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 1coh_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 0.000 176.101 176.094 0.011 0.000 1.182 1 V CA 0.000 62.300 62.300 0.000 0.000 1.235 1 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 2 L N 3.837 125.074 121.223 0.024 0.000 2.361 2 L HA 0.453 4.793 4.340 -0.001 0.000 0.278 2 L C 1.101 177.983 176.870 0.020 0.000 1.113 2 L CA 0.156 55.018 54.840 0.036 0.000 0.849 2 L CB 1.458 43.555 42.059 0.063 0.000 1.155 2 L HN 0.953 nan 8.230 nan 0.000 0.452 3 S N 3.431 119.139 115.700 0.014 0.000 2.600 3 S HA 0.251 4.720 4.470 -0.001 0.000 0.265 3 S C -1.787 172.815 174.600 0.004 0.000 1.325 3 S CA -1.146 57.057 58.200 0.006 0.000 1.002 3 S CB 0.938 64.139 63.200 0.002 0.000 0.921 3 S HN 0.410 nan 8.310 nan 0.000 0.554 4 P HA -0.043 nan 4.420 nan 0.000 0.216 4 P C 1.509 178.805 177.300 -0.007 0.000 1.150 4 P CA 1.850 64.948 63.100 -0.003 0.000 0.837 4 P CB -0.306 31.392 31.700 -0.003 0.000 0.786 5 A N -0.050 122.767 122.820 -0.005 0.000 1.930 5 A HA -0.200 4.119 4.320 -0.001 0.000 0.217 5 A C 2.028 179.607 177.584 -0.009 0.000 1.175 5 A CA 1.863 53.895 52.037 -0.007 0.000 0.627 5 A CB -1.321 17.675 19.000 -0.006 0.000 0.815 5 A HN 0.086 nan 8.150 nan 0.000 0.443 6 D N 0.034 120.431 120.400 -0.004 0.000 2.117 6 D HA -0.133 4.507 4.640 -0.001 0.000 0.197 6 D C 1.881 178.167 176.300 -0.022 0.000 0.987 6 D CA 1.429 55.428 54.000 -0.002 0.000 0.829 6 D CB -0.254 40.557 40.800 0.019 0.000 0.961 6 D HN 0.521 nan 8.370 nan 0.000 0.460 7 K N 0.101 120.487 120.400 -0.023 0.000 2.097 7 K HA -0.053 4.266 4.320 -0.001 0.000 0.205 7 K C 2.167 178.732 176.600 -0.058 0.000 1.050 7 K CA 1.021 57.278 56.287 -0.051 0.000 0.938 7 K CB -0.141 32.341 32.500 -0.030 0.000 0.718 7 K HN 0.024 nan 8.250 nan 0.000 0.442 8 T N 1.492 116.026 114.554 -0.033 0.000 2.746 8 T HA -0.078 4.271 4.350 -0.001 0.000 0.267 8 T C 1.540 176.226 174.700 -0.023 0.000 1.039 8 T CA 1.267 63.352 62.100 -0.025 0.000 1.142 8 T CB -0.195 68.665 68.868 -0.014 0.000 0.866 8 T HN 0.191 nan 8.240 nan 0.000 0.444 9 N N 0.830 119.517 118.700 -0.023 0.000 2.188 9 N HA -0.024 4.716 4.740 -0.001 0.000 0.184 9 N C 1.906 177.405 175.510 -0.017 0.000 1.018 9 N CA 0.593 53.637 53.050 -0.011 0.000 0.858 9 N CB -0.584 37.898 38.487 -0.009 0.000 0.989 9 N HN 0.213 nan 8.380 nan 0.000 0.426 10 V N 1.395 121.263 119.914 -0.077 0.000 2.379 10 V HA -0.141 3.979 4.120 -0.001 0.000 0.245 10 V C 2.119 178.159 176.094 -0.091 0.000 1.044 10 V CA 1.368 63.571 62.300 -0.162 0.000 1.036 10 V CB -0.320 31.230 31.823 -0.454 0.000 0.664 10 V HN 0.259 nan 8.190 nan 0.000 0.453 11 K N 0.269 120.619 120.400 -0.083 0.000 2.097 11 K HA -0.118 4.201 4.320 -0.001 0.000 0.206 11 K C 2.261 178.889 176.600 0.046 0.000 1.049 11 K CA 1.446 57.726 56.287 -0.013 0.000 0.933 11 K CB -0.347 32.134 32.500 -0.032 0.000 0.717 11 K HN 0.483 nan 8.250 nan 0.000 0.442 12 A N 1.260 124.099 122.820 0.033 0.000 1.897 12 A HA -0.037 4.283 4.320 -0.001 0.000 0.215 12 A C 2.322 179.950 177.584 0.073 0.000 1.181 12 A CA 1.636 53.699 52.037 0.044 0.000 0.620 12 A CB -0.530 18.488 19.000 0.030 0.000 0.821 12 A HN 0.311 nan 8.150 nan 0.000 0.443 13 A N -1.848 121.033 122.820 0.100 0.000 1.929 13 A HA -0.117 4.203 4.320 -0.001 0.000 0.216 13 A C 2.101 179.787 177.584 0.170 0.000 1.176 13 A CA 1.184 53.305 52.037 0.141 0.000 0.628 13 A CB -0.702 18.406 19.000 0.180 0.000 0.816 13 A HN 0.823 nan 8.150 nan 0.000 0.444 14 W N 0.787 122.086 121.300 -0.002 0.000 2.576 14 W HA -0.019 4.640 4.660 -0.001 0.000 0.270 14 W C 1.960 178.483 176.519 0.005 0.000 1.255 14 W CA 0.948 58.297 57.345 0.007 0.000 1.314 14 W CB -0.221 29.211 29.460 -0.047 0.000 1.101 14 W HN 0.399 nan 8.180 nan 0.000 0.595 15 G N 1.432 110.304 108.800 0.120 0.000 2.476 15 G HA2 -0.396 3.564 3.960 -0.001 0.000 0.218 15 G HA3 -0.396 3.564 3.960 -0.001 0.000 0.218 15 G C 1.435 176.313 174.900 -0.037 0.000 1.164 15 G CA 1.623 46.741 45.100 0.030 0.000 0.768 15 G HN 0.171 nan 8.290 nan 0.000 0.560 16 K N 0.109 120.500 120.400 -0.015 0.000 2.148 16 K HA 0.075 4.394 4.320 -0.001 0.000 0.204 16 K C 2.486 179.058 176.600 -0.046 0.000 1.050 16 K CA 0.840 57.123 56.287 -0.008 0.000 0.942 16 K CB -0.467 32.054 32.500 0.035 0.000 0.724 16 K HN 0.185 nan 8.250 nan 0.000 0.446 17 V N -0.077 119.739 119.914 -0.163 0.000 2.261 17 V HA -0.128 3.992 4.120 -0.001 0.000 0.246 17 V C 1.821 177.692 176.094 -0.373 0.000 1.047 17 V CA 1.829 63.943 62.300 -0.310 0.000 1.015 17 V CB -1.248 30.120 31.823 -0.759 0.000 0.642 17 V HN 0.716 nan 8.190 nan 0.000 0.446 18 G N 0.094 108.657 108.800 -0.395 0.000 2.646 18 G HA2 -0.385 3.575 3.960 -0.001 0.000 0.324 18 G HA3 -0.385 3.575 3.960 -0.001 0.000 0.324 18 G C 1.098 175.804 174.900 -0.323 0.000 1.195 18 G CA 0.802 45.737 45.100 -0.276 0.000 0.976 18 G HN 1.258 nan 8.290 nan 0.000 0.546 19 A N -1.016 121.580 122.820 -0.373 0.000 2.218 19 A HA 0.359 4.678 4.320 -0.001 0.000 0.209 19 A C 1.580 178.868 177.584 -0.492 0.000 1.168 19 A CA 1.444 53.244 52.037 -0.394 0.000 0.804 19 A CB -0.220 18.534 19.000 -0.410 0.000 0.834 19 A HN 0.693 nan 8.150 nan 0.000 0.482 20 H N -0.658 118.112 119.070 -0.501 0.000 2.526 20 H HA 0.322 4.877 4.556 -0.001 0.000 0.274 20 H C 2.078 176.878 175.328 -0.879 0.000 0.999 20 H CA 0.532 56.128 56.048 -0.752 0.000 1.157 20 H CB -0.012 29.025 29.762 -1.208 0.000 1.407 20 H HN 0.540 nan 8.280 nan 0.000 0.568 21 A N 0.774 123.298 122.820 -0.493 0.000 1.908 21 A HA -0.113 4.206 4.320 -0.001 0.000 0.218 21 A C 2.749 180.253 177.584 -0.134 0.000 1.181 21 A CA 1.602 53.426 52.037 -0.356 0.000 0.627 21 A CB -1.003 17.883 19.000 -0.190 0.000 0.818 21 A HN 0.448 nan 8.150 nan 0.000 0.445 22 G N -0.798 107.940 108.800 -0.104 0.000 2.422 22 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.218 22 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.218 22 G C 1.498 176.392 174.900 -0.011 0.000 1.146 22 G CA 1.093 46.176 45.100 -0.027 0.000 0.769 22 G HN 0.665 nan 8.290 nan 0.000 0.547 23 E N -0.706 119.462 120.200 -0.054 0.000 2.152 23 E HA -0.044 4.305 4.350 -0.001 0.000 0.192 23 E C 1.974 178.654 176.600 0.135 0.000 0.983 23 E CA 0.321 56.732 56.400 0.019 0.000 0.818 23 E CB -0.186 29.511 29.700 -0.005 0.000 0.758 23 E HN 0.727 nan 8.360 nan 0.000 0.467 24 Y N -0.544 119.686 120.300 -0.117 0.000 2.263 24 Y HA -0.043 4.506 4.550 -0.001 0.000 0.292 24 Y C 2.491 178.371 175.900 -0.033 0.000 1.130 24 Y CA 0.149 58.162 58.100 -0.144 0.000 1.179 24 Y CB -0.072 38.260 38.460 -0.213 0.000 0.998 24 Y HN 0.209 nan 8.280 nan 0.000 0.532 25 G N 0.307 109.208 108.800 0.168 0.000 2.440 25 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.218 25 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.218 25 G C 1.797 176.746 174.900 0.082 0.000 1.154 25 G CA 1.009 46.184 45.100 0.124 0.000 0.767 25 G HN 0.434 nan 8.290 nan 0.000 0.552 26 A N 0.265 123.135 122.820 0.083 0.000 1.968 26 A HA 0.103 4.423 4.320 -0.001 0.000 0.217 26 A C 2.119 179.747 177.584 0.074 0.000 1.169 26 A CA 1.797 53.882 52.037 0.079 0.000 0.638 26 A CB -0.293 18.752 19.000 0.074 0.000 0.812 26 A HN 0.482 nan 8.150 nan 0.000 0.446 27 E N -0.010 120.240 120.200 0.084 0.000 2.107 27 E HA -0.057 4.292 4.350 -0.001 0.000 0.191 27 E C 2.056 178.670 176.600 0.023 0.000 0.982 27 E CA 0.828 57.274 56.400 0.076 0.000 0.809 27 E CB -0.187 29.570 29.700 0.095 0.000 0.756 27 E HN 0.523 nan 8.360 nan 0.000 0.459 28 A N 0.982 123.809 122.820 0.012 0.000 1.969 28 A HA -0.093 4.226 4.320 -0.001 0.000 0.218 28 A C 2.145 179.666 177.584 -0.105 0.000 1.169 28 A CA 0.750 52.771 52.037 -0.026 0.000 0.635 28 A CB -0.477 18.529 19.000 0.011 0.000 0.810 28 A HN 0.274 nan 8.150 nan 0.000 0.445 29 L N -0.885 120.254 121.223 -0.140 0.000 2.017 29 L HA -0.201 4.138 4.340 -0.001 0.000 0.208 29 L C 2.667 179.214 176.870 -0.538 0.000 1.073 29 L CA 1.906 56.505 54.840 -0.402 0.000 0.745 29 L CB -0.510 41.403 42.059 -0.242 0.000 0.894 29 L HN 0.581 nan 8.230 nan 0.000 0.432 30 E N 0.313 120.436 120.200 -0.130 0.000 2.153 30 E HA -0.236 4.113 4.350 -0.001 0.000 0.194 30 E C 2.326 178.928 176.600 0.004 0.000 0.988 30 E CA 1.067 57.505 56.400 0.063 0.000 0.811 30 E CB 0.127 29.919 29.700 0.154 0.000 0.746 30 E HN 0.347 nan 8.360 nan 0.000 0.466 31 R N -0.165 120.306 120.500 -0.048 0.000 2.092 31 R HA -0.074 4.265 4.340 -0.001 0.000 0.231 31 R C 2.484 178.764 176.300 -0.032 0.000 1.119 31 R CA 1.422 57.499 56.100 -0.039 0.000 0.970 31 R CB -0.246 30.027 30.300 -0.045 0.000 0.864 31 R HN 0.325 nan 8.270 nan 0.000 0.440 32 M N -0.004 119.552 119.600 -0.073 0.000 2.086 32 M HA -0.149 4.331 4.480 -0.001 0.000 0.261 32 M C 1.226 177.571 176.300 0.076 0.000 1.067 32 M CA 1.784 57.098 55.300 0.022 0.000 1.116 32 M CB 0.021 32.511 32.600 -0.184 0.000 1.348 32 M HN 0.016 nan 8.290 nan 0.000 0.407 33 F N 0.358 120.362 119.950 0.090 0.000 2.293 33 F HA -0.080 4.447 4.527 0.001 0.000 0.300 33 F C 1.971 177.796 175.800 0.043 0.000 1.086 33 F CA 0.959 59.002 58.000 0.071 0.000 1.375 33 F CB -0.883 38.134 39.000 0.029 0.000 1.045 33 F HN 0.165 nan 8.300 nan 0.000 0.516 34 L N -1.760 119.561 121.223 0.164 0.000 2.202 34 L HA -0.055 4.285 4.340 -0.001 0.000 0.205 34 L C 2.241 179.085 176.870 -0.043 0.000 1.083 34 L CA 0.764 55.639 54.840 0.059 0.000 0.790 34 L CB -0.523 41.548 42.059 0.019 0.000 0.942 34 L HN -0.033 nan 8.230 nan 0.000 0.452 35 S N -0.806 114.798 115.700 -0.159 0.000 2.439 35 S HA 0.116 4.585 4.470 -0.001 0.000 0.224 35 S C 0.429 174.634 174.600 -0.657 0.000 1.029 35 S CA 0.561 58.463 58.200 -0.498 0.000 0.946 35 S CB 0.137 62.844 63.200 -0.821 0.000 0.797 35 S HN 0.195 nan 8.310 nan 0.000 0.504 36 F N 1.437 121.443 119.950 0.094 0.000 2.660 36 F HA 0.358 4.884 4.527 -0.001 0.000 0.352 36 F C -2.162 173.722 175.800 0.141 0.000 1.257 36 F CA -2.027 56.035 58.000 0.103 0.000 1.200 36 F CB 1.471 40.530 39.000 0.097 0.000 1.473 36 F HN -0.026 nan 8.300 nan 0.000 0.561 37 P HA -0.138 nan 4.420 nan 0.000 0.225 37 P C 1.571 178.996 177.300 0.210 0.000 1.148 37 P CA 1.294 64.516 63.100 0.203 0.000 0.779 37 P CB -0.247 31.527 31.700 0.122 0.000 0.780 38 T N -3.356 111.328 114.554 0.217 0.000 3.035 38 T HA -0.098 4.251 4.350 -0.001 0.000 0.268 38 T C 1.630 176.477 174.700 0.244 0.000 1.109 38 T CA 1.667 63.875 62.100 0.181 0.000 1.119 38 T CB -1.626 67.339 68.868 0.161 0.000 0.900 38 T HN 0.243 nan 8.240 nan 0.000 0.503 39 T N -0.203 114.561 114.554 0.350 0.000 3.035 39 T HA 0.124 4.473 4.350 -0.001 0.000 0.268 39 T C 1.716 176.773 174.700 0.595 0.000 1.109 39 T CA 0.325 62.721 62.100 0.494 0.000 1.119 39 T CB -0.406 68.733 68.868 0.451 0.000 0.900 39 T HN 0.408 nan 8.240 nan 0.000 0.503 40 K N 1.444 122.092 120.400 0.413 0.000 2.442 40 K HA -0.034 4.285 4.320 -0.001 0.000 0.198 40 K C 2.409 179.107 176.600 0.164 0.000 1.042 40 K CA 1.423 57.856 56.287 0.243 0.000 0.958 40 K CB -0.332 32.205 32.500 0.063 0.000 0.766 40 K HN 0.663 nan 8.250 nan 0.000 0.474 41 T N -2.094 112.501 114.554 0.068 0.000 3.072 41 T HA -0.110 4.240 4.350 -0.001 0.000 0.266 41 T C 1.337 175.858 174.700 -0.298 0.000 1.127 41 T CA 0.745 62.757 62.100 -0.146 0.000 1.107 41 T CB -0.229 68.471 68.868 -0.279 0.000 0.910 41 T HN 0.178 nan 8.240 nan 0.000 0.513 42 Y N -0.165 120.147 120.300 0.021 0.000 2.462 42 Y HA 0.446 4.996 4.550 0.000 0.000 0.261 42 Y C 0.360 176.003 175.900 -0.429 0.000 1.146 42 Y CA -1.007 56.964 58.100 -0.215 0.000 1.283 42 Y CB 0.254 38.512 38.460 -0.337 0.000 1.090 42 Y HN 0.235 nan 8.280 nan 0.000 0.526 43 F N 0.792 120.768 119.950 0.044 0.000 2.679 43 F HA 0.354 4.880 4.527 -0.001 0.000 0.354 43 F C -1.881 173.878 175.800 -0.069 0.000 1.423 43 F CA -2.080 55.820 58.000 -0.166 0.000 1.141 43 F CB 0.691 39.432 39.000 -0.432 0.000 1.168 43 F HN -0.107 nan 8.300 nan 0.000 0.530 44 P HA -0.118 nan 4.420 nan 0.000 0.236 44 P C 0.933 178.354 177.300 0.201 0.000 1.177 44 P CA 1.244 64.427 63.100 0.139 0.000 0.773 44 P CB -0.090 31.654 31.700 0.074 0.000 0.878 45 H N -2.683 116.434 119.070 0.078 0.000 2.551 45 H HA 0.287 4.842 4.556 -0.001 0.000 0.271 45 H C 0.020 175.547 175.328 0.333 0.000 0.984 45 H CA -0.843 55.293 56.048 0.146 0.000 1.164 45 H CB -1.000 28.834 29.762 0.120 0.000 1.437 45 H HN 0.105 nan 8.280 nan 0.000 0.550 46 F N 1.405 121.208 119.950 -0.246 0.000 2.458 46 F HA 0.191 4.716 4.527 -0.002 0.000 0.330 46 F C 0.327 176.045 175.800 -0.137 0.000 1.082 46 F CA -1.419 56.438 58.000 -0.237 0.000 0.995 46 F CB 1.638 40.477 39.000 -0.269 0.000 1.170 46 F HN -0.032 nan 8.300 nan 0.000 0.478 47 D N 3.568 123.945 120.400 -0.037 0.000 2.338 47 D HA 0.136 4.775 4.640 -0.001 0.000 0.255 47 D C 0.075 176.344 176.300 -0.051 0.000 1.237 47 D CA 0.343 54.313 54.000 -0.050 0.000 0.883 47 D CB 0.571 41.322 40.800 -0.082 0.000 1.087 47 D HN 0.409 nan 8.370 nan 0.000 0.485 48 L N 2.981 124.170 121.223 -0.057 0.000 2.848 48 L HA 0.146 4.486 4.340 -0.001 0.000 0.240 48 L C 0.721 177.578 176.870 -0.022 0.000 1.232 48 L CA -0.382 54.399 54.840 -0.099 0.000 1.031 48 L CB -0.343 41.539 42.059 -0.296 0.000 1.338 48 L HN 0.280 nan 8.230 nan 0.000 0.509 49 S N -2.452 113.248 115.700 -0.000 0.000 2.632 49 S HA 0.173 4.643 4.470 -0.001 0.000 0.267 49 S C -0.052 174.596 174.600 0.080 0.000 1.276 49 S CA -0.639 57.587 58.200 0.045 0.000 0.998 49 S CB 0.936 64.154 63.200 0.029 0.000 0.953 49 S HN 0.305 nan 8.310 nan 0.000 0.547 50 H N 0.526 119.608 119.070 0.020 0.000 3.107 50 H HA 0.373 4.928 4.556 -0.001 0.000 0.301 50 H C 1.501 176.840 175.328 0.020 0.000 0.981 50 H CA 1.376 57.442 56.048 0.030 0.000 1.443 50 H CB -0.465 29.312 29.762 0.024 0.000 1.479 50 H HN 1.204 nan 8.280 nan 0.000 0.564 51 G N 3.471 112.001 108.800 -0.450 0.000 2.141 51 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.242 51 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.242 51 G C 0.366 175.155 174.900 -0.184 0.000 0.982 51 G CA 0.397 45.238 45.100 -0.432 0.000 0.662 51 G HN 1.091 nan 8.290 nan 0.000 0.527 52 S N -0.300 115.332 115.700 -0.114 0.000 2.572 52 S HA 0.654 5.124 4.470 -0.001 0.000 0.279 52 S C 1.793 176.330 174.600 -0.105 0.000 1.341 52 S CA 0.555 58.696 58.200 -0.099 0.000 1.043 52 S CB 1.737 64.879 63.200 -0.098 0.000 0.887 52 S HN 1.740 nan 8.310 nan 0.000 0.516 53 A N 2.137 124.891 122.820 -0.110 0.000 1.972 53 A HA -0.099 4.220 4.320 -0.001 0.000 0.219 53 A C 2.320 179.820 177.584 -0.140 0.000 1.169 53 A CA 1.608 53.584 52.037 -0.101 0.000 0.635 53 A CB -0.974 17.973 19.000 -0.089 0.000 0.810 53 A HN 0.942 nan 8.150 nan 0.000 0.446 54 Q N -0.685 118.957 119.800 -0.264 0.000 2.050 54 Q HA -0.127 4.212 4.340 -0.001 0.000 0.202 54 Q C 2.145 177.963 176.000 -0.302 0.000 0.980 54 Q CA 1.850 57.343 55.803 -0.516 0.000 0.840 54 Q CB -0.288 27.830 28.738 -1.033 0.000 0.898 54 Q HN 0.486 nan 8.270 nan 0.000 0.424 55 V N 0.956 120.799 119.914 -0.120 0.000 2.358 55 V HA -0.244 3.876 4.120 -0.001 0.000 0.246 55 V C 1.993 178.163 176.094 0.127 0.000 1.047 55 V CA 1.691 64.070 62.300 0.130 0.000 1.035 55 V CB -0.363 31.547 31.823 0.145 0.000 0.658 55 V HN 0.291 nan 8.190 nan 0.000 0.452 56 K N 0.159 120.584 120.400 0.041 0.000 2.097 56 K HA -0.104 4.216 4.320 -0.001 0.000 0.206 56 K C 2.252 178.887 176.600 0.058 0.000 1.049 56 K CA 1.405 57.714 56.287 0.037 0.000 0.933 56 K CB -0.635 31.861 32.500 -0.007 0.000 0.717 56 K HN 0.553 nan 8.250 nan 0.000 0.442 57 G N 0.554 109.387 108.800 0.054 0.000 2.459 57 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.217 57 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.217 57 G C 1.334 176.338 174.900 0.173 0.000 1.183 57 G CA 1.257 46.407 45.100 0.084 0.000 0.776 57 G HN 0.332 nan 8.290 nan 0.000 0.552 58 H N 0.790 119.945 119.070 0.141 0.000 2.389 58 H HA 0.038 4.595 4.556 0.000 0.000 0.299 58 H C 2.699 178.136 175.328 0.181 0.000 1.081 58 H CA 1.625 57.817 56.048 0.239 0.000 1.345 58 H CB -0.580 29.436 29.762 0.423 0.000 1.393 58 H HN 0.244 nan 8.280 nan 0.000 0.520 59 G N 0.388 109.262 108.800 0.122 0.000 2.469 59 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.219 59 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.219 59 G C 1.736 176.658 174.900 0.036 0.000 1.150 59 G CA 0.946 46.080 45.100 0.056 0.000 0.763 59 G HN 0.437 nan 8.290 nan 0.000 0.561 60 K N 0.386 120.812 120.400 0.044 0.000 2.057 60 K HA -0.033 4.286 4.320 -0.001 0.000 0.206 60 K C 2.493 179.119 176.600 0.044 0.000 1.050 60 K CA 1.206 57.519 56.287 0.043 0.000 0.935 60 K CB -0.137 32.386 32.500 0.040 0.000 0.715 60 K HN 0.215 nan 8.250 nan 0.000 0.439 61 K N 0.063 120.477 120.400 0.023 0.000 2.097 61 K HA -0.079 4.240 4.320 -0.001 0.000 0.205 61 K C 1.955 178.551 176.600 -0.006 0.000 1.050 61 K CA 1.133 57.432 56.287 0.020 0.000 0.938 61 K CB 0.070 32.587 32.500 0.029 0.000 0.718 61 K HN -0.025 nan 8.250 nan 0.000 0.442 62 V N 1.250 121.118 119.914 -0.077 0.000 2.358 62 V HA -0.238 3.881 4.120 -0.001 0.000 0.246 62 V C 2.291 178.432 176.094 0.079 0.000 1.047 62 V CA 2.044 64.328 62.300 -0.026 0.000 1.035 62 V CB -0.552 31.236 31.823 -0.057 0.000 0.658 62 V HN 0.353 nan 8.190 nan 0.000 0.452 63 A N -0.307 122.592 122.820 0.131 0.000 1.933 63 A HA -0.235 4.085 4.320 -0.001 0.000 0.218 63 A C 1.951 179.697 177.584 0.270 0.000 1.175 63 A CA 1.965 54.162 52.037 0.268 0.000 0.628 63 A CB -0.536 18.598 19.000 0.223 0.000 0.814 63 A HN 0.533 nan 8.150 nan 0.000 0.444 64 D N -0.131 120.367 120.400 0.163 0.000 2.183 64 D HA 0.048 4.687 4.640 -0.001 0.000 0.203 64 D C 2.151 178.523 176.300 0.120 0.000 0.969 64 D CA 1.249 55.337 54.000 0.147 0.000 0.842 64 D CB -0.268 40.593 40.800 0.101 0.000 0.957 64 D HN 0.420 nan 8.370 nan 0.000 0.484 65 A N 0.347 123.222 122.820 0.092 0.000 1.929 65 A HA -0.053 4.266 4.320 -0.001 0.000 0.216 65 A C 2.271 179.870 177.584 0.025 0.000 1.176 65 A CA 0.684 52.757 52.037 0.060 0.000 0.628 65 A CB -0.562 18.470 19.000 0.053 0.000 0.816 65 A HN 0.198 nan 8.150 nan 0.000 0.444 66 L N -0.873 120.354 121.223 0.006 0.000 2.156 66 L HA -0.100 4.239 4.340 -0.001 0.000 0.208 66 L C 2.648 179.359 176.870 -0.264 0.000 1.095 66 L CA 1.456 56.208 54.840 -0.148 0.000 0.770 66 L CB -0.685 41.213 42.059 -0.269 0.000 0.914 66 L HN 0.307 nan 8.230 nan 0.000 0.439 67 T N -0.581 113.957 114.554 -0.028 0.000 2.777 67 T HA -0.171 4.179 4.350 -0.001 0.000 0.266 67 T C 1.724 176.456 174.700 0.053 0.000 1.040 67 T CA 1.575 63.725 62.100 0.084 0.000 1.141 67 T CB -0.275 68.800 68.868 0.345 0.000 0.868 67 T HN 0.261 nan 8.240 nan 0.000 0.444 68 N N 1.604 120.361 118.700 0.094 0.000 2.104 68 N HA -0.062 4.678 4.740 -0.001 0.000 0.190 68 N C 1.882 177.498 175.510 0.176 0.000 1.024 68 N CA 1.686 54.832 53.050 0.160 0.000 0.853 68 N CB -0.489 38.072 38.487 0.123 0.000 1.008 68 N HN 0.374 nan 8.380 nan 0.000 0.424 69 A N -0.147 122.729 122.820 0.094 0.000 1.930 69 A HA -0.008 4.312 4.320 -0.001 0.000 0.217 69 A C 2.473 180.147 177.584 0.150 0.000 1.175 69 A CA 1.362 53.478 52.037 0.131 0.000 0.627 69 A CB -0.752 18.303 19.000 0.093 0.000 0.815 69 A HN 0.168 nan 8.150 nan 0.000 0.443 70 V N -0.060 119.854 119.914 0.001 0.000 2.343 70 V HA -0.253 3.866 4.120 -0.001 0.000 0.247 70 V C 3.026 179.059 176.094 -0.103 0.000 1.051 70 V CA 1.911 64.099 62.300 -0.186 0.000 1.036 70 V CB -1.128 30.457 31.823 -0.396 0.000 0.654 70 V HN 0.599 nan 8.190 nan 0.000 0.451 71 A N -1.470 121.302 122.820 -0.079 0.000 2.019 71 A HA -0.168 4.152 4.320 -0.001 0.000 0.219 71 A C 1.542 178.890 177.584 -0.393 0.000 1.164 71 A CA 1.290 53.199 52.037 -0.214 0.000 0.644 71 A CB -0.424 18.435 19.000 -0.235 0.000 0.805 71 A HN 0.717 nan 8.150 nan 0.000 0.449 72 H N -1.278 117.798 119.070 0.009 0.000 2.534 72 H HA 0.235 4.791 4.556 -0.001 0.000 0.250 72 H C 0.957 176.299 175.328 0.022 0.000 1.256 72 H CA 0.019 56.075 56.048 0.014 0.000 1.000 72 H CB 0.468 30.238 29.762 0.014 0.000 1.801 72 H HN 0.209 nan 8.280 nan 0.000 0.569 73 V N 0.447 120.409 119.914 0.080 0.000 2.759 73 V HA -0.153 3.967 4.120 -0.001 0.000 0.256 73 V C 1.332 177.472 176.094 0.077 0.000 1.080 73 V CA 1.685 64.042 62.300 0.095 0.000 1.101 73 V CB 0.082 31.926 31.823 0.036 0.000 0.698 73 V HN 0.428 nan 8.190 nan 0.000 0.477 74 D N -0.245 120.192 120.400 0.060 0.000 2.363 74 D HA -0.009 4.630 4.640 -0.001 0.000 0.220 74 D C 0.506 176.838 176.300 0.053 0.000 0.994 74 D CA 0.893 54.921 54.000 0.047 0.000 0.890 74 D CB 0.308 41.130 40.800 0.036 0.000 0.906 74 D HN 0.546 nan 8.370 nan 0.000 0.530 75 D N -0.569 119.876 120.400 0.076 0.000 3.007 75 D HA 0.144 4.784 4.640 -0.001 0.000 0.363 75 D C 1.284 177.611 176.300 0.045 0.000 1.474 75 D CA -0.085 53.950 54.000 0.059 0.000 0.767 75 D CB 0.122 40.970 40.800 0.081 0.000 1.227 75 D HN -0.183 nan 8.370 nan 0.000 0.471 76 M N 0.272 119.896 119.600 0.040 0.000 2.156 76 M HA 0.036 4.515 4.480 -0.001 0.000 0.264 76 M C -0.819 175.470 176.300 -0.019 0.000 1.067 76 M CA 1.223 56.535 55.300 0.019 0.000 1.131 76 M CB -0.889 31.715 32.600 0.007 0.000 1.368 76 M HN 0.120 nan 8.290 nan 0.000 0.416 77 P HA -0.178 nan 4.420 nan 0.000 0.215 77 P C 0.473 177.755 177.300 -0.030 0.000 1.163 77 P CA 1.792 64.873 63.100 -0.032 0.000 0.894 77 P CB -0.431 31.253 31.700 -0.026 0.000 0.791 78 N N -0.702 117.980 118.700 -0.030 0.000 2.270 78 N HA -0.021 4.718 4.740 -0.001 0.000 0.181 78 N C 1.851 177.318 175.510 -0.071 0.000 1.016 78 N CA 1.113 54.139 53.050 -0.042 0.000 0.870 78 N CB -0.570 37.892 38.487 -0.041 0.000 0.979 78 N HN 0.093 nan 8.380 nan 0.000 0.431 79 A N 0.302 123.070 122.820 -0.087 0.000 1.929 79 A HA 0.059 4.379 4.320 -0.001 0.000 0.216 79 A C 1.538 179.078 177.584 -0.073 0.000 1.176 79 A CA 0.868 52.820 52.037 -0.141 0.000 0.628 79 A CB -0.274 18.654 19.000 -0.121 0.000 0.816 79 A HN 0.210 nan 8.150 nan 0.000 0.444 80 L N -0.275 120.923 121.223 -0.042 0.000 2.728 80 L HA 0.132 4.472 4.340 -0.001 0.000 0.235 80 L C 2.080 178.944 176.870 -0.010 0.000 1.197 80 L CA 0.197 55.024 54.840 -0.022 0.000 0.992 80 L CB 0.064 42.100 42.059 -0.037 0.000 1.263 80 L HN 0.398 nan 8.230 nan 0.000 0.484 81 S N 0.956 116.647 115.700 -0.014 0.000 2.359 81 S HA -0.221 4.248 4.470 -0.001 0.000 0.224 81 S C 2.227 176.838 174.600 0.019 0.000 1.035 81 S CA 1.713 59.912 58.200 -0.003 0.000 1.018 81 S CB 0.136 63.332 63.200 -0.007 0.000 0.876 81 S HN 0.551 nan 8.310 nan 0.000 0.448 82 A N 0.867 123.702 122.820 0.024 0.000 1.933 82 A HA 0.004 4.323 4.320 -0.001 0.000 0.218 82 A C 2.082 179.708 177.584 0.071 0.000 1.175 82 A CA 1.411 53.474 52.037 0.043 0.000 0.628 82 A CB -0.714 18.309 19.000 0.038 0.000 0.814 82 A HN 0.514 nan 8.150 nan 0.000 0.444 83 L N 0.565 121.841 121.223 0.088 0.000 2.109 83 L HA -0.076 4.264 4.340 -0.001 0.000 0.207 83 L C 2.809 179.812 176.870 0.221 0.000 1.086 83 L CA 2.307 57.254 54.840 0.177 0.000 0.760 83 L CB -0.600 41.546 42.059 0.144 0.000 0.910 83 L HN 0.521 nan 8.230 nan 0.000 0.437 84 S N -1.827 113.926 115.700 0.088 0.000 2.406 84 S HA -0.120 4.349 4.470 -0.001 0.000 0.228 84 S C 1.623 176.227 174.600 0.007 0.000 1.020 84 S CA 0.843 59.075 58.200 0.054 0.000 0.965 84 S CB -0.412 62.780 63.200 -0.014 0.000 0.798 84 S HN 0.381 nan 8.310 nan 0.000 0.488 85 D N 1.604 122.003 120.400 -0.003 0.000 2.117 85 D HA -0.009 4.631 4.640 -0.001 0.000 0.198 85 D C 1.851 178.109 176.300 -0.070 0.000 0.982 85 D CA 0.696 54.660 54.000 -0.060 0.000 0.828 85 D CB -0.388 40.464 40.800 0.086 0.000 0.967 85 D HN 0.327 nan 8.370 nan 0.000 0.464 86 L N 0.243 121.478 121.223 0.021 0.000 2.093 86 L HA -0.121 4.218 4.340 -0.001 0.000 0.208 86 L C 1.861 178.662 176.870 -0.115 0.000 1.085 86 L CA 1.858 56.682 54.840 -0.026 0.000 0.755 86 L CB -0.408 41.639 42.059 -0.019 0.000 0.904 86 L HN 0.009 nan 8.230 nan 0.000 0.435 87 H N -1.176 117.886 119.070 -0.013 0.000 2.470 87 H HA 0.185 4.741 4.556 -0.000 0.000 0.289 87 H C 2.110 177.302 175.328 -0.226 0.000 1.033 87 H CA 1.065 57.127 56.048 0.022 0.000 1.331 87 H CB -0.054 29.855 29.762 0.245 0.000 1.414 87 H HN 0.467 nan 8.280 nan 0.000 0.545 88 A N -0.097 122.544 122.820 -0.298 0.000 1.930 88 A HA -0.093 4.226 4.320 -0.001 0.000 0.215 88 A C 1.329 178.579 177.584 -0.556 0.000 1.176 88 A CA 1.248 52.810 52.037 -0.792 0.000 0.632 88 A CB -0.001 18.519 19.000 -0.800 0.000 0.819 88 A HN 0.390 nan 8.150 nan 0.000 0.445 89 H N -1.535 117.432 119.070 -0.172 0.000 2.729 89 H HA 0.248 4.804 4.556 -0.001 0.000 0.263 89 H C 1.291 176.550 175.328 -0.115 0.000 0.961 89 H CA 0.812 56.782 56.048 -0.129 0.000 1.217 89 H CB 0.499 30.215 29.762 -0.077 0.000 1.447 89 H HN 0.301 nan 8.280 nan 0.000 0.496 90 K N 0.159 120.548 120.400 -0.018 0.000 2.353 90 K HA 0.244 4.564 4.320 -0.001 0.000 0.206 90 K C 2.167 178.714 176.600 -0.089 0.000 1.191 90 K CA 0.062 56.322 56.287 -0.044 0.000 0.897 90 K CB 0.153 32.625 32.500 -0.046 0.000 1.283 90 K HN 0.099 nan 8.250 nan 0.000 0.477 91 L N 0.573 121.715 121.223 -0.134 0.000 2.068 91 L HA 0.074 4.414 4.340 -0.001 0.000 0.204 91 L C 0.083 176.920 176.870 -0.055 0.000 1.076 91 L CA 0.360 55.120 54.840 -0.133 0.000 0.753 91 L CB -0.283 41.635 42.059 -0.236 0.000 0.910 91 L HN 0.162 nan 8.230 nan 0.000 0.439 92 R N -0.285 120.166 120.500 -0.081 0.000 3.152 92 R HA -0.116 4.223 4.340 -0.001 0.000 0.252 92 R C -0.900 175.484 176.300 0.140 0.000 0.930 92 R CA -0.147 55.908 56.100 -0.075 0.000 0.642 92 R CB -2.041 28.228 30.300 -0.052 0.000 1.205 92 R HN 0.029 nan 8.270 nan 0.000 0.452 93 V N 1.288 121.314 119.914 0.186 0.000 2.555 93 V HA 0.019 4.138 4.120 -0.001 0.000 0.286 93 V C 1.181 177.435 176.094 0.266 0.000 1.044 93 V CA -0.236 62.047 62.300 -0.030 0.000 1.026 93 V CB 1.268 32.947 31.823 -0.239 0.000 0.981 93 V HN 0.323 nan 8.190 nan 0.000 0.480 94 D N 6.627 127.169 120.400 0.236 0.000 2.493 94 D HA 0.024 4.664 4.640 -0.001 0.000 0.240 94 D C -1.536 174.879 176.300 0.192 0.000 1.142 94 D CA -1.107 53.044 54.000 0.252 0.000 0.872 94 D CB 1.814 42.757 40.800 0.239 0.000 1.173 94 D HN 0.275 nan 8.370 nan 0.000 0.467 95 P HA -0.178 nan 4.420 nan 0.000 0.218 95 P C 1.430 178.812 177.300 0.136 0.000 1.146 95 P CA 0.416 63.550 63.100 0.057 0.000 0.820 95 P CB 0.236 31.821 31.700 -0.192 0.000 0.778 96 V N -0.235 119.724 119.914 0.075 0.000 2.759 96 V HA -0.169 3.951 4.120 -0.001 0.000 0.256 96 V C 1.674 177.775 176.094 0.012 0.000 1.080 96 V CA 1.767 64.086 62.300 0.032 0.000 1.101 96 V CB -0.936 30.901 31.823 0.024 0.000 0.698 96 V HN 0.169 nan 8.190 nan 0.000 0.477 97 N N -0.703 118.000 118.700 0.005 0.000 2.463 97 N HA -0.013 4.727 4.740 -0.001 0.000 0.181 97 N C 1.506 176.905 175.510 -0.185 0.000 1.078 97 N CA 0.952 53.937 53.050 -0.109 0.000 0.902 97 N CB -0.072 38.306 38.487 -0.183 0.000 0.970 97 N HN 0.520 nan 8.380 nan 0.000 0.451 98 F N 1.932 121.815 119.950 -0.111 0.000 2.259 98 F HA 0.008 4.535 4.527 -0.001 0.000 0.298 98 F C 2.271 178.012 175.800 -0.097 0.000 1.088 98 F CA 0.898 58.830 58.000 -0.114 0.000 1.358 98 F CB 0.080 38.987 39.000 -0.155 0.000 1.040 98 F HN -0.093 nan 8.300 nan 0.000 0.505 99 K N 0.190 120.629 120.400 0.066 0.000 2.148 99 K HA -0.079 4.241 4.320 -0.001 0.000 0.204 99 K C 1.922 178.491 176.600 -0.053 0.000 1.050 99 K CA 1.049 57.337 56.287 0.002 0.000 0.942 99 K CB -0.279 32.200 32.500 -0.035 0.000 0.724 99 K HN 0.321 nan 8.250 nan 0.000 0.446 100 L N 0.421 121.550 121.223 -0.156 0.000 2.109 100 L HA -0.118 4.222 4.340 -0.001 0.000 0.207 100 L C 2.334 179.174 176.870 -0.052 0.000 1.086 100 L CA 0.399 55.057 54.840 -0.302 0.000 0.760 100 L CB -0.322 41.437 42.059 -0.499 0.000 0.910 100 L HN 0.126 nan 8.230 nan 0.000 0.437 101 L N -0.759 120.440 121.223 -0.040 0.000 2.156 101 L HA -0.069 4.271 4.340 -0.001 0.000 0.208 101 L C 2.520 179.416 176.870 0.042 0.000 1.095 101 L CA 1.497 56.335 54.840 -0.004 0.000 0.770 101 L CB -0.350 41.672 42.059 -0.062 0.000 0.914 101 L HN 0.043 nan 8.230 nan 0.000 0.439 102 S N -1.172 114.563 115.700 0.059 0.000 2.368 102 S HA -0.251 4.218 4.470 -0.001 0.000 0.225 102 S C 1.972 176.652 174.600 0.134 0.000 1.030 102 S CA 1.348 59.601 58.200 0.089 0.000 0.999 102 S CB -0.666 62.583 63.200 0.081 0.000 0.844 102 S HN 0.679 nan 8.310 nan 0.000 0.459 103 H N 0.031 119.142 119.070 0.067 0.000 2.353 103 H HA -0.083 4.473 4.556 -0.001 0.000 0.300 103 H C 1.823 177.222 175.328 0.119 0.000 1.090 103 H CA 1.632 57.745 56.048 0.110 0.000 1.327 103 H CB -0.262 29.569 29.762 0.116 0.000 1.383 103 H HN 0.394 nan 8.280 nan 0.000 0.508 104 C N 0.525 119.837 119.300 0.019 0.000 2.468 104 C HA -0.026 4.433 4.460 -0.001 0.000 0.277 104 C C 2.789 177.745 174.990 -0.057 0.000 1.400 104 C CA -0.031 58.957 59.018 -0.050 0.000 1.770 104 C CB -0.922 26.853 27.740 0.057 0.000 1.905 104 C HN 0.459 nan 8.230 nan 0.000 0.519 105 L N -0.031 121.193 121.223 0.003 0.000 2.131 105 L HA 0.030 4.370 4.340 -0.001 0.000 0.206 105 L C 2.196 179.088 176.870 0.036 0.000 1.087 105 L CA 1.465 56.336 54.840 0.051 0.000 0.767 105 L CB -0.766 41.363 42.059 0.117 0.000 0.917 105 L HN 0.154 nan 8.230 nan 0.000 0.441 106 L N -1.457 119.780 121.223 0.024 0.000 2.046 106 L HA -0.161 4.179 4.340 -0.001 0.000 0.208 106 L C 2.404 179.160 176.870 -0.190 0.000 1.077 106 L CA 1.469 56.326 54.840 0.029 0.000 0.747 106 L CB -0.544 41.573 42.059 0.097 0.000 0.896 106 L HN 0.044 nan 8.230 nan 0.000 0.432 107 V N -1.333 118.419 119.914 -0.271 0.000 2.427 107 V HA -0.262 3.858 4.120 -0.001 0.000 0.248 107 V C 2.382 178.295 176.094 -0.302 0.000 1.051 107 V CA 2.077 64.180 62.300 -0.329 0.000 1.048 107 V CB -0.673 30.954 31.823 -0.327 0.000 0.666 107 V HN 0.493 nan 8.190 nan 0.000 0.456 108 T N 0.192 114.617 114.554 -0.215 0.000 2.812 108 T HA -0.089 4.260 4.350 -0.001 0.000 0.264 108 T C 1.861 176.410 174.700 -0.252 0.000 1.042 108 T CA 1.105 63.096 62.100 -0.181 0.000 1.140 108 T CB -0.229 68.574 68.868 -0.109 0.000 0.870 108 T HN 0.141 nan 8.240 nan 0.000 0.445 109 L N 1.436 122.512 121.223 -0.246 0.000 2.046 109 L HA 0.051 4.390 4.340 -0.001 0.000 0.208 109 L C 2.827 179.403 176.870 -0.491 0.000 1.077 109 L CA 1.561 56.253 54.840 -0.247 0.000 0.747 109 L CB -1.453 40.593 42.059 -0.020 0.000 0.896 109 L HN 0.234 nan 8.230 nan 0.000 0.432 110 A N -0.680 121.581 122.820 -0.931 0.000 1.917 110 A HA -0.204 4.115 4.320 -0.001 0.000 0.219 110 A C 2.370 179.593 177.584 -0.602 0.000 1.182 110 A CA 2.008 53.283 52.037 -1.269 0.000 0.633 110 A CB -0.864 17.393 19.000 -1.237 0.000 0.819 110 A HN 0.406 nan 8.150 nan 0.000 0.448 111 A N -2.705 119.830 122.820 -0.475 0.000 2.167 111 A HA 0.008 4.328 4.320 -0.001 0.000 0.214 111 A C 1.807 179.076 177.584 -0.524 0.000 1.151 111 A CA 1.133 52.906 52.037 -0.439 0.000 0.735 111 A CB -0.470 18.263 19.000 -0.445 0.000 0.802 111 A HN 0.672 nan 8.150 nan 0.000 0.467 112 H N -1.653 117.184 119.070 -0.388 0.000 3.058 112 H HA 0.327 4.882 4.556 -0.001 0.000 0.258 112 H C -0.187 175.017 175.328 -0.207 0.000 1.015 112 H CA 0.168 56.006 56.048 -0.350 0.000 1.210 112 H CB 0.555 29.931 29.762 -0.644 0.000 1.481 112 H HN 0.274 nan 8.280 nan 0.000 0.492 113 L N 3.394 124.574 121.223 -0.072 0.000 2.709 113 L HA 0.200 4.539 4.340 -0.001 0.000 0.236 113 L C -1.605 175.273 176.870 0.014 0.000 1.266 113 L CA -1.306 53.538 54.840 0.006 0.000 0.987 113 L CB 1.191 43.288 42.059 0.063 0.000 1.306 113 L HN -0.054 nan 8.230 nan 0.000 0.467 114 P HA -0.197 nan 4.420 nan 0.000 0.216 114 P C 1.348 178.681 177.300 0.054 0.000 1.150 114 P CA 1.326 64.429 63.100 0.005 0.000 0.837 114 P CB 0.498 32.187 31.700 -0.019 0.000 0.786 115 A N -0.498 122.352 122.820 0.051 0.000 2.072 115 A HA -0.058 4.262 4.320 -0.001 0.000 0.216 115 A C 1.895 179.525 177.584 0.076 0.000 1.156 115 A CA 1.095 53.166 52.037 0.056 0.000 0.701 115 A CB -0.644 18.380 19.000 0.041 0.000 0.816 115 A HN 0.110 nan 8.150 nan 0.000 0.458 116 E N -1.765 118.497 120.200 0.104 0.000 2.415 116 E HA 0.191 4.540 4.350 -0.001 0.000 0.197 116 E C -0.086 176.613 176.600 0.164 0.000 1.007 116 E CA -0.146 56.322 56.400 0.113 0.000 0.890 116 E CB 0.071 29.840 29.700 0.115 0.000 0.891 116 E HN 0.475 nan 8.360 nan 0.000 0.496 117 F N 2.757 122.717 119.950 0.017 0.000 2.640 117 F HA 0.138 4.665 4.527 -0.001 0.000 0.354 117 F C 0.337 176.163 175.800 0.043 0.000 1.213 117 F CA -0.555 57.456 58.000 0.019 0.000 1.314 117 F CB -0.518 38.467 39.000 -0.025 0.000 1.679 117 F HN -0.195 nan 8.300 nan 0.000 0.622 118 T N 1.030 115.563 114.554 -0.034 0.000 2.828 118 T HA 0.237 4.586 4.350 -0.001 0.000 0.290 118 T C -1.515 173.111 174.700 -0.123 0.000 1.019 118 T CA -1.549 60.527 62.100 -0.040 0.000 1.031 118 T CB 1.151 70.010 68.868 -0.015 0.000 1.001 118 T HN 0.111 nan 8.240 nan 0.000 0.531 119 P HA -0.157 nan 4.420 nan 0.000 0.216 119 P C 1.636 178.879 177.300 -0.096 0.000 1.157 119 P CA 1.943 65.000 63.100 -0.071 0.000 0.880 119 P CB -0.334 31.339 31.700 -0.044 0.000 0.791 120 A N -1.264 121.514 122.820 -0.070 0.000 2.014 120 A HA -0.084 4.235 4.320 -0.001 0.000 0.218 120 A C 2.271 179.818 177.584 -0.061 0.000 1.163 120 A CA 1.363 53.365 52.037 -0.058 0.000 0.652 120 A CB -1.387 17.591 19.000 -0.036 0.000 0.808 120 A HN 0.061 nan 8.150 nan 0.000 0.449 121 V N -0.968 118.896 119.914 -0.083 0.000 2.488 121 V HA -0.197 3.922 4.120 -0.001 0.000 0.246 121 V C 2.283 178.306 176.094 -0.118 0.000 1.046 121 V CA 1.855 64.111 62.300 -0.074 0.000 1.053 121 V CB -0.935 30.856 31.823 -0.054 0.000 0.679 121 V HN 0.846 nan 8.190 nan 0.000 0.458 122 H N 0.519 119.307 119.070 -0.470 0.000 2.319 122 H HA -0.219 4.337 4.556 -0.001 0.000 0.299 122 H C 2.269 177.489 175.328 -0.180 0.000 1.092 122 H CA 1.576 57.291 56.048 -0.555 0.000 1.302 122 H CB 0.119 29.444 29.762 -0.728 0.000 1.373 122 H HN 0.417 nan 8.280 nan 0.000 0.497 123 A N 0.037 122.827 122.820 -0.052 0.000 1.883 123 A HA -0.184 4.135 4.320 -0.001 0.000 0.217 123 A C 2.597 180.194 177.584 0.021 0.000 1.186 123 A CA 1.934 53.938 52.037 -0.057 0.000 0.624 123 A CB -0.802 18.150 19.000 -0.081 0.000 0.822 123 A HN 0.496 nan 8.150 nan 0.000 0.444 124 S N -0.367 115.347 115.700 0.023 0.000 2.383 124 S HA -0.016 4.453 4.470 -0.001 0.000 0.227 124 S C 1.803 176.473 174.600 0.117 0.000 1.026 124 S CA 1.235 59.466 58.200 0.051 0.000 0.981 124 S CB -0.378 62.835 63.200 0.021 0.000 0.818 124 S HN 0.486 nan 8.310 nan 0.000 0.472 125 L N 1.059 122.365 121.223 0.139 0.000 2.093 125 L HA -0.119 4.220 4.340 -0.001 0.000 0.208 125 L C 2.311 179.342 176.870 0.268 0.000 1.085 125 L CA 1.228 56.213 54.840 0.241 0.000 0.755 125 L CB -0.449 41.770 42.059 0.265 0.000 0.904 125 L HN 0.255 nan 8.230 nan 0.000 0.435 126 D N 0.192 120.724 120.400 0.220 0.000 2.144 126 D HA -0.229 4.410 4.640 -0.001 0.000 0.200 126 D C 2.203 178.576 176.300 0.121 0.000 0.978 126 D CA 1.235 55.347 54.000 0.187 0.000 0.833 126 D CB 0.168 41.074 40.800 0.177 0.000 0.961 126 D HN 0.032 nan 8.370 nan 0.000 0.470 127 K N -1.256 119.212 120.400 0.113 0.000 2.155 127 K HA -0.099 4.221 4.320 -0.001 0.000 0.203 127 K C 1.922 178.583 176.600 0.102 0.000 1.052 127 K CA 0.650 56.984 56.287 0.079 0.000 0.948 127 K CB -0.240 32.300 32.500 0.067 0.000 0.728 127 K HN 0.163 nan 8.250 nan 0.000 0.448 128 F N 1.213 121.165 119.950 0.003 0.000 2.163 128 F HA -0.051 4.476 4.527 -0.001 0.000 0.297 128 F C 1.442 177.225 175.800 -0.027 0.000 1.094 128 F CA 1.136 59.124 58.000 -0.020 0.000 1.290 128 F CB -0.117 38.870 39.000 -0.023 0.000 1.017 128 F HN -0.081 nan 8.300 nan 0.000 0.483 129 L N 0.003 121.139 121.223 -0.145 0.000 2.141 129 L HA -0.101 4.239 4.340 -0.001 0.000 0.209 129 L C 2.734 179.489 176.870 -0.191 0.000 1.094 129 L CA 0.942 55.632 54.840 -0.250 0.000 0.763 129 L CB -1.049 41.002 42.059 -0.013 0.000 0.908 129 L HN 0.266 nan 8.230 nan 0.000 0.437 130 A N -0.833 121.924 122.820 -0.105 0.000 1.969 130 A HA -0.147 4.172 4.320 -0.001 0.000 0.218 130 A C 2.497 179.988 177.584 -0.156 0.000 1.169 130 A CA 1.821 53.797 52.037 -0.100 0.000 0.635 130 A CB -0.394 18.576 19.000 -0.050 0.000 0.810 130 A HN 0.337 nan 8.150 nan 0.000 0.445 131 S N -0.526 115.070 115.700 -0.174 0.000 2.387 131 S HA -0.090 4.380 4.470 -0.001 0.000 0.226 131 S C 1.879 176.325 174.600 -0.256 0.000 1.026 131 S CA 1.246 59.339 58.200 -0.179 0.000 0.972 131 S CB -0.307 62.819 63.200 -0.122 0.000 0.814 131 S HN 0.335 nan 8.310 nan 0.000 0.477 132 V N 1.652 121.333 119.914 -0.387 0.000 2.343 132 V HA -0.157 3.963 4.120 -0.001 0.000 0.247 132 V C 2.413 178.324 176.094 -0.305 0.000 1.051 132 V CA 1.850 63.924 62.300 -0.376 0.000 1.036 132 V CB -0.861 30.650 31.823 -0.519 0.000 0.654 132 V HN 0.422 nan 8.190 nan 0.000 0.451 133 S N -0.406 115.123 115.700 -0.286 0.000 2.370 133 S HA -0.219 4.251 4.470 -0.001 0.000 0.226 133 S C 2.076 176.379 174.600 -0.494 0.000 1.033 133 S CA 2.023 59.994 58.200 -0.381 0.000 1.011 133 S CB -0.444 62.624 63.200 -0.219 0.000 0.852 133 S HN 0.678 nan 8.310 nan 0.000 0.457 134 T N 1.824 116.178 114.554 -0.332 0.000 2.788 134 T HA -0.036 4.314 4.350 -0.001 0.000 0.268 134 T C 1.883 176.420 174.700 -0.272 0.000 1.044 134 T CA 1.076 63.004 62.100 -0.287 0.000 1.139 134 T CB -0.293 68.460 68.868 -0.192 0.000 0.867 134 T HN 0.182 nan 8.240 nan 0.000 0.454 135 V N 1.300 121.068 119.914 -0.243 0.000 2.453 135 V HA 0.011 4.130 4.120 -0.001 0.000 0.247 135 V C 2.267 178.234 176.094 -0.212 0.000 1.048 135 V CA 1.210 63.397 62.300 -0.188 0.000 1.049 135 V CB -0.484 31.248 31.823 -0.152 0.000 0.672 135 V HN 0.459 nan 8.190 nan 0.000 0.457 136 L N -0.607 120.429 121.223 -0.311 0.000 2.552 136 L HA -0.037 4.302 4.340 -0.001 0.000 0.227 136 L C 2.076 178.741 176.870 -0.341 0.000 1.146 136 L CA 1.031 55.686 54.840 -0.308 0.000 0.858 136 L CB -0.396 41.415 42.059 -0.413 0.000 0.969 136 L HN 0.288 nan 8.230 nan 0.000 0.451 137 T N -2.090 112.168 114.554 -0.493 0.000 3.054 137 T HA 0.040 4.389 4.350 -0.001 0.000 0.255 137 T C 1.935 176.471 174.700 -0.273 0.000 1.035 137 T CA 0.208 61.931 62.100 -0.628 0.000 0.941 137 T CB 0.376 68.736 68.868 -0.847 0.000 1.026 137 T HN 0.104 nan 8.240 nan 0.000 0.533 138 S N 1.492 117.103 115.700 -0.148 0.000 2.382 138 S HA 0.007 4.476 4.470 -0.001 0.000 0.228 138 S C 1.488 176.087 174.600 -0.002 0.000 1.027 138 S CA 1.113 59.265 58.200 -0.079 0.000 0.991 138 S CB 0.014 63.171 63.200 -0.072 0.000 0.823 138 S HN 0.438 nan 8.310 nan 0.000 0.469 139 K N -0.394 120.030 120.400 0.041 0.000 2.576 139 K HA 0.242 4.562 4.320 -0.001 0.000 0.209 139 K C 0.392 177.035 176.600 0.071 0.000 1.049 139 K CA -0.155 56.154 56.287 0.037 0.000 1.140 139 K CB 0.198 32.677 32.500 -0.035 0.000 0.871 139 K HN 0.389 nan 8.250 nan 0.000 0.479 140 Y N 1.628 121.880 120.300 -0.081 0.000 2.314 140 Y HA -0.119 4.431 4.550 -0.000 0.000 0.293 140 Y C 1.105 177.015 175.900 0.016 0.000 1.129 140 Y CA 0.545 58.616 58.100 -0.047 0.000 1.201 140 Y CB 0.460 38.895 38.460 -0.043 0.000 0.999 140 Y HN 0.110 nan 8.280 nan 0.000 0.541 141 R N 0.000 120.597 120.500 0.162 0.000 2.786 141 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 141 R CA 0.000 56.164 56.100 0.107 0.000 0.921 141 R CB 0.000 30.356 30.300 0.093 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535