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 3ms1_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 0.000 176.221 176.300 -0.131 0.000 1.140 1 M CA 0.000 55.348 55.300 0.081 0.000 0.988 1 M CB 0.000 32.660 32.600 0.100 0.000 1.302 2 K N 1.064 121.367 120.400 -0.162 0.000 2.397 2 K HA 0.702 5.022 4.320 0.000 0.000 0.265 2 K C 0.487 176.724 176.600 -0.603 0.000 0.982 2 K CA 0.395 56.401 56.287 -0.468 0.000 0.931 2 K CB 0.501 32.894 32.500 -0.179 0.000 0.943 2 K HN 0.762 nan 8.250 nan 0.000 0.501 3 G N 0.672 108.984 108.800 -0.815 0.000 2.702 3 G HA2 0.533 4.493 3.960 0.000 0.000 0.296 3 G HA3 0.533 4.493 3.960 0.000 0.000 0.296 3 G C -2.056 172.739 174.900 -0.175 0.000 1.463 3 G CA -0.498 44.362 45.100 -0.399 0.000 0.890 3 G HN 0.435 nan 8.290 nan 0.000 0.534 4 I N 0.509 121.106 120.570 0.046 0.000 2.752 4 I HA 0.481 4.651 4.170 0.000 0.000 0.290 4 I C -1.158 175.072 176.117 0.187 0.000 1.507 4 I CA -0.786 60.589 61.300 0.125 0.000 1.038 4 I CB 1.601 39.685 38.000 0.140 0.000 1.390 4 I HN 0.574 nan 8.210 nan 0.000 0.435 5 L N 6.212 127.589 121.223 0.256 0.000 2.456 5 L HA 0.958 5.298 4.340 0.000 0.000 0.257 5 L C 0.777 177.956 176.870 0.516 0.000 1.162 5 L CA -0.160 54.871 54.840 0.318 0.000 0.808 5 L CB 0.756 43.052 42.059 0.395 0.000 1.136 5 L HN 0.866 nan 8.230 nan 0.000 0.466 6 G N -0.275 108.662 108.800 0.227 0.000 2.349 6 G HA2 0.495 4.455 3.960 0.000 0.000 0.294 6 G HA3 0.495 4.455 3.960 0.000 0.000 0.294 6 G C -1.685 173.153 174.900 -0.104 0.000 1.380 6 G CA -0.256 44.971 45.100 0.211 0.000 0.811 6 G HN 0.616 nan 8.290 nan 0.000 0.519 7 V N -2.195 117.703 119.914 -0.026 0.000 2.789 7 V HA 0.794 4.914 4.120 0.000 0.000 0.311 7 V C -0.013 176.072 176.094 -0.014 0.000 1.073 7 V CA -1.334 60.922 62.300 -0.073 0.000 0.921 7 V CB 1.744 33.505 31.823 -0.102 0.000 1.009 7 V HN 0.938 nan 8.190 nan 0.000 0.426 8 K N 2.361 122.742 120.400 -0.031 0.000 2.412 8 K HA 0.318 4.638 4.320 0.000 0.000 0.284 8 K C 0.766 177.358 176.600 -0.012 0.000 1.046 8 K CA 0.453 56.728 56.287 -0.020 0.000 0.999 8 K CB 1.423 33.904 32.500 -0.032 0.000 0.941 8 K HN 1.034 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 4.546 4.120 0.000 0.000 0.253 9 V C 0.559 176.652 176.094 -0.003 0.000 1.184 9 V CA 1.060 63.362 62.300 0.004 0.000 1.104 9 V CB -0.307 31.527 31.823 0.017 0.000 0.799 9 V HN 0.976 nan 8.190 nan 0.000 0.462 10 G N 0.509 109.304 108.800 -0.009 0.000 2.369 10 G HA2 0.373 4.333 3.960 0.000 0.000 0.295 10 G HA3 0.373 4.333 3.960 0.000 0.000 0.295 10 G C -1.089 173.802 174.900 -0.016 0.000 1.298 10 G CA -0.428 44.664 45.100 -0.013 0.000 0.940 10 G HN 1.342 nan 8.290 nan 0.000 0.536 11 M N -0.968 118.620 119.600 -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 -0.313 54.971 55.300 -0.026 0.000 0.948 11 M CB 2.002 34.584 32.600 -0.031 0.000 1.729 11 M HN 1.633 nan 8.290 nan 0.000 0.487 12 T N -0.735 113.797 114.554 -0.037 0.000 2.654 12 T HA 0.811 5.161 4.350 0.000 0.000 0.289 12 T C -0.929 173.726 174.700 -0.074 0.000 1.062 12 T CA -1.140 60.931 62.100 -0.048 0.000 1.041 12 T CB 1.826 70.672 68.868 -0.036 0.000 1.417 12 T HN 1.059 nan 8.240 nan 0.000 0.510 13 R N 0.147 120.581 120.500 -0.109 0.000 2.664 13 R HA 0.770 5.110 4.340 0.000 0.000 0.286 13 R C -0.546 175.609 176.300 -0.241 0.000 0.967 13 R CA -0.951 55.041 56.100 -0.181 0.000 0.933 13 R CB 0.819 30.979 30.300 -0.234 0.000 1.146 13 R HN 0.700 nan 8.270 nan 0.000 0.468 14 I N -1.921 118.491 120.570 -0.262 0.000 3.709 14 I HA 0.633 4.803 4.170 0.000 0.000 0.274 14 I C -0.887 174.942 176.117 -0.480 0.000 1.240 14 I CA -1.444 59.714 61.300 -0.236 0.000 1.076 14 I CB 0.652 38.615 38.000 -0.062 0.000 1.389 14 I HN 0.496 nan 8.210 nan 0.000 0.529 15 F N 0.429 120.379 119.950 0.000 0.000 2.499 15 F HA 0.638 5.166 4.527 0.000 0.000 0.333 15 F C 0.890 176.690 175.800 0.001 0.000 1.138 15 F CA -0.626 57.375 58.000 0.000 0.000 0.945 15 F CB 1.671 40.671 39.000 0.001 0.000 1.181 15 F HN 0.494 nan 8.300 nan 0.000 0.435 16 R N 2.186 122.766 120.500 0.133 0.000 2.277 16 R HA -0.129 4.211 4.340 0.000 0.000 0.199 16 R C 1.547 177.902 176.300 0.090 0.000 1.020 16 R CA 2.741 58.890 56.100 0.082 0.000 0.911 16 R CB -0.295 30.034 30.300 0.050 0.000 0.725 16 R HN 0.675 nan 8.270 nan 0.000 0.483 17 D N -3.094 117.353 120.400 0.077 0.000 2.422 17 D HA 0.078 4.718 4.640 0.000 0.000 0.218 17 D C 0.156 176.491 176.300 0.059 0.000 1.047 17 D CA 0.379 54.413 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 0.363 nan 8.370 nan 0.000 0.502 18 D N -0.960 119.490 120.400 0.084 0.000 2.715 18 D HA 0.053 4.693 4.640 0.000 0.000 0.418 18 D C -0.465 175.911 176.300 0.126 0.000 1.290 18 D CA -0.185 53.859 54.000 0.074 0.000 1.005 18 D CB 1.089 41.909 40.800 0.032 0.000 1.631 18 D HN 0.332 nan 8.370 nan 0.000 0.375 19 R N 0.261 120.854 120.500 0.154 0.000 2.670 19 R HA 0.845 5.185 4.340 0.000 0.000 0.289 19 R C -0.475 175.920 176.300 0.158 0.000 0.965 19 R CA -0.708 55.482 56.100 0.150 0.000 0.899 19 R CB 1.740 32.084 30.300 0.073 0.000 1.173 19 R HN -0.142 nan 8.270 nan 0.000 0.456 20 A N 2.395 125.279 122.820 0.105 0.000 2.407 20 A HA 0.492 4.812 4.320 0.000 0.000 0.248 20 A C -0.495 176.999 177.584 -0.151 0.000 1.082 20 A CA -0.412 51.523 52.037 -0.170 0.000 0.785 20 A CB 0.767 19.655 19.000 -0.187 0.000 1.020 20 A HN 0.487 nan 8.150 nan 0.000 0.489 21 V N 4.490 124.267 119.914 -0.229 0.000 2.610 21 V HA 0.307 4.427 4.120 0.000 0.000 0.298 21 V C -2.659 173.344 176.094 -0.151 0.000 1.067 21 V CA -1.231 60.986 62.300 -0.139 0.000 0.894 21 V CB 2.061 33.832 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 -0.917 176.337 177.300 -0.077 0.000 1.220 22 P CA 0.051 63.093 63.100 -0.096 0.000 0.768 22 P CB 0.891 32.547 31.700 -0.073 0.000 0.848 23 V N -0.141 119.730 119.914 -0.071 0.000 2.851 23 V HA 0.611 4.731 4.120 0.000 0.000 0.307 23 V C -0.409 175.658 176.094 -0.045 0.000 1.129 23 V CA -0.628 61.639 62.300 -0.055 0.000 0.932 23 V CB 1.694 33.486 31.823 -0.053 0.000 1.024 23 V HN 0.434 nan 8.190 nan 0.000 0.426 24 T N 2.842 117.372 114.554 -0.040 0.000 2.882 24 T HA 0.602 4.952 4.350 0.000 0.000 0.287 24 T C -0.392 174.294 174.700 -0.023 0.000 0.992 24 T CA -0.185 61.895 62.100 -0.032 0.000 1.076 24 T CB 1.126 69.973 68.868 -0.034 0.000 0.961 24 T HN 0.907 nan 8.240 nan 0.000 0.490 25 V N 7.181 127.086 119.914 -0.015 0.000 2.318 25 V HA 0.367 4.487 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 -0.879 61.420 62.300 -0.002 0.000 0.844 25 V CB 0.324 32.148 31.823 0.002 0.000 1.015 25 V HN 0.707 nan 8.190 nan 0.000 0.460 26 I N 5.040 125.619 120.570 0.015 0.000 2.677 26 I HA 0.437 4.607 4.170 0.000 0.000 0.305 26 I C -0.047 176.108 176.117 0.062 0.000 0.988 26 I CA -0.729 60.591 61.300 0.033 0.000 1.260 26 I CB 1.719 39.738 38.000 0.030 0.000 1.410 26 I HN 0.444 nan 8.210 nan 0.000 0.523 27 L N 3.738 125.019 121.223 0.096 0.000 2.388 27 L HA 0.520 4.860 4.340 0.000 0.000 0.267 27 L C -0.191 176.812 176.870 0.222 0.000 0.995 27 L CA -0.454 54.465 54.840 0.131 0.000 0.864 27 L CB 1.208 43.344 42.059 0.127 0.000 1.216 27 L HN 0.740 nan 8.230 nan 0.000 0.430 28 A N 4.162 127.084 122.820 0.169 0.000 3.016 28 A HA 0.574 4.894 4.320 0.000 0.000 0.303 28 A C 0.721 178.307 177.584 0.004 0.000 1.507 28 A CA -0.107 52.033 52.037 0.172 0.000 1.196 28 A CB -0.176 18.923 19.000 0.165 0.000 1.169 28 A HN 0.732 nan 8.150 nan 0.000 0.544 29 G N 1.618 110.336 108.800 -0.138 0.000 2.732 29 G HA2 0.397 4.357 3.960 0.000 0.000 0.244 29 G HA3 0.397 4.357 3.960 0.000 0.000 0.244 29 G C -2.590 172.077 174.900 -0.389 0.000 1.226 29 G CA -0.966 43.948 45.100 -0.311 0.000 0.860 29 G HN 0.416 nan 8.290 nan 0.000 0.583 30 P HA 0.150 nan 4.420 nan 0.000 0.261 30 P C -0.449 176.708 177.300 -0.237 0.000 1.203 30 P CA -0.020 62.967 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 7.782 126.988 119.300 -0.156 0.000 2.225 31 C HA 0.325 4.785 4.460 0.000 0.000 0.323 31 C C -2.088 172.905 174.990 0.003 0.000 1.164 31 C CA -1.761 57.208 59.018 -0.082 0.000 1.565 31 C CB 0.276 28.015 27.740 -0.003 0.000 2.124 31 C HN 0.475 nan 8.230 nan 0.000 0.461 32 P HA 0.061 nan 4.420 nan 0.000 0.271 32 P C 0.130 177.472 177.300 0.071 0.000 1.220 32 P CA 0.128 63.254 63.100 0.043 0.000 0.768 32 P CB 0.557 32.293 31.700 0.060 0.000 0.848 33 V N 5.114 125.059 119.914 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 0.750 63.080 62.300 0.050 0.000 1.126 33 V CB 0.540 32.368 31.823 0.009 0.000 0.934 33 V HN 0.362 nan 8.190 nan 0.000 0.487 34 V N 5.056 125.013 119.914 0.072 0.000 3.307 34 V HA 0.296 4.416 4.120 0.000 0.000 0.244 34 V C 0.516 176.630 176.094 0.033 0.000 1.196 34 V CA 0.869 63.216 62.300 0.079 0.000 1.132 34 V CB 0.030 31.928 31.823 0.126 0.000 0.875 34 V HN 0.947 nan 8.190 nan 0.000 0.468 35 Q N 0.778 120.599 119.800 0.036 0.000 2.536 35 Q HA 0.301 4.641 4.340 0.000 0.000 0.231 35 Q C -1.142 174.853 176.000 -0.009 0.000 0.811 35 Q CA -0.383 55.419 55.803 -0.002 0.000 0.966 35 Q CB 1.253 30.008 28.738 0.028 0.000 1.512 35 Q HN 0.411 nan 8.270 nan 0.000 0.456 36 R N 3.274 123.750 120.500 -0.040 0.000 2.325 36 R HA 0.296 4.636 4.340 0.000 0.000 0.323 36 R C -0.427 175.822 176.300 -0.085 0.000 1.177 36 R CA -0.173 55.892 56.100 -0.059 0.000 1.018 36 R CB 0.473 30.729 30.300 -0.074 0.000 1.070 36 R HN 0.275 nan 8.270 nan 0.000 0.495 37 R N 1.973 122.406 120.500 -0.111 0.000 2.210 37 R HA 0.067 4.407 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 0.670 30.777 30.300 -0.321 0.000 1.050 37 R HN 0.542 nan 8.270 nan 0.000 0.461 38 T N -0.297 114.152 114.554 -0.175 0.000 2.847 38 T HA 0.230 4.580 4.350 0.000 0.000 0.279 38 T C -1.444 173.162 174.700 -0.157 0.000 0.984 38 T CA -1.803 60.214 62.100 -0.139 0.000 0.988 38 T CB 1.324 70.139 68.868 -0.088 0.000 1.040 38 T HN 0.262 nan 8.240 nan 0.000 0.528 39 P HA -0.092 nan 4.420 nan 0.000 0.220 39 P C 1.005 178.274 177.300 -0.052 0.000 1.148 39 P CA 1.092 64.154 63.100 -0.063 0.000 0.803 39 P CB 0.136 31.827 31.700 -0.016 0.000 0.782 40 E N 1.044 121.212 120.200 -0.053 0.000 2.017 40 E HA -0.159 4.191 4.350 0.000 0.000 0.193 40 E C 1.995 178.566 176.600 -0.047 0.000 0.997 40 E CA 1.222 57.597 56.400 -0.041 0.000 0.804 40 E CB -0.439 29.238 29.700 -0.039 0.000 0.757 40 E HN 0.345 nan 8.360 nan 0.000 0.448 41 K N 0.283 120.642 120.400 -0.068 0.000 2.217 41 K HA -0.055 4.265 4.320 0.000 0.000 0.202 41 K C 0.610 177.166 176.600 -0.073 0.000 1.051 41 K CA 1.337 57.584 56.287 -0.068 0.000 0.952 41 K CB 0.152 32.604 32.500 -0.079 0.000 0.736 41 K HN 0.085 nan 8.250 nan 0.000 0.453 42 D N -2.222 118.111 120.400 -0.111 0.000 3.041 42 D HA 0.183 4.823 4.640 0.000 0.000 0.201 42 D C 0.690 176.973 176.300 -0.028 0.000 1.432 42 D CA 0.443 54.383 54.000 -0.099 0.000 1.469 42 D CB 0.625 41.255 40.800 -0.282 0.000 1.051 42 D HN 0.112 nan 8.370 nan 0.000 0.203 43 G N -0.817 107.958 108.800 -0.041 0.000 4.755 43 G HA2 0.249 4.209 3.960 0.000 0.000 0.220 43 G HA3 0.249 4.209 3.960 0.000 0.000 0.220 43 G C -1.122 173.901 174.900 0.206 0.000 0.675 43 G CA -0.127 45.030 45.100 0.095 0.000 1.040 43 G HN 0.323 nan 8.290 nan 0.000 0.727 44 Y N -1.129 119.181 120.300 0.016 0.000 2.620 44 Y HA 0.672 5.222 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 -1.054 57.058 58.100 0.021 0.000 1.076 44 Y CB 0.239 38.713 38.460 0.025 0.000 1.336 44 Y HN 0.273 nan 8.280 nan 0.000 0.459 45 T N 0.667 115.287 114.554 0.109 0.000 2.889 45 T HA 0.940 5.290 4.350 0.000 0.000 0.291 45 T C -0.016 174.782 174.700 0.163 0.000 0.995 45 T CA 0.332 62.456 62.100 0.039 0.000 1.092 45 T CB 1.258 70.156 68.868 0.050 0.000 0.954 45 T HN 1.898 nan 8.240 nan 0.000 0.506 46 A N 1.537 124.409 122.820 0.086 0.000 2.415 46 A HA 0.659 4.979 4.320 0.000 0.000 0.294 46 A C -1.632 176.014 177.584 0.102 0.000 1.019 46 A CA -0.894 51.252 52.037 0.181 0.000 0.603 46 A CB 0.803 20.007 19.000 0.340 0.000 1.382 46 A HN 1.114 nan 8.150 nan 0.000 0.483 47 V N 0.836 120.846 119.914 0.160 0.000 2.777 47 V HA 0.388 4.508 4.120 0.000 0.000 0.306 47 V C -0.579 175.601 176.094 0.143 0.000 1.112 47 V CA -0.423 61.944 62.300 0.113 0.000 0.917 47 V CB 1.876 33.749 31.823 0.083 0.000 1.018 47 V HN 0.852 nan 8.190 nan 0.000 0.426 48 Q N 4.118 123.984 119.800 0.111 0.000 2.307 48 Q HA 0.413 4.753 4.340 0.000 0.000 0.259 48 Q C -1.267 174.806 176.000 0.122 0.000 0.998 48 Q CA -0.398 55.474 55.803 0.114 0.000 0.923 48 Q CB 1.069 29.870 28.738 0.105 0.000 1.196 48 Q HN 0.379 nan 8.270 nan 0.000 0.416 49 L N 3.162 124.469 121.223 0.141 0.000 2.280 49 L HA 0.426 4.766 4.340 0.000 0.000 0.287 49 L C 0.851 177.826 176.870 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 42.896 42.059 0.173 0.000 1.212 49 L HN 0.668 nan 8.230 nan 0.000 0.420 50 G N 1.751 110.658 108.800 0.178 0.000 2.570 50 G HA2 0.331 4.291 3.960 0.000 0.000 0.276 50 G HA3 0.331 4.291 3.960 0.000 0.000 0.276 50 G C -0.521 174.537 174.900 0.263 0.000 1.346 50 G CA 0.222 45.461 45.100 0.231 0.000 1.034 50 G HN 0.479 nan 8.290 nan 0.000 0.512 51 F N -2.023 117.986 119.950 0.097 0.000 2.112 51 F HA 0.421 4.948 4.527 0.000 0.000 0.219 51 F C -0.306 175.522 175.800 0.047 0.000 1.309 51 F CA -0.640 57.399 58.000 0.065 0.000 1.157 51 F CB -0.368 38.666 39.000 0.056 0.000 2.071 51 F HN 0.293 nan 8.300 nan 0.000 0.120 52 L N 3.655 125.215 121.223 0.561 0.000 2.499 52 L HA 0.195 4.535 4.340 0.000 0.000 0.281 52 L C -2.231 174.715 176.870 0.127 0.000 1.234 52 L CA -1.207 53.816 54.840 0.305 0.000 0.839 52 L CB -0.894 41.330 42.059 0.275 0.000 1.104 52 L HN 0.156 nan 8.230 nan 0.000 0.500 53 P HA 0.083 nan 4.420 nan 0.000 0.273 53 P C -0.964 176.331 177.300 -0.007 0.000 1.250 53 P CA -0.341 62.759 63.100 0.001 0.000 0.793 53 P CB 0.803 32.499 31.700 -0.007 0.000 1.011 54 Q N 0.213 119.983 119.800 -0.050 0.000 2.377 54 Q HA 0.258 4.598 4.340 0.000 0.000 0.279 54 Q C -0.855 175.111 176.000 -0.057 0.000 1.049 54 Q CA -0.700 55.074 55.803 -0.049 0.000 0.825 54 Q CB 1.760 30.455 28.738 -0.073 0.000 1.401 54 Q HN 0.354 nan 8.270 nan 0.000 0.404 55 N N 2.996 121.675 118.700 -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 -0.931 52.101 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 1.087 178.374 177.300 -0.021 0.000 1.144 56 P CA 1.526 64.595 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 -0.670 119.722 120.400 -0.013 0.000 2.155 57 K HA -0.080 4.240 4.320 0.000 0.000 0.203 57 K C 2.134 178.738 176.600 0.006 0.000 1.052 57 K CA 1.167 57.453 56.287 -0.001 0.000 0.948 57 K CB -0.708 31.791 32.500 -0.001 0.000 0.728 57 K HN -0.166 nan 8.250 nan 0.000 0.448 58 R N 0.863 121.365 120.500 0.003 0.000 2.148 58 R HA 0.077 4.417 4.340 0.000 0.000 0.223 58 R C 0.518 176.833 176.300 0.026 0.000 1.088 58 R CA 0.852 56.959 56.100 0.012 0.000 0.985 58 R CB -0.063 30.242 30.300 0.009 0.000 0.880 58 R HN 0.171 nan 8.270 nan 0.000 0.451 59 V N 1.841 121.770 119.914 0.026 0.000 3.140 59 V HA 0.086 4.206 4.120 0.000 0.000 0.379 59 V C 1.142 177.279 176.094 0.072 0.000 1.296 59 V CA -0.032 62.306 62.300 0.063 0.000 1.351 59 V CB -0.138 31.719 31.823 0.056 0.000 1.311 59 V HN 0.300 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 0.379 53.458 53.050 0.047 0.000 0.911 60 N CB 0.085 38.591 38.487 0.031 0.000 0.961 60 N HN 0.550 nan 8.380 nan 0.000 0.446 61 R N 0.399 120.939 120.500 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 -0.860 55.278 56.100 0.063 0.000 1.152 61 R CB -0.116 30.221 30.300 0.062 0.000 1.047 61 R HN 0.051 nan 8.270 nan 0.000 0.470 62 P HA -0.136 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 1.118 64.256 63.100 0.063 0.000 0.778 62 P CB 0.049 31.775 31.700 0.043 0.000 0.764 63 L N -0.887 120.389 121.223 0.089 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 0.265 0.000 1.097 63 L CA 1.371 56.261 54.840 0.084 0.000 0.764 63 L CB -0.796 41.337 42.059 0.125 0.000 0.900 63 L HN -0.042 nan 8.230 nan 0.000 0.436 64 K N 0.805 121.376 120.400 0.285 0.000 2.074 64 K HA -0.148 4.172 4.320 0.000 0.000 0.209 64 K C 1.971 178.708 176.600 0.228 0.000 1.048 64 K CA 1.599 58.062 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 0.270 nan 8.250 nan 0.000 0.444 65 G N -0.743 108.145 108.800 0.146 0.000 2.408 65 G HA2 -0.265 3.696 3.960 0.000 0.000 0.217 65 G HA3 -0.265 3.696 3.960 0.000 0.000 0.217 65 G C 1.551 176.495 174.900 0.073 0.000 1.150 65 G CA 0.822 45.977 45.100 0.092 0.000 0.776 65 G HN 0.430 nan 8.290 nan 0.000 0.542 66 H N -0.230 118.818 119.070 -0.037 0.000 2.423 66 H HA 0.032 4.588 4.556 0.000 0.000 0.297 66 H C 2.140 177.367 175.328 -0.169 0.000 1.075 66 H CA 0.969 56.930 56.048 -0.145 0.000 1.342 66 H CB -0.071 29.533 29.762 -0.264 0.000 1.395 66 H HN 0.430 nan 8.280 nan 0.000 0.530 67 F N 0.281 120.321 119.950 0.150 0.000 2.163 67 F HA -0.028 4.499 4.527 0.000 0.000 0.297 67 F C 2.884 178.703 175.800 0.032 0.000 1.094 67 F CA 0.795 58.851 58.000 0.094 0.000 1.290 67 F CB -0.175 38.872 39.000 0.077 0.000 1.017 67 F HN 0.165 nan 8.300 nan 0.000 0.483 68 A N -0.441 122.498 122.820 0.199 0.000 2.015 68 A HA -0.155 4.165 4.320 0.000 0.000 0.219 68 A C 2.174 179.779 177.584 0.034 0.000 1.163 68 A CA 1.038 53.135 52.037 0.100 0.000 0.646 68 A CB -0.501 18.546 19.000 0.078 0.000 0.806 68 A HN 0.104 nan 8.150 nan 0.000 0.448 69 K N -0.178 120.213 120.400 -0.015 0.000 2.360 69 K HA -0.031 4.289 4.320 0.000 0.000 0.201 69 K C 1.260 177.821 176.600 -0.065 0.000 1.046 69 K CA 1.213 57.453 56.287 -0.078 0.000 0.945 69 K CB -0.171 32.214 32.500 -0.193 0.000 0.750 69 K HN 0.454 nan 8.250 nan 0.000 0.464 70 A N -0.930 121.876 122.820 -0.024 0.000 2.551 70 A HA 0.325 4.645 4.320 0.000 0.000 0.252 70 A C 0.556 178.158 177.584 0.031 0.000 1.199 70 A CA 0.578 52.612 52.037 -0.005 0.000 0.972 70 A CB 0.547 19.545 19.000 -0.002 0.000 1.153 70 A HN 0.197 nan 8.150 nan 0.000 0.559 71 G N 0.045 108.876 108.800 0.052 0.000 2.438 71 G HA2 0.058 4.018 3.960 0.000 0.000 0.272 71 G HA3 0.058 4.018 3.960 0.000 0.000 0.272 71 G C -0.408 174.531 174.900 0.065 0.000 0.991 71 G CA 0.370 45.502 45.100 0.054 0.000 1.348 71 G HN 1.181 nan 8.290 nan 0.000 0.483 72 V N 1.108 121.084 119.914 0.105 0.000 3.087 72 V HA 0.575 4.695 4.120 0.000 0.000 0.306 72 V C 0.286 176.400 176.094 0.033 0.000 1.187 72 V CA -0.842 61.514 62.300 0.092 0.000 0.999 72 V CB 2.048 33.967 31.823 0.160 0.000 1.049 72 V HN 0.892 nan 8.190 nan 0.000 0.431 73 E N 5.364 125.548 120.200 -0.027 0.000 2.502 73 E HA 0.089 4.439 4.350 0.000 0.000 0.261 73 E C -2.284 174.139 176.600 -0.295 0.000 0.974 73 E CA -0.765 55.564 56.400 -0.119 0.000 0.936 73 E CB 0.688 30.340 29.700 -0.080 0.000 0.926 73 E HN 0.428 nan 8.360 nan 0.000 0.459 74 P HA -0.040 nan 4.420 nan 0.000 0.264 74 P C -0.305 176.643 177.300 -0.587 0.000 1.229 74 P CA -0.064 62.353 63.100 -1.138 0.000 0.780 74 P CB 0.302 31.562 31.700 -0.733 0.000 0.808 75 V N 2.373 122.057 119.914 -0.383 0.000 3.170 75 V HA 0.362 4.482 4.120 0.000 0.000 0.309 75 V C 1.768 177.946 176.094 0.140 0.000 1.071 75 V CA -0.411 61.927 62.300 0.063 0.000 1.063 75 V CB 1.171 33.156 31.823 0.271 0.000 1.123 75 V HN 0.443 nan 8.190 nan 0.000 0.464 76 R N 0.772 121.365 120.500 0.154 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 0.669 56.845 56.100 0.126 0.000 0.991 76 R CB 0.119 30.473 30.300 0.090 0.000 0.893 76 R HN 0.807 nan 8.270 nan 0.000 0.443 77 I N 1.574 122.238 120.570 0.157 0.000 2.934 77 I HA 0.356 4.526 4.170 0.000 0.000 0.306 77 I C -1.232 174.977 176.117 0.154 0.000 1.110 77 I CA -1.459 59.907 61.300 0.110 0.000 1.019 77 I CB 2.509 40.524 38.000 0.026 0.000 1.227 77 I HN 0.067 nan 8.210 nan 0.000 0.434 78 L N 1.599 122.881 121.223 0.099 0.000 2.565 78 L HA 0.788 5.128 4.340 0.000 0.000 0.261 78 L C -1.365 175.544 176.870 0.064 0.000 0.932 78 L CA -0.698 54.203 54.840 0.102 0.000 0.878 78 L CB 2.112 44.218 42.059 0.077 0.000 1.333 78 L HN 0.554 nan 8.230 nan 0.000 0.409 79 R N 1.132 121.684 120.500 0.087 0.000 2.808 79 R HA 0.594 4.934 4.340 0.000 0.000 0.272 79 R C -0.970 175.390 176.300 0.100 0.000 0.995 79 R CA -0.653 55.490 56.100 0.073 0.000 0.917 79 R CB 2.118 32.452 30.300 0.057 0.000 1.217 79 R HN 0.745 nan 8.270 nan 0.000 0.471 80 E N 1.419 121.679 120.200 0.100 0.000 2.312 80 E HA 0.434 4.784 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 -0.570 55.913 56.400 0.139 0.000 0.922 80 E CB 0.977 30.777 29.700 0.166 0.000 1.109 80 E HN 0.183 nan 8.360 nan 0.000 0.442 81 I N 2.135 122.819 120.570 0.189 0.000 2.497 81 I HA 0.204 4.374 4.170 0.000 0.000 0.284 81 I C -0.261 175.989 176.117 0.223 0.000 1.060 81 I CA -0.743 60.661 61.300 0.174 0.000 1.071 81 I CB 1.226 39.335 38.000 0.181 0.000 1.216 81 I HN 0.420 nan 8.210 nan 0.000 0.442 82 R N 5.532 126.126 120.500 0.157 0.000 2.570 82 R HA 0.092 4.432 4.340 0.000 0.000 0.277 82 R C -0.391 176.025 176.300 0.192 0.000 1.039 82 R CA 0.696 56.899 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 2.969 123.491 120.400 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 1.631 55.738 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 1.293 121.272 119.950 0.048 0.000 3.596 84 F HA 0.137 4.664 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 0.709 39.733 39.000 0.041 0.000 2.272 84 F HN -0.084 nan 8.300 nan 0.000 0.758 85 N N 6.948 125.440 118.700 -0.346 0.000 2.558 85 N HA 0.407 5.147 4.740 0.000 0.000 0.242 85 N C -2.202 173.021 175.510 -0.478 0.000 0.979 85 N CA -1.444 51.359 53.050 -0.412 0.000 0.931 85 N CB 1.551 39.924 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 -0.558 176.610 177.300 -0.220 0.000 1.128 86 P CA 0.571 63.401 63.100 -0.450 0.000 0.664 86 P CB 0.385 31.794 31.700 -0.486 0.000 0.973 87 E N -3.519 116.583 120.200 -0.164 0.000 2.442 87 E HA 0.441 4.791 4.350 0.000 0.000 0.278 87 E C 0.124 176.680 176.600 -0.075 0.000 1.082 87 E CA -0.665 55.676 56.400 -0.098 0.000 0.861 87 E CB -0.024 29.636 29.700 -0.068 0.000 1.462 87 E HN 0.460 nan 8.360 nan 0.000 0.458 88 G N 0.864 109.632 108.800 -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 -0.004 174.872 174.900 -0.039 0.000 1.301 88 G CA 0.999 46.076 45.100 -0.039 0.000 0.974 88 G HN 0.682 nan 8.290 nan 0.000 0.547 89 D N -0.071 120.312 120.400 -0.027 0.000 2.514 89 D HA 0.286 4.926 4.640 0.000 0.000 0.225 89 D C 0.861 177.156 176.300 -0.009 0.000 1.159 89 D CA 1.287 55.277 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 0.907 nan 8.370 nan 0.000 0.519 90 T N -0.968 113.579 114.554 -0.013 0.000 3.032 90 T HA 0.551 4.901 4.350 0.000 0.000 0.312 90 T C -0.057 174.641 174.700 -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 0.724 120.647 119.914 0.015 0.000 2.863 91 V HA 0.955 5.075 4.120 0.000 0.000 0.307 91 V C -0.178 175.906 176.094 -0.017 0.000 1.061 91 V CA -0.417 61.897 62.300 0.024 0.000 1.024 91 V CB 1.007 32.888 31.823 0.097 0.000 1.049 91 V HN 1.209 nan 8.190 nan 0.000 0.471 92 T N 0.602 115.132 114.554 -0.039 0.000 2.816 92 T HA 0.415 4.765 4.350 0.000 0.000 0.299 92 T C 0.763 175.429 174.700 -0.057 0.000 1.230 92 T CA 0.019 62.094 62.100 -0.042 0.000 1.007 92 T CB 1.404 70.253 68.868 -0.033 0.000 1.289 92 T HN 1.318 nan 8.240 nan 0.000 0.508 93 V N -0.622 119.287 119.914 -0.009 0.000 3.186 93 V HA -0.062 4.058 4.120 0.000 0.000 0.270 93 V C 1.752 177.854 176.094 0.013 0.000 1.149 93 V CA 1.206 63.530 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 0.741 nan 8.190 nan 0.000 0.516 94 E N 1.040 121.226 120.200 -0.024 0.000 2.268 94 E HA -0.078 4.272 4.350 0.000 0.000 0.195 94 E C 2.119 178.681 176.600 -0.064 0.000 0.995 94 E CA 1.427 57.813 56.400 -0.022 0.000 0.836 94 E CB -0.344 29.343 29.700 -0.022 0.000 0.763 94 E HN 0.692 nan 8.360 nan 0.000 0.491 95 I N 0.028 120.494 120.570 -0.174 0.000 2.286 95 I HA -0.191 3.979 4.170 0.000 0.000 0.248 95 I C 0.734 176.649 176.117 -0.337 0.000 1.115 95 I CA 0.896 62.000 61.300 -0.326 0.000 1.392 95 I CB -0.155 37.490 38.000 -0.592 0.000 1.065 95 I HN -0.090 nan 8.210 nan 0.000 0.418 96 F N 1.713 121.672 119.950 0.015 0.000 2.404 96 F HA 0.312 4.839 4.527 0.000 0.000 0.354 96 F C 0.590 176.396 175.800 0.010 0.000 1.122 96 F CA -0.738 57.266 58.000 0.008 0.000 1.080 96 F CB 0.835 39.836 39.000 0.001 0.000 1.131 96 F HN -0.157 nan 8.300 nan 0.000 0.471 97 K N 5.400 125.919 120.400 0.198 0.000 2.172 97 K HA 0.394 4.714 4.320 0.000 0.000 0.276 97 K C -2.660 173.998 176.600 0.096 0.000 1.013 97 K CA -1.868 54.487 56.287 0.114 0.000 0.913 97 K CB 1.127 33.675 32.500 0.079 0.000 1.055 97 K HN 0.182 nan 8.250 nan 0.000 0.461 98 P HA -0.006 nan 4.420 nan 0.000 0.261 98 P C 0.210 177.529 177.300 0.032 0.000 1.183 98 P CA 0.816 63.942 63.100 0.042 0.000 0.761 98 P CB 0.704 32.425 31.700 0.035 0.000 0.785 99 G N 2.370 111.180 108.800 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 -0.023 174.881 174.900 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 1.496 121.707 120.200 0.018 0.000 2.392 100 E HA 0.422 4.772 4.350 0.000 0.000 0.264 100 E C 0.448 177.023 176.600 -0.042 0.000 1.024 100 E CA 0.012 56.419 56.400 0.012 0.000 0.903 100 E CB 0.656 30.396 29.700 0.066 0.000 0.963 100 E HN 0.339 nan 8.360 nan 0.000 0.432 101 R N 1.108 121.579 120.500 -0.048 0.000 2.486 101 R HA 0.433 4.773 4.340 0.000 0.000 0.286 101 R C -0.420 175.804 176.300 -0.127 0.000 0.999 101 R CA -0.629 55.422 56.100 -0.082 0.000 0.993 101 R CB 1.236 31.505 30.300 -0.052 0.000 1.084 101 R HN 0.352 nan 8.270 nan 0.000 0.487 102 V N -1.546 118.262 119.914 -0.175 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 -1.240 60.924 62.300 -0.227 0.000 0.980 102 V CB 2.461 34.004 31.823 -0.467 0.000 1.033 102 V HN 0.539 nan 8.190 nan 0.000 0.429 103 D N 2.007 122.337 120.400 -0.117 0.000 2.232 103 D HA 0.596 5.236 4.640 0.000 0.000 0.242 103 D C -0.538 175.714 176.300 -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 2.852 122.725 119.914 -0.069 0.000 2.378 104 V HA 0.298 4.418 4.120 0.000 0.000 0.288 104 V C 0.312 176.381 176.094 -0.042 0.000 1.016 104 V CA -0.541 61.725 62.300 -0.058 0.000 0.840 104 V CB 1.723 33.508 31.823 -0.064 0.000 0.994 104 V HN 0.477 nan 8.190 nan 0.000 0.431 105 T N 3.839 118.373 114.554 -0.032 0.000 2.837 105 T HA 0.775 5.125 4.350 0.000 0.000 0.285 105 T C 0.402 175.082 174.700 -0.033 0.000 0.984 105 T CA -0.177 61.906 62.100 -0.029 0.000 1.049 105 T CB 1.673 70.528 68.868 -0.021 0.000 0.947 105 T HN 1.005 nan 8.240 nan 0.000 0.472 106 G N 0.769 109.547 108.800 -0.037 0.000 2.645 106 G HA2 0.560 4.520 3.960 0.000 0.000 0.292 106 G HA3 0.560 4.520 3.960 0.000 0.000 0.292 106 G C -1.221 173.650 174.900 -0.047 0.000 1.415 106 G CA -0.723 44.350 45.100 -0.044 0.000 0.785 106 G HN 0.545 nan 8.290 nan 0.000 0.483 107 T N 1.644 116.166 114.554 -0.053 0.000 2.781 107 T HA 0.518 4.868 4.350 0.000 0.000 0.305 107 T C 0.881 175.537 174.700 -0.073 0.000 1.001 107 T CA -0.153 61.912 62.100 -0.057 0.000 0.950 107 T CB 0.616 69.453 68.868 -0.051 0.000 0.955 107 T HN 0.945 nan 8.240 nan 0.000 0.471 108 S N 3.722 119.368 115.700 -0.090 0.000 2.572 108 S HA 0.169 4.639 4.470 0.000 0.000 0.267 108 S C 0.215 174.735 174.600 -0.133 0.000 1.361 108 S CA -0.603 57.525 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 0.569 nan 8.310 nan 0.000 0.553 109 K N 0.623 120.936 120.400 -0.146 0.000 2.326 109 K HA 0.309 4.629 4.320 0.000 0.000 0.275 109 K C 0.657 177.142 176.600 -0.191 0.000 1.018 109 K CA 0.230 56.434 56.287 -0.139 0.000 0.962 109 K CB 0.288 32.716 32.500 -0.120 0.000 0.953 109 K HN 0.773 nan 8.250 nan 0.000 0.475 110 G N 2.274 110.989 108.800 -0.143 0.000 2.365 110 G HA2 0.049 4.009 3.960 0.000 0.000 0.293 110 G HA3 0.049 4.009 3.960 0.000 0.000 0.293 110 G C 0.262 175.068 174.900 -0.157 0.000 1.128 110 G CA -0.493 44.514 45.100 -0.154 0.000 0.971 110 G HN 0.629 nan 8.290 nan 0.000 0.422 111 R N 2.531 122.883 120.500 -0.247 0.000 2.393 111 R HA 0.271 4.611 4.340 0.000 0.000 0.244 111 R C 1.617 177.858 176.300 -0.098 0.000 0.920 111 R CA 0.195 56.193 56.100 -0.170 0.000 1.076 111 R CB 0.327 30.500 30.300 -0.212 0.000 1.119 111 R HN 0.817 nan 8.270 nan 0.000 0.524 112 G N 2.104 110.844 108.800 -0.100 0.000 2.575 112 G HA2 -0.370 3.591 3.960 0.000 0.000 0.267 112 G HA3 -0.370 3.591 3.960 0.000 0.000 0.267 112 G C -0.306 174.643 174.900 0.082 0.000 1.264 112 G CA -0.091 45.050 45.100 0.069 0.000 0.935 112 G HN 0.369 nan 8.290 nan 0.000 0.568 113 F N 3.084 123.066 119.950 0.054 0.000 2.670 113 F HA 0.495 5.022 4.527 0.000 0.000 0.345 113 F C 1.306 177.105 175.800 -0.000 0.000 1.303 113 F CA 0.511 58.536 58.000 0.042 0.000 1.172 113 F CB -0.662 38.362 39.000 0.040 0.000 1.602 113 F HN 0.792 nan 8.300 nan 0.000 0.679 114 A N 3.522 126.311 122.820 -0.051 0.000 2.371 114 A HA 0.530 4.850 4.320 0.000 0.000 0.257 114 A C 0.821 178.334 177.584 -0.118 0.000 1.089 114 A CA -0.003 52.014 52.037 -0.032 0.000 0.794 114 A CB 0.008 19.023 19.000 0.026 0.000 1.029 114 A HN 0.745 nan 8.150 nan 0.000 0.488 115 G N -0.493 108.271 108.800 -0.061 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 1.016 175.791 174.900 -0.209 0.000 1.229 115 G CA 0.209 45.253 45.100 -0.094 0.000 0.843 115 G HN 1.295 nan 8.290 nan 0.000 0.578 116 V N 2.404 122.177 119.914 -0.235 0.000 2.343 116 V HA -0.187 3.933 4.120 0.000 0.000 0.247 116 V C 2.542 178.436 176.094 -0.333 0.000 1.051 116 V CA 2.692 64.770 62.300 -0.370 0.000 1.036 116 V CB -0.476 31.058 31.823 -0.482 0.000 0.654 116 V HN 0.790 nan 8.190 nan 0.000 0.451 117 M N -0.858 118.652 119.600 -0.150 0.000 2.213 117 M HA -0.130 4.350 4.480 0.000 0.000 0.263 117 M C 2.194 178.472 176.300 -0.036 0.000 1.062 117 M CA 1.811 57.112 55.300 0.001 0.000 1.105 117 M CB -0.259 32.369 32.600 0.046 0.000 1.385 117 M HN 0.187 nan 8.290 nan 0.000 0.417 118 K N 0.231 120.572 120.400 -0.097 0.000 2.103 118 K HA -0.082 4.238 4.320 0.000 0.000 0.204 118 K C 1.993 178.465 176.600 -0.213 0.000 1.052 118 K CA 1.023 57.256 56.287 -0.090 0.000 0.945 118 K CB -0.215 32.252 32.500 -0.055 0.000 0.722 118 K HN 0.388 nan 8.250 nan 0.000 0.443 119 R N -0.816 119.409 120.500 -0.457 0.000 2.060 119 R HA -0.083 4.257 4.340 0.000 0.000 0.218 119 R C 1.789 177.563 176.300 -0.877 0.000 1.200 119 R CA 1.568 57.020 56.100 -1.079 0.000 0.935 119 R CB -0.444 29.063 30.300 -1.321 0.000 0.814 119 R HN 0.160 nan 8.270 nan 0.000 0.460 120 W N 1.173 122.257 121.300 -0.360 0.000 3.292 120 W HA 0.154 4.814 4.660 0.000 0.000 0.263 120 W C 0.215 176.790 176.519 0.092 0.000 1.318 120 W CA -0.438 56.849 57.345 -0.096 0.000 1.663 120 W CB -0.205 29.300 29.460 0.076 0.000 1.114 120 W HN 0.375 nan 8.180 nan 0.000 0.706 121 N N -0.172 118.630 118.700 0.170 0.000 2.738 121 N HA -0.221 4.519 4.740 0.000 0.000 0.249 121 N C -0.100 175.597 175.510 0.311 0.000 1.047 121 N CA 0.402 53.558 53.050 0.177 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 -0.093 119.896 119.950 0.065 0.000 2.080 122 F HA 0.320 4.847 4.527 0.000 0.000 0.258 122 F C 1.988 177.810 175.800 0.037 0.000 1.131 122 F CA 0.690 58.724 58.000 0.057 0.000 1.242 122 F CB -0.359 38.680 39.000 0.065 0.000 1.701 122 F HN 0.198 nan 8.300 nan 0.000 0.494 123 A N -0.906 122.036 122.820 0.203 0.000 2.312 123 A HA 0.502 4.822 4.320 0.000 0.000 0.215 123 A C 1.339 178.996 177.584 0.122 0.000 1.256 123 A CA 0.775 52.873 52.037 0.102 0.000 0.966 123 A CB -0.603 18.410 19.000 0.021 0.000 1.053 123 A HN 1.224 nan 8.150 nan 0.000 0.510 124 G N -0.373 108.537 108.800 0.182 0.000 2.601 124 G HA2 0.192 4.152 3.960 0.000 0.000 0.306 124 G HA3 0.192 4.152 3.960 0.000 0.000 0.306 124 G C 0.879 175.855 174.900 0.128 0.000 1.172 124 G CA 0.517 45.715 45.100 0.163 0.000 0.966 124 G HN 2.125 nan 8.290 nan 0.000 0.542 125 G N -1.247 107.617 108.800 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 -3.299 171.653 174.900 0.088 0.000 1.402 125 G CA 0.205 45.353 45.100 0.081 0.000 0.784 125 G HN 0.752 nan 8.290 nan 0.000 0.482 126 P HA 0.253 nan 4.420 nan 0.000 0.267 126 P C -0.385 176.995 177.300 0.133 0.000 1.200 126 P CA 0.008 63.165 63.100 0.095 0.000 0.772 126 P CB 0.881 32.644 31.700 0.106 0.000 0.855 127 D N -0.704 119.758 120.400 0.103 0.000 2.379 127 D HA -0.015 4.625 4.640 0.000 0.000 0.208 127 D C 1.334 177.678 176.300 0.074 0.000 1.065 127 D CA 0.699 54.755 54.000 0.093 0.000 0.848 127 D CB 0.349 41.140 40.800 -0.015 0.000 0.949 127 D HN 0.371 nan 8.370 nan 0.000 0.509 128 S N -1.262 114.435 115.700 -0.005 0.000 3.334 128 S HA 0.014 4.484 4.470 0.000 0.000 0.224 128 S C 1.661 176.205 174.600 -0.094 0.000 0.959 128 S CA -0.207 57.921 58.200 -0.120 0.000 0.815 128 S CB -0.071 62.883 63.200 -0.411 0.000 0.861 128 S HN 0.106 nan 8.310 nan 0.000 0.596 129 H N 2.396 121.517 119.070 0.086 0.000 2.357 129 H HA 0.210 4.766 4.556 0.000 0.000 0.301 129 H C 1.643 177.006 175.328 0.058 0.000 1.082 129 H CA 1.033 57.119 56.048 0.063 0.000 1.342 129 H CB -1.026 28.760 29.762 0.040 0.000 1.389 129 H HN 0.576 nan 8.280 nan 0.000 0.511 130 G N 0.358 109.255 108.800 0.161 0.000 2.683 130 G HA2 0.337 4.297 3.960 0.000 0.000 0.260 130 G HA3 0.337 4.297 3.960 0.000 0.000 0.260 130 G C -0.134 174.794 174.900 0.045 0.000 1.238 130 G CA 0.114 45.260 45.100 0.076 0.000 0.934 130 G HN 0.473 nan 8.290 nan 0.000 0.534 131 A N -1.033 121.781 122.820 -0.009 0.000 2.462 131 A HA 0.229 4.549 4.320 0.000 0.000 0.243 131 A C 0.785 178.300 177.584 -0.115 0.000 1.076 131 A CA -0.243 51.785 52.037 -0.016 0.000 0.773 131 A CB -0.061 18.915 19.000 -0.040 0.000 1.010 131 A HN 0.844 nan 8.150 nan 0.000 0.493 132 H N 1.350 120.342 119.070 -0.131 0.000 2.787 132 H HA 0.048 4.604 4.556 0.000 0.000 0.302 132 H C 0.382 175.585 175.328 -0.210 0.000 1.098 132 H CA 0.288 56.251 56.048 -0.142 0.000 1.192 132 H CB 0.349 30.225 29.762 0.190 0.000 1.316 132 H HN 0.536 nan 8.280 nan 0.000 0.590 133 K N 0.497 120.750 120.400 -0.245 0.000 2.399 133 K HA 0.062 4.382 4.320 0.000 0.000 0.196 133 K C 1.054 177.537 176.600 -0.195 0.000 1.117 133 K CA 0.275 56.477 56.287 -0.142 0.000 0.965 133 K CB 0.789 33.220 32.500 -0.116 0.000 0.983 133 K HN 0.228 nan 8.250 nan 0.000 0.531 134 I N -1.328 119.068 120.570 -0.289 0.000 3.816 134 I HA 0.237 4.407 4.170 0.000 0.000 0.334 134 I C 1.117 177.231 176.117 -0.005 0.000 1.551 134 I CA -0.213 61.001 61.300 -0.143 0.000 1.153 134 I CB -0.538 37.365 38.000 -0.160 0.000 1.197 134 I HN -0.077 nan 8.210 nan 0.000 0.439 135 H N 2.417 121.524 119.070 0.061 0.000 2.353 135 H HA 0.040 4.596 4.556 0.000 0.000 0.298 135 H C 0.909 176.273 175.328 0.060 0.000 1.103 135 H CA 1.574 57.627 56.048 0.008 0.000 1.293 135 H CB 0.106 29.823 29.762 -0.075 0.000 1.372 135 H HN 0.475 nan 8.280 nan 0.000 0.501 136 R N 0.324 120.956 120.500 0.220 0.000 2.662 136 R HA 0.166 4.506 4.340 0.000 0.000 0.396 136 R C -0.184 176.155 176.300 0.064 0.000 1.096 136 R CA -0.147 56.025 56.100 0.120 0.000 1.081 136 R CB 0.849 31.185 30.300 0.060 0.000 1.382 136 R HN 0.293 nan 8.270 nan 0.000 0.580 137 H N 1.093 120.206 119.070 0.072 0.000 2.495 137 H HA 0.156 4.712 4.556 0.000 0.000 0.350 137 H C -1.416 173.984 175.328 0.119 0.000 1.202 137 H CA -1.597 54.494 56.048 0.071 0.000 1.322 137 H CB 1.892 31.681 29.762 0.045 0.000 1.544 137 H HN -0.070 nan 8.280 nan 0.000 0.565 138 P HA 0.055 nan 4.420 nan 0.000 0.240 138 P C 0.914 178.359 177.300 0.242 0.000 1.190 138 P CA 1.021 64.295 63.100 0.289 0.000 0.781 138 P CB 0.920 32.738 31.700 0.196 0.000 0.931 139 G N 0.700 109.622 108.800 0.203 0.000 2.561 139 G HA2 -0.295 3.665 3.960 0.000 0.000 0.289 139 G HA3 -0.295 3.665 3.960 0.000 0.000 0.289 139 G C 0.221 175.180 174.900 0.099 0.000 1.169 139 G CA 0.257 45.429 45.100 0.121 0.000 0.980 139 G HN 0.552 nan 8.290 nan 0.000 0.550 140 S N 0.073 115.816 115.700 0.072 0.000 2.600 140 S HA 0.531 5.001 4.470 0.000 0.000 0.265 140 S C 1.575 176.220 174.600 0.076 0.000 1.325 140 S CA 0.734 58.968 58.200 0.058 0.000 1.002 140 S CB 0.552 63.775 63.200 0.038 0.000 0.921 140 S HN 1.623 nan 8.310 nan 0.000 0.554 141 I N -0.855 119.751 120.570 0.060 0.000 4.864 141 I HA 0.574 4.744 4.170 0.000 0.000 0.337 141 I C 0.529 176.677 176.117 0.053 0.000 1.283 141 I CA -0.303 61.037 61.300 0.067 0.000 1.350 141 I CB 0.257 38.289 38.000 0.054 0.000 1.412 141 I HN 0.655 nan 8.210 nan 0.000 0.487 142 G N 0.746 109.564 108.800 0.030 0.000 2.706 142 G HA2 0.428 4.388 3.960 0.000 0.000 0.307 142 G HA3 0.428 4.388 3.960 0.000 0.000 0.307 142 G C -1.626 173.281 174.900 0.012 0.000 1.307 142 G CA -0.613 44.488 45.100 0.001 0.000 0.790 142 G HN 0.237 nan 8.290 nan 0.000 0.503 143 N N -1.139 117.555 118.700 -0.010 0.000 2.849 143 N HA 0.505 5.245 4.740 0.000 0.000 0.307 143 N C 0.669 176.172 175.510 -0.010 0.000 1.370 143 N CA -0.900 52.153 53.050 0.005 0.000 0.790 143 N CB 0.662 39.161 38.487 0.021 0.000 1.117 143 N HN 0.183 nan 8.380 nan 0.000 0.495 144 R N 1.018 121.513 120.500 -0.008 0.000 2.641 144 R HA 0.295 4.635 4.340 0.000 0.000 0.197 144 R C 1.216 177.505 176.300 -0.018 0.000 1.408 144 R CA -0.266 55.827 56.100 -0.011 0.000 1.040 144 R CB -0.545 29.752 30.300 -0.005 0.000 2.279 144 R HN 0.346 nan 8.270 nan 0.000 0.520 145 K N 1.039 121.430 120.400 -0.014 0.000 2.286 145 K HA -0.086 4.234 4.320 0.000 0.000 0.203 145 K C 0.486 177.074 176.600 -0.019 0.000 1.045 145 K CA 1.375 57.653 56.287 -0.016 0.000 0.935 145 K CB -0.212 32.282 32.500 -0.010 0.000 0.737 145 K HN 0.562 nan 8.250 nan 0.000 0.460 146 T N -1.788 112.757 114.554 -0.015 0.000 2.841 146 T HA 0.267 4.617 4.350 0.000 0.000 0.285 146 T C -2.036 172.656 174.700 -0.013 0.000 0.991 146 T CA -1.942 60.151 62.100 -0.012 0.000 0.966 146 T CB 2.190 71.058 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 1.285 178.547 177.300 -0.064 0.000 1.153 147 P CA 1.353 64.423 63.100 -0.050 0.000 0.798 147 P CB -0.320 31.323 31.700 -0.096 0.000 0.796 148 G N 0.708 109.461 108.800 -0.079 0.000 2.157 148 G HA2 -0.236 3.724 3.960 0.000 0.000 0.248 148 G HA3 -0.236 3.724 3.960 0.000 0.000 0.248 148 G C 0.325 175.174 174.900 -0.086 0.000 0.979 148 G CA 0.432 45.492 45.100 -0.067 0.000 0.650 148 G HN 0.681 nan 8.290 nan 0.000 0.529 149 R N -1.855 118.562 120.500 -0.138 0.000 3.315 149 R HA 0.871 5.211 4.340 0.000 0.000 0.239 149 R C -1.147 175.005 176.300 -0.248 0.000 1.532 149 R CA -0.632 55.378 56.100 -0.150 0.000 1.033 149 R CB 1.163 31.389 30.300 -0.123 0.000 1.586 149 R HN 0.375 nan 8.270 nan 0.000 0.512 150 V N 1.180 120.953 119.914 -0.235 0.000 2.638 150 V HA 0.334 4.454 4.120 0.000 0.000 0.306 150 V C -1.299 174.655 176.094 -0.234 0.000 1.052 150 V CA -0.938 61.192 62.300 -0.284 0.000 0.885 150 V CB 1.506 33.259 31.823 -0.117 0.000 0.999 150 V HN 0.527 nan 8.190 nan 0.000 0.424 151 Y N 2.940 123.232 120.300 -0.013 0.000 2.729 151 Y HA 0.113 4.663 4.550 0.000 0.000 0.331 151 Y C 1.157 177.045 175.900 -0.020 0.000 1.208 151 Y CA -0.057 58.031 58.100 -0.019 0.000 1.521 151 Y CB -0.050 38.392 38.460 -0.030 0.000 1.233 151 Y HN 0.451 nan 8.280 nan 0.000 0.539 152 K N 2.030 122.498 120.400 0.114 0.000 2.485 152 K HA 0.173 4.493 4.320 0.000 0.000 0.277 152 K C 1.112 177.747 176.600 0.058 0.000 0.990 152 K CA 0.856 57.182 56.287 0.065 0.000 0.994 152 K CB 0.195 32.724 32.500 0.048 0.000 0.906 152 K HN 1.061 nan 8.250 nan 0.000 0.488 153 G N 1.854 110.677 108.800 0.039 0.000 2.159 153 G HA2 -0.297 3.663 3.960 0.000 0.000 0.256 153 G HA3 -0.297 3.663 3.960 0.000 0.000 0.256 153 G C 0.066 174.946 174.900 -0.034 0.000 0.977 153 G CA 0.360 45.469 45.100 0.015 0.000 0.652 153 G HN 0.536 nan 8.290 nan 0.000 0.531 154 K N 1.270 121.669 120.400 -0.003 0.000 2.436 154 K HA 0.351 4.671 4.320 0.000 0.000 0.275 154 K C 0.790 177.318 176.600 -0.120 0.000 0.999 154 K CA 0.121 56.387 56.287 -0.035 0.000 0.980 154 K CB 0.262 32.790 32.500 0.048 0.000 0.919 154 K HN 0.291 nan 8.250 nan 0.000 0.484 155 K N 4.834 125.055 120.400 -0.298 0.000 2.402 155 K HA 0.121 4.441 4.320 0.000 0.000 0.285 155 K C -0.312 176.206 176.600 -0.137 0.000 1.054 155 K CA 0.567 56.514 56.287 -0.567 0.000 1.001 155 K CB 0.383 32.137 32.500 -1.242 0.000 0.946 155 K HN 0.506 nan 8.250 nan 0.000 0.473 156 M N 1.451 121.125 119.600 0.124 0.000 2.520 156 M HA 0.329 4.809 4.480 0.000 0.000 0.283 156 M C -0.752 175.568 176.300 0.033 0.000 1.237 156 M CA -1.029 54.300 55.300 0.048 0.000 0.885 156 M CB 2.159 34.780 32.600 0.035 0.000 1.727 156 M HN 0.588 nan 8.290 nan 0.000 0.468 157 A N 1.149 123.907 122.820 -0.102 0.000 2.540 157 A HA 0.683 5.003 4.320 0.000 0.000 0.239 157 A C 0.427 177.746 177.584 -0.441 0.000 1.061 157 A CA 0.845 52.736 52.037 -0.243 0.000 0.758 157 A CB -0.320 18.582 19.000 -0.162 0.000 0.991 157 A HN 1.041 nan 8.150 nan 0.000 0.502 158 G N 0.129 108.501 108.800 -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 -0.746 173.789 174.900 -0.609 0.000 1.369 158 G CA -0.539 43.971 45.100 -0.984 0.000 0.821 158 G HN 1.153 nan 8.290 nan 0.000 0.536 159 H N -0.371 118.437 119.070 -0.436 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 1.438 57.400 56.048 -0.144 0.000 1.397 159 H CB 0.308 30.051 29.762 -0.031 0.000 1.377 159 H HN 0.710 nan 8.280 nan 0.000 0.585 160 Y N 3.863 123.700 120.300 -0.772 0.000 2.558 160 Y HA 0.389 4.939 4.550 0.000 0.000 0.333 160 Y C -0.344 175.238 175.900 -0.530 0.000 1.125 160 Y CA 0.328 58.083 58.100 -0.575 0.000 1.039 160 Y CB 0.873 39.034 38.460 -0.499 0.000 1.331 160 Y HN 1.082 nan 8.280 nan 0.000 0.456 161 G N 2.208 110.386 108.800 -1.036 0.000 2.725 161 G HA2 0.316 4.276 3.960 0.000 0.000 0.220 161 G HA3 0.316 4.276 3.960 0.000 0.000 0.220 161 G C 0.253 174.888 174.900 -0.443 0.000 1.357 161 G CA 0.408 45.011 45.100 -0.829 0.000 0.866 161 G HN 2.482 nan 8.290 nan 0.000 0.548 162 A N -0.751 121.895 122.820 -0.289 0.000 2.610 162 A HA 0.224 4.544 4.320 0.000 0.000 0.299 162 A C 0.570 178.112 177.584 -0.069 0.000 1.487 162 A CA 3.291 55.247 52.037 -0.135 0.000 0.743 162 A CB -1.854 17.109 19.000 -0.061 0.000 1.070 162 A HN 2.366 nan 8.150 nan 0.000 0.439 163 E N -1.404 118.742 120.200 -0.090 0.000 2.446 163 E HA 0.666 5.016 4.350 0.000 0.000 0.276 163 E C -0.102 176.471 176.600 -0.044 0.000 0.969 163 E CA -1.351 55.023 56.400 -0.043 0.000 0.800 163 E CB 0.848 30.529 29.700 -0.033 0.000 1.341 163 E HN 0.456 nan 8.360 nan 0.000 0.460 164 R N 1.282 121.767 120.500 -0.024 0.000 2.446 164 R HA 0.232 4.572 4.340 0.000 0.000 0.314 164 R C -1.201 175.085 176.300 -0.024 0.000 1.003 164 R CA 0.072 56.158 56.100 -0.024 0.000 1.018 164 R CB 0.216 30.508 30.300 -0.014 0.000 0.945 164 R HN 0.389 nan 8.270 nan 0.000 0.419 165 V N 3.562 123.458 119.914 -0.031 0.000 2.841 165 V HA 0.349 4.469 4.120 0.000 0.000 0.310 165 V C -0.612 175.466 176.094 -0.027 0.000 1.090 165 V CA -0.735 61.549 62.300 -0.027 0.000 0.930 165 V CB 2.656 34.456 31.823 -0.039 0.000 1.014 165 V HN 0.804 nan 8.190 nan 0.000 0.425 166 T N 3.131 117.673 114.554 -0.021 0.000 2.930 166 T HA 0.380 4.730 4.350 0.000 0.000 0.313 166 T C -0.445 174.241 174.700 -0.023 0.000 1.019 166 T CA -0.214 61.872 62.100 -0.023 0.000 1.004 166 T CB 1.435 70.292 68.868 -0.019 0.000 0.987 166 T HN 0.499 nan 8.240 nan 0.000 0.456 167 V N 5.123 125.019 119.914 -0.030 0.000 3.003 167 V HA 0.626 4.746 4.120 0.000 0.000 0.305 167 V C -0.342 175.731 176.094 -0.035 0.000 1.078 167 V CA -0.093 62.189 62.300 -0.031 0.000 1.083 167 V CB 0.970 32.771 31.823 -0.036 0.000 1.039 167 V HN 0.850 nan 8.190 nan 0.000 0.481 168 M N 3.456 123.036 119.600 -0.034 0.000 2.631 168 M HA 0.450 4.930 4.480 0.000 0.000 0.288 168 M C 0.371 176.647 176.300 -0.040 0.000 1.260 168 M CA -0.625 54.653 55.300 -0.037 0.000 0.842 168 M CB 1.890 34.474 32.600 -0.026 0.000 1.743 168 M HN 0.714 nan 8.290 nan 0.000 0.461 169 N N 0.349 119.022 118.700 -0.046 0.000 2.714 169 N HA -0.164 4.576 4.740 0.000 0.000 0.250 169 N C -1.190 174.289 175.510 -0.053 0.000 1.117 169 N CA 0.079 53.102 53.050 -0.045 0.000 0.719 169 N CB -1.067 37.402 38.487 -0.030 0.000 1.081 169 N HN 0.421 nan 8.380 nan 0.000 0.557 170 L N 1.720 122.902 121.223 -0.068 0.000 2.456 170 L HA 0.071 4.411 4.340 0.000 0.000 0.277 170 L C 0.999 177.817 176.870 -0.086 0.000 1.124 170 L CA -0.001 54.795 54.840 -0.073 0.000 0.880 170 L CB 0.125 42.135 42.059 -0.082 0.000 1.192 170 L HN 0.238 nan 8.230 nan 0.000 0.463 171 E N 3.210 123.371 120.200 -0.065 0.000 2.376 171 E HA 0.159 4.509 4.350 0.000 0.000 0.266 171 E C -0.666 175.892 176.600 -0.070 0.000 1.009 171 E CA -0.783 55.581 56.400 -0.061 0.000 0.902 171 E CB 1.021 30.698 29.700 -0.038 0.000 0.972 171 E HN 0.246 nan 8.360 nan 0.000 0.439 172 V N 5.613 125.478 119.914 -0.082 0.000 2.421 172 V HA -0.016 4.104 4.120 0.000 0.000 0.271 172 V C 0.751 176.827 176.094 -0.030 0.000 1.031 172 V CA -0.253 62.002 62.300 -0.075 0.000 1.032 172 V CB 0.242 32.015 31.823 -0.084 0.000 1.009 172 V HN 0.607 nan 8.190 nan 0.000 0.477 173 V N 3.534 123.433 119.914 -0.026 0.000 4.057 173 V HA 0.179 4.299 4.120 0.000 0.000 0.264 173 V C 0.777 176.875 176.094 0.006 0.000 0.923 173 V CA -0.641 61.653 62.300 -0.010 0.000 0.799 173 V CB 0.212 32.025 31.823 -0.015 0.000 1.166 173 V HN 0.797 nan 8.190 nan 0.000 0.375 174 D N 0.583 120.989 120.400 0.011 0.000 2.472 174 D HA 0.085 4.725 4.640 0.000 0.000 0.248 174 D C -0.591 175.725 176.300 0.026 0.000 1.174 174 D CA 0.504 54.517 54.000 0.021 0.000 0.883 174 D CB 0.851 41.665 40.800 0.022 0.000 1.149 174 D HN 0.414 nan 8.370 nan 0.000 0.488 175 V N 5.877 125.813 119.914 0.038 0.000 2.370 175 V HA 0.374 4.495 4.120 0.000 0.000 0.283 175 V C -0.504 175.616 176.094 0.042 0.000 1.023 175 V CA -0.764 61.565 62.300 0.049 0.000 0.857 175 V CB 1.122 32.991 31.823 0.076 0.000 0.985 175 V HN 0.356 nan 8.190 nan 0.000 0.443 176 I N 10.713 131.306 120.570 0.038 0.000 2.291 176 I HA 0.446 4.616 4.170 0.000 0.000 0.290 176 I C -1.342 174.793 176.117 0.031 0.000 1.050 176 I CA -2.056 59.263 61.300 0.031 0.000 1.245 176 I CB 1.798 39.814 38.000 0.026 0.000 1.405 176 I HN 0.506 nan 8.210 nan 0.000 0.478 177 P HA -0.096 nan 4.420 nan 0.000 0.231 177 P C 1.123 178.432 177.300 0.014 0.000 1.168 177 P CA 0.634 63.746 63.100 0.020 0.000 0.779 177 P CB 0.461 32.172 31.700 0.017 0.000 0.844 178 E N 0.579 120.788 120.200 0.014 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 1.038 57.445 56.400 0.011 0.000 0.859 178 E CB -0.221 29.486 29.700 0.012 0.000 0.780 178 E HN 0.087 nan 8.360 nan 0.000 0.523 179 E N -1.300 118.908 120.200 0.013 0.000 2.671 179 E HA 0.143 4.493 4.350 0.000 0.000 0.204 179 E C -0.523 176.087 176.600 0.017 0.000 0.940 179 E CA 0.290 56.699 56.400 0.014 0.000 1.328 179 E CB 0.219 29.930 29.700 0.017 0.000 1.214 179 E HN 0.142 nan 8.360 nan 0.000 0.624 180 N N 0.153 118.863 118.700 0.018 0.000 2.850 180 N HA -0.164 4.576 4.740 0.000 0.000 0.249 180 N C -0.592 174.943 175.510 0.043 0.000 1.060 180 N CA 0.650 53.712 53.050 0.021 0.000 0.825 180 N CB -1.118 37.370 38.487 0.002 0.000 1.132 180 N HN 0.208 nan 8.380 nan 0.000 0.564 181 L N 0.254 121.503 121.223 0.043 0.000 2.468 181 L HA 0.585 4.925 4.340 0.000 0.000 0.254 181 L C 0.536 177.440 176.870 0.057 0.000 1.171 181 L CA -0.303 54.567 54.840 0.049 0.000 0.809 181 L CB 0.646 42.727 42.059 0.037 0.000 1.155 181 L HN 0.234 nan 8.230 nan 0.000 0.473 182 L N 1.861 123.115 121.223 0.052 0.000 2.661 182 L HA 0.409 4.749 4.340 0.000 0.000 0.263 182 L C -1.192 175.690 176.870 0.020 0.000 0.956 182 L CA -0.210 54.660 54.840 0.051 0.000 0.918 182 L CB 1.359 43.467 42.059 0.081 0.000 1.280 182 L HN 0.235 nan 8.230 nan 0.000 0.416 183 L N 5.081 126.309 121.223 0.008 0.000 2.399 183 L HA 0.840 5.180 4.340 0.000 0.000 0.266 183 L C 0.035 176.886 176.870 -0.031 0.000 1.114 183 L CA -0.130 54.703 54.840 -0.010 0.000 0.804 183 L CB 1.676 43.730 42.059 -0.008 0.000 1.146 183 L HN 0.483 nan 8.230 nan 0.000 0.451 184 V N -0.108 119.781 119.914 -0.041 0.000 3.165 184 V HA 0.440 4.560 4.120 0.000 0.000 0.309 184 V C 0.203 176.265 176.094 -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 1.269 121.636 120.400 -0.056 0.000 3.077 185 K HA 0.297 4.617 4.320 0.000 0.000 0.269 185 K C 1.019 177.591 176.600 -0.047 0.000 0.973 185 K CA 0.970 57.228 56.287 -0.049 0.000 1.162 185 K CB -0.723 31.749 32.500 -0.047 0.000 1.079 185 K HN 1.157 nan 8.250 nan 0.000 0.456 186 G N 1.145 109.916 108.800 -0.047 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 0.031 174.906 174.900 -0.042 0.000 1.326 186 G CA 0.046 45.119 45.100 -0.045 0.000 0.983 186 G HN 0.626 nan 8.290 nan 0.000 0.555 187 A N 0.035 122.831 122.820 -0.039 0.000 2.583 187 A HA 0.486 4.806 4.320 0.000 0.000 0.249 187 A C 0.408 177.968 177.584 -0.040 0.000 1.035 187 A CA 1.569 53.584 52.037 -0.037 0.000 0.777 187 A CB 0.060 19.041 19.000 -0.033 0.000 0.942 187 A HN 2.320 nan 8.150 nan 0.000 0.516 188 V N 5.790 125.679 119.914 -0.041 0.000 2.817 188 V HA 0.612 4.732 4.120 0.000 0.000 0.303 188 V C -2.563 173.504 176.094 -0.045 0.000 1.151 188 V CA -1.771 60.503 62.300 -0.043 0.000 0.929 188 V CB 2.435 34.233 31.823 -0.043 0.000 1.030 188 V HN 0.882 nan 8.190 nan 0.000 0.427 189 P HA 0.470 nan 4.420 nan 0.000 0.271 189 P C 0.212 177.479 177.300 -0.055 0.000 1.233 189 P CA 1.457 64.525 63.100 -0.053 0.000 0.789 189 P CB 0.657 32.327 31.700 -0.051 0.000 0.951 190 G N 0.876 109.639 108.800 -0.062 0.000 2.712 190 G HA2 -0.060 3.900 3.960 0.000 0.000 0.686 190 G HA3 -0.060 3.900 3.960 0.000 0.000 0.686 190 G C -3.044 171.823 174.900 -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 0.225 nan 4.420 nan 0.000 0.279 191 P C -0.114 177.162 177.300 -0.041 0.000 1.276 191 P CA -0.731 62.341 63.100 -0.047 0.000 0.801 191 P CB 0.688 32.360 31.700 -0.046 0.000 1.127 192 N N -0.034 118.645 118.700 -0.034 0.000 2.605 192 N HA 0.230 4.970 4.740 0.000 0.000 0.282 192 N C 0.781 176.274 175.510 -0.028 0.000 1.206 192 N CA 0.249 53.282 53.050 -0.028 0.000 1.074 192 N CB -0.430 38.044 38.487 -0.021 0.000 1.434 192 N HN 0.687 nan 8.380 nan 0.000 0.506 193 G N 0.468 109.246 108.800 -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 0.425 175.288 174.900 -0.061 0.000 0.892 193 G CA -0.313 44.762 45.100 -0.040 0.000 0.858 193 G HN 0.560 nan 8.290 nan 0.000 0.625 194 G N 0.302 109.065 108.800 -0.062 0.000 2.594 194 G HA2 0.513 4.473 3.960 0.000 0.000 0.243 194 G HA3 0.513 4.473 3.960 0.000 0.000 0.243 194 G C 0.174 175.013 174.900 -0.102 0.000 1.229 194 G CA -0.068 44.987 45.100 -0.075 0.000 0.843 194 G HN 1.013 nan 8.290 nan 0.000 0.578 195 L N 2.130 123.281 121.223 -0.120 0.000 2.313 195 L HA 0.580 4.920 4.340 0.000 0.000 0.282 195 L C 0.053 176.860 176.870 -0.106 0.000 1.092 195 L CA -0.707 54.037 54.840 -0.161 0.000 0.831 195 L CB 0.837 42.790 42.059 -0.176 0.000 1.159 195 L HN 0.387 nan 8.230 nan 0.000 0.442 196 V N 4.217 124.075 119.914 -0.093 0.000 2.680 196 V HA 0.597 4.717 4.120 0.000 0.000 0.309 196 V C -0.134 175.950 176.094 -0.016 0.000 1.052 196 V CA -0.825 61.446 62.300 -0.048 0.000 0.908 196 V CB 1.540 33.340 31.823 -0.038 0.000 1.001 196 V HN 0.829 nan 8.190 nan 0.000 0.431 197 I N 1.883 122.451 120.570 -0.004 0.000 2.498 197 I HA 0.904 5.074 4.170 0.000 0.000 0.301 197 I C -0.846 175.281 176.117 0.018 0.000 0.984 197 I CA -0.862 60.454 61.300 0.026 0.000 1.204 197 I CB 2.067 40.080 38.000 0.022 0.000 1.362 197 I HN 0.439 nan 8.210 nan 0.000 0.471 198 V N 5.776 125.720 119.914 0.051 0.000 2.487 198 V HA 0.617 4.737 4.120 0.000 0.000 0.298 198 V C 0.058 176.194 176.094 0.069 0.000 1.028 198 V CA -0.506 61.803 62.300 0.015 0.000 0.860 198 V CB 1.541 33.365 31.823 0.002 0.000 0.991 198 V HN 0.855 nan 8.190 nan 0.000 0.427 199 R N 1.768 122.264 120.500 -0.006 0.000 2.922 199 R HA 0.550 4.890 4.340 0.000 0.000 0.256 199 R C -0.795 175.507 176.300 0.003 0.000 1.138 199 R CA -1.010 55.105 56.100 0.025 0.000 0.995 199 R CB 1.994 32.286 30.300 -0.014 0.000 1.226 199 R HN 0.748 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 0.125 4.475 4.350 0.000 0.000 0.278 200 E C -0.644 175.956 176.600 -0.001 0.000 1.032 200 E CA -0.194 56.228 56.400 0.037 0.000 0.854 200 E CB 0.985 30.725 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 0.139 4.489 4.350 0.000 0.000 0.295 201 T C -0.042 174.656 174.700 -0.003 0.000 1.007 201 T CA -0.321 61.767 62.100 -0.020 0.000 0.980 201 T CB 0.357 69.206 68.868 -0.032 0.000 1.036 201 T HN 0.266 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 0.639 177.240 176.600 0.001 0.000 1.052 202 K CA -0.370 55.919 56.287 0.002 0.000 1.030 202 K CB 0.809 33.311 32.500 0.004 0.000 1.522 202 K HN 0.422 nan 8.250 nan 0.000 0.543 203 K N 0.564 120.965 120.400 0.002 0.000 2.116 203 K HA 0.206 4.526 4.320 0.000 0.000 0.203 203 K C 0.153 176.756 176.600 0.005 0.000 1.052 203 K CA 1.054 57.342 56.287 0.001 0.000 0.952 203 K CB 0.425 32.925 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