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 3ohj_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKGILGVKVG MTRIFRDDRA VPVTVILAGP CPVVQRRTPE KDGYTAVQLG DATA SEQUENCE FLPQNPKRVN RPLKGHFAKA GVEPVRILRE IRDFNPEGDT VTVEIFKPGE DATA SEQUENCE RVDVTGTSKG RGFAGVMKRW NFAGGPDSHG AHKIHRHPGS IGNRKTPGRV DATA SEQUENCE YKGKKMAGHY GAERVTVMNL EVVDVIPEEN LLLVKGAVPG PNGGLVIVRE DATA SEQUENCE TKKAA 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 0.000 176.101 176.300 -0.332 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 1 M CB 0.000 32.651 32.600 0.085 0.000 1.302 2 K N 1.108 121.040 120.400 -0.780 0.000 5.105 2 K HA -0.073 4.247 4.320 -0.000 0.000 0.434 2 K C 0.833 176.929 176.600 -0.841 0.000 0.960 2 K CA 0.985 56.603 56.287 -1.115 0.000 1.082 2 K CB -1.024 31.107 32.500 -0.614 0.000 1.944 2 K HN 0.558 nan 8.250 nan 0.000 0.317 3 G N 1.455 109.577 108.800 -1.129 0.000 2.543 3 G HA2 0.752 4.712 3.960 -0.000 0.000 0.267 3 G HA3 0.752 4.712 3.960 -0.000 0.000 0.267 3 G C -0.406 174.467 174.900 -0.045 0.000 1.406 3 G CA -0.210 44.733 45.100 -0.262 0.000 1.048 3 G HN 0.640 nan 8.290 nan 0.000 0.548 4 I N -1.569 119.053 120.570 0.087 0.000 2.373 4 I HA 0.031 4.201 4.170 -0.000 0.000 0.313 4 I C -0.816 175.354 176.117 0.088 0.000 2.314 4 I CA -0.422 60.962 61.300 0.141 0.000 1.135 4 I CB -0.337 37.792 38.000 0.216 0.000 1.990 4 I HN 0.471 nan 8.210 nan 0.000 0.589 5 L N 6.467 127.737 121.223 0.078 0.000 2.456 5 L HA 0.982 5.322 4.340 -0.000 0.000 0.257 5 L C 0.937 177.614 176.870 -0.322 0.000 1.162 5 L CA 0.054 54.813 54.840 -0.135 0.000 0.808 5 L CB 1.112 43.079 42.059 -0.154 0.000 1.136 5 L HN 0.869 nan 8.230 nan 0.000 0.466 6 G N -0.154 108.256 108.800 -0.650 0.000 2.368 6 G HA2 0.390 4.350 3.960 -0.000 0.000 0.293 6 G HA3 0.390 4.350 3.960 -0.000 0.000 0.293 6 G C -2.022 172.616 174.900 -0.436 0.000 1.467 6 G CA -0.459 44.283 45.100 -0.597 0.000 0.804 6 G HN 0.478 nan 8.290 nan 0.000 0.535 7 V N 0.032 119.828 119.914 -0.197 0.000 2.435 7 V HA 0.772 4.892 4.120 -0.000 0.000 0.290 7 V C 0.457 176.522 176.094 -0.047 0.000 1.030 7 V CA -0.856 61.386 62.300 -0.096 0.000 0.881 7 V CB 1.298 33.118 31.823 -0.005 0.000 0.983 7 V HN 0.957 nan 8.190 nan 0.000 0.445 8 K N 4.707 125.073 120.400 -0.057 0.000 2.436 8 K HA 0.197 4.517 4.320 -0.000 0.000 0.282 8 K C 0.625 177.211 176.600 -0.024 0.000 1.044 8 K CA 0.574 56.835 56.287 -0.043 0.000 1.028 8 K CB 1.400 33.870 32.500 -0.050 0.000 0.919 8 K HN 0.877 nan 8.250 nan 0.000 0.474 9 V N 2.164 122.068 119.914 -0.016 0.000 2.795 9 V HA 0.418 4.538 4.120 -0.000 0.000 0.243 9 V C 0.618 176.705 176.094 -0.013 0.000 1.069 9 V CA 1.456 63.752 62.300 -0.007 0.000 1.089 9 V CB -0.313 31.513 31.823 0.005 0.000 0.756 9 V HN 1.009 nan 8.190 nan 0.000 0.471 10 G N 0.396 109.184 108.800 -0.020 0.000 2.337 10 G HA2 0.388 4.348 3.960 -0.000 0.000 0.298 10 G HA3 0.388 4.348 3.960 -0.000 0.000 0.298 10 G C -1.096 173.788 174.900 -0.027 0.000 1.335 10 G CA -0.442 44.645 45.100 -0.022 0.000 0.875 10 G HN 0.907 nan 8.290 nan 0.000 0.579 11 M N -0.791 118.792 119.600 -0.029 0.000 2.716 11 M HA 0.952 5.432 4.480 -0.000 0.000 0.307 11 M C 0.016 176.296 176.300 -0.034 0.000 1.223 11 M CA -0.705 54.574 55.300 -0.035 0.000 0.871 11 M CB 2.188 34.763 32.600 -0.042 0.000 1.739 11 M HN 1.029 nan 8.290 nan 0.000 0.475 12 T N -1.376 113.151 114.554 -0.044 0.000 2.630 12 T HA 0.668 5.018 4.350 -0.000 0.000 0.300 12 T C -1.151 173.501 174.700 -0.080 0.000 1.261 12 T CA -1.293 60.777 62.100 -0.049 0.000 1.060 12 T CB 1.442 70.288 68.868 -0.038 0.000 1.670 12 T HN 1.014 nan 8.240 nan 0.000 0.473 13 R N -0.030 120.403 120.500 -0.112 0.000 2.837 13 R HA 0.914 5.254 4.340 -0.000 0.000 0.271 13 R C -0.738 175.416 176.300 -0.244 0.000 0.993 13 R CA -1.152 54.830 56.100 -0.197 0.000 0.931 13 R CB 1.604 31.746 30.300 -0.264 0.000 1.206 13 R HN 0.909 nan 8.270 nan 0.000 0.474 14 I N -2.699 117.679 120.570 -0.321 0.000 3.457 14 I HA 0.680 4.850 4.170 -0.000 0.000 0.307 14 I C -1.356 174.441 176.117 -0.533 0.000 1.138 14 I CA -1.500 59.638 61.300 -0.270 0.000 0.974 14 I CB 1.942 39.898 38.000 -0.073 0.000 1.324 14 I HN 0.449 nan 8.210 nan 0.000 0.485 15 F N 0.526 120.474 119.950 -0.003 0.000 2.520 15 F HA 0.662 5.189 4.527 -0.000 0.000 0.322 15 F C -0.077 175.721 175.800 -0.002 0.000 1.103 15 F CA -0.514 57.485 58.000 -0.003 0.000 0.926 15 F CB 1.958 40.957 39.000 -0.002 0.000 1.154 15 F HN 0.229 nan 8.300 nan 0.000 0.453 16 R N 1.972 122.564 120.500 0.154 0.000 2.476 16 R HA 0.248 4.588 4.340 -0.000 0.000 0.305 16 R C -0.373 175.976 176.300 0.082 0.000 0.965 16 R CA -0.498 55.656 56.100 0.090 0.000 0.867 16 R CB 1.647 31.971 30.300 0.041 0.000 1.176 16 R HN 0.866 nan 8.270 nan 0.000 0.447 17 D N 1.281 121.721 120.400 0.066 0.000 4.578 17 D HA -0.279 4.361 4.640 -0.000 0.000 0.244 17 D C -0.310 176.027 176.300 0.062 0.000 0.702 17 D CA 2.308 56.338 54.000 0.050 0.000 1.778 17 D CB -0.351 40.471 40.800 0.037 0.000 1.050 17 D HN 0.642 nan 8.370 nan 0.000 0.397 18 D N -0.680 119.767 120.400 0.078 0.000 3.404 18 D HA 0.225 4.865 4.640 -0.000 0.000 0.329 18 D C -0.710 175.669 176.300 0.132 0.000 1.421 18 D CA -0.148 53.910 54.000 0.096 0.000 0.742 18 D CB 0.242 41.072 40.800 0.049 0.000 1.290 18 D HN 0.559 nan 8.370 nan 0.000 0.600 19 R N -1.244 119.354 120.500 0.165 0.000 2.799 19 R HA 0.903 5.243 4.340 -0.000 0.000 0.270 19 R C -1.082 175.268 176.300 0.084 0.000 1.010 19 R CA -1.096 55.080 56.100 0.128 0.000 0.916 19 R CB 1.376 31.706 30.300 0.051 0.000 1.228 19 R HN -0.081 nan 8.270 nan 0.000 0.469 20 A N 1.240 124.029 122.820 -0.051 0.000 2.292 20 A HA 0.540 4.860 4.320 -0.000 0.000 0.319 20 A C -0.245 177.203 177.584 -0.228 0.000 1.206 20 A CA -0.677 51.154 52.037 -0.344 0.000 0.835 20 A CB 1.273 20.072 19.000 -0.334 0.000 1.164 20 A HN 0.772 nan 8.150 nan 0.000 0.505 21 V N 1.304 121.062 119.914 -0.261 0.000 2.378 21 V HA 0.654 4.773 4.120 -0.000 0.000 0.288 21 V C -2.821 173.180 176.094 -0.155 0.000 1.016 21 V CA -2.567 59.639 62.300 -0.158 0.000 0.840 21 V CB 1.544 33.303 31.823 -0.107 0.000 0.994 21 V HN 0.682 nan 8.190 nan 0.000 0.431 22 P HA 0.150 nan 4.420 nan 0.000 0.261 22 P C -0.310 176.940 177.300 -0.083 0.000 1.203 22 P CA 0.428 63.470 63.100 -0.096 0.000 0.767 22 P CB 0.776 32.432 31.700 -0.073 0.000 0.785 23 V N 1.504 121.369 119.914 -0.082 0.000 2.555 23 V HA 0.626 4.745 4.120 -0.000 0.000 0.302 23 V C 0.382 176.441 176.094 -0.059 0.000 1.038 23 V CA -0.733 61.526 62.300 -0.069 0.000 0.887 23 V CB 1.705 33.489 31.823 -0.066 0.000 0.991 23 V HN 0.496 nan 8.190 nan 0.000 0.434 24 T N 2.961 117.481 114.554 -0.057 0.000 2.794 24 T HA 0.598 4.948 4.350 -0.000 0.000 0.280 24 T C -0.558 174.113 174.700 -0.049 0.000 0.987 24 T CA -0.342 61.727 62.100 -0.051 0.000 0.993 24 T CB 1.290 70.127 68.868 -0.053 0.000 0.939 24 T HN 0.633 nan 8.240 nan 0.000 0.449 25 V N 7.031 126.923 119.914 -0.038 0.000 2.385 25 V HA 0.400 4.520 4.120 -0.000 0.000 0.269 25 V C 0.112 176.189 176.094 -0.028 0.000 1.043 25 V CA -0.790 61.493 62.300 -0.030 0.000 0.906 25 V CB 0.649 32.462 31.823 -0.017 0.000 0.995 25 V HN 0.734 nan 8.190 nan 0.000 0.467 26 I N 5.669 126.220 120.570 -0.031 0.000 2.377 26 I HA 0.351 4.521 4.170 -0.000 0.000 0.293 26 I C -0.160 175.962 176.117 0.009 0.000 0.987 26 I CA -0.704 60.581 61.300 -0.026 0.000 1.185 26 I CB 1.726 39.694 38.000 -0.054 0.000 1.341 26 I HN 0.466 nan 8.210 nan 0.000 0.455 27 L N 6.204 127.451 121.223 0.039 0.000 2.302 27 L HA 0.430 4.770 4.340 -0.000 0.000 0.285 27 L C 0.615 177.585 176.870 0.167 0.000 1.090 27 L CA -0.016 54.882 54.840 0.096 0.000 0.866 27 L CB 0.640 42.771 42.059 0.121 0.000 1.244 27 L HN 0.729 nan 8.230 nan 0.000 0.435 28 A N 4.815 127.727 122.820 0.154 0.000 3.126 28 A HA 0.559 4.879 4.320 -0.000 0.000 0.268 28 A C 0.897 178.653 177.584 0.286 0.000 1.605 28 A CA -0.020 52.150 52.037 0.222 0.000 1.305 28 A CB -0.920 18.177 19.000 0.162 0.000 1.160 28 A HN 0.754 nan 8.150 nan 0.000 0.609 29 G N 1.422 110.454 108.800 0.386 0.000 2.771 29 G HA2 0.358 4.318 3.960 -0.000 0.000 0.242 29 G HA3 0.358 4.318 3.960 -0.000 0.000 0.242 29 G C -2.578 172.338 174.900 0.027 0.000 1.233 29 G CA -0.878 44.267 45.100 0.076 0.000 0.858 29 G HN 0.399 nan 8.290 nan 0.000 0.591 30 P HA 0.126 nan 4.420 nan 0.000 0.260 30 P C -0.425 176.835 177.300 -0.066 0.000 1.185 30 P CA 0.071 63.145 63.100 -0.043 0.000 0.763 30 P CB 0.399 32.059 31.700 -0.067 0.000 0.776 31 C N 7.546 126.861 119.300 0.024 0.000 2.271 31 C HA 0.364 4.823 4.460 -0.000 0.000 0.323 31 C C -2.168 172.823 174.990 0.001 0.000 1.245 31 C CA -1.761 57.286 59.018 0.048 0.000 1.548 31 C CB 0.813 28.651 27.740 0.163 0.000 2.214 31 C HN 0.483 nan 8.230 nan 0.000 0.477 32 P HA 0.070 nan 4.420 nan 0.000 0.271 32 P C -0.182 177.039 177.300 -0.132 0.000 1.220 32 P CA 0.127 63.169 63.100 -0.097 0.000 0.768 32 P CB 0.538 32.179 31.700 -0.099 0.000 0.848 33 V N 5.568 125.352 119.914 -0.217 0.000 2.455 33 V HA 0.136 4.256 4.120 -0.000 0.000 0.273 33 V C 0.843 176.616 176.094 -0.536 0.000 1.045 33 V CA 0.324 62.453 62.300 -0.285 0.000 0.976 33 V CB 0.813 32.467 31.823 -0.281 0.000 0.993 33 V HN 0.455 nan 8.190 nan 0.000 0.475 34 V N 4.573 124.275 119.914 -0.354 0.000 3.645 34 V HA 0.472 4.592 4.120 -0.000 0.000 0.275 34 V C 0.240 176.260 176.094 -0.123 0.000 1.356 34 V CA 1.110 63.205 62.300 -0.342 0.000 1.051 34 V CB -0.219 31.538 31.823 -0.109 0.000 0.828 34 V HN 1.009 nan 8.190 nan 0.000 0.441 35 Q N 0.484 120.238 119.800 -0.076 0.000 2.472 35 Q HA 0.567 4.907 4.340 -0.000 0.000 0.281 35 Q C -1.427 174.575 176.000 0.003 0.000 0.997 35 Q CA -0.794 55.042 55.803 0.056 0.000 0.828 35 Q CB 2.306 31.100 28.738 0.094 0.000 1.443 35 Q HN 0.505 nan 8.270 nan 0.000 0.390 36 R N 1.424 121.940 120.500 0.026 0.000 2.750 36 R HA 0.569 4.909 4.340 -0.000 0.000 0.281 36 R C -0.837 175.412 176.300 -0.085 0.000 0.972 36 R CA -0.839 55.234 56.100 -0.045 0.000 0.912 36 R CB 1.879 32.164 30.300 -0.025 0.000 1.187 36 R HN 0.480 nan 8.270 nan 0.000 0.464 37 R N 1.627 122.019 120.500 -0.181 0.000 2.868 37 R HA 0.196 4.536 4.340 -0.000 0.000 0.289 37 R C -0.667 175.455 176.300 -0.296 0.000 1.443 37 R CA -0.400 55.519 56.100 -0.302 0.000 1.651 37 R CB 1.202 31.143 30.300 -0.599 0.000 1.242 37 R HN 0.536 nan 8.270 nan 0.000 0.621 38 T N 3.575 118.036 114.554 -0.155 0.000 2.946 38 T HA -0.000 4.350 4.350 -0.000 0.000 0.312 38 T C -1.143 173.503 174.700 -0.090 0.000 1.066 38 T CA -0.765 61.273 62.100 -0.104 0.000 1.138 38 T CB 0.688 69.521 68.868 -0.058 0.000 1.014 38 T HN 0.202 nan 8.240 nan 0.000 0.544 39 P HA -0.159 nan 4.420 nan 0.000 0.216 39 P C 1.162 178.464 177.300 0.004 0.000 1.150 39 P CA 1.337 64.434 63.100 -0.005 0.000 0.843 39 P CB 0.196 31.900 31.700 0.006 0.000 0.787 40 E N -0.123 120.073 120.200 -0.007 0.000 2.153 40 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 40 E C 1.862 178.464 176.600 0.003 0.000 0.988 40 E CA 1.054 57.454 56.400 -0.001 0.000 0.811 40 E CB -0.158 29.538 29.700 -0.006 0.000 0.746 40 E HN 0.420 nan 8.360 nan 0.000 0.466 41 K N 0.398 120.795 120.400 -0.006 0.000 2.183 41 K HA 0.040 4.360 4.320 -0.000 0.000 0.218 41 K C 1.613 178.226 176.600 0.022 0.000 1.025 41 K CA 0.766 57.054 56.287 0.002 0.000 0.944 41 K CB 0.235 32.728 32.500 -0.011 0.000 0.936 41 K HN -0.052 nan 8.250 nan 0.000 0.460 42 D N -0.316 120.088 120.400 0.006 0.000 2.354 42 D HA 0.038 4.678 4.640 -0.000 0.000 0.209 42 D C 0.507 176.918 176.300 0.184 0.000 1.015 42 D CA 0.746 54.795 54.000 0.082 0.000 0.867 42 D CB 0.748 41.550 40.800 0.005 0.000 0.933 42 D HN 0.537 nan 8.370 nan 0.000 0.520 43 G N 1.701 110.557 108.800 0.094 0.000 2.198 43 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.257 43 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.257 43 G C 0.387 175.438 174.900 0.251 0.000 1.042 43 G CA 0.924 46.106 45.100 0.136 0.000 0.791 43 G HN 0.523 nan 8.290 nan 0.000 0.502 44 Y N -4.406 115.903 120.300 0.015 0.000 2.506 44 Y HA 0.387 4.937 4.550 -0.000 0.000 0.290 44 Y C 0.651 176.562 175.900 0.018 0.000 1.003 44 Y CA 0.431 58.541 58.100 0.017 0.000 1.082 44 Y CB -0.254 38.217 38.460 0.019 0.000 1.399 44 Y HN 0.863 nan 8.280 nan 0.000 0.586 45 T N 1.360 115.738 114.554 -0.293 0.000 1.969 45 T HA 0.313 4.663 4.350 -0.000 0.000 0.592 45 T C -0.390 174.217 174.700 -0.154 0.000 0.903 45 T CA 0.729 62.715 62.100 -0.189 0.000 3.149 45 T CB -1.638 67.202 68.868 -0.048 0.000 1.870 45 T HN 1.538 nan 8.240 nan 0.000 0.458 46 A N 2.543 125.230 122.820 -0.223 0.000 2.601 46 A HA 0.856 5.176 4.320 -0.000 0.000 0.291 46 A C -0.722 176.803 177.584 -0.097 0.000 1.075 46 A CA -0.586 51.407 52.037 -0.072 0.000 0.671 46 A CB 1.411 20.444 19.000 0.055 0.000 1.277 46 A HN 1.438 nan 8.150 nan 0.000 0.417 47 V N -0.407 119.484 119.914 -0.038 0.000 2.483 47 V HA 0.658 4.777 4.120 -0.000 0.000 0.295 47 V C 0.081 176.180 176.094 0.007 0.000 1.035 47 V CA -0.583 61.677 62.300 -0.066 0.000 0.896 47 V CB 1.309 33.060 31.823 -0.120 0.000 0.986 47 V HN 0.913 nan 8.190 nan 0.000 0.447 48 Q N 3.765 123.556 119.800 -0.013 0.000 2.441 48 Q HA 0.366 4.706 4.340 -0.000 0.000 0.234 48 Q C -1.203 174.794 176.000 -0.004 0.000 1.078 48 Q CA -0.567 55.245 55.803 0.015 0.000 0.907 48 Q CB 0.756 29.506 28.738 0.020 0.000 1.269 48 Q HN 0.643 nan 8.270 nan 0.000 0.502 49 L N 3.563 124.811 121.223 0.041 0.000 2.319 49 L HA 0.443 4.783 4.340 -0.000 0.000 0.280 49 L C 0.874 177.787 176.870 0.071 0.000 1.099 49 L CA 0.361 55.233 54.840 0.055 0.000 0.828 49 L CB 0.587 42.717 42.059 0.118 0.000 1.150 49 L HN 0.706 nan 8.230 nan 0.000 0.442 50 G N 2.388 111.217 108.800 0.049 0.000 2.504 50 G HA2 0.389 4.349 3.960 -0.000 0.000 0.288 50 G HA3 0.389 4.349 3.960 -0.000 0.000 0.288 50 G C -0.663 174.335 174.900 0.164 0.000 1.182 50 G CA -0.191 44.956 45.100 0.078 0.000 0.894 50 G HN 0.504 nan 8.290 nan 0.000 0.521 51 F N -0.308 119.645 119.950 0.005 0.000 3.188 51 F HA 0.593 5.119 4.527 -0.000 0.000 0.198 51 F C 0.724 176.527 175.800 0.006 0.000 1.589 51 F CA -0.994 57.011 58.000 0.008 0.000 0.914 51 F CB 0.004 39.012 39.000 0.013 0.000 1.928 51 F HN 0.299 nan 8.300 nan 0.000 0.334 52 L N 2.539 123.697 121.223 -0.109 0.000 2.586 52 L HA -0.070 4.270 4.340 -0.000 0.000 0.307 52 L C -2.020 174.791 176.870 -0.098 0.000 1.274 52 L CA -0.385 54.341 54.840 -0.190 0.000 0.857 52 L CB -0.180 41.956 42.059 0.128 0.000 1.099 52 L HN 0.358 nan 8.230 nan 0.000 0.525 53 P HA 0.073 nan 4.420 nan 0.000 0.311 53 P C -1.468 175.815 177.300 -0.029 0.000 1.351 53 P CA -0.493 62.566 63.100 -0.069 0.000 0.841 53 P CB 0.033 31.680 31.700 -0.088 0.000 2.109 54 Q N 0.508 120.292 119.800 -0.026 0.000 3.267 54 Q HA -0.209 4.130 4.340 -0.000 0.000 0.256 54 Q C -1.331 174.667 176.000 -0.002 0.000 1.626 54 Q CA 1.061 56.857 55.803 -0.012 0.000 0.600 54 Q CB -1.779 26.953 28.738 -0.010 0.000 1.039 54 Q HN 0.293 nan 8.270 nan 0.000 0.480 55 N N 4.002 122.703 118.700 0.001 0.000 2.571 55 N HA 0.297 5.037 4.740 -0.000 0.000 0.286 55 N C -2.859 172.655 175.510 0.007 0.000 1.138 55 N CA -1.573 51.481 53.050 0.007 0.000 0.859 55 N CB 1.870 40.363 38.487 0.010 0.000 1.414 55 N HN 0.428 nan 8.380 nan 0.000 0.529 56 P HA 0.032 nan 4.420 nan 0.000 0.252 56 P C -0.007 177.298 177.300 0.008 0.000 1.635 56 P CA 0.093 63.197 63.100 0.007 0.000 1.206 56 P CB 0.100 31.804 31.700 0.007 0.000 1.911 57 K N 1.744 122.150 120.400 0.009 0.000 2.985 57 K HA -0.263 4.057 4.320 -0.000 0.000 0.277 57 K C 0.017 176.624 176.600 0.011 0.000 1.075 57 K CA 0.825 57.118 56.287 0.010 0.000 0.822 57 K CB -1.525 30.980 32.500 0.009 0.000 1.211 57 K HN 0.328 nan 8.250 nan 0.000 0.458 58 R N -0.083 120.424 120.500 0.011 0.000 4.828 58 R HA 0.047 4.387 4.340 -0.000 0.000 0.167 58 R C 1.126 177.435 176.300 0.013 0.000 2.071 58 R CA 0.515 56.622 56.100 0.012 0.000 1.630 58 R CB 0.072 30.380 30.300 0.012 0.000 1.359 58 R HN 0.144 nan 8.270 nan 0.000 0.834 59 V N 0.730 120.651 119.914 0.013 0.000 3.548 59 V HA -0.065 4.055 4.120 -0.000 0.000 0.279 59 V C 0.658 176.759 176.094 0.012 0.000 1.446 59 V CA 0.574 62.883 62.300 0.015 0.000 1.023 59 V CB -0.376 31.457 31.823 0.017 0.000 0.820 59 V HN 0.856 nan 8.190 nan 0.000 0.438 60 N N 2.809 121.514 118.700 0.009 0.000 1.435 60 N HA -0.466 4.274 4.740 -0.000 0.000 0.141 60 N C 1.352 176.865 175.510 0.004 0.000 0.311 60 N CA 2.863 55.917 53.050 0.007 0.000 1.186 60 N CB -1.081 37.410 38.487 0.007 0.000 1.415 60 N HN 0.626 nan 8.380 nan 0.000 0.421 61 R N -0.607 119.895 120.500 0.003 0.000 2.394 61 R HA 0.287 4.627 4.340 -0.000 0.000 0.220 61 R C -1.727 174.570 176.300 -0.005 0.000 0.887 61 R CA -0.105 55.994 56.100 -0.002 0.000 1.034 61 R CB -0.279 30.019 30.300 -0.003 0.000 1.179 61 R HN 0.393 nan 8.270 nan 0.000 0.561 62 P HA 0.057 nan 4.420 nan 0.000 0.237 62 P C 0.698 178.005 177.300 0.012 0.000 1.723 62 P CA -0.008 63.096 63.100 0.006 0.000 0.882 62 P CB 0.234 31.943 31.700 0.015 0.000 1.810 63 L N 0.832 122.059 121.223 0.006 0.000 1.944 63 L HA -0.161 4.179 4.340 -0.000 0.000 0.218 63 L C 1.373 178.261 176.870 0.030 0.000 1.075 63 L CA 1.591 56.441 54.840 0.016 0.000 0.767 63 L CB -0.517 41.548 42.059 0.009 0.000 0.890 63 L HN 0.157 nan 8.230 nan 0.000 0.434 64 K N 0.023 120.430 120.400 0.012 0.000 3.311 64 K HA -0.205 4.115 4.320 -0.000 0.000 0.270 64 K C 0.446 177.131 176.600 0.141 0.000 0.927 64 K CA 0.320 56.631 56.287 0.040 0.000 0.706 64 K CB -1.558 30.959 32.500 0.027 0.000 1.418 64 K HN 0.653 nan 8.250 nan 0.000 0.459 65 G N 0.819 109.701 108.800 0.137 0.000 3.434 65 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.258 65 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.258 65 G C 0.344 175.370 174.900 0.210 0.000 1.128 65 G CA 0.172 45.364 45.100 0.154 0.000 0.792 65 G HN 0.811 nan 8.290 nan 0.000 0.539 66 H N -1.814 117.298 119.070 0.072 0.000 3.068 66 H HA 0.481 5.037 4.556 -0.000 0.000 0.297 66 H C -0.812 174.558 175.328 0.071 0.000 1.135 66 H CA -0.508 55.564 56.048 0.039 0.000 1.207 66 H CB -0.473 29.297 29.762 0.013 0.000 1.307 66 H HN 0.171 nan 8.280 nan 0.000 0.624 67 F N -0.683 119.262 119.950 -0.008 0.000 2.615 67 F HA 0.431 4.958 4.527 -0.000 0.000 0.312 67 F C 0.811 176.594 175.800 -0.030 0.000 1.119 67 F CA -0.685 57.267 58.000 -0.081 0.000 0.979 67 F CB 1.406 40.358 39.000 -0.080 0.000 1.266 67 F HN 0.139 nan 8.300 nan 0.000 0.444 68 A N 3.238 126.281 122.820 0.372 0.000 1.997 68 A HA -0.220 4.100 4.320 -0.000 0.000 0.221 68 A C 1.741 179.432 177.584 0.177 0.000 1.172 68 A CA 1.897 54.060 52.037 0.210 0.000 0.645 68 A CB -0.366 18.735 19.000 0.168 0.000 0.813 68 A HN 0.678 nan 8.150 nan 0.000 0.454 69 K N 0.090 120.610 120.400 0.200 0.000 2.555 69 K HA 0.258 4.578 4.320 -0.000 0.000 0.193 69 K C 1.808 178.422 176.600 0.022 0.000 1.032 69 K CA 0.671 56.967 56.287 0.016 0.000 1.004 69 K CB -0.559 31.832 32.500 -0.182 0.000 0.804 69 K HN 0.468 nan 8.250 nan 0.000 0.496 70 A N 1.120 123.992 122.820 0.088 0.000 1.915 70 A HA -0.183 4.137 4.320 -0.000 0.000 0.220 70 A C 1.786 179.391 177.584 0.036 0.000 1.198 70 A CA 1.684 53.765 52.037 0.073 0.000 0.647 70 A CB -1.517 17.540 19.000 0.095 0.000 0.825 70 A HN 0.396 nan 8.150 nan 0.000 0.456 71 G N -0.735 108.084 108.800 0.032 0.000 2.044 71 G HA2 0.084 4.044 3.960 -0.000 0.000 0.247 71 G HA3 0.084 4.044 3.960 -0.000 0.000 0.247 71 G C 0.392 175.296 174.900 0.005 0.000 0.755 71 G CA 0.553 45.662 45.100 0.014 0.000 1.021 71 G HN 1.617 nan 8.290 nan 0.000 0.384 72 V N -1.902 118.020 119.914 0.013 0.000 3.605 72 V HA -0.217 3.903 4.120 -0.000 0.000 0.515 72 V C 0.796 176.895 176.094 0.009 0.000 0.682 72 V CA 1.112 63.417 62.300 0.010 0.000 2.069 72 V CB -0.698 31.126 31.823 0.001 0.000 2.488 72 V HN 1.028 nan 8.190 nan 0.000 0.512 73 E N 6.922 127.131 120.200 0.015 0.000 2.416 73 E HA 0.416 4.766 4.350 -0.000 0.000 0.254 73 E C -1.955 174.650 176.600 0.008 0.000 1.241 73 E CA -0.815 55.595 56.400 0.017 0.000 0.969 73 E CB 0.538 30.254 29.700 0.027 0.000 0.999 73 E HN 0.652 nan 8.360 nan 0.000 0.481 74 P HA 0.020 nan 4.420 nan 0.000 0.279 74 P C 0.058 177.383 177.300 0.042 0.000 1.252 74 P CA -0.208 62.905 63.100 0.021 0.000 0.811 74 P CB 1.159 32.886 31.700 0.045 0.000 1.035 75 V N 1.738 121.684 119.914 0.054 0.000 2.284 75 V HA -0.029 4.091 4.120 -0.000 0.000 0.236 75 V C 2.365 178.509 176.094 0.083 0.000 1.044 75 V CA 1.281 63.617 62.300 0.060 0.000 1.019 75 V CB -1.652 30.208 31.823 0.062 0.000 0.657 75 V HN 0.388 nan 8.190 nan 0.000 0.465 76 R N -0.232 120.348 120.500 0.134 0.000 2.397 76 R HA 0.082 4.422 4.340 -0.000 0.000 0.213 76 R C 0.358 176.732 176.300 0.123 0.000 1.102 76 R CA 0.360 56.547 56.100 0.144 0.000 1.040 76 R CB -0.919 29.530 30.300 0.249 0.000 0.844 76 R HN 0.504 nan 8.270 nan 0.000 0.478 77 I N -1.210 119.432 120.570 0.120 0.000 8.996 77 I HA -0.307 3.863 4.170 -0.000 0.000 0.266 77 I C -0.675 175.494 176.117 0.086 0.000 1.867 77 I CA -0.046 61.303 61.300 0.081 0.000 2.037 77 I CB 0.001 38.034 38.000 0.055 0.000 3.937 77 I HN -0.034 nan 8.210 nan 0.000 0.170 78 L N 4.458 125.720 121.223 0.066 0.000 2.462 78 L HA 0.301 4.641 4.340 -0.000 0.000 0.272 78 L C 0.182 177.087 176.870 0.059 0.000 1.166 78 L CA 0.058 54.936 54.840 0.063 0.000 0.880 78 L CB 0.175 42.266 42.059 0.053 0.000 1.142 78 L HN 0.356 nan 8.230 nan 0.000 0.473 79 R N 1.750 122.288 120.500 0.063 0.000 2.807 79 R HA 0.450 4.790 4.340 -0.000 0.000 0.276 79 R C -0.850 175.495 176.300 0.075 0.000 0.979 79 R CA -0.667 55.468 56.100 0.058 0.000 0.928 79 R CB 1.917 32.240 30.300 0.039 0.000 1.191 79 R HN 0.537 nan 8.270 nan 0.000 0.471 80 E N 2.304 122.555 120.200 0.085 0.000 2.242 80 E HA 0.378 4.728 4.350 -0.000 0.000 0.275 80 E C -0.327 176.348 176.600 0.124 0.000 1.002 80 E CA -0.661 55.805 56.400 0.110 0.000 0.841 80 E CB 1.532 31.316 29.700 0.140 0.000 1.109 80 E HN 0.189 nan 8.360 nan 0.000 0.394 81 I N 3.000 123.668 120.570 0.163 0.000 2.378 81 I HA 0.186 4.356 4.170 -0.000 0.000 0.291 81 I C 0.962 177.210 176.117 0.218 0.000 0.992 81 I CA -0.494 60.923 61.300 0.195 0.000 1.154 81 I CB 1.414 39.590 38.000 0.293 0.000 1.315 81 I HN 0.525 nan 8.210 nan 0.000 0.448 82 R N 4.437 125.045 120.500 0.180 0.000 2.213 82 R HA -0.034 4.306 4.340 -0.000 0.000 0.198 82 R C 0.250 176.659 176.300 0.183 0.000 1.047 82 R CA 1.660 57.870 56.100 0.183 0.000 0.951 82 R CB -0.144 30.243 30.300 0.146 0.000 0.730 82 R HN 0.470 nan 8.270 nan 0.000 0.493 83 D N 0.352 120.851 120.400 0.165 0.000 2.741 83 D HA 0.123 4.763 4.640 -0.000 0.000 0.233 83 D C -1.131 175.288 176.300 0.198 0.000 1.160 83 D CA 0.204 54.290 54.000 0.143 0.000 1.003 83 D CB -0.445 40.421 40.800 0.110 0.000 1.064 83 D HN 0.167 nan 8.370 nan 0.000 0.503 84 F N 1.354 121.311 119.950 0.011 0.000 2.573 84 F HA 0.311 4.838 4.527 -0.000 0.000 0.316 84 F C -1.540 174.252 175.800 -0.014 0.000 1.148 84 F CA -0.864 57.134 58.000 -0.003 0.000 0.940 84 F CB 1.601 40.601 39.000 -0.000 0.000 1.214 84 F HN -0.171 nan 8.300 nan 0.000 0.448 85 N N 8.071 126.494 118.700 -0.463 0.000 2.533 85 N HA 0.424 5.164 4.740 -0.000 0.000 0.289 85 N C -3.210 172.003 175.510 -0.495 0.000 1.103 85 N CA -1.170 51.564 53.050 -0.526 0.000 0.877 85 N CB 2.698 41.050 38.487 -0.225 0.000 1.419 85 N HN 0.468 nan 8.380 nan 0.000 0.517 86 P HA 0.297 nan 4.420 nan 0.000 0.289 86 P C -0.951 176.257 177.300 -0.154 0.000 1.300 86 P CA -0.437 62.482 63.100 -0.303 0.000 0.828 86 P CB 0.905 32.418 31.700 -0.311 0.000 1.235 87 E N -0.626 119.533 120.200 -0.067 0.000 2.491 87 E HA 0.165 4.515 4.350 -0.000 0.000 0.250 87 E C 0.769 177.343 176.600 -0.044 0.000 1.061 87 E CA -0.424 55.951 56.400 -0.042 0.000 0.942 87 E CB -0.828 28.863 29.700 -0.016 0.000 0.957 87 E HN 0.555 nan 8.360 nan 0.000 0.480 88 G N 4.018 112.798 108.800 -0.033 0.000 2.634 88 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.263 88 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.263 88 G C -0.589 174.319 174.900 0.015 0.000 0.678 88 G CA 0.523 45.621 45.100 -0.003 0.000 2.013 88 G HN 0.718 nan 8.290 nan 0.000 0.565 89 D N -0.860 119.519 120.400 -0.035 0.000 2.205 89 D HA 0.236 4.876 4.640 -0.000 0.000 0.168 89 D C -0.135 176.139 176.300 -0.043 0.000 1.167 89 D CA -0.006 53.974 54.000 -0.034 0.000 0.834 89 D CB 0.077 40.880 40.800 0.006 0.000 2.599 89 D HN 0.146 nan 8.370 nan 0.000 0.497 90 T N 0.575 115.091 114.554 -0.064 0.000 0.635 90 T HA -0.122 4.228 4.350 -0.000 0.000 0.763 90 T C 0.086 174.789 174.700 0.004 0.000 0.991 90 T CA 0.318 62.398 62.100 -0.034 0.000 4.023 90 T CB -0.539 68.314 68.868 -0.025 0.000 2.272 90 T HN 0.253 nan 8.240 nan 0.000 0.391 91 V N 4.616 124.552 119.914 0.036 0.000 2.465 91 V HA 0.320 4.440 4.120 -0.000 0.000 0.279 91 V C 1.439 177.574 176.094 0.068 0.000 1.045 91 V CA 0.319 62.669 62.300 0.083 0.000 0.938 91 V CB 1.786 33.711 31.823 0.169 0.000 0.986 91 V HN 1.145 nan 8.190 nan 0.000 0.467 92 T N 3.010 117.595 114.554 0.052 0.000 3.053 92 T HA 0.191 4.541 4.350 -0.000 0.000 0.236 92 T C 0.994 175.736 174.700 0.071 0.000 0.996 92 T CA 0.937 63.064 62.100 0.046 0.000 1.185 92 T CB 0.559 69.443 68.868 0.028 0.000 0.892 92 T HN 0.442 nan 8.240 nan 0.000 0.432 93 V N -0.309 119.648 119.914 0.070 0.000 0.603 93 V HA -0.112 4.008 4.120 -0.000 0.000 0.328 93 V C 1.083 177.240 176.094 0.105 0.000 2.856 93 V CA 0.516 62.896 62.300 0.134 0.000 3.868 93 V CB -0.724 31.175 31.823 0.127 0.000 1.114 93 V HN 0.372 nan 8.190 nan 0.000 1.172 94 E N 0.464 120.691 120.200 0.044 0.000 2.463 94 E HA -0.126 4.224 4.350 -0.000 0.000 0.201 94 E C 1.699 178.273 176.600 -0.044 0.000 1.045 94 E CA 1.296 57.709 56.400 0.020 0.000 0.872 94 E CB -0.037 29.672 29.700 0.014 0.000 0.797 94 E HN 0.685 nan 8.360 nan 0.000 0.538 95 I N 0.410 120.899 120.570 -0.135 0.000 2.248 95 I HA -0.251 3.919 4.170 -0.000 0.000 0.248 95 I C 0.676 176.493 176.117 -0.500 0.000 1.107 95 I CA 1.379 62.448 61.300 -0.385 0.000 1.373 95 I CB -0.237 37.361 38.000 -0.670 0.000 1.055 95 I HN -0.038 nan 8.210 nan 0.000 0.418 96 F N 0.634 120.571 119.950 -0.020 0.000 2.443 96 F HA 0.471 4.998 4.527 -0.000 0.000 0.335 96 F C 0.612 176.406 175.800 -0.011 0.000 1.104 96 F CA -0.880 57.106 58.000 -0.023 0.000 1.013 96 F CB 0.722 39.705 39.000 -0.028 0.000 1.136 96 F HN -0.275 nan 8.300 nan 0.000 0.470 97 K N 3.092 123.592 120.400 0.167 0.000 2.156 97 K HA 0.464 4.784 4.320 -0.000 0.000 0.250 97 K C -2.639 174.015 176.600 0.089 0.000 0.955 97 K CA -1.945 54.402 56.287 0.099 0.000 0.855 97 K CB 1.388 33.922 32.500 0.058 0.000 1.101 97 K HN 0.207 nan 8.250 nan 0.000 0.434 98 P HA -0.049 nan 4.420 nan 0.000 0.265 98 P C 0.486 177.804 177.300 0.029 0.000 1.193 98 P CA 0.913 64.033 63.100 0.034 0.000 0.765 98 P CB 0.534 32.249 31.700 0.025 0.000 0.823 99 G N 1.818 110.629 108.800 0.018 0.000 2.284 99 G HA2 -0.185 3.774 3.960 -0.000 0.000 0.216 99 G HA3 -0.185 3.774 3.960 -0.000 0.000 0.216 99 G C 0.020 174.931 174.900 0.018 0.000 1.009 99 G CA -0.435 44.674 45.100 0.015 0.000 0.625 99 G HN 0.541 nan 8.290 nan 0.000 0.501 100 E N 1.338 121.560 120.200 0.037 0.000 2.392 100 E HA 0.398 4.748 4.350 -0.000 0.000 0.264 100 E C 0.278 176.885 176.600 0.012 0.000 1.024 100 E CA -0.262 56.168 56.400 0.050 0.000 0.903 100 E CB 0.514 30.291 29.700 0.128 0.000 0.963 100 E HN 0.098 nan 8.360 nan 0.000 0.432 101 R N 1.623 122.129 120.500 0.010 0.000 2.297 101 R HA 0.299 4.639 4.340 -0.000 0.000 0.308 101 R C -0.276 176.010 176.300 -0.025 0.000 1.029 101 R CA -0.414 55.676 56.100 -0.017 0.000 0.929 101 R CB 0.929 31.224 30.300 -0.008 0.000 1.046 101 R HN 0.416 nan 8.270 nan 0.000 0.461 102 V N -1.126 118.741 119.914 -0.078 0.000 3.074 102 V HA 0.601 4.721 4.120 -0.000 0.000 0.314 102 V C -0.520 175.526 176.094 -0.080 0.000 1.117 102 V CA -1.137 61.104 62.300 -0.099 0.000 1.014 102 V CB 2.711 34.377 31.823 -0.262 0.000 1.057 102 V HN 0.463 nan 8.190 nan 0.000 0.438 103 D N 0.974 121.337 120.400 -0.062 0.000 2.185 103 D HA 0.725 5.365 4.640 -0.000 0.000 0.247 103 D C -0.822 175.438 176.300 -0.067 0.000 1.027 103 D CA -0.116 53.854 54.000 -0.051 0.000 0.861 103 D CB 2.134 42.920 40.800 -0.024 0.000 1.202 103 D HN 0.550 nan 8.370 nan 0.000 0.453 104 V N 1.588 121.463 119.914 -0.065 0.000 2.638 104 V HA 0.429 4.549 4.120 -0.000 0.000 0.306 104 V C -0.030 176.033 176.094 -0.052 0.000 1.052 104 V CA -0.576 61.681 62.300 -0.071 0.000 0.885 104 V CB 2.196 33.966 31.823 -0.089 0.000 0.999 104 V HN 0.520 nan 8.190 nan 0.000 0.424 105 T N 3.160 117.685 114.554 -0.049 0.000 2.855 105 T HA 0.851 5.201 4.350 -0.000 0.000 0.281 105 T C 0.238 174.909 174.700 -0.048 0.000 1.007 105 T CA -0.241 61.835 62.100 -0.039 0.000 1.009 105 T CB 1.833 70.684 68.868 -0.028 0.000 0.983 105 T HN 1.098 nan 8.240 nan 0.000 0.455 106 G N 0.559 109.334 108.800 -0.042 0.000 2.663 106 G HA2 0.568 4.528 3.960 -0.000 0.000 0.299 106 G HA3 0.568 4.528 3.960 -0.000 0.000 0.299 106 G C -1.325 173.552 174.900 -0.038 0.000 1.372 106 G CA -0.637 44.435 45.100 -0.047 0.000 0.781 106 G HN 0.560 nan 8.290 nan 0.000 0.491 107 T N 1.600 116.130 114.554 -0.040 0.000 2.801 107 T HA 0.527 4.877 4.350 -0.000 0.000 0.306 107 T C 0.671 175.344 174.700 -0.044 0.000 1.020 107 T CA -0.220 61.860 62.100 -0.034 0.000 0.948 107 T CB 0.580 69.430 68.868 -0.030 0.000 0.962 107 T HN 0.889 nan 8.240 nan 0.000 0.465 108 S N 3.562 119.234 115.700 -0.047 0.000 2.573 108 S HA 0.253 4.723 4.470 -0.000 0.000 0.277 108 S C 0.239 174.781 174.600 -0.097 0.000 1.346 108 S CA -0.778 57.380 58.200 -0.070 0.000 1.034 108 S CB 0.414 63.572 63.200 -0.071 0.000 0.879 108 S HN 0.540 nan 8.310 nan 0.000 0.528 109 K N 0.988 121.318 120.400 -0.117 0.000 2.485 109 K HA 0.294 4.614 4.320 -0.000 0.000 0.277 109 K C 0.704 177.186 176.600 -0.196 0.000 0.990 109 K CA 0.587 56.794 56.287 -0.133 0.000 0.994 109 K CB 0.181 32.607 32.500 -0.124 0.000 0.906 109 K HN 0.794 nan 8.250 nan 0.000 0.488 110 G N 2.549 111.245 108.800 -0.174 0.000 2.457 110 G HA2 0.090 4.050 3.960 -0.000 0.000 0.316 110 G HA3 0.090 4.050 3.960 -0.000 0.000 0.316 110 G C 0.198 174.935 174.900 -0.272 0.000 1.030 110 G CA -0.479 44.489 45.100 -0.219 0.000 1.073 110 G HN 0.620 nan 8.290 nan 0.000 0.430 111 R N 1.874 122.141 120.500 -0.390 0.000 2.323 111 R HA 0.217 4.557 4.340 -0.000 0.000 0.198 111 R C 1.904 178.045 176.300 -0.264 0.000 0.988 111 R CA 0.826 56.713 56.100 -0.355 0.000 1.041 111 R CB -0.009 29.962 30.300 -0.548 0.000 0.926 111 R HN 0.869 nan 8.270 nan 0.000 0.476 112 G N 1.037 109.626 108.800 -0.352 0.000 2.601 112 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.261 112 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.261 112 G C -0.318 174.479 174.900 -0.171 0.000 1.289 112 G CA -0.266 44.654 45.100 -0.300 0.000 0.920 112 G HN 0.327 nan 8.290 nan 0.000 0.571 113 F N 2.140 122.013 119.950 -0.128 0.000 2.519 113 F HA 0.419 4.946 4.527 -0.000 0.000 0.381 113 F C 1.071 176.844 175.800 -0.045 0.000 1.076 113 F CA 0.608 58.583 58.000 -0.041 0.000 1.095 113 F CB -0.156 38.838 39.000 -0.010 0.000 1.046 113 F HN 0.830 nan 8.300 nan 0.000 0.559 114 A N 5.228 128.126 122.820 0.131 0.000 2.318 114 A HA 0.657 4.977 4.320 -0.000 0.000 0.324 114 A C 0.170 177.816 177.584 0.102 0.000 1.170 114 A CA -0.185 51.924 52.037 0.120 0.000 0.810 114 A CB 0.698 19.794 19.000 0.160 0.000 1.198 114 A HN 0.874 nan 8.150 nan 0.000 0.484 115 G N 0.458 109.310 108.800 0.087 0.000 2.503 115 G HA2 0.447 4.407 3.960 -0.000 0.000 0.257 115 G HA3 0.447 4.407 3.960 -0.000 0.000 0.257 115 G C 0.115 174.974 174.900 -0.067 0.000 1.214 115 G CA -0.318 44.802 45.100 0.033 0.000 0.839 115 G HN 0.856 nan 8.290 nan 0.000 0.559 116 V N 3.518 123.364 119.914 -0.112 0.000 2.814 116 V HA 0.106 4.226 4.120 -0.000 0.000 0.307 116 V C 0.922 176.921 176.094 -0.158 0.000 1.089 116 V CA 1.454 63.591 62.300 -0.273 0.000 1.212 116 V CB 0.652 32.160 31.823 -0.524 0.000 0.912 116 V HN 1.138 nan 8.190 nan 0.000 0.497 117 M N 5.236 124.784 119.600 -0.087 0.000 3.551 117 M HA -0.165 4.315 4.480 -0.000 0.000 0.168 117 M C 0.117 176.427 176.300 0.017 0.000 1.401 117 M CA 1.553 56.897 55.300 0.073 0.000 0.935 117 M CB -0.990 31.679 32.600 0.116 0.000 1.315 117 M HN 0.980 nan 8.290 nan 0.000 0.549 118 K N -0.411 119.981 120.400 -0.015 0.000 6.931 118 K HA -0.113 4.207 4.320 -0.000 0.000 0.310 118 K C 0.858 177.372 176.600 -0.144 0.000 1.309 118 K CA 0.286 56.573 56.287 -0.000 0.000 1.399 118 K CB -0.702 31.822 32.500 0.039 0.000 0.459 118 K HN 0.517 nan 8.250 nan 0.000 0.449 119 R N 0.508 120.780 120.500 -0.379 0.000 2.112 119 R HA -0.111 4.229 4.340 -0.000 0.000 0.242 119 R C 1.201 176.779 176.300 -1.202 0.000 1.137 119 R CA 2.608 57.976 56.100 -1.220 0.000 0.944 119 R CB -0.330 29.290 30.300 -1.134 0.000 0.857 119 R HN 0.505 nan 8.270 nan 0.000 0.435 120 W N -1.493 119.646 121.300 -0.270 0.000 2.324 120 W HA 0.272 4.932 4.660 -0.000 0.000 0.316 120 W C -0.027 176.566 176.519 0.123 0.000 0.927 120 W CA -0.418 56.856 57.345 -0.119 0.000 1.438 120 W CB 0.073 29.431 29.460 -0.170 0.000 1.085 120 W HN 0.200 nan 8.180 nan 0.000 0.532 121 N N -0.508 118.342 118.700 0.250 0.000 2.829 121 N HA -0.211 4.529 4.740 -0.000 0.000 0.250 121 N C -0.339 175.393 175.510 0.370 0.000 1.090 121 N CA 0.159 53.359 53.050 0.250 0.000 0.781 121 N CB -1.593 37.011 38.487 0.195 0.000 1.124 121 N HN -0.085 nan 8.380 nan 0.000 0.559 122 F N 0.727 120.746 119.950 0.114 0.000 2.586 122 F HA 0.216 4.743 4.527 -0.000 0.000 0.344 122 F C 1.968 177.808 175.800 0.068 0.000 1.188 122 F CA 0.083 58.136 58.000 0.089 0.000 1.359 122 F CB 0.086 39.142 39.000 0.095 0.000 1.129 122 F HN 0.127 nan 8.300 nan 0.000 0.609 123 A N 2.191 125.109 122.820 0.164 0.000 1.897 123 A HA 0.334 4.654 4.320 -0.000 0.000 0.215 123 A C 1.529 179.196 177.584 0.138 0.000 1.181 123 A CA 1.188 53.291 52.037 0.110 0.000 0.620 123 A CB -1.260 17.767 19.000 0.044 0.000 0.821 123 A HN 1.474 nan 8.150 nan 0.000 0.443 124 G N -2.290 106.611 108.800 0.169 0.000 2.698 124 G HA2 0.255 4.215 3.960 -0.000 0.000 0.233 124 G HA3 0.255 4.215 3.960 -0.000 0.000 0.233 124 G C 0.427 175.402 174.900 0.124 0.000 1.352 124 G CA -0.156 45.043 45.100 0.165 0.000 0.879 124 G HN 1.500 nan 8.290 nan 0.000 0.567 125 G N -0.382 108.497 108.800 0.132 0.000 2.488 125 G HA2 0.729 4.689 3.960 -0.000 0.000 0.318 125 G HA3 0.729 4.689 3.960 -0.000 0.000 0.318 125 G C -2.280 172.706 174.900 0.143 0.000 1.188 125 G CA -0.511 44.654 45.100 0.109 0.000 0.944 125 G HN 0.669 nan 8.290 nan 0.000 0.495 126 P HA 0.136 nan 4.420 nan 0.000 0.266 126 P C -0.240 177.219 177.300 0.265 0.000 1.195 126 P CA -0.024 63.177 63.100 0.168 0.000 0.768 126 P CB 0.809 32.605 31.700 0.159 0.000 0.838 127 D N -0.435 120.083 120.400 0.197 0.000 2.349 127 D HA 0.035 4.675 4.640 -0.000 0.000 0.224 127 D C 0.956 177.370 176.300 0.190 0.000 1.029 127 D CA 0.820 54.899 54.000 0.131 0.000 0.879 127 D CB 0.299 41.112 40.800 0.022 0.000 0.906 127 D HN 0.253 nan 8.370 nan 0.000 0.528 128 S N -2.502 113.335 115.700 0.230 0.000 3.939 128 S HA 0.300 4.770 4.470 -0.000 0.000 0.302 128 S C 0.285 175.003 174.600 0.196 0.000 1.108 128 S CA -0.090 58.210 58.200 0.166 0.000 1.225 128 S CB 0.088 63.316 63.200 0.046 0.000 1.467 128 S HN 0.119 nan 8.310 nan 0.000 0.735 129 H N -0.267 118.850 119.070 0.078 0.000 1.455 129 H HA -0.249 4.307 4.556 -0.000 0.000 0.090 129 H C 1.095 176.457 175.328 0.057 0.000 0.566 129 H CA 2.347 58.428 56.048 0.056 0.000 1.901 129 H CB -1.638 28.152 29.762 0.047 0.000 2.257 129 H HN 0.782 nan 8.280 nan 0.000 0.961 130 G N 0.157 109.088 108.800 0.220 0.000 2.485 130 G HA2 0.488 4.448 3.960 -0.000 0.000 0.260 130 G HA3 0.488 4.448 3.960 -0.000 0.000 0.260 130 G C 0.385 175.352 174.900 0.112 0.000 1.459 130 G CA -0.026 45.150 45.100 0.126 0.000 1.060 130 G HN 0.760 nan 8.290 nan 0.000 0.546 131 A N -2.103 120.758 122.820 0.069 0.000 2.275 131 A HA 0.418 4.738 4.320 -0.000 0.000 0.276 131 A C 0.657 178.280 177.584 0.065 0.000 1.232 131 A CA 0.755 52.831 52.037 0.064 0.000 0.814 131 A CB 0.039 19.041 19.000 0.004 0.000 1.145 131 A HN 1.086 nan 8.150 nan 0.000 0.508 132 H N -1.683 117.293 119.070 -0.158 0.000 3.727 132 H HA 0.209 4.765 4.556 -0.000 0.000 0.248 132 H C -0.275 174.873 175.328 -0.299 0.000 1.238 132 H CA -0.019 55.884 56.048 -0.242 0.000 1.090 132 H CB -0.239 29.625 29.762 0.171 0.000 3.166 132 H HN 0.702 nan 8.280 nan 0.000 0.653 133 K N 1.033 121.221 120.400 -0.353 0.000 2.402 133 K HA 0.155 4.475 4.320 -0.000 0.000 0.204 133 K C 1.465 177.770 176.600 -0.492 0.000 1.056 133 K CA 0.156 56.227 56.287 -0.359 0.000 1.069 133 K CB 0.750 33.147 32.500 -0.173 0.000 0.888 133 K HN 0.218 nan 8.250 nan 0.000 0.546 134 I N -1.056 119.194 120.570 -0.533 0.000 3.891 134 I HA 0.095 4.265 4.170 -0.000 0.000 0.331 134 I C 0.778 176.831 176.117 -0.107 0.000 1.406 134 I CA 0.397 61.479 61.300 -0.363 0.000 1.139 134 I CB -1.089 36.780 38.000 -0.218 0.000 1.056 134 I HN 0.098 nan 8.210 nan 0.000 0.399 135 H N 3.307 122.370 119.070 -0.012 0.000 2.325 135 H HA -0.109 4.447 4.556 -0.000 0.000 0.293 135 H C 0.838 176.215 175.328 0.082 0.000 1.106 135 H CA 1.867 57.917 56.048 0.004 0.000 1.247 135 H CB -0.176 29.533 29.762 -0.088 0.000 1.359 135 H HN 0.529 nan 8.280 nan 0.000 0.488 136 R N 0.472 121.124 120.500 0.252 0.000 2.652 136 R HA 0.191 4.531 4.340 -0.000 0.000 0.372 136 R C -0.054 176.319 176.300 0.122 0.000 1.104 136 R CA -0.157 56.041 56.100 0.164 0.000 1.072 136 R CB 0.703 31.062 30.300 0.099 0.000 1.367 136 R HN 0.346 nan 8.270 nan 0.000 0.577 137 H N 1.197 120.307 119.070 0.068 0.000 2.508 137 H HA 0.121 4.677 4.556 -0.000 0.000 0.358 137 H C -1.330 174.077 175.328 0.131 0.000 1.212 137 H CA -1.593 54.497 56.048 0.071 0.000 1.356 137 H CB 1.693 31.472 29.762 0.028 0.000 1.525 137 H HN -0.054 nan 8.280 nan 0.000 0.578 138 P HA 0.107 nan 4.420 nan 0.000 0.230 138 P C 0.620 178.068 177.300 0.246 0.000 1.168 138 P CA 0.950 64.239 63.100 0.315 0.000 0.793 138 P CB 1.133 32.975 31.700 0.236 0.000 0.851 139 G N 0.061 108.965 108.800 0.174 0.000 2.512 139 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.210 139 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.210 139 G C -0.447 174.493 174.900 0.067 0.000 1.295 139 G CA -0.201 44.956 45.100 0.096 0.000 0.934 139 G HN 0.366 nan 8.290 nan 0.000 0.554 140 S N -0.338 115.378 115.700 0.027 0.000 2.558 140 S HA 0.364 4.834 4.470 -0.000 0.000 0.288 140 S C 1.610 176.213 174.600 0.005 0.000 1.318 140 S CA 0.586 58.790 58.200 0.006 0.000 1.056 140 S CB -0.064 63.128 63.200 -0.013 0.000 0.853 140 S HN 1.702 nan 8.310 nan 0.000 0.505 141 I N 1.830 122.392 120.570 -0.015 0.000 4.009 141 I HA 0.615 4.785 4.170 -0.000 0.000 0.331 141 I C 0.587 176.631 176.117 -0.123 0.000 1.462 141 I CA -0.441 60.834 61.300 -0.041 0.000 1.117 141 I CB -0.121 37.864 38.000 -0.025 0.000 1.091 141 I HN 0.650 nan 8.210 nan 0.000 0.410 142 G N 0.740 109.470 108.800 -0.117 0.000 2.570 142 G HA2 0.364 4.324 3.960 -0.000 0.000 0.310 142 G HA3 0.364 4.324 3.960 -0.000 0.000 0.310 142 G C -1.341 173.493 174.900 -0.109 0.000 1.266 142 G CA -0.386 44.610 45.100 -0.174 0.000 0.825 142 G HN 0.256 nan 8.290 nan 0.000 0.483 143 N N -1.523 117.117 118.700 -0.100 0.000 2.374 143 N HA 0.525 5.265 4.740 -0.000 0.000 0.127 143 N C 0.802 176.289 175.510 -0.038 0.000 1.501 143 N CA -0.669 52.351 53.050 -0.050 0.000 1.119 143 N CB 0.808 39.279 38.487 -0.026 0.000 1.122 143 N HN 0.309 nan 8.380 nan 0.000 0.346 144 R N -0.062 120.420 120.500 -0.029 0.000 2.936 144 R HA 0.324 4.664 4.340 -0.000 0.000 0.095 144 R C 0.523 176.811 176.300 -0.020 0.000 0.565 144 R CA -0.450 55.637 56.100 -0.023 0.000 0.363 144 R CB -0.381 29.910 30.300 -0.014 0.000 0.398 144 R HN -0.026 nan 8.270 nan 0.000 0.321 145 K N 1.261 121.654 120.400 -0.012 0.000 2.103 145 K HA -0.072 4.248 4.320 -0.000 0.000 0.207 145 K C 0.664 177.260 176.600 -0.006 0.000 1.048 145 K CA 1.672 57.953 56.287 -0.009 0.000 0.930 145 K CB -0.417 32.080 32.500 -0.005 0.000 0.716 145 K HN 0.636 nan 8.250 nan 0.000 0.444 146 T N -1.237 113.315 114.554 -0.002 0.000 2.829 146 T HA 0.348 4.698 4.350 -0.000 0.000 0.280 146 T C -1.964 172.742 174.700 0.010 0.000 0.999 146 T CA -1.810 60.294 62.100 0.006 0.000 0.983 146 T CB 2.318 71.194 68.868 0.013 0.000 0.968 146 T HN -0.141 nan 8.240 nan 0.000 0.446 147 P HA 0.136 nan 4.420 nan 0.000 0.230 147 P C 1.243 178.543 177.300 0.000 0.000 1.158 147 P CA 1.097 64.214 63.100 0.027 0.000 0.769 147 P CB -0.460 31.282 31.700 0.070 0.000 0.807 148 G N 1.011 109.799 108.800 -0.021 0.000 2.155 148 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.257 148 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.257 148 G C 0.223 175.101 174.900 -0.036 0.000 0.983 148 G CA 0.523 45.607 45.100 -0.026 0.000 0.676 148 G HN 0.690 nan 8.290 nan 0.000 0.528 149 R N -2.239 118.226 120.500 -0.057 0.000 2.870 149 R HA 0.796 5.136 4.340 -0.000 0.000 0.262 149 R C -1.338 174.874 176.300 -0.147 0.000 1.112 149 R CA -0.917 55.144 56.100 -0.066 0.000 0.976 149 R CB 1.281 31.567 30.300 -0.024 0.000 1.261 149 R HN 0.289 nan 8.270 nan 0.000 0.453 150 V N 2.093 121.928 119.914 -0.131 0.000 2.417 150 V HA 0.312 4.432 4.120 -0.000 0.000 0.291 150 V C -0.826 175.199 176.094 -0.115 0.000 1.024 150 V CA -0.839 61.332 62.300 -0.216 0.000 0.861 150 V CB 0.993 32.740 31.823 -0.126 0.000 0.985 150 V HN 0.494 nan 8.190 nan 0.000 0.436 151 Y N 2.668 122.953 120.300 -0.025 0.000 2.904 151 Y HA -0.010 4.540 4.550 -0.000 0.000 0.336 151 Y C 0.777 176.657 175.900 -0.033 0.000 1.263 151 Y CA -0.162 57.920 58.100 -0.031 0.000 1.547 151 Y CB -0.016 38.420 38.460 -0.041 0.000 1.272 151 Y HN 0.568 nan 8.280 nan 0.000 0.596 152 K N 1.633 122.114 120.400 0.136 0.000 2.416 152 K HA 0.383 4.703 4.320 -0.000 0.000 0.283 152 K C 0.917 177.544 176.600 0.045 0.000 1.037 152 K CA 0.956 57.279 56.287 0.060 0.000 0.995 152 K CB -0.164 32.359 32.500 0.038 0.000 0.938 152 K HN 0.855 nan 8.250 nan 0.000 0.475 153 G N 2.983 111.793 108.800 0.016 0.000 2.179 153 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.220 153 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.220 153 G C -0.139 174.721 174.900 -0.065 0.000 0.990 153 G CA 0.134 45.222 45.100 -0.020 0.000 0.646 153 G HN 0.677 nan 8.290 nan 0.000 0.517 154 K N 1.704 122.090 120.400 -0.023 0.000 2.524 154 K HA 0.275 4.595 4.320 -0.000 0.000 0.279 154 K C 0.715 177.211 176.600 -0.173 0.000 0.993 154 K CA 0.176 56.431 56.287 -0.053 0.000 1.030 154 K CB 0.248 32.739 32.500 -0.016 0.000 0.891 154 K HN 0.278 nan 8.250 nan 0.000 0.488 155 K N 4.796 125.002 120.400 -0.323 0.000 2.416 155 K HA 0.097 4.417 4.320 -0.000 0.000 0.283 155 K C -0.165 176.225 176.600 -0.351 0.000 1.037 155 K CA 0.572 56.423 56.287 -0.726 0.000 0.995 155 K CB 0.527 32.294 32.500 -1.222 0.000 0.938 155 K HN 0.539 nan 8.250 nan 0.000 0.475 156 M N 1.264 120.786 119.600 -0.130 0.000 2.569 156 M HA 0.291 4.770 4.480 -0.000 0.000 0.279 156 M C -0.748 175.639 176.300 0.145 0.000 1.253 156 M CA -0.876 54.430 55.300 0.009 0.000 0.867 156 M CB 2.228 34.836 32.600 0.014 0.000 1.727 156 M HN 0.703 nan 8.290 nan 0.000 0.467 157 A N 0.953 123.804 122.820 0.051 0.000 2.547 157 A HA 0.628 4.948 4.320 -0.000 0.000 0.233 157 A C 0.459 177.994 177.584 -0.082 0.000 1.067 157 A CA 0.985 53.048 52.037 0.043 0.000 0.763 157 A CB -0.322 18.765 19.000 0.147 0.000 1.007 157 A HN 1.115 nan 8.150 nan 0.000 0.506 158 G N -0.700 107.928 108.800 -0.287 0.000 2.337 158 G HA2 0.347 4.307 3.960 -0.000 0.000 0.298 158 G HA3 0.347 4.307 3.960 -0.000 0.000 0.298 158 G C -0.710 173.951 174.900 -0.398 0.000 1.335 158 G CA -0.409 44.295 45.100 -0.660 0.000 0.875 158 G HN 1.217 nan 8.290 nan 0.000 0.579 159 H N -0.213 118.592 119.070 -0.441 0.000 3.115 159 H HA 0.268 4.823 4.556 -0.000 0.000 0.324 159 H C -0.989 174.310 175.328 -0.048 0.000 1.007 159 H CA 1.600 57.536 56.048 -0.186 0.000 1.385 159 H CB 0.197 29.872 29.762 -0.144 0.000 1.351 159 H HN 0.664 nan 8.280 nan 0.000 0.592 160 Y N 3.600 123.760 120.300 -0.233 0.000 2.482 160 Y HA 0.393 4.943 4.550 -0.000 0.000 0.334 160 Y C -0.257 175.521 175.900 -0.202 0.000 1.091 160 Y CA 0.151 58.131 58.100 -0.200 0.000 1.027 160 Y CB 1.032 39.316 38.460 -0.293 0.000 1.306 160 Y HN 1.039 nan 8.280 nan 0.000 0.446 161 G N 2.504 111.205 108.800 -0.164 0.000 2.685 161 G HA2 0.319 4.279 3.960 -0.000 0.000 0.387 161 G HA3 0.319 4.279 3.960 -0.000 0.000 0.387 161 G C 0.219 175.056 174.900 -0.106 0.000 1.324 161 G CA 0.136 45.040 45.100 -0.327 0.000 0.878 161 G HN 2.300 nan 8.290 nan 0.000 0.527 162 A N -1.225 121.536 122.820 -0.098 0.000 2.925 162 A HA 0.207 4.527 4.320 -0.000 0.000 0.265 162 A C 0.487 178.089 177.584 0.029 0.000 1.419 162 A CA 3.088 55.114 52.037 -0.019 0.000 0.807 162 A CB -2.041 16.979 19.000 0.033 0.000 1.043 162 A HN 2.477 nan 8.150 nan 0.000 0.600 163 E N -1.628 118.578 120.200 0.011 0.000 2.445 163 E HA 0.720 5.070 4.350 -0.000 0.000 0.273 163 E C -0.132 176.471 176.600 0.005 0.000 0.961 163 E CA -0.968 55.445 56.400 0.021 0.000 0.807 163 E CB 0.467 30.193 29.700 0.043 0.000 1.362 163 E HN 0.550 nan 8.360 nan 0.000 0.453 164 R N 0.522 121.026 120.500 0.006 0.000 2.522 164 R HA 0.363 4.702 4.340 -0.000 0.000 0.284 164 R C -1.127 175.174 176.300 0.001 0.000 1.032 164 R CA -0.033 56.066 56.100 -0.001 0.000 1.049 164 R CB 0.177 30.477 30.300 0.000 0.000 0.956 164 R HN 0.417 nan 8.270 nan 0.000 0.422 165 V N 3.510 123.420 119.914 -0.007 0.000 2.733 165 V HA 0.345 4.465 4.120 -0.000 0.000 0.306 165 V C -0.765 175.322 176.094 -0.013 0.000 1.084 165 V CA -0.877 61.420 62.300 -0.005 0.000 0.905 165 V CB 2.400 34.218 31.823 -0.008 0.000 1.010 165 V HN 0.872 nan 8.190 nan 0.000 0.424 166 T N 3.748 118.296 114.554 -0.009 0.000 2.815 166 T HA 0.548 4.898 4.350 -0.000 0.000 0.289 166 T C -0.350 174.341 174.700 -0.015 0.000 1.000 166 T CA -0.382 61.709 62.100 -0.015 0.000 0.958 166 T CB 1.516 70.379 68.868 -0.009 0.000 0.944 166 T HN 0.829 nan 8.240 nan 0.000 0.442 167 V N 3.705 123.605 119.914 -0.023 0.000 2.612 167 V HA 0.772 4.892 4.120 -0.000 0.000 0.301 167 V C -0.622 175.455 176.094 -0.028 0.000 1.046 167 V CA -0.923 61.363 62.300 -0.023 0.000 0.946 167 V CB 1.394 33.201 31.823 -0.027 0.000 1.003 167 V HN 0.860 nan 8.190 nan 0.000 0.459 168 M N 3.867 123.454 119.600 -0.023 0.000 2.465 168 M HA 0.491 4.971 4.480 -0.000 0.000 0.316 168 M C 0.061 176.345 176.300 -0.025 0.000 1.121 168 M CA -0.427 54.859 55.300 -0.023 0.000 0.934 168 M CB 1.450 34.042 32.600 -0.013 0.000 1.692 168 M HN 0.966 nan 8.290 nan 0.000 0.444 169 N N 1.773 120.456 118.700 -0.029 0.000 2.729 169 N HA -0.132 4.608 4.740 -0.000 0.000 0.259 169 N C -2.118 173.369 175.510 -0.038 0.000 1.119 169 N CA -0.174 52.860 53.050 -0.027 0.000 0.679 169 N CB -0.341 38.136 38.487 -0.017 0.000 0.892 169 N HN 0.349 nan 8.380 nan 0.000 0.558 170 L N 1.395 122.585 121.223 -0.056 0.000 2.317 170 L HA 0.390 4.730 4.340 -0.000 0.000 0.281 170 L C 0.807 177.636 176.870 -0.070 0.000 1.024 170 L CA -0.171 54.630 54.840 -0.064 0.000 0.810 170 L CB 1.424 43.436 42.059 -0.079 0.000 1.240 170 L HN 0.175 nan 8.230 nan 0.000 0.427 171 E N 1.374 121.541 120.200 -0.056 0.000 2.417 171 E HA 0.098 4.448 4.350 -0.000 0.000 0.261 171 E C -0.816 175.742 176.600 -0.069 0.000 1.000 171 E CA -0.195 56.175 56.400 -0.050 0.000 0.919 171 E CB 0.855 30.533 29.700 -0.037 0.000 0.955 171 E HN 0.311 nan 8.360 nan 0.000 0.455 172 V N 6.215 126.085 119.914 -0.073 0.000 2.415 172 V HA -0.060 4.060 4.120 -0.000 0.000 0.267 172 V C 1.265 177.334 176.094 -0.042 0.000 1.042 172 V CA 0.000 62.251 62.300 -0.083 0.000 1.000 172 V CB 0.953 32.725 31.823 -0.084 0.000 1.015 172 V HN 0.603 nan 8.190 nan 0.000 0.478 173 V N 3.261 123.149 119.914 -0.043 0.000 2.331 173 V HA 0.049 4.169 4.120 -0.000 0.000 0.242 173 V C 0.794 176.881 176.094 -0.012 0.000 1.034 173 V CA 1.546 63.829 62.300 -0.027 0.000 1.027 173 V CB -0.057 31.745 31.823 -0.036 0.000 0.667 173 V HN 0.952 nan 8.190 nan 0.000 0.457 174 D N -1.752 118.641 120.400 -0.011 0.000 2.652 174 D HA 0.486 5.125 4.640 -0.000 0.000 0.285 174 D C -1.609 174.695 176.300 0.008 0.000 1.173 174 D CA -0.100 53.903 54.000 0.004 0.000 0.981 174 D CB 2.706 43.510 40.800 0.007 0.000 1.440 174 D HN 0.032 nan 8.370 nan 0.000 0.485 175 V N 0.673 120.601 119.914 0.023 0.000 2.697 175 V HA 0.523 4.643 4.120 -0.000 0.000 0.300 175 V C -1.569 174.546 176.094 0.034 0.000 1.115 175 V CA -0.647 61.673 62.300 0.034 0.000 0.912 175 V CB 1.281 33.142 31.823 0.063 0.000 1.024 175 V HN 0.404 nan 8.190 nan 0.000 0.431 176 I N 9.987 130.576 120.570 0.031 0.000 2.313 176 I HA 0.459 4.629 4.170 -0.000 0.000 0.286 176 I C -1.197 174.940 176.117 0.032 0.000 1.091 176 I CA -1.912 59.405 61.300 0.028 0.000 1.216 176 I CB 1.586 39.599 38.000 0.023 0.000 1.434 176 I HN 0.519 nan 8.210 nan 0.000 0.487 177 P HA -0.217 nan 4.420 nan 0.000 0.216 177 P C 1.434 178.749 177.300 0.025 0.000 1.150 177 P CA 1.179 64.299 63.100 0.033 0.000 0.837 177 P CB 0.568 32.286 31.700 0.029 0.000 0.786 178 E N 0.409 120.622 120.200 0.021 0.000 2.149 178 E HA -0.245 4.105 4.350 -0.000 0.000 0.215 178 E C 1.675 178.285 176.600 0.015 0.000 1.055 178 E CA 2.012 58.422 56.400 0.016 0.000 0.870 178 E CB -0.545 29.164 29.700 0.015 0.000 0.764 178 E HN 0.141 nan 8.360 nan 0.000 0.463 179 E N -1.329 118.882 120.200 0.019 0.000 2.583 179 E HA 0.194 4.544 4.350 -0.000 0.000 0.213 179 E C -0.578 176.037 176.600 0.026 0.000 0.989 179 E CA 0.131 56.542 56.400 0.018 0.000 0.991 179 E CB 0.375 30.085 29.700 0.017 0.000 1.040 179 E HN 0.265 nan 8.360 nan 0.000 0.481 180 N N 0.349 119.068 118.700 0.033 0.000 2.829 180 N HA -0.166 4.574 4.740 -0.000 0.000 0.250 180 N C -0.576 174.968 175.510 0.057 0.000 1.090 180 N CA 0.365 53.444 53.050 0.048 0.000 0.781 180 N CB -0.818 37.696 38.487 0.045 0.000 1.124 180 N HN 0.151 nan 8.380 nan 0.000 0.559 181 L N 0.464 121.713 121.223 0.043 0.000 2.543 181 L HA 0.635 4.975 4.340 -0.000 0.000 0.231 181 L C 0.537 177.426 176.870 0.032 0.000 1.194 181 L CA -0.112 54.748 54.840 0.034 0.000 0.823 181 L CB 0.283 42.355 42.059 0.022 0.000 1.374 181 L HN 0.248 nan 8.230 nan 0.000 0.507 182 L N 0.666 121.894 121.223 0.009 0.000 2.902 182 L HA 0.408 4.748 4.340 -0.000 0.000 0.261 182 L C -1.906 174.941 176.870 -0.038 0.000 0.928 182 L CA -0.217 54.615 54.840 -0.012 0.000 1.024 182 L CB 1.113 43.158 42.059 -0.024 0.000 1.629 182 L HN 0.259 nan 8.230 nan 0.000 0.478 183 L N 5.662 126.859 121.223 -0.043 0.000 2.305 183 L HA 0.870 5.210 4.340 -0.000 0.000 0.284 183 L C -0.115 176.713 176.870 -0.071 0.000 1.013 183 L CA -0.496 54.314 54.840 -0.050 0.000 0.819 183 L CB 1.869 43.907 42.059 -0.035 0.000 1.227 183 L HN 0.512 nan 8.230 nan 0.000 0.417 184 V N -0.073 119.792 119.914 -0.081 0.000 3.019 184 V HA 0.581 4.701 4.120 -0.000 0.000 0.317 184 V C -0.187 175.863 176.094 -0.073 0.000 1.094 184 V CA -1.110 61.136 62.300 -0.090 0.000 1.000 184 V CB 1.820 33.575 31.823 -0.114 0.000 1.060 184 V HN 0.661 nan 8.190 nan 0.000 0.443 185 K N 1.703 122.061 120.400 -0.069 0.000 2.219 185 K HA 0.549 4.869 4.320 -0.000 0.000 0.280 185 K C 0.630 177.195 176.600 -0.058 0.000 1.104 185 K CA 0.948 57.199 56.287 -0.061 0.000 0.925 185 K CB -0.099 32.369 32.500 -0.053 0.000 1.261 185 K HN 1.471 nan 8.250 nan 0.000 0.445 186 G N 2.740 111.505 108.800 -0.058 0.000 2.846 186 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.225 186 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.225 186 G C -0.772 174.098 174.900 -0.050 0.000 1.285 186 G CA -0.343 44.726 45.100 -0.051 0.000 1.055 186 G HN 0.717 nan 8.290 nan 0.000 0.579 187 A N -0.104 122.689 122.820 -0.045 0.000 2.354 187 A HA 0.696 5.016 4.320 -0.000 0.000 0.281 187 A C 0.068 177.624 177.584 -0.047 0.000 1.174 187 A CA 0.594 52.606 52.037 -0.042 0.000 0.828 187 A CB 1.013 19.993 19.000 -0.034 0.000 1.099 187 A HN 2.171 nan 8.150 nan 0.000 0.516 188 V N 5.878 125.762 119.914 -0.049 0.000 2.577 188 V HA 0.596 4.716 4.120 -0.000 0.000 0.303 188 V C -2.465 173.599 176.094 -0.050 0.000 1.042 188 V CA -2.090 60.178 62.300 -0.053 0.000 0.872 188 V CB 2.143 33.929 31.823 -0.062 0.000 0.998 188 V HN 0.853 nan 8.190 nan 0.000 0.423 189 P HA 0.409 nan 4.420 nan 0.000 0.271 189 P C 0.287 177.556 177.300 -0.051 0.000 1.233 189 P CA 1.374 64.446 63.100 -0.046 0.000 0.789 189 P CB 0.522 32.197 31.700 -0.040 0.000 0.951 190 G N 0.656 109.423 108.800 -0.055 0.000 2.781 190 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.683 190 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.683 190 G C -2.992 171.876 174.900 -0.053 0.000 1.390 190 G CA -0.655 44.412 45.100 -0.056 0.000 0.850 190 G HN 0.629 nan 8.290 nan 0.000 0.557 191 P HA 0.238 nan 4.420 nan 0.000 0.278 191 P C 0.096 177.373 177.300 -0.038 0.000 1.266 191 P CA -0.650 62.423 63.100 -0.045 0.000 0.807 191 P CB 0.660 32.335 31.700 -0.042 0.000 1.094 192 N N -0.540 118.141 118.700 -0.032 0.000 2.407 192 N HA 0.240 4.980 4.740 -0.000 0.000 0.250 192 N C 1.234 176.732 175.510 -0.020 0.000 1.236 192 N CA 1.054 54.089 53.050 -0.026 0.000 0.879 192 N CB -0.251 38.224 38.487 -0.020 0.000 1.088 192 N HN 0.788 nan 8.380 nan 0.000 0.450 193 G N 0.552 109.342 108.800 -0.016 0.000 2.176 193 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.253 193 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.253 193 G C 0.408 175.298 174.900 -0.017 0.000 0.979 193 G CA -0.138 44.957 45.100 -0.007 0.000 0.641 193 G HN 0.845 nan 8.290 nan 0.000 0.530 194 G N -0.521 108.260 108.800 -0.033 0.000 2.476 194 G HA2 0.624 4.584 3.960 -0.000 0.000 0.269 194 G HA3 0.624 4.584 3.960 -0.000 0.000 0.269 194 G C -0.018 174.840 174.900 -0.070 0.000 1.195 194 G CA -0.207 44.866 45.100 -0.045 0.000 0.843 194 G HN 0.994 nan 8.290 nan 0.000 0.545 195 L N 2.789 123.962 121.223 -0.082 0.000 2.319 195 L HA 0.525 4.865 4.340 -0.000 0.000 0.280 195 L C 0.461 177.252 176.870 -0.132 0.000 1.099 195 L CA -0.336 54.419 54.840 -0.142 0.000 0.828 195 L CB 0.896 42.874 42.059 -0.135 0.000 1.150 195 L HN 0.461 nan 8.230 nan 0.000 0.442 196 V N 4.194 124.009 119.914 -0.164 0.000 3.166 196 V HA 0.690 4.810 4.120 -0.000 0.000 0.317 196 V C -0.366 175.645 176.094 -0.139 0.000 1.136 196 V CA -0.838 61.386 62.300 -0.126 0.000 1.035 196 V CB 1.861 33.619 31.823 -0.108 0.000 1.110 196 V HN 0.889 nan 8.190 nan 0.000 0.450 197 I N 0.790 121.304 120.570 -0.094 0.000 2.582 197 I HA 0.814 4.984 4.170 -0.000 0.000 0.292 197 I C -1.602 174.483 176.117 -0.054 0.000 1.066 197 I CA -0.845 60.412 61.300 -0.071 0.000 1.053 197 I CB 2.290 40.263 38.000 -0.044 0.000 1.241 197 I HN 0.520 nan 8.210 nan 0.000 0.421 198 V N 6.900 126.793 119.914 -0.034 0.000 2.409 198 V HA 0.652 4.772 4.120 -0.000 0.000 0.291 198 V C -0.319 175.809 176.094 0.057 0.000 1.020 198 V CA -0.495 61.771 62.300 -0.056 0.000 0.848 198 V CB 1.495 33.230 31.823 -0.147 0.000 0.990 198 V HN 0.932 nan 8.190 nan 0.000 0.430 199 R N 2.547 123.068 120.500 0.034 0.000 2.740 199 R HA 0.645 4.985 4.340 -0.000 0.000 0.273 199 R C -0.646 175.715 176.300 0.102 0.000 0.998 199 R CA -0.967 55.200 56.100 0.113 0.000 0.900 199 R CB 1.627 31.947 30.300 0.033 0.000 1.223 199 R HN 0.609 nan 8.270 nan 0.000 0.466 200 E N 1.894 122.197 120.200 0.172 0.000 2.467 200 E HA 0.001 4.351 4.350 -0.000 0.000 0.264 200 E C -0.620 176.009 176.600 0.047 0.000 1.020 200 E CA 0.159 56.641 56.400 0.136 0.000 0.945 200 E CB 0.268 30.032 29.700 0.106 0.000 0.942 200 E HN 0.544 nan 8.360 nan 0.000 0.449 201 T N 2.766 117.337 114.554 0.028 0.000 2.616 201 T HA 0.045 4.395 4.350 -0.000 0.000 0.327 201 T C 0.419 175.127 174.700 0.014 0.000 1.049 201 T CA 0.071 62.177 62.100 0.009 0.000 1.022 201 T CB 0.101 68.970 68.868 0.003 0.000 1.009 201 T HN 0.375 nan 8.240 nan 0.000 0.535 202 K N 0.293 120.699 120.400 0.009 0.000 3.010 202 K HA 0.203 4.523 4.320 -0.000 0.000 0.211 202 K C 1.097 177.703 176.600 0.008 0.000 1.146 202 K CA -0.287 56.006 56.287 0.011 0.000 1.070 202 K CB 0.530 33.036 32.500 0.011 0.000 0.908 202 K HN 0.365 nan 8.250 nan 0.000 0.463 203 K N 0.394 120.799 120.400 0.008 0.000 2.152 203 K HA -0.087 4.232 4.320 -0.000 0.000 0.206 203 K C 1.102 177.706 176.600 0.008 0.000 1.048 203 K CA 2.009 58.300 56.287 0.006 0.000 0.933 203 K CB 0.154 32.657 32.500 0.005 0.000 0.721 203 K HN 0.139 nan 8.250 nan 0.000 0.447 204 A N -1.706 121.120 122.820 0.010 0.000 1.827 204 A HA 0.704 5.023 4.320 -0.000 0.000 0.196 204 A C 0.273 177.865 177.584 0.012 0.000 1.833 204 A CA 0.284 52.327 52.037 0.010 0.000 1.363 204 A CB 0.388 19.394 19.000 0.010 0.000 1.439 204 A HN 0.559 nan 8.150 nan 0.000 0.391 205 A N 0.000 122.829 122.820 0.014 0.000 2.254 205 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 205 A CA 0.000 nan 52.037 nan 0.000 0.836 205 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 205 A HN 0.000 nan 8.150 nan 0.000 0.486