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 3mrz_1_D 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 TKKA 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 0.000 176.220 176.300 -0.133 0.000 1.140 1 M CA 0.000 55.348 55.300 0.080 0.000 0.988 1 M CB 0.000 32.660 32.600 0.100 0.000 1.302 2 K N 1.054 121.356 120.400 -0.163 0.000 2.397 2 K HA 0.700 5.020 4.320 0.000 0.000 0.265 2 K C 0.487 176.724 176.600 -0.605 0.000 0.982 2 K CA 0.399 56.404 56.287 -0.469 0.000 0.931 2 K CB 0.494 32.885 32.500 -0.182 0.000 0.943 2 K HN 0.761 nan 8.250 nan 0.000 0.501 3 G N 0.649 108.961 108.800 -0.813 0.000 2.702 3 G HA2 0.532 4.492 3.960 0.000 0.000 0.296 3 G HA3 0.532 4.492 3.960 0.000 0.000 0.296 3 G C -2.057 172.739 174.900 -0.174 0.000 1.463 3 G CA -0.499 44.361 45.100 -0.399 0.000 0.890 3 G HN 0.435 nan 8.290 nan 0.000 0.534 4 I N 0.505 121.103 120.570 0.046 0.000 2.752 4 I HA 0.484 4.654 4.170 0.000 0.000 0.290 4 I C -1.164 175.064 176.117 0.186 0.000 1.507 4 I CA -0.785 60.590 61.300 0.125 0.000 1.038 4 I CB 1.611 39.695 38.000 0.139 0.000 1.390 4 I HN 0.574 nan 8.210 nan 0.000 0.435 5 L N 6.203 127.580 121.223 0.256 0.000 2.456 5 L HA 0.963 5.303 4.340 0.000 0.000 0.257 5 L C 0.770 177.950 176.870 0.518 0.000 1.162 5 L CA -0.173 54.858 54.840 0.318 0.000 0.808 5 L CB 0.778 43.074 42.059 0.395 0.000 1.136 5 L HN 0.865 nan 8.230 nan 0.000 0.466 6 G N -0.276 108.660 108.800 0.228 0.000 2.349 6 G HA2 0.493 4.453 3.960 0.000 0.000 0.294 6 G HA3 0.493 4.453 3.960 0.000 0.000 0.294 6 G C -1.690 173.146 174.900 -0.106 0.000 1.380 6 G CA -0.256 44.970 45.100 0.210 0.000 0.811 6 G HN 0.617 nan 8.290 nan 0.000 0.519 7 V N -2.193 117.704 119.914 -0.028 0.000 2.789 7 V HA 0.794 4.914 4.120 0.000 0.000 0.311 7 V C -0.011 176.074 176.094 -0.015 0.000 1.073 7 V CA -1.332 60.923 62.300 -0.074 0.000 0.921 7 V CB 1.740 33.501 31.823 -0.103 0.000 1.009 7 V HN 0.941 nan 8.190 nan 0.000 0.426 8 K N 2.383 122.765 120.400 -0.031 0.000 2.412 8 K HA 0.314 4.634 4.320 0.000 0.000 0.284 8 K C 0.770 177.362 176.600 -0.012 0.000 1.046 8 K CA 0.460 56.735 56.287 -0.020 0.000 0.999 8 K CB 1.420 33.901 32.500 -0.032 0.000 0.941 8 K HN 1.037 nan 8.250 nan 0.000 0.474 9 V N 1.445 121.358 119.914 -0.001 0.000 3.431 9 V HA 0.425 4.545 4.120 0.000 0.000 0.253 9 V C 0.561 176.653 176.094 -0.003 0.000 1.184 9 V CA 1.060 63.362 62.300 0.004 0.000 1.104 9 V CB -0.303 31.530 31.823 0.017 0.000 0.799 9 V HN 0.975 nan 8.190 nan 0.000 0.462 10 G N 0.505 109.300 108.800 -0.009 0.000 2.369 10 G HA2 0.376 4.336 3.960 0.000 0.000 0.295 10 G HA3 0.376 4.336 3.960 0.000 0.000 0.295 10 G C -1.093 173.797 174.900 -0.016 0.000 1.298 10 G CA -0.429 44.663 45.100 -0.013 0.000 0.940 10 G HN 1.338 nan 8.290 nan 0.000 0.536 11 M N -0.962 118.626 119.600 -0.020 0.000 2.365 11 M HA 0.795 5.275 4.480 0.000 0.000 0.288 11 M C -0.394 175.888 176.300 -0.030 0.000 1.152 11 M CA -0.317 54.968 55.300 -0.026 0.000 0.948 11 M CB 2.003 34.584 32.600 -0.031 0.000 1.729 11 M HN 1.629 nan 8.290 nan 0.000 0.487 12 T N -0.739 113.793 114.554 -0.037 0.000 2.654 12 T HA 0.810 5.160 4.350 0.000 0.000 0.289 12 T C -0.930 173.726 174.700 -0.074 0.000 1.062 12 T CA -1.140 60.931 62.100 -0.047 0.000 1.041 12 T CB 1.823 70.670 68.868 -0.035 0.000 1.417 12 T HN 1.059 nan 8.240 nan 0.000 0.510 13 R N 0.148 120.583 120.500 -0.109 0.000 2.664 13 R HA 0.770 5.110 4.340 0.000 0.000 0.286 13 R C -0.549 175.607 176.300 -0.240 0.000 0.967 13 R CA -0.950 55.042 56.100 -0.180 0.000 0.933 13 R CB 0.818 30.978 30.300 -0.233 0.000 1.146 13 R HN 0.701 nan 8.270 nan 0.000 0.468 14 I N -1.921 118.492 120.570 -0.262 0.000 3.709 14 I HA 0.632 4.802 4.170 0.000 0.000 0.274 14 I C -0.892 174.938 176.117 -0.479 0.000 1.240 14 I CA -1.446 59.713 61.300 -0.236 0.000 1.076 14 I CB 0.660 38.623 38.000 -0.062 0.000 1.389 14 I HN 0.496 nan 8.210 nan 0.000 0.529 15 F N 0.443 120.393 119.950 0.000 0.000 2.499 15 F HA 0.639 5.166 4.527 0.000 0.000 0.333 15 F C 0.892 176.693 175.800 0.001 0.000 1.138 15 F CA -0.625 57.375 58.000 0.000 0.000 0.945 15 F CB 1.667 40.667 39.000 0.001 0.000 1.181 15 F HN 0.495 nan 8.300 nan 0.000 0.435 16 R N 2.190 122.769 120.500 0.133 0.000 2.277 16 R HA -0.129 4.211 4.340 0.000 0.000 0.199 16 R C 1.548 177.902 176.300 0.090 0.000 1.020 16 R CA 2.740 58.888 56.100 0.081 0.000 0.911 16 R CB -0.297 30.033 30.300 0.049 0.000 0.725 16 R HN 0.675 nan 8.270 nan 0.000 0.483 17 D N -3.087 117.359 120.400 0.077 0.000 2.422 17 D HA 0.078 4.718 4.640 0.000 0.000 0.218 17 D C 0.157 176.493 176.300 0.059 0.000 1.047 17 D CA 0.381 54.416 54.000 0.058 0.000 0.885 17 D CB 0.428 41.251 40.800 0.038 0.000 1.035 17 D HN 0.364 nan 8.370 nan 0.000 0.502 18 D N -0.964 119.487 120.400 0.084 0.000 2.715 18 D HA 0.053 4.693 4.640 0.000 0.000 0.418 18 D C -0.463 175.912 176.300 0.126 0.000 1.290 18 D CA -0.185 53.859 54.000 0.075 0.000 1.005 18 D CB 1.089 41.908 40.800 0.033 0.000 1.631 18 D HN 0.332 nan 8.370 nan 0.000 0.375 19 R N 0.267 120.859 120.500 0.154 0.000 2.670 19 R HA 0.845 5.185 4.340 0.000 0.000 0.289 19 R C -0.472 175.922 176.300 0.157 0.000 0.965 19 R CA -0.707 55.483 56.100 0.150 0.000 0.899 19 R CB 1.740 32.083 30.300 0.072 0.000 1.173 19 R HN -0.142 nan 8.270 nan 0.000 0.456 20 A N 2.401 125.284 122.820 0.104 0.000 2.407 20 A HA 0.491 4.811 4.320 0.000 0.000 0.248 20 A C -0.494 176.998 177.584 -0.152 0.000 1.082 20 A CA -0.412 51.522 52.037 -0.172 0.000 0.785 20 A CB 0.765 19.651 19.000 -0.190 0.000 1.020 20 A HN 0.487 nan 8.150 nan 0.000 0.489 21 V N 4.506 124.282 119.914 -0.231 0.000 2.610 21 V HA 0.308 4.428 4.120 0.000 0.000 0.298 21 V C -2.658 173.345 176.094 -0.152 0.000 1.067 21 V CA -1.235 60.981 62.300 -0.139 0.000 0.894 21 V CB 2.057 33.827 31.823 -0.088 0.000 1.015 21 V HN 0.800 nan 8.190 nan 0.000 0.432 22 P HA 0.330 nan 4.420 nan 0.000 0.271 22 P C -0.916 176.338 177.300 -0.077 0.000 1.220 22 P CA 0.051 63.093 63.100 -0.097 0.000 0.768 22 P CB 0.892 32.548 31.700 -0.073 0.000 0.848 23 V N -0.153 119.718 119.914 -0.071 0.000 2.851 23 V HA 0.612 4.732 4.120 0.000 0.000 0.307 23 V C -0.408 175.659 176.094 -0.045 0.000 1.129 23 V CA -0.630 61.637 62.300 -0.055 0.000 0.932 23 V CB 1.695 33.487 31.823 -0.053 0.000 1.024 23 V HN 0.435 nan 8.190 nan 0.000 0.426 24 T N 2.821 117.352 114.554 -0.040 0.000 2.882 24 T HA 0.603 4.953 4.350 0.000 0.000 0.287 24 T C -0.395 174.291 174.700 -0.023 0.000 0.992 24 T CA -0.186 61.895 62.100 -0.032 0.000 1.076 24 T CB 1.127 69.975 68.868 -0.034 0.000 0.961 24 T HN 0.905 nan 8.240 nan 0.000 0.490 25 V N 7.177 127.082 119.914 -0.015 0.000 2.318 25 V HA 0.368 4.488 4.120 0.000 0.000 0.271 25 V C 0.180 176.278 176.094 0.007 0.000 1.030 25 V CA -0.877 61.422 62.300 -0.002 0.000 0.844 25 V CB 0.335 32.160 31.823 0.002 0.000 1.015 25 V HN 0.707 nan 8.190 nan 0.000 0.460 26 I N 5.042 125.621 120.570 0.015 0.000 2.677 26 I HA 0.439 4.609 4.170 0.000 0.000 0.305 26 I C -0.050 176.104 176.117 0.062 0.000 0.988 26 I CA -0.730 60.590 61.300 0.033 0.000 1.260 26 I CB 1.727 39.745 38.000 0.030 0.000 1.410 26 I HN 0.444 nan 8.210 nan 0.000 0.523 27 L N 3.713 124.994 121.223 0.096 0.000 2.388 27 L HA 0.520 4.860 4.340 0.000 0.000 0.267 27 L C -0.201 176.802 176.870 0.222 0.000 0.995 27 L CA -0.452 54.467 54.840 0.132 0.000 0.864 27 L CB 1.209 43.345 42.059 0.128 0.000 1.216 27 L HN 0.740 nan 8.230 nan 0.000 0.430 28 A N 4.157 127.079 122.820 0.169 0.000 3.016 28 A HA 0.577 4.897 4.320 0.000 0.000 0.303 28 A C 0.714 178.300 177.584 0.005 0.000 1.507 28 A CA -0.111 52.030 52.037 0.173 0.000 1.196 28 A CB -0.158 18.941 19.000 0.166 0.000 1.169 28 A HN 0.731 nan 8.150 nan 0.000 0.544 29 G N 1.634 110.351 108.800 -0.138 0.000 2.732 29 G HA2 0.399 4.359 3.960 0.000 0.000 0.244 29 G HA3 0.399 4.359 3.960 0.000 0.000 0.244 29 G C -2.592 172.074 174.900 -0.390 0.000 1.226 29 G CA -0.974 43.939 45.100 -0.311 0.000 0.860 29 G HN 0.417 nan 8.290 nan 0.000 0.583 30 P HA 0.150 nan 4.420 nan 0.000 0.261 30 P C -0.450 176.707 177.300 -0.238 0.000 1.203 30 P CA -0.019 62.968 63.100 -0.188 0.000 0.767 30 P CB 0.346 31.973 31.700 -0.122 0.000 0.785 31 C N 7.778 126.985 119.300 -0.156 0.000 2.225 31 C HA 0.325 4.785 4.460 0.000 0.000 0.323 31 C C -2.089 172.902 174.990 0.003 0.000 1.164 31 C CA -1.763 57.206 59.018 -0.083 0.000 1.565 31 C CB 0.282 28.020 27.740 -0.003 0.000 2.124 31 C HN 0.474 nan 8.230 nan 0.000 0.461 32 P HA 0.061 nan 4.420 nan 0.000 0.271 32 P C 0.132 177.474 177.300 0.071 0.000 1.220 32 P CA 0.126 63.252 63.100 0.043 0.000 0.768 32 P CB 0.559 32.294 31.700 0.060 0.000 0.848 33 V N 5.111 125.055 119.914 0.051 0.000 2.673 33 V HA -0.043 4.077 4.120 0.000 0.000 0.303 33 V C 0.905 177.035 176.094 0.060 0.000 1.046 33 V CA 0.755 63.085 62.300 0.050 0.000 1.126 33 V CB 0.537 32.365 31.823 0.009 0.000 0.934 33 V HN 0.363 nan 8.190 nan 0.000 0.487 34 V N 5.052 125.010 119.914 0.072 0.000 3.307 34 V HA 0.296 4.416 4.120 0.000 0.000 0.244 34 V C 0.515 176.629 176.094 0.033 0.000 1.196 34 V CA 0.865 63.212 62.300 0.079 0.000 1.132 34 V CB 0.032 31.930 31.823 0.126 0.000 0.875 34 V HN 0.947 nan 8.190 nan 0.000 0.468 35 Q N 0.786 120.607 119.800 0.036 0.000 2.536 35 Q HA 0.300 4.640 4.340 0.000 0.000 0.231 35 Q C -1.138 174.857 176.000 -0.008 0.000 0.811 35 Q CA -0.382 55.420 55.803 -0.002 0.000 0.966 35 Q CB 1.248 30.003 28.738 0.029 0.000 1.512 35 Q HN 0.411 nan 8.270 nan 0.000 0.456 36 R N 3.271 123.747 120.500 -0.040 0.000 2.325 36 R HA 0.293 4.633 4.340 0.000 0.000 0.323 36 R C -0.424 175.825 176.300 -0.085 0.000 1.177 36 R CA -0.166 55.899 56.100 -0.059 0.000 1.018 36 R CB 0.466 30.722 30.300 -0.074 0.000 1.070 36 R HN 0.275 nan 8.270 nan 0.000 0.495 37 R N 1.975 122.408 120.500 -0.111 0.000 2.210 37 R HA 0.066 4.406 4.340 0.000 0.000 0.338 37 R C 0.497 176.654 176.300 -0.238 0.000 1.062 37 R CA -0.133 55.846 56.100 -0.202 0.000 0.902 37 R CB 0.669 30.777 30.300 -0.320 0.000 1.050 37 R HN 0.541 nan 8.270 nan 0.000 0.461 38 T N -0.291 114.158 114.554 -0.175 0.000 2.847 38 T HA 0.229 4.579 4.350 0.000 0.000 0.279 38 T C -1.446 173.160 174.700 -0.158 0.000 0.984 38 T CA -1.802 60.215 62.100 -0.139 0.000 0.988 38 T CB 1.323 70.138 68.868 -0.088 0.000 1.040 38 T HN 0.262 nan 8.240 nan 0.000 0.528 39 P HA -0.090 nan 4.420 nan 0.000 0.222 39 P C 1.004 178.272 177.300 -0.052 0.000 1.147 39 P CA 1.085 64.147 63.100 -0.063 0.000 0.790 39 P CB 0.138 31.828 31.700 -0.016 0.000 0.780 40 E N 1.045 121.213 120.200 -0.054 0.000 2.017 40 E HA -0.158 4.192 4.350 0.000 0.000 0.193 40 E C 1.993 178.565 176.600 -0.047 0.000 0.997 40 E CA 1.221 57.596 56.400 -0.041 0.000 0.804 40 E CB -0.437 29.239 29.700 -0.039 0.000 0.757 40 E HN 0.344 nan 8.360 nan 0.000 0.448 41 K N 0.284 120.643 120.400 -0.069 0.000 2.217 41 K HA -0.055 4.265 4.320 0.000 0.000 0.202 41 K C 0.611 177.167 176.600 -0.073 0.000 1.051 41 K CA 1.338 57.585 56.287 -0.068 0.000 0.952 41 K CB 0.151 32.603 32.500 -0.080 0.000 0.736 41 K HN 0.085 nan 8.250 nan 0.000 0.453 42 D N -2.225 118.108 120.400 -0.112 0.000 3.041 42 D HA 0.183 4.823 4.640 0.000 0.000 0.201 42 D C 0.692 176.974 176.300 -0.029 0.000 1.432 42 D CA 0.444 54.385 54.000 -0.100 0.000 1.469 42 D CB 0.626 41.256 40.800 -0.284 0.000 1.051 42 D HN 0.112 nan 8.370 nan 0.000 0.203 43 G N -0.822 107.952 108.800 -0.043 0.000 4.755 43 G HA2 0.248 4.208 3.960 0.000 0.000 0.220 43 G HA3 0.248 4.208 3.960 0.000 0.000 0.220 43 G C -1.121 173.903 174.900 0.206 0.000 0.675 43 G CA -0.125 45.032 45.100 0.095 0.000 1.040 43 G HN 0.324 nan 8.290 nan 0.000 0.727 44 Y N -1.124 119.185 120.300 0.015 0.000 2.620 44 Y HA 0.671 5.221 4.550 0.000 0.000 0.331 44 Y C -0.363 175.551 175.900 0.023 0.000 1.173 44 Y CA -1.051 57.062 58.100 0.021 0.000 1.076 44 Y CB 0.237 38.712 38.460 0.024 0.000 1.336 44 Y HN 0.274 nan 8.280 nan 0.000 0.459 45 T N 0.672 115.291 114.554 0.110 0.000 2.889 45 T HA 0.939 5.289 4.350 0.000 0.000 0.291 45 T C -0.015 174.784 174.700 0.164 0.000 0.995 45 T CA 0.333 62.457 62.100 0.040 0.000 1.092 45 T CB 1.258 70.156 68.868 0.050 0.000 0.954 45 T HN 1.900 nan 8.240 nan 0.000 0.506 46 A N 1.532 124.404 122.820 0.087 0.000 2.415 46 A HA 0.658 4.978 4.320 0.000 0.000 0.294 46 A C -1.632 176.014 177.584 0.103 0.000 1.019 46 A CA -0.894 51.252 52.037 0.181 0.000 0.603 46 A CB 0.798 20.003 19.000 0.341 0.000 1.382 46 A HN 1.117 nan 8.150 nan 0.000 0.483 47 V N 0.833 120.843 119.914 0.160 0.000 2.777 47 V HA 0.388 4.508 4.120 0.000 0.000 0.306 47 V C -0.578 175.601 176.094 0.143 0.000 1.112 47 V CA -0.424 61.943 62.300 0.112 0.000 0.917 47 V CB 1.878 33.750 31.823 0.083 0.000 1.018 47 V HN 0.852 nan 8.190 nan 0.000 0.426 48 Q N 4.114 123.981 119.800 0.111 0.000 2.307 48 Q HA 0.413 4.753 4.340 0.000 0.000 0.259 48 Q C -1.266 174.807 176.000 0.122 0.000 0.998 48 Q CA -0.397 55.475 55.803 0.114 0.000 0.923 48 Q CB 1.067 29.868 28.738 0.105 0.000 1.196 48 Q HN 0.379 nan 8.270 nan 0.000 0.416 49 L N 3.161 124.469 121.223 0.141 0.000 2.280 49 L HA 0.426 4.766 4.340 0.000 0.000 0.287 49 L C 0.849 177.825 176.870 0.176 0.000 1.023 49 L CA 0.088 55.020 54.840 0.153 0.000 0.819 49 L CB 0.733 42.895 42.059 0.173 0.000 1.212 49 L HN 0.667 nan 8.230 nan 0.000 0.420 50 G N 1.749 110.656 108.800 0.178 0.000 2.570 50 G HA2 0.333 4.293 3.960 0.000 0.000 0.276 50 G HA3 0.333 4.293 3.960 0.000 0.000 0.276 50 G C -0.524 174.534 174.900 0.262 0.000 1.346 50 G CA 0.218 45.456 45.100 0.230 0.000 1.034 50 G HN 0.479 nan 8.290 nan 0.000 0.512 51 F N -2.016 117.993 119.950 0.097 0.000 2.112 51 F HA 0.421 4.948 4.527 0.000 0.000 0.219 51 F C -0.310 175.518 175.800 0.047 0.000 1.309 51 F CA -0.640 57.399 58.000 0.065 0.000 1.157 51 F CB -0.364 38.669 39.000 0.056 0.000 2.071 51 F HN 0.293 nan 8.300 nan 0.000 0.120 52 L N 3.659 125.218 121.223 0.560 0.000 2.499 52 L HA 0.195 4.535 4.340 0.000 0.000 0.281 52 L C -2.230 174.716 176.870 0.127 0.000 1.234 52 L CA -1.209 53.813 54.840 0.304 0.000 0.839 52 L CB -0.898 41.326 42.059 0.275 0.000 1.104 52 L HN 0.155 nan 8.230 nan 0.000 0.500 53 P HA 0.081 nan 4.420 nan 0.000 0.273 53 P C -0.957 176.339 177.300 -0.007 0.000 1.250 53 P CA -0.337 62.763 63.100 0.001 0.000 0.793 53 P CB 0.792 32.488 31.700 -0.007 0.000 1.011 54 Q N 0.177 119.947 119.800 -0.050 0.000 2.377 54 Q HA 0.257 4.597 4.340 0.000 0.000 0.279 54 Q C -0.860 175.106 176.000 -0.057 0.000 1.049 54 Q CA -0.698 55.075 55.803 -0.049 0.000 0.825 54 Q CB 1.754 30.448 28.738 -0.072 0.000 1.401 54 Q HN 0.353 nan 8.270 nan 0.000 0.404 55 N N 2.992 121.672 118.700 -0.034 0.000 2.427 55 N HA 0.088 4.828 4.740 0.000 0.000 0.269 55 N C -1.872 173.615 175.510 -0.038 0.000 1.235 55 N CA -0.929 52.103 53.050 -0.030 0.000 0.934 55 N CB 0.505 38.983 38.487 -0.015 0.000 1.121 55 N HN 0.161 nan 8.380 nan 0.000 0.480 56 P HA -0.208 nan 4.420 nan 0.000 0.220 56 P C 1.091 178.378 177.300 -0.021 0.000 1.144 56 P CA 1.529 64.598 63.100 -0.051 0.000 0.800 56 P CB 0.334 32.007 31.700 -0.045 0.000 0.772 57 K N -0.659 119.734 120.400 -0.013 0.000 2.155 57 K HA -0.082 4.238 4.320 0.000 0.000 0.203 57 K C 2.135 178.738 176.600 0.006 0.000 1.052 57 K CA 1.176 57.462 56.287 -0.001 0.000 0.948 57 K CB -0.714 31.785 32.500 -0.001 0.000 0.728 57 K HN -0.166 nan 8.250 nan 0.000 0.448 58 R N 0.861 121.363 120.500 0.003 0.000 2.148 58 R HA 0.076 4.416 4.340 0.000 0.000 0.223 58 R C 0.522 176.838 176.300 0.026 0.000 1.088 58 R CA 0.858 56.965 56.100 0.012 0.000 0.985 58 R CB -0.067 30.238 30.300 0.009 0.000 0.880 58 R HN 0.172 nan 8.270 nan 0.000 0.451 59 V N 1.843 121.773 119.914 0.026 0.000 3.140 59 V HA 0.085 4.205 4.120 0.000 0.000 0.379 59 V C 1.143 177.280 176.094 0.072 0.000 1.296 59 V CA -0.030 62.308 62.300 0.063 0.000 1.351 59 V CB -0.140 31.717 31.823 0.057 0.000 1.311 59 V HN 0.301 nan 8.190 nan 0.000 0.508 60 N N 1.609 120.339 118.700 0.050 0.000 2.520 60 N HA -0.065 4.675 4.740 0.000 0.000 0.185 60 N C 1.111 176.656 175.510 0.058 0.000 1.068 60 N CA 0.381 53.459 53.050 0.047 0.000 0.911 60 N CB 0.084 38.590 38.487 0.031 0.000 0.961 60 N HN 0.550 nan 8.380 nan 0.000 0.446 61 R N 0.400 120.940 120.500 0.067 0.000 2.873 61 R HA -0.048 4.292 4.340 0.000 0.000 0.267 61 R C -1.363 174.983 176.300 0.077 0.000 1.009 61 R CA -0.861 55.277 56.100 0.063 0.000 1.152 61 R CB -0.114 30.223 30.300 0.062 0.000 1.047 61 R HN 0.051 nan 8.270 nan 0.000 0.470 62 P HA -0.137 nan 4.420 nan 0.000 0.224 62 P C 0.693 178.045 177.300 0.087 0.000 1.142 62 P CA 1.119 64.257 63.100 0.063 0.000 0.778 62 P CB 0.048 31.774 31.700 0.043 0.000 0.764 63 L N -0.888 120.388 121.223 0.088 0.000 2.189 63 L HA -0.235 4.105 4.340 0.000 0.000 0.214 63 L C 2.434 179.463 176.870 0.264 0.000 1.097 63 L CA 1.373 56.263 54.840 0.084 0.000 0.764 63 L CB -0.799 41.335 42.059 0.124 0.000 0.900 63 L HN -0.042 nan 8.230 nan 0.000 0.436 64 K N 0.806 121.377 120.400 0.285 0.000 2.074 64 K HA -0.148 4.172 4.320 0.000 0.000 0.209 64 K C 1.970 178.707 176.600 0.228 0.000 1.048 64 K CA 1.602 58.064 56.287 0.292 0.000 0.926 64 K CB -0.686 31.907 32.500 0.155 0.000 0.713 64 K HN 0.271 nan 8.250 nan 0.000 0.444 65 G N -0.756 108.132 108.800 0.146 0.000 2.408 65 G HA2 -0.263 3.697 3.960 0.000 0.000 0.217 65 G HA3 -0.263 3.697 3.960 0.000 0.000 0.217 65 G C 1.550 176.494 174.900 0.073 0.000 1.150 65 G CA 0.814 45.969 45.100 0.092 0.000 0.776 65 G HN 0.429 nan 8.290 nan 0.000 0.542 66 H N -0.231 118.817 119.070 -0.037 0.000 2.423 66 H HA 0.034 4.590 4.556 0.000 0.000 0.297 66 H C 2.134 177.361 175.328 -0.168 0.000 1.075 66 H CA 0.961 56.923 56.048 -0.144 0.000 1.342 66 H CB -0.069 29.535 29.762 -0.264 0.000 1.395 66 H HN 0.430 nan 8.280 nan 0.000 0.530 67 F N 0.278 120.318 119.950 0.150 0.000 2.163 67 F HA -0.026 4.501 4.527 0.000 0.000 0.297 67 F C 2.883 178.702 175.800 0.032 0.000 1.094 67 F CA 0.794 58.850 58.000 0.094 0.000 1.290 67 F CB -0.173 38.873 39.000 0.077 0.000 1.017 67 F HN 0.165 nan 8.300 nan 0.000 0.483 68 A N -0.445 122.494 122.820 0.199 0.000 2.015 68 A HA -0.154 4.166 4.320 0.000 0.000 0.219 68 A C 2.174 179.778 177.584 0.034 0.000 1.163 68 A CA 1.036 53.132 52.037 0.100 0.000 0.646 68 A CB -0.499 18.547 19.000 0.078 0.000 0.806 68 A HN 0.104 nan 8.150 nan 0.000 0.448 69 K N -0.176 120.215 120.400 -0.015 0.000 2.360 69 K HA -0.029 4.291 4.320 0.000 0.000 0.201 69 K C 1.261 177.822 176.600 -0.065 0.000 1.046 69 K CA 1.214 57.454 56.287 -0.078 0.000 0.945 69 K CB -0.170 32.215 32.500 -0.193 0.000 0.750 69 K HN 0.454 nan 8.250 nan 0.000 0.464 70 A N -0.922 121.884 122.820 -0.024 0.000 2.551 70 A HA 0.325 4.646 4.320 0.000 0.000 0.252 70 A C 0.555 178.158 177.584 0.031 0.000 1.199 70 A CA 0.575 52.610 52.037 -0.005 0.000 0.972 70 A CB 0.543 19.542 19.000 -0.002 0.000 1.153 70 A HN 0.197 nan 8.150 nan 0.000 0.559 71 G N 0.047 108.878 108.800 0.052 0.000 2.438 71 G HA2 0.057 4.017 3.960 0.000 0.000 0.272 71 G HA3 0.057 4.017 3.960 0.000 0.000 0.272 71 G C -0.405 174.534 174.900 0.065 0.000 0.991 71 G CA 0.374 45.506 45.100 0.054 0.000 1.348 71 G HN 1.180 nan 8.290 nan 0.000 0.483 72 V N 1.105 121.082 119.914 0.104 0.000 3.087 72 V HA 0.575 4.695 4.120 0.000 0.000 0.306 72 V C 0.284 176.398 176.094 0.033 0.000 1.187 72 V CA -0.843 61.512 62.300 0.092 0.000 0.999 72 V CB 2.049 33.967 31.823 0.159 0.000 1.049 72 V HN 0.891 nan 8.190 nan 0.000 0.431 73 E N 5.351 125.535 120.200 -0.027 0.000 2.502 73 E HA 0.091 4.441 4.350 0.000 0.000 0.261 73 E C -2.285 174.138 176.600 -0.295 0.000 0.974 73 E CA -0.772 55.556 56.400 -0.119 0.000 0.936 73 E CB 0.691 30.343 29.700 -0.080 0.000 0.926 73 E HN 0.429 nan 8.360 nan 0.000 0.459 74 P HA -0.040 nan 4.420 nan 0.000 0.264 74 P C -0.303 176.644 177.300 -0.588 0.000 1.229 74 P CA -0.064 62.352 63.100 -1.140 0.000 0.780 74 P CB 0.301 31.560 31.700 -0.735 0.000 0.808 75 V N 2.376 122.060 119.914 -0.383 0.000 3.170 75 V HA 0.361 4.481 4.120 0.000 0.000 0.309 75 V C 1.768 177.946 176.094 0.141 0.000 1.071 75 V CA -0.409 61.930 62.300 0.064 0.000 1.063 75 V CB 1.166 33.151 31.823 0.271 0.000 1.123 75 V HN 0.443 nan 8.190 nan 0.000 0.464 76 R N 0.775 121.368 120.500 0.155 0.000 2.090 76 R HA 0.425 4.765 4.340 0.000 0.000 0.219 76 R C 0.295 176.677 176.300 0.137 0.000 1.100 76 R CA 0.670 56.846 56.100 0.127 0.000 0.991 76 R CB 0.118 30.473 30.300 0.091 0.000 0.893 76 R HN 0.807 nan 8.270 nan 0.000 0.443 77 I N 1.571 122.235 120.570 0.158 0.000 2.934 77 I HA 0.357 4.527 4.170 0.000 0.000 0.306 77 I C -1.233 174.976 176.117 0.154 0.000 1.110 77 I CA -1.459 59.907 61.300 0.111 0.000 1.019 77 I CB 2.509 40.525 38.000 0.026 0.000 1.227 77 I HN 0.066 nan 8.210 nan 0.000 0.434 78 L N 1.590 122.873 121.223 0.099 0.000 2.565 78 L HA 0.787 5.127 4.340 0.000 0.000 0.261 78 L C -1.365 175.544 176.870 0.065 0.000 0.932 78 L CA -0.698 54.203 54.840 0.102 0.000 0.878 78 L CB 2.108 44.213 42.059 0.077 0.000 1.333 78 L HN 0.555 nan 8.230 nan 0.000 0.409 79 R N 1.131 121.684 120.500 0.087 0.000 2.808 79 R HA 0.595 4.935 4.340 0.000 0.000 0.272 79 R C -0.971 175.389 176.300 0.100 0.000 0.995 79 R CA -0.652 55.492 56.100 0.073 0.000 0.917 79 R CB 2.120 32.454 30.300 0.057 0.000 1.217 79 R HN 0.744 nan 8.270 nan 0.000 0.471 80 E N 1.427 121.686 120.200 0.100 0.000 2.312 80 E HA 0.432 4.782 4.350 0.000 0.000 0.259 80 E C -0.291 176.392 176.600 0.138 0.000 1.122 80 E CA -0.567 55.916 56.400 0.138 0.000 0.922 80 E CB 0.980 30.779 29.700 0.166 0.000 1.109 80 E HN 0.184 nan 8.360 nan 0.000 0.442 81 I N 2.149 122.833 120.570 0.189 0.000 2.497 81 I HA 0.205 4.375 4.170 0.000 0.000 0.284 81 I C -0.257 175.994 176.117 0.223 0.000 1.060 81 I CA -0.744 60.660 61.300 0.174 0.000 1.071 81 I CB 1.222 39.331 38.000 0.182 0.000 1.216 81 I HN 0.420 nan 8.210 nan 0.000 0.442 82 R N 5.533 126.128 120.500 0.157 0.000 2.570 82 R HA 0.090 4.430 4.340 0.000 0.000 0.277 82 R C -0.390 176.025 176.300 0.193 0.000 1.039 82 R CA 0.695 56.898 56.100 0.172 0.000 1.065 82 R CB 0.010 30.365 30.300 0.092 0.000 0.964 82 R HN 0.569 nan 8.270 nan 0.000 0.428 83 D N 2.962 123.483 120.400 0.203 0.000 2.927 83 D HA -0.286 4.354 4.640 0.000 0.000 0.236 83 D C -1.142 175.316 176.300 0.263 0.000 1.163 83 D CA 1.633 55.740 54.000 0.179 0.000 0.801 83 D CB -1.110 39.769 40.800 0.132 0.000 0.975 83 D HN 0.515 nan 8.370 nan 0.000 0.413 84 F N 1.297 121.276 119.950 0.048 0.000 3.596 84 F HA 0.138 4.665 4.527 0.000 0.000 0.407 84 F C -1.365 174.448 175.800 0.022 0.000 1.168 84 F CA -0.829 57.192 58.000 0.034 0.000 1.405 84 F CB 0.711 39.735 39.000 0.041 0.000 2.272 84 F HN -0.083 nan 8.300 nan 0.000 0.758 85 N N 6.958 125.450 118.700 -0.348 0.000 2.558 85 N HA 0.407 5.147 4.740 0.000 0.000 0.242 85 N C -2.202 173.020 175.510 -0.480 0.000 0.979 85 N CA -1.445 51.357 53.050 -0.414 0.000 0.931 85 N CB 1.550 39.923 38.487 -0.189 0.000 1.122 85 N HN 0.374 nan 8.380 nan 0.000 0.508 86 P HA 0.223 nan 4.420 nan 0.000 0.223 86 P C -0.556 176.612 177.300 -0.220 0.000 1.128 86 P CA 0.572 63.402 63.100 -0.450 0.000 0.664 86 P CB 0.386 31.796 31.700 -0.484 0.000 0.973 87 E N -3.525 116.577 120.200 -0.163 0.000 2.415 87 E HA 0.441 4.791 4.350 0.000 0.000 0.271 87 E C 0.125 176.680 176.600 -0.075 0.000 1.094 87 E CA -0.666 55.676 56.400 -0.098 0.000 0.881 87 E CB -0.027 29.633 29.700 -0.068 0.000 1.581 87 E HN 0.460 nan 8.360 nan 0.000 0.460 88 G N 0.861 109.629 108.800 -0.053 0.000 2.602 88 G HA2 -0.320 3.640 3.960 0.000 0.000 0.306 88 G HA3 -0.320 3.640 3.960 0.000 0.000 0.306 88 G C -0.005 174.872 174.900 -0.039 0.000 1.301 88 G CA 1.000 46.077 45.100 -0.039 0.000 0.974 88 G HN 0.682 nan 8.290 nan 0.000 0.547 89 D N -0.077 120.307 120.400 -0.027 0.000 2.514 89 D HA 0.286 4.926 4.640 0.000 0.000 0.225 89 D C 0.863 177.158 176.300 -0.009 0.000 1.159 89 D CA 1.289 55.278 54.000 -0.018 0.000 0.823 89 D CB 0.771 41.565 40.800 -0.011 0.000 1.097 89 D HN 0.908 nan 8.370 nan 0.000 0.519 90 T N -0.961 113.586 114.554 -0.012 0.000 3.032 90 T HA 0.551 4.901 4.350 0.000 0.000 0.312 90 T C -0.052 174.645 174.700 -0.004 0.000 1.078 90 T CA -0.928 61.168 62.100 -0.007 0.000 1.028 90 T CB 2.157 71.014 68.868 -0.018 0.000 1.091 90 T HN -0.112 nan 8.240 nan 0.000 0.457 91 V N 0.740 120.664 119.914 0.015 0.000 2.904 91 V HA 0.953 5.073 4.120 0.000 0.000 0.305 91 V C -0.175 175.909 176.094 -0.017 0.000 1.067 91 V CA -0.414 61.901 62.300 0.024 0.000 1.044 91 V CB 0.999 32.880 31.823 0.097 0.000 1.050 91 V HN 1.209 nan 8.190 nan 0.000 0.475 92 T N 0.596 115.127 114.554 -0.039 0.000 2.816 92 T HA 0.415 4.765 4.350 0.000 0.000 0.299 92 T C 0.767 175.433 174.700 -0.057 0.000 1.230 92 T CA 0.018 62.093 62.100 -0.042 0.000 1.007 92 T CB 1.402 70.250 68.868 -0.033 0.000 1.289 92 T HN 1.319 nan 8.240 nan 0.000 0.508 93 V N -0.614 119.295 119.914 -0.009 0.000 3.186 93 V HA -0.065 4.055 4.120 0.000 0.000 0.270 93 V C 1.758 177.860 176.094 0.013 0.000 1.149 93 V CA 1.220 63.544 62.300 0.040 0.000 1.160 93 V CB -0.952 30.917 31.823 0.077 0.000 0.758 93 V HN 0.742 nan 8.190 nan 0.000 0.516 94 E N 1.038 121.224 120.200 -0.024 0.000 2.268 94 E HA -0.079 4.271 4.350 0.000 0.000 0.195 94 E C 2.121 178.683 176.600 -0.064 0.000 0.995 94 E CA 1.435 57.822 56.400 -0.023 0.000 0.836 94 E CB -0.347 29.340 29.700 -0.022 0.000 0.763 94 E HN 0.692 nan 8.360 nan 0.000 0.491 95 I N 0.027 120.492 120.570 -0.174 0.000 2.286 95 I HA -0.191 3.979 4.170 0.000 0.000 0.248 95 I C 0.735 176.649 176.117 -0.337 0.000 1.115 95 I CA 0.898 62.002 61.300 -0.327 0.000 1.392 95 I CB -0.156 37.488 38.000 -0.593 0.000 1.065 95 I HN -0.090 nan 8.210 nan 0.000 0.418 96 F N 1.716 121.675 119.950 0.015 0.000 2.404 96 F HA 0.312 4.839 4.527 0.000 0.000 0.354 96 F C 0.589 176.395 175.800 0.010 0.000 1.122 96 F CA -0.742 57.263 58.000 0.008 0.000 1.080 96 F CB 0.837 39.837 39.000 0.001 0.000 1.131 96 F HN -0.157 nan 8.300 nan 0.000 0.471 97 K N 5.408 125.927 120.400 0.198 0.000 2.172 97 K HA 0.392 4.712 4.320 0.000 0.000 0.276 97 K C -2.656 174.002 176.600 0.096 0.000 1.013 97 K CA -1.868 54.487 56.287 0.114 0.000 0.913 97 K CB 1.123 33.670 32.500 0.079 0.000 1.055 97 K HN 0.182 nan 8.250 nan 0.000 0.461 98 P HA -0.010 nan 4.420 nan 0.000 0.261 98 P C 0.214 177.533 177.300 0.031 0.000 1.183 98 P CA 0.826 63.951 63.100 0.042 0.000 0.761 98 P CB 0.691 32.412 31.700 0.035 0.000 0.785 99 G N 2.373 111.183 108.800 0.017 0.000 2.436 99 G HA2 -0.171 3.789 3.960 0.000 0.000 0.204 99 G HA3 -0.171 3.789 3.960 0.000 0.000 0.204 99 G C -0.021 174.883 174.900 0.006 0.000 1.026 99 G CA -0.488 44.619 45.100 0.011 0.000 0.658 99 G HN 0.528 nan 8.290 nan 0.000 0.499 100 E N 1.480 121.690 120.200 0.017 0.000 2.392 100 E HA 0.424 4.774 4.350 0.000 0.000 0.264 100 E C 0.447 177.021 176.600 -0.042 0.000 1.024 100 E CA 0.016 56.423 56.400 0.012 0.000 0.903 100 E CB 0.655 30.395 29.700 0.066 0.000 0.963 100 E HN 0.339 nan 8.360 nan 0.000 0.432 101 R N 1.094 121.565 120.500 -0.048 0.000 2.486 101 R HA 0.435 4.775 4.340 0.000 0.000 0.286 101 R C -0.434 175.790 176.300 -0.127 0.000 0.999 101 R CA -0.633 55.418 56.100 -0.083 0.000 0.993 101 R CB 1.246 31.514 30.300 -0.053 0.000 1.084 101 R HN 0.352 nan 8.270 nan 0.000 0.487 102 V N -1.537 118.272 119.914 -0.176 0.000 3.007 102 V HA 0.461 4.581 4.120 0.000 0.000 0.311 102 V C -1.099 174.905 176.094 -0.151 0.000 1.120 102 V CA -1.239 60.924 62.300 -0.228 0.000 0.980 102 V CB 2.458 34.001 31.823 -0.467 0.000 1.033 102 V HN 0.540 nan 8.190 nan 0.000 0.429 103 D N 2.028 122.358 120.400 -0.117 0.000 2.232 103 D HA 0.593 5.233 4.640 0.000 0.000 0.242 103 D C -0.531 175.721 176.300 -0.080 0.000 1.093 103 D CA -0.001 53.952 54.000 -0.079 0.000 0.845 103 D CB 1.973 42.744 40.800 -0.049 0.000 1.124 103 D HN 0.521 nan 8.370 nan 0.000 0.467 104 V N 2.862 122.735 119.914 -0.069 0.000 2.378 104 V HA 0.294 4.414 4.120 0.000 0.000 0.288 104 V C 0.314 176.383 176.094 -0.042 0.000 1.016 104 V CA -0.541 61.724 62.300 -0.058 0.000 0.840 104 V CB 1.711 33.496 31.823 -0.063 0.000 0.994 104 V HN 0.476 nan 8.190 nan 0.000 0.431 105 T N 3.849 118.383 114.554 -0.032 0.000 2.837 105 T HA 0.773 5.123 4.350 0.000 0.000 0.285 105 T C 0.404 175.085 174.700 -0.033 0.000 0.984 105 T CA -0.176 61.907 62.100 -0.029 0.000 1.049 105 T CB 1.665 70.521 68.868 -0.021 0.000 0.947 105 T HN 1.005 nan 8.240 nan 0.000 0.472 106 G N 0.783 109.561 108.800 -0.037 0.000 2.645 106 G HA2 0.559 4.519 3.960 0.000 0.000 0.292 106 G HA3 0.559 4.519 3.960 0.000 0.000 0.292 106 G C -1.220 173.652 174.900 -0.048 0.000 1.415 106 G CA -0.725 44.348 45.100 -0.044 0.000 0.785 106 G HN 0.544 nan 8.290 nan 0.000 0.483 107 T N 1.644 116.166 114.554 -0.054 0.000 2.781 107 T HA 0.518 4.868 4.350 0.000 0.000 0.305 107 T C 0.883 175.539 174.700 -0.073 0.000 1.001 107 T CA -0.150 61.916 62.100 -0.058 0.000 0.950 107 T CB 0.616 69.453 68.868 -0.051 0.000 0.955 107 T HN 0.947 nan 8.240 nan 0.000 0.471 108 S N 3.727 119.372 115.700 -0.091 0.000 2.572 108 S HA 0.170 4.640 4.470 0.000 0.000 0.267 108 S C 0.213 174.733 174.600 -0.134 0.000 1.361 108 S CA -0.605 57.523 58.200 -0.120 0.000 1.009 108 S CB 0.332 63.436 63.200 -0.160 0.000 0.888 108 S HN 0.568 nan 8.310 nan 0.000 0.553 109 K N 0.638 120.950 120.400 -0.146 0.000 2.326 109 K HA 0.305 4.625 4.320 0.000 0.000 0.275 109 K C 0.660 177.145 176.600 -0.191 0.000 1.018 109 K CA 0.232 56.435 56.287 -0.139 0.000 0.962 109 K CB 0.288 32.715 32.500 -0.120 0.000 0.953 109 K HN 0.774 nan 8.250 nan 0.000 0.475 110 G N 2.295 111.009 108.800 -0.143 0.000 2.365 110 G HA2 0.047 4.007 3.960 0.000 0.000 0.293 110 G HA3 0.047 4.007 3.960 0.000 0.000 0.293 110 G C 0.268 175.073 174.900 -0.157 0.000 1.128 110 G CA -0.491 44.516 45.100 -0.154 0.000 0.971 110 G HN 0.629 nan 8.290 nan 0.000 0.422 111 R N 2.537 122.889 120.500 -0.246 0.000 2.393 111 R HA 0.270 4.611 4.340 0.000 0.000 0.244 111 R C 1.617 177.859 176.300 -0.097 0.000 0.920 111 R CA 0.194 56.193 56.100 -0.169 0.000 1.076 111 R CB 0.323 30.498 30.300 -0.209 0.000 1.119 111 R HN 0.816 nan 8.270 nan 0.000 0.524 112 G N 2.104 110.845 108.800 -0.099 0.000 2.575 112 G HA2 -0.370 3.590 3.960 0.000 0.000 0.267 112 G HA3 -0.370 3.590 3.960 0.000 0.000 0.267 112 G C -0.304 174.646 174.900 0.083 0.000 1.264 112 G CA -0.091 45.051 45.100 0.070 0.000 0.935 112 G HN 0.370 nan 8.290 nan 0.000 0.568 113 F N 3.083 123.065 119.950 0.054 0.000 2.670 113 F HA 0.494 5.021 4.527 0.000 0.000 0.345 113 F C 1.309 177.109 175.800 -0.000 0.000 1.303 113 F CA 0.514 58.540 58.000 0.042 0.000 1.172 113 F CB -0.666 38.357 39.000 0.039 0.000 1.602 113 F HN 0.792 nan 8.300 nan 0.000 0.679 114 A N 3.508 126.296 122.820 -0.053 0.000 2.371 114 A HA 0.530 4.850 4.320 0.000 0.000 0.257 114 A C 0.823 178.335 177.584 -0.120 0.000 1.089 114 A CA -0.003 52.014 52.037 -0.034 0.000 0.794 114 A CB 0.006 19.021 19.000 0.025 0.000 1.029 114 A HN 0.743 nan 8.150 nan 0.000 0.488 115 G N -0.500 108.263 108.800 -0.062 0.000 2.594 115 G HA2 0.344 4.304 3.960 0.000 0.000 0.243 115 G HA3 0.344 4.304 3.960 0.000 0.000 0.243 115 G C 1.014 175.788 174.900 -0.210 0.000 1.229 115 G CA 0.209 45.252 45.100 -0.095 0.000 0.843 115 G HN 1.295 nan 8.290 nan 0.000 0.578 116 V N 2.387 122.160 119.914 -0.235 0.000 2.343 116 V HA -0.183 3.937 4.120 0.000 0.000 0.247 116 V C 2.534 178.428 176.094 -0.334 0.000 1.051 116 V CA 2.679 64.757 62.300 -0.370 0.000 1.036 116 V CB -0.470 31.066 31.823 -0.479 0.000 0.654 116 V HN 0.788 nan 8.190 nan 0.000 0.451 117 M N -0.873 118.638 119.600 -0.149 0.000 2.229 117 M HA -0.125 4.355 4.480 0.000 0.000 0.264 117 M C 2.189 178.467 176.300 -0.036 0.000 1.063 117 M CA 1.789 57.090 55.300 0.001 0.000 1.114 117 M CB -0.256 32.373 32.600 0.047 0.000 1.387 117 M HN 0.186 nan 8.290 nan 0.000 0.420 118 K N 0.242 120.583 120.400 -0.098 0.000 2.103 118 K HA -0.080 4.240 4.320 0.000 0.000 0.204 118 K C 1.992 178.462 176.600 -0.215 0.000 1.052 118 K CA 1.012 57.244 56.287 -0.092 0.000 0.945 118 K CB -0.212 32.255 32.500 -0.056 0.000 0.722 118 K HN 0.388 nan 8.250 nan 0.000 0.443 119 R N -0.811 119.413 120.500 -0.460 0.000 2.060 119 R HA -0.084 4.256 4.340 0.000 0.000 0.218 119 R C 1.789 177.562 176.300 -0.878 0.000 1.200 119 R CA 1.578 57.028 56.100 -1.083 0.000 0.935 119 R CB -0.443 29.061 30.300 -1.326 0.000 0.814 119 R HN 0.160 nan 8.270 nan 0.000 0.460 120 W N 1.163 122.245 121.300 -0.363 0.000 3.292 120 W HA 0.153 4.813 4.660 0.000 0.000 0.263 120 W C 0.212 176.785 176.519 0.091 0.000 1.318 120 W CA -0.440 56.846 57.345 -0.099 0.000 1.663 120 W CB -0.201 29.301 29.460 0.069 0.000 1.114 120 W HN 0.375 nan 8.180 nan 0.000 0.706 121 N N -0.169 118.632 118.700 0.169 0.000 2.738 121 N HA -0.220 4.520 4.740 0.000 0.000 0.249 121 N C -0.109 175.588 175.510 0.311 0.000 1.047 121 N CA 0.401 53.557 53.050 0.176 0.000 0.707 121 N CB -1.652 36.905 38.487 0.117 0.000 0.937 121 N HN -0.075 nan 8.380 nan 0.000 0.545 122 F N -0.089 119.899 119.950 0.064 0.000 2.080 122 F HA 0.330 4.857 4.527 0.000 0.000 0.258 122 F C 1.984 177.806 175.800 0.037 0.000 1.131 122 F CA 0.669 58.703 58.000 0.057 0.000 1.242 122 F CB -0.351 38.688 39.000 0.065 0.000 1.701 122 F HN 0.198 nan 8.300 nan 0.000 0.494 123 A N -0.896 122.044 122.820 0.201 0.000 2.312 123 A HA 0.502 4.822 4.320 0.000 0.000 0.215 123 A C 1.335 178.992 177.584 0.121 0.000 1.256 123 A CA 0.773 52.870 52.037 0.101 0.000 0.966 123 A CB -0.607 18.405 19.000 0.020 0.000 1.053 123 A HN 1.223 nan 8.150 nan 0.000 0.510 124 G N -0.378 108.531 108.800 0.181 0.000 2.601 124 G HA2 0.193 4.153 3.960 0.000 0.000 0.306 124 G HA3 0.193 4.153 3.960 0.000 0.000 0.306 124 G C 0.871 175.847 174.900 0.127 0.000 1.172 124 G CA 0.502 45.700 45.100 0.163 0.000 0.966 124 G HN 2.121 nan 8.290 nan 0.000 0.542 125 G N -1.239 107.625 108.800 0.107 0.000 2.550 125 G HA2 0.701 4.661 3.960 0.000 0.000 0.293 125 G HA3 0.701 4.661 3.960 0.000 0.000 0.293 125 G C -3.303 171.650 174.900 0.088 0.000 1.402 125 G CA 0.197 45.346 45.100 0.080 0.000 0.784 125 G HN 0.745 nan 8.290 nan 0.000 0.482 126 P HA 0.252 nan 4.420 nan 0.000 0.267 126 P C -0.378 177.001 177.300 0.132 0.000 1.200 126 P CA 0.004 63.161 63.100 0.095 0.000 0.772 126 P CB 0.889 32.652 31.700 0.106 0.000 0.855 127 D N -0.697 119.765 120.400 0.104 0.000 2.379 127 D HA -0.017 4.623 4.640 0.000 0.000 0.208 127 D C 1.338 177.684 176.300 0.076 0.000 1.065 127 D CA 0.707 54.763 54.000 0.094 0.000 0.848 127 D CB 0.346 41.137 40.800 -0.014 0.000 0.949 127 D HN 0.370 nan 8.370 nan 0.000 0.509 128 S N -1.260 114.437 115.700 -0.005 0.000 3.334 128 S HA 0.014 4.484 4.470 0.000 0.000 0.224 128 S C 1.661 176.204 174.600 -0.096 0.000 0.959 128 S CA -0.204 57.922 58.200 -0.122 0.000 0.815 128 S CB -0.078 62.872 63.200 -0.416 0.000 0.861 128 S HN 0.108 nan 8.310 nan 0.000 0.596 129 H N 2.384 121.505 119.070 0.086 0.000 2.357 129 H HA 0.213 4.770 4.556 0.000 0.000 0.301 129 H C 1.638 177.001 175.328 0.057 0.000 1.082 129 H CA 1.023 57.108 56.048 0.062 0.000 1.342 129 H CB -1.015 28.771 29.762 0.040 0.000 1.389 129 H HN 0.576 nan 8.280 nan 0.000 0.511 130 G N 0.359 109.256 108.800 0.161 0.000 2.653 130 G HA2 0.339 4.299 3.960 0.000 0.000 0.265 130 G HA3 0.339 4.299 3.960 0.000 0.000 0.265 130 G C -0.133 174.794 174.900 0.044 0.000 1.237 130 G CA 0.112 45.257 45.100 0.075 0.000 0.946 130 G HN 0.470 nan 8.290 nan 0.000 0.522 131 A N -1.030 121.785 122.820 -0.009 0.000 2.462 131 A HA 0.229 4.549 4.320 0.000 0.000 0.243 131 A C 0.781 178.296 177.584 -0.116 0.000 1.076 131 A CA -0.241 51.785 52.037 -0.017 0.000 0.773 131 A CB -0.059 18.916 19.000 -0.041 0.000 1.010 131 A HN 0.843 nan 8.150 nan 0.000 0.493 132 H N 1.351 120.342 119.070 -0.132 0.000 2.787 132 H HA 0.050 4.606 4.556 0.000 0.000 0.302 132 H C 0.379 175.581 175.328 -0.210 0.000 1.098 132 H CA 0.278 56.239 56.048 -0.145 0.000 1.192 132 H CB 0.349 30.224 29.762 0.188 0.000 1.316 132 H HN 0.537 nan 8.280 nan 0.000 0.590 133 K N 0.501 120.755 120.400 -0.244 0.000 2.399 133 K HA 0.063 4.383 4.320 0.000 0.000 0.196 133 K C 1.050 177.531 176.600 -0.198 0.000 1.117 133 K CA 0.275 56.476 56.287 -0.144 0.000 0.965 133 K CB 0.792 33.222 32.500 -0.118 0.000 0.983 133 K HN 0.229 nan 8.250 nan 0.000 0.531 134 I N -1.340 119.055 120.570 -0.291 0.000 3.816 134 I HA 0.239 4.409 4.170 0.000 0.000 0.334 134 I C 1.112 177.226 176.117 -0.006 0.000 1.551 134 I CA -0.220 60.993 61.300 -0.146 0.000 1.153 134 I CB -0.533 37.371 38.000 -0.161 0.000 1.197 134 I HN -0.078 nan 8.210 nan 0.000 0.439 135 H N 2.417 121.523 119.070 0.060 0.000 2.353 135 H HA 0.042 4.598 4.556 0.000 0.000 0.298 135 H C 0.904 176.268 175.328 0.060 0.000 1.103 135 H CA 1.575 57.627 56.048 0.008 0.000 1.293 135 H CB 0.109 29.826 29.762 -0.075 0.000 1.372 135 H HN 0.475 nan 8.280 nan 0.000 0.501 136 R N 0.330 120.963 120.500 0.221 0.000 2.662 136 R HA 0.166 4.506 4.340 0.000 0.000 0.396 136 R C -0.191 176.149 176.300 0.066 0.000 1.096 136 R CA -0.147 56.026 56.100 0.121 0.000 1.081 136 R CB 0.845 31.182 30.300 0.061 0.000 1.382 136 R HN 0.293 nan 8.270 nan 0.000 0.580 137 H N 1.106 120.219 119.070 0.072 0.000 2.495 137 H HA 0.155 4.711 4.556 0.000 0.000 0.350 137 H C -1.417 173.983 175.328 0.120 0.000 1.202 137 H CA -1.592 54.499 56.048 0.072 0.000 1.322 137 H CB 1.891 31.680 29.762 0.046 0.000 1.544 137 H HN -0.066 nan 8.280 nan 0.000 0.565 138 P HA 0.057 nan 4.420 nan 0.000 0.240 138 P C 0.916 178.361 177.300 0.241 0.000 1.190 138 P CA 1.009 64.283 63.100 0.290 0.000 0.781 138 P CB 0.922 32.740 31.700 0.198 0.000 0.931 139 G N 0.717 109.639 108.800 0.203 0.000 2.561 139 G HA2 -0.296 3.664 3.960 0.000 0.000 0.289 139 G HA3 -0.296 3.664 3.960 0.000 0.000 0.289 139 G C 0.223 175.183 174.900 0.099 0.000 1.169 139 G CA 0.257 45.430 45.100 0.121 0.000 0.980 139 G HN 0.550 nan 8.290 nan 0.000 0.550 140 S N 0.068 115.811 115.700 0.072 0.000 2.600 140 S HA 0.528 4.998 4.470 0.000 0.000 0.265 140 S C 1.579 176.224 174.600 0.076 0.000 1.325 140 S CA 0.743 58.977 58.200 0.058 0.000 1.002 140 S CB 0.543 63.766 63.200 0.038 0.000 0.921 140 S HN 1.619 nan 8.310 nan 0.000 0.554 141 I N -0.869 119.737 120.570 0.060 0.000 4.864 141 I HA 0.573 4.743 4.170 0.000 0.000 0.337 141 I C 0.532 176.681 176.117 0.053 0.000 1.283 141 I CA -0.299 61.041 61.300 0.067 0.000 1.350 141 I CB 0.256 38.288 38.000 0.054 0.000 1.412 141 I HN 0.654 nan 8.210 nan 0.000 0.487 142 G N 0.748 109.566 108.800 0.030 0.000 2.731 142 G HA2 0.431 4.391 3.960 0.000 0.000 0.309 142 G HA3 0.431 4.391 3.960 0.000 0.000 0.309 142 G C -1.622 173.286 174.900 0.012 0.000 1.273 142 G CA -0.608 44.493 45.100 0.002 0.000 0.798 142 G HN 0.239 nan 8.290 nan 0.000 0.509 143 N N -1.145 117.549 118.700 -0.010 0.000 2.849 143 N HA 0.506 5.246 4.740 0.000 0.000 0.307 143 N C 0.657 176.161 175.510 -0.010 0.000 1.370 143 N CA -0.901 52.153 53.050 0.005 0.000 0.790 143 N CB 0.664 39.164 38.487 0.021 0.000 1.117 143 N HN 0.182 nan 8.380 nan 0.000 0.495 144 R N 1.015 121.510 120.500 -0.008 0.000 2.641 144 R HA 0.297 4.637 4.340 0.000 0.000 0.197 144 R C 1.215 177.504 176.300 -0.018 0.000 1.408 144 R CA -0.275 55.818 56.100 -0.011 0.000 1.040 144 R CB -0.543 29.754 30.300 -0.005 0.000 2.279 144 R HN 0.345 nan 8.270 nan 0.000 0.520 145 K N 1.034 121.426 120.400 -0.014 0.000 2.286 145 K HA -0.088 4.232 4.320 0.000 0.000 0.203 145 K C 0.496 177.085 176.600 -0.018 0.000 1.045 145 K CA 1.396 57.673 56.287 -0.016 0.000 0.935 145 K CB -0.219 32.275 32.500 -0.010 0.000 0.737 145 K HN 0.562 nan 8.250 nan 0.000 0.460 146 T N -1.781 112.765 114.554 -0.014 0.000 2.841 146 T HA 0.267 4.617 4.350 0.000 0.000 0.285 146 T C -2.037 172.656 174.700 -0.013 0.000 0.991 146 T CA -1.952 60.140 62.100 -0.012 0.000 0.966 146 T CB 2.188 71.056 68.868 0.001 0.000 0.962 146 T HN -0.205 nan 8.240 nan 0.000 0.438 147 P HA 0.142 nan 4.420 nan 0.000 0.222 147 P C 1.287 178.549 177.300 -0.064 0.000 1.153 147 P CA 1.354 64.424 63.100 -0.050 0.000 0.798 147 P CB -0.318 31.324 31.700 -0.096 0.000 0.796 148 G N 0.697 109.449 108.800 -0.079 0.000 2.157 148 G HA2 -0.237 3.723 3.960 0.000 0.000 0.248 148 G HA3 -0.237 3.723 3.960 0.000 0.000 0.248 148 G C 0.331 175.180 174.900 -0.086 0.000 0.979 148 G CA 0.435 45.496 45.100 -0.066 0.000 0.650 148 G HN 0.679 nan 8.290 nan 0.000 0.529 149 R N -1.835 118.583 120.500 -0.137 0.000 3.315 149 R HA 0.871 5.211 4.340 0.000 0.000 0.239 149 R C -1.136 175.016 176.300 -0.247 0.000 1.532 149 R CA -0.627 55.384 56.100 -0.150 0.000 1.033 149 R CB 1.159 31.385 30.300 -0.123 0.000 1.586 149 R HN 0.374 nan 8.270 nan 0.000 0.512 150 V N 1.177 120.950 119.914 -0.235 0.000 2.638 150 V HA 0.333 4.453 4.120 0.000 0.000 0.306 150 V C -1.300 174.653 176.094 -0.235 0.000 1.052 150 V CA -0.940 61.190 62.300 -0.285 0.000 0.885 150 V CB 1.507 33.260 31.823 -0.117 0.000 0.999 150 V HN 0.527 nan 8.190 nan 0.000 0.424 151 Y N 2.945 123.237 120.300 -0.013 0.000 2.729 151 Y HA 0.111 4.661 4.550 0.000 0.000 0.331 151 Y C 1.159 177.047 175.900 -0.020 0.000 1.208 151 Y CA -0.055 58.033 58.100 -0.019 0.000 1.521 151 Y CB -0.060 38.382 38.460 -0.030 0.000 1.233 151 Y HN 0.452 nan 8.280 nan 0.000 0.539 152 K N 2.030 122.499 120.400 0.114 0.000 2.485 152 K HA 0.170 4.490 4.320 0.000 0.000 0.277 152 K C 1.119 177.754 176.600 0.058 0.000 0.990 152 K CA 0.860 57.186 56.287 0.065 0.000 0.994 152 K CB 0.192 32.721 32.500 0.048 0.000 0.906 152 K HN 1.061 nan 8.250 nan 0.000 0.488 153 G N 1.844 110.668 108.800 0.039 0.000 2.159 153 G HA2 -0.298 3.662 3.960 0.000 0.000 0.256 153 G HA3 -0.298 3.662 3.960 0.000 0.000 0.256 153 G C 0.072 174.951 174.900 -0.034 0.000 0.977 153 G CA 0.372 45.481 45.100 0.015 0.000 0.652 153 G HN 0.537 nan 8.290 nan 0.000 0.531 154 K N 1.277 121.675 120.400 -0.002 0.000 2.485 154 K HA 0.346 4.666 4.320 0.000 0.000 0.277 154 K C 0.785 177.314 176.600 -0.120 0.000 0.990 154 K CA 0.141 56.407 56.287 -0.035 0.000 0.994 154 K CB 0.260 32.789 32.500 0.048 0.000 0.906 154 K HN 0.294 nan 8.250 nan 0.000 0.488 155 K N 4.843 125.065 120.400 -0.297 0.000 2.383 155 K HA 0.124 4.444 4.320 0.000 0.000 0.286 155 K C -0.313 176.205 176.600 -0.136 0.000 1.051 155 K CA 0.558 56.506 56.287 -0.566 0.000 0.974 155 K CB 0.390 32.143 32.500 -1.245 0.000 0.968 155 K HN 0.506 nan 8.250 nan 0.000 0.475 156 M N 1.449 121.124 119.600 0.125 0.000 2.520 156 M HA 0.329 4.809 4.480 0.000 0.000 0.283 156 M C -0.756 175.564 176.300 0.033 0.000 1.237 156 M CA -1.030 54.299 55.300 0.048 0.000 0.885 156 M CB 2.157 34.778 32.600 0.035 0.000 1.727 156 M HN 0.587 nan 8.290 nan 0.000 0.468 157 A N 1.154 123.913 122.820 -0.102 0.000 2.540 157 A HA 0.680 5.000 4.320 0.000 0.000 0.239 157 A C 0.428 177.747 177.584 -0.441 0.000 1.061 157 A CA 0.850 52.742 52.037 -0.243 0.000 0.758 157 A CB -0.331 18.572 19.000 -0.162 0.000 0.991 157 A HN 1.040 nan 8.150 nan 0.000 0.502 158 G N 0.151 108.523 108.800 -0.714 0.000 2.322 158 G HA2 0.385 4.345 3.960 0.000 0.000 0.295 158 G HA3 0.385 4.345 3.960 0.000 0.000 0.295 158 G C -0.744 173.789 174.900 -0.612 0.000 1.369 158 G CA -0.540 43.968 45.100 -0.987 0.000 0.821 158 G HN 1.151 nan 8.290 nan 0.000 0.536 159 H N -0.376 118.432 119.070 -0.437 0.000 3.140 159 H HA 0.272 4.828 4.556 0.000 0.000 0.316 159 H C -1.103 174.183 175.328 -0.069 0.000 0.986 159 H CA 1.439 57.401 56.048 -0.144 0.000 1.397 159 H CB 0.308 30.052 29.762 -0.031 0.000 1.377 159 H HN 0.711 nan 8.280 nan 0.000 0.585 160 Y N 3.851 123.689 120.300 -0.770 0.000 2.565 160 Y HA 0.388 4.938 4.550 0.000 0.000 0.330 160 Y C -0.349 175.233 175.900 -0.530 0.000 1.150 160 Y CA 0.329 58.084 58.100 -0.575 0.000 1.055 160 Y CB 0.866 39.026 38.460 -0.499 0.000 1.337 160 Y HN 1.083 nan 8.280 nan 0.000 0.457 161 G N 2.208 110.380 108.800 -1.046 0.000 2.725 161 G HA2 0.317 4.277 3.960 0.000 0.000 0.220 161 G HA3 0.317 4.277 3.960 0.000 0.000 0.220 161 G C 0.254 174.886 174.900 -0.447 0.000 1.357 161 G CA 0.412 45.011 45.100 -0.834 0.000 0.866 161 G HN 2.484 nan 8.290 nan 0.000 0.548 162 A N -0.748 121.897 122.820 -0.292 0.000 2.610 162 A HA 0.224 4.544 4.320 0.000 0.000 0.299 162 A C 0.570 178.111 177.584 -0.071 0.000 1.487 162 A CA 3.291 55.246 52.037 -0.137 0.000 0.743 162 A CB -1.853 17.109 19.000 -0.063 0.000 1.070 162 A HN 2.367 nan 8.150 nan 0.000 0.439 163 E N -1.406 118.740 120.200 -0.091 0.000 2.446 163 E HA 0.665 5.015 4.350 0.000 0.000 0.276 163 E C -0.104 176.469 176.600 -0.045 0.000 0.969 163 E CA -1.350 55.023 56.400 -0.045 0.000 0.800 163 E CB 0.849 30.528 29.700 -0.034 0.000 1.341 163 E HN 0.455 nan 8.360 nan 0.000 0.460 164 R N 1.286 121.771 120.500 -0.025 0.000 2.446 164 R HA 0.229 4.569 4.340 0.000 0.000 0.314 164 R C -1.198 175.087 176.300 -0.024 0.000 1.003 164 R CA 0.078 56.163 56.100 -0.024 0.000 1.018 164 R CB 0.211 30.502 30.300 -0.014 0.000 0.945 164 R HN 0.389 nan 8.270 nan 0.000 0.419 165 V N 3.580 123.475 119.914 -0.031 0.000 2.841 165 V HA 0.347 4.467 4.120 0.000 0.000 0.310 165 V C -0.607 175.471 176.094 -0.027 0.000 1.090 165 V CA -0.735 61.548 62.300 -0.028 0.000 0.930 165 V CB 2.649 34.448 31.823 -0.039 0.000 1.014 165 V HN 0.803 nan 8.190 nan 0.000 0.425 166 T N 3.160 117.702 114.554 -0.021 0.000 2.930 166 T HA 0.383 4.733 4.350 0.000 0.000 0.313 166 T C -0.440 174.246 174.700 -0.023 0.000 1.019 166 T CA -0.216 61.870 62.100 -0.023 0.000 1.004 166 T CB 1.438 70.295 68.868 -0.019 0.000 0.987 166 T HN 0.499 nan 8.240 nan 0.000 0.456 167 V N 5.125 125.021 119.914 -0.030 0.000 3.003 167 V HA 0.627 4.747 4.120 0.000 0.000 0.305 167 V C -0.344 175.728 176.094 -0.036 0.000 1.078 167 V CA -0.103 62.179 62.300 -0.031 0.000 1.083 167 V CB 0.971 32.773 31.823 -0.036 0.000 1.039 167 V HN 0.851 nan 8.190 nan 0.000 0.481 168 M N 3.443 123.023 119.600 -0.034 0.000 2.631 168 M HA 0.451 4.931 4.480 0.000 0.000 0.288 168 M C 0.374 176.650 176.300 -0.040 0.000 1.260 168 M CA -0.627 54.651 55.300 -0.037 0.000 0.842 168 M CB 1.883 34.468 32.600 -0.026 0.000 1.743 168 M HN 0.713 nan 8.290 nan 0.000 0.461 169 N N 0.344 119.017 118.700 -0.046 0.000 2.714 169 N HA -0.165 4.575 4.740 0.000 0.000 0.250 169 N C -1.188 174.291 175.510 -0.053 0.000 1.117 169 N CA 0.082 53.105 53.050 -0.045 0.000 0.719 169 N CB -1.071 37.398 38.487 -0.030 0.000 1.081 169 N HN 0.420 nan 8.380 nan 0.000 0.557 170 L N 1.716 122.898 121.223 -0.068 0.000 2.456 170 L HA 0.070 4.410 4.340 0.000 0.000 0.277 170 L C 1.001 177.819 176.870 -0.086 0.000 1.124 170 L CA 0.003 54.799 54.840 -0.073 0.000 0.880 170 L CB 0.118 42.128 42.059 -0.082 0.000 1.192 170 L HN 0.238 nan 8.230 nan 0.000 0.463 171 E N 3.198 123.359 120.200 -0.065 0.000 2.376 171 E HA 0.160 4.510 4.350 0.000 0.000 0.266 171 E C -0.667 175.891 176.600 -0.071 0.000 1.009 171 E CA -0.782 55.581 56.400 -0.061 0.000 0.902 171 E CB 1.022 30.699 29.700 -0.038 0.000 0.972 171 E HN 0.246 nan 8.360 nan 0.000 0.439 172 V N 5.597 125.462 119.914 -0.082 0.000 2.421 172 V HA -0.014 4.106 4.120 0.000 0.000 0.271 172 V C 0.748 176.824 176.094 -0.030 0.000 1.031 172 V CA -0.258 61.996 62.300 -0.075 0.000 1.032 172 V CB 0.267 32.039 31.823 -0.085 0.000 1.009 172 V HN 0.608 nan 8.190 nan 0.000 0.477 173 V N 3.534 123.432 119.914 -0.026 0.000 4.057 173 V HA 0.181 4.301 4.120 0.000 0.000 0.264 173 V C 0.770 176.868 176.094 0.006 0.000 0.923 173 V CA -0.642 61.652 62.300 -0.010 0.000 0.799 173 V CB 0.215 32.029 31.823 -0.015 0.000 1.166 173 V HN 0.797 nan 8.190 nan 0.000 0.375 174 D N 0.581 120.988 120.400 0.011 0.000 2.472 174 D HA 0.087 4.727 4.640 0.000 0.000 0.248 174 D C -0.593 175.723 176.300 0.026 0.000 1.174 174 D CA 0.501 54.514 54.000 0.021 0.000 0.883 174 D CB 0.860 41.673 40.800 0.022 0.000 1.149 174 D HN 0.412 nan 8.370 nan 0.000 0.488 175 V N 5.885 125.821 119.914 0.038 0.000 2.370 175 V HA 0.374 4.494 4.120 0.000 0.000 0.283 175 V C -0.507 175.612 176.094 0.042 0.000 1.023 175 V CA -0.763 61.566 62.300 0.049 0.000 0.857 175 V CB 1.117 32.986 31.823 0.076 0.000 0.985 175 V HN 0.356 nan 8.190 nan 0.000 0.443 176 I N 10.723 131.316 120.570 0.038 0.000 2.291 176 I HA 0.446 4.616 4.170 0.000 0.000 0.290 176 I C -1.338 174.797 176.117 0.031 0.000 1.050 176 I CA -2.058 59.260 61.300 0.031 0.000 1.245 176 I CB 1.796 39.812 38.000 0.026 0.000 1.405 176 I HN 0.505 nan 8.210 nan 0.000 0.478 177 P HA -0.098 nan 4.420 nan 0.000 0.231 177 P C 1.124 178.432 177.300 0.014 0.000 1.168 177 P CA 0.640 63.752 63.100 0.020 0.000 0.779 177 P CB 0.461 32.171 31.700 0.017 0.000 0.844 178 E N 0.570 120.779 120.200 0.015 0.000 2.401 178 E HA -0.179 4.171 4.350 0.000 0.000 0.199 178 E C 1.363 177.969 176.600 0.010 0.000 1.023 178 E CA 1.036 57.442 56.400 0.011 0.000 0.859 178 E CB -0.223 29.485 29.700 0.012 0.000 0.780 178 E HN 0.088 nan 8.360 nan 0.000 0.523 179 E N -1.302 118.906 120.200 0.014 0.000 2.671 179 E HA 0.143 4.493 4.350 0.000 0.000 0.204 179 E C -0.524 176.087 176.600 0.017 0.000 0.940 179 E CA 0.289 56.698 56.400 0.014 0.000 1.328 179 E CB 0.221 29.931 29.700 0.018 0.000 1.214 179 E HN 0.141 nan 8.360 nan 0.000 0.624 180 N N 0.151 118.862 118.700 0.018 0.000 2.850 180 N HA -0.163 4.577 4.740 0.000 0.000 0.249 180 N C -0.601 174.935 175.510 0.043 0.000 1.060 180 N CA 0.647 53.710 53.050 0.022 0.000 0.825 180 N CB -1.116 37.373 38.487 0.002 0.000 1.132 180 N HN 0.207 nan 8.380 nan 0.000 0.564 181 L N 0.255 121.504 121.223 0.043 0.000 2.468 181 L HA 0.588 4.928 4.340 0.000 0.000 0.254 181 L C 0.530 177.434 176.870 0.057 0.000 1.171 181 L CA -0.311 54.558 54.840 0.049 0.000 0.809 181 L CB 0.660 42.741 42.059 0.037 0.000 1.155 181 L HN 0.233 nan 8.230 nan 0.000 0.473 182 L N 1.858 123.112 121.223 0.052 0.000 2.661 182 L HA 0.412 4.752 4.340 0.000 0.000 0.263 182 L C -1.194 175.687 176.870 0.020 0.000 0.956 182 L CA -0.211 54.659 54.840 0.051 0.000 0.918 182 L CB 1.375 43.482 42.059 0.081 0.000 1.280 182 L HN 0.236 nan 8.230 nan 0.000 0.416 183 L N 5.101 126.329 121.223 0.008 0.000 2.399 183 L HA 0.842 5.182 4.340 0.000 0.000 0.266 183 L C 0.028 176.879 176.870 -0.031 0.000 1.114 183 L CA -0.135 54.698 54.840 -0.010 0.000 0.804 183 L CB 1.682 43.736 42.059 -0.008 0.000 1.146 183 L HN 0.484 nan 8.230 nan 0.000 0.451 184 V N -0.105 119.784 119.914 -0.041 0.000 3.165 184 V HA 0.440 4.560 4.120 0.000 0.000 0.309 184 V C 0.202 176.265 176.094 -0.052 0.000 1.267 184 V CA -1.185 61.080 62.300 -0.058 0.000 1.067 184 V CB 1.684 33.464 31.823 -0.072 0.000 1.082 184 V HN 0.431 nan 8.190 nan 0.000 0.451 185 K N 1.269 121.635 120.400 -0.056 0.000 3.077 185 K HA 0.296 4.616 4.320 0.000 0.000 0.269 185 K C 1.022 177.593 176.600 -0.047 0.000 0.973 185 K CA 0.972 57.229 56.287 -0.049 0.000 1.162 185 K CB -0.725 31.746 32.500 -0.047 0.000 1.079 185 K HN 1.158 nan 8.250 nan 0.000 0.456 186 G N 1.145 109.917 108.800 -0.048 0.000 2.779 186 G HA2 -0.389 3.571 3.960 0.000 0.000 0.284 186 G HA3 -0.389 3.571 3.960 0.000 0.000 0.284 186 G C 0.032 174.907 174.900 -0.042 0.000 1.326 186 G CA 0.047 45.120 45.100 -0.045 0.000 0.983 186 G HN 0.626 nan 8.290 nan 0.000 0.555 187 A N 0.042 122.838 122.820 -0.039 0.000 2.583 187 A HA 0.486 4.806 4.320 0.000 0.000 0.249 187 A C 0.406 177.966 177.584 -0.040 0.000 1.035 187 A CA 1.567 53.582 52.037 -0.037 0.000 0.777 187 A CB 0.056 19.037 19.000 -0.033 0.000 0.942 187 A HN 2.318 nan 8.150 nan 0.000 0.516 188 V N 5.802 125.691 119.914 -0.041 0.000 2.817 188 V HA 0.613 4.733 4.120 0.000 0.000 0.303 188 V C -2.562 173.505 176.094 -0.045 0.000 1.151 188 V CA -1.771 60.503 62.300 -0.043 0.000 0.929 188 V CB 2.436 34.233 31.823 -0.043 0.000 1.030 188 V HN 0.881 nan 8.190 nan 0.000 0.427 189 P HA 0.472 nan 4.420 nan 0.000 0.271 189 P C 0.210 177.477 177.300 -0.055 0.000 1.233 189 P CA 1.450 64.518 63.100 -0.053 0.000 0.789 189 P CB 0.664 32.333 31.700 -0.052 0.000 0.951 190 G N 0.889 109.651 108.800 -0.062 0.000 2.712 190 G HA2 -0.059 3.901 3.960 0.000 0.000 0.686 190 G HA3 -0.059 3.901 3.960 0.000 0.000 0.686 190 G C -3.043 171.823 174.900 -0.056 0.000 1.321 190 G CA -0.688 44.375 45.100 -0.061 0.000 0.813 190 G HN 0.604 nan 8.290 nan 0.000 0.599 191 P HA 0.226 nan 4.420 nan 0.000 0.279 191 P C -0.113 177.163 177.300 -0.041 0.000 1.276 191 P CA -0.733 62.339 63.100 -0.047 0.000 0.801 191 P CB 0.690 32.363 31.700 -0.046 0.000 1.127 192 N N -0.045 118.635 118.700 -0.034 0.000 2.744 192 N HA 0.230 4.970 4.740 0.000 0.000 0.290 192 N C 0.779 176.272 175.510 -0.028 0.000 1.206 192 N CA 0.248 53.282 53.050 -0.028 0.000 1.119 192 N CB -0.433 38.042 38.487 -0.021 0.000 1.449 192 N HN 0.687 nan 8.380 nan 0.000 0.514 193 G N 0.449 109.228 108.800 -0.036 0.000 3.859 193 G HA2 -0.110 3.850 3.960 0.000 0.000 0.220 193 G HA3 -0.110 3.850 3.960 0.000 0.000 0.220 193 G C 0.424 175.288 174.900 -0.061 0.000 0.892 193 G CA -0.313 44.763 45.100 -0.041 0.000 0.858 193 G HN 0.558 nan 8.290 nan 0.000 0.625 194 G N 0.297 109.060 108.800 -0.062 0.000 2.594 194 G HA2 0.514 4.474 3.960 0.000 0.000 0.243 194 G HA3 0.514 4.474 3.960 0.000 0.000 0.243 194 G C 0.170 175.008 174.900 -0.103 0.000 1.229 194 G CA -0.073 44.982 45.100 -0.075 0.000 0.843 194 G HN 1.011 nan 8.290 nan 0.000 0.578 195 L N 2.112 123.263 121.223 -0.120 0.000 2.313 195 L HA 0.581 4.921 4.340 0.000 0.000 0.282 195 L C 0.054 176.860 176.870 -0.106 0.000 1.092 195 L CA -0.709 54.034 54.840 -0.161 0.000 0.831 195 L CB 0.843 42.796 42.059 -0.176 0.000 1.159 195 L HN 0.387 nan 8.230 nan 0.000 0.442 196 V N 4.223 124.081 119.914 -0.094 0.000 2.680 196 V HA 0.597 4.718 4.120 0.000 0.000 0.309 196 V C -0.136 175.948 176.094 -0.016 0.000 1.052 196 V CA -0.824 61.447 62.300 -0.048 0.000 0.908 196 V CB 1.541 33.341 31.823 -0.038 0.000 1.001 196 V HN 0.829 nan 8.190 nan 0.000 0.431 197 I N 1.907 122.475 120.570 -0.004 0.000 2.498 197 I HA 0.904 5.074 4.170 0.000 0.000 0.301 197 I C -0.845 175.283 176.117 0.018 0.000 0.984 197 I CA -0.859 60.456 61.300 0.026 0.000 1.204 197 I CB 2.064 40.077 38.000 0.022 0.000 1.362 197 I HN 0.440 nan 8.210 nan 0.000 0.471 198 V N 5.788 125.732 119.914 0.051 0.000 2.487 198 V HA 0.618 4.738 4.120 0.000 0.000 0.298 198 V C 0.060 176.196 176.094 0.069 0.000 1.028 198 V CA -0.508 61.802 62.300 0.015 0.000 0.860 198 V CB 1.549 33.374 31.823 0.002 0.000 0.991 198 V HN 0.856 nan 8.190 nan 0.000 0.427 199 R N 1.754 122.250 120.500 -0.006 0.000 2.922 199 R HA 0.549 4.889 4.340 0.000 0.000 0.256 199 R C -0.801 175.500 176.300 0.003 0.000 1.138 199 R CA -1.010 55.105 56.100 0.025 0.000 0.995 199 R CB 1.991 32.283 30.300 -0.014 0.000 1.226 199 R HN 0.749 nan 8.270 nan 0.000 0.481 200 E N 1.073 121.295 120.200 0.037 0.000 2.289 200 E HA 0.126 4.476 4.350 0.000 0.000 0.278 200 E C -0.645 175.955 176.600 -0.001 0.000 1.032 200 E CA -0.197 56.225 56.400 0.037 0.000 0.854 200 E CB 0.987 30.727 29.700 0.067 0.000 1.046 200 E HN 0.356 nan 8.360 nan 0.000 0.409 201 T N 3.606 118.149 114.554 -0.018 0.000 2.698 201 T HA 0.138 4.488 4.350 0.000 0.000 0.295 201 T C -0.040 174.657 174.700 -0.004 0.000 1.007 201 T CA -0.320 61.768 62.100 -0.020 0.000 0.980 201 T CB 0.356 69.205 68.868 -0.032 0.000 1.036 201 T HN 0.267 nan 8.240 nan 0.000 0.526 202 K N 0.855 121.253 120.400 -0.004 0.000 2.533 202 K HA 0.269 4.589 4.320 0.000 0.000 0.207 202 K C 0.642 177.243 176.600 0.001 0.000 1.052 202 K CA -0.370 55.919 56.287 0.002 0.000 1.030 202 K CB 0.808 33.310 32.500 0.004 0.000 1.522 202 K HN 0.422 nan 8.250 nan 0.000 0.543 203 K N 0.557 120.958 120.400 0.001 0.000 2.116 203 K HA 0.204 4.524 4.320 0.000 0.000 0.203 203 K C 0.154 176.757 176.600 0.005 0.000 1.052 203 K CA 1.056 57.344 56.287 0.001 0.000 0.952 203 K CB 0.423 32.923 32.500 0.001 0.000 0.729 203 K HN 0.267 nan 8.250 nan 0.000 0.446 204 A N 0.000 122.825 122.820 0.008 0.000 2.254 204 A HA 0.000 4.320 4.320 0.000 0.000 0.244 204 A CA 0.000 52.043 52.037 0.010 0.000 0.836 204 A CB 0.000 19.006 19.000 0.010 0.000 0.831 204 A HN 0.000 nan 8.150 nan 0.000 0.486