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 1a00_1_D DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPYTQR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.276 176.300 -0.039 0.000 1.140 1 M CA 0.000 55.279 55.300 -0.036 0.000 0.988 1 M CB 0.000 32.569 32.600 -0.052 0.000 1.302 2 H N 2.843 121.887 119.070 -0.043 0.000 3.332 2 H HA 0.396 4.952 4.556 -0.000 0.000 0.235 2 H C -1.359 173.944 175.328 -0.041 0.000 1.633 2 H CA 0.334 56.361 56.048 -0.036 0.000 1.288 2 H CB -0.685 29.061 29.762 -0.027 0.000 1.547 2 H HN 0.208 nan 8.280 nan 0.000 0.622 3 L N 1.240 122.277 121.223 -0.309 0.000 2.346 3 L HA 0.295 4.635 4.340 -0.000 0.000 0.276 3 L C 0.970 177.669 176.870 -0.286 0.000 1.006 3 L CA -1.161 53.530 54.840 -0.249 0.000 0.817 3 L CB 1.768 43.727 42.059 -0.166 0.000 1.272 3 L HN 0.159 nan 8.230 nan 0.000 0.421 4 T N -1.604 112.812 114.554 -0.229 0.000 2.856 4 T HA 0.167 4.516 4.350 -0.000 0.000 0.306 4 T C -1.425 173.198 174.700 -0.130 0.000 1.062 4 T CA -1.184 60.813 62.100 -0.172 0.000 1.083 4 T CB 0.825 69.625 68.868 -0.113 0.000 0.984 4 T HN 0.547 nan 8.240 nan 0.000 0.542 5 P HA -0.102 nan 4.420 nan 0.000 0.218 5 P C 0.887 178.143 177.300 -0.072 0.000 1.148 5 P CA 1.223 64.274 63.100 -0.082 0.000 0.822 5 P CB 0.096 31.757 31.700 -0.065 0.000 0.784 6 E N 0.594 120.753 120.200 -0.067 0.000 2.072 6 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 6 E C 2.079 178.639 176.600 -0.066 0.000 0.985 6 E CA 1.091 57.458 56.400 -0.056 0.000 0.801 6 E CB -0.870 28.802 29.700 -0.047 0.000 0.750 6 E HN 0.441 nan 8.360 nan 0.000 0.452 7 E N 0.733 120.883 120.200 -0.084 0.000 2.072 7 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 7 E C 1.938 178.466 176.600 -0.120 0.000 0.985 7 E CA 0.888 57.228 56.400 -0.101 0.000 0.801 7 E CB -0.054 29.579 29.700 -0.112 0.000 0.750 7 E HN 0.082 nan 8.360 nan 0.000 0.452 8 K N 0.517 120.847 120.400 -0.117 0.000 2.063 8 K HA -0.110 4.210 4.320 -0.000 0.000 0.208 8 K C 2.276 178.818 176.600 -0.096 0.000 1.048 8 K CA 1.595 57.809 56.287 -0.121 0.000 0.928 8 K CB 0.071 32.505 32.500 -0.110 0.000 0.713 8 K HN -0.047 nan 8.250 nan 0.000 0.442 9 S N 0.519 116.177 115.700 -0.070 0.000 2.368 9 S HA -0.127 4.343 4.470 -0.000 0.000 0.224 9 S C 2.115 176.700 174.600 -0.026 0.000 1.029 9 S CA 1.029 59.203 58.200 -0.042 0.000 0.988 9 S CB -0.356 62.824 63.200 -0.034 0.000 0.838 9 S HN 0.437 nan 8.310 nan 0.000 0.462 10 A N 1.707 124.506 122.820 -0.035 0.000 1.892 10 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 10 A C 2.386 179.984 177.584 0.024 0.000 1.188 10 A CA 1.846 53.877 52.037 -0.011 0.000 0.631 10 A CB -1.184 17.799 19.000 -0.028 0.000 0.822 10 A HN 0.333 nan 8.150 nan 0.000 0.447 11 V N -0.534 119.339 119.914 -0.068 0.000 2.255 11 V HA -0.262 3.857 4.120 -0.000 0.000 0.247 11 V C 2.773 178.925 176.094 0.097 0.000 1.051 11 V CA 2.613 64.825 62.300 -0.147 0.000 1.018 11 V CB -1.268 30.314 31.823 -0.401 0.000 0.641 11 V HN 0.627 nan 8.190 nan 0.000 0.445 12 T N 0.073 114.649 114.554 0.037 0.000 2.737 12 T HA -0.130 4.220 4.350 -0.000 0.000 0.265 12 T C 2.061 176.854 174.700 0.155 0.000 1.038 12 T CA 1.591 63.751 62.100 0.100 0.000 1.144 12 T CB -0.466 68.414 68.868 0.020 0.000 0.866 12 T HN 0.570 nan 8.240 nan 0.000 0.434 13 A N 1.062 123.938 122.820 0.093 0.000 1.917 13 A HA -0.073 4.247 4.320 -0.000 0.000 0.219 13 A C 2.253 179.893 177.584 0.093 0.000 1.182 13 A CA 1.545 53.628 52.037 0.077 0.000 0.633 13 A CB -0.846 18.177 19.000 0.039 0.000 0.819 13 A HN 0.445 nan 8.150 nan 0.000 0.448 14 L N -1.583 119.715 121.223 0.125 0.000 2.109 14 L HA -0.068 4.272 4.340 -0.000 0.000 0.207 14 L C 2.284 179.229 176.870 0.125 0.000 1.086 14 L CA 1.424 56.276 54.840 0.019 0.000 0.760 14 L CB -0.376 41.688 42.059 0.009 0.000 0.910 14 L HN 0.681 nan 8.230 nan 0.000 0.437 15 W N 0.460 121.842 121.300 0.137 0.000 2.350 15 W HA -0.163 4.497 4.660 -0.000 0.000 0.289 15 W C 1.920 178.520 176.519 0.136 0.000 1.215 15 W CA 1.337 58.792 57.345 0.185 0.000 1.236 15 W CB -0.326 29.272 29.460 0.230 0.000 1.130 15 W HN 0.390 nan 8.180 nan 0.000 0.541 16 G N 0.724 109.644 108.800 0.200 0.000 2.462 16 G HA2 -0.290 3.669 3.960 -0.000 0.000 0.220 16 G HA3 -0.290 3.669 3.960 -0.000 0.000 0.220 16 G C 1.417 176.341 174.900 0.041 0.000 1.121 16 G CA 0.768 45.930 45.100 0.103 0.000 0.758 16 G HN 0.294 nan 8.290 nan 0.000 0.559 17 K N -0.208 120.228 120.400 0.058 0.000 2.374 17 K HA 0.257 4.577 4.320 -0.000 0.000 0.196 17 K C -0.109 176.578 176.600 0.146 0.000 1.023 17 K CA -0.297 56.073 56.287 0.137 0.000 1.103 17 K CB 1.112 33.770 32.500 0.264 0.000 0.848 17 K HN 0.122 nan 8.250 nan 0.000 0.528 18 V N 2.617 122.479 119.914 -0.087 0.000 2.465 18 V HA 0.043 4.163 4.120 -0.000 0.000 0.279 18 V C 0.211 176.110 176.094 -0.325 0.000 1.045 18 V CA -0.896 61.217 62.300 -0.310 0.000 0.938 18 V CB 1.189 32.537 31.823 -0.791 0.000 0.986 18 V HN 0.235 nan 8.190 nan 0.000 0.467 19 N N 4.493 123.017 118.700 -0.294 0.000 2.663 19 N HA 0.078 4.818 4.740 -0.000 0.000 0.250 19 N C 0.937 176.313 175.510 -0.222 0.000 1.129 19 N CA 0.107 53.034 53.050 -0.206 0.000 0.995 19 N CB 1.172 39.567 38.487 -0.153 0.000 1.324 19 N HN 0.446 nan 8.380 nan 0.000 0.512 20 V N 2.656 122.456 119.914 -0.189 0.000 2.370 20 V HA -0.304 3.816 4.120 -0.000 0.000 0.252 20 V C 1.433 177.488 176.094 -0.065 0.000 1.068 20 V CA 1.833 64.069 62.300 -0.106 0.000 1.061 20 V CB -0.310 31.528 31.823 0.026 0.000 0.656 20 V HN 0.549 nan 8.190 nan 0.000 0.455 21 D N -0.110 120.255 120.400 -0.058 0.000 2.120 21 D HA -0.186 4.454 4.640 -0.000 0.000 0.191 21 D C 2.188 178.450 176.300 -0.063 0.000 0.994 21 D CA 1.782 55.757 54.000 -0.042 0.000 0.838 21 D CB -0.397 40.382 40.800 -0.035 0.000 0.976 21 D HN 0.575 nan 8.370 nan 0.000 0.447 22 E N 0.140 120.286 120.200 -0.089 0.000 2.049 22 E HA -0.152 4.198 4.350 -0.000 0.000 0.198 22 E C 2.308 178.834 176.600 -0.124 0.000 1.007 22 E CA 1.069 57.408 56.400 -0.101 0.000 0.809 22 E CB -0.156 29.473 29.700 -0.119 0.000 0.749 22 E HN 0.080 nan 8.360 nan 0.000 0.450 23 V N 1.001 120.803 119.914 -0.186 0.000 2.427 23 V HA -0.177 3.943 4.120 -0.000 0.000 0.248 23 V C 2.336 178.360 176.094 -0.118 0.000 1.051 23 V CA 1.872 64.050 62.300 -0.204 0.000 1.048 23 V CB -1.013 30.609 31.823 -0.336 0.000 0.666 23 V HN 0.422 nan 8.190 nan 0.000 0.456 24 G N 0.389 109.142 108.800 -0.077 0.000 2.459 24 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.217 24 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.217 24 G C 1.655 176.537 174.900 -0.030 0.000 1.183 24 G CA 0.973 46.053 45.100 -0.033 0.000 0.776 24 G HN 0.569 nan 8.290 nan 0.000 0.552 25 G N 0.480 109.262 108.800 -0.031 0.000 2.418 25 G HA2 -0.173 3.786 3.960 -0.000 0.000 0.217 25 G HA3 -0.173 3.786 3.960 -0.000 0.000 0.217 25 G C 1.647 176.531 174.900 -0.027 0.000 1.158 25 G CA 1.411 46.499 45.100 -0.021 0.000 0.771 25 G HN 0.488 nan 8.290 nan 0.000 0.545 26 E N 0.955 121.130 120.200 -0.041 0.000 2.051 26 E HA 0.036 4.386 4.350 -0.000 0.000 0.192 26 E C 2.712 179.290 176.600 -0.037 0.000 0.991 26 E CA 1.478 57.854 56.400 -0.039 0.000 0.799 26 E CB -0.577 29.094 29.700 -0.048 0.000 0.748 26 E HN 0.280 nan 8.360 nan 0.000 0.449 27 A N 0.324 123.117 122.820 -0.045 0.000 1.858 27 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 27 A C 2.224 179.803 177.584 -0.009 0.000 1.190 27 A CA 1.562 53.578 52.037 -0.035 0.000 0.617 27 A CB -0.875 18.092 19.000 -0.055 0.000 0.827 27 A HN 0.373 nan 8.150 nan 0.000 0.443 28 L N -0.037 121.184 121.223 -0.004 0.000 2.141 28 L HA 0.049 4.389 4.340 -0.000 0.000 0.209 28 L C 2.343 179.202 176.870 -0.019 0.000 1.094 28 L CA 1.923 56.767 54.840 0.007 0.000 0.763 28 L CB -0.761 41.312 42.059 0.023 0.000 0.908 28 L HN 0.318 nan 8.230 nan 0.000 0.437 29 G N -0.953 107.834 108.800 -0.023 0.000 2.402 29 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.216 29 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.216 29 G C 1.742 176.627 174.900 -0.026 0.000 1.162 29 G CA 0.502 45.584 45.100 -0.029 0.000 0.777 29 G HN 0.344 nan 8.290 nan 0.000 0.539 30 R N -0.575 119.911 120.500 -0.023 0.000 2.115 30 R HA 0.048 4.387 4.340 -0.000 0.000 0.230 30 R C 2.433 178.735 176.300 0.002 0.000 1.111 30 R CA 0.807 56.890 56.100 -0.029 0.000 0.976 30 R CB -0.397 29.882 30.300 -0.036 0.000 0.870 30 R HN 0.373 nan 8.270 nan 0.000 0.445 31 L N 1.112 122.364 121.223 0.049 0.000 2.017 31 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 31 L C 1.906 178.834 176.870 0.097 0.000 1.073 31 L CA 1.697 56.618 54.840 0.136 0.000 0.745 31 L CB -0.282 41.848 42.059 0.118 0.000 0.894 31 L HN 0.120 nan 8.230 nan 0.000 0.432 32 L N -1.757 119.486 121.223 0.034 0.000 2.131 32 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 32 L C 2.347 179.203 176.870 -0.023 0.000 1.092 32 L CA 0.809 55.655 54.840 0.010 0.000 0.759 32 L CB -0.594 41.452 42.059 -0.023 0.000 0.903 32 L HN 0.160 nan 8.230 nan 0.000 0.435 33 V N -0.996 118.891 119.914 -0.045 0.000 2.379 33 V HA -0.149 3.971 4.120 -0.000 0.000 0.243 33 V C 2.302 178.312 176.094 -0.139 0.000 1.035 33 V CA 1.073 63.328 62.300 -0.074 0.000 1.035 33 V CB 0.278 32.059 31.823 -0.069 0.000 0.673 33 V HN 0.150 nan 8.190 nan 0.000 0.457 34 V N -1.382 118.399 119.914 -0.222 0.000 2.548 34 V HA -0.106 4.013 4.120 -0.000 0.000 0.249 34 V C 0.674 176.355 176.094 -0.689 0.000 1.055 34 V CA 1.283 63.295 62.300 -0.479 0.000 1.065 34 V CB -0.574 30.882 31.823 -0.612 0.000 0.681 34 V HN 0.613 nan 8.190 nan 0.000 0.462 35 Y N 0.135 120.312 120.300 -0.206 0.000 2.748 35 Y HA 0.392 4.942 4.550 -0.000 0.000 0.359 35 Y C -1.761 173.822 175.900 -0.528 0.000 1.030 35 Y CA -2.783 55.003 58.100 -0.524 0.000 1.169 35 Y CB 0.599 38.707 38.460 -0.586 0.000 1.127 35 Y HN 0.116 nan 8.280 nan 0.000 0.644 36 P HA -0.210 nan 4.420 nan 0.000 0.220 36 P C 1.039 178.344 177.300 0.008 0.000 1.148 36 P CA 1.492 64.562 63.100 -0.050 0.000 0.803 36 P CB -0.063 31.646 31.700 0.016 0.000 0.782 37 Y N 0.437 120.789 120.300 0.087 0.000 2.384 37 Y HA -0.117 4.433 4.550 -0.000 0.000 0.289 37 Y C 2.197 178.119 175.900 0.035 0.000 1.152 37 Y CA 1.293 59.417 58.100 0.040 0.000 1.258 37 Y CB -2.718 35.762 38.460 0.034 0.000 0.979 37 Y HN 0.003 nan 8.280 nan 0.000 0.549 38 T N -2.365 112.189 114.554 0.000 0.000 3.007 38 T HA -0.157 4.193 4.350 -0.000 0.000 0.270 38 T C 1.421 176.269 174.700 0.248 0.000 1.107 38 T CA 1.036 63.235 62.100 0.165 0.000 1.118 38 T CB -0.435 68.543 68.868 0.183 0.000 0.889 38 T HN 0.563 nan 8.240 nan 0.000 0.506 39 Q N 1.038 120.932 119.800 0.157 0.000 2.364 39 Q HA -0.093 4.247 4.340 -0.000 0.000 0.209 39 Q C 2.515 178.550 176.000 0.059 0.000 0.977 39 Q CA 1.028 56.947 55.803 0.193 0.000 0.885 39 Q CB -0.303 28.497 28.738 0.103 0.000 0.941 39 Q HN 0.766 nan 8.270 nan 0.000 0.464 40 R N -0.221 120.195 120.500 -0.139 0.000 2.159 40 R HA -0.155 4.185 4.340 -0.000 0.000 0.237 40 R C 0.936 176.912 176.300 -0.540 0.000 1.131 40 R CA 1.473 57.348 56.100 -0.374 0.000 0.982 40 R CB -0.368 29.610 30.300 -0.537 0.000 0.868 40 R HN 0.179 nan 8.270 nan 0.000 0.453 41 F N -0.286 119.462 119.950 -0.336 0.000 2.776 41 F HA 0.235 4.762 4.527 -0.000 0.000 0.300 41 F C 0.453 175.716 175.800 -0.896 0.000 1.116 41 F CA 0.024 57.606 58.000 -0.696 0.000 1.375 41 F CB 0.332 38.684 39.000 -1.081 0.000 1.109 41 F HN -0.105 nan 8.300 nan 0.000 0.585 42 F N -0.421 119.435 119.950 -0.157 0.000 2.850 42 F HA 0.244 4.770 4.527 -0.000 0.000 0.329 42 F C 1.438 177.122 175.800 -0.193 0.000 1.182 42 F CA -0.788 56.959 58.000 -0.421 0.000 1.270 42 F CB -0.510 38.089 39.000 -0.669 0.000 0.979 42 F HN -0.099 nan 8.300 nan 0.000 0.506 43 E N 0.047 120.259 120.200 0.021 0.000 2.118 43 E HA -0.234 4.116 4.350 -0.000 0.000 0.195 43 E C 2.135 178.811 176.600 0.127 0.000 0.992 43 E CA 1.695 58.133 56.400 0.063 0.000 0.804 43 E CB -0.379 29.332 29.700 0.019 0.000 0.741 43 E HN 0.436 nan 8.360 nan 0.000 0.458 44 S N 0.230 116.024 115.700 0.156 0.000 2.595 44 S HA -0.060 4.410 4.470 -0.000 0.000 0.235 44 S C 1.350 176.199 174.600 0.415 0.000 0.974 44 S CA 0.128 58.471 58.200 0.238 0.000 0.942 44 S CB -0.349 62.980 63.200 0.215 0.000 0.766 44 S HN 0.050 nan 8.310 nan 0.000 0.536 45 F N 2.269 122.284 119.950 0.108 0.000 2.789 45 F HA 0.416 4.943 4.527 -0.000 0.000 0.300 45 F C 1.913 177.743 175.800 0.050 0.000 1.132 45 F CA -0.408 57.640 58.000 0.081 0.000 1.404 45 F CB -0.531 38.516 39.000 0.078 0.000 1.114 45 F HN 0.506 nan 8.300 nan 0.000 0.584 46 G N 0.202 109.141 108.800 0.232 0.000 2.466 46 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.218 46 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.218 46 G C -0.847 174.122 174.900 0.116 0.000 1.237 46 G CA -0.433 44.745 45.100 0.130 0.000 0.954 46 G HN 0.187 nan 8.290 nan 0.000 0.580 47 D N 0.710 121.158 120.400 0.079 0.000 2.358 47 D HA 0.478 5.118 4.640 -0.000 0.000 0.258 47 D C 1.168 177.505 176.300 0.062 0.000 1.223 47 D CA 0.255 54.291 54.000 0.060 0.000 0.886 47 D CB 0.152 40.975 40.800 0.039 0.000 1.120 47 D HN 0.513 nan 8.370 nan 0.000 0.482 48 L N 3.068 124.326 121.223 0.058 0.000 3.358 48 L HA 0.108 4.448 4.340 -0.000 0.000 0.301 48 L C 1.785 178.674 176.870 0.032 0.000 1.276 48 L CA -0.208 54.661 54.840 0.048 0.000 1.028 48 L CB 0.201 42.299 42.059 0.065 0.000 1.421 48 L HN 0.399 nan 8.230 nan 0.000 0.604 49 S N -0.998 114.719 115.700 0.028 0.000 2.399 49 S HA -0.053 4.417 4.470 -0.000 0.000 0.231 49 S C 1.041 175.648 174.600 0.012 0.000 1.022 49 S CA 1.104 59.316 58.200 0.020 0.000 0.983 49 S CB -0.416 62.795 63.200 0.018 0.000 0.803 49 S HN 0.520 nan 8.310 nan 0.000 0.480 50 T N -3.797 110.762 114.554 0.008 0.000 2.865 50 T HA 0.585 4.935 4.350 -0.000 0.000 0.294 50 T C -2.739 171.958 174.700 -0.005 0.000 1.119 50 T CA -1.794 60.306 62.100 -0.000 0.000 1.007 50 T CB 1.366 70.233 68.868 -0.001 0.000 1.225 50 T HN -0.230 nan 8.240 nan 0.000 0.515 51 P HA -0.134 nan 4.420 nan 0.000 0.215 51 P C 1.089 178.379 177.300 -0.015 0.000 1.163 51 P CA 1.398 64.486 63.100 -0.020 0.000 0.894 51 P CB -0.043 31.642 31.700 -0.026 0.000 0.791 52 D N -0.779 119.613 120.400 -0.012 0.000 2.117 52 D HA -0.123 4.517 4.640 -0.000 0.000 0.197 52 D C 1.950 178.247 176.300 -0.004 0.000 0.987 52 D CA 1.573 55.567 54.000 -0.009 0.000 0.829 52 D CB -0.638 40.157 40.800 -0.008 0.000 0.961 52 D HN 0.115 nan 8.370 nan 0.000 0.460 53 A N 0.925 123.745 122.820 0.000 0.000 1.972 53 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 53 A C 2.556 180.147 177.584 0.012 0.000 1.169 53 A CA 0.959 53.000 52.037 0.008 0.000 0.635 53 A CB -0.546 18.462 19.000 0.013 0.000 0.810 53 A HN 0.129 nan 8.150 nan 0.000 0.446 54 V N -0.108 119.810 119.914 0.007 0.000 2.283 54 V HA -0.227 3.893 4.120 -0.000 0.000 0.243 54 V C 2.623 178.716 176.094 -0.001 0.000 1.039 54 V CA 1.844 64.148 62.300 0.006 0.000 1.016 54 V CB -0.640 31.180 31.823 -0.005 0.000 0.650 54 V HN 0.486 nan 8.190 nan 0.000 0.449 55 M N 0.672 120.267 119.600 -0.009 0.000 2.202 55 M HA -0.066 4.414 4.480 -0.000 0.000 0.262 55 M C 2.006 178.299 176.300 -0.011 0.000 1.063 55 M CA 1.959 57.251 55.300 -0.013 0.000 1.097 55 M CB -1.555 31.035 32.600 -0.017 0.000 1.382 55 M HN 0.456 nan 8.290 nan 0.000 0.413 56 G N -0.211 108.584 108.800 -0.008 0.000 3.088 56 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.217 56 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.217 56 G C 0.485 175.380 174.900 -0.009 0.000 1.159 56 G CA -0.285 44.809 45.100 -0.009 0.000 0.760 56 G HN 0.375 nan 8.290 nan 0.000 0.550 57 N N 1.590 120.288 118.700 -0.003 0.000 2.452 57 N HA 0.111 4.851 4.740 -0.000 0.000 0.266 57 N C -1.194 174.299 175.510 -0.028 0.000 1.175 57 N CA -1.652 51.396 53.050 -0.004 0.000 0.945 57 N CB 2.232 40.735 38.487 0.027 0.000 1.063 57 N HN -0.030 nan 8.380 nan 0.000 0.472 58 P HA -0.072 nan 4.420 nan 0.000 0.221 58 P C 0.671 177.899 177.300 -0.120 0.000 1.150 58 P CA 1.121 64.182 63.100 -0.066 0.000 0.800 58 P CB 0.576 32.242 31.700 -0.058 0.000 0.787 59 K N -0.317 119.957 120.400 -0.209 0.000 2.103 59 K HA -0.026 4.294 4.320 -0.000 0.000 0.204 59 K C 2.128 178.518 176.600 -0.349 0.000 1.052 59 K CA 0.688 56.678 56.287 -0.495 0.000 0.945 59 K CB -0.803 31.127 32.500 -0.950 0.000 0.722 59 K HN -0.115 nan 8.250 nan 0.000 0.443 60 V N 2.079 121.945 119.914 -0.080 0.000 2.255 60 V HA -0.326 3.794 4.120 -0.000 0.000 0.247 60 V C 2.003 178.131 176.094 0.057 0.000 1.051 60 V CA 1.796 64.153 62.300 0.094 0.000 1.018 60 V CB -0.342 31.515 31.823 0.057 0.000 0.641 60 V HN 0.321 nan 8.190 nan 0.000 0.445 61 K N 0.343 120.744 120.400 0.003 0.000 2.063 61 K HA -0.153 4.166 4.320 -0.000 0.000 0.208 61 K C 2.238 178.843 176.600 0.009 0.000 1.048 61 K CA 1.665 57.952 56.287 -0.001 0.000 0.928 61 K CB -0.530 31.959 32.500 -0.018 0.000 0.713 61 K HN 0.493 nan 8.250 nan 0.000 0.442 62 A N 1.155 123.975 122.820 -0.001 0.000 1.929 62 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 62 A C 2.009 179.639 177.584 0.077 0.000 1.176 62 A CA 1.565 53.611 52.037 0.014 0.000 0.628 62 A CB -0.633 18.352 19.000 -0.026 0.000 0.816 62 A HN 0.378 nan 8.150 nan 0.000 0.444 63 H N -0.340 118.754 119.070 0.039 0.000 2.428 63 H HA 0.049 4.605 4.556 -0.000 0.000 0.296 63 H C 2.103 177.517 175.328 0.144 0.000 1.062 63 H CA 1.511 57.655 56.048 0.160 0.000 1.350 63 H CB -0.414 29.571 29.762 0.373 0.000 1.403 63 H HN 0.334 nan 8.280 nan 0.000 0.533 64 G N 0.401 109.225 108.800 0.041 0.000 2.422 64 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.218 64 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.218 64 G C 1.711 176.600 174.900 -0.018 0.000 1.146 64 G CA 0.559 45.653 45.100 -0.009 0.000 0.769 64 G HN 0.359 nan 8.290 nan 0.000 0.547 65 K N 0.273 120.672 120.400 -0.001 0.000 2.057 65 K HA -0.063 4.257 4.320 -0.000 0.000 0.207 65 K C 2.459 179.078 176.600 0.032 0.000 1.049 65 K CA 1.353 57.650 56.287 0.017 0.000 0.931 65 K CB -0.132 32.379 32.500 0.017 0.000 0.714 65 K HN 0.219 nan 8.250 nan 0.000 0.440 66 K N 0.182 120.582 120.400 0.001 0.000 1.985 66 K HA -0.104 4.216 4.320 -0.000 0.000 0.210 66 K C 1.989 178.597 176.600 0.013 0.000 1.047 66 K CA 1.314 57.606 56.287 0.008 0.000 0.932 66 K CB -0.070 32.424 32.500 -0.011 0.000 0.716 66 K HN -0.078 nan 8.250 nan 0.000 0.439 67 V N 1.111 120.975 119.914 -0.084 0.000 2.255 67 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 67 V C 2.224 178.404 176.094 0.143 0.000 1.051 67 V CA 1.706 64.009 62.300 0.005 0.000 1.018 67 V CB -0.405 31.381 31.823 -0.063 0.000 0.641 67 V HN 0.300 nan 8.190 nan 0.000 0.445 68 L N 0.727 122.029 121.223 0.132 0.000 2.201 68 L HA -0.004 4.336 4.340 -0.000 0.000 0.212 68 L C 2.332 179.408 176.870 0.342 0.000 1.105 68 L CA 1.971 56.964 54.840 0.254 0.000 0.775 68 L CB -0.998 41.165 42.059 0.174 0.000 0.913 68 L HN 0.339 nan 8.230 nan 0.000 0.440 69 G N -1.601 107.335 108.800 0.227 0.000 2.403 69 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.216 69 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.216 69 G C 1.626 176.657 174.900 0.218 0.000 1.154 69 G CA 0.622 45.852 45.100 0.216 0.000 0.784 69 G HN 0.505 nan 8.290 nan 0.000 0.538 70 A N 0.382 123.334 122.820 0.221 0.000 1.929 70 A HA 0.152 4.471 4.320 -0.000 0.000 0.216 70 A C 2.105 179.871 177.584 0.303 0.000 1.176 70 A CA 1.293 53.466 52.037 0.227 0.000 0.628 70 A CB -0.514 18.635 19.000 0.248 0.000 0.816 70 A HN 0.347 nan 8.150 nan 0.000 0.444 71 F N 1.216 121.284 119.950 0.197 0.000 2.069 71 F HA -0.204 4.323 4.527 -0.000 0.000 0.298 71 F C 2.638 178.462 175.800 0.039 0.000 1.113 71 F CA 2.037 60.124 58.000 0.144 0.000 1.214 71 F CB -0.430 38.623 39.000 0.089 0.000 0.978 71 F HN 0.201 nan 8.300 nan 0.000 0.474 72 S N 0.241 116.102 115.700 0.268 0.000 2.365 72 S HA -0.245 4.225 4.470 -0.000 0.000 0.225 72 S C 1.639 176.232 174.600 -0.012 0.000 1.039 72 S CA 1.598 59.898 58.200 0.166 0.000 1.033 72 S CB -0.558 62.943 63.200 0.501 0.000 0.887 72 S HN 0.473 nan 8.310 nan 0.000 0.447 73 D N 0.884 121.304 120.400 0.034 0.000 2.116 73 D HA -0.084 4.556 4.640 -0.000 0.000 0.193 73 D C 2.102 178.360 176.300 -0.070 0.000 0.998 73 D CA 1.362 55.356 54.000 -0.010 0.000 0.836 73 D CB -0.885 39.901 40.800 -0.024 0.000 0.951 73 D HN 0.496 nan 8.370 nan 0.000 0.449 74 G N 0.269 108.964 108.800 -0.176 0.000 2.470 74 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.220 74 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.220 74 G C 1.500 176.282 174.900 -0.197 0.000 1.121 74 G CA 0.110 45.092 45.100 -0.198 0.000 0.766 74 G HN 0.170 nan 8.290 nan 0.000 0.553 75 L N 0.846 121.878 121.223 -0.318 0.000 2.376 75 L HA 0.226 4.566 4.340 -0.000 0.000 0.219 75 L C 2.883 179.604 176.870 -0.249 0.000 1.133 75 L CA 1.143 55.768 54.840 -0.358 0.000 0.816 75 L CB -0.394 41.341 42.059 -0.540 0.000 0.933 75 L HN 0.265 nan 8.230 nan 0.000 0.449 76 A N -2.130 120.549 122.820 -0.235 0.000 2.218 76 A HA -0.009 4.311 4.320 -0.000 0.000 0.209 76 A C 0.423 177.647 177.584 -0.600 0.000 1.168 76 A CA 0.411 52.228 52.037 -0.365 0.000 0.804 76 A CB -0.679 18.104 19.000 -0.361 0.000 0.834 76 A HN 0.566 nan 8.150 nan 0.000 0.482 77 H N -1.100 117.879 119.070 -0.151 0.000 2.674 77 H HA 0.357 4.913 4.556 -0.000 0.000 0.235 77 H C 0.777 176.023 175.328 -0.136 0.000 1.330 77 H CA -0.469 55.495 56.048 -0.140 0.000 1.052 77 H CB 0.027 29.691 29.762 -0.163 0.000 1.954 77 H HN 0.182 nan 8.280 nan 0.000 0.566 78 L N -0.086 121.091 121.223 -0.076 0.000 2.263 78 L HA -0.191 4.149 4.340 -0.000 0.000 0.216 78 L C 1.291 178.131 176.870 -0.051 0.000 1.111 78 L CA 1.263 56.051 54.840 -0.086 0.000 0.773 78 L CB 0.041 42.026 42.059 -0.123 0.000 0.906 78 L HN 0.519 nan 8.230 nan 0.000 0.439 79 D N -0.515 119.864 120.400 -0.034 0.000 2.194 79 D HA -0.084 4.555 4.640 -0.000 0.000 0.204 79 D C 0.808 177.098 176.300 -0.017 0.000 0.964 79 D CA 0.960 54.946 54.000 -0.024 0.000 0.846 79 D CB 0.042 40.827 40.800 -0.025 0.000 0.962 79 D HN 0.153 nan 8.370 nan 0.000 0.490 80 N N 0.337 119.032 118.700 -0.008 0.000 2.813 80 N HA 0.174 4.914 4.740 -0.000 0.000 0.282 80 N C 0.894 176.367 175.510 -0.061 0.000 1.748 80 N CA -0.062 52.964 53.050 -0.040 0.000 0.860 80 N CB 0.275 38.727 38.487 -0.058 0.000 1.204 80 N HN -0.073 nan 8.380 nan 0.000 0.490 81 L N 0.323 121.537 121.223 -0.015 0.000 2.027 81 L HA -0.071 4.269 4.340 -0.000 0.000 0.206 81 L C 2.195 179.120 176.870 0.092 0.000 1.074 81 L CA 0.967 55.853 54.840 0.077 0.000 0.745 81 L CB -0.170 41.964 42.059 0.125 0.000 0.898 81 L HN 0.388 nan 8.230 nan 0.000 0.433 82 K N 0.071 120.472 120.400 0.003 0.000 2.059 82 K HA -0.217 4.102 4.320 -0.000 0.000 0.212 82 K C 2.036 178.618 176.600 -0.030 0.000 1.050 82 K CA 1.709 57.968 56.287 -0.047 0.000 0.927 82 K CB -0.507 31.886 32.500 -0.179 0.000 0.714 82 K HN 0.452 nan 8.250 nan 0.000 0.447 83 G N -0.111 108.642 108.800 -0.078 0.000 2.404 83 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.215 83 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.215 83 G C 1.435 176.222 174.900 -0.188 0.000 1.174 83 G CA 1.188 46.221 45.100 -0.112 0.000 0.780 83 G HN 0.249 nan 8.290 nan 0.000 0.537 84 T N 0.738 115.106 114.554 -0.309 0.000 2.881 84 T HA -0.031 4.319 4.350 -0.000 0.000 0.270 84 T C 1.351 175.695 174.700 -0.593 0.000 1.068 84 T CA 0.797 62.561 62.100 -0.559 0.000 1.131 84 T CB -0.222 68.163 68.868 -0.805 0.000 0.871 84 T HN 0.251 nan 8.240 nan 0.000 0.479 85 F N 0.038 119.930 119.950 -0.096 0.000 2.661 85 F HA 0.571 5.098 4.527 -0.000 0.000 0.306 85 F C 1.886 177.674 175.800 -0.020 0.000 1.094 85 F CA -0.969 56.990 58.000 -0.069 0.000 1.254 85 F CB -0.388 38.548 39.000 -0.106 0.000 1.040 85 F HN 0.049 nan 8.300 nan 0.000 0.562 86 A N 0.028 122.912 122.820 0.107 0.000 1.902 86 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 86 A C 2.276 179.923 177.584 0.106 0.000 1.181 86 A CA 2.496 54.600 52.037 0.113 0.000 0.623 86 A CB -1.057 17.984 19.000 0.069 0.000 0.818 86 A HN 0.297 nan 8.150 nan 0.000 0.443 87 T N 0.441 115.038 114.554 0.072 0.000 2.708 87 T HA -0.090 4.260 4.350 -0.000 0.000 0.266 87 T C 1.835 176.602 174.700 0.111 0.000 1.037 87 T CA 1.427 63.566 62.100 0.066 0.000 1.146 87 T CB -0.399 68.487 68.868 0.031 0.000 0.865 87 T HN 0.332 nan 8.240 nan 0.000 0.435 88 L N 0.898 122.218 121.223 0.162 0.000 2.131 88 L HA -0.121 4.219 4.340 -0.000 0.000 0.210 88 L C 2.890 179.950 176.870 0.316 0.000 1.092 88 L CA 1.028 56.028 54.840 0.266 0.000 0.759 88 L CB -0.494 41.751 42.059 0.309 0.000 0.903 88 L HN 0.307 nan 8.230 nan 0.000 0.435 89 S N -0.248 115.586 115.700 0.223 0.000 2.356 89 S HA -0.217 4.253 4.470 -0.000 0.000 0.223 89 S C 1.810 176.514 174.600 0.173 0.000 1.032 89 S CA 1.490 59.837 58.200 0.246 0.000 1.005 89 S CB -0.083 63.267 63.200 0.249 0.000 0.867 89 S HN 0.436 nan 8.310 nan 0.000 0.449 90 E N 0.289 120.554 120.200 0.107 0.000 2.085 90 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 90 E C 2.086 178.674 176.600 -0.020 0.000 0.994 90 E CA 1.359 57.775 56.400 0.026 0.000 0.801 90 E CB -0.311 29.411 29.700 0.036 0.000 0.743 90 E HN 0.431 nan 8.360 nan 0.000 0.453 91 L N 0.643 121.879 121.223 0.023 0.000 2.017 91 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 91 L C 1.909 178.704 176.870 -0.126 0.000 1.073 91 L CA 2.061 56.872 54.840 -0.049 0.000 0.745 91 L CB -0.562 41.484 42.059 -0.022 0.000 0.894 91 L HN 0.092 nan 8.230 nan 0.000 0.432 92 H N -2.053 117.018 119.070 0.002 0.000 2.423 92 H HA -0.137 4.418 4.556 -0.000 0.000 0.297 92 H C 2.337 177.608 175.328 -0.096 0.000 1.075 92 H CA 1.741 57.828 56.048 0.064 0.000 1.342 92 H CB -0.368 29.615 29.762 0.368 0.000 1.395 92 H HN 0.579 nan 8.280 nan 0.000 0.530 93 C N 0.284 119.395 119.300 -0.316 0.000 2.675 93 C HA -0.084 4.376 4.460 -0.000 0.000 0.285 93 C C 2.321 177.062 174.990 -0.414 0.000 1.282 93 C CA 0.926 59.507 59.018 -0.730 0.000 1.708 93 C CB -0.468 26.514 27.740 -1.263 0.000 2.134 93 C HN 0.533 nan 8.230 nan 0.000 0.494 94 D N 0.654 120.870 120.400 -0.307 0.000 2.097 94 D HA -0.079 4.561 4.640 -0.000 0.000 0.195 94 D C 2.215 178.318 176.300 -0.328 0.000 0.989 94 D CA 1.300 55.178 54.000 -0.203 0.000 0.827 94 D CB -0.319 40.450 40.800 -0.053 0.000 0.966 94 D HN 0.477 nan 8.370 nan 0.000 0.456 95 K N 0.065 120.271 120.400 -0.324 0.000 2.141 95 K HA 0.189 4.509 4.320 -0.000 0.000 0.202 95 K C 2.308 178.638 176.600 -0.450 0.000 1.045 95 K CA 0.226 56.326 56.287 -0.312 0.000 0.971 95 K CB -0.320 32.081 32.500 -0.165 0.000 0.795 95 K HN 0.190 nan 8.250 nan 0.000 0.459 96 L N 0.174 121.152 121.223 -0.408 0.000 2.416 96 L HA 0.110 4.450 4.340 -0.000 0.000 0.216 96 L C -0.251 176.487 176.870 -0.220 0.000 1.098 96 L CA 0.079 54.751 54.840 -0.279 0.000 0.840 96 L CB -0.498 41.414 42.059 -0.245 0.000 0.981 96 L HN 0.314 nan 8.230 nan 0.000 0.462 97 H N -0.813 118.264 119.070 0.012 0.000 2.756 97 H HA -0.099 4.456 4.556 -0.000 0.000 0.315 97 H C -0.357 175.057 175.328 0.143 0.000 1.210 97 H CA 0.136 56.225 56.048 0.069 0.000 1.150 97 H CB -2.132 27.675 29.762 0.076 0.000 1.463 97 H HN 0.067 nan 8.280 nan 0.000 0.427 98 V N 1.424 121.408 119.914 0.118 0.000 2.406 98 V HA 0.048 4.168 4.120 -0.000 0.000 0.272 98 V C 1.040 177.114 176.094 -0.034 0.000 1.043 98 V CA -0.536 61.680 62.300 -0.140 0.000 0.915 98 V CB 1.767 33.351 31.823 -0.398 0.000 0.988 98 V HN 0.292 nan 8.190 nan 0.000 0.466 99 D N 8.115 128.517 120.400 0.004 0.000 2.450 99 D HA 0.088 4.728 4.640 -0.000 0.000 0.247 99 D C -1.382 174.641 176.300 -0.462 0.000 1.162 99 D CA -1.770 52.167 54.000 -0.105 0.000 0.879 99 D CB 1.762 42.564 40.800 0.003 0.000 1.163 99 D HN 0.246 nan 8.370 nan 0.000 0.472 100 P HA -0.120 nan 4.420 nan 0.000 0.228 100 P C 0.906 177.889 177.300 -0.529 0.000 1.151 100 P CA 0.574 63.149 63.100 -0.875 0.000 0.770 100 P CB 0.353 31.680 31.700 -0.622 0.000 0.786 101 E N 0.742 120.743 120.200 -0.333 0.000 2.153 101 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 101 E C 1.787 178.271 176.600 -0.195 0.000 0.988 101 E CA 1.155 57.444 56.400 -0.186 0.000 0.811 101 E CB -0.938 28.698 29.700 -0.107 0.000 0.746 101 E HN 0.124 nan 8.360 nan 0.000 0.466 102 N N -0.262 118.263 118.700 -0.292 0.000 2.223 102 N HA -0.153 4.587 4.740 -0.000 0.000 0.185 102 N C 1.381 176.797 175.510 -0.157 0.000 1.016 102 N CA 1.065 53.977 53.050 -0.229 0.000 0.863 102 N CB -0.315 38.009 38.487 -0.272 0.000 0.983 102 N HN 0.242 nan 8.380 nan 0.000 0.429 103 F N 1.369 121.253 119.950 -0.110 0.000 2.216 103 F HA -0.015 4.512 4.527 -0.000 0.000 0.300 103 F C 2.419 178.169 175.800 -0.083 0.000 1.085 103 F CA 0.579 58.511 58.000 -0.113 0.000 1.326 103 F CB -0.590 38.312 39.000 -0.162 0.000 1.027 103 F HN -0.079 nan 8.300 nan 0.000 0.497 104 R N 0.041 120.582 120.500 0.067 0.000 2.090 104 R HA -0.018 4.322 4.340 -0.000 0.000 0.228 104 R C 2.248 178.537 176.300 -0.019 0.000 1.110 104 R CA 0.753 56.867 56.100 0.024 0.000 0.973 104 R CB -0.555 29.740 30.300 -0.008 0.000 0.869 104 R HN 0.253 nan 8.270 nan 0.000 0.440 105 L N 0.077 121.245 121.223 -0.091 0.000 2.012 105 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 105 L C 2.226 179.051 176.870 -0.075 0.000 1.073 105 L CA 0.929 55.648 54.840 -0.202 0.000 0.748 105 L CB -0.521 41.287 42.059 -0.418 0.000 0.891 105 L HN 0.213 nan 8.230 nan 0.000 0.431 106 L N 0.323 121.542 121.223 -0.007 0.000 2.083 106 L HA -0.080 4.260 4.340 -0.000 0.000 0.209 106 L C 2.317 179.203 176.870 0.026 0.000 1.083 106 L CA 2.025 56.887 54.840 0.037 0.000 0.752 106 L CB -0.995 41.113 42.059 0.082 0.000 0.899 106 L HN 0.142 nan 8.230 nan 0.000 0.433 107 G N -0.785 108.040 108.800 0.041 0.000 2.422 107 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.218 107 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.218 107 G C 1.429 176.367 174.900 0.063 0.000 1.146 107 G CA 0.800 45.933 45.100 0.056 0.000 0.769 107 G HN 0.453 nan 8.290 nan 0.000 0.547 108 N N 0.215 118.950 118.700 0.058 0.000 2.300 108 N HA -0.051 4.689 4.740 -0.000 0.000 0.179 108 N C 2.331 177.888 175.510 0.078 0.000 1.016 108 N CA 0.744 53.842 53.050 0.080 0.000 0.876 108 N CB -0.257 38.278 38.487 0.080 0.000 0.979 108 N HN 0.184 nan 8.380 nan 0.000 0.432 109 V N 1.523 121.483 119.914 0.075 0.000 2.343 109 V HA -0.168 3.952 4.120 -0.000 0.000 0.247 109 V C 2.373 178.471 176.094 0.006 0.000 1.051 109 V CA 0.985 63.326 62.300 0.068 0.000 1.036 109 V CB -0.505 31.378 31.823 0.100 0.000 0.654 109 V HN 0.183 nan 8.190 nan 0.000 0.451 110 L N 0.008 121.221 121.223 -0.017 0.000 2.042 110 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 110 L C 2.358 179.182 176.870 -0.077 0.000 1.076 110 L CA 1.830 56.628 54.840 -0.071 0.000 0.749 110 L CB -0.477 41.501 42.059 -0.135 0.000 0.893 110 L HN 0.127 nan 8.230 nan 0.000 0.432 111 V N -1.095 118.815 119.914 -0.007 0.000 2.332 111 V HA -0.380 3.740 4.120 -0.000 0.000 0.248 111 V C 2.610 178.633 176.094 -0.117 0.000 1.055 111 V CA 1.978 64.282 62.300 0.007 0.000 1.038 111 V CB -0.896 31.041 31.823 0.189 0.000 0.651 111 V HN 0.663 nan 8.190 nan 0.000 0.450 112 C N -0.855 118.417 119.300 -0.045 0.000 2.440 112 C HA -0.080 4.379 4.460 -0.000 0.000 0.278 112 C C 2.736 177.668 174.990 -0.096 0.000 1.295 112 C CA 0.720 59.708 59.018 -0.050 0.000 1.738 112 C CB -0.792 26.939 27.740 -0.015 0.000 1.987 112 C HN 0.448 nan 8.230 nan 0.000 0.492 113 V N 0.965 120.817 119.914 -0.103 0.000 2.358 113 V HA -0.186 3.934 4.120 -0.000 0.000 0.246 113 V C 2.331 178.340 176.094 -0.140 0.000 1.047 113 V CA 1.716 63.966 62.300 -0.083 0.000 1.035 113 V CB -0.588 31.182 31.823 -0.088 0.000 0.658 113 V HN 0.545 nan 8.190 nan 0.000 0.452 114 L N 0.148 121.199 121.223 -0.287 0.000 2.046 114 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 114 L C 2.760 179.361 176.870 -0.450 0.000 1.077 114 L CA 1.602 56.229 54.840 -0.354 0.000 0.747 114 L CB -0.859 40.842 42.059 -0.596 0.000 0.896 114 L HN 0.358 nan 8.230 nan 0.000 0.432 115 A N -0.975 121.418 122.820 -0.713 0.000 1.902 115 A HA -0.288 4.032 4.320 -0.000 0.000 0.217 115 A C 2.260 179.832 177.584 -0.021 0.000 1.181 115 A CA 1.801 53.632 52.037 -0.344 0.000 0.623 115 A CB -1.007 17.925 19.000 -0.113 0.000 0.818 115 A HN 0.532 nan 8.150 nan 0.000 0.443 116 H N -2.122 116.868 119.070 -0.132 0.000 2.321 116 H HA -0.222 4.334 4.556 -0.000 0.000 0.300 116 H C 2.166 177.417 175.328 -0.130 0.000 1.087 116 H CA 2.012 58.004 56.048 -0.093 0.000 1.319 116 H CB -0.093 29.616 29.762 -0.088 0.000 1.379 116 H HN 0.727 nan 8.280 nan 0.000 0.501 117 H N -0.796 118.079 119.070 -0.324 0.000 2.389 117 H HA -0.098 4.458 4.556 -0.000 0.000 0.299 117 H C 1.243 176.156 175.328 -0.692 0.000 1.081 117 H CA 2.035 57.730 56.048 -0.589 0.000 1.345 117 H CB 0.003 29.346 29.762 -0.699 0.000 1.393 117 H HN 0.247 nan 8.280 nan 0.000 0.520 118 F N -0.643 119.248 119.950 -0.098 0.000 2.731 118 F HA 0.270 4.797 4.527 -0.000 0.000 0.298 118 F C 1.907 177.700 175.800 -0.013 0.000 1.106 118 F CA 0.548 58.521 58.000 -0.044 0.000 1.329 118 F CB 0.124 39.178 39.000 0.089 0.000 1.100 118 F HN 0.416 nan 8.300 nan 0.000 0.592 119 G N 1.929 110.794 108.800 0.109 0.000 2.582 119 G HA2 -0.445 3.514 3.960 -0.000 0.000 0.288 119 G HA3 -0.445 3.514 3.960 -0.000 0.000 0.288 119 G C 1.337 176.346 174.900 0.182 0.000 1.247 119 G CA 0.619 45.783 45.100 0.106 0.000 0.972 119 G HN 0.454 nan 8.290 nan 0.000 0.557 120 K N 0.498 120.973 120.400 0.125 0.000 2.286 120 K HA -0.091 4.229 4.320 -0.000 0.000 0.203 120 K C 1.986 178.666 176.600 0.133 0.000 1.045 120 K CA 2.169 58.525 56.287 0.115 0.000 0.935 120 K CB -0.136 32.407 32.500 0.072 0.000 0.737 120 K HN 0.598 nan 8.250 nan 0.000 0.460 121 E N 0.141 120.444 120.200 0.172 0.000 2.274 121 E HA -0.091 4.259 4.350 -0.000 0.000 0.194 121 E C -0.283 176.422 176.600 0.175 0.000 0.996 121 E CA 0.203 56.693 56.400 0.151 0.000 0.840 121 E CB 0.049 29.853 29.700 0.173 0.000 0.772 121 E HN 0.304 nan 8.360 nan 0.000 0.491 122 F N 2.602 122.608 119.950 0.093 0.000 2.626 122 F HA 0.045 4.571 4.527 -0.000 0.000 0.353 122 F C 0.413 176.258 175.800 0.074 0.000 1.230 122 F CA -0.291 57.757 58.000 0.081 0.000 1.298 122 F CB -0.446 38.630 39.000 0.127 0.000 1.670 122 F HN -0.219 nan 8.300 nan 0.000 0.633 123 T N 1.668 116.168 114.554 -0.091 0.000 2.802 123 T HA 0.180 4.530 4.350 -0.000 0.000 0.305 123 T C -1.522 173.079 174.700 -0.165 0.000 1.053 123 T CA -1.370 60.682 62.100 -0.079 0.000 1.058 123 T CB 1.042 69.882 68.868 -0.048 0.000 0.988 123 T HN 0.164 nan 8.240 nan 0.000 0.539 124 P HA -0.079 nan 4.420 nan 0.000 0.215 124 P C -1.393 175.850 177.300 -0.096 0.000 1.163 124 P CA 1.561 64.621 63.100 -0.066 0.000 0.894 124 P CB -1.219 30.470 31.700 -0.018 0.000 0.791 125 P HA -0.099 nan 4.420 nan 0.000 0.217 125 P C 1.633 178.869 177.300 -0.107 0.000 1.150 125 P CA 1.049 64.105 63.100 -0.073 0.000 0.832 125 P CB -0.488 31.181 31.700 -0.051 0.000 0.787 126 V N 0.125 119.935 119.914 -0.173 0.000 2.307 126 V HA -0.253 3.866 4.120 -0.000 0.000 0.245 126 V C 2.821 178.754 176.094 -0.269 0.000 1.045 126 V CA 1.931 64.114 62.300 -0.196 0.000 1.024 126 V CB -1.225 30.452 31.823 -0.242 0.000 0.651 126 V HN 0.183 nan 8.190 nan 0.000 0.449 127 Q N 0.102 119.561 119.800 -0.569 0.000 2.061 127 Q HA -0.250 4.090 4.340 -0.000 0.000 0.204 127 Q C 2.261 178.269 176.000 0.012 0.000 0.984 127 Q CA 2.224 57.804 55.803 -0.371 0.000 0.846 127 Q CB -0.328 28.287 28.738 -0.204 0.000 0.902 127 Q HN 0.608 nan 8.270 nan 0.000 0.421 128 A N 0.983 123.789 122.820 -0.024 0.000 1.892 128 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 128 A C 2.328 179.924 177.584 0.020 0.000 1.188 128 A CA 2.179 54.225 52.037 0.014 0.000 0.631 128 A CB -1.193 17.802 19.000 -0.008 0.000 0.822 128 A HN 0.617 nan 8.150 nan 0.000 0.447 129 A N -1.881 120.929 122.820 -0.015 0.000 1.902 129 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 129 A C 2.101 179.641 177.584 -0.074 0.000 1.181 129 A CA 1.586 53.580 52.037 -0.071 0.000 0.623 129 A CB -0.807 18.119 19.000 -0.123 0.000 0.818 129 A HN 0.580 nan 8.150 nan 0.000 0.443 130 Y N 0.378 120.711 120.300 0.054 0.000 2.274 130 Y HA -0.192 4.358 4.550 -0.000 0.000 0.290 130 Y C 2.810 178.798 175.900 0.148 0.000 1.145 130 Y CA 1.693 59.886 58.100 0.156 0.000 1.203 130 Y CB -0.023 38.625 38.460 0.314 0.000 0.984 130 Y HN 0.350 nan 8.280 nan 0.000 0.533 131 Q N 0.312 120.251 119.800 0.232 0.000 2.079 131 Q HA -0.173 4.167 4.340 -0.000 0.000 0.200 131 Q C 2.043 178.109 176.000 0.109 0.000 0.974 131 Q CA 1.268 57.172 55.803 0.168 0.000 0.840 131 Q CB -0.253 28.562 28.738 0.128 0.000 0.898 131 Q HN 0.507 nan 8.270 nan 0.000 0.430 132 K N 0.103 120.543 120.400 0.066 0.000 2.026 132 K HA -0.093 4.227 4.320 -0.000 0.000 0.208 132 K C 2.236 178.846 176.600 0.017 0.000 1.048 132 K CA 1.271 57.577 56.287 0.031 0.000 0.929 132 K CB -0.109 32.392 32.500 0.002 0.000 0.713 132 K HN -0.013 nan 8.250 nan 0.000 0.439 133 V N 1.517 121.432 119.914 0.001 0.000 2.307 133 V HA -0.221 3.899 4.120 -0.000 0.000 0.245 133 V C 2.420 178.557 176.094 0.071 0.000 1.045 133 V CA 1.907 64.197 62.300 -0.018 0.000 1.024 133 V CB -0.481 31.280 31.823 -0.104 0.000 0.651 133 V HN 0.254 nan 8.190 nan 0.000 0.449 134 V N -0.679 119.344 119.914 0.182 0.000 2.490 134 V HA -0.131 3.989 4.120 -0.000 0.000 0.250 134 V C 2.444 178.595 176.094 0.095 0.000 1.061 134 V CA 1.890 64.314 62.300 0.206 0.000 1.064 134 V CB -1.339 30.619 31.823 0.226 0.000 0.670 134 V HN 0.380 nan 8.190 nan 0.000 0.461 135 A N 1.400 124.261 122.820 0.069 0.000 1.898 135 A HA 0.083 4.403 4.320 -0.000 0.000 0.216 135 A C 2.405 179.992 177.584 0.005 0.000 1.181 135 A CA 1.916 53.976 52.037 0.038 0.000 0.620 135 A CB -1.500 17.524 19.000 0.040 0.000 0.819 135 A HN 0.698 nan 8.150 nan 0.000 0.442 136 G N -0.595 108.202 108.800 -0.006 0.000 2.421 136 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.216 136 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.216 136 G C 1.503 176.352 174.900 -0.086 0.000 1.171 136 G CA 1.267 46.347 45.100 -0.034 0.000 0.775 136 G HN 0.313 nan 8.290 nan 0.000 0.543 137 V N 1.454 121.289 119.914 -0.132 0.000 2.358 137 V HA -0.072 4.048 4.120 -0.000 0.000 0.246 137 V C 3.302 179.184 176.094 -0.353 0.000 1.047 137 V CA 1.883 63.983 62.300 -0.332 0.000 1.035 137 V CB -0.701 30.903 31.823 -0.365 0.000 0.658 137 V HN 0.471 nan 8.190 nan 0.000 0.452 138 A N 0.537 123.259 122.820 -0.164 0.000 1.902 138 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 138 A C 2.061 179.605 177.584 -0.067 0.000 1.181 138 A CA 2.027 54.006 52.037 -0.097 0.000 0.623 138 A CB -0.638 18.390 19.000 0.048 0.000 0.818 138 A HN 0.590 nan 8.150 nan 0.000 0.443 139 N N 0.600 119.275 118.700 -0.041 0.000 2.120 139 N HA -0.098 4.642 4.740 -0.000 0.000 0.188 139 N C 1.878 177.403 175.510 0.025 0.000 1.024 139 N CA 1.651 54.707 53.050 0.010 0.000 0.852 139 N CB -0.667 37.830 38.487 0.017 0.000 1.003 139 N HN 0.464 nan 8.380 nan 0.000 0.424 140 A N 0.993 123.783 122.820 -0.050 0.000 1.902 140 A HA -0.026 4.294 4.320 -0.000 0.000 0.217 140 A C 2.322 179.900 177.584 -0.010 0.000 1.181 140 A CA 0.918 52.949 52.037 -0.011 0.000 0.623 140 A CB -0.703 18.308 19.000 0.018 0.000 0.818 140 A HN 0.227 nan 8.150 nan 0.000 0.443 141 L N -1.174 119.906 121.223 -0.239 0.000 2.291 141 L HA -0.061 4.279 4.340 -0.000 0.000 0.214 141 L C 2.730 179.621 176.870 0.035 0.000 1.120 141 L CA 0.725 55.368 54.840 -0.329 0.000 0.799 141 L CB -0.184 41.234 42.059 -1.068 0.000 0.925 141 L HN 0.443 nan 8.230 nan 0.000 0.446 142 A N -1.997 120.875 122.820 0.087 0.000 2.178 142 A HA -0.139 4.181 4.320 -0.000 0.000 0.211 142 A C 2.061 179.794 177.584 0.249 0.000 1.157 142 A CA 0.232 52.322 52.037 0.089 0.000 0.780 142 A CB -0.650 18.337 19.000 -0.021 0.000 0.828 142 A HN 0.387 nan 8.150 nan 0.000 0.476 143 H N 0.663 119.829 119.070 0.160 0.000 2.390 143 H HA -0.096 4.460 4.556 -0.000 0.000 0.298 143 H C 0.641 176.087 175.328 0.195 0.000 1.106 143 H CA 1.613 57.749 56.048 0.146 0.000 1.297 143 H CB 0.285 30.101 29.762 0.091 0.000 1.375 143 H HN 0.226 nan 8.280 nan 0.000 0.509 144 K N 0.395 120.932 120.400 0.228 0.000 2.387 144 K HA 0.016 4.336 4.320 -0.000 0.000 0.198 144 K C -0.329 176.380 176.600 0.181 0.000 1.022 144 K CA -0.221 56.156 56.287 0.151 0.000 1.128 144 K CB -0.253 32.334 32.500 0.145 0.000 0.853 144 K HN 0.198 nan 8.250 nan 0.000 0.523 145 Y N 1.802 122.153 120.300 0.085 0.000 2.457 145 Y HA 0.016 4.566 4.550 -0.000 0.000 0.341 145 Y C 1.177 177.138 175.900 0.101 0.000 1.240 145 Y CA 0.387 58.527 58.100 0.066 0.000 1.437 145 Y CB 0.418 38.901 38.460 0.038 0.000 1.328 145 Y HN 0.336 nan 8.280 nan 0.000 0.588 146 H N 0.000 119.118 119.070 0.080 0.000 2.539 146 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 146 H CA 0.000 56.075 56.048 0.046 0.000 1.023 146 H CB 0.000 29.765 29.762 0.005 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496