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 1yen_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 SVSTVLTS 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 0.000 176.105 176.094 0.019 0.000 1.182 1 V CA 0.000 62.305 62.300 0.009 0.000 1.235 1 V CB 0.000 31.826 31.823 0.005 0.000 1.184 2 L N 2.709 123.949 121.223 0.029 0.000 2.319 2 L HA 0.529 4.868 4.340 -0.002 0.000 0.280 2 L C 0.796 177.680 176.870 0.023 0.000 1.099 2 L CA 0.151 55.014 54.840 0.038 0.000 0.828 2 L CB 1.633 43.730 42.059 0.062 0.000 1.150 2 L HN 1.005 nan 8.230 nan 0.000 0.442 3 S N 3.278 118.988 115.700 0.017 0.000 2.672 3 S HA 0.405 4.874 4.470 -0.002 0.000 0.276 3 S C -1.964 172.639 174.600 0.005 0.000 1.207 3 S CA -1.289 56.917 58.200 0.009 0.000 1.002 3 S CB 1.597 64.800 63.200 0.005 0.000 0.998 3 S HN 0.368 nan 8.310 nan 0.000 0.542 4 P HA -0.000 nan 4.420 nan 0.000 0.216 4 P C 1.468 178.765 177.300 -0.005 0.000 1.150 4 P CA 1.812 64.911 63.100 -0.002 0.000 0.837 4 P CB -0.194 31.506 31.700 -0.001 0.000 0.786 5 A N -0.316 122.502 122.820 -0.003 0.000 1.897 5 A HA -0.186 4.133 4.320 -0.002 0.000 0.215 5 A C 2.018 179.598 177.584 -0.006 0.000 1.181 5 A CA 1.808 53.842 52.037 -0.005 0.000 0.620 5 A CB -1.407 17.590 19.000 -0.005 0.000 0.821 5 A HN 0.057 nan 8.150 nan 0.000 0.443 6 D N 0.042 120.442 120.400 -0.001 0.000 2.106 6 D HA -0.167 4.472 4.640 -0.002 0.000 0.191 6 D C 1.915 178.207 176.300 -0.014 0.000 0.997 6 D CA 1.573 55.575 54.000 0.003 0.000 0.834 6 D CB -0.267 40.544 40.800 0.020 0.000 0.956 6 D HN 0.473 nan 8.370 nan 0.000 0.448 7 K N -0.150 120.238 120.400 -0.019 0.000 2.020 7 K HA -0.123 4.196 4.320 -0.002 0.000 0.212 7 K C 2.227 178.792 176.600 -0.059 0.000 1.050 7 K CA 1.610 57.867 56.287 -0.050 0.000 0.929 7 K CB -0.369 32.112 32.500 -0.032 0.000 0.714 7 K HN 0.049 nan 8.250 nan 0.000 0.443 8 T N 0.977 115.512 114.554 -0.032 0.000 2.737 8 T HA -0.166 4.183 4.350 -0.002 0.000 0.269 8 T C 1.435 176.122 174.700 -0.022 0.000 1.040 8 T CA 1.822 63.908 62.100 -0.024 0.000 1.142 8 T CB -0.355 68.506 68.868 -0.013 0.000 0.861 8 T HN 0.354 nan 8.240 nan 0.000 0.456 9 N N -0.063 118.626 118.700 -0.019 0.000 2.300 9 N HA -0.001 4.737 4.740 -0.002 0.000 0.179 9 N C 1.829 177.336 175.510 -0.004 0.000 1.016 9 N CA 0.406 53.454 53.050 -0.004 0.000 0.876 9 N CB -0.041 38.446 38.487 -0.000 0.000 0.979 9 N HN 0.107 nan 8.380 nan 0.000 0.432 10 V N 1.922 121.803 119.914 -0.056 0.000 2.287 10 V HA -0.248 3.871 4.120 -0.002 0.000 0.248 10 V C 2.051 178.100 176.094 -0.075 0.000 1.053 10 V CA 1.647 63.871 62.300 -0.128 0.000 1.027 10 V CB -0.331 31.247 31.823 -0.409 0.000 0.646 10 V HN 0.298 nan 8.190 nan 0.000 0.447 11 K N 0.082 120.437 120.400 -0.076 0.000 2.148 11 K HA -0.062 4.257 4.320 -0.002 0.000 0.204 11 K C 2.158 178.787 176.600 0.048 0.000 1.050 11 K CA 1.414 57.688 56.287 -0.021 0.000 0.942 11 K CB -0.305 32.170 32.500 -0.041 0.000 0.724 11 K HN 0.484 nan 8.250 nan 0.000 0.446 12 A N 1.151 123.994 122.820 0.038 0.000 2.067 12 A HA 0.095 4.414 4.320 -0.002 0.000 0.217 12 A C 2.219 179.845 177.584 0.070 0.000 1.156 12 A CA 1.258 53.322 52.037 0.046 0.000 0.683 12 A CB -0.220 18.798 19.000 0.030 0.000 0.808 12 A HN 0.285 nan 8.150 nan 0.000 0.455 13 A N -1.503 121.378 122.820 0.101 0.000 1.878 13 A HA -0.048 4.271 4.320 -0.002 0.000 0.213 13 A C 2.061 179.731 177.584 0.142 0.000 1.192 13 A CA 0.940 53.055 52.037 0.130 0.000 0.619 13 A CB -0.760 18.346 19.000 0.177 0.000 0.837 13 A HN 0.754 nan 8.150 nan 0.000 0.446 14 W N 0.968 122.274 121.300 0.010 0.000 2.425 14 W HA -0.086 4.574 4.660 -0.001 0.000 0.277 14 W C 2.038 178.562 176.519 0.007 0.000 1.231 14 W CA 1.186 58.539 57.345 0.014 0.000 1.248 14 W CB -0.225 29.218 29.460 -0.028 0.000 1.117 14 W HN 0.420 nan 8.180 nan 0.000 0.568 15 G N 0.699 109.584 108.800 0.142 0.000 2.422 15 G HA2 -0.263 3.695 3.960 -0.002 0.000 0.218 15 G HA3 -0.263 3.695 3.960 -0.002 0.000 0.218 15 G C 1.646 176.547 174.900 0.001 0.000 1.146 15 G CA 0.698 45.838 45.100 0.066 0.000 0.769 15 G HN 0.045 nan 8.290 nan 0.000 0.547 16 K N 0.257 120.652 120.400 -0.008 0.000 2.116 16 K HA 0.075 4.394 4.320 -0.002 0.000 0.203 16 K C 2.664 179.214 176.600 -0.085 0.000 1.052 16 K CA 0.486 56.760 56.287 -0.021 0.000 0.952 16 K CB -0.728 31.777 32.500 0.008 0.000 0.729 16 K HN 0.248 nan 8.250 nan 0.000 0.446 17 V N 0.748 120.540 119.914 -0.203 0.000 2.278 17 V HA -0.276 3.843 4.120 -0.002 0.000 0.251 17 V C 1.843 177.752 176.094 -0.308 0.000 1.062 17 V CA 2.150 64.224 62.300 -0.376 0.000 1.038 17 V CB -1.223 30.064 31.823 -0.893 0.000 0.646 17 V HN 0.653 nan 8.190 nan 0.000 0.447 18 G N -0.336 108.311 108.800 -0.255 0.000 2.543 18 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.286 18 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.286 18 G C 0.901 175.688 174.900 -0.188 0.000 1.153 18 G CA 0.485 45.502 45.100 -0.139 0.000 0.968 18 G HN 1.320 nan 8.290 nan 0.000 0.544 19 A N -0.780 121.887 122.820 -0.254 0.000 2.238 19 A HA 0.379 4.697 4.320 -0.002 0.000 0.210 19 A C 1.461 178.761 177.584 -0.473 0.000 1.179 19 A CA 1.375 53.206 52.037 -0.343 0.000 0.827 19 A CB -0.245 18.526 19.000 -0.383 0.000 0.856 19 A HN 0.704 nan 8.150 nan 0.000 0.488 20 H N -0.676 118.126 119.070 -0.445 0.000 2.524 20 H HA 0.318 4.873 4.556 -0.002 0.000 0.280 20 H C 2.014 176.843 175.328 -0.832 0.000 1.018 20 H CA 0.537 56.175 56.048 -0.683 0.000 1.165 20 H CB 0.089 29.232 29.762 -1.032 0.000 1.411 20 H HN 0.548 nan 8.280 nan 0.000 0.569 21 A N 1.020 123.585 122.820 -0.425 0.000 1.877 21 A HA -0.106 4.213 4.320 -0.002 0.000 0.216 21 A C 2.738 180.285 177.584 -0.062 0.000 1.186 21 A CA 1.570 53.458 52.037 -0.250 0.000 0.620 21 A CB -1.063 17.904 19.000 -0.055 0.000 0.822 21 A HN 0.453 nan 8.150 nan 0.000 0.443 22 G N -0.660 108.112 108.800 -0.048 0.000 2.440 22 G HA2 -0.240 3.718 3.960 -0.002 0.000 0.218 22 G HA3 -0.240 3.718 3.960 -0.002 0.000 0.218 22 G C 1.437 176.343 174.900 0.011 0.000 1.154 22 G CA 1.047 46.151 45.100 0.007 0.000 0.767 22 G HN 0.651 nan 8.290 nan 0.000 0.552 23 E N -0.490 119.689 120.200 -0.034 0.000 2.033 23 E HA -0.184 4.165 4.350 -0.002 0.000 0.199 23 E C 2.325 179.025 176.600 0.167 0.000 1.011 23 E CA 1.304 57.727 56.400 0.038 0.000 0.815 23 E CB -0.242 29.462 29.700 0.008 0.000 0.755 23 E HN 0.495 nan 8.360 nan 0.000 0.451 24 Y N 0.151 120.364 120.300 -0.146 0.000 2.200 24 Y HA -0.084 4.465 4.550 -0.002 0.000 0.290 24 Y C 2.490 178.348 175.900 -0.070 0.000 1.137 24 Y CA 0.931 58.930 58.100 -0.168 0.000 1.163 24 Y CB -1.392 36.922 38.460 -0.245 0.000 0.988 24 Y HN 0.096 nan 8.280 nan 0.000 0.518 25 G N 0.057 108.944 108.800 0.144 0.000 2.553 25 G HA2 -0.304 3.654 3.960 -0.002 0.000 0.218 25 G HA3 -0.304 3.654 3.960 -0.002 0.000 0.218 25 G C 2.008 176.930 174.900 0.037 0.000 1.195 25 G CA 1.868 47.028 45.100 0.100 0.000 0.779 25 G HN 0.470 nan 8.290 nan 0.000 0.577 26 A N 0.365 123.209 122.820 0.040 0.000 1.902 26 A HA -0.043 4.276 4.320 -0.002 0.000 0.217 26 A C 2.196 179.786 177.584 0.009 0.000 1.181 26 A CA 2.071 54.121 52.037 0.021 0.000 0.623 26 A CB -0.518 18.502 19.000 0.034 0.000 0.818 26 A HN 0.516 nan 8.150 nan 0.000 0.443 27 E N -0.118 120.097 120.200 0.025 0.000 2.118 27 E HA -0.151 4.198 4.350 -0.002 0.000 0.195 27 E C 2.115 178.693 176.600 -0.036 0.000 0.992 27 E CA 0.996 57.403 56.400 0.012 0.000 0.804 27 E CB -0.221 29.488 29.700 0.014 0.000 0.741 27 E HN 0.562 nan 8.360 nan 0.000 0.458 28 A N 1.298 124.086 122.820 -0.053 0.000 1.841 28 A HA -0.152 4.167 4.320 -0.002 0.000 0.214 28 A C 2.230 179.725 177.584 -0.148 0.000 1.195 28 A CA 1.101 53.085 52.037 -0.088 0.000 0.611 28 A CB -0.916 18.049 19.000 -0.058 0.000 0.835 28 A HN 0.327 nan 8.150 nan 0.000 0.443 29 L N -0.622 120.493 121.223 -0.180 0.000 2.103 29 L HA -0.302 4.036 4.340 -0.002 0.000 0.215 29 L C 2.715 179.324 176.870 -0.435 0.000 1.080 29 L CA 2.152 56.771 54.840 -0.368 0.000 0.764 29 L CB -0.344 41.553 42.059 -0.269 0.000 0.890 29 L HN 0.665 nan 8.230 nan 0.000 0.435 30 E N -0.159 119.956 120.200 -0.141 0.000 2.046 30 E HA -0.204 4.145 4.350 -0.002 0.000 0.190 30 E C 2.323 178.905 176.600 -0.029 0.000 0.982 30 E CA 0.698 57.101 56.400 0.004 0.000 0.800 30 E CB 0.091 29.838 29.700 0.079 0.000 0.756 30 E HN 0.362 nan 8.360 nan 0.000 0.449 31 R N 0.155 120.615 120.500 -0.067 0.000 2.103 31 R HA -0.179 4.160 4.340 -0.002 0.000 0.242 31 R C 2.516 178.767 176.300 -0.081 0.000 1.142 31 R CA 1.888 57.944 56.100 -0.074 0.000 0.960 31 R CB -0.358 29.887 30.300 -0.092 0.000 0.858 31 R HN 0.329 nan 8.270 nan 0.000 0.439 32 M N -0.066 119.458 119.600 -0.128 0.000 2.065 32 M HA -0.208 4.270 4.480 -0.002 0.000 0.259 32 M C 1.456 177.761 176.300 0.008 0.000 1.069 32 M CA 1.850 57.109 55.300 -0.068 0.000 1.110 32 M CB -0.081 32.345 32.600 -0.290 0.000 1.328 32 M HN 0.033 nan 8.290 nan 0.000 0.405 33 F N 0.319 120.298 119.950 0.049 0.000 2.216 33 F HA -0.164 4.362 4.527 -0.002 0.000 0.300 33 F C 2.108 177.924 175.800 0.027 0.000 1.085 33 F CA 1.179 59.208 58.000 0.047 0.000 1.326 33 F CB -0.923 38.088 39.000 0.017 0.000 1.027 33 F HN 0.179 nan 8.300 nan 0.000 0.497 34 L N -1.549 119.759 121.223 0.142 0.000 2.209 34 L HA -0.075 4.264 4.340 -0.002 0.000 0.207 34 L C 2.141 178.959 176.870 -0.087 0.000 1.094 34 L CA 0.799 55.662 54.840 0.038 0.000 0.790 34 L CB -0.403 41.659 42.059 0.006 0.000 0.932 34 L HN -0.006 nan 8.230 nan 0.000 0.447 35 S N -0.715 114.840 115.700 -0.243 0.000 2.501 35 S HA 0.113 4.582 4.470 -0.002 0.000 0.220 35 S C 0.049 174.149 174.600 -0.833 0.000 0.997 35 S CA 0.402 58.232 58.200 -0.616 0.000 0.919 35 S CB 0.174 62.841 63.200 -0.888 0.000 0.778 35 S HN 0.198 nan 8.310 nan 0.000 0.523 36 F N 0.167 120.171 119.950 0.090 0.000 2.708 36 F HA 0.386 4.912 4.527 -0.001 0.000 0.344 36 F C -2.422 173.461 175.800 0.138 0.000 1.447 36 F CA -2.431 55.629 58.000 0.100 0.000 1.140 36 F CB 0.718 39.772 39.000 0.091 0.000 1.657 36 F HN -0.130 nan 8.300 nan 0.000 0.598 37 P HA -0.254 nan 4.420 nan 0.000 0.218 37 P C 1.875 179.309 177.300 0.223 0.000 1.150 37 P CA 2.520 65.742 63.100 0.203 0.000 0.841 37 P CB -0.021 31.755 31.700 0.127 0.000 0.784 38 T N -3.723 110.965 114.554 0.223 0.000 2.759 38 T HA -0.204 4.145 4.350 -0.002 0.000 0.269 38 T C 1.693 176.556 174.700 0.271 0.000 1.042 38 T CA 2.118 64.334 62.100 0.192 0.000 1.140 38 T CB -2.014 66.950 68.868 0.161 0.000 0.864 38 T HN 0.248 nan 8.240 nan 0.000 0.455 39 T N 0.397 115.167 114.554 0.360 0.000 2.969 39 T HA -0.062 4.287 4.350 -0.002 0.000 0.271 39 T C 1.707 176.797 174.700 0.650 0.000 1.127 39 T CA 0.912 63.307 62.100 0.492 0.000 1.102 39 T CB -0.579 68.537 68.868 0.413 0.000 0.855 39 T HN 0.473 nan 8.240 nan 0.000 0.536 40 K N 1.202 121.873 120.400 0.452 0.000 2.283 40 K HA -0.058 4.261 4.320 -0.002 0.000 0.202 40 K C 2.644 179.374 176.600 0.217 0.000 1.048 40 K CA 1.537 57.976 56.287 0.254 0.000 0.948 40 K CB -0.463 32.072 32.500 0.058 0.000 0.742 40 K HN 0.722 nan 8.250 nan 0.000 0.458 41 T N -1.804 112.831 114.554 0.134 0.000 3.007 41 T HA -0.144 4.205 4.350 -0.002 0.000 0.270 41 T C 1.558 176.129 174.700 -0.215 0.000 1.107 41 T CA 0.881 62.925 62.100 -0.092 0.000 1.118 41 T CB -0.311 68.417 68.868 -0.232 0.000 0.889 41 T HN 0.192 nan 8.240 nan 0.000 0.506 42 Y N 0.077 120.375 120.300 -0.002 0.000 2.523 42 Y HA 0.400 4.949 4.550 -0.002 0.000 0.279 42 Y C 0.452 176.023 175.900 -0.548 0.000 1.139 42 Y CA -0.663 57.280 58.100 -0.261 0.000 1.296 42 Y CB 0.110 38.387 38.460 -0.305 0.000 1.045 42 Y HN 0.230 nan 8.280 nan 0.000 0.538 43 F N 0.387 120.365 119.950 0.046 0.000 2.627 43 F HA 0.362 4.888 4.527 -0.002 0.000 0.329 43 F C -1.941 173.874 175.800 0.024 0.000 1.378 43 F CA -2.626 55.313 58.000 -0.102 0.000 1.134 43 F CB 0.446 39.249 39.000 -0.329 0.000 1.229 43 F HN -0.100 nan 8.300 nan 0.000 0.537 44 P HA -0.147 nan 4.420 nan 0.000 0.222 44 P C 1.317 178.747 177.300 0.216 0.000 1.153 44 P CA 1.492 64.658 63.100 0.110 0.000 0.798 44 P CB -0.106 31.589 31.700 -0.009 0.000 0.796 45 H N -2.797 116.301 119.070 0.047 0.000 2.548 45 H HA 0.148 4.703 4.556 -0.002 0.000 0.268 45 H C 0.466 175.984 175.328 0.316 0.000 0.975 45 H CA -0.866 55.264 56.048 0.135 0.000 1.195 45 H CB -1.299 28.534 29.762 0.119 0.000 1.397 45 H HN -0.006 nan 8.280 nan 0.000 0.572 46 F N 2.284 122.244 119.950 0.017 0.000 2.380 46 F HA 0.186 4.712 4.527 -0.002 0.000 0.325 46 F C 0.808 176.581 175.800 -0.045 0.000 1.136 46 F CA -1.556 56.398 58.000 -0.077 0.000 1.171 46 F CB 0.731 39.710 39.000 -0.036 0.000 1.230 46 F HN 0.059 nan 8.300 nan 0.000 0.554 47 D N 2.886 123.324 120.400 0.064 0.000 2.336 47 D HA 0.094 4.733 4.640 -0.002 0.000 0.249 47 D C 0.246 176.551 176.300 0.009 0.000 1.213 47 D CA 0.109 54.117 54.000 0.013 0.000 0.870 47 D CB 0.342 41.120 40.800 -0.038 0.000 1.076 47 D HN 0.461 nan 8.370 nan 0.000 0.483 48 L N 2.998 124.218 121.223 -0.005 0.000 2.688 48 L HA 0.067 4.406 4.340 -0.002 0.000 0.234 48 L C 1.090 177.961 176.870 0.001 0.000 1.192 48 L CA -0.241 54.565 54.840 -0.055 0.000 0.984 48 L CB -0.389 41.549 42.059 -0.202 0.000 1.232 48 L HN 0.318 nan 8.230 nan 0.000 0.465 49 S N -1.393 114.314 115.700 0.013 0.000 2.601 49 S HA 0.066 4.535 4.470 -0.002 0.000 0.271 49 S C 0.061 174.691 174.600 0.051 0.000 1.305 49 S CA -0.450 57.773 58.200 0.039 0.000 1.022 49 S CB 0.791 64.007 63.200 0.026 0.000 0.940 49 S HN 0.408 nan 8.310 nan 0.000 0.525 50 H N 1.718 120.803 119.070 0.026 0.000 3.145 50 H HA 0.363 4.917 4.556 -0.002 0.000 0.288 50 H C 1.431 176.771 175.328 0.019 0.000 0.969 50 H CA 1.654 57.718 56.048 0.027 0.000 1.444 50 H CB -0.440 29.334 29.762 0.020 0.000 1.500 50 H HN 1.149 nan 8.280 nan 0.000 0.552 51 G N 2.862 111.300 108.800 -0.603 0.000 2.218 51 G HA2 -0.283 3.675 3.960 -0.002 0.000 0.216 51 G HA3 -0.283 3.675 3.960 -0.002 0.000 0.216 51 G C 0.483 175.262 174.900 -0.201 0.000 0.994 51 G CA 0.048 44.866 45.100 -0.470 0.000 0.637 51 G HN 0.888 nan 8.290 nan 0.000 0.505 52 S N 0.613 116.235 115.700 -0.131 0.000 2.643 52 S HA 0.298 4.767 4.470 -0.002 0.000 0.310 52 S C 1.777 176.325 174.600 -0.086 0.000 1.253 52 S CA 1.037 59.188 58.200 -0.083 0.000 1.047 52 S CB 0.611 63.781 63.200 -0.050 0.000 0.767 52 S HN 1.730 nan 8.310 nan 0.000 0.498 53 A N 4.128 126.894 122.820 -0.090 0.000 2.169 53 A HA 0.075 4.394 4.320 -0.002 0.000 0.212 53 A C 1.990 179.505 177.584 -0.116 0.000 1.153 53 A CA 0.652 52.637 52.037 -0.087 0.000 0.756 53 A CB -0.169 18.786 19.000 -0.075 0.000 0.813 53 A HN 0.909 nan 8.150 nan 0.000 0.471 54 Q N -0.808 118.887 119.800 -0.174 0.000 2.204 54 Q HA -0.006 4.333 4.340 -0.002 0.000 0.198 54 Q C 1.893 177.755 176.000 -0.229 0.000 0.946 54 Q CA 0.987 56.601 55.803 -0.316 0.000 0.859 54 Q CB 0.086 28.480 28.738 -0.573 0.000 0.946 54 Q HN 0.466 nan 8.270 nan 0.000 0.474 55 V N 1.503 121.361 119.914 -0.093 0.000 2.343 55 V HA -0.259 3.860 4.120 -0.002 0.000 0.247 55 V C 2.134 178.269 176.094 0.069 0.000 1.051 55 V CA 1.520 63.860 62.300 0.067 0.000 1.036 55 V CB -0.426 31.460 31.823 0.104 0.000 0.654 55 V HN 0.239 nan 8.190 nan 0.000 0.451 56 K N 0.619 121.026 120.400 0.012 0.000 2.057 56 K HA -0.097 4.221 4.320 -0.002 0.000 0.207 56 K C 2.287 178.912 176.600 0.042 0.000 1.049 56 K CA 1.594 57.892 56.287 0.018 0.000 0.931 56 K CB -0.952 31.541 32.500 -0.011 0.000 0.714 56 K HN 0.541 nan 8.250 nan 0.000 0.440 57 G N 0.852 109.668 108.800 0.027 0.000 2.418 57 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.217 57 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.217 57 G C 1.530 176.519 174.900 0.148 0.000 1.158 57 G CA 0.921 46.049 45.100 0.046 0.000 0.771 57 G HN 0.315 nan 8.290 nan 0.000 0.545 58 H N 1.314 120.410 119.070 0.043 0.000 2.270 58 H HA -0.050 4.504 4.556 -0.002 0.000 0.299 58 H C 2.834 178.241 175.328 0.133 0.000 1.077 58 H CA 1.747 57.882 56.048 0.145 0.000 1.294 58 H CB -0.947 28.975 29.762 0.267 0.000 1.371 58 H HN 0.214 nan 8.280 nan 0.000 0.491 59 G N 0.950 109.836 108.800 0.143 0.000 2.606 59 G HA2 -0.421 3.538 3.960 -0.002 0.000 0.221 59 G HA3 -0.421 3.538 3.960 -0.002 0.000 0.221 59 G C 1.873 176.821 174.900 0.081 0.000 1.152 59 G CA 1.410 46.532 45.100 0.038 0.000 0.765 59 G HN 0.489 nan 8.290 nan 0.000 0.595 60 K N 0.403 120.865 120.400 0.104 0.000 1.978 60 K HA -0.104 4.215 4.320 -0.002 0.000 0.214 60 K C 2.542 179.220 176.600 0.131 0.000 1.049 60 K CA 1.508 57.853 56.287 0.098 0.000 0.939 60 K CB -0.272 32.272 32.500 0.073 0.000 0.721 60 K HN 0.173 nan 8.250 nan 0.000 0.441 61 K N 0.292 120.795 120.400 0.173 0.000 2.242 61 K HA -0.193 4.126 4.320 -0.002 0.000 0.206 61 K C 1.963 178.670 176.600 0.179 0.000 1.045 61 K CA 1.636 58.042 56.287 0.198 0.000 0.930 61 K CB -0.150 32.524 32.500 0.291 0.000 0.726 61 K HN 0.100 nan 8.250 nan 0.000 0.462 62 V N 0.677 120.675 119.914 0.139 0.000 2.300 62 V HA -0.161 3.958 4.120 -0.002 0.000 0.241 62 V C 2.362 178.533 176.094 0.129 0.000 1.034 62 V CA 1.754 64.111 62.300 0.094 0.000 1.021 62 V CB -0.605 31.218 31.823 0.000 0.000 0.662 62 V HN 0.324 nan 8.190 nan 0.000 0.458 63 A N 0.043 122.966 122.820 0.172 0.000 1.892 63 A HA -0.314 4.005 4.320 -0.002 0.000 0.218 63 A C 1.977 179.710 177.584 0.249 0.000 1.188 63 A CA 2.363 54.580 52.037 0.299 0.000 0.631 63 A CB -0.754 18.415 19.000 0.281 0.000 0.822 63 A HN 0.548 nan 8.150 nan 0.000 0.447 64 D N -0.332 120.170 120.400 0.171 0.000 2.178 64 D HA -0.009 4.630 4.640 -0.002 0.000 0.202 64 D C 2.211 178.566 176.300 0.092 0.000 0.974 64 D CA 1.343 55.424 54.000 0.134 0.000 0.841 64 D CB -0.352 40.512 40.800 0.107 0.000 0.953 64 D HN 0.437 nan 8.370 nan 0.000 0.478 65 A N 0.446 123.319 122.820 0.088 0.000 1.933 65 A HA -0.105 4.214 4.320 -0.002 0.000 0.218 65 A C 2.357 179.941 177.584 -0.000 0.000 1.175 65 A CA 0.785 52.855 52.037 0.056 0.000 0.628 65 A CB -0.634 18.408 19.000 0.070 0.000 0.814 65 A HN 0.212 nan 8.150 nan 0.000 0.444 66 L N -0.897 120.307 121.223 -0.031 0.000 2.093 66 L HA -0.140 4.199 4.340 -0.002 0.000 0.208 66 L C 2.776 179.472 176.870 -0.289 0.000 1.085 66 L CA 1.651 56.386 54.840 -0.175 0.000 0.755 66 L CB -0.829 41.033 42.059 -0.329 0.000 0.904 66 L HN 0.321 nan 8.230 nan 0.000 0.435 67 T N -0.546 113.877 114.554 -0.218 0.000 2.684 67 T HA -0.210 4.139 4.350 -0.002 0.000 0.267 67 T C 1.713 176.331 174.700 -0.137 0.000 1.036 67 T CA 1.818 63.807 62.100 -0.185 0.000 1.148 67 T CB -0.358 68.564 68.868 0.090 0.000 0.863 67 T HN 0.290 nan 8.240 nan 0.000 0.436 68 N N 1.538 120.197 118.700 -0.067 0.000 2.104 68 N HA -0.078 4.661 4.740 -0.002 0.000 0.190 68 N C 1.884 177.358 175.510 -0.060 0.000 1.024 68 N CA 1.707 54.719 53.050 -0.062 0.000 0.853 68 N CB -0.517 37.982 38.487 0.021 0.000 1.008 68 N HN 0.372 nan 8.380 nan 0.000 0.424 69 A N 0.079 122.888 122.820 -0.020 0.000 1.877 69 A HA -0.058 4.261 4.320 -0.002 0.000 0.216 69 A C 2.503 180.115 177.584 0.046 0.000 1.186 69 A CA 1.641 53.712 52.037 0.057 0.000 0.620 69 A CB -1.001 18.044 19.000 0.074 0.000 0.822 69 A HN 0.169 nan 8.150 nan 0.000 0.443 70 V N 0.037 119.901 119.914 -0.083 0.000 2.252 70 V HA -0.333 3.786 4.120 -0.002 0.000 0.249 70 V C 2.991 178.991 176.094 -0.156 0.000 1.056 70 V CA 2.200 64.371 62.300 -0.215 0.000 1.022 70 V CB -1.240 30.383 31.823 -0.334 0.000 0.641 70 V HN 0.624 nan 8.190 nan 0.000 0.445 71 A N -1.740 120.954 122.820 -0.210 0.000 2.178 71 A HA -0.172 4.146 4.320 -0.002 0.000 0.218 71 A C 1.397 178.793 177.584 -0.313 0.000 1.157 71 A CA 1.375 53.243 52.037 -0.281 0.000 0.689 71 A CB -0.510 18.255 19.000 -0.390 0.000 0.787 71 A HN 0.743 nan 8.150 nan 0.000 0.465 72 H N -1.680 117.384 119.070 -0.010 0.000 2.562 72 H HA 0.215 4.770 4.556 -0.002 0.000 0.249 72 H C 1.267 176.602 175.328 0.011 0.000 1.195 72 H CA -0.161 55.888 56.048 0.001 0.000 0.938 72 H CB -0.016 29.750 29.762 0.005 0.000 1.891 72 H HN 0.154 nan 8.280 nan 0.000 0.595 73 V N 0.507 120.475 119.914 0.089 0.000 2.469 73 V HA -0.194 3.925 4.120 -0.002 0.000 0.251 73 V C 1.308 177.446 176.094 0.073 0.000 1.064 73 V CA 2.049 64.395 62.300 0.076 0.000 1.066 73 V CB 0.175 32.003 31.823 0.007 0.000 0.667 73 V HN 0.413 nan 8.190 nan 0.000 0.461 74 D N -0.517 119.921 120.400 0.063 0.000 2.363 74 D HA -0.010 4.629 4.640 -0.002 0.000 0.226 74 D C 0.496 176.817 176.300 0.035 0.000 1.020 74 D CA 0.862 54.888 54.000 0.043 0.000 0.892 74 D CB 0.237 41.058 40.800 0.034 0.000 0.900 74 D HN 0.557 nan 8.370 nan 0.000 0.531 75 D N -0.332 120.096 120.400 0.046 0.000 3.216 75 D HA 0.108 4.747 4.640 -0.002 0.000 0.348 75 D C 1.408 177.720 176.300 0.021 0.000 1.407 75 D CA -0.113 53.895 54.000 0.014 0.000 0.744 75 D CB 0.071 40.857 40.800 -0.023 0.000 1.264 75 D HN -0.205 nan 8.370 nan 0.000 0.543 76 M N -0.120 119.502 119.600 0.038 0.000 2.159 76 M HA -0.013 4.466 4.480 -0.002 0.000 0.263 76 M C -0.824 175.476 176.300 -0.001 0.000 1.063 76 M CA 1.525 56.846 55.300 0.034 0.000 1.110 76 M CB -1.277 31.340 32.600 0.029 0.000 1.374 76 M HN 0.117 nan 8.290 nan 0.000 0.411 77 P HA -0.106 nan 4.420 nan 0.000 0.216 77 P C 0.844 178.133 177.300 -0.019 0.000 1.150 77 P CA 1.190 64.275 63.100 -0.025 0.000 0.837 77 P CB -0.155 31.530 31.700 -0.026 0.000 0.786 78 N N -0.851 117.836 118.700 -0.022 0.000 2.368 78 N HA 0.028 4.767 4.740 -0.002 0.000 0.176 78 N C 1.658 177.151 175.510 -0.028 0.000 1.021 78 N CA 0.888 53.921 53.050 -0.028 0.000 0.888 78 N CB -0.446 38.015 38.487 -0.042 0.000 0.995 78 N HN 0.040 nan 8.380 nan 0.000 0.437 79 A N 0.943 123.748 122.820 -0.025 0.000 2.070 79 A HA -0.006 4.313 4.320 -0.002 0.000 0.220 79 A C 1.806 179.416 177.584 0.043 0.000 1.159 79 A CA 0.977 53.019 52.037 0.009 0.000 0.656 79 A CB -0.288 18.770 19.000 0.098 0.000 0.800 79 A HN 0.210 nan 8.150 nan 0.000 0.453 80 L N -1.696 119.540 121.223 0.021 0.000 2.959 80 L HA 0.174 4.513 4.340 -0.002 0.000 0.259 80 L C 1.986 178.868 176.870 0.020 0.000 1.185 80 L CA 0.127 54.979 54.840 0.019 0.000 0.998 80 L CB 0.272 42.324 42.059 -0.013 0.000 1.337 80 L HN 0.252 nan 8.230 nan 0.000 0.555 81 S N 0.860 116.569 115.700 0.016 0.000 2.392 81 S HA -0.293 4.176 4.470 -0.002 0.000 0.232 81 S C 2.139 176.765 174.600 0.043 0.000 1.041 81 S CA 2.020 60.233 58.200 0.020 0.000 1.026 81 S CB 0.114 63.322 63.200 0.013 0.000 0.845 81 S HN 0.579 nan 8.310 nan 0.000 0.465 82 A N 0.853 123.704 122.820 0.053 0.000 1.854 82 A HA 0.119 4.438 4.320 -0.002 0.000 0.214 82 A C 2.054 179.705 177.584 0.112 0.000 1.192 82 A CA 1.106 53.186 52.037 0.072 0.000 0.611 82 A CB -0.760 18.280 19.000 0.066 0.000 0.832 82 A HN 0.516 nan 8.150 nan 0.000 0.442 83 L N -0.084 121.215 121.223 0.127 0.000 2.349 83 L HA -0.145 4.193 4.340 -0.002 0.000 0.220 83 L C 2.761 179.769 176.870 0.230 0.000 1.130 83 L CA 1.072 56.043 54.840 0.219 0.000 0.791 83 L CB -0.300 41.852 42.059 0.156 0.000 0.918 83 L HN 0.496 nan 8.230 nan 0.000 0.444 84 S N -0.169 115.599 115.700 0.113 0.000 2.345 84 S HA -0.173 4.296 4.470 -0.002 0.000 0.219 84 S C 1.620 176.300 174.600 0.132 0.000 1.031 84 S CA 1.326 59.576 58.200 0.083 0.000 0.984 84 S CB -0.080 63.135 63.200 0.025 0.000 0.874 84 S HN 0.438 nan 8.310 nan 0.000 0.451 85 D N 1.608 122.093 120.400 0.142 0.000 2.133 85 D HA -0.113 4.526 4.640 -0.002 0.000 0.195 85 D C 2.014 178.429 176.300 0.192 0.000 0.997 85 D CA 0.697 54.822 54.000 0.208 0.000 0.840 85 D CB -0.527 40.370 40.800 0.162 0.000 0.947 85 D HN 0.268 nan 8.370 nan 0.000 0.452 86 L N 0.840 122.161 121.223 0.163 0.000 1.989 86 L HA -0.200 4.139 4.340 -0.002 0.000 0.211 86 L C 1.861 178.741 176.870 0.016 0.000 1.071 86 L CA 2.027 56.920 54.840 0.088 0.000 0.749 86 L CB -1.059 41.054 42.059 0.090 0.000 0.890 86 L HN 0.131 nan 8.230 nan 0.000 0.431 87 H N -1.334 117.792 119.070 0.094 0.000 2.547 87 H HA 0.196 4.751 4.556 -0.002 0.000 0.266 87 H C 1.316 176.691 175.328 0.078 0.000 0.988 87 H CA 0.795 56.907 56.048 0.106 0.000 1.147 87 H CB 0.183 30.062 29.762 0.194 0.000 1.365 87 H HN 0.400 nan 8.280 nan 0.000 0.589 88 A N -1.794 121.107 122.820 0.134 0.000 2.628 88 A HA 0.235 4.554 4.320 -0.002 0.000 0.267 88 A C 0.700 178.243 177.584 -0.069 0.000 1.159 88 A CA -0.117 51.936 52.037 0.026 0.000 0.972 88 A CB 0.244 19.231 19.000 -0.021 0.000 1.211 88 A HN 0.384 nan 8.150 nan 0.000 0.576 89 H N -1.118 117.972 119.070 0.034 0.000 2.162 89 H HA 0.244 4.799 4.556 -0.002 0.000 0.228 89 H C 1.940 177.272 175.328 0.007 0.000 0.941 89 H CA 0.778 56.837 56.048 0.018 0.000 1.213 89 H CB 0.355 30.125 29.762 0.014 0.000 1.318 89 H HN 0.221 nan 8.280 nan 0.000 0.496 90 K N 0.955 121.445 120.400 0.150 0.000 1.973 90 K HA -0.093 4.226 4.320 -0.002 0.000 0.212 90 K C 1.814 178.428 176.600 0.023 0.000 1.047 90 K CA 1.617 57.939 56.287 0.058 0.000 0.937 90 K CB -0.199 32.309 32.500 0.013 0.000 0.721 90 K HN 0.149 nan 8.250 nan 0.000 0.440 91 L N 0.191 121.409 121.223 -0.007 0.000 2.007 91 L HA -0.041 4.298 4.340 -0.002 0.000 0.205 91 L C 0.399 177.303 176.870 0.057 0.000 1.073 91 L CA 1.084 55.915 54.840 -0.016 0.000 0.744 91 L CB -0.404 41.584 42.059 -0.117 0.000 0.898 91 L HN 0.309 nan 8.230 nan 0.000 0.435 92 R N -1.084 119.453 120.500 0.061 0.000 3.184 92 R HA -0.096 4.243 4.340 -0.002 0.000 0.257 92 R C -0.967 175.424 176.300 0.151 0.000 0.999 92 R CA -0.274 55.879 56.100 0.088 0.000 0.670 92 R CB -2.616 27.724 30.300 0.067 0.000 1.197 92 R HN 0.061 nan 8.270 nan 0.000 0.419 93 V N 1.378 121.339 119.914 0.078 0.000 2.530 93 V HA 0.077 4.196 4.120 -0.002 0.000 0.282 93 V C 1.046 177.179 176.094 0.066 0.000 1.048 93 V CA -0.318 61.910 62.300 -0.120 0.000 0.997 93 V CB 1.431 32.994 31.823 -0.432 0.000 0.987 93 V HN 0.289 nan 8.190 nan 0.000 0.477 94 D N 6.473 126.941 120.400 0.113 0.000 2.424 94 D HA 0.087 4.726 4.640 -0.002 0.000 0.244 94 D C -1.553 174.846 176.300 0.164 0.000 1.134 94 D CA -1.472 52.612 54.000 0.140 0.000 0.881 94 D CB 1.976 42.865 40.800 0.149 0.000 1.191 94 D HN 0.227 nan 8.370 nan 0.000 0.445 95 P HA -0.201 nan 4.420 nan 0.000 0.217 95 P C 1.520 178.930 177.300 0.184 0.000 1.148 95 P CA 1.176 64.411 63.100 0.224 0.000 0.834 95 P CB 0.035 31.778 31.700 0.072 0.000 0.783 96 V N -2.171 117.798 119.914 0.091 0.000 2.427 96 V HA -0.265 3.854 4.120 -0.002 0.000 0.248 96 V C 1.658 177.748 176.094 -0.007 0.000 1.051 96 V CA 2.204 64.524 62.300 0.033 0.000 1.048 96 V CB -1.860 29.965 31.823 0.003 0.000 0.666 96 V HN 0.024 nan 8.190 nan 0.000 0.456 97 N N 0.597 119.278 118.700 -0.031 0.000 2.205 97 N HA -0.079 4.660 4.740 -0.002 0.000 0.186 97 N C 1.509 176.895 175.510 -0.206 0.000 1.015 97 N CA 1.923 54.887 53.050 -0.144 0.000 0.862 97 N CB -0.571 37.791 38.487 -0.207 0.000 0.986 97 N HN 0.568 nan 8.380 nan 0.000 0.429 98 F N 1.459 121.363 119.950 -0.077 0.000 2.192 98 F HA -0.150 4.376 4.527 -0.001 0.000 0.301 98 F C 2.026 177.785 175.800 -0.068 0.000 1.079 98 F CA 1.099 59.053 58.000 -0.077 0.000 1.303 98 F CB -0.080 38.870 39.000 -0.084 0.000 1.024 98 F HN 0.028 nan 8.300 nan 0.000 0.494 99 K N 0.135 120.584 120.400 0.082 0.000 2.103 99 K HA -0.073 4.246 4.320 -0.002 0.000 0.204 99 K C 2.013 178.608 176.600 -0.007 0.000 1.052 99 K CA 1.097 57.402 56.287 0.031 0.000 0.945 99 K CB -0.443 32.052 32.500 -0.008 0.000 0.722 99 K HN 0.320 nan 8.250 nan 0.000 0.443 100 L N 0.838 121.989 121.223 -0.120 0.000 2.017 100 L HA -0.204 4.135 4.340 -0.002 0.000 0.208 100 L C 2.537 179.413 176.870 0.011 0.000 1.073 100 L CA 0.759 55.480 54.840 -0.198 0.000 0.745 100 L CB -0.644 41.153 42.059 -0.437 0.000 0.894 100 L HN 0.120 nan 8.230 nan 0.000 0.432 101 L N -0.356 120.847 121.223 -0.034 0.000 2.046 101 L HA -0.163 4.176 4.340 -0.002 0.000 0.208 101 L C 2.629 179.511 176.870 0.020 0.000 1.077 101 L CA 1.743 56.563 54.840 -0.033 0.000 0.747 101 L CB -0.571 41.429 42.059 -0.098 0.000 0.896 101 L HN 0.089 nan 8.230 nan 0.000 0.432 102 S N -1.167 114.565 115.700 0.053 0.000 2.359 102 S HA -0.296 4.173 4.470 -0.002 0.000 0.224 102 S C 1.983 176.652 174.600 0.116 0.000 1.035 102 S CA 1.562 59.812 58.200 0.084 0.000 1.018 102 S CB -0.687 62.567 63.200 0.090 0.000 0.876 102 S HN 0.767 nan 8.310 nan 0.000 0.448 103 H N 0.012 119.115 119.070 0.054 0.000 2.518 103 H HA 0.019 4.574 4.556 -0.002 0.000 0.289 103 H C 1.682 177.055 175.328 0.074 0.000 1.051 103 H CA 1.072 57.167 56.048 0.078 0.000 1.280 103 H CB -0.437 29.379 29.762 0.090 0.000 1.380 103 H HN 0.383 nan 8.280 nan 0.000 0.566 104 C N -0.919 118.317 119.300 -0.107 0.000 2.558 104 C HA 0.182 4.641 4.460 -0.002 0.000 0.288 104 C C 2.756 177.670 174.990 -0.126 0.000 1.338 104 C CA -0.128 58.782 59.018 -0.180 0.000 1.760 104 C CB -0.698 26.993 27.740 -0.081 0.000 2.159 104 C HN 0.501 nan 8.230 nan 0.000 0.518 105 L N 0.708 121.909 121.223 -0.036 0.000 2.017 105 L HA -0.160 4.179 4.340 -0.002 0.000 0.208 105 L C 2.530 179.389 176.870 -0.018 0.000 1.073 105 L CA 1.515 56.366 54.840 0.019 0.000 0.745 105 L CB -0.586 41.552 42.059 0.133 0.000 0.894 105 L HN 0.336 nan 8.230 nan 0.000 0.432 106 L N -0.983 120.240 121.223 -0.000 0.000 2.043 106 L HA -0.259 4.080 4.340 -0.002 0.000 0.212 106 L C 2.467 179.166 176.870 -0.285 0.000 1.075 106 L CA 1.152 55.975 54.840 -0.028 0.000 0.752 106 L CB -0.519 41.585 42.059 0.076 0.000 0.891 106 L HN 0.096 nan 8.230 nan 0.000 0.432 107 V N -1.133 118.599 119.914 -0.303 0.000 2.379 107 V HA -0.240 3.879 4.120 -0.002 0.000 0.245 107 V C 2.474 178.375 176.094 -0.321 0.000 1.044 107 V CA 2.215 64.306 62.300 -0.347 0.000 1.036 107 V CB -0.581 31.040 31.823 -0.338 0.000 0.664 107 V HN 0.460 nan 8.190 nan 0.000 0.453 108 T N 0.306 114.707 114.554 -0.255 0.000 2.821 108 T HA -0.059 4.290 4.350 -0.002 0.000 0.267 108 T C 1.861 176.366 174.700 -0.325 0.000 1.046 108 T CA 1.203 63.158 62.100 -0.241 0.000 1.139 108 T CB -0.228 68.516 68.868 -0.207 0.000 0.871 108 T HN 0.252 nan 8.240 nan 0.000 0.454 109 L N 0.490 121.531 121.223 -0.304 0.000 2.275 109 L HA -0.003 4.336 4.340 -0.002 0.000 0.215 109 L C 2.797 179.417 176.870 -0.417 0.000 1.119 109 L CA 0.832 55.499 54.840 -0.288 0.000 0.790 109 L CB -0.519 41.501 42.059 -0.064 0.000 0.919 109 L HN 0.272 nan 8.230 nan 0.000 0.443 110 A N -0.309 122.121 122.820 -0.650 0.000 1.935 110 A HA 0.079 4.398 4.320 -0.002 0.000 0.214 110 A C 2.401 179.710 177.584 -0.458 0.000 1.178 110 A CA 1.014 52.516 52.037 -0.893 0.000 0.640 110 A CB -0.323 17.933 19.000 -1.241 0.000 0.825 110 A HN 0.322 nan 8.150 nan 0.000 0.447 111 A N -1.803 120.797 122.820 -0.366 0.000 2.168 111 A HA -0.067 4.251 4.320 -0.002 0.000 0.215 111 A C 1.827 179.191 177.584 -0.367 0.000 1.152 111 A CA 1.212 53.054 52.037 -0.324 0.000 0.716 111 A CB -0.619 18.181 19.000 -0.334 0.000 0.794 111 A HN 0.641 nan 8.150 nan 0.000 0.465 112 H N -2.475 116.409 119.070 -0.309 0.000 2.729 112 H HA 0.252 4.807 4.556 -0.002 0.000 0.263 112 H C -0.469 174.771 175.328 -0.148 0.000 0.961 112 H CA 0.321 56.210 56.048 -0.265 0.000 1.217 112 H CB 0.742 30.190 29.762 -0.524 0.000 1.447 112 H HN 0.270 nan 8.280 nan 0.000 0.496 113 L N 2.801 124.000 121.223 -0.039 0.000 2.892 113 L HA 0.239 4.578 4.340 -0.002 0.000 0.251 113 L C -1.594 175.292 176.870 0.027 0.000 1.339 113 L CA -1.683 53.166 54.840 0.014 0.000 0.900 113 L CB 1.227 43.320 42.059 0.057 0.000 1.246 113 L HN -0.061 nan 8.230 nan 0.000 0.524 114 P HA -0.224 nan 4.420 nan 0.000 0.216 114 P C 1.402 178.739 177.300 0.061 0.000 1.157 114 P CA 1.777 64.884 63.100 0.013 0.000 0.880 114 P CB 0.456 32.150 31.700 -0.010 0.000 0.791 115 A N 0.413 123.264 122.820 0.051 0.000 1.930 115 A HA -0.112 4.207 4.320 -0.002 0.000 0.215 115 A C 2.088 179.716 177.584 0.073 0.000 1.176 115 A CA 1.140 53.209 52.037 0.053 0.000 0.632 115 A CB -0.675 18.345 19.000 0.033 0.000 0.819 115 A HN 0.229 nan 8.150 nan 0.000 0.445 116 E N -0.954 119.301 120.200 0.093 0.000 2.299 116 E HA -0.041 4.307 4.350 -0.002 0.000 0.193 116 E C 0.471 177.160 176.600 0.149 0.000 0.998 116 E CA 0.103 56.565 56.400 0.103 0.000 0.851 116 E CB -0.523 29.235 29.700 0.097 0.000 0.795 116 E HN 0.519 nan 8.360 nan 0.000 0.492 117 F N 4.611 124.578 119.950 0.029 0.000 2.668 117 F HA 0.062 4.588 4.527 -0.001 0.000 0.365 117 F C 0.475 176.314 175.800 0.065 0.000 1.165 117 F CA -0.320 57.706 58.000 0.042 0.000 1.344 117 F CB -0.519 38.485 39.000 0.007 0.000 1.658 117 F HN -0.183 nan 8.300 nan 0.000 0.620 118 T N 0.226 114.765 114.554 -0.025 0.000 2.748 118 T HA 0.165 4.514 4.350 -0.002 0.000 0.304 118 T C -1.365 173.259 174.700 -0.126 0.000 1.041 118 T CA -1.305 60.774 62.100 -0.036 0.000 1.033 118 T CB 0.768 69.626 68.868 -0.016 0.000 0.995 118 T HN 0.083 nan 8.240 nan 0.000 0.536 119 P HA -0.168 nan 4.420 nan 0.000 0.214 119 P C 1.836 179.058 177.300 -0.131 0.000 1.169 119 P CA 2.017 65.057 63.100 -0.099 0.000 0.908 119 P CB -0.530 31.134 31.700 -0.060 0.000 0.791 120 A N -0.752 122.016 122.820 -0.087 0.000 1.903 120 A HA -0.230 4.088 4.320 -0.002 0.000 0.219 120 A C 2.415 179.953 177.584 -0.076 0.000 1.191 120 A CA 2.460 54.455 52.037 -0.070 0.000 0.638 120 A CB -1.823 17.152 19.000 -0.042 0.000 0.823 120 A HN 0.091 nan 8.150 nan 0.000 0.451 121 V N -0.590 119.267 119.914 -0.095 0.000 2.626 121 V HA -0.263 3.856 4.120 -0.002 0.000 0.252 121 V C 2.369 178.383 176.094 -0.133 0.000 1.067 121 V CA 2.243 64.492 62.300 -0.084 0.000 1.081 121 V CB -0.977 30.818 31.823 -0.047 0.000 0.686 121 V HN 0.870 nan 8.190 nan 0.000 0.468 122 H N -0.123 118.667 119.070 -0.466 0.000 2.372 122 H HA -0.046 4.509 4.556 -0.001 0.000 0.301 122 H C 2.254 177.478 175.328 -0.172 0.000 1.065 122 H CA 1.052 56.773 56.048 -0.546 0.000 1.364 122 H CB 0.196 29.456 29.762 -0.836 0.000 1.406 122 H HN 0.410 nan 8.280 nan 0.000 0.521 123 A N 0.176 122.943 122.820 -0.089 0.000 1.898 123 A HA -0.128 4.191 4.320 -0.002 0.000 0.216 123 A C 2.540 180.134 177.584 0.016 0.000 1.181 123 A CA 1.558 53.553 52.037 -0.071 0.000 0.620 123 A CB -0.675 18.270 19.000 -0.092 0.000 0.819 123 A HN 0.446 nan 8.150 nan 0.000 0.442 124 S N -0.203 115.510 115.700 0.021 0.000 2.338 124 S HA -0.086 4.383 4.470 -0.002 0.000 0.218 124 S C 1.883 176.559 174.600 0.127 0.000 1.032 124 S CA 1.439 59.671 58.200 0.054 0.000 0.999 124 S CB -0.493 62.724 63.200 0.029 0.000 0.905 124 S HN 0.488 nan 8.310 nan 0.000 0.439 125 L N 1.280 122.597 121.223 0.156 0.000 1.990 125 L HA -0.223 4.116 4.340 -0.002 0.000 0.213 125 L C 2.367 179.396 176.870 0.265 0.000 1.072 125 L CA 1.851 56.850 54.840 0.265 0.000 0.755 125 L CB -0.650 41.579 42.059 0.284 0.000 0.889 125 L HN 0.331 nan 8.230 nan 0.000 0.432 126 D N -0.277 120.263 120.400 0.233 0.000 2.190 126 D HA -0.233 4.406 4.640 -0.002 0.000 0.200 126 D C 2.088 178.469 176.300 0.135 0.000 0.992 126 D CA 1.521 55.642 54.000 0.202 0.000 0.854 126 D CB 0.161 41.090 40.800 0.214 0.000 0.936 126 D HN 0.199 nan 8.370 nan 0.000 0.462 127 K N -1.195 119.283 120.400 0.130 0.000 2.137 127 K HA 0.005 4.324 4.320 -0.002 0.000 0.202 127 K C 1.812 178.481 176.600 0.114 0.000 1.052 127 K CA 0.469 56.811 56.287 0.092 0.000 0.961 127 K CB -0.207 32.337 32.500 0.074 0.000 0.741 127 K HN 0.156 nan 8.250 nan 0.000 0.452 128 F N 2.114 122.074 119.950 0.016 0.000 2.069 128 F HA -0.191 4.335 4.527 -0.003 0.000 0.298 128 F C 1.611 177.404 175.800 -0.012 0.000 1.113 128 F CA 1.420 59.416 58.000 -0.006 0.000 1.214 128 F CB -0.444 38.551 39.000 -0.007 0.000 0.978 128 F HN -0.129 nan 8.300 nan 0.000 0.474 129 L N 0.232 121.366 121.223 -0.148 0.000 2.012 129 L HA -0.234 4.105 4.340 -0.002 0.000 0.210 129 L C 2.871 179.619 176.870 -0.204 0.000 1.073 129 L CA 1.389 56.068 54.840 -0.268 0.000 0.748 129 L CB -1.256 40.786 42.059 -0.029 0.000 0.891 129 L HN 0.307 nan 8.230 nan 0.000 0.431 130 A N -0.880 121.885 122.820 -0.091 0.000 1.917 130 A HA -0.254 4.065 4.320 -0.002 0.000 0.219 130 A C 2.502 180.006 177.584 -0.133 0.000 1.182 130 A CA 2.305 54.296 52.037 -0.077 0.000 0.633 130 A CB -0.756 18.227 19.000 -0.028 0.000 0.819 130 A HN 0.390 nan 8.150 nan 0.000 0.448 131 S N -0.575 115.039 115.700 -0.143 0.000 2.351 131 S HA -0.162 4.307 4.470 -0.002 0.000 0.220 131 S C 1.957 176.420 174.600 -0.229 0.000 1.035 131 S CA 1.631 59.741 58.200 -0.150 0.000 1.031 131 S CB -0.597 62.549 63.200 -0.091 0.000 0.928 131 S HN 0.389 nan 8.310 nan 0.000 0.433 132 V N 1.582 121.270 119.914 -0.376 0.000 2.332 132 V HA -0.188 3.931 4.120 -0.002 0.000 0.248 132 V C 2.391 178.295 176.094 -0.315 0.000 1.055 132 V CA 2.029 64.102 62.300 -0.378 0.000 1.038 132 V CB -1.044 30.452 31.823 -0.545 0.000 0.651 132 V HN 0.409 nan 8.190 nan 0.000 0.450 133 S N -0.443 115.076 115.700 -0.302 0.000 2.368 133 S HA -0.198 4.271 4.470 -0.002 0.000 0.225 133 S C 2.092 176.420 174.600 -0.453 0.000 1.030 133 S CA 1.911 59.867 58.200 -0.405 0.000 0.999 133 S CB -0.430 62.633 63.200 -0.229 0.000 0.844 133 S HN 0.674 nan 8.310 nan 0.000 0.459 134 T N 1.862 116.247 114.554 -0.282 0.000 2.867 134 T HA -0.019 4.330 4.350 -0.002 0.000 0.268 134 T C 1.869 176.439 174.700 -0.216 0.000 1.057 134 T CA 0.877 62.842 62.100 -0.224 0.000 1.136 134 T CB -0.250 68.532 68.868 -0.143 0.000 0.874 134 T HN 0.165 nan 8.240 nan 0.000 0.466 135 V N 1.344 121.133 119.914 -0.209 0.000 2.358 135 V HA -0.011 4.108 4.120 -0.002 0.000 0.246 135 V C 2.120 178.101 176.094 -0.189 0.000 1.047 135 V CA 1.312 63.514 62.300 -0.163 0.000 1.035 135 V CB -0.455 31.287 31.823 -0.135 0.000 0.658 135 V HN 0.463 nan 8.190 nan 0.000 0.452 136 L N -0.594 120.450 121.223 -0.297 0.000 2.650 136 L HA 0.022 4.361 4.340 -0.002 0.000 0.235 136 L C 1.820 178.488 176.870 -0.337 0.000 1.149 136 L CA 0.802 55.454 54.840 -0.314 0.000 0.887 136 L CB -0.295 41.491 42.059 -0.455 0.000 1.021 136 L HN 0.270 nan 8.230 nan 0.000 0.441 137 T N -2.099 112.255 114.554 -0.333 0.000 2.975 137 T HA 0.098 4.447 4.350 -0.002 0.000 0.261 137 T C 0.921 175.536 174.700 -0.141 0.000 0.984 137 T CA 0.136 62.076 62.100 -0.267 0.000 0.911 137 T CB 0.385 69.027 68.868 -0.376 0.000 1.127 137 T HN 0.384 nan 8.240 nan 0.000 0.514 138 S N 0.000 115.625 115.700 -0.125 0.000 2.498 138 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 138 S CA 0.000 58.148 58.200 -0.086 0.000 1.107 138 S CB 0.000 63.151 63.200 -0.082 0.000 0.593 138 S HN 0.000 nan 8.310 nan 0.000 0.517