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 2h5x_1_C DATA FIRST_RESID 1 DATA SEQUENCE MIASVRGEVL EVALDHVVIE AAGVGYRVNA TPATLATLRQ GTEARLITAM DATA SEQUENCE IVREDSMTLY GFPDGETRDL FLTLLSVSGV GPRLAMAALA VHDAPALRQV DATA SEQUENCE LADGNVAALT RVPGIGKRGA ERMVLELRDK VGVXXXXXXX XXXXXAVRSP DATA SEQUENCE VVEALVGLGF AAKQAEEATD TVLAANHDAT TSSALRSALS LLGK 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 0.000 176.312 176.300 0.019 0.000 1.140 1 M CA 0.000 55.319 55.300 0.032 0.000 0.988 1 M CB 0.000 32.618 32.600 0.030 0.000 1.302 2 I N 2.265 122.843 120.570 0.014 0.000 2.322 2 I HA 0.215 4.376 4.170 -0.015 0.000 0.292 2 I C 1.131 177.247 176.117 -0.002 0.000 1.060 2 I CA 0.049 61.336 61.300 -0.021 0.000 1.309 2 I CB 1.562 39.520 38.000 -0.069 0.000 1.415 2 I HN 0.428 nan 8.210 nan 0.000 0.492 3 A N 4.997 127.814 122.820 -0.005 0.000 2.081 3 A HA 0.155 4.466 4.320 -0.015 0.000 0.214 3 A C 0.701 178.289 177.584 0.007 0.000 1.158 3 A CA 0.688 52.735 52.037 0.017 0.000 0.724 3 A CB 0.066 19.076 19.000 0.017 0.000 0.826 3 A HN 0.707 nan 8.150 nan 0.000 0.463 4 S N -2.168 113.511 115.700 -0.034 0.000 2.558 4 S HA 0.528 4.989 4.470 -0.015 0.000 0.277 4 S C -1.368 173.169 174.600 -0.104 0.000 1.143 4 S CA -0.604 57.569 58.200 -0.045 0.000 0.865 4 S CB 1.233 64.422 63.200 -0.018 0.000 1.102 4 S HN 0.432 nan 8.310 nan 0.000 0.454 5 V N 2.351 122.198 119.914 -0.112 0.000 2.444 5 V HA 0.705 4.816 4.120 -0.015 0.000 0.294 5 V C -0.120 175.929 176.094 -0.076 0.000 1.022 5 V CA -0.513 61.694 62.300 -0.154 0.000 0.850 5 V CB 1.622 33.317 31.823 -0.214 0.000 0.992 5 V HN 0.944 nan 8.190 nan 0.000 0.426 6 R N 2.997 123.464 120.500 -0.056 0.000 2.483 6 R HA 0.735 5.066 4.340 -0.015 0.000 0.303 6 R C -0.211 176.089 176.300 -0.001 0.000 0.987 6 R CA 0.040 56.127 56.100 -0.021 0.000 0.881 6 R CB 1.850 32.140 30.300 -0.017 0.000 1.177 6 R HN 0.962 nan 8.270 nan 0.000 0.451 7 G N 1.993 110.799 108.800 0.011 0.000 2.494 7 G HA2 0.051 4.002 3.960 -0.015 0.000 0.308 7 G HA3 0.051 4.002 3.960 -0.015 0.000 0.308 7 G C -1.605 173.308 174.900 0.021 0.000 1.263 7 G CA -0.678 44.437 45.100 0.025 0.000 0.840 7 G HN 0.486 nan 8.290 nan 0.000 0.479 8 E N -0.156 120.059 120.200 0.025 0.000 2.338 8 E HA 0.419 4.760 4.350 -0.015 0.000 0.272 8 E C -0.315 176.296 176.600 0.019 0.000 1.029 8 E CA -0.391 56.019 56.400 0.018 0.000 0.872 8 E CB 1.277 30.986 29.700 0.015 0.000 1.015 8 E HN 0.184 nan 8.360 nan 0.000 0.417 9 V N 7.104 127.025 119.914 0.012 0.000 2.427 9 V HA 0.008 4.118 4.120 -0.015 0.000 0.268 9 V C 1.181 177.281 176.094 0.010 0.000 1.046 9 V CA 0.181 62.488 62.300 0.011 0.000 0.970 9 V CB 0.742 32.566 31.823 0.002 0.000 1.001 9 V HN 0.754 nan 8.190 nan 0.000 0.476 10 L N 3.147 124.380 121.223 0.015 0.000 2.354 10 L HA 0.377 4.708 4.340 -0.015 0.000 0.212 10 L C 0.926 177.802 176.870 0.010 0.000 1.091 10 L CA 0.667 55.514 54.840 0.012 0.000 0.828 10 L CB 0.243 42.310 42.059 0.013 0.000 0.973 10 L HN 0.726 nan 8.230 nan 0.000 0.461 11 E N -0.171 120.037 120.200 0.014 0.000 2.363 11 E HA 0.365 4.705 4.350 -0.015 0.000 0.281 11 E C -1.765 174.825 176.600 -0.016 0.000 0.953 11 E CA -0.413 55.990 56.400 0.005 0.000 0.778 11 E CB 2.746 32.463 29.700 0.028 0.000 1.220 11 E HN -0.251 nan 8.360 nan 0.000 0.431 12 V N 3.249 123.131 119.914 -0.052 0.000 2.357 12 V HA 0.602 4.713 4.120 -0.015 0.000 0.281 12 V C 0.325 176.330 176.094 -0.149 0.000 1.015 12 V CA -0.120 62.125 62.300 -0.091 0.000 0.827 12 V CB 0.538 32.323 31.823 -0.062 0.000 1.018 12 V HN 0.793 nan 8.190 nan 0.000 0.432 13 A N 4.415 127.058 122.820 -0.294 0.000 2.621 13 A HA 0.768 5.079 4.320 -0.015 0.000 0.267 13 A C 0.916 178.351 177.584 -0.248 0.000 1.506 13 A CA -0.350 51.489 52.037 -0.331 0.000 0.873 13 A CB 0.549 19.172 19.000 -0.629 0.000 1.577 13 A HN 0.694 nan 8.150 nan 0.000 0.536 14 L N -0.677 120.425 121.223 -0.202 0.000 2.416 14 L HA 0.104 4.434 4.340 -0.015 0.000 0.216 14 L C 0.768 177.580 176.870 -0.097 0.000 1.098 14 L CA 1.096 55.866 54.840 -0.116 0.000 0.840 14 L CB -0.090 41.928 42.059 -0.069 0.000 0.981 14 L HN 0.871 nan 8.230 nan 0.000 0.462 15 D N -1.636 118.693 120.400 -0.117 0.000 2.540 15 D HA 0.070 4.701 4.640 -0.015 0.000 0.229 15 D C 0.072 176.390 176.300 0.032 0.000 1.250 15 D CA -0.093 53.894 54.000 -0.021 0.000 0.817 15 D CB 0.111 40.938 40.800 0.046 0.000 1.060 15 D HN 0.480 nan 8.370 nan 0.000 0.508 16 H N -2.748 116.291 119.070 -0.051 0.000 2.951 16 H HA 0.594 5.141 4.556 -0.016 0.000 0.292 16 H C -2.274 173.017 175.328 -0.062 0.000 1.412 16 H CA -1.026 54.979 56.048 -0.072 0.000 1.206 16 H CB 1.060 30.777 29.762 -0.075 0.000 1.862 16 H HN -0.092 nan 8.280 nan 0.000 0.502 17 V N 1.279 121.279 119.914 0.143 0.000 3.040 17 V HA 0.750 4.860 4.120 -0.015 0.000 0.312 17 V C -1.260 174.929 176.094 0.159 0.000 1.115 17 V CA -0.769 61.584 62.300 0.089 0.000 0.998 17 V CB 2.294 34.116 31.823 -0.003 0.000 1.042 17 V HN 0.810 nan 8.190 nan 0.000 0.433 18 V N 6.297 126.275 119.914 0.108 0.000 2.350 18 V HA 0.523 4.633 4.120 -0.015 0.000 0.285 18 V C -0.574 175.556 176.094 0.059 0.000 1.014 18 V CA -0.553 61.795 62.300 0.080 0.000 0.831 18 V CB 1.353 33.217 31.823 0.068 0.000 1.000 18 V HN 0.593 nan 8.190 nan 0.000 0.433 19 I N 3.763 124.379 120.570 0.077 0.000 2.339 19 I HA 0.412 4.573 4.170 -0.015 0.000 0.290 19 I C 0.356 176.549 176.117 0.127 0.000 0.994 19 I CA -0.478 60.868 61.300 0.076 0.000 1.191 19 I CB 1.512 39.544 38.000 0.054 0.000 1.343 19 I HN 0.723 nan 8.210 nan 0.000 0.458 20 E N 5.334 125.586 120.200 0.086 0.000 2.044 20 E HA 0.525 4.866 4.350 -0.015 0.000 0.282 20 E C -0.728 175.939 176.600 0.111 0.000 1.031 20 E CA -0.492 55.961 56.400 0.088 0.000 0.824 20 E CB 0.889 30.610 29.700 0.036 0.000 1.076 20 E HN 0.736 nan 8.360 nan 0.000 0.395 21 A N 3.983 126.923 122.820 0.201 0.000 2.273 21 A HA 0.586 4.897 4.320 -0.015 0.000 0.320 21 A C 0.491 178.168 177.584 0.156 0.000 1.358 21 A CA 0.137 52.275 52.037 0.169 0.000 0.910 21 A CB 0.533 19.633 19.000 0.166 0.000 1.159 21 A HN 1.069 nan 8.150 nan 0.000 0.526 22 A N 1.847 124.716 122.820 0.083 0.000 2.846 22 A HA 0.237 4.548 4.320 -0.015 0.000 0.287 22 A C 1.931 179.541 177.584 0.043 0.000 1.469 22 A CA 1.616 53.688 52.037 0.059 0.000 0.757 22 A CB -1.635 17.404 19.000 0.065 0.000 1.033 22 A HN 3.037 nan 8.150 nan 0.000 0.516 23 G N -3.622 105.195 108.800 0.029 0.000 2.253 23 G HA2 -0.042 3.909 3.960 -0.015 0.000 0.251 23 G HA3 -0.042 3.909 3.960 -0.015 0.000 0.251 23 G C 0.436 175.315 174.900 -0.034 0.000 0.998 23 G CA 0.449 45.549 45.100 -0.000 0.000 0.621 23 G HN 1.902 nan 8.290 nan 0.000 0.524 24 V N 1.586 121.475 119.914 -0.041 0.000 2.370 24 V HA 0.686 4.797 4.120 -0.015 0.000 0.279 24 V C 0.938 176.886 176.094 -0.243 0.000 1.029 24 V CA -0.033 62.144 62.300 -0.205 0.000 0.870 24 V CB 1.445 33.068 31.823 -0.333 0.000 0.984 24 V HN 0.805 nan 8.190 nan 0.000 0.451 25 G N 4.196 112.846 108.800 -0.251 0.000 2.350 25 G HA2 0.503 4.454 3.960 -0.015 0.000 0.306 25 G HA3 0.503 4.454 3.960 -0.015 0.000 0.306 25 G C -0.987 173.787 174.900 -0.211 0.000 1.094 25 G CA -0.167 44.856 45.100 -0.129 0.000 0.953 25 G HN 0.540 nan 8.290 nan 0.000 0.420 26 Y N 1.232 121.510 120.300 -0.037 0.000 2.320 26 Y HA 0.389 4.930 4.550 -0.015 0.000 0.334 26 Y C 0.975 176.833 175.900 -0.071 0.000 1.055 26 Y CA -0.898 57.169 58.100 -0.055 0.000 1.143 26 Y CB 1.307 39.737 38.460 -0.050 0.000 1.193 26 Y HN 0.458 nan 8.280 nan 0.000 0.477 27 R N 2.698 123.214 120.500 0.026 0.000 2.298 27 R HA 0.540 4.871 4.340 -0.015 0.000 0.310 27 R C -1.743 174.507 176.300 -0.084 0.000 1.068 27 R CA -0.274 55.782 56.100 -0.073 0.000 0.957 27 R CB 0.378 30.553 30.300 -0.209 0.000 1.003 27 R HN 0.590 nan 8.270 nan 0.000 0.454 28 V N 5.556 125.432 119.914 -0.062 0.000 2.407 28 V HA 0.214 4.324 4.120 -0.015 0.000 0.291 28 V C -0.221 175.802 176.094 -0.119 0.000 1.018 28 V CA -1.050 61.175 62.300 -0.126 0.000 0.842 28 V CB 1.533 33.296 31.823 -0.101 0.000 0.996 28 V HN 0.808 nan 8.190 nan 0.000 0.426 29 N N 3.544 122.108 118.700 -0.228 0.000 2.470 29 N HA 0.613 5.344 4.740 -0.015 0.000 0.268 29 N C -0.085 175.331 175.510 -0.157 0.000 1.136 29 N CA 0.199 53.174 53.050 -0.126 0.000 0.961 29 N CB 2.148 40.536 38.487 -0.165 0.000 1.067 29 N HN 0.874 nan 8.380 nan 0.000 0.468 30 A N 1.251 124.001 122.820 -0.115 0.000 2.552 30 A HA 0.647 4.958 4.320 -0.015 0.000 0.288 30 A C -0.140 177.382 177.584 -0.103 0.000 1.193 30 A CA -0.706 51.207 52.037 -0.207 0.000 0.713 30 A CB 0.908 19.783 19.000 -0.208 0.000 1.305 30 A HN 0.528 nan 8.150 nan 0.000 0.424 31 T N -1.537 112.960 114.554 -0.095 0.000 2.922 31 T HA 0.532 4.873 4.350 -0.015 0.000 0.285 31 T C -2.131 172.553 174.700 -0.027 0.000 1.005 31 T CA -1.504 60.580 62.100 -0.025 0.000 1.061 31 T CB 1.165 70.044 68.868 0.019 0.000 1.007 31 T HN 0.209 nan 8.240 nan 0.000 0.502 32 P HA -0.141 nan 4.420 nan 0.000 0.216 32 P C 1.695 178.987 177.300 -0.013 0.000 1.154 32 P CA 1.742 64.830 63.100 -0.019 0.000 0.865 32 P CB -0.250 31.443 31.700 -0.012 0.000 0.789 33 A N -0.985 121.836 122.820 0.002 0.000 1.851 33 A HA -0.238 4.072 4.320 -0.015 0.000 0.216 33 A C 2.318 179.905 177.584 0.005 0.000 1.195 33 A CA 2.792 54.836 52.037 0.011 0.000 0.622 33 A CB -1.916 17.103 19.000 0.031 0.000 0.831 33 A HN 0.157 nan 8.150 nan 0.000 0.444 34 T N 0.474 115.028 114.554 -0.000 0.000 2.684 34 T HA -0.103 4.237 4.350 -0.015 0.000 0.267 34 T C 1.784 176.466 174.700 -0.029 0.000 1.036 34 T CA 1.535 63.627 62.100 -0.013 0.000 1.148 34 T CB -0.444 68.397 68.868 -0.044 0.000 0.863 34 T HN 0.349 nan 8.240 nan 0.000 0.436 35 L N 0.737 121.934 121.223 -0.042 0.000 2.261 35 L HA -0.111 4.220 4.340 -0.015 0.000 0.216 35 L C 2.938 179.787 176.870 -0.035 0.000 1.114 35 L CA 0.809 55.620 54.840 -0.049 0.000 0.777 35 L CB -0.676 41.345 42.059 -0.063 0.000 0.910 35 L HN 0.253 nan 8.230 nan 0.000 0.440 36 A N 0.407 123.213 122.820 -0.024 0.000 1.865 36 A HA -0.257 4.054 4.320 -0.015 0.000 0.217 36 A C 2.359 179.935 177.584 -0.013 0.000 1.191 36 A CA 2.367 54.395 52.037 -0.016 0.000 0.623 36 A CB -1.113 17.883 19.000 -0.008 0.000 0.826 36 A HN 0.502 nan 8.150 nan 0.000 0.444 37 T N -1.700 112.848 114.554 -0.010 0.000 3.155 37 T HA 0.240 4.581 4.350 -0.015 0.000 0.264 37 T C 0.328 175.023 174.700 -0.010 0.000 1.160 37 T CA 0.399 62.495 62.100 -0.006 0.000 1.075 37 T CB -0.830 68.037 68.868 -0.001 0.000 0.921 37 T HN 0.259 nan 8.240 nan 0.000 0.533 38 L N 2.059 123.272 121.223 -0.016 0.000 2.322 38 L HA 0.619 4.950 4.340 -0.015 0.000 0.281 38 L C 0.110 176.969 176.870 -0.017 0.000 1.014 38 L CA -1.291 53.539 54.840 -0.017 0.000 0.815 38 L CB 1.519 43.565 42.059 -0.022 0.000 1.247 38 L HN 0.136 nan 8.230 nan 0.000 0.421 39 R N 2.179 122.672 120.500 -0.013 0.000 2.599 39 R HA 0.425 4.756 4.340 -0.015 0.000 0.295 39 R C -0.745 175.549 176.300 -0.010 0.000 0.963 39 R CA -0.862 55.231 56.100 -0.012 0.000 0.883 39 R CB 1.999 32.293 30.300 -0.009 0.000 1.171 39 R HN 0.620 nan 8.270 nan 0.000 0.450 40 Q N 0.712 120.505 119.800 -0.011 0.000 2.469 40 Q HA 0.091 4.422 4.340 -0.015 0.000 0.279 40 Q C 0.794 176.792 176.000 -0.004 0.000 1.097 40 Q CA 1.778 57.576 55.803 -0.008 0.000 0.951 40 Q CB 0.320 29.053 28.738 -0.009 0.000 1.297 40 Q HN 0.929 nan 8.270 nan 0.000 0.465 41 G N 1.782 110.581 108.800 -0.001 0.000 2.186 41 G HA2 -0.273 3.678 3.960 -0.015 0.000 0.266 41 G HA3 -0.273 3.678 3.960 -0.015 0.000 0.266 41 G C -0.046 174.854 174.900 0.001 0.000 0.982 41 G CA 0.702 45.803 45.100 0.000 0.000 0.670 41 G HN 0.628 nan 8.290 nan 0.000 0.533 42 T N -0.237 114.318 114.554 0.001 0.000 2.918 42 T HA 0.556 4.897 4.350 -0.015 0.000 0.286 42 T C -0.073 174.629 174.700 0.003 0.000 1.026 42 T CA -0.438 61.662 62.100 0.001 0.000 1.031 42 T CB 2.234 71.102 68.868 -0.001 0.000 1.046 42 T HN 0.315 nan 8.240 nan 0.000 0.479 43 E N 0.918 121.120 120.200 0.003 0.000 2.360 43 E HA 0.514 4.855 4.350 -0.015 0.000 0.269 43 E C -0.796 175.805 176.600 0.002 0.000 1.022 43 E CA -0.151 56.251 56.400 0.004 0.000 0.887 43 E CB 0.370 30.073 29.700 0.004 0.000 0.990 43 E HN 0.819 nan 8.360 nan 0.000 0.426 44 A N 4.203 127.024 122.820 0.002 0.000 2.574 44 A HA 0.694 5.004 4.320 -0.015 0.000 0.297 44 A C -1.130 176.451 177.584 -0.005 0.000 1.062 44 A CA -0.790 51.246 52.037 -0.002 0.000 0.686 44 A CB 1.444 20.442 19.000 -0.004 0.000 1.285 44 A HN 0.623 nan 8.150 nan 0.000 0.403 45 R N 0.407 120.904 120.500 -0.006 0.000 2.778 45 R HA 0.866 5.197 4.340 -0.015 0.000 0.277 45 R C -2.053 174.241 176.300 -0.010 0.000 0.977 45 R CA -0.575 55.519 56.100 -0.009 0.000 0.950 45 R CB 1.476 31.774 30.300 -0.004 0.000 1.165 45 R HN 0.696 nan 8.270 nan 0.000 0.474 46 L N 3.969 125.183 121.223 -0.015 0.000 2.543 46 L HA 0.426 4.757 4.340 -0.015 0.000 0.265 46 L C -1.517 175.358 176.870 0.009 0.000 0.945 46 L CA -0.559 54.275 54.840 -0.011 0.000 0.869 46 L CB 1.914 43.946 42.059 -0.045 0.000 1.294 46 L HN 0.622 nan 8.230 nan 0.000 0.405 47 I N 3.428 124.034 120.570 0.060 0.000 2.517 47 I HA 0.363 4.524 4.170 -0.015 0.000 0.285 47 I C 0.803 177.016 176.117 0.161 0.000 1.106 47 I CA 0.489 61.849 61.300 0.099 0.000 1.402 47 I CB 0.930 39.005 38.000 0.124 0.000 1.399 47 I HN 0.728 nan 8.210 nan 0.000 0.535 48 T N 3.010 117.634 114.554 0.117 0.000 2.942 48 T HA 0.918 5.259 4.350 -0.015 0.000 0.289 48 T C -0.541 174.279 174.700 0.200 0.000 1.044 48 T CA -0.978 61.206 62.100 0.141 0.000 1.023 48 T CB 1.910 70.793 68.868 0.026 0.000 1.123 48 T HN 0.660 nan 8.240 nan 0.000 0.512 49 A N 2.611 125.599 122.820 0.281 0.000 2.340 49 A HA 0.649 4.960 4.320 -0.015 0.000 0.297 49 A C -0.313 177.476 177.584 0.342 0.000 1.195 49 A CA -0.814 51.424 52.037 0.336 0.000 0.769 49 A CB 0.713 20.027 19.000 0.523 0.000 1.163 49 A HN 1.016 nan 8.150 nan 0.000 0.472 50 M N 4.743 124.478 119.600 0.225 0.000 2.108 50 M HA 0.383 4.854 4.480 -0.015 0.000 0.347 50 M C -1.236 175.194 176.300 0.217 0.000 1.326 50 M CA -0.407 55.005 55.300 0.185 0.000 1.126 50 M CB 0.033 32.693 32.600 0.100 0.000 1.606 50 M HN 0.477 nan 8.290 nan 0.000 0.462 51 I N 6.715 127.453 120.570 0.280 0.000 2.297 51 I HA 0.246 4.407 4.170 -0.015 0.000 0.291 51 I C -0.399 175.812 176.117 0.157 0.000 1.033 51 I CA -0.478 60.972 61.300 0.250 0.000 1.253 51 I CB 0.738 38.965 38.000 0.378 0.000 1.396 51 I HN 0.378 nan 8.210 nan 0.000 0.476 52 V N 8.081 128.061 119.914 0.109 0.000 2.370 52 V HA 0.525 4.636 4.120 -0.015 0.000 0.279 52 V C 0.428 176.560 176.094 0.063 0.000 1.029 52 V CA -0.644 61.701 62.300 0.076 0.000 0.870 52 V CB 1.508 33.367 31.823 0.059 0.000 0.984 52 V HN 0.625 nan 8.190 nan 0.000 0.451 53 R N 2.260 122.793 120.500 0.056 0.000 2.905 53 R HA 0.400 4.731 4.340 -0.015 0.000 0.260 53 R C 1.088 177.408 176.300 0.034 0.000 1.086 53 R CA -0.865 55.262 56.100 0.045 0.000 0.978 53 R CB 1.080 31.410 30.300 0.051 0.000 1.215 53 R HN 0.779 nan 8.270 nan 0.000 0.480 54 E N 0.436 120.652 120.200 0.027 0.000 2.058 54 E HA -0.184 4.157 4.350 -0.015 0.000 0.194 54 E C -0.237 176.374 176.600 0.019 0.000 0.997 54 E CA 1.620 58.032 56.400 0.020 0.000 0.801 54 E CB 0.213 29.923 29.700 0.016 0.000 0.746 54 E HN 0.350 nan 8.360 nan 0.000 0.450 55 D N -0.051 120.361 120.400 0.020 0.000 2.501 55 D HA 0.102 4.732 4.640 -0.015 0.000 0.226 55 D C -0.616 175.696 176.300 0.019 0.000 1.198 55 D CA 0.216 54.226 54.000 0.017 0.000 0.830 55 D CB 0.903 41.712 40.800 0.014 0.000 1.014 55 D HN 0.066 nan 8.370 nan 0.000 0.496 56 S N -0.537 115.179 115.700 0.026 0.000 2.547 56 S HA 0.644 5.105 4.470 -0.015 0.000 0.270 56 S C -0.799 173.823 174.600 0.036 0.000 1.150 56 S CA -0.958 57.259 58.200 0.028 0.000 0.850 56 S CB 2.592 65.816 63.200 0.039 0.000 1.118 56 S HN 0.007 nan 8.310 nan 0.000 0.461 57 M N 2.311 121.928 119.600 0.028 0.000 2.134 57 M HA 0.395 4.866 4.480 -0.015 0.000 0.249 57 M C -1.728 174.578 176.300 0.010 0.000 0.955 57 M CA 0.137 55.457 55.300 0.034 0.000 1.037 57 M CB 1.434 34.052 32.600 0.030 0.000 2.110 57 M HN 0.897 nan 8.290 nan 0.000 0.449 58 T N 4.158 118.722 114.554 0.016 0.000 2.885 58 T HA 0.652 4.992 4.350 -0.015 0.000 0.285 58 T C -0.594 174.002 174.700 -0.174 0.000 1.019 58 T CA -0.582 61.454 62.100 -0.106 0.000 1.010 58 T CB 1.829 70.609 68.868 -0.147 0.000 1.022 58 T HN 0.524 nan 8.240 nan 0.000 0.466 59 L N 2.279 123.303 121.223 -0.333 0.000 2.344 59 L HA 0.605 4.935 4.340 -0.015 0.000 0.272 59 L C -1.289 175.196 176.870 -0.642 0.000 1.035 59 L CA -0.945 53.724 54.840 -0.284 0.000 0.807 59 L CB 1.087 43.055 42.059 -0.151 0.000 1.237 59 L HN 0.662 nan 8.230 nan 0.000 0.442 60 Y N 0.317 120.552 120.300 -0.108 0.000 2.331 60 Y HA 0.520 5.060 4.550 -0.016 0.000 0.326 60 Y C 0.467 176.089 175.900 -0.465 0.000 1.020 60 Y CA -0.710 57.186 58.100 -0.339 0.000 1.136 60 Y CB 2.062 40.265 38.460 -0.428 0.000 1.157 60 Y HN 0.527 nan 8.280 nan 0.000 0.444 61 G N 2.267 110.738 108.800 -0.548 0.000 2.434 61 G HA2 0.735 4.686 3.960 -0.015 0.000 0.330 61 G HA3 0.735 4.686 3.960 -0.015 0.000 0.330 61 G C -1.501 172.788 174.900 -1.018 0.000 1.155 61 G CA -0.408 44.390 45.100 -0.504 0.000 0.917 61 G HN 0.374 nan 8.290 nan 0.000 0.493 62 F N -0.479 119.440 119.950 -0.050 0.000 2.662 62 F HA 0.427 4.945 4.527 -0.015 0.000 0.312 62 F C -1.935 173.853 175.800 -0.019 0.000 1.113 62 F CA -1.779 56.198 58.000 -0.039 0.000 0.951 62 F CB 2.137 41.113 39.000 -0.041 0.000 1.344 62 F HN 0.255 nan 8.300 nan 0.000 0.462 63 P HA -0.013 nan 4.420 nan 0.000 0.217 63 P C -1.009 176.345 177.300 0.091 0.000 1.151 63 P CA 1.488 64.647 63.100 0.098 0.000 0.828 63 P CB 0.053 31.802 31.700 0.082 0.000 0.788 64 D N -4.496 115.971 120.400 0.111 0.000 2.596 64 D HA 0.378 5.009 4.640 -0.015 0.000 0.262 64 D C 1.166 177.500 176.300 0.057 0.000 1.210 64 D CA -0.903 53.139 54.000 0.069 0.000 0.873 64 D CB -0.132 40.694 40.800 0.044 0.000 1.408 64 D HN -0.161 nan 8.370 nan 0.000 0.441 65 G N -0.623 108.196 108.800 0.032 0.000 2.432 65 G HA2 -0.287 3.663 3.960 -0.015 0.000 0.219 65 G HA3 -0.287 3.663 3.960 -0.015 0.000 0.219 65 G C 1.060 175.946 174.900 -0.024 0.000 1.135 65 G CA 0.817 45.923 45.100 0.011 0.000 0.767 65 G HN 0.656 nan 8.290 nan 0.000 0.550 66 E N 0.701 120.892 120.200 -0.015 0.000 2.097 66 E HA -0.181 4.160 4.350 -0.015 0.000 0.196 66 E C 2.203 178.763 176.600 -0.067 0.000 1.000 66 E CA 1.858 58.242 56.400 -0.028 0.000 0.804 66 E CB -0.349 29.346 29.700 -0.008 0.000 0.740 66 E HN 0.408 nan 8.360 nan 0.000 0.454 67 T N 0.877 115.378 114.554 -0.089 0.000 2.976 67 T HA -0.005 4.336 4.350 -0.015 0.000 0.257 67 T C 1.863 176.234 174.700 -0.547 0.000 1.051 67 T CA 0.533 62.515 62.100 -0.197 0.000 1.141 67 T CB -0.134 68.698 68.868 -0.061 0.000 0.881 67 T HN 0.045 nan 8.240 nan 0.000 0.461 68 R N 1.634 121.818 120.500 -0.526 0.000 2.105 68 R HA -0.132 4.199 4.340 -0.015 0.000 0.239 68 R C 1.407 177.541 176.300 -0.277 0.000 1.135 68 R CA 1.550 57.266 56.100 -0.640 0.000 0.967 68 R CB -0.654 29.599 30.300 -0.079 0.000 0.861 68 R HN 0.298 nan 8.270 nan 0.000 0.442 69 D N 0.612 120.918 120.400 -0.158 0.000 2.084 69 D HA -0.156 4.475 4.640 -0.015 0.000 0.196 69 D C 1.872 178.120 176.300 -0.088 0.000 0.985 69 D CA 0.848 54.801 54.000 -0.079 0.000 0.826 69 D CB -0.388 40.381 40.800 -0.052 0.000 0.978 69 D HN 0.126 nan 8.370 nan 0.000 0.456 70 L N 0.318 121.476 121.223 -0.108 0.000 2.043 70 L HA -0.159 4.172 4.340 -0.015 0.000 0.212 70 L C 2.060 178.882 176.870 -0.080 0.000 1.075 70 L CA 1.484 56.275 54.840 -0.082 0.000 0.752 70 L CB -0.964 41.055 42.059 -0.066 0.000 0.891 70 L HN 0.001 nan 8.230 nan 0.000 0.432 71 F N -0.426 119.343 119.950 -0.302 0.000 2.043 71 F HA -0.302 4.216 4.527 -0.016 0.000 0.297 71 F C 2.144 177.848 175.800 -0.161 0.000 1.121 71 F CA 1.922 59.761 58.000 -0.268 0.000 1.199 71 F CB -0.641 38.062 39.000 -0.495 0.000 0.968 71 F HN 0.089 nan 8.300 nan 0.000 0.478 72 L N 0.492 121.619 121.223 -0.160 0.000 2.081 72 L HA -0.249 4.081 4.340 -0.015 0.000 0.212 72 L C 2.498 179.242 176.870 -0.209 0.000 1.080 72 L CA 2.320 57.040 54.840 -0.200 0.000 0.754 72 L CB -2.027 40.009 42.059 -0.039 0.000 0.893 72 L HN 0.275 nan 8.230 nan 0.000 0.433 73 T N -0.511 113.952 114.554 -0.152 0.000 2.737 73 T HA -0.119 4.222 4.350 -0.015 0.000 0.265 73 T C 1.977 176.591 174.700 -0.143 0.000 1.038 73 T CA 0.657 62.687 62.100 -0.118 0.000 1.144 73 T CB -0.119 68.701 68.868 -0.080 0.000 0.866 73 T HN 0.053 nan 8.240 nan 0.000 0.434 74 L N 0.969 122.085 121.223 -0.178 0.000 2.081 74 L HA -0.039 4.291 4.340 -0.015 0.000 0.212 74 L C 2.302 179.049 176.870 -0.206 0.000 1.080 74 L CA 1.597 56.335 54.840 -0.170 0.000 0.754 74 L CB -1.485 40.470 42.059 -0.174 0.000 0.893 74 L HN 0.352 nan 8.230 nan 0.000 0.433 75 L N -0.308 120.730 121.223 -0.308 0.000 2.549 75 L HA -0.121 4.210 4.340 -0.015 0.000 0.229 75 L C 2.512 179.285 176.870 -0.162 0.000 1.158 75 L CA 0.826 55.503 54.840 -0.271 0.000 0.842 75 L CB -0.482 41.356 42.059 -0.369 0.000 0.952 75 L HN 0.375 nan 8.230 nan 0.000 0.452 76 S N -1.212 114.408 115.700 -0.134 0.000 2.453 76 S HA -0.005 4.455 4.470 -0.015 0.000 0.231 76 S C 0.881 175.439 174.600 -0.071 0.000 1.005 76 S CA -0.176 57.971 58.200 -0.088 0.000 0.949 76 S CB -0.415 62.742 63.200 -0.073 0.000 0.774 76 S HN 0.083 nan 8.310 nan 0.000 0.510 77 V N 2.966 122.834 119.914 -0.077 0.000 2.555 77 V HA 0.316 4.426 4.120 -0.015 0.000 0.286 77 V C 0.739 176.802 176.094 -0.052 0.000 1.044 77 V CA -0.440 61.826 62.300 -0.057 0.000 1.026 77 V CB 1.030 32.821 31.823 -0.053 0.000 0.981 77 V HN 0.502 nan 8.190 nan 0.000 0.480 78 S N 4.127 119.804 115.700 -0.038 0.000 2.525 78 S HA 0.382 4.843 4.470 -0.015 0.000 0.285 78 S C 1.264 175.847 174.600 -0.029 0.000 1.283 78 S CA 0.635 58.816 58.200 -0.031 0.000 1.072 78 S CB -0.224 62.962 63.200 -0.023 0.000 0.867 78 S HN 1.875 nan 8.310 nan 0.000 0.492 79 G N 2.825 111.608 108.800 -0.029 0.000 2.176 79 G HA2 -0.198 3.753 3.960 -0.015 0.000 0.232 79 G HA3 -0.198 3.753 3.960 -0.015 0.000 0.232 79 G C -0.086 174.797 174.900 -0.029 0.000 0.986 79 G CA -0.001 45.085 45.100 -0.023 0.000 0.643 79 G HN 1.127 nan 8.290 nan 0.000 0.522 80 V N 1.379 121.266 119.914 -0.045 0.000 2.350 80 V HA 0.753 4.864 4.120 -0.015 0.000 0.285 80 V C 0.952 176.996 176.094 -0.083 0.000 1.014 80 V CA 0.014 62.279 62.300 -0.059 0.000 0.831 80 V CB 1.091 32.870 31.823 -0.073 0.000 1.000 80 V HN 0.699 nan 8.190 nan 0.000 0.433 81 G N 4.819 113.582 108.800 -0.062 0.000 2.613 81 G HA2 0.542 4.492 3.960 -0.015 0.000 0.303 81 G HA3 0.542 4.492 3.960 -0.015 0.000 0.303 81 G C -1.924 172.924 174.900 -0.088 0.000 1.312 81 G CA -1.348 43.712 45.100 -0.067 0.000 1.036 81 G HN 0.516 nan 8.290 nan 0.000 0.513 82 P HA -0.103 nan 4.420 nan 0.000 0.215 82 P C 1.987 179.325 177.300 0.064 0.000 1.157 82 P CA 1.107 64.169 63.100 -0.064 0.000 0.874 82 P CB 0.160 31.844 31.700 -0.027 0.000 0.790 83 R N -0.983 119.574 120.500 0.094 0.000 2.082 83 R HA -0.149 4.182 4.340 -0.015 0.000 0.234 83 R C 2.263 178.612 176.300 0.083 0.000 1.136 83 R CA 1.340 57.507 56.100 0.110 0.000 0.935 83 R CB -1.547 28.806 30.300 0.088 0.000 0.842 83 R HN 0.133 nan 8.270 nan 0.000 0.430 84 L N 0.913 122.164 121.223 0.047 0.000 2.042 84 L HA -0.182 4.149 4.340 -0.015 0.000 0.210 84 L C 2.314 179.210 176.870 0.044 0.000 1.076 84 L CA 2.011 56.871 54.840 0.032 0.000 0.749 84 L CB -0.672 41.392 42.059 0.008 0.000 0.893 84 L HN 0.222 nan 8.230 nan 0.000 0.432 85 A N -1.053 121.789 122.820 0.037 0.000 1.865 85 A HA -0.243 4.067 4.320 -0.015 0.000 0.217 85 A C 2.225 179.934 177.584 0.207 0.000 1.191 85 A CA 2.217 54.293 52.037 0.066 0.000 0.623 85 A CB -0.546 18.403 19.000 -0.085 0.000 0.826 85 A HN 0.446 nan 8.150 nan 0.000 0.444 86 M N -0.414 119.346 119.600 0.266 0.000 2.117 86 M HA -0.142 4.328 4.480 -0.015 0.000 0.262 86 M C 2.555 178.939 176.300 0.140 0.000 1.065 86 M CA 1.631 57.071 55.300 0.233 0.000 1.114 86 M CB -1.646 31.067 32.600 0.188 0.000 1.361 86 M HN 0.504 nan 8.290 nan 0.000 0.408 87 A N 0.433 123.313 122.820 0.100 0.000 1.873 87 A HA -0.115 4.195 4.320 -0.015 0.000 0.218 87 A C 2.468 180.071 177.584 0.030 0.000 1.193 87 A CA 2.669 54.737 52.037 0.052 0.000 0.629 87 A CB -1.136 17.886 19.000 0.037 0.000 0.826 87 A HN 0.494 nan 8.150 nan 0.000 0.447 88 A N -0.268 122.579 122.820 0.045 0.000 1.873 88 A HA -0.153 4.158 4.320 -0.015 0.000 0.218 88 A C 2.175 179.791 177.584 0.052 0.000 1.193 88 A CA 1.743 53.800 52.037 0.033 0.000 0.629 88 A CB -0.789 18.248 19.000 0.060 0.000 0.826 88 A HN 0.507 nan 8.150 nan 0.000 0.447 89 L N -1.055 120.236 121.223 0.113 0.000 2.191 89 L HA -0.182 4.149 4.340 -0.015 0.000 0.212 89 L C 2.944 179.874 176.870 0.100 0.000 1.103 89 L CA 0.875 55.799 54.840 0.140 0.000 0.769 89 L CB -0.497 41.694 42.059 0.220 0.000 0.908 89 L HN 0.494 nan 8.230 nan 0.000 0.438 90 A N -0.692 122.166 122.820 0.064 0.000 2.016 90 A HA -0.042 4.269 4.320 -0.015 0.000 0.217 90 A C 2.169 179.747 177.584 -0.010 0.000 1.162 90 A CA 0.992 53.048 52.037 0.033 0.000 0.662 90 A CB -0.260 18.755 19.000 0.025 0.000 0.812 90 A HN 0.221 nan 8.150 nan 0.000 0.450 91 V N -0.785 119.084 119.914 -0.076 0.000 2.878 91 V HA 0.047 4.158 4.120 -0.015 0.000 0.250 91 V C 0.481 176.418 176.094 -0.263 0.000 1.075 91 V CA 0.873 63.038 62.300 -0.224 0.000 1.096 91 V CB -0.752 30.834 31.823 -0.394 0.000 0.724 91 V HN 0.669 nan 8.190 nan 0.000 0.467 92 H N -0.739 118.355 119.070 0.040 0.000 2.877 92 H HA 0.369 4.916 4.556 -0.015 0.000 0.347 92 H C -1.101 174.253 175.328 0.044 0.000 1.042 92 H CA -1.115 54.954 56.048 0.035 0.000 1.276 92 H CB 1.293 31.072 29.762 0.029 0.000 1.681 92 H HN 0.167 nan 8.280 nan 0.000 0.521 93 D N 1.323 121.823 120.400 0.166 0.000 2.400 93 D HA 0.081 4.711 4.640 -0.015 0.000 0.238 93 D C 1.261 177.617 176.300 0.093 0.000 1.157 93 D CA 0.519 54.585 54.000 0.111 0.000 0.889 93 D CB 0.929 41.777 40.800 0.080 0.000 1.199 93 D HN 0.670 nan 8.370 nan 0.000 0.436 94 A N 3.245 126.112 122.820 0.079 0.000 1.915 94 A HA -0.207 4.104 4.320 -0.015 0.000 0.220 94 A C -0.450 177.153 177.584 0.030 0.000 1.198 94 A CA 1.716 53.782 52.037 0.049 0.000 0.647 94 A CB -1.660 17.358 19.000 0.030 0.000 0.825 94 A HN 0.550 nan 8.150 nan 0.000 0.456 95 P HA -0.174 nan 4.420 nan 0.000 0.212 95 P C 1.908 179.207 177.300 -0.002 0.000 1.178 95 P CA 2.190 65.297 63.100 0.011 0.000 0.915 95 P CB -0.256 31.452 31.700 0.014 0.000 0.788 96 A N -0.419 122.400 122.820 -0.002 0.000 1.873 96 A HA -0.220 4.091 4.320 -0.015 0.000 0.218 96 A C 2.330 179.870 177.584 -0.072 0.000 1.193 96 A CA 1.702 53.712 52.037 -0.046 0.000 0.629 96 A CB -1.816 17.153 19.000 -0.052 0.000 0.826 96 A HN 0.135 nan 8.150 nan 0.000 0.447 97 L N -0.860 120.356 121.223 -0.013 0.000 2.081 97 L HA -0.260 4.071 4.340 -0.015 0.000 0.212 97 L C 2.861 179.724 176.870 -0.012 0.000 1.080 97 L CA 1.704 56.551 54.840 0.011 0.000 0.754 97 L CB -0.345 41.768 42.059 0.089 0.000 0.893 97 L HN 0.446 nan 8.230 nan 0.000 0.433 98 R N -0.961 119.533 120.500 -0.010 0.000 2.096 98 R HA -0.219 4.112 4.340 -0.015 0.000 0.235 98 R C 2.178 178.462 176.300 -0.026 0.000 1.127 98 R CA 1.385 57.476 56.100 -0.015 0.000 0.968 98 R CB -0.216 30.077 30.300 -0.012 0.000 0.861 98 R HN 0.356 nan 8.270 nan 0.000 0.440 99 Q N 0.633 120.409 119.800 -0.039 0.000 2.016 99 Q HA -0.090 4.241 4.340 -0.015 0.000 0.200 99 Q C 2.072 178.040 176.000 -0.054 0.000 0.978 99 Q CA 1.463 57.239 55.803 -0.045 0.000 0.833 99 Q CB -0.275 28.431 28.738 -0.054 0.000 0.895 99 Q HN 0.074 nan 8.270 nan 0.000 0.427 100 V N 0.581 120.446 119.914 -0.083 0.000 2.380 100 V HA -0.297 3.814 4.120 -0.015 0.000 0.251 100 V C 2.253 178.324 176.094 -0.037 0.000 1.063 100 V CA 1.840 64.091 62.300 -0.080 0.000 1.055 100 V CB -0.601 31.150 31.823 -0.119 0.000 0.657 100 V HN 0.349 nan 8.190 nan 0.000 0.455 101 L N -0.302 120.905 121.223 -0.026 0.000 2.044 101 L HA -0.054 4.277 4.340 -0.015 0.000 0.205 101 L C 2.735 179.596 176.870 -0.016 0.000 1.075 101 L CA 1.454 56.285 54.840 -0.015 0.000 0.747 101 L CB -0.829 41.224 42.059 -0.011 0.000 0.903 101 L HN 0.327 nan 8.230 nan 0.000 0.435 102 A N -0.440 122.369 122.820 -0.019 0.000 1.933 102 A HA -0.200 4.110 4.320 -0.015 0.000 0.218 102 A C 1.633 179.207 177.584 -0.017 0.000 1.175 102 A CA 1.825 53.852 52.037 -0.017 0.000 0.628 102 A CB -0.391 18.599 19.000 -0.017 0.000 0.814 102 A HN 0.345 nan 8.150 nan 0.000 0.444 103 D N -0.760 119.628 120.400 -0.021 0.000 2.328 103 D HA 0.252 4.883 4.640 -0.015 0.000 0.221 103 D C 1.248 177.538 176.300 -0.017 0.000 1.072 103 D CA 0.824 54.812 54.000 -0.019 0.000 0.850 103 D CB -0.327 40.459 40.800 -0.025 0.000 0.922 103 D HN 0.490 nan 8.370 nan 0.000 0.516 104 G N 2.393 111.184 108.800 -0.015 0.000 2.422 104 G HA2 -0.350 3.601 3.960 -0.015 0.000 0.301 104 G HA3 -0.350 3.601 3.960 -0.015 0.000 0.301 104 G C 0.429 175.324 174.900 -0.009 0.000 0.981 104 G CA 0.100 45.194 45.100 -0.010 0.000 0.994 104 G HN 0.260 nan 8.290 nan 0.000 0.514 105 N N 0.183 118.874 118.700 -0.015 0.000 2.819 105 N HA 0.174 4.904 4.740 -0.015 0.000 0.284 105 N C 1.617 177.127 175.510 -0.001 0.000 1.196 105 N CA 0.504 53.546 53.050 -0.014 0.000 1.114 105 N CB 0.630 39.098 38.487 -0.031 0.000 1.437 105 N HN 0.214 nan 8.380 nan 0.000 0.518 106 V N 3.228 123.145 119.914 0.005 0.000 2.568 106 V HA -0.250 3.861 4.120 -0.015 0.000 0.253 106 V C 2.032 178.139 176.094 0.023 0.000 1.072 106 V CA 2.389 64.697 62.300 0.014 0.000 1.084 106 V CB -0.569 31.259 31.823 0.009 0.000 0.676 106 V HN 0.644 nan 8.190 nan 0.000 0.469 107 A N -0.603 122.228 122.820 0.019 0.000 1.969 107 A HA 0.053 4.363 4.320 -0.015 0.000 0.218 107 A C 2.331 179.942 177.584 0.045 0.000 1.169 107 A CA 1.915 53.967 52.037 0.026 0.000 0.635 107 A CB -0.636 18.374 19.000 0.018 0.000 0.810 107 A HN 0.794 nan 8.150 nan 0.000 0.445 108 A N -0.696 122.155 122.820 0.051 0.000 1.935 108 A HA 0.219 4.529 4.320 -0.015 0.000 0.214 108 A C 2.086 179.791 177.584 0.203 0.000 1.178 108 A CA 0.846 52.946 52.037 0.105 0.000 0.640 108 A CB -0.414 18.592 19.000 0.009 0.000 0.825 108 A HN 0.407 nan 8.150 nan 0.000 0.447 109 L N 0.455 121.754 121.223 0.127 0.000 2.046 109 L HA -0.177 4.154 4.340 -0.015 0.000 0.208 109 L C 2.887 179.810 176.870 0.089 0.000 1.077 109 L CA 2.028 56.946 54.840 0.130 0.000 0.747 109 L CB -0.751 41.349 42.059 0.069 0.000 0.896 109 L HN 0.646 nan 8.230 nan 0.000 0.432 110 T N -3.366 111.224 114.554 0.061 0.000 3.025 110 T HA -0.193 4.148 4.350 -0.015 0.000 0.270 110 T C 1.778 176.498 174.700 0.033 0.000 1.126 110 T CA 0.659 62.782 62.100 0.038 0.000 1.105 110 T CB -0.363 68.522 68.868 0.028 0.000 0.884 110 T HN 0.301 nan 8.240 nan 0.000 0.522 111 R N 0.618 121.149 120.500 0.051 0.000 2.189 111 R HA 0.119 4.450 4.340 -0.015 0.000 0.223 111 R C 0.229 176.513 176.300 -0.027 0.000 1.092 111 R CA 0.195 56.309 56.100 0.023 0.000 0.989 111 R CB -0.240 30.093 30.300 0.055 0.000 0.876 111 R HN 0.317 nan 8.270 nan 0.000 0.457 112 V N 3.358 123.253 119.914 -0.032 0.000 2.455 112 V HA 0.126 4.236 4.120 -0.015 0.000 0.273 112 V C -2.135 173.947 176.094 -0.019 0.000 1.045 112 V CA -1.865 60.402 62.300 -0.055 0.000 0.976 112 V CB 1.054 32.850 31.823 -0.045 0.000 0.993 112 V HN -0.019 nan 8.190 nan 0.000 0.475 113 P HA 0.246 nan 4.420 nan 0.000 0.262 113 P C 0.948 178.249 177.300 0.001 0.000 1.199 113 P CA 1.238 64.335 63.100 -0.005 0.000 0.763 113 P CB 0.588 32.285 31.700 -0.005 0.000 0.790 114 G N 2.986 111.788 108.800 0.004 0.000 2.218 114 G HA2 -0.192 3.759 3.960 -0.015 0.000 0.216 114 G HA3 -0.192 3.759 3.960 -0.015 0.000 0.216 114 G C 0.010 174.914 174.900 0.006 0.000 0.994 114 G CA -0.465 44.639 45.100 0.006 0.000 0.637 114 G HN 0.486 nan 8.290 nan 0.000 0.505 115 I N 2.027 122.601 120.570 0.007 0.000 2.382 115 I HA 0.602 4.763 4.170 -0.015 0.000 0.285 115 I C 0.950 177.073 176.117 0.011 0.000 1.007 115 I CA -0.255 61.050 61.300 0.009 0.000 1.142 115 I CB 1.376 39.384 38.000 0.014 0.000 1.289 115 I HN 0.193 nan 8.210 nan 0.000 0.453 116 G N 4.195 113.000 108.800 0.008 0.000 2.938 116 G HA2 0.411 4.361 3.960 -0.015 0.000 0.258 116 G HA3 0.411 4.361 3.960 -0.015 0.000 0.258 116 G C 0.567 175.473 174.900 0.009 0.000 1.356 116 G CA -0.461 44.644 45.100 0.009 0.000 1.052 116 G HN 0.553 nan 8.290 nan 0.000 0.550 117 K N 0.499 120.904 120.400 0.008 0.000 2.057 117 K HA -0.357 3.954 4.320 -0.015 0.000 0.230 117 K C 2.090 178.694 176.600 0.006 0.000 0.885 117 K CA 2.687 58.978 56.287 0.007 0.000 1.000 117 K CB -1.173 31.330 32.500 0.005 0.000 0.664 117 K HN 0.623 nan 8.250 nan 0.000 0.621 118 R N 0.264 120.766 120.500 0.003 0.000 2.148 118 R HA 0.085 4.416 4.340 -0.015 0.000 0.223 118 R C 2.482 178.782 176.300 0.001 0.000 1.088 118 R CA 1.349 57.450 56.100 0.001 0.000 0.985 118 R CB -1.042 29.258 30.300 0.000 0.000 0.880 118 R HN 0.453 nan 8.270 nan 0.000 0.451 119 G N 1.383 110.184 108.800 0.002 0.000 2.440 119 G HA2 -0.296 3.654 3.960 -0.015 0.000 0.218 119 G HA3 -0.296 3.654 3.960 -0.015 0.000 0.218 119 G C 1.664 176.565 174.900 0.002 0.000 1.154 119 G CA 0.919 46.019 45.100 0.000 0.000 0.767 119 G HN 0.480 nan 8.290 nan 0.000 0.552 120 A N 0.920 123.744 122.820 0.006 0.000 1.898 120 A HA 0.022 4.333 4.320 -0.015 0.000 0.216 120 A C 2.177 179.764 177.584 0.005 0.000 1.181 120 A CA 1.831 53.874 52.037 0.010 0.000 0.620 120 A CB -0.365 18.645 19.000 0.017 0.000 0.819 120 A HN 0.464 nan 8.150 nan 0.000 0.442 121 E N -0.620 119.582 120.200 0.003 0.000 2.077 121 E HA -0.213 4.128 4.350 -0.015 0.000 0.193 121 E C 2.270 178.868 176.600 -0.003 0.000 0.989 121 E CA 1.111 57.511 56.400 -0.000 0.000 0.800 121 E CB -0.205 29.494 29.700 -0.000 0.000 0.746 121 E HN 0.575 nan 8.360 nan 0.000 0.452 122 R N 0.620 121.118 120.500 -0.004 0.000 2.083 122 R HA -0.141 4.190 4.340 -0.015 0.000 0.237 122 R C 2.365 178.658 176.300 -0.010 0.000 1.137 122 R CA 1.617 57.712 56.100 -0.008 0.000 0.951 122 R CB -0.073 30.222 30.300 -0.009 0.000 0.851 122 R HN 0.167 nan 8.270 nan 0.000 0.434 123 M N -0.456 119.139 119.600 -0.009 0.000 2.099 123 M HA -0.166 4.305 4.480 -0.015 0.000 0.262 123 M C 2.236 178.530 176.300 -0.010 0.000 1.067 123 M CA 1.380 56.673 55.300 -0.012 0.000 1.124 123 M CB -0.043 32.553 32.600 -0.007 0.000 1.353 123 M HN 0.060 nan 8.290 nan 0.000 0.410 124 V N 0.672 120.582 119.914 -0.006 0.000 2.392 124 V HA -0.266 3.845 4.120 -0.015 0.000 0.249 124 V C 2.282 178.371 176.094 -0.009 0.000 1.059 124 V CA 1.642 63.938 62.300 -0.006 0.000 1.051 124 V CB -0.696 31.124 31.823 -0.004 0.000 0.658 124 V HN 0.436 nan 8.190 nan 0.000 0.455 125 L N -0.512 120.706 121.223 -0.009 0.000 2.156 125 L HA -0.016 4.315 4.340 -0.015 0.000 0.208 125 L C 2.294 179.156 176.870 -0.012 0.000 1.095 125 L CA 1.825 56.659 54.840 -0.010 0.000 0.770 125 L CB -0.524 41.529 42.059 -0.009 0.000 0.914 125 L HN 0.206 nan 8.230 nan 0.000 0.439 126 E N -0.670 119.521 120.200 -0.015 0.000 2.299 126 E HA 0.008 4.349 4.350 -0.015 0.000 0.193 126 E C 1.957 178.544 176.600 -0.021 0.000 0.998 126 E CA 0.845 57.234 56.400 -0.019 0.000 0.851 126 E CB 0.254 29.940 29.700 -0.023 0.000 0.795 126 E HN 0.542 nan 8.360 nan 0.000 0.492 127 L N -0.901 120.310 121.223 -0.020 0.000 2.642 127 L HA 0.195 4.526 4.340 -0.015 0.000 0.233 127 L C 2.300 179.160 176.870 -0.017 0.000 1.077 127 L CA -0.122 54.706 54.840 -0.021 0.000 0.879 127 L CB 0.006 42.051 42.059 -0.023 0.000 1.151 127 L HN -0.106 nan 8.230 nan 0.000 0.495 128 R N 1.217 121.708 120.500 -0.015 0.000 2.115 128 R HA -0.207 4.123 4.340 -0.015 0.000 0.239 128 R C 0.557 176.850 176.300 -0.013 0.000 1.133 128 R CA 2.117 58.209 56.100 -0.013 0.000 0.935 128 R CB -0.410 29.883 30.300 -0.011 0.000 0.853 128 R HN 0.268 nan 8.270 nan 0.000 0.433 129 D N 0.687 121.080 120.400 -0.012 0.000 2.490 129 D HA -0.028 4.602 4.640 -0.015 0.000 0.255 129 D C -0.278 176.014 176.300 -0.012 0.000 1.248 129 D CA 0.794 54.788 54.000 -0.011 0.000 0.887 129 D CB -0.144 40.650 40.800 -0.010 0.000 0.978 129 D HN 0.355 nan 8.370 nan 0.000 0.491 130 K N -1.788 118.604 120.400 -0.014 0.000 3.118 130 K HA 0.194 4.504 4.320 -0.015 0.000 0.199 130 K C -0.841 175.748 176.600 -0.018 0.000 1.379 130 K CA -0.193 56.085 56.287 -0.016 0.000 0.742 130 K CB -0.189 32.300 32.500 -0.018 0.000 1.201 130 K HN -0.020 nan 8.250 nan 0.000 0.499 131 V N -0.601 119.304 119.914 -0.016 0.000 3.273 131 V HA 0.428 4.539 4.120 -0.015 0.000 0.208 131 V C -0.016 176.069 176.094 -0.015 0.000 1.464 131 V CA 1.114 63.404 62.300 -0.017 0.000 1.270 131 V CB 1.614 33.427 31.823 -0.017 0.000 1.161 131 V HN 0.683 nan 8.190 nan 0.000 0.512 132 G N 0.555 109.348 108.800 -0.013 0.000 4.377 132 G HA2 0.479 4.429 3.960 -0.015 0.000 0.251 132 G HA3 0.479 4.429 3.960 -0.015 0.000 0.251 132 G C -0.393 174.501 174.900 -0.009 0.000 2.912 132 G CA 0.318 45.411 45.100 -0.011 0.000 0.606 132 G HN 0.719 nan 8.290 nan 0.000 0.282 147 V N 1.246 121.160 119.914 0.000 0.000 2.992 147 V HA 0.120 4.230 4.120 -0.015 0.000 0.250 147 V C 1.841 177.932 176.094 -0.004 0.000 1.090 147 V CA 1.844 64.143 62.300 -0.001 0.000 1.101 147 V CB -0.452 31.372 31.823 0.000 0.000 0.743 147 V HN 0.889 nan 8.190 nan 0.000 0.468 148 R N 0.617 121.114 120.500 -0.004 0.000 2.062 148 R HA -0.065 4.266 4.340 -0.015 0.000 0.229 148 R C 2.507 178.803 176.300 -0.007 0.000 1.128 148 R CA 1.689 57.784 56.100 -0.008 0.000 0.960 148 R CB -0.415 29.881 30.300 -0.007 0.000 0.855 148 R HN 0.570 nan 8.270 nan 0.000 0.432 149 S N 0.832 116.529 115.700 -0.004 0.000 2.359 149 S HA -0.097 4.364 4.470 -0.015 0.000 0.222 149 S C -1.115 173.485 174.600 -0.000 0.000 1.038 149 S CA 1.799 59.998 58.200 -0.002 0.000 1.051 149 S CB -0.894 62.306 63.200 -0.001 0.000 0.944 149 S HN 0.318 nan 8.310 nan 0.000 0.433 150 P HA -0.084 nan 4.420 nan 0.000 0.210 150 P C 1.633 178.935 177.300 0.002 0.000 1.185 150 P CA 0.954 64.055 63.100 0.002 0.000 0.924 150 P CB -0.265 31.436 31.700 0.002 0.000 0.786 151 V N -0.657 119.256 119.914 -0.003 0.000 2.418 151 V HA -0.253 3.858 4.120 -0.015 0.000 0.258 151 V C 2.411 178.498 176.094 -0.011 0.000 1.088 151 V CA 2.001 64.295 62.300 -0.009 0.000 1.091 151 V CB -1.358 30.454 31.823 -0.018 0.000 0.669 151 V HN -0.010 nan 8.190 nan 0.000 0.461 152 V N -0.644 119.265 119.914 -0.008 0.000 2.407 152 V HA -0.164 3.947 4.120 -0.015 0.000 0.245 152 V C 2.356 178.460 176.094 0.017 0.000 1.041 152 V CA 1.761 64.059 62.300 -0.004 0.000 1.040 152 V CB -0.511 31.310 31.823 -0.004 0.000 0.671 152 V HN 0.596 nan 8.190 nan 0.000 0.455 153 E N 0.570 120.780 120.200 0.017 0.000 2.153 153 E HA -0.194 4.147 4.350 -0.015 0.000 0.194 153 E C 2.274 178.895 176.600 0.036 0.000 0.988 153 E CA 1.258 57.672 56.400 0.024 0.000 0.811 153 E CB -0.274 29.435 29.700 0.015 0.000 0.746 153 E HN 0.596 nan 8.360 nan 0.000 0.466 154 A N 1.058 123.897 122.820 0.031 0.000 1.969 154 A HA -0.121 4.189 4.320 -0.015 0.000 0.218 154 A C 2.146 179.777 177.584 0.078 0.000 1.169 154 A CA 0.914 52.976 52.037 0.042 0.000 0.635 154 A CB -0.386 18.630 19.000 0.027 0.000 0.810 154 A HN 0.117 nan 8.150 nan 0.000 0.445 155 L N -0.821 120.450 121.223 0.080 0.000 2.095 155 L HA -0.080 4.250 4.340 -0.015 0.000 0.204 155 L C 2.414 179.437 176.870 0.256 0.000 1.080 155 L CA 0.670 55.611 54.840 0.167 0.000 0.759 155 L CB -0.466 41.594 42.059 0.002 0.000 0.914 155 L HN 0.205 nan 8.230 nan 0.000 0.439 156 V N 0.412 120.413 119.914 0.144 0.000 2.594 156 V HA -0.198 3.913 4.120 -0.015 0.000 0.253 156 V C 2.570 178.716 176.094 0.085 0.000 1.069 156 V CA 1.880 64.250 62.300 0.117 0.000 1.082 156 V CB -1.188 30.675 31.823 0.066 0.000 0.680 156 V HN 0.577 nan 8.190 nan 0.000 0.469 157 G N -0.332 108.515 108.800 0.079 0.000 2.408 157 G HA2 -0.158 3.793 3.960 -0.015 0.000 0.217 157 G HA3 -0.158 3.793 3.960 -0.015 0.000 0.217 157 G C 1.416 176.344 174.900 0.047 0.000 1.150 157 G CA 0.419 45.550 45.100 0.051 0.000 0.776 157 G HN 0.511 nan 8.290 nan 0.000 0.542 158 L N 0.317 121.594 121.223 0.090 0.000 2.599 158 L HA 0.267 4.598 4.340 -0.015 0.000 0.230 158 L C 2.061 178.885 176.870 -0.076 0.000 1.141 158 L CA 0.544 55.413 54.840 0.049 0.000 0.877 158 L CB 0.179 42.330 42.059 0.154 0.000 1.009 158 L HN 0.422 nan 8.230 nan 0.000 0.447 159 G N -1.085 107.684 108.800 -0.053 0.000 2.278 159 G HA2 -0.255 3.696 3.960 -0.015 0.000 0.210 159 G HA3 -0.255 3.696 3.960 -0.015 0.000 0.210 159 G C 0.230 175.043 174.900 -0.145 0.000 1.000 159 G CA -0.655 44.364 45.100 -0.134 0.000 0.635 159 G HN 0.087 nan 8.290 nan 0.000 0.495 160 F N 1.971 121.919 119.950 -0.003 0.000 2.595 160 F HA 0.471 4.990 4.527 -0.014 0.000 0.359 160 F C 1.844 177.642 175.800 -0.003 0.000 1.147 160 F CA 0.745 58.744 58.000 -0.003 0.000 1.341 160 F CB 0.420 39.419 39.000 -0.003 0.000 1.104 160 F HN 0.354 nan 8.300 nan 0.000 0.603 161 A N 2.753 125.687 122.820 0.190 0.000 2.918 161 A HA 0.298 4.609 4.320 -0.015 0.000 0.167 161 A C 1.540 179.180 177.584 0.094 0.000 1.069 161 A CA 2.270 54.369 52.037 0.103 0.000 0.981 161 A CB -1.062 17.988 19.000 0.083 0.000 0.875 161 A HN 1.101 nan 8.150 nan 0.000 0.559 162 A N -3.804 119.058 122.820 0.071 0.000 1.480 162 A HA 0.444 4.754 4.320 -0.015 0.000 0.207 162 A C 1.987 179.588 177.584 0.028 0.000 1.923 162 A CA 1.526 53.589 52.037 0.044 0.000 1.531 162 A CB -1.093 17.926 19.000 0.031 0.000 1.476 162 A HN 1.200 nan 8.150 nan 0.000 0.317 163 K N -0.015 120.402 120.400 0.028 0.000 2.113 163 K HA -0.214 4.096 4.320 -0.015 0.000 0.208 163 K C 1.902 178.510 176.600 0.013 0.000 1.047 163 K CA 2.557 58.855 56.287 0.017 0.000 0.928 163 K CB -0.660 31.852 32.500 0.019 0.000 0.716 163 K HN 0.554 nan 8.250 nan 0.000 0.446 164 Q N -0.925 118.892 119.800 0.028 0.000 2.250 164 Q HA 0.324 4.655 4.340 -0.015 0.000 0.200 164 Q C 2.097 178.072 176.000 -0.042 0.000 0.941 164 Q CA 1.316 57.125 55.803 0.010 0.000 0.872 164 Q CB -0.101 28.672 28.738 0.058 0.000 0.965 164 Q HN 0.515 nan 8.270 nan 0.000 0.480 165 A N 0.137 122.944 122.820 -0.023 0.000 2.168 165 A HA -0.073 4.238 4.320 -0.015 0.000 0.215 165 A C 1.570 179.117 177.584 -0.062 0.000 1.152 165 A CA 1.105 53.096 52.037 -0.076 0.000 0.716 165 A CB -0.226 18.774 19.000 0.000 0.000 0.794 165 A HN 0.479 nan 8.150 nan 0.000 0.465 166 E N -0.444 119.735 120.200 -0.035 0.000 2.166 166 E HA -0.064 4.277 4.350 -0.015 0.000 0.192 166 E C 1.646 178.225 176.600 -0.036 0.000 0.967 166 E CA 0.597 56.980 56.400 -0.029 0.000 0.840 166 E CB -0.056 29.636 29.700 -0.013 0.000 0.795 166 E HN 0.709 nan 8.360 nan 0.000 0.470 167 E N 1.414 121.591 120.200 -0.037 0.000 2.072 167 E HA -0.119 4.221 4.350 -0.015 0.000 0.191 167 E C 2.169 178.737 176.600 -0.052 0.000 0.985 167 E CA 0.888 57.266 56.400 -0.037 0.000 0.801 167 E CB -0.091 29.592 29.700 -0.028 0.000 0.750 167 E HN 0.142 nan 8.360 nan 0.000 0.452 168 A N 1.259 124.032 122.820 -0.078 0.000 1.902 168 A HA -0.164 4.147 4.320 -0.015 0.000 0.217 168 A C 2.397 179.931 177.584 -0.084 0.000 1.181 168 A CA 1.873 53.852 52.037 -0.097 0.000 0.623 168 A CB -0.846 18.057 19.000 -0.161 0.000 0.818 168 A HN 0.161 nan 8.150 nan 0.000 0.443 169 T N 0.132 114.638 114.554 -0.080 0.000 2.777 169 T HA -0.105 4.236 4.350 -0.015 0.000 0.266 169 T C 1.486 176.160 174.700 -0.044 0.000 1.040 169 T CA 1.444 63.508 62.100 -0.061 0.000 1.141 169 T CB -0.373 68.464 68.868 -0.052 0.000 0.868 169 T HN 0.447 nan 8.240 nan 0.000 0.444 170 D N 0.976 121.352 120.400 -0.039 0.000 2.144 170 D HA -0.056 4.575 4.640 -0.015 0.000 0.199 170 D C 2.306 178.586 176.300 -0.033 0.000 0.984 170 D CA 1.120 55.102 54.000 -0.030 0.000 0.834 170 D CB -0.527 40.258 40.800 -0.024 0.000 0.955 170 D HN 0.330 nan 8.370 nan 0.000 0.465 171 T N 0.799 115.329 114.554 -0.039 0.000 2.708 171 T HA -0.131 4.210 4.350 -0.015 0.000 0.266 171 T C 2.268 176.941 174.700 -0.044 0.000 1.037 171 T CA 1.838 63.914 62.100 -0.040 0.000 1.146 171 T CB -0.335 68.506 68.868 -0.044 0.000 0.865 171 T HN 0.181 nan 8.240 nan 0.000 0.435 172 V N 0.060 119.946 119.914 -0.047 0.000 2.488 172 V HA 0.092 4.202 4.120 -0.015 0.000 0.246 172 V C 2.305 178.374 176.094 -0.042 0.000 1.046 172 V CA 1.137 63.409 62.300 -0.047 0.000 1.053 172 V CB -1.121 30.673 31.823 -0.047 0.000 0.679 172 V HN 0.400 nan 8.190 nan 0.000 0.458 173 L N 0.569 121.772 121.223 -0.034 0.000 2.201 173 L HA 0.024 4.354 4.340 -0.015 0.000 0.212 173 L C 2.832 179.688 176.870 -0.025 0.000 1.105 173 L CA 1.429 56.255 54.840 -0.023 0.000 0.775 173 L CB -0.643 41.406 42.059 -0.016 0.000 0.913 173 L HN 0.475 nan 8.230 nan 0.000 0.440 174 A N -0.529 122.271 122.820 -0.034 0.000 2.081 174 A HA 0.165 4.476 4.320 -0.015 0.000 0.214 174 A C 2.411 179.952 177.584 -0.070 0.000 1.158 174 A CA 1.019 53.034 52.037 -0.038 0.000 0.724 174 A CB -0.194 18.788 19.000 -0.031 0.000 0.826 174 A HN 0.335 nan 8.150 nan 0.000 0.463 175 A N 0.422 123.196 122.820 -0.076 0.000 1.832 175 A HA -0.035 4.276 4.320 -0.015 0.000 0.214 175 A C 1.314 178.799 177.584 -0.166 0.000 1.204 175 A CA 1.037 53.011 52.037 -0.105 0.000 0.606 175 A CB -0.425 18.529 19.000 -0.076 0.000 0.849 175 A HN 0.445 nan 8.150 nan 0.000 0.445 176 N N 0.010 118.640 118.700 -0.117 0.000 2.482 176 N HA 0.029 4.760 4.740 -0.015 0.000 0.242 176 N C 0.436 175.907 175.510 -0.065 0.000 1.100 176 N CA -0.169 52.812 53.050 -0.115 0.000 0.946 176 N CB -0.248 38.216 38.487 -0.039 0.000 1.227 176 N HN 0.414 nan 8.380 nan 0.000 0.508 177 H N 2.003 121.068 119.070 -0.008 0.000 1.682 177 H HA -0.295 4.260 4.556 -0.002 0.000 0.142 177 H C -0.227 175.097 175.328 -0.008 0.000 1.197 177 H CA 2.204 58.248 56.048 -0.007 0.000 1.770 177 H CB -0.155 29.604 29.762 -0.006 0.000 2.113 177 H HN 0.676 nan 8.280 nan 0.000 0.894 178 D N -0.978 119.507 120.400 0.141 0.000 2.085 178 D HA 0.507 5.137 4.640 -0.015 0.000 0.147 178 D C -1.106 175.226 176.300 0.053 0.000 1.121 178 D CA 0.615 54.654 54.000 0.066 0.000 0.941 178 D CB 0.198 41.030 40.800 0.053 0.000 2.846 178 D HN 0.566 nan 8.370 nan 0.000 0.517 179 A N 1.507 124.347 122.820 0.033 0.000 3.005 179 A HA 0.977 5.288 4.320 -0.015 0.000 0.282 179 A C 0.417 178.009 177.584 0.013 0.000 1.218 179 A CA -0.017 52.035 52.037 0.025 0.000 0.703 179 A CB -0.272 18.745 19.000 0.029 0.000 1.387 179 A HN 0.837 nan 8.150 nan 0.000 0.592 180 T N -0.720 113.840 114.554 0.010 0.000 2.872 180 T HA 0.285 4.626 4.350 -0.015 0.000 0.292 180 T C 1.127 175.829 174.700 0.003 0.000 1.036 180 T CA 1.201 63.304 62.100 0.006 0.000 1.136 180 T CB -0.374 68.498 68.868 0.006 0.000 1.052 180 T HN 1.166 nan 8.240 nan 0.000 0.512 181 T N 1.666 116.222 114.554 0.002 0.000 2.915 181 T HA -0.075 4.265 4.350 -0.015 0.000 0.269 181 T C 2.385 177.084 174.700 -0.002 0.000 1.071 181 T CA 1.978 64.078 62.100 -0.000 0.000 1.132 181 T CB -0.310 68.558 68.868 0.001 0.000 0.878 181 T HN 0.760 nan 8.240 nan 0.000 0.479 182 S N 1.021 116.721 115.700 0.001 0.000 2.349 182 S HA -0.132 4.329 4.470 -0.015 0.000 0.216 182 S C 2.401 177.000 174.600 -0.002 0.000 1.033 182 S CA 2.296 60.497 58.200 0.001 0.000 1.021 182 S CB -0.897 62.305 63.200 0.003 0.000 0.968 182 S HN 0.779 nan 8.310 nan 0.000 0.426 183 S N 1.752 117.451 115.700 -0.002 0.000 2.419 183 S HA 0.005 4.466 4.470 -0.015 0.000 0.235 183 S C 1.995 176.589 174.600 -0.011 0.000 1.019 183 S CA 1.200 59.398 58.200 -0.005 0.000 0.982 183 S CB -0.902 62.297 63.200 -0.001 0.000 0.789 183 S HN 0.732 nan 8.310 nan 0.000 0.490 184 A N 1.680 124.492 122.820 -0.012 0.000 1.930 184 A HA 0.217 4.527 4.320 -0.015 0.000 0.217 184 A C 2.229 179.796 177.584 -0.029 0.000 1.175 184 A CA 1.121 53.146 52.037 -0.020 0.000 0.627 184 A CB -0.710 18.280 19.000 -0.016 0.000 0.815 184 A HN 0.527 nan 8.150 nan 0.000 0.443 185 L N 0.051 121.261 121.223 -0.022 0.000 2.005 185 L HA -0.163 4.167 4.340 -0.015 0.000 0.207 185 L C 2.838 179.691 176.870 -0.029 0.000 1.072 185 L CA 1.928 56.752 54.840 -0.026 0.000 0.744 185 L CB -0.321 41.732 42.059 -0.009 0.000 0.895 185 L HN 0.612 nan 8.230 nan 0.000 0.433 186 R N -1.615 118.875 120.500 -0.016 0.000 2.280 186 R HA -0.072 4.259 4.340 -0.015 0.000 0.207 186 R C 2.010 178.297 176.300 -0.023 0.000 1.043 186 R CA 1.209 57.301 56.100 -0.013 0.000 1.006 186 R CB -0.323 29.976 30.300 -0.002 0.000 0.885 186 R HN 0.136 nan 8.270 nan 0.000 0.467 187 S N 0.407 116.088 115.700 -0.031 0.000 2.421 187 S HA 0.140 4.601 4.470 -0.015 0.000 0.224 187 S C 2.007 176.572 174.600 -0.057 0.000 1.035 187 S CA 0.523 58.701 58.200 -0.037 0.000 0.953 187 S CB 0.000 63.180 63.200 -0.033 0.000 0.810 187 S HN 0.540 nan 8.310 nan 0.000 0.497 188 A N 1.537 124.312 122.820 -0.075 0.000 1.969 188 A HA 0.065 4.375 4.320 -0.015 0.000 0.218 188 A C 1.978 179.468 177.584 -0.157 0.000 1.169 188 A CA 1.012 52.979 52.037 -0.117 0.000 0.635 188 A CB -0.620 18.301 19.000 -0.131 0.000 0.810 188 A HN 0.486 nan 8.150 nan 0.000 0.445 189 L N -0.332 120.818 121.223 -0.122 0.000 2.017 189 L HA -0.094 4.237 4.340 -0.015 0.000 0.208 189 L C 2.793 179.629 176.870 -0.057 0.000 1.073 189 L CA 2.193 56.972 54.840 -0.102 0.000 0.745 189 L CB -1.322 40.723 42.059 -0.023 0.000 0.894 189 L HN 0.440 nan 8.230 nan 0.000 0.432 190 S N -1.015 114.661 115.700 -0.039 0.000 2.370 190 S HA -0.168 4.293 4.470 -0.015 0.000 0.226 190 S C 2.015 176.597 174.600 -0.029 0.000 1.033 190 S CA 1.137 59.324 58.200 -0.022 0.000 1.011 190 S CB -0.094 63.095 63.200 -0.019 0.000 0.852 190 S HN 0.233 nan 8.310 nan 0.000 0.457 191 L N 1.492 122.683 121.223 -0.052 0.000 1.988 191 L HA 0.105 4.436 4.340 -0.015 0.000 0.207 191 L C 2.230 179.068 176.870 -0.054 0.000 1.071 191 L CA 1.501 56.310 54.840 -0.052 0.000 0.744 191 L CB -0.880 41.140 42.059 -0.066 0.000 0.893 191 L HN 0.327 nan 8.230 nan 0.000 0.433 192 L N -0.749 120.409 121.223 -0.109 0.000 2.450 192 L HA -0.201 4.130 4.340 -0.015 0.000 0.225 192 L C 2.105 178.992 176.870 0.028 0.000 1.145 192 L CA 1.003 55.774 54.840 -0.116 0.000 0.801 192 L CB -0.899 40.906 42.059 -0.424 0.000 0.924 192 L HN 0.455 nan 8.230 nan 0.000 0.447 193 G N -0.739 108.077 108.800 0.027 0.000 2.719 193 G HA2 0.052 4.003 3.960 -0.015 0.000 0.211 193 G HA3 0.052 4.003 3.960 -0.015 0.000 0.211 193 G C 0.892 175.817 174.900 0.041 0.000 1.140 193 G CA 0.509 45.646 45.100 0.062 0.000 0.790 193 G HN 0.343 nan 8.290 nan 0.000 0.529 194 K N 0.000 120.412 120.400 0.021 0.000 2.780 194 K HA 0.000 4.311 4.320 -0.015 0.000 0.191 194 K CA 0.000 56.296 56.287 0.015 0.000 0.838 194 K CB 0.000 32.503 32.500 0.005 0.000 1.064 194 K HN 0.000 nan 8.250 nan 0.000 0.543