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 1nej_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.099 176.094 0.009 0.000 1.182 1 V CA 0.000 62.298 62.300 -0.004 0.000 1.235 1 V CB 0.000 31.820 31.823 -0.004 0.000 1.184 2 L N 1.958 123.194 121.223 0.022 0.000 2.325 2 L HA 0.822 5.161 4.340 -0.001 0.000 0.278 2 L C 0.651 177.536 176.870 0.025 0.000 1.023 2 L CA 0.416 55.278 54.840 0.036 0.000 0.811 2 L CB 1.606 43.707 42.059 0.070 0.000 1.249 2 L HN 1.033 nan 8.230 nan 0.000 0.431 3 S N 2.948 118.660 115.700 0.021 0.000 2.593 3 S HA 0.286 4.755 4.470 -0.001 0.000 0.269 3 S C -1.693 172.916 174.600 0.015 0.000 1.334 3 S CA -0.829 57.379 58.200 0.013 0.000 1.015 3 S CB 0.838 64.043 63.200 0.008 0.000 0.912 3 S HN 0.487 nan 8.310 nan 0.000 0.541 4 P HA -0.005 nan 4.420 nan 0.000 0.218 4 P C 1.135 178.439 177.300 0.008 0.000 1.148 4 P CA 1.461 64.567 63.100 0.010 0.000 0.822 4 P CB -0.034 31.670 31.700 0.008 0.000 0.784 5 A N -0.379 122.444 122.820 0.005 0.000 2.015 5 A HA -0.184 4.136 4.320 -0.001 0.000 0.219 5 A C 1.833 179.417 177.584 0.001 0.000 1.163 5 A CA 1.770 53.809 52.037 0.002 0.000 0.646 5 A CB -1.115 17.886 19.000 0.001 0.000 0.806 5 A HN 0.091 nan 8.150 nan 0.000 0.448 6 D N -0.148 120.255 120.400 0.006 0.000 2.149 6 D HA -0.065 4.574 4.640 -0.001 0.000 0.201 6 D C 1.811 178.108 176.300 -0.005 0.000 0.972 6 D CA 1.071 55.076 54.000 0.009 0.000 0.835 6 D CB -0.251 40.567 40.800 0.030 0.000 0.966 6 D HN 0.428 nan 8.370 nan 0.000 0.476 7 K N 0.069 120.471 120.400 0.003 0.000 2.209 7 K HA -0.092 4.228 4.320 -0.001 0.000 0.204 7 K C 2.093 178.675 176.600 -0.030 0.000 1.048 7 K CA 1.483 57.765 56.287 -0.009 0.000 0.940 7 K CB 0.005 32.514 32.500 0.015 0.000 0.729 7 K HN 0.273 nan 8.250 nan 0.000 0.451 8 T N -2.165 112.379 114.554 -0.016 0.000 2.939 8 T HA -0.015 4.334 4.350 -0.001 0.000 0.254 8 T C 1.522 176.213 174.700 -0.014 0.000 1.041 8 T CA 0.772 62.865 62.100 -0.011 0.000 1.142 8 T CB -0.279 68.588 68.868 -0.001 0.000 0.874 8 T HN 0.169 nan 8.240 nan 0.000 0.452 9 N N 0.875 119.566 118.700 -0.016 0.000 2.453 9 N HA -0.013 4.726 4.740 -0.001 0.000 0.183 9 N C 1.547 177.046 175.510 -0.018 0.000 1.041 9 N CA 0.679 53.724 53.050 -0.009 0.000 0.900 9 N CB -0.029 38.453 38.487 -0.008 0.000 0.961 9 N HN 0.257 nan 8.380 nan 0.000 0.443 10 V N 1.046 120.913 119.914 -0.079 0.000 2.492 10 V HA -0.079 4.041 4.120 -0.001 0.000 0.241 10 V C 2.007 178.045 176.094 -0.092 0.000 1.041 10 V CA 1.138 63.334 62.300 -0.173 0.000 1.057 10 V CB -0.164 31.360 31.823 -0.499 0.000 0.711 10 V HN 0.132 nan 8.190 nan 0.000 0.468 11 K N 0.678 121.031 120.400 -0.078 0.000 2.103 11 K HA -0.120 4.199 4.320 -0.001 0.000 0.207 11 K C 2.038 178.672 176.600 0.056 0.000 1.048 11 K CA 1.597 57.885 56.287 0.001 0.000 0.930 11 K CB -0.271 32.225 32.500 -0.006 0.000 0.716 11 K HN 0.469 nan 8.250 nan 0.000 0.444 12 A N 0.356 123.201 122.820 0.042 0.000 2.132 12 A HA 0.191 4.510 4.320 -0.001 0.000 0.213 12 A C 2.009 179.639 177.584 0.077 0.000 1.154 12 A CA 0.984 53.051 52.037 0.050 0.000 0.753 12 A CB -0.033 18.988 19.000 0.033 0.000 0.826 12 A HN 0.279 nan 8.150 nan 0.000 0.469 13 A N -1.644 121.242 122.820 0.110 0.000 1.924 13 A HA 0.034 4.353 4.320 -0.001 0.000 0.211 13 A C 1.964 179.686 177.584 0.229 0.000 1.198 13 A CA 0.709 52.843 52.037 0.163 0.000 0.657 13 A CB -0.659 18.448 19.000 0.177 0.000 0.852 13 A HN 0.758 nan 8.150 nan 0.000 0.454 14 W N 0.964 122.265 121.300 0.002 0.000 2.678 14 W HA 0.053 4.712 4.660 -0.001 0.000 0.256 14 W C 1.232 177.753 176.519 0.002 0.000 1.280 14 W CA 0.779 58.129 57.345 0.007 0.000 1.345 14 W CB 0.244 29.673 29.460 -0.051 0.000 1.118 14 W HN 0.377 nan 8.180 nan 0.000 0.629 15 G N 1.020 109.876 108.800 0.094 0.000 3.496 15 G HA2 0.012 3.972 3.960 -0.001 0.000 0.273 15 G HA3 0.012 3.972 3.960 -0.001 0.000 0.273 15 G C 0.649 175.538 174.900 -0.018 0.000 1.279 15 G CA -0.012 45.094 45.100 0.011 0.000 1.041 15 G HN 0.039 nan 8.290 nan 0.000 0.539 16 K N -1.026 119.355 120.400 -0.032 0.000 2.585 16 K HA 0.276 4.595 4.320 -0.001 0.000 0.210 16 K C 1.691 178.273 176.600 -0.030 0.000 1.294 16 K CA -0.026 56.257 56.287 -0.008 0.000 1.025 16 K CB 0.554 33.087 32.500 0.055 0.000 1.076 16 K HN 0.059 nan 8.250 nan 0.000 0.613 17 V N -0.186 119.628 119.914 -0.168 0.000 2.273 17 V HA 0.186 4.305 4.120 -0.001 0.000 0.242 17 V C 1.297 177.151 176.094 -0.400 0.000 1.035 17 V CA 1.766 63.862 62.300 -0.339 0.000 1.013 17 V CB -0.492 30.870 31.823 -0.768 0.000 0.652 17 V HN 0.571 nan 8.190 nan 0.000 0.452 18 G N -0.505 108.057 108.800 -0.397 0.000 2.508 18 G HA2 -0.051 3.908 3.960 -0.001 0.000 0.220 18 G HA3 -0.051 3.908 3.960 -0.001 0.000 0.220 18 G C 0.633 175.297 174.900 -0.394 0.000 1.287 18 G CA -0.072 44.806 45.100 -0.369 0.000 0.916 18 G HN 1.133 nan 8.290 nan 0.000 0.574 19 A N -0.915 121.669 122.820 -0.395 0.000 2.239 19 A HA 0.274 4.594 4.320 -0.001 0.000 0.209 19 A C 1.464 178.895 177.584 -0.256 0.000 1.171 19 A CA 1.688 53.554 52.037 -0.286 0.000 0.768 19 A CB -0.523 18.337 19.000 -0.232 0.000 0.790 19 A HN 0.730 nan 8.150 nan 0.000 0.478 20 H N -0.417 118.419 119.070 -0.389 0.000 2.556 20 H HA 0.287 4.842 4.556 -0.002 0.000 0.273 20 H C 2.055 176.972 175.328 -0.686 0.000 1.030 20 H CA 0.214 55.931 56.048 -0.552 0.000 1.156 20 H CB -0.445 28.794 29.762 -0.871 0.000 1.326 20 H HN 0.546 nan 8.280 nan 0.000 0.609 21 A N 0.356 122.954 122.820 -0.370 0.000 1.883 21 A HA -0.136 4.184 4.320 -0.001 0.000 0.217 21 A C 2.766 180.325 177.584 -0.041 0.000 1.186 21 A CA 1.716 53.589 52.037 -0.274 0.000 0.624 21 A CB -0.988 17.909 19.000 -0.172 0.000 0.822 21 A HN 0.478 nan 8.150 nan 0.000 0.444 22 G N -0.864 107.935 108.800 -0.002 0.000 2.402 22 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.216 22 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.216 22 G C 1.493 176.457 174.900 0.106 0.000 1.162 22 G CA 1.030 46.171 45.100 0.068 0.000 0.777 22 G HN 0.664 nan 8.290 nan 0.000 0.539 23 E N -0.649 119.617 120.200 0.111 0.000 2.051 23 E HA -0.176 4.173 4.350 -0.001 0.000 0.192 23 E C 2.145 178.927 176.600 0.304 0.000 0.991 23 E CA 0.917 57.429 56.400 0.187 0.000 0.799 23 E CB -0.180 29.625 29.700 0.176 0.000 0.748 23 E HN 0.467 nan 8.360 nan 0.000 0.449 24 Y N -0.049 120.273 120.300 0.036 0.000 2.200 24 Y HA 0.026 4.575 4.550 -0.002 0.000 0.290 24 Y C 2.525 178.428 175.900 0.005 0.000 1.137 24 Y CA 1.132 59.226 58.100 -0.010 0.000 1.163 24 Y CB -1.128 37.318 38.460 -0.024 0.000 0.988 24 Y HN 0.160 nan 8.280 nan 0.000 0.518 25 G N -0.785 108.156 108.800 0.234 0.000 2.471 25 G HA2 -0.092 3.867 3.960 -0.001 0.000 0.219 25 G HA3 -0.092 3.867 3.960 -0.001 0.000 0.219 25 G C 1.839 176.799 174.900 0.100 0.000 1.125 25 G CA 0.898 46.096 45.100 0.164 0.000 0.775 25 G HN 0.452 nan 8.290 nan 0.000 0.548 26 A N 0.386 123.274 122.820 0.114 0.000 1.935 26 A HA 0.148 4.467 4.320 -0.001 0.000 0.214 26 A C 2.071 179.694 177.584 0.065 0.000 1.178 26 A CA 1.629 53.730 52.037 0.106 0.000 0.640 26 A CB -0.277 18.796 19.000 0.121 0.000 0.825 26 A HN 0.393 nan 8.150 nan 0.000 0.447 27 E N 0.084 120.309 120.200 0.041 0.000 2.047 27 E HA -0.130 4.219 4.350 -0.001 0.000 0.191 27 E C 2.204 178.751 176.600 -0.087 0.000 0.987 27 E CA 0.951 57.328 56.400 -0.038 0.000 0.799 27 E CB -0.213 29.421 29.700 -0.110 0.000 0.752 27 E HN 0.516 nan 8.360 nan 0.000 0.449 28 A N 1.471 124.244 122.820 -0.078 0.000 1.883 28 A HA -0.193 4.126 4.320 -0.001 0.000 0.217 28 A C 2.204 179.698 177.584 -0.149 0.000 1.186 28 A CA 1.169 53.144 52.037 -0.103 0.000 0.624 28 A CB -0.644 18.329 19.000 -0.044 0.000 0.822 28 A HN 0.294 nan 8.150 nan 0.000 0.444 29 L N -0.796 120.345 121.223 -0.137 0.000 2.093 29 L HA -0.147 4.192 4.340 -0.001 0.000 0.208 29 L C 2.573 179.279 176.870 -0.273 0.000 1.085 29 L CA 2.034 56.700 54.840 -0.288 0.000 0.755 29 L CB -1.047 40.977 42.059 -0.059 0.000 0.904 29 L HN 0.626 nan 8.230 nan 0.000 0.435 30 E N 0.218 120.409 120.200 -0.016 0.000 2.107 30 E HA -0.187 4.162 4.350 -0.001 0.000 0.191 30 E C 2.259 178.837 176.600 -0.036 0.000 0.982 30 E CA 0.654 57.101 56.400 0.078 0.000 0.809 30 E CB 0.195 29.906 29.700 0.018 0.000 0.756 30 E HN 0.372 nan 8.360 nan 0.000 0.459 31 R N -0.031 120.398 120.500 -0.118 0.000 2.115 31 R HA -0.084 4.255 4.340 -0.001 0.000 0.230 31 R C 2.414 178.605 176.300 -0.182 0.000 1.111 31 R CA 1.345 57.352 56.100 -0.155 0.000 0.976 31 R CB -0.187 30.012 30.300 -0.169 0.000 0.870 31 R HN 0.296 nan 8.270 nan 0.000 0.445 32 M N -0.192 119.294 119.600 -0.189 0.000 2.160 32 M HA -0.087 4.393 4.480 -0.001 0.000 0.264 32 M C 1.238 177.482 176.300 -0.093 0.000 1.073 32 M CA 1.656 56.890 55.300 -0.111 0.000 1.142 32 M CB 0.064 32.515 32.600 -0.248 0.000 1.358 32 M HN 0.001 nan 8.290 nan 0.000 0.422 33 F N 0.467 120.425 119.950 0.013 0.000 2.171 33 F HA -0.204 4.322 4.527 -0.001 0.000 0.300 33 F C 2.202 177.980 175.800 -0.036 0.000 1.090 33 F CA 0.956 58.962 58.000 0.011 0.000 1.293 33 F CB -0.921 38.068 39.000 -0.018 0.000 1.013 33 F HN 0.152 nan 8.300 nan 0.000 0.486 34 L N -0.961 120.308 121.223 0.077 0.000 2.049 34 L HA -0.109 4.230 4.340 -0.001 0.000 0.203 34 L C 2.392 179.169 176.870 -0.155 0.000 1.074 34 L CA 1.520 56.339 54.840 -0.035 0.000 0.749 34 L CB -1.317 40.695 42.059 -0.078 0.000 0.907 34 L HN 0.090 nan 8.230 nan 0.000 0.439 35 S N -0.716 114.766 115.700 -0.363 0.000 2.371 35 S HA -0.021 4.448 4.470 -0.001 0.000 0.224 35 S C 0.419 174.537 174.600 -0.804 0.000 1.029 35 S CA 0.748 58.510 58.200 -0.731 0.000 0.978 35 S CB -0.100 62.358 63.200 -1.236 0.000 0.833 35 S HN 0.293 nan 8.310 nan 0.000 0.466 36 F N 1.364 121.344 119.950 0.050 0.000 2.564 36 F HA 0.372 4.899 4.527 -0.001 0.000 0.368 36 F C -2.098 173.766 175.800 0.106 0.000 1.127 36 F CA -2.206 55.833 58.000 0.064 0.000 1.170 36 F CB 1.194 40.224 39.000 0.050 0.000 1.397 36 F HN -0.050 nan 8.300 nan 0.000 0.493 37 P HA -0.136 nan 4.420 nan 0.000 0.231 37 P C 1.291 178.723 177.300 0.219 0.000 1.158 37 P CA 1.213 64.428 63.100 0.192 0.000 0.763 37 P CB -0.167 31.602 31.700 0.115 0.000 0.805 38 T N -3.027 111.664 114.554 0.227 0.000 2.995 38 T HA -0.092 4.258 4.350 -0.001 0.000 0.269 38 T C 1.743 176.611 174.700 0.280 0.000 1.091 38 T CA 1.695 63.916 62.100 0.202 0.000 1.128 38 T CB -1.647 67.322 68.868 0.167 0.000 0.891 38 T HN 0.222 nan 8.240 nan 0.000 0.492 39 T N 0.006 114.780 114.554 0.367 0.000 3.051 39 T HA 0.102 4.451 4.350 -0.001 0.000 0.269 39 T C 1.748 176.870 174.700 0.705 0.000 1.127 39 T CA 0.486 62.881 62.100 0.492 0.000 1.107 39 T CB -0.376 68.684 68.868 0.320 0.000 0.898 39 T HN 0.410 nan 8.240 nan 0.000 0.517 40 K N 1.347 122.081 120.400 0.557 0.000 2.155 40 K HA -0.051 4.269 4.320 -0.001 0.000 0.203 40 K C 2.663 179.449 176.600 0.310 0.000 1.052 40 K CA 1.597 58.132 56.287 0.413 0.000 0.948 40 K CB -0.446 32.172 32.500 0.197 0.000 0.728 40 K HN 0.618 nan 8.250 nan 0.000 0.448 41 T N -1.696 112.979 114.554 0.202 0.000 3.077 41 T HA -0.146 4.203 4.350 -0.001 0.000 0.269 41 T C 1.407 176.055 174.700 -0.088 0.000 1.146 41 T CA 0.894 63.012 62.100 0.029 0.000 1.091 41 T CB -0.273 68.555 68.868 -0.067 0.000 0.892 41 T HN 0.155 nan 8.240 nan 0.000 0.533 42 Y N 0.113 120.441 120.300 0.048 0.000 2.500 42 Y HA 0.410 4.959 4.550 -0.001 0.000 0.270 42 Y C 0.274 175.888 175.900 -0.477 0.000 1.134 42 Y CA -0.656 57.304 58.100 -0.233 0.000 1.293 42 Y CB 0.360 38.602 38.460 -0.363 0.000 1.063 42 Y HN 0.268 nan 8.280 nan 0.000 0.534 43 F N 1.009 121.033 119.950 0.124 0.000 2.531 43 F HA 0.348 4.875 4.527 -0.001 0.000 0.333 43 F C -1.900 173.938 175.800 0.064 0.000 1.292 43 F CA -2.204 55.775 58.000 -0.034 0.000 1.184 43 F CB 0.886 39.612 39.000 -0.458 0.000 1.426 43 F HN -0.132 nan 8.300 nan 0.000 0.559 44 P HA -0.130 nan 4.420 nan 0.000 0.227 44 P C 1.007 178.471 177.300 0.275 0.000 1.161 44 P CA 1.218 64.450 63.100 0.219 0.000 0.788 44 P CB -0.030 31.750 31.700 0.133 0.000 0.822 45 H N -2.205 116.984 119.070 0.198 0.000 2.555 45 H HA 0.259 4.815 4.556 -0.001 0.000 0.283 45 H C -0.546 174.996 175.328 0.358 0.000 1.037 45 H CA -0.707 55.478 56.048 0.228 0.000 1.169 45 H CB -0.994 28.896 29.762 0.214 0.000 1.375 45 H HN 0.006 nan 8.280 nan 0.000 0.582 46 F N 1.327 121.151 119.950 -0.209 0.000 2.508 46 F HA 0.219 4.746 4.527 -0.001 0.000 0.325 46 F C -0.007 175.686 175.800 -0.179 0.000 1.090 46 F CA -1.713 56.128 58.000 -0.265 0.000 0.945 46 F CB 1.859 40.661 39.000 -0.332 0.000 1.156 46 F HN -0.015 nan 8.300 nan 0.000 0.463 47 D N 3.777 124.107 120.400 -0.117 0.000 2.402 47 D HA 0.217 4.856 4.640 -0.001 0.000 0.235 47 D C -0.538 175.701 176.300 -0.102 0.000 1.226 47 D CA 0.243 54.179 54.000 -0.105 0.000 0.918 47 D CB 0.021 40.743 40.800 -0.131 0.000 1.043 47 D HN 0.398 nan 8.370 nan 0.000 0.506 48 L N 3.127 124.283 121.223 -0.113 0.000 2.598 48 L HA 0.308 4.648 4.340 -0.001 0.000 0.241 48 L C 0.168 176.972 176.870 -0.110 0.000 1.244 48 L CA -0.357 54.358 54.840 -0.208 0.000 1.198 48 L CB 0.026 41.848 42.059 -0.394 0.000 1.448 48 L HN 0.209 nan 8.230 nan 0.000 0.406 49 S N -1.554 114.117 115.700 -0.049 0.000 2.759 49 S HA 0.456 4.925 4.470 -0.001 0.000 0.310 49 S C -0.734 173.915 174.600 0.082 0.000 1.123 49 S CA -0.623 57.584 58.200 0.011 0.000 0.959 49 S CB 1.556 64.759 63.200 0.005 0.000 1.172 49 S HN 0.406 nan 8.310 nan 0.000 0.539 50 H N 0.048 119.111 119.070 -0.013 0.000 2.683 50 H HA 0.443 4.998 4.556 -0.001 0.000 0.339 50 H C 1.277 176.603 175.328 -0.004 0.000 1.081 50 H CA 1.034 57.083 56.048 0.000 0.000 1.432 50 H CB 0.277 30.039 29.762 0.000 0.000 1.462 50 H HN 0.845 nan 8.280 nan 0.000 0.557 51 G N 3.055 112.053 108.800 0.330 0.000 2.284 51 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.261 51 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.261 51 G C 0.634 175.558 174.900 0.039 0.000 0.997 51 G CA 0.741 45.874 45.100 0.056 0.000 0.621 51 G HN 0.968 nan 8.290 nan 0.000 0.534 52 S N 1.004 116.728 115.700 0.040 0.000 3.225 52 S HA 0.265 4.735 4.470 -0.001 0.000 0.378 52 S C 1.830 176.421 174.600 -0.015 0.000 1.190 52 S CA 0.899 59.094 58.200 -0.009 0.000 1.104 52 S CB 0.215 63.398 63.200 -0.028 0.000 0.795 52 S HN 1.835 nan 8.310 nan 0.000 0.517 53 A N 4.220 127.018 122.820 -0.037 0.000 2.248 53 A HA -0.067 4.253 4.320 -0.001 0.000 0.210 53 A C 2.016 179.562 177.584 -0.063 0.000 1.174 53 A CA 1.375 53.393 52.037 -0.032 0.000 0.750 53 A CB -0.339 18.641 19.000 -0.034 0.000 0.780 53 A HN 0.944 nan 8.150 nan 0.000 0.478 54 Q N -0.879 118.838 119.800 -0.138 0.000 2.107 54 Q HA -0.027 4.312 4.340 -0.001 0.000 0.195 54 Q C 1.860 177.769 176.000 -0.151 0.000 0.964 54 Q CA 1.280 56.907 55.803 -0.294 0.000 0.833 54 Q CB -0.005 28.381 28.738 -0.586 0.000 0.910 54 Q HN 0.369 nan 8.270 nan 0.000 0.465 55 V N 1.237 121.132 119.914 -0.032 0.000 2.427 55 V HA -0.214 3.905 4.120 -0.001 0.000 0.248 55 V C 1.850 178.058 176.094 0.190 0.000 1.051 55 V CA 1.706 64.117 62.300 0.186 0.000 1.048 55 V CB -0.264 31.656 31.823 0.162 0.000 0.666 55 V HN 0.204 nan 8.190 nan 0.000 0.456 56 K N 0.722 121.190 120.400 0.112 0.000 2.365 56 K HA 0.031 4.350 4.320 -0.001 0.000 0.199 56 K C 1.873 178.538 176.600 0.109 0.000 1.045 56 K CA 0.957 57.309 56.287 0.107 0.000 0.962 56 K CB -0.697 31.848 32.500 0.076 0.000 0.759 56 K HN 0.489 nan 8.250 nan 0.000 0.469 57 G N -1.354 107.510 108.800 0.106 0.000 2.744 57 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.211 57 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.211 57 G C 1.287 176.317 174.900 0.217 0.000 1.146 57 G CA 0.106 45.274 45.100 0.113 0.000 0.787 57 G HN 0.283 nan 8.290 nan 0.000 0.534 58 H N 1.077 120.239 119.070 0.152 0.000 2.329 58 H HA 0.075 4.630 4.556 -0.001 0.000 0.306 58 H C 2.704 178.146 175.328 0.189 0.000 1.062 58 H CA 1.401 57.594 56.048 0.241 0.000 1.364 58 H CB -0.580 29.412 29.762 0.384 0.000 1.409 58 H HN 0.164 nan 8.280 nan 0.000 0.519 59 G N 0.301 109.214 108.800 0.188 0.000 2.537 59 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.220 59 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.220 59 G C 1.734 176.697 174.900 0.105 0.000 1.111 59 G CA 1.252 46.412 45.100 0.100 0.000 0.748 59 G HN 0.348 nan 8.290 nan 0.000 0.564 60 K N 0.891 121.362 120.400 0.118 0.000 2.029 60 K HA 0.105 4.424 4.320 -0.001 0.000 0.205 60 K C 2.437 179.106 176.600 0.115 0.000 1.042 60 K CA 1.142 57.494 56.287 0.108 0.000 0.949 60 K CB -0.328 32.233 32.500 0.101 0.000 0.740 60 K HN 0.219 nan 8.250 nan 0.000 0.442 61 K N 0.124 120.600 120.400 0.125 0.000 2.103 61 K HA -0.090 4.230 4.320 -0.001 0.000 0.207 61 K C 2.006 178.663 176.600 0.096 0.000 1.048 61 K CA 1.480 57.844 56.287 0.129 0.000 0.930 61 K CB -0.272 32.339 32.500 0.185 0.000 0.716 61 K HN -0.048 nan 8.250 nan 0.000 0.444 62 V N 1.531 121.457 119.914 0.020 0.000 2.307 62 V HA -0.215 3.905 4.120 -0.001 0.000 0.245 62 V C 2.309 178.468 176.094 0.109 0.000 1.045 62 V CA 2.098 64.394 62.300 -0.006 0.000 1.024 62 V CB -0.600 31.140 31.823 -0.139 0.000 0.651 62 V HN 0.385 nan 8.190 nan 0.000 0.449 63 A N -0.781 122.144 122.820 0.176 0.000 2.168 63 A HA -0.130 4.189 4.320 -0.001 0.000 0.215 63 A C 1.708 179.520 177.584 0.381 0.000 1.152 63 A CA 1.493 53.742 52.037 0.353 0.000 0.716 63 A CB -0.356 18.838 19.000 0.323 0.000 0.794 63 A HN 0.545 nan 8.150 nan 0.000 0.465 64 D N -0.916 119.624 120.400 0.233 0.000 2.366 64 D HA 0.253 4.893 4.640 -0.001 0.000 0.205 64 D C 1.963 178.374 176.300 0.186 0.000 1.022 64 D CA 0.928 55.054 54.000 0.210 0.000 0.868 64 D CB 0.098 40.987 40.800 0.148 0.000 0.953 64 D HN 0.357 nan 8.370 nan 0.000 0.514 65 A N 0.286 123.200 122.820 0.157 0.000 1.970 65 A HA 0.027 4.346 4.320 -0.001 0.000 0.216 65 A C 2.046 179.691 177.584 0.101 0.000 1.170 65 A CA 0.518 52.629 52.037 0.122 0.000 0.645 65 A CB -0.475 18.594 19.000 0.116 0.000 0.816 65 A HN 0.183 nan 8.150 nan 0.000 0.447 66 L N -0.418 120.871 121.223 0.110 0.000 2.376 66 L HA -0.084 4.255 4.340 -0.001 0.000 0.219 66 L C 2.361 179.261 176.870 0.050 0.000 1.133 66 L CA 1.295 56.149 54.840 0.023 0.000 0.816 66 L CB -0.416 41.578 42.059 -0.109 0.000 0.933 66 L HN 0.334 nan 8.230 nan 0.000 0.449 67 T N -0.590 114.111 114.554 0.245 0.000 2.896 67 T HA -0.092 4.257 4.350 -0.001 0.000 0.263 67 T C 1.497 176.327 174.700 0.216 0.000 1.050 67 T CA 1.482 63.789 62.100 0.345 0.000 1.140 67 T CB -0.299 68.818 68.868 0.415 0.000 0.877 67 T HN 0.559 nan 8.240 nan 0.000 0.457 68 N N 1.546 120.348 118.700 0.169 0.000 2.457 68 N HA 0.161 4.900 4.740 -0.001 0.000 0.180 68 N C 1.793 177.302 175.510 -0.002 0.000 1.050 68 N CA 0.720 53.861 53.050 0.152 0.000 0.906 68 N CB -0.141 38.444 38.487 0.163 0.000 0.968 68 N HN 0.300 nan 8.380 nan 0.000 0.445 69 A N 0.372 123.214 122.820 0.038 0.000 2.016 69 A HA 0.119 4.439 4.320 -0.001 0.000 0.217 69 A C 2.110 179.839 177.584 0.241 0.000 1.162 69 A CA 0.700 52.767 52.037 0.049 0.000 0.662 69 A CB -0.357 18.665 19.000 0.036 0.000 0.812 69 A HN 0.199 nan 8.150 nan 0.000 0.450 70 V N -0.464 119.564 119.914 0.189 0.000 2.788 70 V HA -0.053 4.067 4.120 -0.001 0.000 0.251 70 V C 2.798 178.940 176.094 0.081 0.000 1.068 70 V CA 1.249 63.553 62.300 0.006 0.000 1.090 70 V CB -0.867 30.851 31.823 -0.174 0.000 0.710 70 V HN 0.574 nan 8.190 nan 0.000 0.467 71 A N 1.132 124.053 122.820 0.168 0.000 1.821 71 A HA -0.131 4.188 4.320 -0.001 0.000 0.215 71 A C 1.334 179.092 177.584 0.290 0.000 1.216 71 A CA 1.575 53.760 52.037 0.246 0.000 0.615 71 A CB -0.676 18.547 19.000 0.372 0.000 0.862 71 A HN 0.738 nan 8.150 nan 0.000 0.450 72 H N 0.258 119.366 119.070 0.062 0.000 2.702 72 H HA 0.456 5.011 4.556 -0.001 0.000 0.252 72 H C 0.826 176.192 175.328 0.064 0.000 1.493 72 H CA -0.276 55.802 56.048 0.050 0.000 1.273 72 H CB -0.849 28.934 29.762 0.035 0.000 1.537 72 H HN 0.158 nan 8.280 nan 0.000 0.547 73 V N 0.857 120.848 119.914 0.129 0.000 2.379 73 V HA -0.171 3.949 4.120 -0.001 0.000 0.245 73 V C 0.816 176.949 176.094 0.064 0.000 1.044 73 V CA 1.453 63.823 62.300 0.117 0.000 1.036 73 V CB -0.592 31.323 31.823 0.155 0.000 0.664 73 V HN 0.520 nan 8.190 nan 0.000 0.453 74 D N -0.057 120.383 120.400 0.066 0.000 2.663 74 D HA 0.219 4.858 4.640 -0.001 0.000 0.243 74 D C 0.336 176.653 176.300 0.029 0.000 1.218 74 D CA 0.557 54.580 54.000 0.037 0.000 0.846 74 D CB 0.064 40.886 40.800 0.036 0.000 1.014 74 D HN 0.601 nan 8.370 nan 0.000 0.476 75 D N -1.164 119.248 120.400 0.020 0.000 2.742 75 D HA 0.088 4.727 4.640 -0.001 0.000 0.302 75 D C 1.338 177.604 176.300 -0.056 0.000 1.588 75 D CA -0.161 53.844 54.000 0.008 0.000 0.873 75 D CB 0.035 40.897 40.800 0.103 0.000 1.418 75 D HN -0.043 nan 8.370 nan 0.000 0.420 76 M N 0.311 119.864 119.600 -0.078 0.000 2.108 76 M HA -0.086 4.394 4.480 -0.001 0.000 0.257 76 M C -0.963 175.267 176.300 -0.117 0.000 1.071 76 M CA 1.980 57.216 55.300 -0.107 0.000 1.093 76 M CB -0.933 31.609 32.600 -0.097 0.000 1.345 76 M HN 0.082 nan 8.290 nan 0.000 0.403 77 P HA -0.086 nan 4.420 nan 0.000 0.219 77 P C 0.780 177.891 177.300 -0.316 0.000 1.150 77 P CA 1.228 64.073 63.100 -0.425 0.000 0.814 77 P CB -0.166 31.117 31.700 -0.694 0.000 0.787 78 N N -0.727 117.864 118.700 -0.180 0.000 2.207 78 N HA -0.083 4.656 4.740 -0.001 0.000 0.182 78 N C 1.664 177.170 175.510 -0.006 0.000 1.020 78 N CA 0.857 53.862 53.050 -0.074 0.000 0.858 78 N CB -0.236 38.229 38.487 -0.038 0.000 0.991 78 N HN -0.068 nan 8.380 nan 0.000 0.427 79 A N 0.661 123.463 122.820 -0.031 0.000 1.968 79 A HA 0.044 4.363 4.320 -0.001 0.000 0.217 79 A C 1.584 179.161 177.584 -0.013 0.000 1.169 79 A CA 0.743 52.750 52.037 -0.051 0.000 0.638 79 A CB -0.260 18.544 19.000 -0.326 0.000 0.812 79 A HN 0.326 nan 8.150 nan 0.000 0.446 80 L N -0.294 120.938 121.223 0.015 0.000 2.791 80 L HA 0.146 4.485 4.340 -0.001 0.000 0.239 80 L C 1.676 178.642 176.870 0.161 0.000 1.203 80 L CA -0.087 54.800 54.840 0.078 0.000 1.002 80 L CB 0.050 42.146 42.059 0.061 0.000 1.295 80 L HN 0.175 nan 8.230 nan 0.000 0.504 81 S N 1.154 116.954 115.700 0.167 0.000 2.383 81 S HA -0.188 4.281 4.470 -0.001 0.000 0.229 81 S C 2.237 176.905 174.600 0.113 0.000 1.030 81 S CA 1.594 59.923 58.200 0.214 0.000 1.002 81 S CB 0.047 63.346 63.200 0.166 0.000 0.829 81 S HN 0.600 nan 8.310 nan 0.000 0.467 82 A N 0.962 123.833 122.820 0.084 0.000 1.970 82 A HA 0.157 4.476 4.320 -0.001 0.000 0.216 82 A C 2.021 179.632 177.584 0.047 0.000 1.170 82 A CA 0.753 52.822 52.037 0.052 0.000 0.645 82 A CB -0.462 18.571 19.000 0.055 0.000 0.816 82 A HN 0.453 nan 8.150 nan 0.000 0.447 83 L N -1.078 120.201 121.223 0.093 0.000 2.156 83 L HA -0.060 4.279 4.340 -0.001 0.000 0.208 83 L C 2.756 179.751 176.870 0.209 0.000 1.095 83 L CA 1.280 56.215 54.840 0.159 0.000 0.770 83 L CB -0.301 41.905 42.059 0.245 0.000 0.914 83 L HN 0.432 nan 8.230 nan 0.000 0.439 84 S N -0.743 115.021 115.700 0.107 0.000 2.414 84 S HA -0.186 4.284 4.470 -0.001 0.000 0.227 84 S C 1.754 176.323 174.600 -0.052 0.000 1.022 84 S CA 0.879 59.068 58.200 -0.020 0.000 0.958 84 S CB -0.156 62.905 63.200 -0.232 0.000 0.797 84 S HN 0.393 nan 8.310 nan 0.000 0.493 85 D N 0.641 121.019 120.400 -0.036 0.000 2.178 85 D HA -0.060 4.579 4.640 -0.001 0.000 0.202 85 D C 1.876 178.177 176.300 0.001 0.000 0.974 85 D CA 0.678 54.656 54.000 -0.037 0.000 0.841 85 D CB 0.025 40.797 40.800 -0.047 0.000 0.953 85 D HN 0.370 nan 8.370 nan 0.000 0.478 86 L N -0.183 121.008 121.223 -0.053 0.000 2.056 86 L HA -0.120 4.219 4.340 -0.001 0.000 0.202 86 L C 2.363 179.159 176.870 -0.123 0.000 1.086 86 L CA 1.081 55.836 54.840 -0.142 0.000 0.758 86 L CB -0.411 41.453 42.059 -0.325 0.000 0.912 86 L HN 0.078 nan 8.230 nan 0.000 0.446 87 H N -0.640 118.466 119.070 0.059 0.000 2.293 87 H HA -0.111 4.445 4.556 -0.001 0.000 0.300 87 H C 2.093 177.441 175.328 0.034 0.000 1.082 87 H CA 1.633 57.728 56.048 0.079 0.000 1.308 87 H CB -0.117 29.747 29.762 0.170 0.000 1.375 87 H HN 0.472 nan 8.280 nan 0.000 0.495 88 A N -0.032 122.846 122.820 0.097 0.000 1.855 88 A HA -0.131 4.188 4.320 -0.001 0.000 0.213 88 A C 1.964 179.560 177.584 0.020 0.000 1.195 88 A CA 1.562 53.602 52.037 0.005 0.000 0.610 88 A CB -0.617 18.325 19.000 -0.098 0.000 0.837 88 A HN 0.421 nan 8.150 nan 0.000 0.444 89 H N -0.826 118.207 119.070 -0.063 0.000 2.307 89 H HA 0.064 4.619 4.556 -0.001 0.000 0.303 89 H C 2.029 177.339 175.328 -0.030 0.000 1.073 89 H CA 2.062 58.079 56.048 -0.051 0.000 1.338 89 H CB 0.143 29.870 29.762 -0.059 0.000 1.389 89 H HN 0.332 nan 8.280 nan 0.000 0.503 90 K N -0.355 120.092 120.400 0.079 0.000 2.063 90 K HA 0.119 4.439 4.320 -0.001 0.000 0.204 90 K C 2.222 178.826 176.600 0.007 0.000 1.039 90 K CA 0.666 56.968 56.287 0.024 0.000 0.957 90 K CB -0.215 32.295 32.500 0.018 0.000 0.764 90 K HN 0.114 nan 8.250 nan 0.000 0.447 91 L N 0.433 121.671 121.223 0.024 0.000 2.056 91 L HA -0.035 4.304 4.340 -0.001 0.000 0.207 91 L C 0.028 176.971 176.870 0.122 0.000 1.078 91 L CA 0.711 55.593 54.840 0.069 0.000 0.749 91 L CB -0.243 41.873 42.059 0.095 0.000 0.901 91 L HN 0.271 nan 8.230 nan 0.000 0.433 92 R N -0.596 119.967 120.500 0.105 0.000 3.201 92 R HA -0.113 4.226 4.340 -0.001 0.000 0.254 92 R C -0.849 175.574 176.300 0.204 0.000 0.978 92 R CA -0.204 55.954 56.100 0.097 0.000 0.661 92 R CB -2.288 28.033 30.300 0.034 0.000 1.170 92 R HN 0.071 nan 8.270 nan 0.000 0.430 93 V N 0.906 120.959 119.914 0.231 0.000 2.508 93 V HA 0.052 4.171 4.120 -0.001 0.000 0.281 93 V C 1.055 177.275 176.094 0.209 0.000 1.041 93 V CA -0.354 62.088 62.300 0.237 0.000 1.016 93 V CB 1.281 33.129 31.823 0.041 0.000 0.984 93 V HN 0.197 nan 8.190 nan 0.000 0.478 94 D N 6.658 127.215 120.400 0.262 0.000 2.401 94 D HA 0.099 4.738 4.640 -0.001 0.000 0.254 94 D C -1.622 174.773 176.300 0.158 0.000 1.192 94 D CA -1.631 52.471 54.000 0.170 0.000 0.885 94 D CB 1.909 42.816 40.800 0.179 0.000 1.147 94 D HN 0.272 nan 8.370 nan 0.000 0.478 95 P HA -0.131 nan 4.420 nan 0.000 0.229 95 P C 1.341 178.696 177.300 0.092 0.000 1.150 95 P CA 0.261 63.410 63.100 0.082 0.000 0.765 95 P CB 0.339 32.013 31.700 -0.043 0.000 0.783 96 V N -0.361 119.586 119.914 0.055 0.000 2.548 96 V HA -0.160 3.960 4.120 -0.001 0.000 0.249 96 V C 1.794 177.868 176.094 -0.033 0.000 1.055 96 V CA 1.797 64.095 62.300 -0.002 0.000 1.065 96 V CB -0.797 31.017 31.823 -0.014 0.000 0.681 96 V HN 0.098 nan 8.190 nan 0.000 0.462 97 N N -0.053 118.647 118.700 0.001 0.000 2.188 97 N HA -0.101 4.639 4.740 -0.001 0.000 0.184 97 N C 1.630 177.032 175.510 -0.179 0.000 1.018 97 N CA 1.632 54.623 53.050 -0.098 0.000 0.858 97 N CB -0.434 37.965 38.487 -0.147 0.000 0.989 97 N HN 0.543 nan 8.380 nan 0.000 0.426 98 F N 1.702 121.557 119.950 -0.158 0.000 2.293 98 F HA -0.005 4.522 4.527 -0.001 0.000 0.300 98 F C 2.221 177.944 175.800 -0.128 0.000 1.086 98 F CA 0.962 58.866 58.000 -0.160 0.000 1.375 98 F CB 0.119 39.017 39.000 -0.170 0.000 1.045 98 F HN -0.041 nan 8.300 nan 0.000 0.516 99 K N -0.037 120.386 120.400 0.038 0.000 2.116 99 K HA -0.054 4.266 4.320 -0.001 0.000 0.203 99 K C 1.964 178.516 176.600 -0.079 0.000 1.052 99 K CA 0.938 57.211 56.287 -0.022 0.000 0.952 99 K CB -0.215 32.249 32.500 -0.060 0.000 0.729 99 K HN 0.283 nan 8.250 nan 0.000 0.446 100 L N 0.538 121.651 121.223 -0.183 0.000 2.056 100 L HA -0.169 4.171 4.340 -0.001 0.000 0.207 100 L C 2.362 179.197 176.870 -0.059 0.000 1.078 100 L CA 0.558 55.217 54.840 -0.302 0.000 0.749 100 L CB -0.385 41.374 42.059 -0.500 0.000 0.901 100 L HN 0.139 nan 8.230 nan 0.000 0.433 101 L N -0.616 120.543 121.223 -0.107 0.000 2.056 101 L HA -0.112 4.227 4.340 -0.001 0.000 0.207 101 L C 2.588 179.432 176.870 -0.043 0.000 1.078 101 L CA 1.634 56.408 54.840 -0.109 0.000 0.749 101 L CB -0.508 41.411 42.059 -0.233 0.000 0.901 101 L HN 0.063 nan 8.230 nan 0.000 0.433 102 S N -1.301 114.392 115.700 -0.011 0.000 2.400 102 S HA -0.269 4.200 4.470 -0.001 0.000 0.232 102 S C 1.934 176.595 174.600 0.101 0.000 1.025 102 S CA 1.473 59.699 58.200 0.043 0.000 0.993 102 S CB -0.587 62.647 63.200 0.057 0.000 0.808 102 S HN 0.734 nan 8.310 nan 0.000 0.478 103 H N 0.441 119.521 119.070 0.016 0.000 2.363 103 H HA 0.038 4.593 4.556 -0.001 0.000 0.301 103 H C 2.046 177.403 175.328 0.048 0.000 1.074 103 H CA 1.429 57.508 56.048 0.053 0.000 1.354 103 H CB -0.767 29.023 29.762 0.047 0.000 1.397 103 H HN 0.357 nan 8.280 nan 0.000 0.516 104 C N 0.429 119.664 119.300 -0.108 0.000 2.432 104 C HA -0.010 4.449 4.460 -0.001 0.000 0.280 104 C C 2.777 177.662 174.990 -0.175 0.000 1.353 104 C CA 0.305 59.208 59.018 -0.192 0.000 1.766 104 C CB -0.983 26.718 27.740 -0.064 0.000 1.924 104 C HN 0.555 nan 8.230 nan 0.000 0.509 105 L N 0.502 121.675 121.223 -0.084 0.000 2.201 105 L HA 0.007 4.346 4.340 -0.001 0.000 0.212 105 L C 2.145 178.987 176.870 -0.046 0.000 1.105 105 L CA 1.744 56.569 54.840 -0.025 0.000 0.775 105 L CB -0.952 41.133 42.059 0.042 0.000 0.913 105 L HN 0.398 nan 8.230 nan 0.000 0.440 106 L N -2.076 119.102 121.223 -0.076 0.000 2.209 106 L HA -0.072 4.267 4.340 -0.001 0.000 0.207 106 L C 2.359 178.983 176.870 -0.410 0.000 1.094 106 L CA 0.174 54.947 54.840 -0.112 0.000 0.790 106 L CB -0.201 41.901 42.059 0.072 0.000 0.932 106 L HN -0.018 nan 8.230 nan 0.000 0.447 107 V N -0.511 119.170 119.914 -0.389 0.000 2.427 107 V HA -0.230 3.889 4.120 -0.001 0.000 0.248 107 V C 2.515 178.335 176.094 -0.457 0.000 1.051 107 V CA 2.090 64.134 62.300 -0.428 0.000 1.048 107 V CB -0.551 31.032 31.823 -0.401 0.000 0.666 107 V HN 0.438 nan 8.190 nan 0.000 0.456 108 T N 0.616 114.909 114.554 -0.434 0.000 2.614 108 T HA -0.145 4.204 4.350 -0.001 0.000 0.263 108 T C 1.895 176.186 174.700 -0.680 0.000 1.055 108 T CA 1.635 63.393 62.100 -0.569 0.000 1.162 108 T CB -0.373 68.237 68.868 -0.431 0.000 0.863 108 T HN 0.280 nan 8.240 nan 0.000 0.414 109 L N 0.673 121.608 121.223 -0.481 0.000 2.187 109 L HA -0.106 4.233 4.340 -0.001 0.000 0.213 109 L C 2.785 179.353 176.870 -0.502 0.000 1.100 109 L CA 0.981 55.603 54.840 -0.364 0.000 0.765 109 L CB -0.516 41.511 42.059 -0.053 0.000 0.904 109 L HN 0.269 nan 8.230 nan 0.000 0.437 110 A N -0.621 121.698 122.820 -0.834 0.000 2.021 110 A HA 0.127 4.446 4.320 -0.001 0.000 0.216 110 A C 2.444 179.775 177.584 -0.422 0.000 1.163 110 A CA 1.081 52.563 52.037 -0.925 0.000 0.676 110 A CB -0.280 17.978 19.000 -1.237 0.000 0.818 110 A HN 0.345 nan 8.150 nan 0.000 0.453 111 A N -0.981 121.608 122.820 -0.384 0.000 1.930 111 A HA -0.030 4.290 4.320 -0.001 0.000 0.215 111 A C 1.906 179.477 177.584 -0.022 0.000 1.176 111 A CA 1.341 53.259 52.037 -0.199 0.000 0.632 111 A CB -0.663 18.193 19.000 -0.240 0.000 0.819 111 A HN 0.715 nan 8.150 nan 0.000 0.445 112 H N -1.280 117.587 119.070 -0.340 0.000 2.486 112 H HA 0.289 4.845 4.556 -0.001 0.000 0.287 112 H C -0.088 175.157 175.328 -0.139 0.000 1.010 112 H CA 0.284 56.148 56.048 -0.306 0.000 1.324 112 H CB 0.259 29.627 29.762 -0.657 0.000 1.446 112 H HN 0.289 nan 8.280 nan 0.000 0.537 113 L N 1.271 122.498 121.223 0.007 0.000 2.784 113 L HA 0.274 4.613 4.340 -0.001 0.000 0.241 113 L C -2.218 174.697 176.870 0.075 0.000 1.352 113 L CA -1.409 53.477 54.840 0.077 0.000 0.911 113 L CB 1.111 43.256 42.059 0.143 0.000 1.227 113 L HN -0.078 nan 8.230 nan 0.000 0.501 114 P HA -0.187 nan 4.420 nan 0.000 0.220 114 P C 1.547 178.920 177.300 0.122 0.000 1.144 114 P CA 1.254 64.399 63.100 0.075 0.000 0.800 114 P CB 0.426 32.149 31.700 0.037 0.000 0.772 115 A N -0.463 122.418 122.820 0.101 0.000 1.975 115 A HA -0.079 4.240 4.320 -0.001 0.000 0.215 115 A C 2.039 179.689 177.584 0.110 0.000 1.170 115 A CA 1.018 53.110 52.037 0.092 0.000 0.656 115 A CB -0.617 18.424 19.000 0.067 0.000 0.821 115 A HN 0.022 nan 8.150 nan 0.000 0.449 116 E N -1.463 118.821 120.200 0.139 0.000 2.489 116 E HA 0.065 4.414 4.350 -0.001 0.000 0.193 116 E C -0.799 175.925 176.600 0.207 0.000 1.057 116 E CA 0.015 56.504 56.400 0.148 0.000 0.866 116 E CB 0.053 29.845 29.700 0.153 0.000 0.916 116 E HN 0.510 nan 8.360 nan 0.000 0.500 117 F N 2.362 122.333 119.950 0.035 0.000 2.344 117 F HA 0.098 4.625 4.527 -0.001 0.000 0.344 117 F C 0.280 176.106 175.800 0.044 0.000 1.140 117 F CA -0.589 57.426 58.000 0.025 0.000 1.256 117 F CB 0.108 39.100 39.000 -0.015 0.000 1.573 117 F HN -0.279 nan 8.300 nan 0.000 0.547 118 T N 1.155 115.666 114.554 -0.072 0.000 2.922 118 T HA 0.319 4.669 4.350 -0.001 0.000 0.285 118 T C -1.804 172.803 174.700 -0.155 0.000 1.005 118 T CA -1.969 60.095 62.100 -0.060 0.000 1.061 118 T CB 1.559 70.412 68.868 -0.025 0.000 1.007 118 T HN 0.105 nan 8.240 nan 0.000 0.502 119 P HA -0.047 nan 4.420 nan 0.000 0.220 119 P C 1.375 178.620 177.300 -0.091 0.000 1.144 119 P CA 1.109 64.165 63.100 -0.073 0.000 0.800 119 P CB -0.146 31.535 31.700 -0.033 0.000 0.772 120 A N -1.162 121.613 122.820 -0.075 0.000 1.935 120 A HA -0.052 4.267 4.320 -0.001 0.000 0.214 120 A C 2.150 179.695 177.584 -0.066 0.000 1.178 120 A CA 1.161 53.163 52.037 -0.059 0.000 0.640 120 A CB -1.207 17.771 19.000 -0.036 0.000 0.825 120 A HN 0.029 nan 8.150 nan 0.000 0.447 121 V N -0.462 119.391 119.914 -0.101 0.000 2.719 121 V HA -0.146 3.974 4.120 -0.001 0.000 0.252 121 V C 2.426 178.428 176.094 -0.153 0.000 1.065 121 V CA 1.778 64.019 62.300 -0.099 0.000 1.086 121 V CB -0.891 30.891 31.823 -0.068 0.000 0.700 121 V HN 0.755 nan 8.190 nan 0.000 0.467 122 H N 1.710 120.485 119.070 -0.491 0.000 2.319 122 H HA -0.146 4.409 4.556 -0.001 0.000 0.299 122 H C 2.244 177.467 175.328 -0.176 0.000 1.092 122 H CA 2.079 57.781 56.048 -0.577 0.000 1.302 122 H CB -0.352 29.003 29.762 -0.678 0.000 1.373 122 H HN 0.339 nan 8.280 nan 0.000 0.497 123 A N -0.055 122.767 122.820 0.003 0.000 1.883 123 A HA -0.166 4.153 4.320 -0.001 0.000 0.217 123 A C 2.807 180.409 177.584 0.031 0.000 1.186 123 A CA 2.108 54.133 52.037 -0.019 0.000 0.624 123 A CB -0.797 18.168 19.000 -0.058 0.000 0.822 123 A HN 0.531 nan 8.150 nan 0.000 0.444 124 S N -0.097 115.618 115.700 0.025 0.000 2.355 124 S HA -0.069 4.401 4.470 -0.001 0.000 0.222 124 S C 1.845 176.506 174.600 0.102 0.000 1.031 124 S CA 1.431 59.658 58.200 0.046 0.000 0.993 124 S CB -0.480 62.729 63.200 0.015 0.000 0.859 124 S HN 0.475 nan 8.310 nan 0.000 0.453 125 L N 1.286 122.574 121.223 0.109 0.000 2.083 125 L HA -0.143 4.196 4.340 -0.001 0.000 0.209 125 L C 2.424 179.428 176.870 0.223 0.000 1.083 125 L CA 1.342 56.288 54.840 0.178 0.000 0.752 125 L CB -0.494 41.678 42.059 0.189 0.000 0.899 125 L HN 0.238 nan 8.230 nan 0.000 0.433 126 D N 0.131 120.651 120.400 0.200 0.000 2.117 126 D HA -0.176 4.463 4.640 -0.001 0.000 0.198 126 D C 2.156 178.522 176.300 0.110 0.000 0.982 126 D CA 1.289 55.394 54.000 0.174 0.000 0.828 126 D CB 0.169 41.081 40.800 0.186 0.000 0.967 126 D HN 0.110 nan 8.370 nan 0.000 0.464 127 K N -0.858 119.603 120.400 0.102 0.000 2.057 127 K HA -0.121 4.198 4.320 -0.001 0.000 0.207 127 K C 2.084 178.732 176.600 0.080 0.000 1.049 127 K CA 0.837 57.166 56.287 0.069 0.000 0.931 127 K CB -0.323 32.215 32.500 0.063 0.000 0.714 127 K HN 0.188 nan 8.250 nan 0.000 0.440 128 F N 1.768 121.707 119.950 -0.019 0.000 2.134 128 F HA -0.147 4.379 4.527 -0.001 0.000 0.299 128 F C 1.742 177.509 175.800 -0.056 0.000 1.097 128 F CA 1.274 59.246 58.000 -0.045 0.000 1.264 128 F CB -0.176 38.787 39.000 -0.062 0.000 1.001 128 F HN -0.120 nan 8.300 nan 0.000 0.479 129 L N -0.141 121.022 121.223 -0.100 0.000 2.093 129 L HA -0.132 4.208 4.340 -0.001 0.000 0.208 129 L C 2.802 179.578 176.870 -0.158 0.000 1.085 129 L CA 1.063 55.797 54.840 -0.177 0.000 0.755 129 L CB -1.104 40.957 42.059 0.004 0.000 0.904 129 L HN 0.239 nan 8.230 nan 0.000 0.435 130 A N -0.633 122.136 122.820 -0.085 0.000 1.908 130 A HA -0.220 4.099 4.320 -0.001 0.000 0.218 130 A C 2.503 180.005 177.584 -0.137 0.000 1.181 130 A CA 2.266 54.256 52.037 -0.079 0.000 0.627 130 A CB -0.668 18.308 19.000 -0.040 0.000 0.818 130 A HN 0.382 nan 8.150 nan 0.000 0.445 131 S N -0.629 114.968 115.700 -0.172 0.000 2.368 131 S HA -0.103 4.366 4.470 -0.001 0.000 0.224 131 S C 1.878 176.320 174.600 -0.264 0.000 1.029 131 S CA 1.295 59.379 58.200 -0.193 0.000 0.988 131 S CB -0.403 62.696 63.200 -0.170 0.000 0.838 131 S HN 0.334 nan 8.310 nan 0.000 0.462 132 V N 1.813 121.486 119.914 -0.401 0.000 2.343 132 V HA -0.158 3.962 4.120 -0.001 0.000 0.247 132 V C 2.401 178.335 176.094 -0.266 0.000 1.051 132 V CA 1.863 63.937 62.300 -0.377 0.000 1.036 132 V CB -0.887 30.637 31.823 -0.498 0.000 0.654 132 V HN 0.435 nan 8.190 nan 0.000 0.451 133 S N -0.208 115.345 115.700 -0.246 0.000 2.370 133 S HA -0.226 4.243 4.470 -0.001 0.000 0.226 133 S C 2.061 176.371 174.600 -0.482 0.000 1.033 133 S CA 2.038 60.014 58.200 -0.373 0.000 1.011 133 S CB -0.510 62.583 63.200 -0.178 0.000 0.852 133 S HN 0.695 nan 8.310 nan 0.000 0.457 134 T N 2.114 116.499 114.554 -0.281 0.000 2.746 134 T HA -0.054 4.296 4.350 -0.001 0.000 0.267 134 T C 1.942 176.544 174.700 -0.163 0.000 1.039 134 T CA 1.288 63.264 62.100 -0.206 0.000 1.142 134 T CB -0.430 68.362 68.868 -0.126 0.000 0.866 134 T HN 0.211 nan 8.240 nan 0.000 0.444 135 V N 1.426 121.270 119.914 -0.118 0.000 2.427 135 V HA -0.025 4.095 4.120 -0.001 0.000 0.248 135 V C 2.344 178.409 176.094 -0.048 0.000 1.051 135 V CA 1.274 63.602 62.300 0.047 0.000 1.048 135 V CB -0.591 31.256 31.823 0.040 0.000 0.666 135 V HN 0.457 nan 8.190 nan 0.000 0.456 136 L N 0.439 121.524 121.223 -0.229 0.000 2.418 136 L HA -0.028 4.311 4.340 -0.001 0.000 0.218 136 L C 2.394 179.013 176.870 -0.419 0.000 1.125 136 L CA 1.584 56.255 54.840 -0.283 0.000 0.835 136 L CB -0.717 41.152 42.059 -0.316 0.000 0.953 136 L HN 0.550 nan 8.230 nan 0.000 0.454 137 T N -4.249 109.983 114.554 -0.538 0.000 3.060 137 T HA 0.071 4.420 4.350 -0.001 0.000 0.249 137 T C 0.863 175.410 174.700 -0.254 0.000 1.079 137 T CA -0.051 61.786 62.100 -0.437 0.000 1.013 137 T CB -0.038 68.529 68.868 -0.501 0.000 0.975 137 T HN 0.231 nan 8.240 nan 0.000 0.518 138 S N 0.927 116.476 115.700 -0.252 0.000 2.525 138 S HA 0.539 5.008 4.470 -0.001 0.000 0.290 138 S C -0.681 173.700 174.600 -0.364 0.000 1.152 138 S CA -1.067 57.005 58.200 -0.212 0.000 1.072 138 S CB 1.513 64.656 63.200 -0.093 0.000 1.027 138 S HN 0.261 nan 8.310 nan 0.000 0.500 139 K N 2.422 122.687 120.400 -0.225 0.000 2.266 139 K HA 0.208 4.527 4.320 -0.001 0.000 0.274 139 K C -1.016 175.509 176.600 -0.124 0.000 1.090 139 K CA -0.402 55.762 56.287 -0.205 0.000 0.925 139 K CB 0.224 32.717 32.500 -0.012 0.000 1.225 139 K HN 0.840 nan 8.250 nan 0.000 0.458 140 Y N 0.694 120.995 120.300 0.002 0.000 2.751 140 Y HA 0.305 4.854 4.550 -0.001 0.000 0.289 140 Y C 0.308 176.199 175.900 -0.015 0.000 1.110 140 Y CA -1.440 56.654 58.100 -0.010 0.000 1.251 140 Y CB -0.323 38.124 38.460 -0.022 0.000 1.178 140 Y HN 0.163 nan 8.280 nan 0.000 0.540 141 R N 0.000 120.578 120.500 0.130 0.000 2.786 141 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 141 R CA 0.000 56.143 56.100 0.071 0.000 0.921 141 R CB 0.000 30.294 30.300 -0.011 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535