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 3h86_1_B DATA FIRST_RESID 2 DATA SEQUENCE KNKVVVVTGV PGVGGTTVTQ KAMDILSEEG LNYKMVNFGS AMFDVANEEG DATA SEQUENCE LASDRDQMRK LDPETQKRIQ KMAGRKIAEM AKESPVAVDT HSTVKTPKGY DATA SEQUENCE LPGLPAWVLT ELNPDIVIVV ETDGDEILMR RLSDESRKRD LETTASIEEH DATA SEQUENCE QFMNRAAAMS YGVLTGATVK IVKNKNGLVD NAVEELMSVL R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.595 176.600 -0.008 0.000 0.988 2 K CA 0.000 56.288 56.287 0.002 0.000 0.838 2 K CB 0.000 32.500 32.500 0.001 0.000 1.064 3 N N 0.744 119.435 118.700 -0.015 0.000 1.243 3 N HA -0.248 4.493 4.740 0.002 0.000 0.121 3 N C -1.247 174.252 175.510 -0.018 0.000 0.850 3 N CA 1.646 54.678 53.050 -0.030 0.000 0.883 3 N CB -0.502 37.948 38.487 -0.060 0.000 1.027 3 N HN 0.495 nan 8.380 nan 0.000 0.616 4 K N 0.881 121.262 120.400 -0.032 0.000 2.265 4 K HA 0.614 4.934 4.320 0.002 0.000 0.267 4 K C -1.268 175.368 176.600 0.059 0.000 0.994 4 K CA -0.560 55.739 56.287 0.021 0.000 0.860 4 K CB 1.021 33.554 32.500 0.054 0.000 1.099 4 K HN 0.265 nan 8.250 nan 0.000 0.448 5 V N 4.921 124.883 119.914 0.079 0.000 2.531 5 V HA 0.423 4.544 4.120 0.002 0.000 0.301 5 V C -0.925 175.227 176.094 0.096 0.000 1.034 5 V CA -0.906 61.452 62.300 0.096 0.000 0.865 5 V CB 1.812 33.668 31.823 0.055 0.000 0.995 5 V HN 0.546 nan 8.190 nan 0.000 0.424 6 V N 5.468 125.454 119.914 0.120 0.000 2.531 6 V HA 0.535 4.656 4.120 0.002 0.000 0.301 6 V C -0.444 175.672 176.094 0.037 0.000 1.034 6 V CA -0.578 61.762 62.300 0.066 0.000 0.865 6 V CB 2.243 34.091 31.823 0.042 0.000 0.995 6 V HN 0.602 nan 8.190 nan 0.000 0.424 7 V N 5.652 125.571 119.914 0.009 0.000 2.417 7 V HA 0.556 4.677 4.120 0.002 0.000 0.291 7 V C -0.398 175.683 176.094 -0.022 0.000 1.024 7 V CA -0.544 61.752 62.300 -0.006 0.000 0.861 7 V CB 2.015 33.819 31.823 -0.032 0.000 0.985 7 V HN 0.599 nan 8.190 nan 0.000 0.436 8 V N 4.539 124.435 119.914 -0.031 0.000 2.407 8 V HA 0.724 4.844 4.120 0.002 0.000 0.291 8 V C 0.149 176.193 176.094 -0.084 0.000 1.018 8 V CA -0.269 61.998 62.300 -0.055 0.000 0.842 8 V CB 1.861 33.649 31.823 -0.058 0.000 0.996 8 V HN 1.047 nan 8.190 nan 0.000 0.426 9 T N 0.850 115.344 114.554 -0.099 0.000 2.864 9 T HA 0.983 5.334 4.350 0.002 0.000 0.289 9 T C -0.201 174.399 174.700 -0.168 0.000 1.082 9 T CA -0.442 61.569 62.100 -0.148 0.000 1.009 9 T CB 2.289 71.113 68.868 -0.073 0.000 1.234 9 T HN 1.741 nan 8.240 nan 0.000 0.526 10 G N 0.116 108.788 108.800 -0.213 0.000 2.322 10 G HA2 0.473 4.434 3.960 0.002 0.000 0.289 10 G HA3 0.473 4.434 3.960 0.002 0.000 0.289 10 G C -0.540 174.281 174.900 -0.131 0.000 1.687 10 G CA -0.326 44.674 45.100 -0.167 0.000 0.944 10 G HN 1.859 nan 8.290 nan 0.000 0.718 11 V N -0.314 119.569 119.914 -0.052 0.000 3.139 11 V HA 0.585 4.706 4.120 0.002 0.000 0.307 11 V C -1.925 174.277 176.094 0.180 0.000 1.095 11 V CA -1.274 61.100 62.300 0.123 0.000 1.160 11 V CB 0.626 32.466 31.823 0.029 0.000 1.003 11 V HN 0.570 nan 8.190 nan 0.000 0.489 12 P HA 0.325 nan 4.420 nan 0.000 0.262 12 P C 0.867 178.239 177.300 0.119 0.000 1.199 12 P CA 1.672 64.906 63.100 0.223 0.000 0.763 12 P CB 0.485 32.300 31.700 0.191 0.000 0.790 13 G N 2.458 111.307 108.800 0.080 0.000 2.391 13 G HA2 -0.279 3.682 3.960 0.002 0.000 0.204 13 G HA3 -0.279 3.682 3.960 0.002 0.000 0.204 13 G C 0.956 175.872 174.900 0.027 0.000 1.012 13 G CA 0.056 45.185 45.100 0.049 0.000 0.651 13 G HN 0.478 nan 8.290 nan 0.000 0.494 14 V N 2.083 122.008 119.914 0.019 0.000 3.330 14 V HA 0.354 4.475 4.120 0.002 0.000 0.273 14 V C 2.048 178.131 176.094 -0.017 0.000 1.179 14 V CA 2.700 64.996 62.300 -0.007 0.000 1.174 14 V CB -0.784 31.024 31.823 -0.025 0.000 0.794 14 V HN 2.266 nan 8.190 nan 0.000 0.527 15 G N -0.604 108.189 108.800 -0.011 0.000 2.221 15 G HA2 -0.248 3.713 3.960 0.002 0.000 0.265 15 G HA3 -0.248 3.713 3.960 0.002 0.000 0.265 15 G C 0.860 175.739 174.900 -0.034 0.000 1.041 15 G CA 0.441 45.531 45.100 -0.017 0.000 0.807 15 G HN 0.903 nan 8.290 nan 0.000 0.502 16 G N -0.642 108.126 108.800 -0.054 0.000 2.422 16 G HA2 -0.009 3.952 3.960 0.002 0.000 0.218 16 G HA3 -0.009 3.952 3.960 0.002 0.000 0.218 16 G C 1.673 176.541 174.900 -0.053 0.000 1.140 16 G CA 2.187 47.244 45.100 -0.071 0.000 0.775 16 G HN 0.637 nan 8.290 nan 0.000 0.545 17 T N 1.388 115.920 114.554 -0.036 0.000 2.643 17 T HA -0.201 4.150 4.350 0.002 0.000 0.264 17 T C 2.797 177.487 174.700 -0.017 0.000 1.045 17 T CA 2.635 64.725 62.100 -0.017 0.000 1.155 17 T CB -1.043 67.827 68.868 0.003 0.000 0.863 17 T HN 0.576 nan 8.240 nan 0.000 0.420 18 T N 2.185 116.730 114.554 -0.014 0.000 2.536 18 T HA -0.215 4.136 4.350 0.002 0.000 0.263 18 T C 2.001 176.687 174.700 -0.023 0.000 1.115 18 T CA 2.170 64.261 62.100 -0.015 0.000 1.180 18 T CB -1.380 67.481 68.868 -0.012 0.000 0.864 18 T HN 0.199 nan 8.240 nan 0.000 0.419 19 V N 2.073 121.969 119.914 -0.030 0.000 2.511 19 V HA -0.225 3.896 4.120 0.002 0.000 0.257 19 V C 2.887 178.955 176.094 -0.044 0.000 1.088 19 V CA 2.380 64.657 62.300 -0.038 0.000 1.098 19 V CB -1.669 30.128 31.823 -0.044 0.000 0.674 19 V HN 0.715 nan 8.190 nan 0.000 0.470 20 T N -1.185 113.344 114.554 -0.042 0.000 2.781 20 T HA -0.129 4.222 4.350 0.002 0.000 0.252 20 T C 1.909 176.588 174.700 -0.036 0.000 1.039 20 T CA 1.140 63.211 62.100 -0.048 0.000 1.147 20 T CB -0.214 68.630 68.868 -0.039 0.000 0.865 20 T HN 0.476 nan 8.240 nan 0.000 0.423 21 Q N 1.096 120.884 119.800 -0.020 0.000 2.062 21 Q HA -0.170 4.171 4.340 0.002 0.000 0.209 21 Q C 2.372 178.363 176.000 -0.014 0.000 0.996 21 Q CA 1.508 57.304 55.803 -0.010 0.000 0.859 21 Q CB -0.203 28.532 28.738 -0.005 0.000 0.920 21 Q HN 0.449 nan 8.270 nan 0.000 0.415 22 K N -0.201 120.188 120.400 -0.018 0.000 2.209 22 K HA -0.120 4.201 4.320 0.002 0.000 0.204 22 K C 1.961 178.548 176.600 -0.022 0.000 1.048 22 K CA 1.031 57.308 56.287 -0.017 0.000 0.940 22 K CB -0.084 32.406 32.500 -0.018 0.000 0.729 22 K HN 0.168 nan 8.250 nan 0.000 0.451 23 A N 1.023 123.822 122.820 -0.035 0.000 1.898 23 A HA -0.022 4.299 4.320 0.002 0.000 0.214 23 A C 2.014 179.574 177.584 -0.041 0.000 1.183 23 A CA 0.948 52.956 52.037 -0.049 0.000 0.622 23 A CB -0.190 18.762 19.000 -0.080 0.000 0.824 23 A HN 0.138 nan 8.150 nan 0.000 0.444 24 M N -0.491 119.089 119.600 -0.034 0.000 2.506 24 M HA -0.045 4.436 4.480 0.002 0.000 0.260 24 M C 0.928 177.237 176.300 0.015 0.000 1.104 24 M CA 0.604 55.903 55.300 -0.003 0.000 1.112 24 M CB -0.196 32.411 32.600 0.012 0.000 1.401 24 M HN 0.310 nan 8.290 nan 0.000 0.473 25 D N 1.195 121.598 120.400 0.004 0.000 2.084 25 D HA -0.123 4.518 4.640 0.002 0.000 0.194 25 D C 1.755 178.060 176.300 0.008 0.000 0.990 25 D CA 1.491 55.495 54.000 0.007 0.000 0.826 25 D CB -0.255 40.546 40.800 0.002 0.000 0.971 25 D HN 0.333 nan 8.370 nan 0.000 0.453 26 I N 0.371 120.942 120.570 0.001 0.000 2.493 26 I HA -0.166 4.005 4.170 0.002 0.000 0.254 26 I C 2.309 178.431 176.117 0.009 0.000 1.160 26 I CA 0.456 61.757 61.300 0.002 0.000 1.445 26 I CB -0.053 37.943 38.000 -0.006 0.000 1.086 26 I HN -0.012 nan 8.210 nan 0.000 0.433 27 L N 0.217 121.449 121.223 0.014 0.000 2.072 27 L HA -0.163 4.178 4.340 0.002 0.000 0.205 27 L C 2.859 179.758 176.870 0.047 0.000 1.079 27 L CA 1.596 56.457 54.840 0.035 0.000 0.752 27 L CB -0.604 41.484 42.059 0.049 0.000 0.906 27 L HN 0.382 nan 8.230 nan 0.000 0.436 28 S N 0.061 115.787 115.700 0.044 0.000 2.420 28 S HA -0.241 4.230 4.470 0.002 0.000 0.237 28 S C 1.465 176.080 174.600 0.026 0.000 1.023 28 S CA 1.563 59.786 58.200 0.038 0.000 0.991 28 S CB -0.397 62.823 63.200 0.033 0.000 0.792 28 S HN 0.550 nan 8.310 nan 0.000 0.488 29 E N 0.330 120.543 120.200 0.021 0.000 2.489 29 E HA 0.148 4.499 4.350 0.002 0.000 0.193 29 E C 1.449 178.058 176.600 0.016 0.000 1.057 29 E CA 0.320 56.729 56.400 0.015 0.000 0.866 29 E CB 0.057 29.763 29.700 0.011 0.000 0.916 29 E HN 0.721 nan 8.360 nan 0.000 0.500 30 E N -0.087 120.126 120.200 0.021 0.000 2.481 30 E HA 0.071 4.421 4.350 0.002 0.000 0.198 30 E C 0.987 177.601 176.600 0.023 0.000 1.027 30 E CA 0.392 56.805 56.400 0.021 0.000 0.900 30 E CB 0.256 29.971 29.700 0.025 0.000 0.993 30 E HN 0.280 nan 8.360 nan 0.000 0.482 31 G N 1.097 109.910 108.800 0.022 0.000 2.189 31 G HA2 -0.312 3.649 3.960 0.002 0.000 0.267 31 G HA3 -0.312 3.649 3.960 0.002 0.000 0.267 31 G C -0.007 174.907 174.900 0.023 0.000 0.975 31 G CA 0.599 45.711 45.100 0.019 0.000 0.644 31 G HN 0.317 nan 8.290 nan 0.000 0.537 32 L N 0.411 121.657 121.223 0.039 0.000 2.317 32 L HA 0.688 5.029 4.340 0.002 0.000 0.281 32 L C -0.773 176.140 176.870 0.071 0.000 1.024 32 L CA -1.009 53.860 54.840 0.049 0.000 0.810 32 L CB 1.397 43.504 42.059 0.079 0.000 1.240 32 L HN 0.088 nan 8.230 nan 0.000 0.427 33 N N 3.110 121.834 118.700 0.041 0.000 2.491 33 N HA 0.324 5.065 4.740 0.002 0.000 0.274 33 N C -0.988 174.539 175.510 0.028 0.000 1.023 33 N CA -0.400 52.685 53.050 0.057 0.000 0.902 33 N CB 1.191 39.693 38.487 0.026 0.000 1.267 33 N HN 0.352 nan 8.380 nan 0.000 0.503 34 Y N 1.391 121.692 120.300 0.002 0.000 2.786 34 Y HA 0.441 4.991 4.550 0.001 0.000 0.466 34 Y C 0.599 176.502 175.900 0.004 0.000 1.433 34 Y CA 0.080 58.182 58.100 0.003 0.000 1.983 34 Y CB 0.545 39.007 38.460 0.003 0.000 1.771 34 Y HN 0.225 nan 8.280 nan 0.000 0.667 35 K N 0.529 121.070 120.400 0.235 0.000 2.707 35 K HA 0.302 4.622 4.320 0.002 0.000 0.283 35 K C -1.954 174.712 176.600 0.111 0.000 1.105 35 K CA -0.093 56.266 56.287 0.120 0.000 1.018 35 K CB 0.170 32.715 32.500 0.074 0.000 1.315 35 K HN 0.398 nan 8.250 nan 0.000 0.495 36 M N 3.025 122.671 119.600 0.076 0.000 2.252 36 M HA 0.219 4.700 4.480 0.002 0.000 0.348 36 M C -0.566 175.765 176.300 0.053 0.000 1.334 36 M CA -0.035 55.298 55.300 0.055 0.000 1.071 36 M CB 0.645 33.267 32.600 0.036 0.000 1.763 36 M HN 0.186 nan 8.290 nan 0.000 0.452 37 V N 3.418 123.368 119.914 0.060 0.000 2.559 37 V HA 0.279 4.400 4.120 0.002 0.000 0.289 37 V C -0.831 175.312 176.094 0.081 0.000 1.036 37 V CA -1.148 61.188 62.300 0.059 0.000 0.887 37 V CB 1.493 33.353 31.823 0.062 0.000 1.022 37 V HN 0.743 nan 8.190 nan 0.000 0.442 38 N N 3.282 122.026 118.700 0.072 0.000 2.402 38 N HA 0.221 4.961 4.740 0.002 0.000 0.252 38 N C 0.634 176.233 175.510 0.150 0.000 1.118 38 N CA -0.363 52.754 53.050 0.112 0.000 0.945 38 N CB 0.843 39.382 38.487 0.086 0.000 1.147 38 N HN 0.715 nan 8.380 nan 0.000 0.495 39 F N 1.928 121.916 119.950 0.064 0.000 2.287 39 F HA -0.099 4.429 4.527 0.001 0.000 0.301 39 F C 1.952 177.803 175.800 0.086 0.000 1.069 39 F CA 1.276 59.318 58.000 0.069 0.000 1.372 39 F CB 0.054 39.095 39.000 0.069 0.000 1.056 39 F HN 0.545 nan 8.300 nan 0.000 0.523 40 G N -1.600 107.374 108.800 0.290 0.000 2.421 40 G HA2 -0.152 3.809 3.960 0.002 0.000 0.217 40 G HA3 -0.152 3.809 3.960 0.002 0.000 0.217 40 G C 1.693 176.682 174.900 0.148 0.000 1.143 40 G CA 0.920 46.156 45.100 0.227 0.000 0.784 40 G HN 0.415 nan 8.290 nan 0.000 0.541 41 S N 0.138 115.892 115.700 0.091 0.000 2.514 41 S HA 0.334 4.805 4.470 0.002 0.000 0.223 41 S C 2.552 177.201 174.600 0.083 0.000 1.046 41 S CA 0.459 58.711 58.200 0.087 0.000 0.914 41 S CB 0.246 63.448 63.200 0.002 0.000 0.807 41 S HN 0.480 nan 8.310 nan 0.000 0.497 42 A N 2.592 125.409 122.820 -0.005 0.000 2.042 42 A HA -0.163 4.158 4.320 0.002 0.000 0.222 42 A C 2.069 179.591 177.584 -0.104 0.000 1.167 42 A CA 1.871 53.858 52.037 -0.084 0.000 0.649 42 A CB -0.782 18.100 19.000 -0.197 0.000 0.809 42 A HN 0.688 nan 8.150 nan 0.000 0.457 43 M N -4.291 115.265 119.600 -0.073 0.000 2.382 43 M HA 0.373 4.854 4.480 0.002 0.000 0.247 43 M C 1.604 177.951 176.300 0.079 0.000 1.104 43 M CA 0.418 55.700 55.300 -0.029 0.000 1.030 43 M CB -0.139 32.446 32.600 -0.024 0.000 1.424 43 M HN 0.104 nan 8.290 nan 0.000 0.486 44 F N 2.797 122.736 119.950 -0.019 0.000 2.259 44 F HA -0.063 4.465 4.527 0.001 0.000 0.298 44 F C 1.468 177.262 175.800 -0.009 0.000 1.088 44 F CA 1.639 59.637 58.000 -0.002 0.000 1.358 44 F CB -0.014 38.989 39.000 0.005 0.000 1.040 44 F HN 0.193 nan 8.300 nan 0.000 0.505 45 D N -0.233 120.236 120.400 0.116 0.000 2.219 45 D HA -0.123 4.518 4.640 0.002 0.000 0.205 45 D C 2.415 178.687 176.300 -0.047 0.000 0.970 45 D CA 1.188 55.209 54.000 0.035 0.000 0.851 45 D CB -0.400 40.424 40.800 0.040 0.000 0.943 45 D HN 0.240 nan 8.370 nan 0.000 0.488 46 V N 1.119 121.000 119.914 -0.055 0.000 2.591 46 V HA -0.084 4.037 4.120 0.002 0.000 0.249 46 V C 2.430 178.455 176.094 -0.114 0.000 1.053 46 V CA 1.180 63.440 62.300 -0.065 0.000 1.068 46 V CB -0.643 31.156 31.823 -0.040 0.000 0.689 46 V HN 0.142 nan 8.190 nan 0.000 0.462 47 A N 1.473 124.172 122.820 -0.201 0.000 1.827 47 A HA -0.264 4.057 4.320 0.002 0.000 0.215 47 A C 2.034 179.453 177.584 -0.275 0.000 1.212 47 A CA 2.509 54.372 52.037 -0.291 0.000 0.624 47 A CB -0.980 17.692 19.000 -0.547 0.000 0.853 47 A HN 0.548 nan 8.150 nan 0.000 0.450 48 N N 0.263 118.741 118.700 -0.371 0.000 2.223 48 N HA -0.102 4.639 4.740 0.002 0.000 0.185 48 N C 1.422 176.857 175.510 -0.126 0.000 1.016 48 N CA 1.333 54.246 53.050 -0.228 0.000 0.863 48 N CB -0.350 38.008 38.487 -0.216 0.000 0.983 48 N HN 0.645 nan 8.380 nan 0.000 0.429 49 E N 0.132 120.266 120.200 -0.109 0.000 2.510 49 E HA -0.130 4.221 4.350 0.002 0.000 0.202 49 E C 0.583 177.147 176.600 -0.060 0.000 1.072 49 E CA 0.659 57.020 56.400 -0.065 0.000 0.883 49 E CB 0.019 29.689 29.700 -0.050 0.000 0.818 49 E HN 0.557 nan 8.360 nan 0.000 0.548 50 E N -1.348 118.807 120.200 -0.076 0.000 2.571 50 E HA 0.106 4.457 4.350 0.002 0.000 0.222 50 E C 0.775 177.338 176.600 -0.062 0.000 0.904 50 E CA 0.276 56.640 56.400 -0.060 0.000 1.157 50 E CB 1.330 30.997 29.700 -0.056 0.000 1.158 50 E HN 0.226 nan 8.360 nan 0.000 0.540 51 G N 2.194 110.944 108.800 -0.083 0.000 2.198 51 G HA2 -0.305 3.656 3.960 0.002 0.000 0.260 51 G HA3 -0.305 3.656 3.960 0.002 0.000 0.260 51 G C 0.770 175.631 174.900 -0.065 0.000 1.025 51 G CA 0.702 45.758 45.100 -0.074 0.000 0.769 51 G HN 0.204 nan 8.290 nan 0.000 0.507 52 L N -1.061 120.116 121.223 -0.076 0.000 2.068 52 L HA 0.462 4.803 4.340 0.002 0.000 0.204 52 L C 1.758 178.599 176.870 -0.047 0.000 1.076 52 L CA 1.583 56.390 54.840 -0.054 0.000 0.753 52 L CB -0.417 41.612 42.059 -0.050 0.000 0.910 52 L HN 0.603 nan 8.230 nan 0.000 0.439 53 A N -1.823 120.956 122.820 -0.068 0.000 2.532 53 A HA 0.564 4.885 4.320 0.002 0.000 0.290 53 A C 0.364 177.902 177.584 -0.077 0.000 1.143 53 A CA -0.083 51.926 52.037 -0.046 0.000 0.728 53 A CB 1.582 20.572 19.000 -0.017 0.000 1.317 53 A HN -0.097 nan 8.150 nan 0.000 0.414 54 S N -0.489 115.197 115.700 -0.023 0.000 2.339 54 S HA 0.092 4.563 4.470 0.002 0.000 0.189 54 S C 0.508 175.175 174.600 0.112 0.000 0.966 54 S CA 0.405 58.606 58.200 0.002 0.000 0.925 54 S CB -0.481 62.745 63.200 0.043 0.000 0.890 54 S HN 0.775 nan 8.310 nan 0.000 0.539 55 D N 1.332 121.833 120.400 0.168 0.000 2.383 55 D HA -0.032 4.608 4.640 0.002 0.000 0.233 55 D C 1.013 177.561 176.300 0.414 0.000 1.233 55 D CA 0.394 54.547 54.000 0.255 0.000 0.881 55 D CB 0.223 41.101 40.800 0.131 0.000 1.212 55 D HN 0.518 nan 8.370 nan 0.000 0.467 56 R N 0.323 121.049 120.500 0.376 0.000 2.340 56 R HA 0.041 4.382 4.340 0.002 0.000 0.215 56 R C -0.251 176.134 176.300 0.142 0.000 1.017 56 R CA 0.486 56.752 56.100 0.277 0.000 1.111 56 R CB 0.089 30.382 30.300 -0.011 0.000 1.049 56 R HN 0.171 nan 8.270 nan 0.000 0.490 57 D N 0.477 120.949 120.400 0.119 0.000 2.716 57 D HA -0.099 4.541 4.640 0.002 0.000 0.273 57 D C 0.548 176.882 176.300 0.057 0.000 1.024 57 D CA 0.315 54.355 54.000 0.067 0.000 0.944 57 D CB 0.100 40.929 40.800 0.048 0.000 1.186 57 D HN 0.168 nan 8.370 nan 0.000 0.485 58 Q N 1.072 120.909 119.800 0.061 0.000 3.047 58 Q HA 0.091 4.432 4.340 0.002 0.000 0.273 58 Q C 0.530 176.558 176.000 0.046 0.000 1.243 58 Q CA 0.126 55.955 55.803 0.042 0.000 0.929 58 Q CB -0.359 28.397 28.738 0.031 0.000 1.721 58 Q HN 0.402 nan 8.270 nan 0.000 0.471 59 M N -1.892 117.741 119.600 0.056 0.000 2.075 59 M HA 0.177 4.657 4.480 0.002 0.000 0.358 59 M C 0.939 177.271 176.300 0.053 0.000 0.855 59 M CA -0.148 55.190 55.300 0.062 0.000 1.148 59 M CB 0.515 33.176 32.600 0.100 0.000 2.163 59 M HN 0.109 nan 8.290 nan 0.000 0.734 60 R N -0.034 120.487 120.500 0.035 0.000 2.365 60 R HA 0.383 4.724 4.340 0.002 0.000 0.223 60 R C 1.294 177.594 176.300 0.000 0.000 0.899 60 R CA 0.092 56.199 56.100 0.012 0.000 1.059 60 R CB 0.076 30.370 30.300 -0.011 0.000 1.086 60 R HN 0.169 nan 8.270 nan 0.000 0.522 61 K N 0.566 120.970 120.400 0.008 0.000 2.358 61 K HA 0.268 4.589 4.320 0.002 0.000 0.200 61 K C 0.185 176.789 176.600 0.007 0.000 1.030 61 K CA -0.209 56.078 56.287 0.001 0.000 1.097 61 K CB 0.448 32.950 32.500 0.003 0.000 0.862 61 K HN 0.048 nan 8.250 nan 0.000 0.534 62 L N 1.447 122.679 121.223 0.014 0.000 2.475 62 L HA 0.152 4.493 4.340 0.002 0.000 0.253 62 L C -0.740 176.137 176.870 0.012 0.000 1.198 62 L CA 0.274 55.122 54.840 0.014 0.000 0.814 62 L CB 0.575 42.646 42.059 0.019 0.000 1.134 62 L HN 0.185 nan 8.230 nan 0.000 0.478 63 D N 3.356 123.762 120.400 0.009 0.000 2.412 63 D HA 0.080 4.721 4.640 0.002 0.000 0.257 63 D C -1.546 174.763 176.300 0.016 0.000 1.217 63 D CA -0.738 53.268 54.000 0.009 0.000 0.897 63 D CB 0.587 41.389 40.800 0.005 0.000 1.132 63 D HN 0.322 nan 8.370 nan 0.000 0.493 64 P HA -0.085 nan 4.420 nan 0.000 0.225 64 P C -0.468 176.854 177.300 0.037 0.000 1.156 64 P CA 0.453 63.571 63.100 0.029 0.000 0.787 64 P CB -0.012 31.703 31.700 0.024 0.000 0.802 65 E N 0.935 121.151 120.200 0.026 0.000 2.493 65 E HA 0.145 4.496 4.350 0.002 0.000 0.255 65 E C 0.742 177.358 176.600 0.027 0.000 0.999 65 E CA 0.899 57.313 56.400 0.023 0.000 0.934 65 E CB -0.992 28.714 29.700 0.010 0.000 0.940 65 E HN 0.161 nan 8.360 nan 0.000 0.473 66 T N -0.840 113.735 114.554 0.035 0.000 7.578 66 T HA -0.436 3.915 4.350 0.002 0.000 0.299 66 T C 1.171 175.906 174.700 0.059 0.000 2.097 66 T CA 1.497 63.620 62.100 0.039 0.000 3.248 66 T CB -1.972 66.906 68.868 0.016 0.000 2.014 66 T HN 0.622 nan 8.240 nan 0.000 1.198 67 Q N 1.181 121.021 119.800 0.066 0.000 2.217 67 Q HA -0.198 4.143 4.340 0.002 0.000 0.209 67 Q C 2.295 178.371 176.000 0.126 0.000 0.988 67 Q CA 2.259 58.112 55.803 0.083 0.000 0.878 67 Q CB -0.221 28.564 28.738 0.079 0.000 0.909 67 Q HN 0.782 nan 8.270 nan 0.000 0.424 68 K N 0.127 120.618 120.400 0.150 0.000 2.148 68 K HA -0.133 4.188 4.320 0.002 0.000 0.204 68 K C 2.030 178.752 176.600 0.203 0.000 1.050 68 K CA 0.647 57.075 56.287 0.236 0.000 0.942 68 K CB -0.206 32.472 32.500 0.296 0.000 0.724 68 K HN 0.165 nan 8.250 nan 0.000 0.446 69 R N 1.605 122.168 120.500 0.105 0.000 2.088 69 R HA -0.170 4.171 4.340 0.002 0.000 0.232 69 R C 2.347 178.696 176.300 0.082 0.000 1.136 69 R CA 1.813 57.949 56.100 0.060 0.000 0.926 69 R CB -0.288 30.025 30.300 0.022 0.000 0.837 69 R HN 0.049 nan 8.270 nan 0.000 0.429 70 I N 1.040 121.655 120.570 0.074 0.000 2.091 70 I HA -0.399 3.772 4.170 0.002 0.000 0.240 70 I C 2.555 178.745 176.117 0.122 0.000 1.046 70 I CA 1.858 63.201 61.300 0.072 0.000 1.306 70 I CB -1.906 36.134 38.000 0.068 0.000 1.018 70 I HN 0.483 nan 8.210 nan 0.000 0.404 71 Q N 0.957 120.880 119.800 0.205 0.000 2.077 71 Q HA -0.281 4.060 4.340 0.002 0.000 0.206 71 Q C 2.413 178.620 176.000 0.345 0.000 0.989 71 Q CA 2.510 58.515 55.803 0.338 0.000 0.853 71 Q CB -0.070 28.865 28.738 0.328 0.000 0.907 71 Q HN 0.512 nan 8.270 nan 0.000 0.418 72 K N -0.282 120.308 120.400 0.316 0.000 2.020 72 K HA -0.192 4.129 4.320 0.002 0.000 0.212 72 K C 2.131 178.848 176.600 0.196 0.000 1.050 72 K CA 1.897 58.377 56.287 0.322 0.000 0.929 72 K CB -0.079 32.545 32.500 0.207 0.000 0.714 72 K HN 0.245 nan 8.250 nan 0.000 0.443 73 M N 0.026 119.691 119.600 0.108 0.000 2.099 73 M HA -0.109 4.372 4.480 0.002 0.000 0.262 73 M C 2.449 178.755 176.300 0.010 0.000 1.067 73 M CA 1.498 56.827 55.300 0.048 0.000 1.124 73 M CB -0.477 32.134 32.600 0.018 0.000 1.353 73 M HN 0.308 nan 8.290 nan 0.000 0.410 74 A N 0.665 123.454 122.820 -0.051 0.000 1.978 74 A HA -0.091 4.230 4.320 0.002 0.000 0.220 74 A C 2.324 179.807 177.584 -0.169 0.000 1.170 74 A CA 2.018 53.927 52.037 -0.214 0.000 0.636 74 A CB -1.399 17.292 19.000 -0.515 0.000 0.810 74 A HN 0.579 nan 8.150 nan 0.000 0.448 75 G N -0.052 108.769 108.800 0.035 0.000 2.448 75 G HA2 -0.136 3.825 3.960 0.002 0.000 0.218 75 G HA3 -0.136 3.825 3.960 0.002 0.000 0.218 75 G C 1.615 176.585 174.900 0.116 0.000 1.135 75 G CA 0.792 46.008 45.100 0.193 0.000 0.784 75 G HN 0.743 nan 8.290 nan 0.000 0.543 76 R N -0.289 120.262 120.500 0.084 0.000 2.290 76 R HA 0.284 4.625 4.340 0.002 0.000 0.197 76 R C 1.714 178.032 176.300 0.030 0.000 0.913 76 R CA 0.009 56.146 56.100 0.061 0.000 1.040 76 R CB -0.043 30.296 30.300 0.065 0.000 0.992 76 R HN 0.001 nan 8.270 nan 0.000 0.500 77 K N 1.496 121.902 120.400 0.009 0.000 2.062 77 K HA 0.044 4.364 4.320 0.002 0.000 0.205 77 K C 1.986 178.582 176.600 -0.007 0.000 1.051 77 K CA 0.929 57.211 56.287 -0.009 0.000 0.941 77 K CB -0.158 32.323 32.500 -0.032 0.000 0.719 77 K HN 0.242 nan 8.250 nan 0.000 0.440 78 I N 1.387 121.954 120.570 -0.006 0.000 2.454 78 I HA -0.241 3.930 4.170 0.002 0.000 0.254 78 I C 2.376 178.509 176.117 0.026 0.000 1.156 78 I CA 0.735 62.043 61.300 0.013 0.000 1.433 78 I CB -0.362 37.660 38.000 0.036 0.000 1.082 78 I HN 0.035 nan 8.210 nan 0.000 0.432 79 A N 0.895 123.733 122.820 0.031 0.000 1.884 79 A HA -0.290 4.031 4.320 0.002 0.000 0.219 79 A C 2.206 179.800 177.584 0.017 0.000 1.197 79 A CA 2.214 54.269 52.037 0.030 0.000 0.637 79 A CB -0.638 18.383 19.000 0.035 0.000 0.827 79 A HN 0.461 nan 8.150 nan 0.000 0.450 80 E N -1.297 118.910 120.200 0.012 0.000 2.216 80 E HA 0.001 4.351 4.350 0.002 0.000 0.192 80 E C 1.846 178.446 176.600 0.000 0.000 0.988 80 E CA 0.596 56.999 56.400 0.005 0.000 0.834 80 E CB -0.168 29.535 29.700 0.004 0.000 0.772 80 E HN 0.642 nan 8.360 nan 0.000 0.479 81 M N -0.022 119.579 119.600 0.002 0.000 2.703 81 M HA -0.169 4.312 4.480 0.002 0.000 0.253 81 M C 1.462 177.759 176.300 -0.005 0.000 1.060 81 M CA 0.870 56.169 55.300 -0.001 0.000 1.059 81 M CB 0.147 32.750 32.600 0.005 0.000 1.399 81 M HN 0.177 nan 8.290 nan 0.000 0.526 82 A N -0.921 121.896 122.820 -0.005 0.000 1.997 82 A HA 0.070 4.391 4.320 0.002 0.000 0.198 82 A C 1.826 179.394 177.584 -0.026 0.000 1.449 82 A CA 0.088 52.116 52.037 -0.015 0.000 0.908 82 A CB -0.054 18.947 19.000 0.002 0.000 0.984 82 A HN 0.341 nan 8.150 nan 0.000 0.487 83 K N 0.411 120.802 120.400 -0.016 0.000 2.059 83 K HA -0.198 4.123 4.320 0.002 0.000 0.212 83 K C 1.816 178.400 176.600 -0.028 0.000 1.050 83 K CA 1.768 58.044 56.287 -0.018 0.000 0.927 83 K CB -0.102 32.392 32.500 -0.010 0.000 0.714 83 K HN 0.358 nan 8.250 nan 0.000 0.447 84 E N 0.397 120.581 120.200 -0.026 0.000 2.077 84 E HA -0.077 4.274 4.350 0.002 0.000 0.193 84 E C 0.671 177.242 176.600 -0.048 0.000 0.989 84 E CA 0.999 57.380 56.400 -0.030 0.000 0.800 84 E CB 0.086 29.773 29.700 -0.022 0.000 0.746 84 E HN 0.338 nan 8.360 nan 0.000 0.452 85 S N -0.541 115.120 115.700 -0.065 0.000 2.550 85 S HA 0.446 4.917 4.470 0.002 0.000 0.270 85 S C -3.006 171.494 174.600 -0.167 0.000 1.145 85 S CA -1.692 56.442 58.200 -0.110 0.000 0.852 85 S CB 2.359 65.504 63.200 -0.091 0.000 1.119 85 S HN -0.256 nan 8.310 nan 0.000 0.465 86 P HA 0.235 nan 4.420 nan 0.000 0.264 86 P C -0.659 176.445 177.300 -0.327 0.000 1.193 86 P CA -0.096 62.708 63.100 -0.493 0.000 0.763 86 P CB 0.401 31.406 31.700 -1.158 0.000 0.810 87 V N 2.727 122.627 119.914 -0.022 0.000 2.850 87 V HA 0.733 4.854 4.120 0.002 0.000 0.315 87 V C 0.270 176.555 176.094 0.319 0.000 1.064 87 V CA -0.666 61.715 62.300 0.135 0.000 0.979 87 V CB 1.775 33.643 31.823 0.074 0.000 1.039 87 V HN 0.689 nan 8.190 nan 0.000 0.452 88 A N 2.952 125.921 122.820 0.249 0.000 2.375 88 A HA 0.779 5.100 4.320 0.002 0.000 0.295 88 A C -1.230 176.411 177.584 0.095 0.000 1.066 88 A CA -0.438 51.687 52.037 0.147 0.000 0.722 88 A CB 1.647 20.684 19.000 0.061 0.000 1.206 88 A HN 0.636 nan 8.150 nan 0.000 0.435 89 V N 2.859 122.820 119.914 0.078 0.000 2.313 89 V HA 0.289 4.410 4.120 0.002 0.000 0.278 89 V C -0.557 175.579 176.094 0.071 0.000 1.017 89 V CA -0.511 61.849 62.300 0.099 0.000 0.823 89 V CB 1.235 33.134 31.823 0.126 0.000 1.010 89 V HN 0.919 nan 8.190 nan 0.000 0.443 90 D N 3.800 124.246 120.400 0.077 0.000 2.316 90 D HA 0.556 5.197 4.640 0.002 0.000 0.245 90 D C 0.022 176.376 176.300 0.090 0.000 1.171 90 D CA 0.543 54.569 54.000 0.043 0.000 0.856 90 D CB 1.452 42.272 40.800 0.032 0.000 1.090 90 D HN 0.641 nan 8.370 nan 0.000 0.476 91 T N 2.487 117.051 114.554 0.016 0.000 2.647 91 T HA 0.301 4.652 4.350 0.002 0.000 0.302 91 T C -1.606 173.026 174.700 -0.113 0.000 1.389 91 T CA -0.568 61.571 62.100 0.064 0.000 1.037 91 T CB 0.491 69.368 68.868 0.015 0.000 1.755 91 T HN 0.455 nan 8.240 nan 0.000 0.467 92 H N 0.437 119.490 119.070 -0.029 0.000 2.690 92 H HA 0.456 5.013 4.556 0.001 0.000 0.368 92 H C 0.793 176.127 175.328 0.011 0.000 1.150 92 H CA -0.557 55.498 56.048 0.011 0.000 1.174 92 H CB 2.214 32.017 29.762 0.067 0.000 1.684 92 H HN 0.539 nan 8.280 nan 0.000 0.538 93 S N 1.686 117.480 115.700 0.158 0.000 2.343 93 S HA -0.081 4.390 4.470 0.002 0.000 0.219 93 S C 0.880 175.603 174.600 0.205 0.000 1.033 93 S CA 1.779 60.090 58.200 0.186 0.000 1.014 93 S CB 0.084 63.323 63.200 0.065 0.000 0.915 93 S HN 0.831 nan 8.310 nan 0.000 0.435 94 T N -0.661 114.033 114.554 0.233 0.000 2.900 94 T HA 0.683 5.034 4.350 0.002 0.000 0.295 94 T C -1.044 173.837 174.700 0.302 0.000 1.044 94 T CA -0.869 61.378 62.100 0.246 0.000 0.995 94 T CB 1.835 70.840 68.868 0.228 0.000 1.072 94 T HN -0.039 nan 8.240 nan 0.000 0.473 95 V N 2.927 122.935 119.914 0.157 0.000 2.347 95 V HA 0.447 4.567 4.120 0.002 0.000 0.280 95 V C 0.676 176.753 176.094 -0.027 0.000 1.021 95 V CA -1.031 61.289 62.300 0.034 0.000 0.847 95 V CB 1.117 32.924 31.823 -0.027 0.000 0.990 95 V HN 1.051 nan 8.190 nan 0.000 0.444 96 K N 4.287 124.592 120.400 -0.159 0.000 2.034 96 K HA 0.089 4.410 4.320 0.002 0.000 0.225 96 K C 0.711 177.196 176.600 -0.192 0.000 1.190 96 K CA -0.060 56.066 56.287 -0.268 0.000 1.152 96 K CB -0.251 32.028 32.500 -0.368 0.000 1.300 96 K HN 0.937 nan 8.250 nan 0.000 0.268 97 T N 0.019 114.483 114.554 -0.150 0.000 2.788 97 T HA 0.287 4.638 4.350 0.002 0.000 0.280 97 T C -1.636 172.985 174.700 -0.133 0.000 0.984 97 T CA -1.655 60.382 62.100 -0.106 0.000 0.972 97 T CB 1.044 69.878 68.868 -0.057 0.000 1.039 97 T HN 0.198 nan 8.240 nan 0.000 0.530 98 P HA 0.087 nan 4.420 nan 0.000 0.222 98 P C 0.826 178.067 177.300 -0.099 0.000 1.153 98 P CA 0.696 63.739 63.100 -0.096 0.000 0.798 98 P CB 0.051 31.715 31.700 -0.061 0.000 0.796 99 K N 0.443 120.796 120.400 -0.079 0.000 2.630 99 K HA 0.300 4.621 4.320 0.002 0.000 0.204 99 K C 1.162 177.705 176.600 -0.095 0.000 1.024 99 K CA 0.557 56.805 56.287 -0.065 0.000 1.157 99 K CB -0.774 31.708 32.500 -0.030 0.000 0.899 99 K HN 0.220 nan 8.250 nan 0.000 0.501 100 G N 0.786 109.477 108.800 -0.182 0.000 2.582 100 G HA2 -0.254 3.707 3.960 0.002 0.000 0.222 100 G HA3 -0.254 3.707 3.960 0.002 0.000 0.222 100 G C -1.170 173.542 174.900 -0.314 0.000 1.311 100 G CA -0.924 43.999 45.100 -0.296 0.000 0.915 100 G HN 0.141 nan 8.290 nan 0.000 0.528 101 Y N -0.675 119.611 120.300 -0.023 0.000 2.309 101 Y HA 0.586 5.137 4.550 0.002 0.000 0.327 101 Y C 0.808 176.707 175.900 -0.001 0.000 1.172 101 Y CA -0.233 57.853 58.100 -0.024 0.000 1.280 101 Y CB 1.463 39.935 38.460 0.021 0.000 1.234 101 Y HN 0.645 nan 8.280 nan 0.000 0.512 102 L N 6.529 127.841 121.223 0.148 0.000 2.333 102 L HA 0.622 4.963 4.340 0.002 0.000 0.280 102 L C -2.871 174.059 176.870 0.101 0.000 1.004 102 L CA -2.807 52.089 54.840 0.093 0.000 0.820 102 L CB 1.586 43.677 42.059 0.053 0.000 1.247 102 L HN 0.294 nan 8.230 nan 0.000 0.416 103 P HA 0.236 nan 4.420 nan 0.000 0.275 103 P C 0.706 178.017 177.300 0.018 0.000 1.276 103 P CA -0.089 63.064 63.100 0.087 0.000 0.782 103 P CB 1.052 32.786 31.700 0.057 0.000 0.851 104 G N 4.164 112.981 108.800 0.029 0.000 2.491 104 G HA2 -0.184 3.777 3.960 0.002 0.000 0.218 104 G HA3 -0.184 3.777 3.960 0.002 0.000 0.218 104 G C 0.392 175.099 174.900 -0.323 0.000 1.180 104 G CA 0.416 45.429 45.100 -0.145 0.000 0.774 104 G HN 0.468 nan 8.290 nan 0.000 0.562 105 L N 2.171 123.165 121.223 -0.381 0.000 2.494 105 L HA 0.302 4.643 4.340 0.002 0.000 0.251 105 L C -2.369 174.187 176.870 -0.522 0.000 1.119 105 L CA -1.869 52.602 54.840 -0.615 0.000 1.026 105 L CB 1.146 42.586 42.059 -1.031 0.000 1.370 105 L HN -0.026 nan 8.230 nan 0.000 0.426 106 P HA -0.043 nan 4.420 nan 0.000 0.269 106 P C 0.946 177.833 177.300 -0.688 0.000 1.211 106 P CA 0.186 62.811 63.100 -0.792 0.000 0.781 106 P CB 0.919 31.567 31.700 -1.753 0.000 0.877 107 A N 2.138 124.688 122.820 -0.451 0.000 1.906 107 A HA -0.249 4.072 4.320 0.002 0.000 0.222 107 A C 1.922 179.472 177.584 -0.056 0.000 1.282 107 A CA 2.970 54.926 52.037 -0.135 0.000 0.675 107 A CB -2.207 16.828 19.000 0.059 0.000 0.838 107 A HN 0.853 nan 8.150 nan 0.000 0.469 108 W N -0.542 120.772 121.300 0.024 0.000 2.322 108 W HA -0.074 4.586 4.660 0.001 0.000 0.326 108 W C 1.711 178.238 176.519 0.014 0.000 1.224 108 W CA 1.310 58.668 57.345 0.021 0.000 1.257 108 W CB -1.545 27.931 29.460 0.027 0.000 1.174 108 W HN 0.041 nan 8.180 nan 0.000 0.460 109 V N 2.077 121.959 119.914 -0.054 0.000 2.370 109 V HA -0.360 3.761 4.120 0.002 0.000 0.252 109 V C 2.445 178.489 176.094 -0.083 0.000 1.068 109 V CA 2.225 64.518 62.300 -0.012 0.000 1.061 109 V CB -1.276 30.492 31.823 -0.091 0.000 0.656 109 V HN 0.367 nan 8.190 nan 0.000 0.455 110 L N -0.088 121.021 121.223 -0.190 0.000 1.994 110 L HA -0.162 4.179 4.340 0.002 0.000 0.208 110 L C 2.505 179.336 176.870 -0.065 0.000 1.071 110 L CA 2.638 57.366 54.840 -0.187 0.000 0.745 110 L CB -0.838 41.085 42.059 -0.227 0.000 0.892 110 L HN 0.336 nan 8.230 nan 0.000 0.431 111 T N -0.582 113.967 114.554 -0.008 0.000 2.821 111 T HA -0.155 4.196 4.350 0.002 0.000 0.267 111 T C 1.418 176.142 174.700 0.040 0.000 1.046 111 T CA 1.479 63.596 62.100 0.028 0.000 1.139 111 T CB -0.339 68.564 68.868 0.059 0.000 0.871 111 T HN 0.465 nan 8.240 nan 0.000 0.454 112 E N 0.078 120.315 120.200 0.063 0.000 2.533 112 E HA 0.079 4.430 4.350 0.002 0.000 0.201 112 E C 1.077 177.709 176.600 0.053 0.000 1.097 112 E CA 0.249 56.693 56.400 0.073 0.000 0.887 112 E CB 0.074 29.845 29.700 0.118 0.000 0.855 112 E HN 0.282 nan 8.360 nan 0.000 0.540 113 L N -0.495 120.746 121.223 0.029 0.000 2.511 113 L HA 0.147 4.488 4.340 0.002 0.000 0.173 113 L C -0.264 176.612 176.870 0.010 0.000 1.160 113 L CA 0.146 55.000 54.840 0.023 0.000 0.964 113 L CB 0.510 42.577 42.059 0.013 0.000 1.892 113 L HN -0.061 nan 8.230 nan 0.000 0.497 114 N N 1.184 119.880 118.700 -0.008 0.000 2.610 114 N HA -0.106 4.635 4.740 0.002 0.000 0.271 114 N C -2.501 173.011 175.510 0.004 0.000 1.146 114 N CA 0.297 53.346 53.050 -0.003 0.000 0.711 114 N CB -0.371 38.122 38.487 0.009 0.000 0.883 114 N HN 0.095 nan 8.380 nan 0.000 0.548 115 P HA 0.220 nan 4.420 nan 0.000 0.274 115 P C 0.097 177.408 177.300 0.018 0.000 1.231 115 P CA -0.150 62.958 63.100 0.013 0.000 0.790 115 P CB 0.456 32.157 31.700 0.002 0.000 0.951 116 D N 0.460 120.877 120.400 0.028 0.000 2.349 116 D HA 0.152 4.793 4.640 0.002 0.000 0.215 116 D C 0.338 176.652 176.300 0.024 0.000 1.016 116 D CA 0.779 54.794 54.000 0.026 0.000 0.870 116 D CB -0.054 40.765 40.800 0.031 0.000 0.917 116 D HN 0.263 nan 8.370 nan 0.000 0.524 117 I N 0.516 121.100 120.570 0.024 0.000 2.680 117 I HA 0.217 4.388 4.170 0.002 0.000 0.291 117 I C -1.204 174.918 176.117 0.009 0.000 1.244 117 I CA -1.032 60.276 61.300 0.014 0.000 1.042 117 I CB 2.769 40.775 38.000 0.009 0.000 1.277 117 I HN -0.343 nan 8.210 nan 0.000 0.423 118 V N 6.525 126.443 119.914 0.007 0.000 2.581 118 V HA 0.575 4.695 4.120 0.002 0.000 0.303 118 V C -0.261 175.827 176.094 -0.011 0.000 1.041 118 V CA -0.537 61.769 62.300 0.009 0.000 0.907 118 V CB 2.306 34.153 31.823 0.040 0.000 0.994 118 V HN 0.446 nan 8.190 nan 0.000 0.442 119 I N 3.393 123.949 120.570 -0.023 0.000 2.499 119 I HA 0.455 4.626 4.170 0.002 0.000 0.288 119 I C -0.892 175.194 176.117 -0.051 0.000 1.048 119 I CA -0.737 60.538 61.300 -0.041 0.000 1.062 119 I CB 2.293 40.262 38.000 -0.051 0.000 1.238 119 I HN 0.281 nan 8.210 nan 0.000 0.426 120 V N 6.991 126.870 119.914 -0.060 0.000 2.328 120 V HA 0.320 4.441 4.120 0.002 0.000 0.278 120 V C -0.009 176.038 176.094 -0.079 0.000 1.021 120 V CA -0.722 61.533 62.300 -0.076 0.000 0.838 120 V CB 1.502 33.274 31.823 -0.085 0.000 0.999 120 V HN 0.387 nan 8.190 nan 0.000 0.447 121 V N 5.133 124.995 119.914 -0.086 0.000 2.406 121 V HA 0.437 4.558 4.120 0.002 0.000 0.272 121 V C 0.128 176.176 176.094 -0.077 0.000 1.043 121 V CA -0.430 61.824 62.300 -0.077 0.000 0.915 121 V CB 0.981 32.758 31.823 -0.076 0.000 0.988 121 V HN 0.907 nan 8.190 nan 0.000 0.466 122 E N 2.406 122.567 120.200 -0.065 0.000 2.266 122 E HA 0.752 5.102 4.350 0.002 0.000 0.268 122 E C -0.564 176.011 176.600 -0.042 0.000 0.879 122 E CA -0.507 55.857 56.400 -0.060 0.000 0.762 122 E CB 2.732 32.393 29.700 -0.066 0.000 1.199 122 E HN 0.686 nan 8.360 nan 0.000 0.422 123 T N 0.529 115.064 114.554 -0.033 0.000 2.711 123 T HA 0.125 4.476 4.350 0.002 0.000 0.302 123 T C -1.530 173.163 174.700 -0.012 0.000 1.373 123 T CA -0.760 61.328 62.100 -0.021 0.000 1.000 123 T CB 1.246 70.104 68.868 -0.017 0.000 1.483 123 T HN 0.296 nan 8.240 nan 0.000 0.499 124 D N 0.529 120.926 120.400 -0.006 0.000 2.400 124 D HA 0.270 4.911 4.640 0.002 0.000 0.238 124 D C 1.490 177.795 176.300 0.008 0.000 1.157 124 D CA 0.858 54.859 54.000 0.001 0.000 0.889 124 D CB 0.996 41.797 40.800 0.002 0.000 1.199 124 D HN 0.711 nan 8.370 nan 0.000 0.436 125 G N 1.484 110.293 108.800 0.015 0.000 2.469 125 G HA2 -0.300 3.661 3.960 0.002 0.000 0.220 125 G HA3 -0.300 3.661 3.960 0.002 0.000 0.220 125 G C 1.223 176.136 174.900 0.022 0.000 1.136 125 G CA 0.603 45.717 45.100 0.024 0.000 0.759 125 G HN 0.423 nan 8.290 nan 0.000 0.562 126 D N 0.402 120.812 120.400 0.016 0.000 2.149 126 D HA -0.043 4.598 4.640 0.002 0.000 0.198 126 D C 2.612 178.919 176.300 0.012 0.000 0.990 126 D CA 1.010 55.018 54.000 0.014 0.000 0.839 126 D CB -0.037 40.770 40.800 0.010 0.000 0.948 126 D HN 0.547 nan 8.370 nan 0.000 0.460 127 E N -0.170 120.036 120.200 0.010 0.000 2.042 127 E HA -0.001 4.350 4.350 0.002 0.000 0.189 127 E C 2.439 179.046 176.600 0.011 0.000 0.974 127 E CA 0.070 56.474 56.400 0.008 0.000 0.806 127 E CB 0.031 29.733 29.700 0.003 0.000 0.769 127 E HN 0.214 nan 8.360 nan 0.000 0.451 128 I N 1.383 121.961 120.570 0.013 0.000 2.121 128 I HA -0.323 3.847 4.170 0.002 0.000 0.243 128 I C 2.490 178.624 176.117 0.028 0.000 1.047 128 I CA 0.920 62.233 61.300 0.022 0.000 1.308 128 I CB -0.263 37.753 38.000 0.027 0.000 1.015 128 I HN 0.141 nan 8.210 nan 0.000 0.410 129 L N -0.324 120.916 121.223 0.028 0.000 2.187 129 L HA -0.218 4.123 4.340 0.002 0.000 0.213 129 L C 2.223 179.106 176.870 0.022 0.000 1.100 129 L CA 1.842 56.699 54.840 0.028 0.000 0.765 129 L CB -0.490 41.585 42.059 0.026 0.000 0.904 129 L HN 0.261 nan 8.230 nan 0.000 0.437 130 M N -2.167 117.444 119.600 0.018 0.000 2.545 130 M HA -0.013 4.468 4.480 0.002 0.000 0.264 130 M C 2.186 178.494 176.300 0.013 0.000 1.155 130 M CA 0.678 55.986 55.300 0.013 0.000 1.162 130 M CB 0.084 32.690 32.600 0.010 0.000 1.330 130 M HN 0.032 nan 8.290 nan 0.000 0.479 131 R N -0.374 120.134 120.500 0.014 0.000 2.152 131 R HA -0.067 4.274 4.340 0.002 0.000 0.232 131 R C 2.022 178.332 176.300 0.018 0.000 1.117 131 R CA 1.133 57.242 56.100 0.014 0.000 0.981 131 R CB -0.168 30.139 30.300 0.013 0.000 0.870 131 R HN 0.367 nan 8.270 nan 0.000 0.451 132 R N 0.021 120.534 120.500 0.022 0.000 2.115 132 R HA -0.077 4.264 4.340 0.002 0.000 0.230 132 R C 1.998 178.310 176.300 0.020 0.000 1.111 132 R CA 0.733 56.848 56.100 0.026 0.000 0.976 132 R CB -0.254 30.065 30.300 0.032 0.000 0.870 132 R HN 0.084 nan 8.270 nan 0.000 0.445 133 L N 0.895 122.128 121.223 0.017 0.000 2.093 133 L HA -0.106 4.235 4.340 0.002 0.000 0.208 133 L C 2.201 179.078 176.870 0.011 0.000 1.085 133 L CA 1.959 56.806 54.840 0.013 0.000 0.755 133 L CB -0.620 41.446 42.059 0.012 0.000 0.904 133 L HN 0.128 nan 8.230 nan 0.000 0.435 134 S N -2.283 113.423 115.700 0.011 0.000 2.522 134 S HA -0.050 4.421 4.470 0.002 0.000 0.227 134 S C 0.948 175.554 174.600 0.009 0.000 0.986 134 S CA -0.025 58.181 58.200 0.009 0.000 0.929 134 S CB -0.495 62.709 63.200 0.007 0.000 0.769 134 S HN 0.381 nan 8.310 nan 0.000 0.529 135 D N 2.749 123.156 120.400 0.012 0.000 2.498 135 D HA 0.093 4.734 4.640 0.002 0.000 0.229 135 D C 1.152 177.459 176.300 0.011 0.000 1.188 135 D CA 0.085 54.092 54.000 0.013 0.000 1.028 135 D CB 0.582 41.393 40.800 0.019 0.000 1.087 135 D HN 0.815 nan 8.370 nan 0.000 0.510 136 E N 0.115 120.320 120.200 0.007 0.000 2.358 136 E HA -0.145 4.206 4.350 0.002 0.000 0.195 136 E C 1.547 178.150 176.600 0.004 0.000 1.010 136 E CA 0.464 56.868 56.400 0.006 0.000 0.856 136 E CB 0.097 29.799 29.700 0.005 0.000 0.795 136 E HN 0.186 nan 8.360 nan 0.000 0.504 137 S N 0.319 116.020 115.700 0.003 0.000 2.440 137 S HA -0.156 4.315 4.470 0.002 0.000 0.238 137 S C 0.862 175.461 174.600 -0.002 0.000 1.010 137 S CA 0.338 58.537 58.200 -0.001 0.000 0.972 137 S CB -0.362 62.837 63.200 -0.002 0.000 0.774 137 S HN 0.231 nan 8.310 nan 0.000 0.501 138 R N 0.104 120.607 120.500 0.004 0.000 2.750 138 R HA 0.450 4.791 4.340 0.002 0.000 0.281 138 R C -0.816 175.490 176.300 0.009 0.000 0.972 138 R CA -0.791 55.313 56.100 0.006 0.000 0.912 138 R CB 1.061 31.369 30.300 0.013 0.000 1.187 138 R HN 0.042 nan 8.270 nan 0.000 0.464 139 K N 2.107 122.512 120.400 0.009 0.000 3.000 139 K HA 0.066 4.387 4.320 0.002 0.000 0.265 139 K C 0.250 176.858 176.600 0.013 0.000 1.260 139 K CA -0.141 56.152 56.287 0.010 0.000 1.209 139 K CB -0.052 32.454 32.500 0.010 0.000 1.484 139 K HN 0.145 nan 8.250 nan 0.000 0.283 140 R N 0.821 121.330 120.500 0.015 0.000 2.863 140 R HA -0.041 4.300 4.340 0.002 0.000 0.273 140 R C 0.557 176.867 176.300 0.017 0.000 1.057 140 R CA 0.580 56.691 56.100 0.019 0.000 1.191 140 R CB 0.401 30.716 30.300 0.025 0.000 1.104 140 R HN 0.207 nan 8.270 nan 0.000 0.519 141 D N 0.492 120.903 120.400 0.019 0.000 2.197 141 D HA 0.037 4.678 4.640 0.002 0.000 0.212 141 D C -0.089 176.221 176.300 0.016 0.000 0.963 141 D CA 0.575 54.584 54.000 0.015 0.000 0.864 141 D CB -0.152 40.656 40.800 0.013 0.000 1.009 141 D HN 0.240 nan 8.370 nan 0.000 0.479 142 L N 1.133 122.369 121.223 0.022 0.000 3.088 142 L HA -0.166 4.175 4.340 0.002 0.000 0.711 142 L C -0.475 176.407 176.870 0.021 0.000 1.162 142 L CA 0.321 55.174 54.840 0.021 0.000 1.304 142 L CB -0.875 41.194 42.059 0.016 0.000 1.913 142 L HN -0.038 nan 8.230 nan 0.000 0.917 143 E N 0.786 121.002 120.200 0.028 0.000 2.267 143 E HA 0.672 5.023 4.350 0.002 0.000 0.258 143 E C 0.541 177.160 176.600 0.032 0.000 1.074 143 E CA -0.066 56.351 56.400 0.029 0.000 0.915 143 E CB 0.968 30.691 29.700 0.040 0.000 1.186 143 E HN 0.606 nan 8.360 nan 0.000 0.439 144 T N -2.210 112.363 114.554 0.032 0.000 2.754 144 T HA 0.123 4.473 4.350 0.002 0.000 0.286 144 T C 0.986 175.711 174.700 0.042 0.000 0.997 144 T CA -0.334 61.785 62.100 0.031 0.000 0.982 144 T CB 0.945 69.828 68.868 0.025 0.000 1.027 144 T HN 0.254 nan 8.240 nan 0.000 0.529 145 T N 0.524 115.100 114.554 0.037 0.000 3.035 145 T HA 0.243 4.594 4.350 0.002 0.000 0.259 145 T C 2.299 177.027 174.700 0.046 0.000 1.078 145 T CA 0.570 62.694 62.100 0.041 0.000 1.132 145 T CB -0.521 68.364 68.868 0.030 0.000 0.900 145 T HN 0.765 nan 8.240 nan 0.000 0.480 146 A N 1.652 124.496 122.820 0.039 0.000 1.969 146 A HA -0.037 4.284 4.320 0.002 0.000 0.218 146 A C 2.501 180.118 177.584 0.055 0.000 1.169 146 A CA 1.862 53.921 52.037 0.037 0.000 0.635 146 A CB -0.605 18.410 19.000 0.024 0.000 0.810 146 A HN 0.532 nan 8.150 nan 0.000 0.445 147 S N -0.445 115.296 115.700 0.068 0.000 2.439 147 S HA 0.003 4.474 4.470 0.002 0.000 0.224 147 S C 1.872 176.566 174.600 0.156 0.000 1.029 147 S CA 0.833 59.095 58.200 0.103 0.000 0.946 147 S CB -0.603 62.644 63.200 0.079 0.000 0.797 147 S HN 0.416 nan 8.310 nan 0.000 0.504 148 I N 2.043 122.691 120.570 0.129 0.000 2.127 148 I HA -0.169 4.002 4.170 0.002 0.000 0.241 148 I C 2.819 179.005 176.117 0.116 0.000 1.075 148 I CA 1.615 63.000 61.300 0.141 0.000 1.334 148 I CB -0.399 37.657 38.000 0.094 0.000 1.040 148 I HN 0.258 nan 8.210 nan 0.000 0.405 149 E N 0.492 120.743 120.200 0.086 0.000 2.118 149 E HA -0.282 4.069 4.350 0.002 0.000 0.195 149 E C 1.897 178.563 176.600 0.111 0.000 0.992 149 E CA 1.280 57.727 56.400 0.078 0.000 0.804 149 E CB -0.379 29.360 29.700 0.065 0.000 0.741 149 E HN 0.582 nan 8.360 nan 0.000 0.458 150 E N 0.223 120.493 120.200 0.117 0.000 2.007 150 E HA -0.238 4.113 4.350 0.002 0.000 0.194 150 E C 2.237 178.914 176.600 0.129 0.000 0.999 150 E CA 1.178 57.647 56.400 0.115 0.000 0.811 150 E CB -0.309 29.472 29.700 0.136 0.000 0.762 150 E HN 0.474 nan 8.360 nan 0.000 0.450 151 H N 0.141 119.243 119.070 0.054 0.000 2.353 151 H HA -0.165 4.392 4.556 0.001 0.000 0.298 151 H C 2.101 177.360 175.328 -0.116 0.000 1.103 151 H CA 1.841 57.822 56.048 -0.112 0.000 1.293 151 H CB 0.153 30.022 29.762 0.179 0.000 1.372 151 H HN 0.320 nan 8.280 nan 0.000 0.501 152 Q N -0.575 119.153 119.800 -0.121 0.000 2.291 152 Q HA -0.144 4.197 4.340 0.002 0.000 0.205 152 Q C 2.052 177.991 176.000 -0.102 0.000 0.970 152 Q CA 0.966 56.662 55.803 -0.178 0.000 0.876 152 Q CB -0.105 28.570 28.738 -0.105 0.000 0.935 152 Q HN 0.440 nan 8.270 nan 0.000 0.455 153 F N 1.274 121.132 119.950 -0.153 0.000 2.051 153 F HA -0.218 4.310 4.527 0.002 0.000 0.296 153 F C 2.101 177.795 175.800 -0.177 0.000 1.122 153 F CA 1.347 59.266 58.000 -0.135 0.000 1.201 153 F CB -0.082 38.862 39.000 -0.094 0.000 0.978 153 F HN -0.005 nan 8.300 nan 0.000 0.472 154 M N 0.300 119.985 119.600 0.141 0.000 2.213 154 M HA -0.193 4.288 4.480 0.002 0.000 0.263 154 M C 1.757 177.958 176.300 -0.166 0.000 1.062 154 M CA 1.200 56.475 55.300 -0.043 0.000 1.105 154 M CB -1.633 30.735 32.600 -0.387 0.000 1.385 154 M HN 0.207 nan 8.290 nan 0.000 0.417 155 N N 0.819 119.401 118.700 -0.197 0.000 2.043 155 N HA -0.130 4.611 4.740 0.002 0.000 0.193 155 N C 1.705 177.085 175.510 -0.217 0.000 1.037 155 N CA 1.341 54.276 53.050 -0.191 0.000 0.851 155 N CB -0.406 37.943 38.487 -0.230 0.000 1.027 155 N HN 0.351 nan 8.380 nan 0.000 0.422 156 R N 0.224 120.576 120.500 -0.246 0.000 2.159 156 R HA -0.022 4.319 4.340 0.002 0.000 0.237 156 R C 1.969 178.105 176.300 -0.274 0.000 1.131 156 R CA 1.178 57.121 56.100 -0.261 0.000 0.982 156 R CB -0.241 29.869 30.300 -0.317 0.000 0.868 156 R HN 0.239 nan 8.270 nan 0.000 0.453 157 A N 1.094 123.746 122.820 -0.279 0.000 1.874 157 A HA 0.032 4.353 4.320 0.002 0.000 0.214 157 A C 2.332 179.742 177.584 -0.290 0.000 1.189 157 A CA 1.138 53.030 52.037 -0.241 0.000 0.615 157 A CB -0.610 18.299 19.000 -0.153 0.000 0.830 157 A HN 0.339 nan 8.150 nan 0.000 0.443 158 A N 0.328 122.937 122.820 -0.352 0.000 1.848 158 A HA -0.013 4.308 4.320 0.002 0.000 0.217 158 A C 2.572 179.573 177.584 -0.972 0.000 1.220 158 A CA 3.146 54.786 52.037 -0.662 0.000 0.645 158 A CB -1.547 17.115 19.000 -0.564 0.000 0.842 158 A HN 1.422 nan 8.150 nan 0.000 0.451 159 A N -1.641 120.789 122.820 -0.651 0.000 1.957 159 A HA -0.352 3.969 4.320 0.002 0.000 0.224 159 A C 2.235 179.684 177.584 -0.225 0.000 1.287 159 A CA 3.162 55.016 52.037 -0.305 0.000 0.682 159 A CB -0.588 18.316 19.000 -0.160 0.000 0.833 159 A HN 0.706 nan 8.150 nan 0.000 0.482 160 M N -0.642 118.817 119.600 -0.235 0.000 2.334 160 M HA 0.024 4.505 4.480 0.002 0.000 0.266 160 M C 2.118 178.339 176.300 -0.132 0.000 1.082 160 M CA 1.764 56.975 55.300 -0.148 0.000 1.141 160 M CB -0.178 32.340 32.600 -0.138 0.000 1.380 160 M HN 0.348 nan 8.290 nan 0.000 0.440 161 S N -0.395 115.179 115.700 -0.209 0.000 2.383 161 S HA -0.127 4.344 4.470 0.002 0.000 0.227 161 S C 1.603 176.180 174.600 -0.039 0.000 1.026 161 S CA 1.094 59.211 58.200 -0.138 0.000 0.981 161 S CB -0.630 62.467 63.200 -0.172 0.000 0.818 161 S HN 0.463 nan 8.310 nan 0.000 0.472 162 Y N 2.171 122.436 120.300 -0.058 0.000 2.053 162 Y HA -0.132 4.419 4.550 0.001 0.000 0.277 162 Y C 2.855 178.729 175.900 -0.043 0.000 1.159 162 Y CA 0.360 58.426 58.100 -0.057 0.000 1.125 162 Y CB -1.690 36.729 38.460 -0.067 0.000 0.969 162 Y HN 0.291 nan 8.280 nan 0.000 0.492 163 G N 0.264 109.123 108.800 0.098 0.000 2.599 163 G HA2 -0.295 3.666 3.960 0.002 0.000 0.219 163 G HA3 -0.295 3.666 3.960 0.002 0.000 0.219 163 G C 1.850 176.768 174.900 0.030 0.000 1.193 163 G CA 2.470 47.596 45.100 0.044 0.000 0.778 163 G HN 0.327 nan 8.290 nan 0.000 0.589 164 V N 0.859 120.782 119.914 0.016 0.000 2.295 164 V HA -0.129 3.991 4.120 0.002 0.000 0.246 164 V C 2.894 179.002 176.094 0.024 0.000 1.049 164 V CA 1.640 63.947 62.300 0.011 0.000 1.024 164 V CB -0.554 31.268 31.823 -0.001 0.000 0.648 164 V HN 0.342 nan 8.190 nan 0.000 0.447 165 L N 0.573 121.819 121.223 0.039 0.000 2.201 165 L HA -0.088 4.253 4.340 0.002 0.000 0.212 165 L C 1.926 178.818 176.870 0.037 0.000 1.105 165 L CA 1.869 56.735 54.840 0.042 0.000 0.775 165 L CB -0.478 41.618 42.059 0.061 0.000 0.913 165 L HN 0.612 nan 8.230 nan 0.000 0.440 166 T N -4.978 109.600 114.554 0.039 0.000 3.288 166 T HA 0.344 4.695 4.350 0.002 0.000 0.293 166 T C 1.244 175.957 174.700 0.022 0.000 1.008 166 T CA 0.175 62.292 62.100 0.027 0.000 0.929 166 T CB 0.775 69.654 68.868 0.018 0.000 1.152 166 T HN 0.320 nan 8.240 nan 0.000 0.517 167 G N 1.648 110.460 108.800 0.020 0.000 2.216 167 G HA2 -0.199 3.762 3.960 0.002 0.000 0.269 167 G HA3 -0.199 3.762 3.960 0.002 0.000 0.269 167 G C 0.539 175.447 174.900 0.014 0.000 0.981 167 G CA 0.169 45.277 45.100 0.015 0.000 0.658 167 G HN 1.309 nan 8.290 nan 0.000 0.539 168 A N 0.277 123.108 122.820 0.019 0.000 2.445 168 A HA 0.620 4.940 4.320 0.002 0.000 0.242 168 A C 1.005 178.596 177.584 0.012 0.000 1.075 168 A CA 1.041 53.089 52.037 0.018 0.000 0.777 168 A CB 0.206 19.221 19.000 0.024 0.000 1.013 168 A HN 1.650 nan 8.150 nan 0.000 0.493 169 T N -0.159 114.399 114.554 0.007 0.000 2.817 169 T HA 0.491 4.842 4.350 0.002 0.000 0.293 169 T C -0.203 174.494 174.700 -0.005 0.000 0.964 169 T CA -0.674 61.425 62.100 -0.002 0.000 1.085 169 T CB 0.731 69.596 68.868 -0.005 0.000 0.921 169 T HN 0.521 nan 8.240 nan 0.000 0.502 170 V N 3.529 123.434 119.914 -0.015 0.000 2.385 170 V HA 0.452 4.573 4.120 0.002 0.000 0.269 170 V C 0.321 176.395 176.094 -0.034 0.000 1.043 170 V CA -0.771 61.514 62.300 -0.024 0.000 0.906 170 V CB 0.590 32.390 31.823 -0.038 0.000 0.995 170 V HN 0.849 nan 8.190 nan 0.000 0.467 171 K N 5.250 125.629 120.400 -0.034 0.000 2.235 171 K HA 0.581 4.902 4.320 0.002 0.000 0.266 171 K C -0.883 175.687 176.600 -0.050 0.000 0.980 171 K CA -0.519 55.744 56.287 -0.040 0.000 0.849 171 K CB 1.052 33.531 32.500 -0.036 0.000 1.098 171 K HN 0.598 nan 8.250 nan 0.000 0.445 172 I N 4.733 125.270 120.570 -0.055 0.000 2.291 172 I HA 0.219 4.390 4.170 0.002 0.000 0.290 172 I C -0.607 175.478 176.117 -0.054 0.000 1.050 172 I CA -0.905 60.358 61.300 -0.062 0.000 1.245 172 I CB 1.362 39.320 38.000 -0.069 0.000 1.405 172 I HN 0.138 nan 8.210 nan 0.000 0.478 173 V N 7.353 127.235 119.914 -0.054 0.000 2.333 173 V HA 0.262 4.383 4.120 0.002 0.000 0.274 173 V C 0.281 176.346 176.094 -0.047 0.000 1.028 173 V CA -0.900 61.370 62.300 -0.049 0.000 0.851 173 V CB 1.078 32.871 31.823 -0.050 0.000 1.000 173 V HN 0.506 nan 8.190 nan 0.000 0.456 174 K N 4.237 124.612 120.400 -0.041 0.000 2.322 174 K HA 0.219 4.539 4.320 0.002 0.000 0.283 174 K C 0.038 176.619 176.600 -0.033 0.000 1.042 174 K CA 0.166 56.431 56.287 -0.037 0.000 0.958 174 K CB 0.586 33.067 32.500 -0.032 0.000 0.984 174 K HN 0.711 nan 8.250 nan 0.000 0.473 175 N N 3.348 122.029 118.700 -0.031 0.000 2.762 175 N HA 0.051 4.792 4.740 0.002 0.000 0.252 175 N C -0.830 174.667 175.510 -0.021 0.000 1.269 175 N CA -0.434 52.600 53.050 -0.027 0.000 0.799 175 N CB 0.471 38.939 38.487 -0.031 0.000 1.173 175 N HN 0.172 nan 8.380 nan 0.000 0.516 176 K N 1.230 121.619 120.400 -0.018 0.000 2.120 176 K HA 0.202 4.522 4.320 0.002 0.000 0.245 176 K C -0.020 176.574 176.600 -0.011 0.000 1.024 176 K CA -0.503 55.776 56.287 -0.013 0.000 0.906 176 K CB 0.291 32.783 32.500 -0.012 0.000 1.051 176 K HN 0.435 nan 8.250 nan 0.000 0.491 177 N N 0.487 119.182 118.700 -0.008 0.000 2.447 177 N HA 0.103 4.844 4.740 0.002 0.000 0.263 177 N C 1.101 176.607 175.510 -0.006 0.000 1.226 177 N CA 1.384 54.430 53.050 -0.006 0.000 0.906 177 N CB 0.198 38.684 38.487 -0.003 0.000 1.060 177 N HN 0.757 nan 8.380 nan 0.000 0.468 178 G N 1.391 110.187 108.800 -0.006 0.000 2.199 178 G HA2 -0.263 3.698 3.960 0.002 0.000 0.254 178 G HA3 -0.263 3.698 3.960 0.002 0.000 0.254 178 G C 0.336 175.231 174.900 -0.008 0.000 0.982 178 G CA 0.050 45.146 45.100 -0.006 0.000 0.632 178 G HN 0.501 nan 8.290 nan 0.000 0.529 179 L N 1.670 122.887 121.223 -0.010 0.000 3.141 179 L HA 0.288 4.629 4.340 0.002 0.000 0.267 179 L C 2.282 179.143 176.870 -0.015 0.000 1.281 179 L CA -0.203 54.630 54.840 -0.012 0.000 1.037 179 L CB 0.820 42.872 42.059 -0.013 0.000 1.407 179 L HN 0.079 nan 8.230 nan 0.000 0.566 180 V N -1.422 118.483 119.914 -0.014 0.000 2.311 180 V HA -0.370 3.751 4.120 0.002 0.000 0.256 180 V C 1.865 177.948 176.094 -0.019 0.000 1.077 180 V CA 2.185 64.475 62.300 -0.017 0.000 1.067 180 V CB -0.478 31.337 31.823 -0.014 0.000 0.659 180 V HN 0.520 nan 8.190 nan 0.000 0.451 181 D N 0.016 120.406 120.400 -0.017 0.000 2.183 181 D HA -0.073 4.568 4.640 0.002 0.000 0.203 181 D C 2.042 178.331 176.300 -0.020 0.000 0.969 181 D CA 1.055 55.045 54.000 -0.017 0.000 0.842 181 D CB -0.431 40.360 40.800 -0.014 0.000 0.957 181 D HN 0.527 nan 8.370 nan 0.000 0.484 182 N N 0.645 119.334 118.700 -0.019 0.000 2.166 182 N HA -0.085 4.656 4.740 0.002 0.000 0.186 182 N C 1.608 177.102 175.510 -0.026 0.000 1.019 182 N CA 1.296 54.334 53.050 -0.021 0.000 0.856 182 N CB -0.302 38.173 38.487 -0.019 0.000 0.993 182 N HN 0.123 nan 8.380 nan 0.000 0.426 183 A N 0.310 123.113 122.820 -0.028 0.000 1.930 183 A HA 0.019 4.340 4.320 0.002 0.000 0.215 183 A C 2.349 179.910 177.584 -0.039 0.000 1.176 183 A CA 0.729 52.745 52.037 -0.034 0.000 0.632 183 A CB -0.683 18.297 19.000 -0.035 0.000 0.819 183 A HN 0.077 nan 8.150 nan 0.000 0.445 184 V N 0.370 120.262 119.914 -0.036 0.000 2.231 184 V HA -0.294 3.827 4.120 0.002 0.000 0.248 184 V C 2.655 178.725 176.094 -0.040 0.000 1.054 184 V CA 2.574 64.851 62.300 -0.039 0.000 1.015 184 V CB -0.696 31.108 31.823 -0.031 0.000 0.638 184 V HN 0.724 nan 8.190 nan 0.000 0.444 185 E N 0.046 120.226 120.200 -0.032 0.000 2.209 185 E HA -0.246 4.105 4.350 0.002 0.000 0.196 185 E C 2.114 178.694 176.600 -0.033 0.000 0.993 185 E CA 1.788 58.171 56.400 -0.029 0.000 0.819 185 E CB -0.190 29.497 29.700 -0.023 0.000 0.745 185 E HN 0.678 nan 8.360 nan 0.000 0.477 186 E N -0.456 119.722 120.200 -0.036 0.000 2.051 186 E HA -0.069 4.282 4.350 0.002 0.000 0.189 186 E C 2.110 178.681 176.600 -0.048 0.000 0.979 186 E CA 0.572 56.949 56.400 -0.038 0.000 0.803 186 E CB -0.150 29.528 29.700 -0.037 0.000 0.761 186 E HN 0.293 nan 8.360 nan 0.000 0.451 187 L N 0.528 121.717 121.223 -0.057 0.000 1.963 187 L HA -0.308 4.033 4.340 0.002 0.000 0.220 187 L C 2.581 179.398 176.870 -0.087 0.000 1.076 187 L CA 1.622 56.417 54.840 -0.076 0.000 0.772 187 L CB -0.266 41.742 42.059 -0.085 0.000 0.892 187 L HN 0.344 nan 8.230 nan 0.000 0.435 188 M N -0.432 119.119 119.600 -0.082 0.000 2.088 188 M HA -0.293 4.188 4.480 0.002 0.000 0.256 188 M C 2.383 178.650 176.300 -0.056 0.000 1.071 188 M CA 2.666 57.919 55.300 -0.079 0.000 1.097 188 M CB -0.304 32.263 32.600 -0.055 0.000 1.315 188 M HN 0.517 nan 8.290 nan 0.000 0.406 189 S N -1.253 114.423 115.700 -0.039 0.000 2.507 189 S HA -0.057 4.414 4.470 0.002 0.000 0.235 189 S C 1.578 176.165 174.600 -0.023 0.000 0.988 189 S CA 0.944 59.130 58.200 -0.024 0.000 0.944 189 S CB -0.425 62.763 63.200 -0.020 0.000 0.762 189 S HN 0.380 nan 8.310 nan 0.000 0.526 190 V N 0.519 120.412 119.914 -0.035 0.000 3.354 190 V HA 0.287 4.408 4.120 0.002 0.000 0.258 190 V C 1.858 177.936 176.094 -0.026 0.000 1.159 190 V CA 0.672 62.954 62.300 -0.030 0.000 1.125 190 V CB -0.204 31.597 31.823 -0.037 0.000 0.774 190 V HN 0.531 nan 8.190 nan 0.000 0.464 191 L N -0.527 120.665 121.223 -0.052 0.000 2.127 191 L HA 0.117 4.458 4.340 0.002 0.000 0.203 191 L C 1.833 178.738 176.870 0.060 0.000 1.080 191 L CA 0.600 55.407 54.840 -0.055 0.000 0.768 191 L CB -0.370 41.535 42.059 -0.256 0.000 0.924 191 L HN 0.181 nan 8.230 nan 0.000 0.444 192 R N 0.000 120.523 120.500 0.038 0.000 2.786 192 R HA 0.000 4.341 4.340 0.002 0.000 0.208 192 R CA 0.000 56.130 56.100 0.051 0.000 0.921 192 R CB 0.000 30.315 30.300 0.025 0.000 0.687 192 R HN 0.000 nan 8.270 nan 0.000 0.535