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 1jy7_1_S 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 0.000 176.161 176.094 0.112 0.000 1.182 1 V CA 0.000 62.327 62.300 0.045 0.000 1.235 1 V CB 0.000 31.843 31.823 0.034 0.000 1.184 2 H N -0.617 118.437 119.070 -0.027 0.000 1.822 2 H HA 0.270 4.826 4.556 -0.000 0.000 0.118 2 H C 0.149 175.458 175.328 -0.032 0.000 0.968 2 H CA 0.016 56.049 56.048 -0.025 0.000 0.433 2 H CB -0.061 29.688 29.762 -0.022 0.000 0.336 2 H HN 0.310 nan 8.280 nan 0.000 0.230 3 L N 4.315 125.552 121.223 0.024 0.000 2.667 3 L HA -0.004 4.336 4.340 -0.000 0.000 0.278 3 L C 0.642 177.489 176.870 -0.038 0.000 1.217 3 L CA 1.173 55.972 54.840 -0.069 0.000 0.935 3 L CB 0.389 42.400 42.059 -0.079 0.000 1.193 3 L HN 0.363 nan 8.230 nan 0.000 0.493 4 T N 1.035 115.548 114.554 -0.069 0.000 2.909 4 T HA 0.265 4.615 4.350 -0.000 0.000 0.289 4 T C -1.644 173.031 174.700 -0.042 0.000 1.005 4 T CA -1.933 60.146 62.100 -0.035 0.000 1.084 4 T CB 1.597 70.440 68.868 -0.042 0.000 0.975 4 T HN 0.310 nan 8.240 nan 0.000 0.509 5 P HA -0.377 nan 4.420 nan 0.000 0.223 5 P C 1.821 179.100 177.300 -0.034 0.000 1.073 5 P CA 2.195 65.280 63.100 -0.025 0.000 1.008 5 P CB 0.024 31.714 31.700 -0.017 0.000 0.760 6 E N 0.214 120.393 120.200 -0.036 0.000 2.051 6 E HA -0.232 4.118 4.350 -0.000 0.000 0.192 6 E C 1.861 178.427 176.600 -0.056 0.000 0.991 6 E CA 1.664 58.041 56.400 -0.039 0.000 0.799 6 E CB -1.307 28.372 29.700 -0.036 0.000 0.748 6 E HN 0.392 nan 8.360 nan 0.000 0.449 7 E N 1.109 121.263 120.200 -0.076 0.000 2.049 7 E HA -0.233 4.117 4.350 -0.000 0.000 0.198 7 E C 2.109 178.638 176.600 -0.119 0.000 1.007 7 E CA 1.816 58.149 56.400 -0.110 0.000 0.809 7 E CB -0.163 29.457 29.700 -0.134 0.000 0.749 7 E HN 0.089 nan 8.360 nan 0.000 0.450 8 K N 0.948 121.291 120.400 -0.095 0.000 2.052 8 K HA -0.247 4.073 4.320 -0.000 0.000 0.215 8 K C 2.233 178.787 176.600 -0.077 0.000 1.053 8 K CA 2.349 58.584 56.287 -0.086 0.000 0.934 8 K CB -0.476 31.992 32.500 -0.055 0.000 0.717 8 K HN 0.190 nan 8.250 nan 0.000 0.450 9 S N -0.578 115.092 115.700 -0.051 0.000 2.362 9 S HA 0.031 4.501 4.470 -0.000 0.000 0.221 9 S C 2.234 176.824 174.600 -0.017 0.000 1.032 9 S CA 0.811 58.995 58.200 -0.026 0.000 0.973 9 S CB -0.702 62.490 63.200 -0.014 0.000 0.849 9 S HN 0.373 nan 8.310 nan 0.000 0.465 10 A N 1.915 124.717 122.820 -0.030 0.000 1.903 10 A HA -0.055 4.265 4.320 -0.000 0.000 0.219 10 A C 2.439 180.028 177.584 0.010 0.000 1.191 10 A CA 2.111 54.142 52.037 -0.009 0.000 0.638 10 A CB -1.449 17.531 19.000 -0.034 0.000 0.823 10 A HN 0.489 nan 8.150 nan 0.000 0.451 11 V N 0.530 120.371 119.914 -0.121 0.000 2.287 11 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 11 V C 2.959 179.057 176.094 0.007 0.000 1.053 11 V CA 2.586 64.707 62.300 -0.298 0.000 1.027 11 V CB -1.549 29.935 31.823 -0.566 0.000 0.646 11 V HN 0.844 nan 8.190 nan 0.000 0.447 12 T N -1.168 113.396 114.554 0.017 0.000 2.915 12 T HA -0.063 4.287 4.350 -0.000 0.000 0.269 12 T C 1.925 176.754 174.700 0.215 0.000 1.071 12 T CA 1.208 63.390 62.100 0.137 0.000 1.132 12 T CB -0.440 68.464 68.868 0.061 0.000 0.878 12 T HN 0.481 nan 8.240 nan 0.000 0.479 13 A N 2.236 125.148 122.820 0.154 0.000 1.859 13 A HA 0.028 4.348 4.320 -0.000 0.000 0.217 13 A C 2.438 180.139 177.584 0.195 0.000 1.198 13 A CA 1.620 53.738 52.037 0.135 0.000 0.629 13 A CB -1.085 17.967 19.000 0.087 0.000 0.830 13 A HN 0.507 nan 8.150 nan 0.000 0.446 14 L N -2.238 119.171 121.223 0.310 0.000 1.994 14 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 14 L C 2.621 179.808 176.870 0.528 0.000 1.071 14 L CA 1.551 56.643 54.840 0.420 0.000 0.745 14 L CB -0.627 41.888 42.059 0.759 0.000 0.892 14 L HN 0.734 nan 8.230 nan 0.000 0.431 15 W N 1.073 122.592 121.300 0.364 0.000 2.303 15 W HA -0.258 4.402 4.660 -0.000 0.000 0.287 15 W C 1.927 178.564 176.519 0.197 0.000 1.213 15 W CA 1.409 58.925 57.345 0.285 0.000 1.203 15 W CB -0.161 29.445 29.460 0.245 0.000 1.136 15 W HN 0.275 nan 8.180 nan 0.000 0.547 16 G N 0.083 109.020 108.800 0.228 0.000 2.408 16 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.215 16 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.215 16 G C 1.328 176.246 174.900 0.029 0.000 1.156 16 G CA 0.456 45.610 45.100 0.090 0.000 0.793 16 G HN 0.224 nan 8.290 nan 0.000 0.535 17 K N 0.431 120.867 120.400 0.060 0.000 2.522 17 K HA 0.202 4.522 4.320 -0.000 0.000 0.194 17 K C -0.218 176.479 176.600 0.163 0.000 1.026 17 K CA -0.254 56.050 56.287 0.028 0.000 1.119 17 K CB 0.776 33.191 32.500 -0.143 0.000 0.856 17 K HN 0.112 nan 8.250 nan 0.000 0.513 18 V N 3.008 122.977 119.914 0.090 0.000 2.389 18 V HA -0.007 4.113 4.120 -0.000 0.000 0.264 18 V C 0.390 176.406 176.094 -0.130 0.000 1.049 18 V CA -0.849 61.423 62.300 -0.047 0.000 0.932 18 V CB 0.546 32.070 31.823 -0.499 0.000 1.011 18 V HN 0.307 nan 8.190 nan 0.000 0.475 19 N N 4.579 123.253 118.700 -0.043 0.000 2.399 19 N HA -0.044 4.696 4.740 -0.000 0.000 0.284 19 N C 1.065 176.512 175.510 -0.104 0.000 1.283 19 N CA 0.362 53.382 53.050 -0.050 0.000 0.972 19 N CB 1.384 39.870 38.487 -0.002 0.000 1.328 19 N HN 0.545 nan 8.380 nan 0.000 0.486 20 V N 3.256 123.095 119.914 -0.125 0.000 2.568 20 V HA -0.177 3.943 4.120 -0.000 0.000 0.253 20 V C 0.845 176.897 176.094 -0.071 0.000 1.072 20 V CA 1.835 64.060 62.300 -0.124 0.000 1.084 20 V CB -0.126 31.640 31.823 -0.094 0.000 0.676 20 V HN 0.584 nan 8.190 nan 0.000 0.469 21 D N -0.781 119.589 120.400 -0.049 0.000 2.325 21 D HA 0.066 4.706 4.640 -0.000 0.000 0.225 21 D C 1.412 177.698 176.300 -0.025 0.000 1.096 21 D CA 0.174 54.156 54.000 -0.031 0.000 0.844 21 D CB 0.571 41.357 40.800 -0.024 0.000 0.925 21 D HN 0.587 nan 8.370 nan 0.000 0.513 22 E N -0.197 119.986 120.200 -0.029 0.000 2.870 22 E HA 0.028 4.378 4.350 -0.000 0.000 0.185 22 E C 2.361 178.945 176.600 -0.027 0.000 1.084 22 E CA 0.109 56.507 56.400 -0.003 0.000 1.246 22 E CB -0.056 29.672 29.700 0.046 0.000 1.382 22 E HN -0.056 nan 8.360 nan 0.000 0.492 23 V N 2.095 121.962 119.914 -0.079 0.000 2.278 23 V HA -0.282 3.838 4.120 -0.000 0.000 0.251 23 V C 2.417 178.442 176.094 -0.115 0.000 1.062 23 V CA 2.441 64.640 62.300 -0.169 0.000 1.038 23 V CB -1.379 30.280 31.823 -0.274 0.000 0.646 23 V HN 0.402 nan 8.190 nan 0.000 0.447 24 G N -0.022 108.735 108.800 -0.072 0.000 2.491 24 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.218 24 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.218 24 G C 1.606 176.500 174.900 -0.010 0.000 1.180 24 G CA 1.072 46.160 45.100 -0.020 0.000 0.774 24 G HN 0.633 nan 8.290 nan 0.000 0.562 25 G N -0.017 108.776 108.800 -0.012 0.000 2.422 25 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.218 25 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.218 25 G C 1.549 176.440 174.900 -0.015 0.000 1.140 25 G CA 1.097 46.195 45.100 -0.003 0.000 0.775 25 G HN 0.542 nan 8.290 nan 0.000 0.545 26 E N 0.253 120.435 120.200 -0.031 0.000 2.106 26 E HA 0.037 4.387 4.350 -0.000 0.000 0.192 26 E C 2.720 179.284 176.600 -0.060 0.000 0.984 26 E CA 0.818 57.195 56.400 -0.038 0.000 0.806 26 E CB -0.133 29.545 29.700 -0.037 0.000 0.750 26 E HN 0.346 nan 8.360 nan 0.000 0.458 27 A N 1.540 124.317 122.820 -0.072 0.000 1.872 27 A HA -0.115 4.205 4.320 -0.000 0.000 0.214 27 A C 2.170 179.738 177.584 -0.027 0.000 1.187 27 A CA 0.796 52.792 52.037 -0.069 0.000 0.614 27 A CB -0.656 18.293 19.000 -0.085 0.000 0.826 27 A HN 0.404 nan 8.150 nan 0.000 0.442 28 L N -0.045 121.177 121.223 -0.002 0.000 2.131 28 L HA -0.127 4.213 4.340 -0.000 0.000 0.210 28 L C 2.236 179.084 176.870 -0.037 0.000 1.092 28 L CA 2.248 57.092 54.840 0.008 0.000 0.759 28 L CB -1.431 40.654 42.059 0.044 0.000 0.903 28 L HN 0.415 nan 8.230 nan 0.000 0.435 29 G N -0.266 108.513 108.800 -0.035 0.000 2.434 29 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.214 29 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.214 29 G C 1.620 176.482 174.900 -0.064 0.000 1.202 29 G CA 0.263 45.335 45.100 -0.046 0.000 0.788 29 G HN 0.311 nan 8.290 nan 0.000 0.539 30 R N -0.248 120.208 120.500 -0.073 0.000 2.139 30 R HA -0.073 4.267 4.340 -0.000 0.000 0.243 30 R C 2.493 178.713 176.300 -0.133 0.000 1.145 30 R CA 1.181 57.217 56.100 -0.108 0.000 0.976 30 R CB -0.663 29.567 30.300 -0.117 0.000 0.866 30 R HN 0.398 nan 8.270 nan 0.000 0.449 31 L N 1.296 122.474 121.223 -0.074 0.000 2.012 31 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 31 L C 2.057 178.877 176.870 -0.083 0.000 1.073 31 L CA 1.671 56.495 54.840 -0.027 0.000 0.748 31 L CB -0.347 41.747 42.059 0.058 0.000 0.891 31 L HN 0.102 nan 8.230 nan 0.000 0.431 32 L N -1.760 119.418 121.223 -0.074 0.000 2.201 32 L HA -0.152 4.188 4.340 -0.000 0.000 0.212 32 L C 2.279 179.083 176.870 -0.109 0.000 1.105 32 L CA 0.599 55.398 54.840 -0.069 0.000 0.775 32 L CB -0.541 41.489 42.059 -0.049 0.000 0.913 32 L HN 0.165 nan 8.230 nan 0.000 0.440 33 V N -1.108 118.724 119.914 -0.137 0.000 2.331 33 V HA -0.144 3.976 4.120 -0.000 0.000 0.242 33 V C 2.291 178.246 176.094 -0.231 0.000 1.034 33 V CA 1.097 63.309 62.300 -0.147 0.000 1.027 33 V CB 0.174 31.922 31.823 -0.125 0.000 0.667 33 V HN 0.141 nan 8.190 nan 0.000 0.457 34 V N -1.323 118.369 119.914 -0.370 0.000 2.548 34 V HA -0.114 4.006 4.120 -0.000 0.000 0.249 34 V C 0.705 176.311 176.094 -0.813 0.000 1.055 34 V CA 1.287 63.220 62.300 -0.611 0.000 1.065 34 V CB -0.590 30.724 31.823 -0.848 0.000 0.681 34 V HN 0.602 nan 8.190 nan 0.000 0.462 35 Y N -0.935 119.147 120.300 -0.364 0.000 2.837 35 Y HA 0.407 4.957 4.550 -0.000 0.000 0.356 35 Y C -1.769 173.644 175.900 -0.811 0.000 1.035 35 Y CA -3.426 54.172 58.100 -0.837 0.000 1.165 35 Y CB 0.311 38.141 38.460 -1.050 0.000 1.147 35 Y HN 0.142 nan 8.280 nan 0.000 0.628 36 P HA -0.244 nan 4.420 nan 0.000 0.218 36 P C 1.338 178.632 177.300 -0.010 0.000 1.154 36 P CA 2.271 65.311 63.100 -0.101 0.000 0.872 36 P CB -0.068 31.654 31.700 0.036 0.000 0.790 37 W N -0.158 121.231 121.300 0.148 0.000 2.538 37 W HA -0.075 4.585 4.660 -0.000 0.000 0.254 37 W C 1.277 177.923 176.519 0.211 0.000 1.249 37 W CA 1.435 58.861 57.345 0.136 0.000 1.253 37 W CB -2.388 27.139 29.460 0.112 0.000 1.130 37 W HN -0.023 nan 8.180 nan 0.000 0.618 38 T N -2.452 112.085 114.554 -0.029 0.000 3.113 38 T HA 0.011 4.361 4.350 -0.000 0.000 0.256 38 T C 1.490 176.425 174.700 0.392 0.000 1.131 38 T CA 0.863 63.117 62.100 0.256 0.000 1.074 38 T CB -0.281 68.636 68.868 0.081 0.000 0.944 38 T HN 0.441 nan 8.240 nan 0.000 0.516 39 Q N 0.760 120.703 119.800 0.239 0.000 2.172 39 Q HA 0.026 4.366 4.340 -0.000 0.000 0.200 39 Q C 2.464 178.569 176.000 0.175 0.000 0.964 39 Q CA 0.775 56.719 55.803 0.236 0.000 0.855 39 Q CB -0.219 28.596 28.738 0.128 0.000 0.918 39 Q HN 0.569 nan 8.270 nan 0.000 0.444 40 R N 0.398 120.952 120.500 0.089 0.000 2.154 40 R HA -0.201 4.139 4.340 -0.000 0.000 0.248 40 R C 1.353 177.500 176.300 -0.255 0.000 1.155 40 R CA 1.553 57.586 56.100 -0.113 0.000 0.979 40 R CB -0.195 29.962 30.300 -0.239 0.000 0.869 40 R HN 0.209 nan 8.270 nan 0.000 0.452 41 F N -0.838 119.014 119.950 -0.163 0.000 2.558 41 F HA 0.066 4.593 4.527 -0.000 0.000 0.298 41 F C 0.488 175.839 175.800 -0.748 0.000 1.119 41 F CA 0.485 58.202 58.000 -0.472 0.000 1.451 41 F CB 0.278 38.867 39.000 -0.686 0.000 1.091 41 F HN -0.091 nan 8.300 nan 0.000 0.563 42 F N -0.136 119.770 119.950 -0.072 0.000 2.664 42 F HA 0.270 4.797 4.527 -0.000 0.000 0.322 42 F C 1.166 176.851 175.800 -0.192 0.000 1.324 42 F CA -0.712 57.080 58.000 -0.348 0.000 1.154 42 F CB -0.416 38.208 39.000 -0.626 0.000 1.236 42 F HN -0.074 nan 8.300 nan 0.000 0.532 43 E N 0.448 120.653 120.200 0.008 0.000 2.028 43 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 43 E C 2.193 178.860 176.600 0.112 0.000 0.988 43 E CA 1.711 58.141 56.400 0.050 0.000 0.799 43 E CB -0.065 29.642 29.700 0.012 0.000 0.755 43 E HN 0.492 nan 8.360 nan 0.000 0.447 44 S N 0.808 116.580 115.700 0.119 0.000 2.441 44 S HA -0.177 4.293 4.470 -0.000 0.000 0.242 44 S C 1.705 176.535 174.600 0.384 0.000 1.018 44 S CA 0.967 59.293 58.200 0.211 0.000 0.988 44 S CB -0.788 62.536 63.200 0.207 0.000 0.778 44 S HN 0.254 nan 8.310 nan 0.000 0.498 45 F N 2.416 122.425 119.950 0.098 0.000 2.604 45 F HA 0.234 4.761 4.527 -0.000 0.000 0.298 45 F C 2.110 177.939 175.800 0.048 0.000 1.131 45 F CA -0.033 58.010 58.000 0.071 0.000 1.457 45 F CB -0.200 38.841 39.000 0.068 0.000 1.095 45 F HN 0.608 nan 8.300 nan 0.000 0.574 46 G N 0.383 109.325 108.800 0.236 0.000 2.601 46 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.224 46 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.224 46 G C -1.104 173.861 174.900 0.109 0.000 1.171 46 G CA -0.321 44.859 45.100 0.135 0.000 1.009 46 G HN 0.120 nan 8.290 nan 0.000 0.589 47 D N 1.411 121.859 120.400 0.079 0.000 2.325 47 D HA 0.554 5.194 4.640 -0.000 0.000 0.251 47 D C 0.815 177.152 176.300 0.063 0.000 1.196 47 D CA 0.036 54.072 54.000 0.060 0.000 0.866 47 D CB 0.428 41.252 40.800 0.040 0.000 1.101 47 D HN 0.456 nan 8.370 nan 0.000 0.476 48 L N 3.330 124.589 121.223 0.059 0.000 3.313 48 L HA 0.127 4.467 4.340 -0.000 0.000 0.320 48 L C 1.530 178.420 176.870 0.033 0.000 1.304 48 L CA -0.247 54.624 54.840 0.051 0.000 0.920 48 L CB 0.507 42.607 42.059 0.069 0.000 1.357 48 L HN 0.283 nan 8.230 nan 0.000 0.602 49 S N 0.114 115.831 115.700 0.028 0.000 2.335 49 S HA -0.034 4.436 4.470 -0.000 0.000 0.217 49 S C 1.141 175.748 174.600 0.011 0.000 1.032 49 S CA 1.570 59.782 58.200 0.020 0.000 0.985 49 S CB 0.129 63.341 63.200 0.020 0.000 0.896 49 S HN 0.545 nan 8.310 nan 0.000 0.445 50 T N -0.289 114.269 114.554 0.007 0.000 2.902 50 T HA 0.488 4.838 4.350 -0.000 0.000 0.283 50 T C -1.832 172.864 174.700 -0.006 0.000 1.009 50 T CA -1.790 60.309 62.100 -0.001 0.000 1.051 50 T CB 1.437 70.304 68.868 -0.000 0.000 0.999 50 T HN 0.081 nan 8.240 nan 0.000 0.474 51 P HA -0.129 nan 4.420 nan 0.000 0.218 51 P C 0.743 178.033 177.300 -0.018 0.000 1.146 51 P CA 1.161 64.246 63.100 -0.024 0.000 0.813 51 P CB 0.173 31.853 31.700 -0.034 0.000 0.778 52 D N -0.009 120.384 120.400 -0.012 0.000 2.162 52 D HA -0.035 4.605 4.640 -0.000 0.000 0.203 52 D C 2.146 178.444 176.300 -0.004 0.000 0.967 52 D CA 1.173 55.168 54.000 -0.008 0.000 0.840 52 D CB -0.336 40.460 40.800 -0.006 0.000 0.972 52 D HN 0.114 nan 8.370 nan 0.000 0.482 53 A N 1.196 124.016 122.820 0.000 0.000 1.908 53 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 53 A C 2.558 180.148 177.584 0.010 0.000 1.181 53 A CA 1.237 53.279 52.037 0.007 0.000 0.627 53 A CB -0.753 18.255 19.000 0.014 0.000 0.818 53 A HN 0.117 nan 8.150 nan 0.000 0.445 54 V N -0.101 119.817 119.914 0.006 0.000 2.237 54 V HA -0.278 3.842 4.120 -0.000 0.000 0.245 54 V C 2.581 178.675 176.094 -0.000 0.000 1.046 54 V CA 1.991 64.295 62.300 0.007 0.000 1.007 54 V CB -0.735 31.083 31.823 -0.008 0.000 0.638 54 V HN 0.504 nan 8.190 nan 0.000 0.445 55 M N 0.589 120.184 119.600 -0.008 0.000 2.358 55 M HA -0.010 4.470 4.480 -0.000 0.000 0.264 55 M C 1.641 177.937 176.300 -0.008 0.000 1.064 55 M CA 1.467 56.761 55.300 -0.010 0.000 1.093 55 M CB -1.372 31.221 32.600 -0.011 0.000 1.401 55 M HN 0.451 nan 8.290 nan 0.000 0.440 56 G N 0.729 109.525 108.800 -0.006 0.000 4.125 56 G HA2 0.073 4.033 3.960 -0.000 0.000 0.301 56 G HA3 0.073 4.033 3.960 -0.000 0.000 0.301 56 G C -0.147 174.747 174.900 -0.010 0.000 1.273 56 G CA -0.311 44.784 45.100 -0.008 0.000 1.095 56 G HN 0.292 nan 8.290 nan 0.000 0.582 57 N N 0.784 119.476 118.700 -0.013 0.000 2.479 57 N HA 0.299 5.039 4.740 -0.000 0.000 0.261 57 N C -1.959 173.517 175.510 -0.056 0.000 0.979 57 N CA -1.746 51.289 53.050 -0.025 0.000 0.930 57 N CB 2.965 41.452 38.487 -0.001 0.000 1.172 57 N HN -0.188 nan 8.380 nan 0.000 0.499 58 P HA -0.135 nan 4.420 nan 0.000 0.216 58 P C 0.878 178.096 177.300 -0.137 0.000 1.153 58 P CA 1.573 64.625 63.100 -0.081 0.000 0.858 58 P CB 0.499 32.158 31.700 -0.069 0.000 0.789 59 K N -0.787 119.468 120.400 -0.242 0.000 2.057 59 K HA -0.066 4.254 4.320 -0.000 0.000 0.206 59 K C 2.012 178.305 176.600 -0.511 0.000 1.050 59 K CA 1.045 57.034 56.287 -0.496 0.000 0.935 59 K CB -0.880 31.113 32.500 -0.846 0.000 0.715 59 K HN -0.011 nan 8.250 nan 0.000 0.439 60 V N 2.946 122.688 119.914 -0.287 0.000 2.220 60 V HA -0.320 3.800 4.120 -0.000 0.000 0.246 60 V C 2.271 178.382 176.094 0.029 0.000 1.049 60 V CA 2.233 64.532 62.300 -0.002 0.000 1.003 60 V CB -0.504 31.346 31.823 0.046 0.000 0.634 60 V HN 0.439 nan 8.190 nan 0.000 0.444 61 K N 0.921 121.314 120.400 -0.012 0.000 2.283 61 K HA 0.004 4.324 4.320 -0.000 0.000 0.202 61 K C 1.974 178.576 176.600 0.003 0.000 1.048 61 K CA 1.448 57.735 56.287 -0.000 0.000 0.948 61 K CB -0.372 32.121 32.500 -0.013 0.000 0.742 61 K HN 0.387 nan 8.250 nan 0.000 0.458 62 A N 1.405 124.215 122.820 -0.017 0.000 1.930 62 A HA -0.140 4.180 4.320 -0.000 0.000 0.215 62 A C 1.992 179.608 177.584 0.052 0.000 1.176 62 A CA 1.427 53.460 52.037 -0.006 0.000 0.632 62 A CB -0.669 18.304 19.000 -0.045 0.000 0.819 62 A HN 0.556 nan 8.150 nan 0.000 0.445 63 H N -0.529 118.541 119.070 -0.001 0.000 2.403 63 H HA 0.100 4.656 4.556 -0.000 0.000 0.298 63 H C 2.081 177.482 175.328 0.121 0.000 1.059 63 H CA 1.485 57.598 56.048 0.108 0.000 1.363 63 H CB -0.409 29.510 29.762 0.262 0.000 1.410 63 H HN 0.317 nan 8.280 nan 0.000 0.528 64 G N 0.493 109.344 108.800 0.085 0.000 2.450 64 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.220 64 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.220 64 G C 1.683 176.583 174.900 0.000 0.000 1.130 64 G CA 0.803 45.923 45.100 0.033 0.000 0.760 64 G HN 0.435 nan 8.290 nan 0.000 0.557 65 K N 0.446 120.845 120.400 -0.002 0.000 2.209 65 K HA -0.027 4.293 4.320 -0.000 0.000 0.204 65 K C 2.348 178.954 176.600 0.009 0.000 1.048 65 K CA 0.993 57.283 56.287 0.006 0.000 0.940 65 K CB -0.081 32.422 32.500 0.004 0.000 0.729 65 K HN 0.214 nan 8.250 nan 0.000 0.451 66 K N -0.068 120.303 120.400 -0.048 0.000 2.167 66 K HA -0.044 4.276 4.320 -0.000 0.000 0.203 66 K C 1.882 178.477 176.600 -0.008 0.000 1.052 66 K CA 0.892 57.149 56.287 -0.051 0.000 0.956 66 K CB 0.211 32.636 32.500 -0.125 0.000 0.735 66 K HN -0.005 nan 8.250 nan 0.000 0.451 67 V N 1.902 121.807 119.914 -0.015 0.000 2.358 67 V HA -0.194 3.926 4.120 -0.000 0.000 0.246 67 V C 2.207 178.512 176.094 0.352 0.000 1.047 67 V CA 1.394 63.782 62.300 0.147 0.000 1.035 67 V CB -0.366 31.570 31.823 0.188 0.000 0.658 67 V HN 0.274 nan 8.190 nan 0.000 0.452 68 L N 0.487 121.896 121.223 0.311 0.000 2.201 68 L HA -0.071 4.269 4.340 -0.000 0.000 0.212 68 L C 2.576 179.699 176.870 0.421 0.000 1.105 68 L CA 1.449 56.551 54.840 0.436 0.000 0.775 68 L CB -0.968 41.229 42.059 0.230 0.000 0.913 68 L HN 0.495 nan 8.230 nan 0.000 0.440 69 G N -0.397 108.551 108.800 0.247 0.000 2.442 69 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.219 69 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.219 69 G C 1.719 176.732 174.900 0.188 0.000 1.141 69 G CA 0.791 46.005 45.100 0.190 0.000 0.763 69 G HN 0.484 nan 8.290 nan 0.000 0.554 70 A N -0.071 122.853 122.820 0.173 0.000 1.969 70 A HA 0.237 4.557 4.320 -0.000 0.000 0.218 70 A C 2.117 179.772 177.584 0.117 0.000 1.169 70 A CA 1.022 53.115 52.037 0.094 0.000 0.635 70 A CB -0.378 18.675 19.000 0.087 0.000 0.810 70 A HN 0.309 nan 8.150 nan 0.000 0.445 71 F N 0.347 120.443 119.950 0.243 0.000 2.118 71 F HA -0.087 4.440 4.527 -0.000 0.000 0.293 71 F C 2.812 178.686 175.800 0.124 0.000 1.102 71 F CA 1.600 59.713 58.000 0.188 0.000 1.247 71 F CB -0.490 38.609 39.000 0.165 0.000 1.017 71 F HN 0.111 nan 8.300 nan 0.000 0.475 72 S N -0.256 115.736 115.700 0.488 0.000 2.392 72 S HA -0.263 4.207 4.470 -0.000 0.000 0.232 72 S C 1.778 176.487 174.600 0.182 0.000 1.041 72 S CA 1.621 60.088 58.200 0.445 0.000 1.026 72 S CB -0.445 63.063 63.200 0.513 0.000 0.845 72 S HN 0.397 nan 8.310 nan 0.000 0.465 73 D N 1.024 121.507 120.400 0.140 0.000 2.077 73 D HA -0.063 4.577 4.640 -0.000 0.000 0.197 73 D C 2.259 178.584 176.300 0.041 0.000 0.983 73 D CA 1.403 55.437 54.000 0.056 0.000 0.841 73 D CB -0.645 40.144 40.800 -0.019 0.000 0.992 73 D HN 0.430 nan 8.370 nan 0.000 0.450 74 G N 0.788 109.600 108.800 0.020 0.000 2.479 74 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.220 74 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.220 74 G C 1.598 176.551 174.900 0.089 0.000 1.115 74 G CA 0.395 45.564 45.100 0.114 0.000 0.757 74 G HN 0.282 nan 8.290 nan 0.000 0.560 75 L N 0.746 121.976 121.223 0.012 0.000 2.376 75 L HA 0.339 4.679 4.340 -0.000 0.000 0.219 75 L C 2.614 179.412 176.870 -0.120 0.000 1.133 75 L CA 1.460 56.242 54.840 -0.097 0.000 0.816 75 L CB -0.169 41.733 42.059 -0.262 0.000 0.933 75 L HN 0.185 nan 8.230 nan 0.000 0.449 76 A N -2.753 119.968 122.820 -0.165 0.000 2.308 76 A HA 0.118 4.438 4.320 -0.000 0.000 0.217 76 A C 0.616 177.909 177.584 -0.485 0.000 1.216 76 A CA 0.061 51.909 52.037 -0.315 0.000 0.864 76 A CB -0.342 18.424 19.000 -0.390 0.000 0.902 76 A HN 0.528 nan 8.150 nan 0.000 0.499 77 H N -0.123 118.930 119.070 -0.028 0.000 2.674 77 H HA 0.281 4.837 4.556 -0.000 0.000 0.235 77 H C 0.797 176.116 175.328 -0.015 0.000 1.330 77 H CA -0.360 55.669 56.048 -0.032 0.000 1.052 77 H CB -0.019 29.706 29.762 -0.061 0.000 1.954 77 H HN 0.294 nan 8.280 nan 0.000 0.566 78 L N -0.347 120.908 121.223 0.054 0.000 2.187 78 L HA -0.202 4.138 4.340 -0.000 0.000 0.213 78 L C 1.666 178.560 176.870 0.039 0.000 1.100 78 L CA 1.107 55.970 54.840 0.038 0.000 0.765 78 L CB -0.062 41.996 42.059 -0.001 0.000 0.904 78 L HN 0.168 nan 8.230 nan 0.000 0.437 79 D N 0.150 120.576 120.400 0.042 0.000 2.095 79 D HA -0.192 4.448 4.640 -0.000 0.000 0.192 79 D C 1.289 177.601 176.300 0.020 0.000 0.990 79 D CA 1.397 55.413 54.000 0.027 0.000 0.836 79 D CB -0.410 40.408 40.800 0.030 0.000 0.979 79 D HN 0.191 nan 8.370 nan 0.000 0.447 80 N N 0.276 118.991 118.700 0.025 0.000 3.301 80 N HA 0.056 4.796 4.740 -0.000 0.000 0.289 80 N C 0.375 175.893 175.510 0.014 0.000 1.343 80 N CA -0.072 52.976 53.050 -0.003 0.000 1.136 80 N CB 0.110 38.576 38.487 -0.035 0.000 1.402 80 N HN -0.087 nan 8.380 nan 0.000 0.516 81 L N 1.196 122.444 121.223 0.042 0.000 2.131 81 L HA 0.239 4.579 4.340 -0.000 0.000 0.206 81 L C 1.256 178.196 176.870 0.116 0.000 1.087 81 L CA 1.406 56.315 54.840 0.116 0.000 0.767 81 L CB -0.091 42.024 42.059 0.093 0.000 0.917 81 L HN 0.188 nan 8.230 nan 0.000 0.441 82 K N -0.169 120.228 120.400 -0.005 0.000 2.668 82 K HA 0.180 4.500 4.320 -0.000 0.000 0.204 82 K C 1.214 177.778 176.600 -0.060 0.000 1.016 82 K CA 0.708 56.939 56.287 -0.094 0.000 1.131 82 K CB -0.564 31.783 32.500 -0.255 0.000 0.891 82 K HN 0.393 nan 8.250 nan 0.000 0.499 83 G N -2.280 106.513 108.800 -0.011 0.000 2.800 83 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.180 83 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.180 83 G C 1.076 175.928 174.900 -0.080 0.000 1.297 83 G CA -0.233 44.845 45.100 -0.035 0.000 0.884 83 G HN 0.215 nan 8.290 nan 0.000 0.869 84 T N 0.989 115.473 114.554 -0.116 0.000 2.942 84 T HA 0.065 4.415 4.350 -0.000 0.000 0.265 84 T C 1.411 175.849 174.700 -0.436 0.000 1.062 84 T CA 0.673 62.575 62.100 -0.330 0.000 1.139 84 T CB -0.247 68.339 68.868 -0.470 0.000 0.883 84 T HN 0.207 nan 8.240 nan 0.000 0.468 85 F N 0.954 120.832 119.950 -0.119 0.000 2.693 85 F HA 0.496 5.023 4.527 -0.000 0.000 0.303 85 F C 2.092 177.826 175.800 -0.109 0.000 1.097 85 F CA -0.601 57.320 58.000 -0.131 0.000 1.330 85 F CB -0.572 38.315 39.000 -0.188 0.000 1.067 85 F HN 0.065 nan 8.300 nan 0.000 0.565 86 A N 0.180 123.017 122.820 0.029 0.000 1.915 86 A HA -0.285 4.035 4.320 -0.000 0.000 0.220 86 A C 2.331 179.910 177.584 -0.007 0.000 1.198 86 A CA 2.815 54.855 52.037 0.005 0.000 0.647 86 A CB -1.195 17.794 19.000 -0.018 0.000 0.825 86 A HN 0.343 nan 8.150 nan 0.000 0.456 87 T N -0.086 114.460 114.554 -0.014 0.000 2.809 87 T HA 0.041 4.391 4.350 -0.000 0.000 0.260 87 T C 1.774 176.488 174.700 0.024 0.000 1.039 87 T CA 1.221 63.316 62.100 -0.008 0.000 1.141 87 T CB -0.322 68.535 68.868 -0.018 0.000 0.869 87 T HN 0.367 nan 8.240 nan 0.000 0.437 88 L N 1.025 122.286 121.223 0.064 0.000 2.265 88 L HA -0.090 4.250 4.340 -0.000 0.000 0.215 88 L C 2.758 179.719 176.870 0.152 0.000 1.117 88 L CA 0.699 55.636 54.840 0.162 0.000 0.782 88 L CB -0.508 41.673 42.059 0.202 0.000 0.914 88 L HN 0.279 nan 8.230 nan 0.000 0.441 89 S N 0.043 115.761 115.700 0.030 0.000 2.329 89 S HA -0.243 4.227 4.470 -0.000 0.000 0.215 89 S C 1.961 176.513 174.600 -0.080 0.000 1.031 89 S CA 1.563 59.722 58.200 -0.069 0.000 0.985 89 S CB -0.102 63.046 63.200 -0.087 0.000 0.917 89 S HN 0.507 nan 8.310 nan 0.000 0.441 90 E N 0.083 120.242 120.200 -0.069 0.000 2.130 90 E HA -0.214 4.136 4.350 -0.000 0.000 0.196 90 E C 2.064 178.632 176.600 -0.053 0.000 0.998 90 E CA 1.494 57.848 56.400 -0.076 0.000 0.806 90 E CB -0.304 29.365 29.700 -0.051 0.000 0.738 90 E HN 0.460 nan 8.360 nan 0.000 0.459 91 L N 0.693 121.906 121.223 -0.017 0.000 1.948 91 L HA -0.164 4.176 4.340 -0.000 0.000 0.212 91 L C 2.015 178.856 176.870 -0.049 0.000 1.074 91 L CA 2.372 57.186 54.840 -0.043 0.000 0.753 91 L CB -1.026 41.006 42.059 -0.045 0.000 0.888 91 L HN 0.174 nan 8.230 nan 0.000 0.432 92 H N -1.542 117.529 119.070 0.003 0.000 2.489 92 H HA -0.114 4.442 4.556 -0.000 0.000 0.293 92 H C 2.195 177.595 175.328 0.120 0.000 1.066 92 H CA 1.536 57.631 56.048 0.080 0.000 1.305 92 H CB -0.409 29.458 29.762 0.175 0.000 1.386 92 H HN 0.431 nan 8.280 nan 0.000 0.551 93 C N 0.349 119.717 119.300 0.114 0.000 2.631 93 C HA -0.057 4.403 4.460 -0.000 0.000 0.283 93 C C 2.033 177.106 174.990 0.138 0.000 1.295 93 C CA 1.112 60.167 59.018 0.063 0.000 1.697 93 C CB -0.202 27.221 27.740 -0.528 0.000 2.128 93 C HN 0.760 nan 8.230 nan 0.000 0.503 94 D N -0.667 119.705 120.400 -0.046 0.000 2.398 94 D HA 0.028 4.668 4.640 -0.000 0.000 0.210 94 D C 1.461 177.539 176.300 -0.371 0.000 1.094 94 D CA 0.245 54.170 54.000 -0.124 0.000 0.839 94 D CB -0.214 40.599 40.800 0.022 0.000 0.963 94 D HN 0.365 nan 8.370 nan 0.000 0.506 95 K N 0.510 120.723 120.400 -0.313 0.000 2.172 95 K HA 0.243 4.563 4.320 -0.000 0.000 0.203 95 K C 2.104 178.529 176.600 -0.291 0.000 1.040 95 K CA 0.288 56.430 56.287 -0.243 0.000 0.974 95 K CB 0.417 32.840 32.500 -0.129 0.000 0.857 95 K HN 0.164 nan 8.250 nan 0.000 0.464 96 L N -0.118 120.972 121.223 -0.222 0.000 2.515 96 L HA 0.137 4.477 4.340 -0.000 0.000 0.223 96 L C -0.323 176.641 176.870 0.156 0.000 1.079 96 L CA 0.046 54.870 54.840 -0.026 0.000 0.857 96 L CB -0.185 41.869 42.059 -0.008 0.000 1.050 96 L HN 0.286 nan 8.230 nan 0.000 0.476 97 H N -0.369 118.835 119.070 0.224 0.000 2.827 97 H HA -0.091 4.465 4.556 -0.000 0.000 0.330 97 H C -0.597 174.905 175.328 0.290 0.000 1.236 97 H CA 0.069 56.259 56.048 0.237 0.000 1.165 97 H CB -1.932 27.925 29.762 0.158 0.000 1.532 97 H HN 0.024 nan 8.280 nan 0.000 0.434 98 V N 1.135 121.232 119.914 0.306 0.000 2.407 98 V HA 0.072 4.192 4.120 -0.000 0.000 0.278 98 V C 0.979 177.051 176.094 -0.036 0.000 1.037 98 V CA -0.500 61.855 62.300 0.092 0.000 0.900 98 V CB 1.819 33.570 31.823 -0.120 0.000 0.983 98 V HN 0.395 nan 8.190 nan 0.000 0.459 99 D N 7.302 127.656 120.400 -0.076 0.000 2.425 99 D HA 0.128 4.768 4.640 -0.000 0.000 0.247 99 D C -1.003 175.023 176.300 -0.456 0.000 1.147 99 D CA -1.042 52.836 54.000 -0.203 0.000 0.879 99 D CB 1.388 42.114 40.800 -0.124 0.000 1.179 99 D HN 0.297 nan 8.370 nan 0.000 0.456 100 P HA -0.227 nan 4.420 nan 0.000 0.217 100 P C 1.062 178.117 177.300 -0.407 0.000 1.148 100 P CA 1.002 63.725 63.100 -0.628 0.000 0.828 100 P CB 0.250 31.956 31.700 0.010 0.000 0.783 101 E N 1.197 121.268 120.200 -0.216 0.000 2.147 101 E HA -0.231 4.119 4.350 -0.000 0.000 0.199 101 E C 1.719 178.257 176.600 -0.104 0.000 1.005 101 E CA 1.907 58.242 56.400 -0.107 0.000 0.810 101 E CB -1.276 28.372 29.700 -0.087 0.000 0.736 101 E HN 0.352 nan 8.360 nan 0.000 0.460 102 N N -1.292 117.294 118.700 -0.189 0.000 2.364 102 N HA -0.116 4.624 4.740 -0.000 0.000 0.183 102 N C 1.085 176.584 175.510 -0.018 0.000 1.022 102 N CA 0.836 53.822 53.050 -0.106 0.000 0.883 102 N CB -0.153 38.261 38.487 -0.120 0.000 0.965 102 N HN 0.148 nan 8.380 nan 0.000 0.438 103 F N 1.233 121.189 119.950 0.011 0.000 2.146 103 F HA 0.025 4.552 4.527 -0.000 0.000 0.298 103 F C 2.220 178.029 175.800 0.014 0.000 1.096 103 F CA 0.680 58.675 58.000 -0.008 0.000 1.275 103 F CB -0.649 38.331 39.000 -0.034 0.000 1.008 103 F HN -0.081 nan 8.300 nan 0.000 0.480 104 R N 0.331 120.941 120.500 0.183 0.000 2.091 104 R HA -0.161 4.179 4.340 -0.000 0.000 0.238 104 R C 2.245 178.593 176.300 0.079 0.000 1.136 104 R CA 1.435 57.602 56.100 0.111 0.000 0.959 104 R CB -0.804 29.534 30.300 0.063 0.000 0.856 104 R HN 0.308 nan 8.270 nan 0.000 0.437 105 L N 0.349 121.590 121.223 0.031 0.000 1.989 105 L HA -0.225 4.115 4.340 -0.000 0.000 0.211 105 L C 2.486 179.413 176.870 0.094 0.000 1.071 105 L CA 1.060 55.891 54.840 -0.016 0.000 0.749 105 L CB -0.633 41.311 42.059 -0.192 0.000 0.890 105 L HN 0.213 nan 8.230 nan 0.000 0.431 106 L N 0.573 121.873 121.223 0.127 0.000 2.127 106 L HA -0.084 4.256 4.340 -0.000 0.000 0.211 106 L C 2.307 179.252 176.870 0.126 0.000 1.089 106 L CA 1.976 56.905 54.840 0.148 0.000 0.757 106 L CB -0.997 41.179 42.059 0.195 0.000 0.899 106 L HN 0.152 nan 8.230 nan 0.000 0.434 107 G N -0.766 108.121 108.800 0.144 0.000 2.421 107 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.216 107 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.216 107 G C 1.448 176.384 174.900 0.060 0.000 1.171 107 G CA 1.026 46.200 45.100 0.124 0.000 0.775 107 G HN 0.583 nan 8.290 nan 0.000 0.543 108 N N 0.173 118.915 118.700 0.071 0.000 2.188 108 N HA -0.088 4.652 4.740 -0.000 0.000 0.184 108 N C 2.415 177.939 175.510 0.023 0.000 1.018 108 N CA 1.214 54.298 53.050 0.057 0.000 0.858 108 N CB -0.063 38.471 38.487 0.079 0.000 0.989 108 N HN 0.322 nan 8.380 nan 0.000 0.426 109 V N -0.444 119.492 119.914 0.036 0.000 2.626 109 V HA -0.084 4.036 4.120 -0.000 0.000 0.252 109 V C 1.966 178.002 176.094 -0.096 0.000 1.067 109 V CA 1.129 63.421 62.300 -0.013 0.000 1.081 109 V CB -0.803 31.033 31.823 0.023 0.000 0.686 109 V HN 0.295 nan 8.190 nan 0.000 0.468 110 L N -0.112 121.047 121.223 -0.107 0.000 2.093 110 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 110 L C 2.602 179.321 176.870 -0.251 0.000 1.085 110 L CA 1.707 56.425 54.840 -0.203 0.000 0.755 110 L CB -0.087 41.803 42.059 -0.282 0.000 0.904 110 L HN 0.290 nan 8.230 nan 0.000 0.435 111 V N -0.690 119.119 119.914 -0.175 0.000 2.295 111 V HA -0.351 3.769 4.120 -0.000 0.000 0.246 111 V C 2.631 178.529 176.094 -0.327 0.000 1.049 111 V CA 1.949 64.135 62.300 -0.189 0.000 1.024 111 V CB -0.689 31.132 31.823 -0.004 0.000 0.648 111 V HN 0.591 nan 8.190 nan 0.000 0.447 112 C N -0.481 118.689 119.300 -0.218 0.000 2.413 112 C HA -0.106 4.354 4.460 -0.000 0.000 0.277 112 C C 2.737 177.544 174.990 -0.305 0.000 1.265 112 C CA 0.927 59.807 59.018 -0.230 0.000 1.752 112 C CB -0.897 26.750 27.740 -0.155 0.000 1.998 112 C HN 0.464 nan 8.230 nan 0.000 0.489 113 V N 0.727 120.446 119.914 -0.326 0.000 2.379 113 V HA -0.170 3.950 4.120 -0.000 0.000 0.245 113 V C 2.330 178.076 176.094 -0.580 0.000 1.044 113 V CA 1.584 63.657 62.300 -0.378 0.000 1.036 113 V CB -0.636 30.969 31.823 -0.364 0.000 0.664 113 V HN 0.537 nan 8.190 nan 0.000 0.453 114 L N 0.470 121.280 121.223 -0.689 0.000 2.017 114 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 114 L C 2.687 178.927 176.870 -1.049 0.000 1.073 114 L CA 1.711 55.987 54.840 -0.940 0.000 0.745 114 L CB -0.800 40.723 42.059 -0.892 0.000 0.894 114 L HN 0.370 nan 8.230 nan 0.000 0.432 115 A N -1.592 120.487 122.820 -1.234 0.000 2.121 115 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 115 A C 2.140 179.568 177.584 -0.260 0.000 1.154 115 A CA 1.227 52.704 52.037 -0.934 0.000 0.679 115 A CB -0.880 17.670 19.000 -0.750 0.000 0.795 115 A HN 0.541 nan 8.150 nan 0.000 0.458 116 H N -1.778 117.081 119.070 -0.352 0.000 2.372 116 H HA -0.067 4.489 4.556 -0.000 0.000 0.301 116 H C 1.945 177.307 175.328 0.057 0.000 1.065 116 H CA 1.469 57.440 56.048 -0.129 0.000 1.364 116 H CB 0.039 29.721 29.762 -0.133 0.000 1.406 116 H HN 0.759 nan 8.280 nan 0.000 0.521 117 H N -0.921 117.997 119.070 -0.253 0.000 2.384 117 H HA -0.021 4.535 4.556 -0.000 0.000 0.300 117 H C 1.382 176.795 175.328 0.142 0.000 1.057 117 H CA 0.423 56.360 56.048 -0.186 0.000 1.370 117 H CB 0.095 29.723 29.762 -0.223 0.000 1.417 117 H HN 0.331 nan 8.280 nan 0.000 0.527 118 F N 1.638 121.613 119.950 0.042 0.000 2.795 118 F HA 0.018 4.545 4.527 -0.000 0.000 0.303 118 F C 2.042 177.894 175.800 0.085 0.000 1.186 118 F CA -0.293 57.749 58.000 0.072 0.000 1.415 118 F CB -0.150 38.933 39.000 0.138 0.000 1.106 118 F HN 0.299 nan 8.300 nan 0.000 0.558 119 G N 2.102 111.040 108.800 0.230 0.000 2.714 119 G HA2 -0.441 3.519 3.960 -0.000 0.000 0.368 119 G HA3 -0.441 3.519 3.960 -0.000 0.000 0.368 119 G C 1.230 176.241 174.900 0.184 0.000 1.034 119 G CA 1.236 46.432 45.100 0.160 0.000 0.867 119 G HN 0.404 nan 8.290 nan 0.000 0.751 120 K N 0.945 121.432 120.400 0.146 0.000 2.444 120 K HA 0.180 4.500 4.320 -0.000 0.000 0.193 120 K C 2.217 178.903 176.600 0.143 0.000 1.024 120 K CA 0.556 56.922 56.287 0.132 0.000 1.077 120 K CB 0.285 32.834 32.500 0.082 0.000 0.833 120 K HN 0.589 nan 8.250 nan 0.000 0.517 121 E N 0.055 120.360 120.200 0.175 0.000 2.358 121 E HA -0.059 4.291 4.350 -0.000 0.000 0.195 121 E C -0.311 176.431 176.600 0.235 0.000 1.010 121 E CA 0.202 56.692 56.400 0.149 0.000 0.856 121 E CB 0.184 29.927 29.700 0.073 0.000 0.795 121 E HN 0.092 nan 8.360 nan 0.000 0.504 122 F N 2.675 122.722 119.950 0.162 0.000 2.619 122 F HA 0.034 4.561 4.527 -0.000 0.000 0.350 122 F C 0.516 176.381 175.800 0.107 0.000 1.259 122 F CA -0.298 57.798 58.000 0.161 0.000 1.204 122 F CB -0.210 38.876 39.000 0.143 0.000 1.556 122 F HN -0.217 nan 8.300 nan 0.000 0.650 123 T N 2.234 116.755 114.554 -0.056 0.000 2.849 123 T HA 0.278 4.628 4.350 -0.000 0.000 0.284 123 T C -1.670 172.951 174.700 -0.130 0.000 1.004 123 T CA -1.719 60.353 62.100 -0.047 0.000 1.021 123 T CB 1.410 70.262 68.868 -0.026 0.000 1.013 123 T HN 0.166 nan 8.240 nan 0.000 0.527 124 P HA -0.038 nan 4.420 nan 0.000 0.216 124 P C -1.504 175.748 177.300 -0.080 0.000 1.154 124 P CA 1.321 64.393 63.100 -0.046 0.000 0.865 124 P CB -1.111 30.584 31.700 -0.008 0.000 0.789 125 P HA -0.099 nan 4.420 nan 0.000 0.218 125 P C 1.449 178.683 177.300 -0.110 0.000 1.149 125 P CA 1.052 64.106 63.100 -0.076 0.000 0.817 125 P CB -0.348 31.318 31.700 -0.057 0.000 0.785 126 V N -0.348 119.465 119.914 -0.169 0.000 2.283 126 V HA -0.237 3.883 4.120 -0.000 0.000 0.243 126 V C 2.655 178.598 176.094 -0.252 0.000 1.039 126 V CA 1.681 63.852 62.300 -0.215 0.000 1.016 126 V CB -1.281 30.338 31.823 -0.340 0.000 0.650 126 V HN 0.136 nan 8.190 nan 0.000 0.449 127 Q N 0.143 119.684 119.800 -0.433 0.000 2.077 127 Q HA -0.284 4.056 4.340 -0.000 0.000 0.206 127 Q C 2.294 178.287 176.000 -0.011 0.000 0.989 127 Q CA 2.347 58.012 55.803 -0.231 0.000 0.853 127 Q CB -0.337 28.363 28.738 -0.062 0.000 0.907 127 Q HN 0.625 nan 8.270 nan 0.000 0.418 128 A N 0.623 123.417 122.820 -0.044 0.000 1.948 128 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 128 A C 2.226 179.790 177.584 -0.033 0.000 1.177 128 A CA 1.992 54.015 52.037 -0.023 0.000 0.636 128 A CB -0.933 18.041 19.000 -0.043 0.000 0.815 128 A HN 0.584 nan 8.150 nan 0.000 0.449 129 A N -1.584 121.198 122.820 -0.064 0.000 1.841 129 A HA -0.041 4.279 4.320 -0.000 0.000 0.214 129 A C 2.087 179.615 177.584 -0.093 0.000 1.195 129 A CA 1.506 53.474 52.037 -0.115 0.000 0.611 129 A CB -0.916 17.982 19.000 -0.170 0.000 0.835 129 A HN 0.530 nan 8.150 nan 0.000 0.443 130 Y N 0.576 120.849 120.300 -0.044 0.000 2.207 130 Y HA -0.255 4.295 4.550 -0.000 0.000 0.287 130 Y C 2.834 178.745 175.900 0.018 0.000 1.156 130 Y CA 1.901 60.003 58.100 0.004 0.000 1.182 130 Y CB -0.155 38.359 38.460 0.090 0.000 0.979 130 Y HN 0.341 nan 8.280 nan 0.000 0.521 131 Q N 0.340 120.244 119.800 0.174 0.000 2.197 131 Q HA -0.223 4.117 4.340 -0.000 0.000 0.207 131 Q C 2.036 178.081 176.000 0.075 0.000 0.984 131 Q CA 1.532 57.406 55.803 0.119 0.000 0.869 131 Q CB -0.266 28.524 28.738 0.087 0.000 0.906 131 Q HN 0.539 nan 8.270 nan 0.000 0.426 132 K N -0.201 120.220 120.400 0.034 0.000 2.062 132 K HA -0.052 4.268 4.320 -0.000 0.000 0.205 132 K C 2.248 178.860 176.600 0.019 0.000 1.051 132 K CA 0.917 57.214 56.287 0.017 0.000 0.941 132 K CB -0.002 32.483 32.500 -0.025 0.000 0.719 132 K HN -0.018 nan 8.250 nan 0.000 0.440 133 V N 1.272 121.186 119.914 0.001 0.000 2.233 133 V HA -0.267 3.853 4.120 -0.000 0.000 0.247 133 V C 2.326 178.458 176.094 0.064 0.000 1.050 133 V CA 1.679 63.981 62.300 0.004 0.000 1.010 133 V CB -0.490 31.312 31.823 -0.036 0.000 0.637 133 V HN 0.079 nan 8.190 nan 0.000 0.444 134 V N 0.238 120.226 119.914 0.124 0.000 2.317 134 V HA -0.369 3.751 4.120 -0.000 0.000 0.251 134 V C 2.698 178.845 176.094 0.089 0.000 1.065 134 V CA 2.412 64.809 62.300 0.161 0.000 1.049 134 V CB -1.177 30.736 31.823 0.150 0.000 0.651 134 V HN 0.607 nan 8.190 nan 0.000 0.450 135 A N -0.007 122.852 122.820 0.064 0.000 1.902 135 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 135 A C 2.415 180.002 177.584 0.005 0.000 1.181 135 A CA 1.984 54.046 52.037 0.043 0.000 0.623 135 A CB -1.174 17.854 19.000 0.047 0.000 0.818 135 A HN 0.557 nan 8.150 nan 0.000 0.443 136 G N -0.592 108.202 108.800 -0.010 0.000 2.402 136 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.216 136 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.216 136 G C 1.484 176.295 174.900 -0.147 0.000 1.162 136 G CA 1.157 46.230 45.100 -0.047 0.000 0.777 136 G HN 0.319 nan 8.290 nan 0.000 0.539 137 V N 1.544 121.338 119.914 -0.200 0.000 2.332 137 V HA -0.177 3.943 4.120 -0.000 0.000 0.248 137 V C 3.262 179.019 176.094 -0.561 0.000 1.055 137 V CA 2.133 64.124 62.300 -0.514 0.000 1.038 137 V CB -0.855 30.718 31.823 -0.418 0.000 0.651 137 V HN 0.484 nan 8.190 nan 0.000 0.450 138 A N 0.084 122.746 122.820 -0.263 0.000 1.872 138 A HA -0.200 4.120 4.320 -0.000 0.000 0.214 138 A C 2.212 179.733 177.584 -0.105 0.000 1.187 138 A CA 1.577 53.507 52.037 -0.179 0.000 0.614 138 A CB -0.776 18.252 19.000 0.047 0.000 0.826 138 A HN 0.527 nan 8.150 nan 0.000 0.442 139 N N 0.722 119.404 118.700 -0.031 0.000 2.192 139 N HA -0.189 4.551 4.740 -0.000 0.000 0.188 139 N C 1.806 177.342 175.510 0.042 0.000 1.013 139 N CA 1.612 54.696 53.050 0.057 0.000 0.863 139 N CB -0.259 38.249 38.487 0.035 0.000 0.990 139 N HN 0.403 nan 8.380 nan 0.000 0.430 140 A N 1.349 124.092 122.820 -0.129 0.000 1.855 140 A HA -0.050 4.270 4.320 -0.000 0.000 0.215 140 A C 2.481 179.976 177.584 -0.149 0.000 1.191 140 A CA 0.895 52.842 52.037 -0.151 0.000 0.613 140 A CB -0.817 18.030 19.000 -0.255 0.000 0.829 140 A HN 0.323 nan 8.150 nan 0.000 0.442 141 L N -0.757 120.244 121.223 -0.369 0.000 2.187 141 L HA -0.189 4.151 4.340 -0.000 0.000 0.213 141 L C 2.815 179.570 176.870 -0.191 0.000 1.100 141 L CA 0.989 55.553 54.840 -0.459 0.000 0.765 141 L CB -0.456 40.925 42.059 -1.130 0.000 0.904 141 L HN 0.452 nan 8.230 nan 0.000 0.437 142 A N -1.461 121.413 122.820 0.090 0.000 2.169 142 A HA -0.163 4.157 4.320 -0.000 0.000 0.212 142 A C 1.929 179.473 177.584 -0.066 0.000 1.153 142 A CA 0.575 52.822 52.037 0.351 0.000 0.756 142 A CB -0.625 18.752 19.000 0.629 0.000 0.813 142 A HN 0.390 nan 8.150 nan 0.000 0.471 143 H N 0.864 119.778 119.070 -0.260 0.000 2.426 143 H HA -0.205 4.351 4.556 -0.000 0.000 0.298 143 H C 1.995 176.992 175.328 -0.552 0.000 1.107 143 H CA 2.148 57.863 56.048 -0.555 0.000 1.298 143 H CB 0.003 29.682 29.762 -0.139 0.000 1.377 143 H HN 0.475 nan 8.280 nan 0.000 0.519 144 K N -0.194 119.964 120.400 -0.404 0.000 2.044 144 K HA -0.219 4.101 4.320 -0.000 0.000 0.210 144 K C 1.600 177.980 176.600 -0.368 0.000 1.049 144 K CA 1.946 57.999 56.287 -0.390 0.000 0.927 144 K CB -0.732 31.510 32.500 -0.431 0.000 0.713 144 K HN 0.322 nan 8.250 nan 0.000 0.443 145 Y N 0.437 120.611 120.300 -0.211 0.000 2.034 145 Y HA -0.096 4.454 4.550 -0.000 0.000 0.269 145 Y C 1.628 177.444 175.900 -0.140 0.000 1.125 145 Y CA 1.625 59.654 58.100 -0.118 0.000 1.097 145 Y CB -1.630 36.823 38.460 -0.012 0.000 0.978 145 Y HN 0.407 nan 8.280 nan 0.000 0.480 146 H N 0.000 119.157 119.070 0.145 0.000 2.539 146 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 146 H CA 0.000 56.063 56.048 0.025 0.000 1.023 146 H CB 0.000 29.795 29.762 0.055 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496