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 1hab_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.167 176.094 0.121 0.000 1.182 1 V CA 0.000 62.339 62.300 0.066 0.000 1.235 1 V CB 0.000 31.835 31.823 0.020 0.000 1.184 2 H N -0.821 118.229 119.070 -0.034 0.000 2.398 2 H HA 0.633 5.189 4.556 -0.001 0.000 0.279 2 H C -0.224 175.078 175.328 -0.043 0.000 1.114 2 H CA 0.808 56.836 56.048 -0.033 0.000 1.609 2 H CB 0.897 30.643 29.762 -0.027 0.000 1.460 2 H HN 0.606 nan 8.280 nan 0.000 0.608 3 L N 0.252 121.526 121.223 0.085 0.000 0.585 3 L HA -0.208 4.132 4.340 -0.001 0.000 0.356 3 L C 0.663 177.526 176.870 -0.011 0.000 0.973 3 L CA 1.219 56.058 54.840 -0.003 0.000 1.223 3 L CB -1.230 40.791 42.059 -0.065 0.000 0.012 3 L HN 0.727 nan 8.230 nan 0.000 0.091 4 T N -1.411 113.131 114.554 -0.021 0.000 2.880 4 T HA 0.762 5.111 4.350 -0.001 0.000 0.279 4 T C -1.900 172.774 174.700 -0.044 0.000 0.990 4 T CA -0.630 61.457 62.100 -0.021 0.000 0.938 4 T CB 1.894 70.754 68.868 -0.014 0.000 1.206 4 T HN 0.506 nan 8.240 nan 0.000 0.573 5 P HA -0.058 nan 4.420 nan 0.000 0.209 5 P C 1.634 178.908 177.300 -0.043 0.000 1.203 5 P CA 1.176 64.250 63.100 -0.044 0.000 0.916 5 P CB -0.264 31.417 31.700 -0.033 0.000 0.763 6 E N 0.764 120.945 120.200 -0.033 0.000 2.401 6 E HA -0.247 4.103 4.350 -0.001 0.000 0.204 6 E C 1.411 177.986 176.600 -0.041 0.000 1.036 6 E CA 1.382 57.764 56.400 -0.031 0.000 0.856 6 E CB -0.650 29.037 29.700 -0.023 0.000 0.770 6 E HN 0.399 nan 8.360 nan 0.000 0.527 7 E N 0.509 120.679 120.200 -0.050 0.000 2.033 7 E HA -0.069 4.281 4.350 -0.001 0.000 0.194 7 E C 1.882 178.426 176.600 -0.094 0.000 0.960 7 E CA 0.314 56.673 56.400 -0.069 0.000 0.842 7 E CB -0.127 29.536 29.700 -0.062 0.000 0.816 7 E HN -0.035 nan 8.360 nan 0.000 0.468 8 K N 1.440 121.782 120.400 -0.096 0.000 2.259 8 K HA -0.199 4.121 4.320 -0.001 0.000 0.206 8 K C 2.035 178.577 176.600 -0.096 0.000 1.044 8 K CA 1.629 57.848 56.287 -0.113 0.000 0.931 8 K CB -0.690 31.751 32.500 -0.098 0.000 0.726 8 K HN 0.142 nan 8.250 nan 0.000 0.467 9 S N -0.459 115.201 115.700 -0.067 0.000 2.326 9 S HA -0.041 4.429 4.470 -0.001 0.000 0.211 9 S C 2.052 176.634 174.600 -0.030 0.000 1.031 9 S CA 1.536 59.712 58.200 -0.041 0.000 0.985 9 S CB -0.661 62.522 63.200 -0.028 0.000 0.961 9 S HN 0.310 nan 8.310 nan 0.000 0.436 10 A N 0.798 123.600 122.820 -0.030 0.000 2.093 10 A HA -0.002 4.318 4.320 -0.001 0.000 0.222 10 A C 2.309 179.907 177.584 0.023 0.000 1.162 10 A CA 1.758 53.791 52.037 -0.005 0.000 0.655 10 A CB -1.116 17.875 19.000 -0.015 0.000 0.805 10 A HN 0.496 nan 8.150 nan 0.000 0.461 11 V N -1.433 118.429 119.914 -0.086 0.000 2.239 11 V HA -0.188 3.931 4.120 -0.001 0.000 0.242 11 V C 2.673 178.802 176.094 0.058 0.000 1.038 11 V CA 2.427 64.590 62.300 -0.227 0.000 1.002 11 V CB -0.978 30.492 31.823 -0.588 0.000 0.641 11 V HN 0.572 nan 8.190 nan 0.000 0.449 12 T N -0.139 114.406 114.554 -0.014 0.000 2.714 12 T HA -0.291 4.059 4.350 -0.001 0.000 0.268 12 T C 1.863 176.655 174.700 0.153 0.000 1.036 12 T CA 1.937 64.082 62.100 0.075 0.000 1.148 12 T CB -0.361 68.511 68.868 0.006 0.000 0.856 12 T HN 0.577 nan 8.240 nan 0.000 0.462 13 A N 1.490 124.371 122.820 0.102 0.000 1.835 13 A HA -0.015 4.305 4.320 -0.001 0.000 0.215 13 A C 2.291 179.936 177.584 0.100 0.000 1.199 13 A CA 1.384 53.472 52.037 0.085 0.000 0.615 13 A CB -1.012 18.016 19.000 0.045 0.000 0.838 13 A HN 0.466 nan 8.150 nan 0.000 0.444 14 L N -1.071 120.213 121.223 0.101 0.000 2.083 14 L HA -0.167 4.173 4.340 -0.001 0.000 0.209 14 L C 2.273 179.177 176.870 0.056 0.000 1.083 14 L CA 1.991 56.803 54.840 -0.047 0.000 0.752 14 L CB -1.029 41.031 42.059 0.002 0.000 0.899 14 L HN 0.793 nan 8.230 nan 0.000 0.433 15 W N 0.931 122.279 121.300 0.080 0.000 2.350 15 W HA -0.195 4.465 4.660 -0.000 0.000 0.289 15 W C 1.939 178.509 176.519 0.084 0.000 1.215 15 W CA 1.243 58.664 57.345 0.126 0.000 1.236 15 W CB -0.225 29.349 29.460 0.190 0.000 1.130 15 W HN 0.335 nan 8.180 nan 0.000 0.541 16 G N 0.800 109.709 108.800 0.182 0.000 2.442 16 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.219 16 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.219 16 G C 1.399 176.317 174.900 0.030 0.000 1.141 16 G CA 0.932 46.081 45.100 0.081 0.000 0.763 16 G HN 0.193 nan 8.290 nan 0.000 0.554 17 K N -0.296 120.140 120.400 0.062 0.000 2.487 17 K HA 0.207 4.526 4.320 -0.001 0.000 0.192 17 K C 0.254 176.959 176.600 0.174 0.000 1.027 17 K CA -0.319 56.060 56.287 0.155 0.000 1.054 17 K CB 0.470 33.148 32.500 0.297 0.000 0.824 17 K HN 0.150 nan 8.250 nan 0.000 0.510 18 V N 2.730 122.636 119.914 -0.013 0.000 2.470 18 V HA -0.002 4.118 4.120 -0.001 0.000 0.276 18 V C 0.190 176.156 176.094 -0.214 0.000 1.040 18 V CA -0.777 61.418 62.300 -0.175 0.000 1.008 18 V CB 0.664 32.091 31.823 -0.659 0.000 0.990 18 V HN 0.258 nan 8.190 nan 0.000 0.477 19 N N 4.654 123.253 118.700 -0.168 0.000 2.402 19 N HA 0.060 4.800 4.740 -0.001 0.000 0.252 19 N C 0.987 176.393 175.510 -0.173 0.000 1.118 19 N CA -0.038 52.931 53.050 -0.135 0.000 0.945 19 N CB 1.659 40.095 38.487 -0.084 0.000 1.147 19 N HN 0.519 nan 8.380 nan 0.000 0.495 20 V N 1.715 121.533 119.914 -0.161 0.000 2.343 20 V HA -0.227 3.892 4.120 -0.001 0.000 0.247 20 V C 1.177 177.221 176.094 -0.082 0.000 1.051 20 V CA 1.924 64.140 62.300 -0.139 0.000 1.036 20 V CB -0.759 31.005 31.823 -0.098 0.000 0.654 20 V HN 0.496 nan 8.190 nan 0.000 0.451 21 D N 0.240 120.606 120.400 -0.056 0.000 2.263 21 D HA -0.122 4.518 4.640 -0.001 0.000 0.208 21 D C 2.007 178.285 176.300 -0.037 0.000 0.971 21 D CA 1.342 55.322 54.000 -0.033 0.000 0.867 21 D CB -0.131 40.656 40.800 -0.022 0.000 0.929 21 D HN 0.524 nan 8.370 nan 0.000 0.492 22 E N 0.218 120.383 120.200 -0.058 0.000 2.057 22 E HA 0.017 4.367 4.350 -0.001 0.000 0.191 22 E C 2.555 179.106 176.600 -0.082 0.000 0.959 22 E CA 0.137 56.507 56.400 -0.051 0.000 0.828 22 E CB -0.955 28.727 29.700 -0.029 0.000 0.800 22 E HN 0.086 nan 8.360 nan 0.000 0.460 23 V N 1.965 121.781 119.914 -0.163 0.000 2.311 23 V HA -0.315 3.805 4.120 -0.001 0.000 0.256 23 V C 2.320 178.334 176.094 -0.133 0.000 1.077 23 V CA 2.323 64.487 62.300 -0.227 0.000 1.067 23 V CB -1.483 30.121 31.823 -0.364 0.000 0.659 23 V HN 0.414 nan 8.190 nan 0.000 0.451 24 G N -0.143 108.608 108.800 -0.082 0.000 2.491 24 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.218 24 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.218 24 G C 1.581 176.477 174.900 -0.006 0.000 1.180 24 G CA 1.111 46.201 45.100 -0.017 0.000 0.774 24 G HN 0.641 nan 8.290 nan 0.000 0.562 25 G N -0.168 108.628 108.800 -0.007 0.000 2.403 25 G HA2 -0.048 3.912 3.960 -0.001 0.000 0.216 25 G HA3 -0.048 3.912 3.960 -0.001 0.000 0.216 25 G C 1.587 176.480 174.900 -0.013 0.000 1.154 25 G CA 0.922 46.025 45.100 0.005 0.000 0.784 25 G HN 0.435 nan 8.290 nan 0.000 0.538 26 E N 0.585 120.771 120.200 -0.024 0.000 2.058 26 E HA -0.162 4.187 4.350 -0.001 0.000 0.194 26 E C 2.945 179.523 176.600 -0.037 0.000 0.997 26 E CA 1.108 57.495 56.400 -0.021 0.000 0.801 26 E CB -0.189 29.507 29.700 -0.007 0.000 0.746 26 E HN 0.356 nan 8.360 nan 0.000 0.450 27 A N 1.209 124.000 122.820 -0.049 0.000 1.858 27 A HA -0.184 4.136 4.320 -0.001 0.000 0.216 27 A C 2.199 179.768 177.584 -0.025 0.000 1.190 27 A CA 1.381 53.393 52.037 -0.043 0.000 0.617 27 A CB -0.725 18.242 19.000 -0.055 0.000 0.827 27 A HN 0.271 nan 8.150 nan 0.000 0.443 28 L N 0.003 121.214 121.223 -0.021 0.000 2.141 28 L HA 0.033 4.373 4.340 -0.001 0.000 0.209 28 L C 2.291 179.109 176.870 -0.087 0.000 1.094 28 L CA 2.105 56.917 54.840 -0.046 0.000 0.763 28 L CB -0.819 41.218 42.059 -0.036 0.000 0.908 28 L HN 0.306 nan 8.230 nan 0.000 0.437 29 G N -0.582 108.182 108.800 -0.059 0.000 2.414 29 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.215 29 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.215 29 G C 1.665 176.525 174.900 -0.067 0.000 1.188 29 G CA 0.613 45.677 45.100 -0.060 0.000 0.783 29 G HN 0.376 nan 8.290 nan 0.000 0.537 30 R N -0.278 120.186 120.500 -0.059 0.000 2.159 30 R HA -0.011 4.328 4.340 -0.001 0.000 0.237 30 R C 2.491 178.749 176.300 -0.070 0.000 1.131 30 R CA 1.013 57.068 56.100 -0.074 0.000 0.982 30 R CB -0.492 29.765 30.300 -0.072 0.000 0.868 30 R HN 0.405 nan 8.270 nan 0.000 0.453 31 L N 1.032 122.241 121.223 -0.023 0.000 2.056 31 L HA -0.117 4.223 4.340 -0.001 0.000 0.207 31 L C 1.928 178.776 176.870 -0.036 0.000 1.078 31 L CA 1.588 56.459 54.840 0.051 0.000 0.749 31 L CB -0.166 41.924 42.059 0.052 0.000 0.901 31 L HN 0.067 nan 8.230 nan 0.000 0.433 32 L N -1.666 119.507 121.223 -0.083 0.000 2.376 32 L HA -0.095 4.245 4.340 -0.001 0.000 0.219 32 L C 2.136 178.935 176.870 -0.120 0.000 1.133 32 L CA 0.210 54.993 54.840 -0.095 0.000 0.816 32 L CB -0.453 41.551 42.059 -0.092 0.000 0.933 32 L HN 0.134 nan 8.230 nan 0.000 0.449 33 V N -1.210 118.623 119.914 -0.134 0.000 2.374 33 V HA -0.116 4.004 4.120 -0.001 0.000 0.241 33 V C 2.273 178.219 176.094 -0.247 0.000 1.034 33 V CA 1.040 63.251 62.300 -0.149 0.000 1.037 33 V CB 0.245 31.996 31.823 -0.121 0.000 0.682 33 V HN 0.137 nan 8.190 nan 0.000 0.463 34 V N -1.150 118.540 119.914 -0.373 0.000 2.515 34 V HA -0.153 3.967 4.120 -0.001 0.000 0.250 34 V C 0.990 176.449 176.094 -1.058 0.000 1.058 34 V CA 1.472 63.352 62.300 -0.700 0.000 1.064 34 V CB -0.723 30.615 31.823 -0.809 0.000 0.675 34 V HN 0.638 nan 8.190 nan 0.000 0.461 35 Y N 0.237 120.306 120.300 -0.385 0.000 2.480 35 Y HA 0.348 4.898 4.550 -0.000 0.000 0.356 35 Y C -1.258 174.036 175.900 -1.010 0.000 0.922 35 Y CA -3.228 54.296 58.100 -0.961 0.000 1.146 35 Y CB -0.078 37.754 38.460 -1.046 0.000 1.185 35 Y HN 0.142 nan 8.280 nan 0.000 0.624 36 P HA -0.260 nan 4.420 nan 0.000 0.218 36 P C 1.209 178.455 177.300 -0.090 0.000 1.147 36 P CA 2.165 65.166 63.100 -0.165 0.000 0.827 36 P CB -0.035 31.651 31.700 -0.023 0.000 0.778 37 W N 1.417 122.799 121.300 0.136 0.000 2.421 37 W HA -0.111 4.548 4.660 -0.001 0.000 0.270 37 W C 1.782 178.421 176.519 0.200 0.000 1.233 37 W CA 1.782 59.205 57.345 0.130 0.000 1.226 37 W CB -2.558 26.970 29.460 0.114 0.000 1.121 37 W HN -0.006 nan 8.180 nan 0.000 0.579 38 T N -1.542 112.835 114.554 -0.295 0.000 2.977 38 T HA -0.217 4.133 4.350 -0.001 0.000 0.271 38 T C 1.538 176.443 174.700 0.343 0.000 1.105 38 T CA 1.602 63.775 62.100 0.123 0.000 1.116 38 T CB -0.627 68.236 68.868 -0.009 0.000 0.878 38 T HN 0.468 nan 8.240 nan 0.000 0.509 39 Q N 0.532 120.439 119.800 0.179 0.000 2.248 39 Q HA -0.080 4.260 4.340 -0.001 0.000 0.208 39 Q C 2.503 178.577 176.000 0.124 0.000 0.984 39 Q CA 1.172 57.087 55.803 0.188 0.000 0.875 39 Q CB -0.300 28.490 28.738 0.087 0.000 0.910 39 Q HN 0.544 nan 8.270 nan 0.000 0.433 40 R N -0.154 120.372 120.500 0.044 0.000 2.133 40 R HA -0.190 4.149 4.340 -0.001 0.000 0.247 40 R C 1.587 177.637 176.300 -0.417 0.000 1.151 40 R CA 1.515 57.499 56.100 -0.194 0.000 0.971 40 R CB -0.124 29.989 30.300 -0.312 0.000 0.866 40 R HN 0.246 nan 8.270 nan 0.000 0.447 41 F N -1.357 118.454 119.950 -0.231 0.000 2.325 41 F HA -0.056 4.471 4.527 -0.001 0.000 0.299 41 F C 0.945 176.279 175.800 -0.777 0.000 1.090 41 F CA 0.727 58.378 58.000 -0.582 0.000 1.392 41 F CB 0.146 38.599 39.000 -0.912 0.000 1.053 41 F HN -0.060 nan 8.300 nan 0.000 0.521 42 F N -0.388 119.503 119.950 -0.098 0.000 2.850 42 F HA 0.226 4.753 4.527 -0.001 0.000 0.306 42 F C 1.506 177.192 175.800 -0.189 0.000 1.162 42 F CA -0.777 56.993 58.000 -0.383 0.000 1.327 42 F CB -0.835 37.786 39.000 -0.633 0.000 0.953 42 F HN -0.060 nan 8.300 nan 0.000 0.507 43 E N 0.563 120.785 120.200 0.036 0.000 2.070 43 E HA -0.242 4.108 4.350 -0.001 0.000 0.197 43 E C 2.331 179.021 176.600 0.151 0.000 1.004 43 E CA 1.937 58.380 56.400 0.071 0.000 0.805 43 E CB -0.038 29.669 29.700 0.011 0.000 0.744 43 E HN 0.432 nan 8.360 nan 0.000 0.451 44 S N 0.281 116.097 115.700 0.193 0.000 2.465 44 S HA -0.161 4.309 4.470 -0.001 0.000 0.241 44 S C 1.679 176.508 174.600 0.381 0.000 1.000 44 S CA 0.693 59.044 58.200 0.252 0.000 0.964 44 S CB -0.436 62.917 63.200 0.255 0.000 0.763 44 S HN 0.133 nan 8.310 nan 0.000 0.512 45 F N 2.803 122.806 119.950 0.089 0.000 2.451 45 F HA 0.311 4.838 4.527 -0.001 0.000 0.299 45 F C 2.044 177.873 175.800 0.048 0.000 1.101 45 F CA 0.040 58.084 58.000 0.072 0.000 1.436 45 F CB -0.953 38.096 39.000 0.081 0.000 1.074 45 F HN 0.600 nan 8.300 nan 0.000 0.553 46 G N -0.485 108.455 108.800 0.234 0.000 2.395 46 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.201 46 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.201 46 G C -1.192 173.774 174.900 0.110 0.000 1.206 46 G CA -0.392 44.785 45.100 0.128 0.000 1.210 46 G HN 0.113 nan 8.290 nan 0.000 0.557 47 D N 0.939 121.387 120.400 0.079 0.000 2.295 47 D HA 0.611 5.251 4.640 -0.001 0.000 0.248 47 D C 1.206 177.543 176.300 0.063 0.000 1.154 47 D CA -0.089 53.947 54.000 0.060 0.000 0.857 47 D CB 0.681 41.504 40.800 0.038 0.000 1.117 47 D HN 0.408 nan 8.370 nan 0.000 0.468 48 L N 2.669 123.925 121.223 0.055 0.000 3.184 48 L HA 0.139 4.478 4.340 -0.001 0.000 0.283 48 L C 1.903 178.787 176.870 0.024 0.000 1.218 48 L CA -0.213 54.652 54.840 0.043 0.000 1.028 48 L CB 0.264 42.354 42.059 0.052 0.000 1.400 48 L HN 0.303 nan 8.230 nan 0.000 0.591 49 S N 0.395 116.110 115.700 0.024 0.000 2.389 49 S HA -0.159 4.311 4.470 -0.001 0.000 0.231 49 S C 1.082 175.686 174.600 0.006 0.000 1.052 49 S CA 2.214 60.423 58.200 0.015 0.000 1.053 49 S CB -0.193 63.017 63.200 0.015 0.000 0.886 49 S HN 0.737 nan 8.310 nan 0.000 0.456 50 T N -3.701 110.854 114.554 0.002 0.000 2.787 50 T HA 0.451 4.801 4.350 -0.001 0.000 0.297 50 T C -2.811 171.881 174.700 -0.014 0.000 1.221 50 T CA -1.589 60.507 62.100 -0.008 0.000 1.006 50 T CB 1.462 70.326 68.868 -0.007 0.000 1.328 50 T HN -0.267 nan 8.240 nan 0.000 0.509 51 P HA 0.015 nan 4.420 nan 0.000 0.215 51 P C 0.909 178.195 177.300 -0.023 0.000 1.157 51 P CA 1.076 64.157 63.100 -0.033 0.000 0.863 51 P CB -0.077 31.599 31.700 -0.041 0.000 0.787 52 D N -0.808 119.581 120.400 -0.018 0.000 2.117 52 D HA -0.117 4.523 4.640 -0.001 0.000 0.197 52 D C 2.018 178.315 176.300 -0.006 0.000 0.987 52 D CA 1.525 55.517 54.000 -0.013 0.000 0.829 52 D CB -0.821 39.972 40.800 -0.011 0.000 0.961 52 D HN 0.001 nan 8.370 nan 0.000 0.460 53 A N 0.324 123.143 122.820 -0.002 0.000 1.865 53 A HA -0.168 4.152 4.320 -0.001 0.000 0.217 53 A C 2.535 180.127 177.584 0.014 0.000 1.191 53 A CA 1.485 53.527 52.037 0.008 0.000 0.623 53 A CB -0.892 18.115 19.000 0.011 0.000 0.826 53 A HN 0.159 nan 8.150 nan 0.000 0.444 54 V N -0.492 119.427 119.914 0.008 0.000 2.307 54 V HA -0.249 3.870 4.120 -0.001 0.000 0.245 54 V C 2.583 178.679 176.094 0.004 0.000 1.045 54 V CA 2.083 64.388 62.300 0.009 0.000 1.024 54 V CB -0.584 31.232 31.823 -0.012 0.000 0.651 54 V HN 0.501 nan 8.190 nan 0.000 0.449 55 M N 0.423 120.019 119.600 -0.008 0.000 2.346 55 M HA -0.065 4.414 4.480 -0.001 0.000 0.263 55 M C 1.846 178.146 176.300 0.001 0.000 1.064 55 M CA 1.573 56.868 55.300 -0.009 0.000 1.083 55 M CB -1.415 31.175 32.600 -0.016 0.000 1.399 55 M HN 0.380 nan 8.290 nan 0.000 0.435 56 G N -1.254 107.550 108.800 0.005 0.000 3.192 56 G HA2 -0.018 3.942 3.960 -0.001 0.000 0.239 56 G HA3 -0.018 3.942 3.960 -0.001 0.000 0.239 56 G C 0.533 175.440 174.900 0.013 0.000 1.084 56 G CA -0.339 44.765 45.100 0.006 0.000 0.784 56 G HN 0.393 nan 8.290 nan 0.000 0.540 57 N N 1.658 120.373 118.700 0.026 0.000 2.454 57 N HA 0.069 4.808 4.740 -0.001 0.000 0.260 57 N C -1.126 174.396 175.510 0.020 0.000 1.218 57 N CA -1.130 51.940 53.050 0.033 0.000 0.904 57 N CB 2.317 40.850 38.487 0.077 0.000 1.065 57 N HN -0.030 nan 8.380 nan 0.000 0.462 58 P HA -0.049 nan 4.420 nan 0.000 0.222 58 P C 0.770 178.033 177.300 -0.062 0.000 1.153 58 P CA 1.027 64.111 63.100 -0.027 0.000 0.798 58 P CB 0.431 32.109 31.700 -0.036 0.000 0.796 59 K N -0.120 120.184 120.400 -0.160 0.000 2.097 59 K HA -0.020 4.300 4.320 -0.001 0.000 0.205 59 K C 2.104 178.632 176.600 -0.121 0.000 1.050 59 K CA 0.864 56.886 56.287 -0.442 0.000 0.938 59 K CB -0.813 31.053 32.500 -1.057 0.000 0.718 59 K HN 0.067 nan 8.250 nan 0.000 0.442 60 V N 2.234 122.236 119.914 0.147 0.000 2.307 60 V HA -0.255 3.865 4.120 -0.001 0.000 0.245 60 V C 2.564 178.755 176.094 0.161 0.000 1.045 60 V CA 1.889 64.356 62.300 0.278 0.000 1.024 60 V CB -0.402 31.525 31.823 0.175 0.000 0.651 60 V HN 0.386 nan 8.190 nan 0.000 0.449 61 K N 0.625 121.073 120.400 0.079 0.000 2.097 61 K HA -0.151 4.169 4.320 -0.001 0.000 0.206 61 K C 2.089 178.728 176.600 0.066 0.000 1.049 61 K CA 1.697 58.016 56.287 0.054 0.000 0.933 61 K CB -0.350 32.163 32.500 0.023 0.000 0.717 61 K HN 0.379 nan 8.250 nan 0.000 0.442 62 A N 0.586 123.445 122.820 0.064 0.000 1.898 62 A HA -0.189 4.130 4.320 -0.001 0.000 0.216 62 A C 1.988 179.647 177.584 0.126 0.000 1.181 62 A CA 1.777 53.854 52.037 0.065 0.000 0.620 62 A CB -0.911 18.105 19.000 0.027 0.000 0.819 62 A HN 0.630 nan 8.150 nan 0.000 0.442 63 H N -0.369 118.770 119.070 0.115 0.000 2.389 63 H HA 0.009 4.564 4.556 -0.001 0.000 0.299 63 H C 2.158 177.576 175.328 0.150 0.000 1.081 63 H CA 1.629 57.792 56.048 0.191 0.000 1.345 63 H CB -0.466 29.511 29.762 0.359 0.000 1.393 63 H HN 0.360 nan 8.280 nan 0.000 0.520 64 G N 0.705 109.591 108.800 0.143 0.000 2.469 64 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.220 64 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.220 64 G C 1.617 176.536 174.900 0.033 0.000 1.136 64 G CA 0.888 46.029 45.100 0.069 0.000 0.759 64 G HN 0.378 nan 8.290 nan 0.000 0.562 65 K N 0.211 120.627 120.400 0.027 0.000 2.026 65 K HA -0.095 4.225 4.320 -0.001 0.000 0.208 65 K C 2.640 179.259 176.600 0.032 0.000 1.048 65 K CA 1.405 57.708 56.287 0.027 0.000 0.929 65 K CB -0.157 32.357 32.500 0.024 0.000 0.713 65 K HN 0.089 nan 8.250 nan 0.000 0.439 66 K N 0.818 121.203 120.400 -0.024 0.000 2.009 66 K HA -0.123 4.197 4.320 -0.001 0.000 0.210 66 K C 2.084 178.688 176.600 0.008 0.000 1.049 66 K CA 1.012 57.273 56.287 -0.043 0.000 0.929 66 K CB -0.710 31.684 32.500 -0.177 0.000 0.714 66 K HN -0.081 nan 8.250 nan 0.000 0.440 67 V N 1.047 120.948 119.914 -0.022 0.000 2.255 67 V HA -0.238 3.882 4.120 -0.001 0.000 0.247 67 V C 2.216 178.508 176.094 0.329 0.000 1.051 67 V CA 1.604 63.991 62.300 0.146 0.000 1.018 67 V CB -0.412 31.506 31.823 0.158 0.000 0.641 67 V HN 0.324 nan 8.190 nan 0.000 0.445 68 L N 0.190 121.581 121.223 0.281 0.000 2.127 68 L HA -0.153 4.187 4.340 -0.001 0.000 0.211 68 L C 2.464 179.610 176.870 0.460 0.000 1.089 68 L CA 2.022 57.098 54.840 0.394 0.000 0.757 68 L CB -1.228 40.946 42.059 0.192 0.000 0.899 68 L HN 0.516 nan 8.230 nan 0.000 0.434 69 G N -0.625 108.344 108.800 0.282 0.000 2.459 69 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.217 69 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.217 69 G C 1.714 176.759 174.900 0.243 0.000 1.183 69 G CA 0.880 46.120 45.100 0.234 0.000 0.776 69 G HN 0.521 nan 8.290 nan 0.000 0.552 70 A N 0.101 123.055 122.820 0.223 0.000 1.948 70 A HA 0.021 4.340 4.320 -0.001 0.000 0.220 70 A C 2.167 179.878 177.584 0.211 0.000 1.177 70 A CA 1.469 53.616 52.037 0.183 0.000 0.636 70 A CB -0.571 18.575 19.000 0.243 0.000 0.815 70 A HN 0.324 nan 8.150 nan 0.000 0.449 71 F N 0.208 120.315 119.950 0.262 0.000 2.365 71 F HA -0.069 4.458 4.527 0.000 0.000 0.300 71 F C 2.621 178.447 175.800 0.043 0.000 1.090 71 F CA 1.413 59.515 58.000 0.170 0.000 1.408 71 F CB 0.068 39.172 39.000 0.175 0.000 1.060 71 F HN 0.170 nan 8.300 nan 0.000 0.534 72 S N -0.472 115.427 115.700 0.331 0.000 2.371 72 S HA -0.125 4.344 4.470 -0.001 0.000 0.221 72 S C 1.589 176.242 174.600 0.087 0.000 1.036 72 S CA 1.036 59.390 58.200 0.256 0.000 0.965 72 S CB -0.192 63.281 63.200 0.455 0.000 0.845 72 S HN 0.310 nan 8.310 nan 0.000 0.475 73 D N 1.621 122.058 120.400 0.063 0.000 2.149 73 D HA -0.058 4.581 4.640 -0.001 0.000 0.198 73 D C 2.069 178.365 176.300 -0.007 0.000 0.990 73 D CA 1.211 55.221 54.000 0.016 0.000 0.839 73 D CB -0.868 39.906 40.800 -0.044 0.000 0.948 73 D HN 0.454 nan 8.370 nan 0.000 0.460 74 G N 1.477 110.263 108.800 -0.023 0.000 2.459 74 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.217 74 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.217 74 G C 1.563 176.454 174.900 -0.015 0.000 1.183 74 G CA 0.161 45.302 45.100 0.069 0.000 0.776 74 G HN 0.177 nan 8.290 nan 0.000 0.552 75 L N 1.062 122.220 121.223 -0.109 0.000 2.189 75 L HA -0.080 4.260 4.340 -0.001 0.000 0.214 75 L C 3.086 179.847 176.870 -0.182 0.000 1.097 75 L CA 1.832 56.549 54.840 -0.205 0.000 0.764 75 L CB -1.080 40.751 42.059 -0.379 0.000 0.900 75 L HN 0.366 nan 8.230 nan 0.000 0.436 76 A N -2.451 120.237 122.820 -0.220 0.000 2.208 76 A HA -0.061 4.258 4.320 -0.001 0.000 0.209 76 A C 0.920 178.150 177.584 -0.591 0.000 1.161 76 A CA 0.448 52.248 52.037 -0.395 0.000 0.782 76 A CB -0.284 18.406 19.000 -0.517 0.000 0.816 76 A HN 0.497 nan 8.150 nan 0.000 0.477 77 H N -0.922 118.103 119.070 -0.075 0.000 2.790 77 H HA 0.246 4.802 4.556 0.000 0.000 0.232 77 H C 0.732 176.024 175.328 -0.059 0.000 1.313 77 H CA -0.404 55.599 56.048 -0.075 0.000 1.011 77 H CB -0.088 29.613 29.762 -0.102 0.000 2.105 77 H HN 0.283 nan 8.280 nan 0.000 0.580 78 L N -0.071 121.158 121.223 0.010 0.000 2.211 78 L HA -0.246 4.094 4.340 -0.001 0.000 0.216 78 L C 1.709 178.580 176.870 0.003 0.000 1.092 78 L CA 1.623 56.456 54.840 -0.011 0.000 0.767 78 L CB 0.025 42.046 42.059 -0.064 0.000 0.894 78 L HN 0.313 nan 8.230 nan 0.000 0.437 79 D N -0.871 119.532 120.400 0.006 0.000 2.255 79 D HA -0.114 4.525 4.640 -0.001 0.000 0.224 79 D C 1.175 177.479 176.300 0.008 0.000 0.997 79 D CA 0.761 54.760 54.000 -0.002 0.000 0.906 79 D CB -0.385 40.404 40.800 -0.018 0.000 1.047 79 D HN 0.201 nan 8.370 nan 0.000 0.458 80 N N 0.690 119.393 118.700 0.005 0.000 2.626 80 N HA -0.022 4.717 4.740 -0.001 0.000 0.226 80 N C 1.091 176.588 175.510 -0.023 0.000 1.376 80 N CA -0.109 52.922 53.050 -0.032 0.000 0.894 80 N CB -0.146 38.288 38.487 -0.089 0.000 1.218 80 N HN -0.032 nan 8.380 nan 0.000 0.492 81 L N 0.192 121.442 121.223 0.044 0.000 2.089 81 L HA -0.230 4.110 4.340 -0.001 0.000 0.213 81 L C 2.186 179.150 176.870 0.157 0.000 1.079 81 L CA 1.626 56.561 54.840 0.158 0.000 0.758 81 L CB -0.526 41.622 42.059 0.149 0.000 0.891 81 L HN 0.257 nan 8.230 nan 0.000 0.433 82 K N -0.943 119.469 120.400 0.020 0.000 2.009 82 K HA -0.136 4.183 4.320 -0.001 0.000 0.210 82 K C 2.038 178.598 176.600 -0.066 0.000 1.049 82 K CA 1.565 57.818 56.287 -0.057 0.000 0.929 82 K CB -0.701 31.710 32.500 -0.148 0.000 0.714 82 K HN 0.373 nan 8.250 nan 0.000 0.440 83 G N -0.918 107.827 108.800 -0.093 0.000 2.403 83 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.216 83 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.216 83 G C 1.437 176.239 174.900 -0.163 0.000 1.154 83 G CA 1.237 46.265 45.100 -0.119 0.000 0.784 83 G HN 0.313 nan 8.290 nan 0.000 0.538 84 T N 1.098 115.524 114.554 -0.213 0.000 2.684 84 T HA -0.098 4.252 4.350 -0.001 0.000 0.267 84 T C 1.744 176.122 174.700 -0.535 0.000 1.036 84 T CA 1.012 62.862 62.100 -0.416 0.000 1.148 84 T CB -0.315 68.235 68.868 -0.531 0.000 0.863 84 T HN 0.239 nan 8.240 nan 0.000 0.436 85 F N 1.036 120.912 119.950 -0.123 0.000 2.797 85 F HA 0.433 4.960 4.527 -0.000 0.000 0.302 85 F C 2.120 177.859 175.800 -0.102 0.000 1.130 85 F CA -0.440 57.486 58.000 -0.123 0.000 1.387 85 F CB -0.672 38.229 39.000 -0.165 0.000 1.107 85 F HN 0.099 nan 8.300 nan 0.000 0.577 86 A N 0.190 123.006 122.820 -0.006 0.000 1.917 86 A HA -0.238 4.082 4.320 -0.001 0.000 0.219 86 A C 2.311 179.888 177.584 -0.012 0.000 1.182 86 A CA 2.567 54.599 52.037 -0.008 0.000 0.633 86 A CB -1.221 17.762 19.000 -0.028 0.000 0.819 86 A HN 0.356 nan 8.150 nan 0.000 0.448 87 T N 0.018 114.553 114.554 -0.032 0.000 2.821 87 T HA -0.067 4.282 4.350 -0.001 0.000 0.267 87 T C 1.671 176.358 174.700 -0.022 0.000 1.046 87 T CA 1.232 63.313 62.100 -0.033 0.000 1.139 87 T CB -0.242 68.599 68.868 -0.044 0.000 0.871 87 T HN 0.177 nan 8.240 nan 0.000 0.454 88 L N 1.298 122.533 121.223 0.020 0.000 2.093 88 L HA 0.054 4.394 4.340 -0.001 0.000 0.208 88 L C 2.762 179.687 176.870 0.092 0.000 1.085 88 L CA 1.209 56.098 54.840 0.082 0.000 0.755 88 L CB -1.668 40.532 42.059 0.234 0.000 0.904 88 L HN 0.236 nan 8.230 nan 0.000 0.435 89 S N -0.643 115.082 115.700 0.042 0.000 2.370 89 S HA -0.186 4.284 4.470 -0.001 0.000 0.226 89 S C 1.803 176.361 174.600 -0.069 0.000 1.033 89 S CA 1.329 59.513 58.200 -0.027 0.000 1.011 89 S CB 0.038 63.216 63.200 -0.037 0.000 0.852 89 S HN 0.521 nan 8.310 nan 0.000 0.457 90 E N 0.618 120.780 120.200 -0.063 0.000 2.051 90 E HA -0.177 4.173 4.350 -0.001 0.000 0.192 90 E C 2.192 178.729 176.600 -0.106 0.000 0.991 90 E CA 1.213 57.561 56.400 -0.088 0.000 0.799 90 E CB -0.497 29.165 29.700 -0.062 0.000 0.748 90 E HN 0.432 nan 8.360 nan 0.000 0.449 91 L N 1.190 122.346 121.223 -0.111 0.000 1.990 91 L HA -0.223 4.117 4.340 -0.001 0.000 0.213 91 L C 2.164 178.926 176.870 -0.179 0.000 1.072 91 L CA 2.091 56.828 54.840 -0.172 0.000 0.755 91 L CB -0.639 41.263 42.059 -0.262 0.000 0.889 91 L HN 0.099 nan 8.230 nan 0.000 0.432 92 H N -2.013 117.031 119.070 -0.042 0.000 2.357 92 H HA -0.116 4.440 4.556 -0.000 0.000 0.301 92 H C 2.156 177.475 175.328 -0.014 0.000 1.082 92 H CA 1.711 57.768 56.048 0.015 0.000 1.342 92 H CB -0.129 29.677 29.762 0.073 0.000 1.389 92 H HN 0.454 nan 8.280 nan 0.000 0.511 93 C N -0.154 119.115 119.300 -0.051 0.000 3.047 93 C HA -0.055 4.405 4.460 -0.001 0.000 0.286 93 C C 2.432 177.275 174.990 -0.246 0.000 1.337 93 C CA 0.287 59.129 59.018 -0.292 0.000 1.696 93 C CB -0.324 26.928 27.740 -0.813 0.000 2.160 93 C HN 0.605 nan 8.230 nan 0.000 0.545 94 D N 1.240 121.503 120.400 -0.228 0.000 2.104 94 D HA -0.130 4.510 4.640 -0.001 0.000 0.194 94 D C 2.090 178.180 176.300 -0.349 0.000 0.994 94 D CA 1.342 55.243 54.000 -0.166 0.000 0.830 94 D CB -0.306 40.447 40.800 -0.079 0.000 0.959 94 D HN 0.612 nan 8.370 nan 0.000 0.452 95 K N 0.195 120.415 120.400 -0.301 0.000 2.168 95 K HA 0.092 4.412 4.320 -0.001 0.000 0.201 95 K C 2.421 178.838 176.600 -0.305 0.000 1.049 95 K CA 0.214 56.359 56.287 -0.236 0.000 0.974 95 K CB -0.127 32.308 32.500 -0.108 0.000 0.792 95 K HN 0.202 nan 8.250 nan 0.000 0.463 96 L N 0.314 121.384 121.223 -0.256 0.000 2.298 96 L HA 0.091 4.431 4.340 -0.001 0.000 0.209 96 L C -0.079 176.843 176.870 0.087 0.000 1.084 96 L CA 0.167 54.994 54.840 -0.021 0.000 0.816 96 L CB -0.575 41.541 42.059 0.095 0.000 0.967 96 L HN 0.301 nan 8.230 nan 0.000 0.460 97 H N -0.667 118.558 119.070 0.258 0.000 2.819 97 H HA -0.096 4.459 4.556 -0.001 0.000 0.323 97 H C -0.265 175.255 175.328 0.322 0.000 1.243 97 H CA 0.028 56.261 56.048 0.308 0.000 1.163 97 H CB -2.137 27.764 29.762 0.232 0.000 1.493 97 H HN 0.031 nan 8.280 nan 0.000 0.434 98 V N 1.042 121.109 119.914 0.254 0.000 2.607 98 V HA 0.063 4.183 4.120 -0.001 0.000 0.289 98 V C 1.134 177.197 176.094 -0.052 0.000 1.053 98 V CA -0.343 61.906 62.300 -0.086 0.000 0.996 98 V CB 2.000 33.635 31.823 -0.314 0.000 0.995 98 V HN 0.369 nan 8.190 nan 0.000 0.476 99 D N 5.477 125.776 120.400 -0.167 0.000 2.308 99 D HA 0.170 4.809 4.640 -0.001 0.000 0.251 99 D C -1.691 174.284 176.300 -0.541 0.000 1.127 99 D CA -1.553 52.287 54.000 -0.268 0.000 0.876 99 D CB 2.209 42.902 40.800 -0.178 0.000 1.176 99 D HN 0.225 nan 8.370 nan 0.000 0.446 100 P HA -0.182 nan 4.420 nan 0.000 0.217 100 P C 1.056 178.113 177.300 -0.404 0.000 1.148 100 P CA 0.903 63.710 63.100 -0.489 0.000 0.834 100 P CB 0.318 32.011 31.700 -0.012 0.000 0.783 101 E N -0.536 119.509 120.200 -0.259 0.000 2.160 101 E HA -0.193 4.157 4.350 -0.001 0.000 0.195 101 E C 1.578 178.070 176.600 -0.180 0.000 0.991 101 E CA 1.099 57.409 56.400 -0.150 0.000 0.810 101 E CB -0.876 28.756 29.700 -0.113 0.000 0.742 101 E HN 0.438 nan 8.360 nan 0.000 0.466 102 N N -0.492 118.021 118.700 -0.312 0.000 2.364 102 N HA -0.138 4.601 4.740 -0.001 0.000 0.183 102 N C 1.439 176.825 175.510 -0.206 0.000 1.022 102 N CA 0.804 53.692 53.050 -0.270 0.000 0.883 102 N CB -0.154 38.139 38.487 -0.323 0.000 0.965 102 N HN 0.107 nan 8.380 nan 0.000 0.438 103 F N 0.845 120.766 119.950 -0.048 0.000 2.206 103 F HA 0.090 4.617 4.527 -0.000 0.000 0.298 103 F C 2.235 178.022 175.800 -0.022 0.000 1.090 103 F CA 0.497 58.464 58.000 -0.054 0.000 1.323 103 F CB -0.485 38.467 39.000 -0.080 0.000 1.028 103 F HN -0.123 nan 8.300 nan 0.000 0.492 104 R N 0.494 121.065 120.500 0.118 0.000 2.073 104 R HA -0.105 4.235 4.340 -0.001 0.000 0.234 104 R C 2.226 178.545 176.300 0.032 0.000 1.134 104 R CA 1.274 57.421 56.100 0.078 0.000 0.952 104 R CB -0.733 29.590 30.300 0.038 0.000 0.850 104 R HN 0.283 nan 8.270 nan 0.000 0.433 105 L N 0.319 121.509 121.223 -0.055 0.000 1.971 105 L HA -0.261 4.078 4.340 -0.001 0.000 0.215 105 L C 2.393 179.240 176.870 -0.039 0.000 1.072 105 L CA 1.056 55.794 54.840 -0.170 0.000 0.758 105 L CB -0.722 41.084 42.059 -0.422 0.000 0.889 105 L HN 0.221 nan 8.230 nan 0.000 0.433 106 L N 0.648 121.882 121.223 0.018 0.000 2.021 106 L HA -0.182 4.157 4.340 -0.001 0.000 0.215 106 L C 2.350 179.284 176.870 0.105 0.000 1.074 106 L CA 2.387 57.280 54.840 0.089 0.000 0.760 106 L CB -1.444 40.706 42.059 0.152 0.000 0.889 106 L HN 0.240 nan 8.230 nan 0.000 0.433 107 G N -1.382 107.504 108.800 0.144 0.000 2.402 107 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.216 107 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.216 107 G C 1.471 176.429 174.900 0.095 0.000 1.162 107 G CA 0.787 45.982 45.100 0.158 0.000 0.777 107 G HN 0.580 nan 8.290 nan 0.000 0.539 108 N N 0.029 118.782 118.700 0.088 0.000 2.149 108 N HA -0.145 4.595 4.740 -0.001 0.000 0.188 108 N C 2.382 177.935 175.510 0.071 0.000 1.019 108 N CA 1.322 54.423 53.050 0.085 0.000 0.857 108 N CB -0.082 38.454 38.487 0.081 0.000 0.997 108 N HN 0.293 nan 8.380 nan 0.000 0.426 109 V N 0.245 120.200 119.914 0.069 0.000 2.548 109 V HA -0.061 4.058 4.120 -0.001 0.000 0.249 109 V C 1.987 178.069 176.094 -0.020 0.000 1.055 109 V CA 0.991 63.320 62.300 0.048 0.000 1.065 109 V CB -0.485 31.388 31.823 0.083 0.000 0.681 109 V HN 0.182 nan 8.190 nan 0.000 0.462 110 L N 0.577 121.775 121.223 -0.042 0.000 2.079 110 L HA -0.082 4.258 4.340 -0.001 0.000 0.210 110 L C 2.447 179.236 176.870 -0.136 0.000 1.081 110 L CA 2.487 57.254 54.840 -0.123 0.000 0.752 110 L CB -0.748 41.177 42.059 -0.222 0.000 0.896 110 L HN 0.239 nan 8.230 nan 0.000 0.433 111 V N -1.433 118.441 119.914 -0.065 0.000 2.358 111 V HA -0.310 3.809 4.120 -0.001 0.000 0.246 111 V C 2.614 178.605 176.094 -0.173 0.000 1.047 111 V CA 1.743 63.989 62.300 -0.090 0.000 1.035 111 V CB -0.754 31.126 31.823 0.094 0.000 0.658 111 V HN 0.623 nan 8.190 nan 0.000 0.452 112 C N -0.523 118.735 119.300 -0.069 0.000 2.429 112 C HA -0.112 4.348 4.460 -0.001 0.000 0.277 112 C C 2.757 177.693 174.990 -0.092 0.000 1.262 112 C CA 0.839 59.820 59.018 -0.062 0.000 1.733 112 C CB -0.853 26.869 27.740 -0.030 0.000 2.010 112 C HN 0.441 nan 8.230 nan 0.000 0.483 113 V N 1.231 121.086 119.914 -0.098 0.000 2.287 113 V HA -0.264 3.855 4.120 -0.001 0.000 0.248 113 V C 2.339 178.359 176.094 -0.123 0.000 1.053 113 V CA 2.060 64.320 62.300 -0.067 0.000 1.027 113 V CB -0.719 31.033 31.823 -0.118 0.000 0.646 113 V HN 0.554 nan 8.190 nan 0.000 0.447 114 L N 0.117 121.160 121.223 -0.300 0.000 2.012 114 L HA -0.200 4.140 4.340 -0.001 0.000 0.210 114 L C 2.792 179.417 176.870 -0.410 0.000 1.073 114 L CA 1.760 56.370 54.840 -0.383 0.000 0.748 114 L CB -0.972 40.637 42.059 -0.751 0.000 0.891 114 L HN 0.360 nan 8.230 nan 0.000 0.431 115 A N -1.035 121.377 122.820 -0.680 0.000 1.917 115 A HA -0.310 4.010 4.320 -0.001 0.000 0.219 115 A C 2.260 179.840 177.584 -0.006 0.000 1.182 115 A CA 1.964 53.810 52.037 -0.319 0.000 0.633 115 A CB -1.111 17.830 19.000 -0.098 0.000 0.819 115 A HN 0.546 nan 8.150 nan 0.000 0.448 116 H N -1.451 117.565 119.070 -0.090 0.000 2.319 116 H HA -0.193 4.362 4.556 -0.001 0.000 0.299 116 H C 2.081 177.373 175.328 -0.060 0.000 1.092 116 H CA 2.112 58.142 56.048 -0.030 0.000 1.302 116 H CB -0.136 29.638 29.762 0.020 0.000 1.373 116 H HN 0.735 nan 8.280 nan 0.000 0.497 117 H N -1.284 117.574 119.070 -0.355 0.000 2.363 117 H HA -0.085 4.471 4.556 -0.000 0.000 0.301 117 H C 1.750 176.710 175.328 -0.613 0.000 1.074 117 H CA 1.061 56.745 56.048 -0.607 0.000 1.354 117 H CB 0.011 29.269 29.762 -0.840 0.000 1.397 117 H HN 0.344 nan 8.280 nan 0.000 0.516 118 F N 0.619 120.577 119.950 0.013 0.000 2.789 118 F HA 0.160 4.687 4.527 -0.001 0.000 0.300 118 F C 1.948 177.782 175.800 0.056 0.000 1.132 118 F CA 0.419 58.444 58.000 0.042 0.000 1.404 118 F CB -0.159 38.901 39.000 0.100 0.000 1.114 118 F HN 0.205 nan 8.300 nan 0.000 0.584 119 G N 1.930 110.819 108.800 0.150 0.000 2.627 119 G HA2 -0.489 3.471 3.960 -0.001 0.000 0.312 119 G HA3 -0.489 3.471 3.960 -0.001 0.000 0.312 119 G C 1.450 176.457 174.900 0.179 0.000 1.299 119 G CA 0.884 46.053 45.100 0.115 0.000 0.989 119 G HN 0.458 nan 8.290 nan 0.000 0.547 120 K N 0.615 121.090 120.400 0.125 0.000 2.144 120 K HA -0.259 4.061 4.320 -0.001 0.000 0.209 120 K C 2.066 178.749 176.600 0.138 0.000 1.047 120 K CA 2.661 59.017 56.287 0.115 0.000 0.927 120 K CB -0.388 32.159 32.500 0.078 0.000 0.716 120 K HN 0.610 nan 8.250 nan 0.000 0.454 121 E N 0.438 120.741 120.200 0.171 0.000 2.097 121 E HA -0.158 4.192 4.350 -0.001 0.000 0.196 121 E C 0.846 177.555 176.600 0.182 0.000 1.000 121 E CA 1.247 57.747 56.400 0.167 0.000 0.804 121 E CB -0.290 29.537 29.700 0.211 0.000 0.740 121 E HN 0.377 nan 8.360 nan 0.000 0.454 122 F N 2.699 122.712 119.950 0.106 0.000 2.625 122 F HA 0.007 4.534 4.527 -0.001 0.000 0.373 122 F C 0.283 176.127 175.800 0.074 0.000 1.158 122 F CA -0.212 57.837 58.000 0.082 0.000 1.354 122 F CB -0.875 38.192 39.000 0.112 0.000 1.692 122 F HN -0.170 nan 8.300 nan 0.000 0.634 123 T N 0.681 115.208 114.554 -0.045 0.000 2.855 123 T HA 0.044 4.393 4.350 -0.001 0.000 0.322 123 T C -1.353 173.252 174.700 -0.157 0.000 1.088 123 T CA -1.263 60.803 62.100 -0.057 0.000 1.104 123 T CB 0.723 69.567 68.868 -0.040 0.000 0.996 123 T HN 0.122 nan 8.240 nan 0.000 0.549 124 P HA -0.130 nan 4.420 nan 0.000 0.219 124 P C -1.443 175.801 177.300 -0.095 0.000 1.158 124 P CA 1.705 64.772 63.100 -0.055 0.000 0.895 124 P CB -1.304 30.389 31.700 -0.012 0.000 0.792 125 P HA -0.055 nan 4.420 nan 0.000 0.221 125 P C 1.506 178.731 177.300 -0.125 0.000 1.150 125 P CA 0.889 63.941 63.100 -0.080 0.000 0.800 125 P CB -0.435 31.231 31.700 -0.056 0.000 0.787 126 V N 0.200 119.984 119.914 -0.216 0.000 2.379 126 V HA -0.235 3.884 4.120 -0.001 0.000 0.245 126 V C 2.797 178.668 176.094 -0.372 0.000 1.044 126 V CA 1.793 63.922 62.300 -0.285 0.000 1.036 126 V CB -1.377 30.212 31.823 -0.389 0.000 0.664 126 V HN 0.155 nan 8.190 nan 0.000 0.453 127 Q N 0.519 119.955 119.800 -0.606 0.000 2.061 127 Q HA -0.255 4.085 4.340 -0.001 0.000 0.204 127 Q C 2.272 178.275 176.000 0.005 0.000 0.984 127 Q CA 2.312 57.933 55.803 -0.304 0.000 0.846 127 Q CB -0.361 28.326 28.738 -0.086 0.000 0.902 127 Q HN 0.591 nan 8.270 nan 0.000 0.421 128 A N 0.924 123.724 122.820 -0.033 0.000 1.892 128 A HA -0.222 4.098 4.320 -0.001 0.000 0.218 128 A C 2.321 179.909 177.584 0.006 0.000 1.188 128 A CA 2.145 54.184 52.037 0.004 0.000 0.631 128 A CB -1.192 17.799 19.000 -0.015 0.000 0.822 128 A HN 0.622 nan 8.150 nan 0.000 0.447 129 A N -1.808 120.993 122.820 -0.030 0.000 1.877 129 A HA -0.080 4.240 4.320 -0.001 0.000 0.216 129 A C 2.117 179.661 177.584 -0.067 0.000 1.186 129 A CA 1.612 53.606 52.037 -0.072 0.000 0.620 129 A CB -0.836 18.085 19.000 -0.131 0.000 0.822 129 A HN 0.565 nan 8.150 nan 0.000 0.443 130 Y N 0.603 120.903 120.300 -0.000 0.000 2.224 130 Y HA -0.230 4.320 4.550 -0.000 0.000 0.289 130 Y C 2.842 178.798 175.900 0.093 0.000 1.146 130 Y CA 1.838 59.987 58.100 0.080 0.000 1.182 130 Y CB -0.140 38.450 38.460 0.217 0.000 0.983 130 Y HN 0.362 nan 8.280 nan 0.000 0.524 131 Q N 0.424 120.347 119.800 0.205 0.000 2.135 131 Q HA -0.217 4.123 4.340 -0.001 0.000 0.204 131 Q C 2.036 178.094 176.000 0.097 0.000 0.981 131 Q CA 1.495 57.387 55.803 0.148 0.000 0.856 131 Q CB -0.332 28.474 28.738 0.113 0.000 0.902 131 Q HN 0.534 nan 8.270 nan 0.000 0.425 132 K N 0.149 120.582 120.400 0.055 0.000 1.985 132 K HA -0.101 4.219 4.320 -0.001 0.000 0.210 132 K C 2.302 178.918 176.600 0.027 0.000 1.047 132 K CA 1.518 57.822 56.287 0.028 0.000 0.932 132 K CB -0.292 32.209 32.500 0.002 0.000 0.716 132 K HN 0.012 nan 8.250 nan 0.000 0.439 133 V N 1.532 121.450 119.914 0.008 0.000 2.252 133 V HA -0.264 3.856 4.120 -0.001 0.000 0.249 133 V C 2.426 178.557 176.094 0.061 0.000 1.056 133 V CA 1.794 64.096 62.300 0.004 0.000 1.022 133 V CB -0.737 31.059 31.823 -0.044 0.000 0.641 133 V HN 0.087 nan 8.190 nan 0.000 0.445 134 V N 0.457 120.464 119.914 0.154 0.000 2.324 134 V HA -0.312 3.808 4.120 -0.001 0.000 0.250 134 V C 2.737 178.881 176.094 0.083 0.000 1.060 134 V CA 2.245 64.664 62.300 0.198 0.000 1.042 134 V CB -1.310 30.641 31.823 0.214 0.000 0.650 134 V HN 0.586 nan 8.190 nan 0.000 0.450 135 A N 0.436 123.296 122.820 0.066 0.000 1.873 135 A HA -0.041 4.279 4.320 -0.001 0.000 0.215 135 A C 2.462 180.048 177.584 0.003 0.000 1.186 135 A CA 1.847 53.910 52.037 0.043 0.000 0.616 135 A CB -1.320 17.708 19.000 0.046 0.000 0.823 135 A HN 0.515 nan 8.150 nan 0.000 0.442 136 G N -0.229 108.564 108.800 -0.012 0.000 2.476 136 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.218 136 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.218 136 G C 1.527 176.352 174.900 -0.125 0.000 1.164 136 G CA 1.540 46.618 45.100 -0.038 0.000 0.768 136 G HN 0.353 nan 8.290 nan 0.000 0.560 137 V N 1.682 121.470 119.914 -0.210 0.000 2.332 137 V HA -0.170 3.949 4.120 -0.001 0.000 0.248 137 V C 3.332 179.140 176.094 -0.477 0.000 1.055 137 V CA 2.112 64.102 62.300 -0.517 0.000 1.038 137 V CB -1.105 30.342 31.823 -0.627 0.000 0.651 137 V HN 0.514 nan 8.190 nan 0.000 0.450 138 A N 0.545 123.236 122.820 -0.216 0.000 1.865 138 A HA -0.267 4.052 4.320 -0.001 0.000 0.217 138 A C 2.094 179.636 177.584 -0.071 0.000 1.191 138 A CA 2.233 54.207 52.037 -0.105 0.000 0.623 138 A CB -0.826 18.225 19.000 0.086 0.000 0.826 138 A HN 0.577 nan 8.150 nan 0.000 0.444 139 N N 0.542 119.247 118.700 0.008 0.000 2.021 139 N HA -0.218 4.521 4.740 -0.001 0.000 0.198 139 N C 1.888 177.441 175.510 0.073 0.000 1.041 139 N CA 2.068 55.186 53.050 0.114 0.000 0.862 139 N CB -0.851 37.689 38.487 0.089 0.000 1.048 139 N HN 0.484 nan 8.380 nan 0.000 0.427 140 A N 0.851 123.634 122.820 -0.062 0.000 1.986 140 A HA -0.119 4.201 4.320 -0.001 0.000 0.220 140 A C 2.365 179.884 177.584 -0.109 0.000 1.171 140 A CA 1.123 53.118 52.037 -0.069 0.000 0.640 140 A CB -0.718 18.230 19.000 -0.086 0.000 0.811 140 A HN 0.311 nan 8.150 nan 0.000 0.451 141 L N -1.450 119.578 121.223 -0.324 0.000 2.240 141 L HA -0.042 4.298 4.340 -0.001 0.000 0.211 141 L C 2.727 179.410 176.870 -0.311 0.000 1.106 141 L CA 0.842 55.397 54.840 -0.475 0.000 0.793 141 L CB -0.267 41.131 42.059 -1.101 0.000 0.927 141 L HN 0.448 nan 8.230 nan 0.000 0.446 142 A N -1.778 120.984 122.820 -0.097 0.000 2.208 142 A HA -0.191 4.129 4.320 -0.001 0.000 0.209 142 A C 1.706 179.123 177.584 -0.278 0.000 1.161 142 A CA 0.498 52.596 52.037 0.102 0.000 0.782 142 A CB -0.585 18.604 19.000 0.316 0.000 0.816 142 A HN 0.427 nan 8.150 nan 0.000 0.477 143 H N 0.971 119.873 119.070 -0.280 0.000 2.292 143 H HA -0.155 4.400 4.556 -0.001 0.000 0.292 143 H C 1.377 176.514 175.328 -0.317 0.000 1.100 143 H CA 2.184 58.066 56.048 -0.276 0.000 1.238 143 H CB 0.161 29.901 29.762 -0.036 0.000 1.355 143 H HN 0.166 nan 8.280 nan 0.000 0.484 144 K N 0.126 120.360 120.400 -0.277 0.000 2.574 144 K HA -0.093 4.227 4.320 -0.001 0.000 0.193 144 K C 1.249 177.656 176.600 -0.321 0.000 1.035 144 K CA 0.434 56.545 56.287 -0.294 0.000 0.982 144 K CB -0.319 32.046 32.500 -0.225 0.000 0.795 144 K HN 0.478 nan 8.250 nan 0.000 0.491 145 Y N -0.034 120.091 120.300 -0.292 0.000 2.397 145 Y HA -0.026 4.524 4.550 0.000 0.000 0.292 145 Y C 1.255 177.080 175.900 -0.125 0.000 1.115 145 Y CA 0.089 58.083 58.100 -0.178 0.000 1.208 145 Y CB -0.021 38.351 38.460 -0.147 0.000 1.046 145 Y HN 0.116 nan 8.280 nan 0.000 0.552 146 H N 0.000 119.091 119.070 0.034 0.000 2.539 146 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 146 H CA 0.000 56.000 56.048 -0.080 0.000 1.023 146 H CB 0.000 29.678 29.762 -0.140 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496