0.260 0.000 1.413 80 G CA -0.740 44.603 45.100 0.406 0.000 0.817 80 G HN 0.512 nan 8.290 nan 0.000 0.546 81 L N 1.611 123.089 121.223 0.424 0.000 2.638 81 L HA 0.316 4.656 4.340 -0.000 0.000 0.273 81 L C 1.135 178.156 176.870 0.252 0.000 1.147 81 L CA 0.831 55.812 54.840 0.236 0.000 0.941 81 L CB -1.131 41.114 42.059 0.311 0.000 1.251 81 L HN 0.718 nan 8.230 nan 0.000 0.479 82 N N 1.635 120.405 118.700 0.116 0.000 2.965 82 N HA -0.240 4.500 4.740 -0.000 0.000 0.232 82 N C 1.256 176.771 175.510 0.008 0.000 0.913 82 N CA 1.084 54.187 53.050 0.088 0.000 0.981 82 N CB -1.368 37.193 38.487 0.123 0.000 1.077 82 N HN 0.595 nan 8.380 nan 0.000 0.589 83 V N -1.010 118.821 119.914 -0.138 0.000 2.256 83 V HA -0.431 3.688 4.120 -0.000 0.000 0.256 83 V C 2.345 178.317 176.094 -0.203 0.000 1.060 83 V CA 2.889 64.915 62.300 -0.457 0.000 1.081 83 V CB -1.655 29.900 31.823 -0.446 0.000 0.709 83 V HN 0.117 nan 8.190 nan 0.000 0.471 84 V N 1.282 121.135 119.914 -0.102 0.000 2.240 84 V HA -0.471 3.649 4.120 -0.000 0.000 0.257 84 V C 2.657 178.751 176.094 -0.001 0.000 1.067 84 V CA 3.654 65.936 62.300 -0.031 0.000 1.067 84 V CB -1.140 30.688 31.823 0.008 0.000 0.683 84 V HN 0.845 nan 8.190 nan 0.000 0.461 85 K N -0.915 119.498 120.400 0.022 0.000 2.167 85 K HA -0.126 4.194 4.320 -0.000 0.000 0.203 85 K C 2.035 178.672 176.600 0.061 0.000 1.052 85 K CA 1.706 58.018 56.287 0.042 0.000 0.956 85 K CB -0.214 32.314 32.500 0.047 0.000 0.735 85 K HN 0.563 nan 8.250 nan 0.000 0.451 86 T N 0.255 114.860 114.554 0.085 0.000 2.857 86 T HA -0.033 4.317 4.350 -0.000 0.000 0.266 86 T C 1.729 176.519 174.700 0.150 0.000 1.048 86 T CA 1.253 63.442 62.100 0.147 0.000 1.139 86 T CB -0.304 68.732 68.868 0.281 0.000 0.874 86 T HN 0.522 nan 8.240 nan 0.000 0.455 87 G N 0.915 109.789 108.800 0.122 0.000 2.586 87 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.215 87 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.215 87 G C 1.675 176.643 174.900 0.113 0.000 1.128 87 G CA 0.144 45.365 45.100 0.202 0.000 0.774 87 G HN 0.373 nan 8.290 nan 0.000 0.543 88 R N -0.721 119.816 120.500 0.063 0.000 2.146 88 R HA 0.131 4.471 4.340 -0.000 0.000 0.206 88 R C 2.534 178.849 176.300 0.026 0.000 1.049 88 R CA 0.353 56.472 56.100 0.033 0.000 1.029 88 R CB -0.222 30.092 30.300 0.023 0.000 0.949 88 R HN 0.291 nan 8.270 nan 0.000 0.471 89 V N 1.838 121.772 119.914 0.034 0.000 2.343 89 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 89 V C 2.419 178.510 176.094 -0.004 0.000 1.051 89 V CA 1.723 64.033 62.300 0.017 0.000 1.036 89 V CB -0.401 31.437 31.823 0.026 0.000 0.654 89 V HN 0.298 nan 8.190 nan 0.000 0.451 90 M N -1.101 118.493 119.600 -0.010 0.000 2.108 90 M HA -0.260 4.220 4.480 -0.000 0.000 0.257 90 M C 2.194 178.451 176.300 -0.072 0.000 1.071 90 M CA 1.913 57.165 55.300 -0.081 0.000 1.093 90 M CB -0.529 31.967 32.600 -0.172 0.000 1.345 90 M HN 0.291 nan 8.290 nan 0.000 0.403 91 L N -0.379 120.830 121.223 -0.022 0.000 2.056 91 L HA 0.021 4.361 4.340 -0.000 0.000 0.207 91 L C 1.389 178.260 176.870 0.003 0.000 1.078 91 L CA 1.974 56.815 54.840 0.001 0.000 0.749 91 L CB -0.979 41.088 42.059 0.013 0.000 0.901 91 L HN 0.528 nan 8.230 nan 0.000 0.433 92 G N -1.139 107.658 108.800 -0.004 0.000 2.615 92 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.218 92 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.218 92 G C -0.307 174.595 174.900 0.003 0.000 1.339 92 G CA -0.271 44.826 45.100 -0.005 0.000 0.884 92 G HN 0.213 nan 8.290 nan 0.000 0.559 93 E N -0.249 119.952 120.200 0.001 0.000 2.413 93 E HA 0.392 4.742 4.350 -0.000 0.000 0.263 93 E C 1.742 178.347 176.600 0.008 0.000 1.015 93 E CA 0.879 57.281 56.400 0.005 0.000 0.916 93 E CB 1.087 30.788 29.700 0.000 0.000 0.947 93 E HN 0.816 nan 8.360 nan 0.000 0.440 94 T N 2.718 117.280 114.554 0.013 0.000 2.721 94 T HA -0.244 4.106 4.350 -0.000 0.000 0.268 94 T C 0.840 175.540 174.700 0.000 0.000 1.038 94 T CA 1.390 63.500 62.100 0.017 0.000 1.145 94 T CB -0.148 68.741 68.868 0.035 0.000 0.858 94 T HN 0.281 nan 8.240 nan 0.000 0.459 95 N N 1.678 120.370 118.700 -0.013 0.000 2.439 95 N HA 0.250 4.989 4.740 -0.000 0.000 0.243 95 N C -2.222 173.278 175.510 -0.016 0.000 1.088 95 N CA -2.352 50.682 53.050 -0.027 0.000 0.940 95 N CB 1.487 39.960 38.487 -0.024 0.000 1.180 95 N HN 0.177 nan 8.380 nan 0.000 0.505 96 P HA -0.105 nan 4.420 nan 0.000 0.229 96 P C 0.271 177.563 177.300 -0.015 0.000 1.147 96 P CA 0.802 63.898 63.100 -0.006 0.000 0.766 96 P CB 0.255 31.956 31.700 0.001 0.000 0.775 97 A N -1.501 121.307 122.820 -0.019 0.000 2.197 97 A HA 0.039 4.358 4.320 -0.000 0.000 0.210 97 A C 1.861 179.433 177.584 -0.019 0.000 1.180 97 A CA 0.526 52.551 52.037 -0.021 0.000 0.846 97 A CB -0.247 18.739 19.000 -0.022 0.000 0.884 97 A HN -0.032 nan 8.150 nan 0.000 0.487 98 D N 0.486 120.876 120.400 -0.016 0.000 2.350 98 D HA 0.032 4.671 4.640 -0.000 0.000 0.213 98 D C 0.334 176.626 176.300 -0.014 0.000 1.031 98 D CA 0.629 54.621 54.000 -0.014 0.000 0.861 98 D CB 0.211 41.005 40.800 -0.010 0.000 0.926 98 D HN 0.413 nan 8.370 nan 0.000 0.520 99 S N 1.606 117.296 115.700 -0.016 0.000 2.400 99 S HA 0.205 4.675 4.470 -0.000 0.000 0.295 99 S C 0.650 175.231 174.600 -0.031 0.000 1.113 99 S CA -0.926 57.263 58.200 -0.019 0.000 1.064 99 S CB 1.242 64.435 63.200 -0.012 0.000 0.990 99 S HN -0.103 nan 8.310 nan 0.000 0.502 100 K N 2.306 122.687 120.400 -0.032 0.000 2.296 100 K HA 0.054 4.374 4.320 -0.000 0.000 0.259 100 K C -2.616 173.947 176.600 -0.063 0.000 1.000 100 K CA -0.778 55.484 56.287 -0.042 0.000 0.844 100 K CB -1.028 31.451 32.500 -0.036 0.000 1.008 100 K HN 0.319 nan 8.250 nan 0.000 0.532 101 P HA 0.179 nan 4.420 nan 0.000 0.283 101 P C 0.502 177.743 177.300 -0.098 0.000 1.271 101 P CA 0.300 63.341 63.100 -0.098 0.000 0.841 101 P CB 1.125 32.769 31.700 -0.093 0.000 1.122 102 G N -0.248 108.473 108.800 -0.132 0.000 2.320 102 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.242 102 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.242 102 G C 0.534 175.366 174.900 -0.113 0.000 1.033 102 G CA 0.656 45.686 45.100 -0.117 0.000 0.620 102 G HN 0.815 nan 8.290 nan 0.000 0.517 103 T N -1.110 113.384 114.554 -0.100 0.000 2.824 103 T HA 0.702 5.052 4.350 -0.000 0.000 0.277 103 T C 1.588 176.262 174.700 -0.044 0.000 0.975 103 T CA 0.074 62.133 62.100 -0.069 0.000 0.966 103 T CB 1.500 70.340 68.868 -0.047 0.000 1.054 103 T HN 0.194 nan 8.240 nan 0.000 0.533 104 I N 0.295 120.881 120.570 0.027 0.000 2.286 104 I HA 0.012 4.182 4.170 -0.000 0.000 0.245 104 I C 3.055 179.307 176.117 0.226 0.000 1.104 104 I CA 0.949 62.367 61.300 0.197 0.000 1.397 104 I CB -0.247 37.846 38.000 0.155 0.000 1.072 104 I HN 0.629 nan 8.210 nan 0.000 0.417 105 R N 0.177 120.739 120.500 0.102 0.000 2.061 105 R HA -0.096 4.243 4.340 -0.000 0.000 0.230 105 R C 2.394 178.700 176.300 0.010 0.000 1.140 105 R CA 1.496 57.640 56.100 0.075 0.000 0.940 105 R CB -1.181 29.144 30.300 0.042 0.000 0.839 105 R HN 0.449 nan 8.270 nan 0.000 0.429 106 G N 1.865 110.647 108.800 -0.031 0.000 2.556 106 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.220 106 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.220 106 G C 0.672 175.485 174.900 -0.145 0.000 1.156 106 G CA 1.711 46.766 45.100 -0.074 0.000 0.766 106 G HN 0.333 nan 8.290 nan 0.000 0.583 107 D N -0.774 119.470 120.400 -0.261 0.000 2.350 107 D HA 0.174 4.814 4.640 -0.000 0.000 0.213 107 D C 0.685 176.650 176.300 -0.557 0.000 1.031 107 D CA 0.209 53.910 54.000 -0.498 0.000 0.861 107 D CB 0.130 40.450 40.800 -0.801 0.000 0.926 107 D HN 0.444 nan 8.370 nan 0.000 0.520 108 F N 0.059 120.000 119.950 -0.014 0.000 2.899 108 F HA 0.198 4.724 4.527 -0.000 0.000 0.337 108 F C 0.403 176.204 175.800 0.002 0.000 1.129 108 F CA -0.878 57.119 58.000 -0.005 0.000 1.128 108 F CB 0.439 39.438 39.000 -0.001 0.000 1.154 108 F HN -0.018 nan 8.300 nan 0.000 0.531 109 C N -0.711 118.662 119.300 0.122 0.000 3.320 109 C HA 0.741 5.201 4.460 -0.000 0.000 0.335 109 C C 0.669 175.682 174.990 0.037 0.000 1.430 109 C CA -0.732 58.341 59.018 0.091 0.000 1.271 109 C CB 1.272 29.076 27.740 0.105 0.000 1.609 109 C HN 0.277 nan 8.230 nan 0.000 0.457 110 I N -2.145 118.439 120.570 0.023 0.000 4.547 110 I HA 0.260 4.430 4.170 -0.000 0.000 0.303 110 I C 0.385 176.493 176.117 -0.015 0.000 1.188 110 I CA 0.178 61.477 61.300 -0.000 0.000 1.320 110 I CB -0.683 37.315 38.000 -0.004 0.000 1.495 110 I HN 0.794 nan 8.210 nan 0.000 0.462 111 Q N 2.542 122.328 119.800 -0.022 0.000 2.271 111 Q HA 0.349 4.689 4.340 -0.000 0.000 0.258 111 Q C 0.942 176.902 176.000 -0.067 0.000 0.936 111 Q CA -0.308 55.465 55.803 -0.049 0.000 0.909 111 Q CB 2.896 31.598 28.738 -0.061 0.000 1.253 111 Q HN 0.250 nan 8.270 nan 0.000 0.440 112 V N 2.526 122.390 119.914 -0.084 0.000 2.876 112 V HA -0.212 3.907 4.120 -0.000 0.000 0.265 112 V C 1.415 177.412 176.094 -0.162 0.000 1.135 112 V CA 1.956 64.191 62.300 -0.109 0.000 1.152 112 V CB -1.002 30.726 31.823 -0.159 0.000 0.727 112 V HN 0.882 nan 8.190 nan 0.000 0.511 113 G N -0.137 108.550 108.800 -0.189 0.000 3.141 113 G HA2 0.143 4.103 3.960 -0.000 0.000 0.218 113 G HA3 0.143 4.103 3.960 -0.000 0.000 0.218 113 G C 0.769 175.456 174.900 -0.355 0.000 1.170 113 G CA -0.331 44.598 45.100 -0.285 0.000 0.769 113 G HN 0.444 nan 8.290 nan 0.000 0.546 114 R N 1.091 121.496 120.500 -0.159 0.000 2.684 114 R HA 0.101 4.441 4.340 -0.000 0.000 0.252 114 R C -0.592 175.744 176.300 0.059 0.000 1.628 114 R CA -0.314 55.757 56.100 -0.050 0.000 1.622 114 R CB 0.178 30.457 30.300 -0.034 0.000 1.418 114 R HN 0.317 nan 8.270 nan 0.000 0.697 115 N N 1.377 120.141 118.700 0.106 0.000 2.401 115 N HA 0.074 4.814 4.740 -0.000 0.000 0.264 115 N C 1.107 176.690 175.510 0.123 0.000 1.238 115 N CA -0.333 52.770 53.050 0.088 0.000 0.889 115 N CB -0.407 38.113 38.487 0.054 0.000 1.196 115 N HN 0.592 nan 8.380 nan 0.000 0.511 116 I N -4.067 116.596 120.570 0.155 0.000 3.899 116 I HA -0.380 3.790 4.170 -0.000 0.000 0.144 116 I C -0.134 176.048 176.117 0.109 0.000 0.379 116 I CA 1.409 62.789 61.300 0.134 0.000 1.237 116 I CB -1.308 36.750 38.000 0.098 0.000 1.087 116 I HN 0.271 nan 8.210 nan 0.000 0.213 117 I N 0.040 120.677 120.570 0.110 0.000 2.828 117 I HA 0.676 4.846 4.170 -0.000 0.000 0.302 117 I C -0.469 175.719 176.117 0.119 0.000 1.101 117 I CA -0.851 60.502 61.300 0.087 0.000 1.031 117 I CB 1.951 39.986 38.000 0.059 0.000 1.231 117 I HN 0.271 nan 8.210 nan 0.000 0.427 118 H N 4.056 123.142 119.070 0.027 0.000 2.690 118 H HA 0.821 5.377 4.556 -0.000 0.000 0.368 118 H C -0.988 174.335 175.328 -0.009 0.000 1.150 118 H CA -0.437 55.655 56.048 0.073 0.000 1.174 118 H CB 2.106 31.945 29.762 0.129 0.000 1.684 118 H HN 0.699 nan 8.280 nan 0.000 0.538 119 G N 1.715 109.805 108.800 -1.185 0.000 2.591 119 G HA2 0.434 4.394 3.960 -0.000 0.000 0.306 119 G HA3 0.434 4.394 3.960 -0.000 0.000 0.306 119 G C -1.169 173.433 174.900 -0.498 0.000 1.334 119 G CA -0.845 43.892 45.100 -0.605 0.000 0.981 119 G HN 0.731 nan 8.290 nan 0.000 0.491 120 S N 0.931 116.677 115.700 0.075 0.000 2.564 120 S HA 0.189 4.659 4.470 -0.000 0.000 0.278 120 S C 0.545 175.212 174.600 0.112 0.000 1.333 120 S CA -0.353 58.002 58.200 0.258 0.000 1.048 120 S CB 1.545 64.918 63.200 0.288 0.000 0.900 120 S HN 0.692 nan 8.310 nan 0.000 0.505 121 D N 0.813 121.302 120.400 0.148 0.000 2.271 121 D HA 0.037 4.677 4.640 -0.000 0.000 0.206 121 D C 0.690 177.042 176.300 0.086 0.000 0.967 121 D CA 0.420 54.482 54.000 0.104 0.000 0.867 121 D CB -0.211 40.663 40.800 0.123 0.000 0.960 121 D HN 0.555 nan 8.370 nan 0.000 0.509 122 S N -0.258 115.502 115.700 0.101 0.000 2.546 122 S HA 0.376 4.846 4.470 -0.000 0.000 0.274 122 S C 0.901 175.549 174.600 0.080 0.000 1.121 122 S CA -0.346 57.902 58.200 0.081 0.000 0.887 122 S CB 2.250 65.495 63.200 0.076 0.000 1.094 122 S HN 0.008 nan 8.310 nan 0.000 0.474 123 V N 0.885 120.834 119.914 0.058 0.000 2.250 123 V HA -0.252 3.868 4.120 -0.000 0.000 0.250 123 V C 2.226 178.351 176.094 0.051 0.000 1.060 123 V CA 2.394 64.722 62.300 0.048 0.000 1.030 123 V CB -1.341 30.502 31.823 0.033 0.000 0.643 123 V HN 1.020 nan 8.190 nan 0.000 0.445 124 E N 0.697 120.927 120.200 0.050 0.000 2.150 124 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 124 E C 2.204 178.840 176.600 0.059 0.000 0.985 124 E CA 1.564 57.993 56.400 0.047 0.000 0.814 124 E CB -0.559 29.167 29.700 0.043 0.000 0.752 124 E HN 0.672 nan 8.360 nan 0.000 0.466 125 S N 1.775 117.523 115.700 0.081 0.000 2.368 125 S HA -0.081 4.389 4.470 -0.000 0.000 0.224 125 S C 2.253 176.914 174.600 0.103 0.000 1.029 125 S CA 0.958 59.222 58.200 0.105 0.000 0.988 125 S CB -0.350 62.940 63.200 0.151 0.000 0.838 125 S HN 0.505 nan 8.310 nan 0.000 0.462 126 A N 2.694 125.580 122.820 0.110 0.000 1.863 126 A HA -0.267 4.052 4.320 -0.000 0.000 0.218 126 A C 2.061 179.688 177.584 0.071 0.000 1.233 126 A CA 1.925 54.033 52.037 0.118 0.000 0.655 126 A CB -0.987 18.066 19.000 0.088 0.000 0.839 126 A HN 0.375 nan 8.150 nan 0.000 0.454 127 E N -0.307 119.924 120.200 0.052 0.000 2.136 127 E HA -0.289 4.060 4.350 -0.000 0.000 0.208 127 E C 1.928 178.535 176.600 0.012 0.000 1.035 127 E CA 1.916 58.334 56.400 0.031 0.000 0.838 127 E CB -0.480 29.236 29.700 0.026 0.000 0.748 127 E HN 0.795 nan 8.360 nan 0.000 0.459 128 K N 0.740 121.147 120.400 0.012 0.000 2.025 128 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 128 K C 2.098 178.665 176.600 -0.056 0.000 1.049 128 K CA 1.503 57.786 56.287 -0.007 0.000 0.933 128 K CB -0.004 32.508 32.500 0.020 0.000 0.714 128 K HN 0.067 nan 8.250 nan 0.000 0.438 129 E N 0.701 120.851 120.200 -0.084 0.000 2.031 129 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 129 E C 2.115 178.532 176.600 -0.304 0.000 0.994 129 E CA 1.436 57.688 56.400 -0.245 0.000 0.800 129 E CB -0.129 29.324 29.700 -0.412 0.000 0.752 129 E HN 0.287 nan 8.360 nan 0.000 0.447 130 I N 1.083 121.514 120.570 -0.231 0.000 2.113 130 I HA -0.378 3.792 4.170 -0.000 0.000 0.242 130 I C 2.439 178.564 176.117 0.014 0.000 1.057 130 I CA 1.479 62.735 61.300 -0.074 0.000 1.314 130 I CB -0.281 37.759 38.000 0.067 0.000 1.022 130 I HN 0.148 nan 8.210 nan 0.000 0.408 131 A N -0.153 122.657 122.820 -0.016 0.000 1.968 131 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 131 A C 2.311 179.856 177.584 -0.066 0.000 1.169 131 A CA 0.824 52.861 52.037 -0.001 0.000 0.638 131 A CB -0.559 18.440 19.000 -0.001 0.000 0.812 131 A HN 0.482 nan 8.150 nan 0.000 0.446 132 L N -1.970 119.178 121.223 -0.127 0.000 2.291 132 L HA -0.104 4.236 4.340 -0.000 0.000 0.214 132 L C 1.879 178.537 176.870 -0.354 0.000 1.120 132 L CA 1.293 55.990 54.840 -0.239 0.000 0.799 132 L CB -0.264 41.642 42.059 -0.255 0.000 0.925 132 L HN 0.661 nan 8.230 nan 0.000 0.446 133 W N -0.747 120.230 121.300 -0.538 0.000 2.704 133 W HA 0.110 4.770 4.660 -0.000 0.000 0.266 133 W C 0.088 176.173 176.519 -0.723 0.000 1.266 133 W CA -0.199 56.727 57.345 -0.698 0.000 1.377 133 W CB 0.171 29.027 29.460 -1.007 0.000 1.082 133 W HN -0.101 nan 8.180 nan 0.000 0.608 134 F N -0.154 119.736 119.950 -0.101 0.000 2.561 134 F HA 0.283 4.810 4.527 -0.000 0.000 0.313 134 F C 0.215 175.926 175.800 -0.149 0.000 1.126 134 F CA -1.696 56.191 58.000 -0.187 0.000 0.918 134 F CB 0.620 39.593 39.000 -0.044 0.000 1.199 134 F HN -0.285 nan 8.300 nan 0.000 0.444 135 H N 3.654 122.849 119.070 0.208 0.000 3.001 135 H HA 0.026 4.582 4.556 -0.000 0.000 0.334 135 H C -1.601 173.790 175.328 0.105 0.000 1.034 135 H CA -1.316 54.801 56.048 0.115 0.000 1.420 135 H CB 0.303 30.114 29.762 0.081 0.000 1.405 135 H HN 0.343 nan 8.280 nan 0.000 0.593 136 P HA -0.235 nan 4.420 nan 0.000 0.221 136 P C -0.031 177.304 177.300 0.059 0.000 1.153 136 P CA 1.715 64.869 63.100 0.090 0.000 0.858 136 P CB 0.205 31.945 31.700 0.067 0.000 0.783 137 E N -0.718 119.533 120.200 0.086 0.000 2.884 137 E HA 0.352 4.701 4.350 -0.000 0.000 0.221 137 E C 0.322 176.954 176.600 0.053 0.000 1.137 137 E CA -0.241 56.188 56.400 0.048 0.000 1.160 137 E CB 0.219 29.942 29.700 0.040 0.000 1.385 137 E HN 0.197 nan 8.360 nan 0.000 0.442 138 E N 0.424 120.631 120.200 0.012 0.000 2.703 138 E HA 0.124 4.474 4.350 -0.000 0.000 0.214 138 E C -0.680 175.811 176.600 -0.181 0.000 0.944 138 E CA -0.027 56.354 56.400 -0.031 0.000 1.299 138 E CB 0.636 30.371 29.700 0.058 0.000 1.189 138 E HN 0.202 nan 8.360 nan 0.000 0.597 139 L N 2.221 123.360 121.223 -0.140 0.000 2.314 139 L HA 0.246 4.585 4.340 -0.000 0.000 0.275 139 L C -0.258 176.557 176.870 -0.091 0.000 1.068 139 L CA -0.442 54.290 54.840 -0.181 0.000 0.894 139 L CB 0.863 42.818 42.059 -0.173 0.000 1.275 139 L HN -0.171 nan 8.230 nan 0.000 0.432 140 V N 2.142 122.016 119.914 -0.067 0.000 2.585 140 V HA 0.103 4.223 4.120 -0.000 0.000 0.296 140 V C 0.465 176.622 176.094 0.104 0.000 1.035 140 V CA -0.238 62.085 62.300 0.040 0.000 1.084 140 V CB 0.610 32.469 31.823 0.061 0.000 0.953 140 V HN 0.662 nan 8.190 nan 0.000 0.483 141 N N 3.511 122.277 118.700 0.110 0.000 2.446 141 N HA 0.658 5.398 4.740 -0.000 0.000 0.265 141 N C -1.048 174.564 175.510 0.171 0.000 0.975 141 N CA -0.489 52.605 53.050 0.072 0.000 0.928 141 N CB 1.189 39.682 38.487 0.009 0.000 1.160 141 N HN 0.737 nan 8.380 nan 0.000 0.495 142 Y N 0.279 120.567 120.300 -0.020 0.000 2.656 142 Y HA 0.618 5.168 4.550 -0.000 0.000 0.334 142 Y C -1.459 174.448 175.900 0.012 0.000 1.179 142 Y CA -1.187 56.909 58.100 -0.006 0.000 1.050 142 Y CB 0.915 39.368 38.460 -0.012 0.000 1.308 142 Y HN -0.031 nan 8.280 nan 0.000 0.456 143 K N 1.323 121.742 120.400 0.032 0.000 2.166 143 K HA 0.591 4.911 4.320 -0.000 0.000 0.245 143 K C -0.922 175.711 176.600 0.055 0.000 0.967 143 K CA -0.670 55.608 56.287 -0.014 0.000 0.863 143 K CB 1.961 34.479 32.500 0.030 0.000 1.107 143 K HN 0.906 nan 8.250 nan 0.000 0.436 144 S N -0.191 115.537 115.700 0.047 0.000 2.525 144 S HA 0.084 4.554 4.470 -0.000 0.000 0.278 144 S C 1.649 176.322 174.600 0.122 0.000 1.234 144 S CA -0.837 57.430 58.200 0.111 0.000 1.058 144 S CB 0.344 63.606 63.200 0.104 0.000 0.983 144 S HN 0.791 nan 8.310 nan 0.000 0.495 145 C N 1.283 120.665 119.300 0.137 0.000 2.403 145 C HA -0.032 4.428 4.460 -0.000 0.000 0.279 145 C C 2.256 177.359 174.990 0.188 0.000 1.269 145 C CA 0.725 59.826 59.018 0.138 0.000 1.774 145 C CB -1.980 25.837 27.740 0.128 0.000 1.993 145 C HN 0.945 nan 8.230 nan 0.000 0.496 146 A N 0.388 123.327 122.820 0.199 0.000 2.267 146 A HA 0.117 4.437 4.320 -0.000 0.000 0.213 146 A C 2.204 179.920 177.584 0.220 0.000 1.192 146 A CA 0.837 53.056 52.037 0.304 0.000 0.851 146 A CB -0.681 18.427 19.000 0.181 0.000 0.881 146 A HN 0.753 nan 8.150 nan 0.000 0.494 147 Q N 1.824 121.705 119.800 0.134 0.000 2.340 147 Q HA -0.283 4.057 4.340 -0.000 0.000 0.215 147 Q C 0.844 176.895 176.000 0.086 0.000 0.998 147 Q CA 2.477 58.345 55.803 0.109 0.000 0.921 147 Q CB -0.721 28.082 28.738 0.109 0.000 0.926 147 Q HN 0.871 nan 8.270 nan 0.000 0.426 148 N N -2.573 116.120 118.700 -0.012 0.000 2.321 148 N HA 0.148 4.888 4.740 -0.000 0.000 0.242 148 N C 0.145 175.410 175.510 -0.410 0.000 1.141 148 N CA -0.320 52.624 53.050 -0.176 0.000 0.864 148 N CB 0.050 38.376 38.487 -0.267 0.000 1.100 148 N HN 0.318 nan 8.380 nan 0.000 0.510 149 W N -0.746 120.547 121.300 -0.012 0.000 2.974 149 W HA 0.476 5.136 4.660 -0.000 0.000 0.250 149 W C 1.357 177.822 176.519 -0.090 0.000 1.074 149 W CA -0.542 56.781 57.345 -0.036 0.000 1.410 149 W CB 0.454 29.896 29.460 -0.031 0.000 0.846 149 W HN -0.000 nan 8.180 nan 0.000 0.680 150 I N -0.971 119.639 120.570 0.066 0.000 2.385 150 I HA -0.073 4.096 4.170 -0.000 0.000 0.244 150 I C -0.042 175.895 176.117 -0.299 0.000 1.089 150 I CA 0.946 62.113 61.300 -0.221 0.000 1.410 150 I CB -0.093 37.605 38.000 -0.505 0.000 1.117 150 I HN -0.274 nan 8.210 nan 0.000 0.429 151 Y N 1.405 121.726 120.300 0.036 0.000 2.387 151 Y HA 0.302 4.851 4.550 -0.000 0.000 0.336 151 Y C 0.435 176.317 175.900 -0.029 0.000 1.067 151 Y CA -1.462 56.644 58.100 0.011 0.000 1.114 151 Y CB 0.628 39.097 38.460 0.014 0.000 1.208 151 Y HN 0.110 nan 8.280 nan 0.000 0.458 152 E N 0.000 120.305 120.200 0.174 0.000 2.725 152 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 152 E CA 0.000 56.437 56.400 0.062 0.000 0.976 152 E CB 0.000 29.732 29.700 0.054 0.000 0.812 152 E HN 0.000 nan 8.360 nan 0.000 0.440