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 2xqe_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKGILGVKVG MTRIFRDDRA VPVTVILAGP CPVVQRRTPE KDGYTAVQLG DATA SEQUENCE FLPQNPKRVN RPLKGHFAKA GVEPVRILRE IRDFNPEGDT VTVEIFKPGE DATA SEQUENCE RVDVTGTSKG RGFAGVMKRW NFAGGPDSHG AHKIHRHPGS IGNRKTPGRV DATA SEQUENCE YKGKKMAGHY GAERVTVMNL EVVDVIPEEN LLLVKGAVPG PNGGLVIVRE DATA SEQUENCE 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 0.000 176.285 176.300 -0.025 0.000 1.140 1 M CA 0.000 55.423 55.300 0.205 0.000 0.988 1 M CB 0.000 32.662 32.600 0.103 0.000 1.302 2 K N 1.066 121.524 120.400 0.096 0.000 2.290 2 K HA -0.016 4.304 4.320 0.000 0.000 0.237 2 K C 1.028 177.412 176.600 -0.359 0.000 1.358 2 K CA 0.924 57.125 56.287 -0.145 0.000 1.371 2 K CB -0.715 31.718 32.500 -0.111 0.000 0.826 2 K HN 0.721 nan 8.250 nan 0.000 0.512 3 G N 1.589 109.860 108.800 -0.882 0.000 2.583 3 G HA2 0.749 4.709 3.960 0.000 0.000 0.280 3 G HA3 0.749 4.709 3.960 0.000 0.000 0.280 3 G C -0.376 174.383 174.900 -0.235 0.000 1.376 3 G CA -0.651 44.181 45.100 -0.446 0.000 1.043 3 G HN 0.572 nan 8.290 nan 0.000 0.538 4 I N -0.948 119.581 120.570 -0.068 0.000 2.703 4 I HA -0.004 4.166 4.170 0.000 0.000 0.295 4 I C -0.798 175.370 176.117 0.087 0.000 1.632 4 I CA -0.737 60.594 61.300 0.052 0.000 1.221 4 I CB -0.288 37.775 38.000 0.105 0.000 1.620 4 I HN 0.440 nan 8.210 nan 0.000 0.449 5 L N 6.504 127.784 121.223 0.095 0.000 2.461 5 L HA 0.688 5.028 4.340 0.000 0.000 0.259 5 L C 0.977 177.755 176.870 -0.155 0.000 1.248 5 L CA 0.774 55.568 54.840 -0.078 0.000 0.823 5 L CB 0.307 42.310 42.059 -0.095 0.000 1.111 5 L HN 0.826 nan 8.230 nan 0.000 0.516 6 G N -0.474 107.870 108.800 -0.760 0.000 2.338 6 G HA2 0.383 4.343 3.960 0.000 0.000 0.295 6 G HA3 0.383 4.343 3.960 0.000 0.000 0.295 6 G C -2.186 172.390 174.900 -0.540 0.000 1.461 6 G CA -0.448 44.320 45.100 -0.553 0.000 0.817 6 G HN 0.448 nan 8.290 nan 0.000 0.556 7 V N 0.412 120.210 119.914 -0.194 0.000 2.540 7 V HA 0.726 4.846 4.120 0.000 0.000 0.302 7 V C 0.285 176.358 176.094 -0.036 0.000 1.035 7 V CA -0.998 61.235 62.300 -0.111 0.000 0.873 7 V CB 1.461 33.289 31.823 0.008 0.000 0.992 7 V HN 0.907 nan 8.190 nan 0.000 0.428 8 K N 4.524 124.892 120.400 -0.054 0.000 2.416 8 K HA 0.191 4.511 4.320 0.000 0.000 0.283 8 K C 0.244 176.834 176.600 -0.017 0.000 1.037 8 K CA 0.287 56.552 56.287 -0.037 0.000 0.995 8 K CB 1.430 33.902 32.500 -0.048 0.000 0.938 8 K HN 0.647 nan 8.250 nan 0.000 0.475 9 V N 3.494 123.403 119.914 -0.008 0.000 3.660 9 V HA 0.266 4.386 4.120 0.000 0.000 0.276 9 V C 0.526 176.613 176.094 -0.011 0.000 1.317 9 V CA 1.315 63.614 62.300 -0.002 0.000 1.097 9 V CB -0.448 31.381 31.823 0.009 0.000 0.863 9 V HN 1.173 nan 8.190 nan 0.000 0.438 10 G N 0.585 109.374 108.800 -0.019 0.000 2.280 10 G HA2 0.079 4.039 3.960 0.000 0.000 0.277 10 G HA3 0.079 4.039 3.960 0.000 0.000 0.277 10 G C -0.738 174.145 174.900 -0.028 0.000 1.288 10 G CA -0.140 44.946 45.100 -0.023 0.000 1.075 10 G HN 1.036 nan 8.290 nan 0.000 0.480 11 M N -1.712 117.870 119.600 -0.030 0.000 2.721 11 M HA 0.877 5.357 4.480 0.000 0.000 0.271 11 M C -0.514 175.761 176.300 -0.042 0.000 1.259 11 M CA 0.079 55.357 55.300 -0.037 0.000 0.835 11 M CB 1.897 34.474 32.600 -0.038 0.000 1.689 11 M HN 1.773 nan 8.290 nan 0.000 0.470 12 T N -0.430 114.093 114.554 -0.052 0.000 2.659 12 T HA 0.619 4.969 4.350 0.000 0.000 0.289 12 T C -2.101 172.545 174.700 -0.090 0.000 1.480 12 T CA -0.646 61.413 62.100 -0.067 0.000 1.039 12 T CB 1.310 70.136 68.868 -0.071 0.000 1.886 12 T HN 1.105 nan 8.240 nan 0.000 0.444 13 R N 1.126 121.545 120.500 -0.135 0.000 2.626 13 R HA 0.797 5.137 4.340 0.000 0.000 0.274 13 R C -0.944 175.174 176.300 -0.302 0.000 1.031 13 R CA -0.976 55.011 56.100 -0.189 0.000 0.898 13 R CB 1.202 31.387 30.300 -0.193 0.000 1.222 13 R HN 0.796 nan 8.270 nan 0.000 0.455 14 I N -1.654 118.749 120.570 -0.278 0.000 2.846 14 I HA 0.586 4.756 4.170 0.000 0.000 0.307 14 I C -1.269 174.690 176.117 -0.264 0.000 1.053 14 I CA -1.362 59.763 61.300 -0.292 0.000 1.050 14 I CB 1.978 39.909 38.000 -0.114 0.000 1.239 14 I HN 0.415 nan 8.210 nan 0.000 0.439 15 F N 3.758 123.708 119.950 -0.001 0.000 2.309 15 F HA 0.431 4.958 4.527 0.000 0.000 0.366 15 F C 0.652 176.452 175.800 -0.000 0.000 1.104 15 F CA -0.670 57.329 58.000 -0.001 0.000 1.179 15 F CB 0.317 39.317 39.000 -0.000 0.000 1.437 15 F HN 0.505 nan 8.300 nan 0.000 0.528 16 R N 1.090 121.694 120.500 0.174 0.000 2.410 16 R HA 0.414 4.754 4.340 0.000 0.000 0.288 16 R C 0.301 176.655 176.300 0.089 0.000 1.051 16 R CA -0.292 55.867 56.100 0.098 0.000 1.021 16 R CB 0.979 31.315 30.300 0.061 0.000 1.032 16 R HN 0.590 nan 8.270 nan 0.000 0.481 17 D N 0.946 121.381 120.400 0.059 0.000 4.259 17 D HA -0.311 4.329 4.640 0.000 0.000 0.150 17 D C -0.116 176.200 176.300 0.026 0.000 0.731 17 D CA 2.442 56.465 54.000 0.037 0.000 1.138 17 D CB -1.119 39.700 40.800 0.030 0.000 0.540 17 D HN 0.801 nan 8.370 nan 0.000 0.507 18 D N -1.123 119.284 120.400 0.013 0.000 2.490 18 D HA 0.193 4.833 4.640 0.000 0.000 0.246 18 D C 0.474 176.744 176.300 -0.050 0.000 1.196 18 D CA 0.500 54.480 54.000 -0.033 0.000 0.812 18 D CB 0.542 41.319 40.800 -0.037 0.000 1.191 18 D HN 0.522 nan 8.370 nan 0.000 0.531 19 R N 0.019 120.530 120.500 0.018 0.000 2.523 19 R HA 0.814 5.154 4.340 0.000 0.000 0.223 19 R C -0.397 176.019 176.300 0.193 0.000 1.280 19 R CA -0.800 55.329 56.100 0.048 0.000 1.047 19 R CB 0.542 30.873 30.300 0.052 0.000 1.650 19 R HN -0.145 nan 8.270 nan 0.000 0.545 20 A N 0.753 123.717 122.820 0.240 0.000 2.410 20 A HA 0.445 4.765 4.320 0.000 0.000 0.289 20 A C -0.645 177.031 177.584 0.153 0.000 1.200 20 A CA -0.847 51.430 52.037 0.400 0.000 0.751 20 A CB 1.052 20.373 19.000 0.535 0.000 1.161 20 A HN 0.543 nan 8.150 nan 0.000 0.459 21 V N 1.514 121.479 119.914 0.084 0.000 2.407 21 V HA 0.680 4.800 4.120 0.000 0.000 0.278 21 V C -2.430 173.645 176.094 -0.031 0.000 1.037 21 V CA -2.060 60.252 62.300 0.020 0.000 0.900 21 V CB 1.090 32.923 31.823 0.017 0.000 0.983 21 V HN 0.700 nan 8.190 nan 0.000 0.459 22 P HA 0.559 nan 4.420 nan 0.000 0.282 22 P C -0.757 176.516 177.300 -0.044 0.000 1.249 22 P CA -0.272 62.801 63.100 -0.046 0.000 0.806 22 P CB 1.983 33.665 31.700 -0.030 0.000 0.984 23 V N -1.551 118.332 119.914 -0.052 0.000 3.114 23 V HA 0.664 4.784 4.120 0.000 0.000 0.308 23 V C -0.541 175.526 176.094 -0.046 0.000 1.168 23 V CA -0.717 61.554 62.300 -0.047 0.000 1.015 23 V CB 1.687 33.482 31.823 -0.047 0.000 1.050 23 V HN 0.433 nan 8.190 nan 0.000 0.433 24 T N 1.969 116.497 114.554 -0.044 0.000 2.779 24 T HA 0.641 4.991 4.350 0.000 0.000 0.280 24 T C -0.427 174.250 174.700 -0.039 0.000 0.987 24 T CA -0.309 61.765 62.100 -0.043 0.000 0.966 24 T CB 1.417 70.257 68.868 -0.048 0.000 0.933 24 T HN 0.732 nan 8.240 nan 0.000 0.442 25 V N 5.821 125.716 119.914 -0.031 0.000 2.370 25 V HA 0.478 4.598 4.120 0.000 0.000 0.279 25 V C 0.018 176.104 176.094 -0.013 0.000 1.029 25 V CA -0.710 61.578 62.300 -0.020 0.000 0.870 25 V CB 0.695 32.510 31.823 -0.014 0.000 0.984 25 V HN 0.740 nan 8.190 nan 0.000 0.451 26 I N 5.318 125.884 120.570 -0.007 0.000 2.441 26 I HA 0.419 4.589 4.170 0.000 0.000 0.295 26 I C -0.599 175.545 176.117 0.046 0.000 0.994 26 I CA -0.871 60.432 61.300 0.005 0.000 1.144 26 I CB 1.912 39.903 38.000 -0.015 0.000 1.314 26 I HN 0.389 nan 8.210 nan 0.000 0.445 27 L N 6.194 127.463 121.223 0.077 0.000 2.288 27 L HA 0.494 4.834 4.340 0.000 0.000 0.283 27 L C 0.502 177.534 176.870 0.269 0.000 1.072 27 L CA -0.033 54.890 54.840 0.138 0.000 0.862 27 L CB 0.663 42.804 42.059 0.138 0.000 1.245 27 L HN 0.732 nan 8.230 nan 0.000 0.432 28 A N 4.661 127.626 122.820 0.240 0.000 3.091 28 A HA 0.557 4.877 4.320 0.000 0.000 0.264 28 A C 1.016 178.788 177.584 0.313 0.000 1.673 28 A CA 0.013 52.260 52.037 0.351 0.000 1.362 28 A CB -1.246 17.896 19.000 0.237 0.000 1.137 28 A HN 0.798 nan 8.150 nan 0.000 0.617 29 G N 1.512 110.473 108.800 0.269 0.000 2.614 29 G HA2 0.255 4.215 3.960 0.000 0.000 0.229 29 G HA3 0.255 4.215 3.960 0.000 0.000 0.229 29 G C -2.490 172.264 174.900 -0.243 0.000 1.232 29 G CA -0.552 44.401 45.100 -0.245 0.000 0.857 29 G HN 0.413 nan 8.290 nan 0.000 0.560 30 P HA 0.075 nan 4.420 nan 0.000 0.257 30 P C -0.182 177.036 177.300 -0.136 0.000 1.189 30 P CA 0.056 63.085 63.100 -0.119 0.000 0.780 30 P CB 0.228 31.863 31.700 -0.110 0.000 0.772 31 C N 8.090 127.373 119.300 -0.027 0.000 2.281 31 C HA 0.242 4.702 4.460 0.000 0.000 0.336 31 C C -1.865 173.135 174.990 0.016 0.000 1.217 31 C CA -1.440 57.594 59.018 0.027 0.000 1.730 31 C CB 0.128 27.948 27.740 0.133 0.000 2.338 31 C HN 0.472 nan 8.230 nan 0.000 0.521 32 P HA 0.038 nan 4.420 nan 0.000 0.260 32 P C 0.278 177.584 177.300 0.010 0.000 1.651 32 P CA 0.171 63.259 63.100 -0.019 0.000 1.139 32 P CB 0.190 31.871 31.700 -0.031 0.000 1.756 33 V N 5.015 124.940 119.914 0.019 0.000 2.906 33 V HA -0.123 3.997 4.120 0.000 0.000 0.265 33 V C 0.877 177.008 176.094 0.061 0.000 0.954 33 V CA 0.958 63.291 62.300 0.056 0.000 1.161 33 V CB -0.580 31.267 31.823 0.040 0.000 0.849 33 V HN 0.249 nan 8.190 nan 0.000 0.460 34 V N 7.263 127.237 119.914 0.099 0.000 3.219 34 V HA 0.410 4.530 4.120 0.000 0.000 0.377 34 V C 0.261 176.467 176.094 0.187 0.000 1.275 34 V CA 1.235 63.614 62.300 0.131 0.000 1.366 34 V CB -0.975 30.908 31.823 0.099 0.000 1.282 34 V HN 1.136 nan 8.190 nan 0.000 0.487 35 Q N 0.172 120.112 119.800 0.233 0.000 3.041 35 Q HA 0.205 4.545 4.340 0.000 0.000 0.304 35 Q C -1.531 174.570 176.000 0.168 0.000 0.885 35 Q CA -0.664 55.269 55.803 0.216 0.000 0.866 35 Q CB 0.659 29.471 28.738 0.124 0.000 1.677 35 Q HN 0.415 nan 8.270 nan 0.000 0.557 36 R N 0.058 120.621 120.500 0.105 0.000 2.922 36 R HA 0.676 5.016 4.340 0.000 0.000 0.256 36 R C -1.367 174.924 176.300 -0.015 0.000 1.138 36 R CA -0.649 55.483 56.100 0.054 0.000 0.995 36 R CB 1.442 31.766 30.300 0.039 0.000 1.226 36 R HN 0.466 nan 8.270 nan 0.000 0.481 37 R N 0.307 120.761 120.500 -0.076 0.000 2.631 37 R HA 0.327 4.667 4.340 0.000 0.000 0.289 37 R C -1.184 174.968 176.300 -0.248 0.000 1.303 37 R CA -0.492 55.477 56.100 -0.218 0.000 0.989 37 R CB 1.761 31.840 30.300 -0.367 0.000 1.208 37 R HN 0.671 nan 8.270 nan 0.000 0.461 38 T N 4.005 118.444 114.554 -0.192 0.000 2.889 38 T HA 0.221 4.571 4.350 0.000 0.000 0.291 38 T C -1.505 173.094 174.700 -0.169 0.000 0.995 38 T CA -1.255 60.757 62.100 -0.146 0.000 1.092 38 T CB 1.399 70.211 68.868 -0.092 0.000 0.954 38 T HN 0.255 nan 8.240 nan 0.000 0.506 39 P HA 0.107 nan 4.420 nan 0.000 0.252 39 P C 0.266 177.540 177.300 -0.044 0.000 1.265 39 P CA 0.522 63.580 63.100 -0.071 0.000 0.775 39 P CB 0.306 31.992 31.700 -0.022 0.000 1.128 40 E N 0.091 120.257 120.200 -0.056 0.000 2.421 40 E HA 0.032 4.382 4.350 0.000 0.000 0.209 40 E C 1.649 178.226 176.600 -0.039 0.000 0.871 40 E CA 0.234 56.612 56.400 -0.037 0.000 1.064 40 E CB 0.308 29.988 29.700 -0.033 0.000 1.075 40 E HN 0.343 nan 8.360 nan 0.000 0.513 41 K N -0.084 120.281 120.400 -0.058 0.000 2.391 41 K HA 0.196 4.516 4.320 0.000 0.000 0.197 41 K C 0.591 177.155 176.600 -0.060 0.000 1.087 41 K CA 0.275 56.531 56.287 -0.051 0.000 1.012 41 K CB 0.771 33.239 32.500 -0.054 0.000 0.925 41 K HN -0.129 nan 8.250 nan 0.000 0.547 42 D N 0.439 120.779 120.400 -0.100 0.000 3.051 42 D HA 0.175 4.815 4.640 0.000 0.000 0.216 42 D C 0.815 177.082 176.300 -0.055 0.000 1.454 42 D CA 1.020 54.945 54.000 -0.125 0.000 1.400 42 D CB 0.848 41.436 40.800 -0.354 0.000 0.975 42 D HN 0.261 nan 8.370 nan 0.000 0.212 43 G N -0.479 108.245 108.800 -0.126 0.000 3.698 43 G HA2 0.006 3.966 3.960 0.000 0.000 0.222 43 G HA3 0.006 3.966 3.960 0.000 0.000 0.222 43 G C -0.154 174.890 174.900 0.240 0.000 0.908 43 G CA 0.418 45.567 45.100 0.082 0.000 1.077 43 G HN 0.383 nan 8.290 nan 0.000 0.709 44 Y N -2.670 117.642 120.300 0.019 0.000 3.241 44 Y HA 0.586 5.136 4.550 0.000 0.000 0.158 44 Y C 0.273 176.191 175.900 0.030 0.000 0.971 44 Y CA 0.222 58.336 58.100 0.024 0.000 1.842 44 Y CB 0.100 38.576 38.460 0.027 0.000 1.377 44 Y HN 0.628 nan 8.280 nan 0.000 0.281 45 T N 0.386 114.894 114.554 -0.077 0.000 3.112 45 T HA 0.551 4.902 4.350 0.000 0.000 0.371 45 T C -1.363 173.446 174.700 0.181 0.000 1.708 45 T CA -0.405 61.697 62.100 0.003 0.000 0.987 45 T CB -0.181 68.743 68.868 0.093 0.000 1.883 45 T HN 1.664 nan 8.240 nan 0.000 0.510 46 A N 1.190 124.084 122.820 0.123 0.000 2.555 46 A HA 0.592 4.912 4.320 0.000 0.000 0.299 46 A C -2.078 175.615 177.584 0.181 0.000 0.962 46 A CA -0.601 51.575 52.037 0.232 0.000 0.646 46 A CB 0.738 19.956 19.000 0.364 0.000 1.327 46 A HN 1.376 nan 8.150 nan 0.000 0.428 47 V N 2.302 122.371 119.914 0.258 0.000 2.385 47 V HA 0.357 4.477 4.120 0.000 0.000 0.277 47 V C 0.313 176.534 176.094 0.212 0.000 1.012 47 V CA -0.079 62.360 62.300 0.233 0.000 0.832 47 V CB 1.281 33.292 31.823 0.314 0.000 1.028 47 V HN 0.917 nan 8.190 nan 0.000 0.436 48 Q N 4.871 124.768 119.800 0.161 0.000 2.320 48 Q HA 0.133 4.473 4.340 0.000 0.000 0.262 48 Q C -0.163 175.917 176.000 0.133 0.000 1.225 48 Q CA -0.150 55.735 55.803 0.137 0.000 0.916 48 Q CB 0.259 29.066 28.738 0.115 0.000 1.417 48 Q HN 0.517 nan 8.270 nan 0.000 0.462 49 L N 2.132 123.437 121.223 0.136 0.000 2.506 49 L HA 0.598 4.938 4.340 0.000 0.000 0.199 49 L C 0.933 177.878 176.870 0.125 0.000 1.178 49 L CA 0.436 55.356 54.840 0.133 0.000 0.868 49 L CB -0.253 41.895 42.059 0.147 0.000 1.451 49 L HN 0.780 nan 8.230 nan 0.000 0.526 50 G N -1.774 107.110 108.800 0.139 0.000 2.698 50 G HA2 0.497 4.457 3.960 0.000 0.000 0.293 50 G HA3 0.497 4.457 3.960 0.000 0.000 0.293 50 G C -1.549 173.469 174.900 0.197 0.000 1.437 50 G CA -0.297 44.887 45.100 0.140 0.000 0.852 50 G HN 0.318 nan 8.290 nan 0.000 0.499 51 F N 0.053 120.013 119.950 0.017 0.000 3.124 51 F HA 0.656 5.183 4.527 0.000 0.000 0.280 51 F C 0.573 176.379 175.800 0.010 0.000 1.519 51 F CA -0.879 57.129 58.000 0.013 0.000 0.994 51 F CB 0.575 39.582 39.000 0.011 0.000 1.823 51 F HN 0.396 nan 8.300 nan 0.000 0.390 52 L N 3.624 124.852 121.223 0.009 0.000 4.094 52 L HA -0.206 4.134 4.340 0.000 0.000 0.466 52 L C -2.013 174.809 176.870 -0.079 0.000 0.991 52 L CA -0.238 54.589 54.840 -0.021 0.000 0.821 52 L CB -1.274 40.872 42.059 0.146 0.000 1.201 52 L HN 0.285 nan 8.230 nan 0.000 0.757 53 P HA -0.264 nan 4.420 nan 0.000 0.233 53 P C 0.108 177.376 177.300 -0.053 0.000 0.801 53 P CA 2.077 65.110 63.100 -0.111 0.000 1.108 53 P CB -0.075 31.555 31.700 -0.117 0.000 0.711 54 Q N 0.527 120.303 119.800 -0.039 0.000 2.967 54 Q HA -0.007 4.333 4.340 0.000 0.000 0.201 54 Q C -0.233 175.763 176.000 -0.007 0.000 1.148 54 Q CA 0.308 56.099 55.803 -0.020 0.000 1.177 54 Q CB -0.046 28.683 28.738 -0.016 0.000 1.323 54 Q HN 0.257 nan 8.270 nan 0.000 0.676 55 N N -0.081 118.618 118.700 -0.002 0.000 4.647 55 N HA 0.080 4.820 4.740 0.000 0.000 0.168 55 N C -2.576 172.937 175.510 0.004 0.000 1.199 55 N CA -0.757 52.296 53.050 0.005 0.000 0.960 55 N CB 0.838 39.330 38.487 0.009 0.000 1.638 55 N HN 0.475 nan 8.380 nan 0.000 0.911 56 P HA -0.159 nan 4.420 nan 0.000 0.205 56 P C -0.677 176.626 177.300 0.005 0.000 1.046 56 P CA 1.520 64.622 63.100 0.004 0.000 0.968 56 P CB 0.231 31.934 31.700 0.004 0.000 0.753 57 K N -2.383 118.021 120.400 0.007 0.000 2.575 57 K HA 0.361 4.681 4.320 0.000 0.000 0.271 57 K C -0.816 175.789 176.600 0.008 0.000 1.013 57 K CA -0.194 56.097 56.287 0.008 0.000 0.939 57 K CB 0.813 33.317 32.500 0.007 0.000 1.328 57 K HN -0.171 nan 8.250 nan 0.000 0.450 58 R N 2.292 122.798 120.500 0.010 0.000 2.402 58 R HA 0.097 4.437 4.340 0.000 0.000 0.248 58 R C 0.625 176.933 176.300 0.012 0.000 0.657 58 R CA 0.118 56.224 56.100 0.010 0.000 0.883 58 R CB 0.229 30.536 30.300 0.011 0.000 1.556 58 R HN 0.308 nan 8.270 nan 0.000 0.499 59 V N 1.460 121.383 119.914 0.014 0.000 2.453 59 V HA -0.172 3.948 4.120 0.000 0.000 0.247 59 V C 0.462 176.564 176.094 0.015 0.000 1.048 59 V CA 2.192 64.501 62.300 0.016 0.000 1.049 59 V CB -0.500 31.334 31.823 0.019 0.000 0.672 59 V HN 0.715 nan 8.190 nan 0.000 0.457 60 N N 0.586 119.294 118.700 0.013 0.000 1.210 60 N HA -0.437 4.303 4.740 0.000 0.000 0.097 60 N C 1.223 176.740 175.510 0.012 0.000 0.753 60 N CA 2.246 55.302 53.050 0.011 0.000 0.824 60 N CB -1.343 37.150 38.487 0.009 0.000 0.952 60 N HN 0.510 nan 8.380 nan 0.000 0.704 61 R N 0.880 121.386 120.500 0.010 0.000 2.224 61 R HA -0.185 4.155 4.340 0.000 0.000 0.251 61 R C -1.034 175.272 176.300 0.010 0.000 1.123 61 R CA 2.579 58.685 56.100 0.009 0.000 0.944 61 R CB -1.802 28.501 30.300 0.006 0.000 0.910 61 R HN 0.775 nan 8.270 nan 0.000 0.440 62 P HA -0.010 nan 4.420 nan 0.000 0.228 62 P C 0.566 177.877 177.300 0.019 0.000 1.748 62 P CA 0.339 63.445 63.100 0.011 0.000 0.909 62 P CB 0.057 31.763 31.700 0.010 0.000 1.882 63 L N 0.807 122.044 121.223 0.023 0.000 2.046 63 L HA -0.089 4.251 4.340 0.000 0.000 0.208 63 L C 1.263 178.159 176.870 0.044 0.000 1.077 63 L CA 1.066 55.925 54.840 0.031 0.000 0.747 63 L CB -0.450 41.628 42.059 0.031 0.000 0.896 63 L HN 0.152 nan 8.230 nan 0.000 0.432 64 K N 0.051 120.480 120.400 0.047 0.000 3.490 64 K HA -0.217 4.103 4.320 0.000 0.000 0.273 64 K C 0.828 177.498 176.600 0.117 0.000 0.916 64 K CA 0.236 56.566 56.287 0.070 0.000 0.718 64 K CB -1.345 31.181 32.500 0.044 0.000 1.477 64 K HN 0.580 nan 8.250 nan 0.000 0.452 65 G N 0.489 109.357 108.800 0.114 0.000 2.484 65 G HA2 -0.245 3.715 3.960 0.000 0.000 0.218 65 G HA3 -0.245 3.715 3.960 0.000 0.000 0.218 65 G C 0.842 175.842 174.900 0.168 0.000 1.130 65 G CA 1.035 46.201 45.100 0.109 0.000 0.784 65 G HN 0.815 nan 8.290 nan 0.000 0.543 66 H N -0.074 119.034 119.070 0.063 0.000 1.460 66 H HA -0.271 4.285 4.556 0.000 0.000 0.091 66 H C 0.459 175.874 175.328 0.144 0.000 1.000 66 H CA 1.572 57.660 56.048 0.067 0.000 1.900 66 H CB -0.950 28.845 29.762 0.053 0.000 2.257 66 H HN 0.211 nan 8.280 nan 0.000 0.961 67 F N 0.463 120.450 119.950 0.062 0.000 2.602 67 F HA 0.078 4.605 4.527 0.000 0.000 0.385 67 F C 1.780 177.578 175.800 -0.003 0.000 1.063 67 F CA -0.351 57.636 58.000 -0.022 0.000 1.233 67 F CB 0.308 39.338 39.000 0.049 0.000 1.067 67 F HN 0.607 nan 8.300 nan 0.000 0.564 68 A N 5.262 128.256 122.820 0.289 0.000 1.944 68 A HA -0.323 3.997 4.320 0.000 0.000 0.222 68 A C 1.801 179.380 177.584 -0.009 0.000 1.237 68 A CA 2.006 54.089 52.037 0.076 0.000 0.668 68 A CB -0.606 18.413 19.000 0.031 0.000 0.830 68 A HN 0.817 nan 8.150 nan 0.000 0.471 69 K N 0.185 120.510 120.400 -0.124 0.000 2.795 69 K HA 0.148 4.468 4.320 0.000 0.000 0.223 69 K C 0.677 177.258 176.600 -0.032 0.000 0.965 69 K CA 0.272 56.483 56.287 -0.127 0.000 1.092 69 K CB -0.495 31.855 32.500 -0.250 0.000 0.900 69 K HN 0.470 nan 8.250 nan 0.000 0.483 70 A N 0.795 123.628 122.820 0.022 0.000 2.840 70 A HA 0.151 4.471 4.320 0.000 0.000 0.269 70 A C 1.124 178.720 177.584 0.021 0.000 1.439 70 A CA -0.234 51.831 52.037 0.047 0.000 1.083 70 A CB -0.341 18.709 19.000 0.083 0.000 1.019 70 A HN 0.348 nan 8.150 nan 0.000 0.607 71 G N 0.155 108.954 108.800 -0.003 0.000 3.022 71 G HA2 0.339 4.299 3.960 0.000 0.000 0.246 71 G HA3 0.339 4.299 3.960 0.000 0.000 0.246 71 G C 0.329 175.226 174.900 -0.006 0.000 0.859 71 G CA 0.514 45.608 45.100 -0.010 0.000 1.941 71 G HN 1.107 nan 8.290 nan 0.000 0.589 72 V N -1.222 118.696 119.914 0.006 0.000 3.559 72 V HA -0.190 3.930 4.120 0.000 0.000 0.476 72 V C 0.644 176.743 176.094 0.009 0.000 0.682 72 V CA 0.164 62.468 62.300 0.008 0.000 1.988 72 V CB -1.584 30.239 31.823 0.001 0.000 2.423 72 V HN 0.773 nan 8.190 nan 0.000 0.500 73 E N 6.691 126.902 120.200 0.019 0.000 2.556 73 E HA 0.097 4.447 4.350 0.000 0.000 0.273 73 E C -1.406 175.205 176.600 0.019 0.000 1.123 73 E CA 0.168 56.582 56.400 0.025 0.000 1.033 73 E CB 0.280 29.999 29.700 0.032 0.000 1.025 73 E HN 0.647 nan 8.360 nan 0.000 0.465 74 P HA 0.023 nan 4.420 nan 0.000 0.279 74 P C 0.165 177.492 177.300 0.044 0.000 1.276 74 P CA -0.237 62.883 63.100 0.034 0.000 0.801 74 P CB 0.854 32.592 31.700 0.064 0.000 1.127 75 V N 0.157 120.102 119.914 0.052 0.000 2.500 75 V HA 0.001 4.121 4.120 0.000 0.000 0.243 75 V C 1.648 177.780 176.094 0.063 0.000 1.039 75 V CA 1.567 63.896 62.300 0.049 0.000 1.053 75 V CB -0.876 30.974 31.823 0.046 0.000 0.695 75 V HN 0.418 nan 8.190 nan 0.000 0.463 76 R N 0.361 120.921 120.500 0.099 0.000 4.518 76 R HA 0.410 4.750 4.340 0.000 0.000 0.243 76 R C 0.454 176.815 176.300 0.101 0.000 1.720 76 R CA -0.283 55.876 56.100 0.098 0.000 1.526 76 R CB -1.467 28.909 30.300 0.127 0.000 1.425 76 R HN 0.369 nan 8.270 nan 0.000 0.787 77 I N -0.695 119.919 120.570 0.073 0.000 4.901 77 I HA -0.453 3.717 4.170 0.000 0.000 0.039 77 I C -0.202 175.969 176.117 0.091 0.000 0.640 77 I CA 1.451 62.790 61.300 0.066 0.000 0.242 77 I CB -0.643 37.383 38.000 0.043 0.000 0.356 77 I HN 0.223 nan 8.210 nan 0.000 0.174 78 L N -1.661 119.607 121.223 0.076 0.000 2.653 78 L HA 0.800 5.140 4.340 0.000 0.000 0.257 78 L C -0.769 176.141 176.870 0.067 0.000 0.969 78 L CA -0.813 54.081 54.840 0.091 0.000 0.869 78 L CB 1.815 43.929 42.059 0.093 0.000 1.439 78 L HN 0.396 nan 8.230 nan 0.000 0.414 79 R N -0.425 120.116 120.500 0.068 0.000 2.905 79 R HA 0.744 5.084 4.340 0.000 0.000 0.260 79 R C -0.776 175.568 176.300 0.072 0.000 1.086 79 R CA -0.871 55.261 56.100 0.053 0.000 0.978 79 R CB 1.395 31.708 30.300 0.021 0.000 1.215 79 R HN 0.772 nan 8.270 nan 0.000 0.480 80 E N 0.181 120.424 120.200 0.072 0.000 2.561 80 E HA 0.392 4.742 4.350 0.000 0.000 0.254 80 E C 0.057 176.700 176.600 0.073 0.000 1.213 80 E CA -0.512 55.950 56.400 0.103 0.000 0.995 80 E CB 0.698 30.480 29.700 0.136 0.000 1.233 80 E HN 0.265 nan 8.360 nan 0.000 0.556 81 I N 0.982 121.615 120.570 0.105 0.000 3.809 81 I HA 0.146 4.316 4.170 0.000 0.000 0.325 81 I C 0.232 176.412 176.117 0.105 0.000 1.447 81 I CA -0.110 61.210 61.300 0.035 0.000 1.027 81 I CB -0.195 37.742 38.000 -0.106 0.000 1.567 81 I HN 0.494 nan 8.210 nan 0.000 0.616 82 R N 2.197 122.788 120.500 0.152 0.000 3.520 82 R HA -0.289 4.051 4.340 0.000 0.000 0.595 82 R C -0.507 175.935 176.300 0.236 0.000 0.241 82 R CA 1.634 57.844 56.100 0.184 0.000 1.835 82 R CB -0.973 29.381 30.300 0.091 0.000 0.891 82 R HN 0.273 nan 8.270 nan 0.000 0.612 83 D N 0.665 121.185 120.400 0.200 0.000 2.999 83 D HA 0.217 4.857 4.640 0.000 0.000 0.276 83 D C -0.348 176.120 176.300 0.280 0.000 1.481 83 D CA 1.768 55.885 54.000 0.195 0.000 1.095 83 D CB -0.706 40.178 40.800 0.139 0.000 1.165 83 D HN 0.379 nan 8.370 nan 0.000 0.599 84 F N 1.760 121.746 119.950 0.059 0.000 2.637 84 F HA 0.218 4.745 4.527 0.000 0.000 0.316 84 F C -2.080 173.742 175.800 0.037 0.000 1.023 84 F CA -0.801 57.225 58.000 0.043 0.000 1.071 84 F CB 1.109 40.136 39.000 0.045 0.000 1.319 84 F HN 0.037 nan 8.300 nan 0.000 0.541 85 N N 7.665 125.989 118.700 -0.626 0.000 2.571 85 N HA 0.415 5.155 4.740 0.000 0.000 0.286 85 N C -2.891 172.252 175.510 -0.611 0.000 1.138 85 N CA -0.979 51.763 53.050 -0.513 0.000 0.859 85 N CB 2.713 41.079 38.487 -0.201 0.000 1.414 85 N HN 0.539 nan 8.380 nan 0.000 0.529 86 P HA 0.231 nan 4.420 nan 0.000 0.323 86 P C -0.735 176.449 177.300 -0.194 0.000 1.309 86 P CA -0.219 62.636 63.100 -0.409 0.000 0.739 86 P CB 0.778 32.294 31.700 -0.305 0.000 1.454 87 E N -0.940 119.188 120.200 -0.120 0.000 2.229 87 E HA 0.327 4.677 4.350 0.000 0.000 0.283 87 E C 0.678 177.242 176.600 -0.060 0.000 1.030 87 E CA -0.820 55.536 56.400 -0.074 0.000 0.836 87 E CB 0.076 29.741 29.700 -0.058 0.000 1.068 87 E HN 0.516 nan 8.360 nan 0.000 0.401 88 G N 3.574 112.356 108.800 -0.030 0.000 2.872 88 G HA2 -0.098 3.862 3.960 0.000 0.000 0.246 88 G HA3 -0.098 3.862 3.960 0.000 0.000 0.246 88 G C -0.629 174.193 174.900 -0.130 0.000 0.789 88 G CA 0.462 45.549 45.100 -0.021 0.000 1.940 88 G HN 0.684 nan 8.290 nan 0.000 0.573 89 D N -1.068 119.261 120.400 -0.119 0.000 2.878 89 D HA 0.294 4.934 4.640 0.000 0.000 0.211 89 D C 0.134 176.380 176.300 -0.090 0.000 1.271 89 D CA -0.383 53.535 54.000 -0.136 0.000 0.845 89 D CB 0.794 41.533 40.800 -0.101 0.000 1.679 89 D HN -0.037 nan 8.370 nan 0.000 0.536 90 T N 1.246 115.743 114.554 -0.095 0.000 2.391 90 T HA -0.041 4.310 4.350 0.000 0.000 0.185 90 T C 0.096 174.782 174.700 -0.023 0.000 1.011 90 T CA 0.447 62.514 62.100 -0.055 0.000 1.215 90 T CB -0.082 68.750 68.868 -0.061 0.000 0.974 90 T HN 0.191 nan 8.240 nan 0.000 0.416 91 V N 5.570 125.490 119.914 0.009 0.000 2.370 91 V HA 0.450 4.570 4.120 0.000 0.000 0.279 91 V C 1.071 177.178 176.094 0.022 0.000 1.029 91 V CA -0.419 61.903 62.300 0.036 0.000 0.870 91 V CB 1.294 33.178 31.823 0.102 0.000 0.984 91 V HN 1.184 nan 8.190 nan 0.000 0.451 92 T N 2.349 116.908 114.554 0.007 0.000 2.886 92 T HA 0.398 4.748 4.350 0.000 0.000 0.259 92 T C 0.870 175.579 174.700 0.014 0.000 1.125 92 T CA -0.102 62.002 62.100 0.007 0.000 0.988 92 T CB 1.007 69.873 68.868 -0.004 0.000 2.203 92 T HN 0.123 nan 8.240 nan 0.000 0.552 93 V N 0.482 120.409 119.914 0.022 0.000 3.523 93 V HA 0.174 4.294 4.120 0.000 0.000 0.255 93 V C 2.378 178.484 176.094 0.021 0.000 1.226 93 V CA 0.474 62.804 62.300 0.049 0.000 1.092 93 V CB -0.428 31.447 31.823 0.087 0.000 0.817 93 V HN 0.661 nan 8.190 nan 0.000 0.458 94 E N 0.916 121.116 120.200 0.001 0.000 2.393 94 E HA -0.179 4.172 4.350 0.000 0.000 0.201 94 E C 1.926 178.495 176.600 -0.052 0.000 1.025 94 E CA 0.789 57.187 56.400 -0.003 0.000 0.856 94 E CB -0.310 29.386 29.700 -0.007 0.000 0.771 94 E HN 0.411 nan 8.360 nan 0.000 0.526 95 I N -0.193 120.282 120.570 -0.157 0.000 2.399 95 I HA -0.232 3.938 4.170 0.000 0.000 0.254 95 I C 0.317 176.156 176.117 -0.463 0.000 1.146 95 I CA 1.078 62.160 61.300 -0.364 0.000 1.412 95 I CB -0.841 36.775 38.000 -0.640 0.000 1.076 95 I HN -0.037 nan 8.210 nan 0.000 0.432 96 F N 1.666 121.635 119.950 0.031 0.000 2.427 96 F HA 0.450 4.977 4.527 0.000 0.000 0.348 96 F C 0.652 176.463 175.800 0.018 0.000 1.125 96 F CA -1.056 56.957 58.000 0.021 0.000 0.989 96 F CB 0.868 39.875 39.000 0.012 0.000 1.165 96 F HN -0.237 nan 8.300 nan 0.000 0.442 97 K N 4.037 124.559 120.400 0.204 0.000 2.110 97 K HA 0.443 4.763 4.320 0.000 0.000 0.263 97 K C -2.555 174.106 176.600 0.102 0.000 0.975 97 K CA -1.851 54.508 56.287 0.119 0.000 0.895 97 K CB 1.232 33.780 32.500 0.081 0.000 1.060 97 K HN 0.206 nan 8.250 nan 0.000 0.448 98 P HA -0.105 nan 4.420 nan 0.000 0.263 98 P C 0.505 177.829 177.300 0.040 0.000 1.175 98 P CA 1.082 64.209 63.100 0.046 0.000 0.761 98 P CB 0.442 32.164 31.700 0.035 0.000 0.794 99 G N 1.480 110.296 108.800 0.026 0.000 2.232 99 G HA2 -0.189 3.771 3.960 0.000 0.000 0.226 99 G HA3 -0.189 3.771 3.960 0.000 0.000 0.226 99 G C 0.165 175.078 174.900 0.023 0.000 0.996 99 G CA -0.394 44.719 45.100 0.022 0.000 0.626 99 G HN 0.535 nan 8.290 nan 0.000 0.509 100 E N 0.381 120.603 120.200 0.036 0.000 2.392 100 E HA 0.479 4.829 4.350 0.000 0.000 0.256 100 E C 0.098 176.690 176.600 -0.013 0.000 1.145 100 E CA -0.278 56.149 56.400 0.044 0.000 0.929 100 E CB 0.431 30.205 29.700 0.124 0.000 0.998 100 E HN 0.058 nan 8.360 nan 0.000 0.442 101 R N 1.417 121.908 120.500 -0.016 0.000 2.320 101 R HA 0.250 4.590 4.340 0.000 0.000 0.319 101 R C -0.677 175.565 176.300 -0.097 0.000 0.969 101 R CA -0.518 55.549 56.100 -0.054 0.000 0.857 101 R CB 0.797 31.084 30.300 -0.023 0.000 1.160 101 R HN 0.378 nan 8.270 nan 0.000 0.491 102 V N -0.679 119.122 119.914 -0.189 0.000 2.713 102 V HA 0.572 4.692 4.120 0.000 0.000 0.307 102 V C -0.262 175.736 176.094 -0.160 0.000 1.052 102 V CA -0.884 61.263 62.300 -0.254 0.000 0.967 102 V CB 2.208 33.726 31.823 -0.510 0.000 1.019 102 V HN 0.402 nan 8.190 nan 0.000 0.459 103 D N 2.675 122.999 120.400 -0.127 0.000 2.472 103 D HA 0.497 5.137 4.640 0.000 0.000 0.234 103 D C -0.126 176.118 176.300 -0.093 0.000 1.088 103 D CA -0.048 53.900 54.000 -0.087 0.000 0.882 103 D CB 1.462 42.230 40.800 -0.054 0.000 1.037 103 D HN 0.537 nan 8.370 nan 0.000 0.520 104 V N 1.936 121.791 119.914 -0.099 0.000 2.775 104 V HA 0.404 4.524 4.120 0.000 0.000 0.299 104 V C 0.700 176.748 176.094 -0.077 0.000 1.062 104 V CA 0.076 62.320 62.300 -0.094 0.000 1.063 104 V CB 1.479 33.243 31.823 -0.098 0.000 0.994 104 V HN 0.483 nan 8.190 nan 0.000 0.483 105 T N 2.896 117.403 114.554 -0.077 0.000 2.928 105 T HA 0.724 5.074 4.350 0.000 0.000 0.296 105 T C 0.126 174.780 174.700 -0.077 0.000 1.000 105 T CA -0.139 61.919 62.100 -0.070 0.000 0.989 105 T CB 1.609 70.439 68.868 -0.062 0.000 1.005 105 T HN 1.119 nan 8.240 nan 0.000 0.442 106 G N 0.855 109.610 108.800 -0.074 0.000 2.749 106 G HA2 0.611 4.571 3.960 0.000 0.000 0.300 106 G HA3 0.611 4.571 3.960 0.000 0.000 0.300 106 G C -1.267 173.589 174.900 -0.073 0.000 1.352 106 G CA -0.588 44.465 45.100 -0.078 0.000 0.789 106 G HN 0.518 nan 8.290 nan 0.000 0.509 107 T N 1.558 116.069 114.554 -0.072 0.000 2.801 107 T HA 0.500 4.850 4.350 0.000 0.000 0.306 107 T C 0.716 175.368 174.700 -0.080 0.000 1.020 107 T CA -0.117 61.941 62.100 -0.070 0.000 0.948 107 T CB 0.347 69.181 68.868 -0.057 0.000 0.962 107 T HN 0.933 nan 8.240 nan 0.000 0.465 108 S N 4.371 120.010 115.700 -0.101 0.000 2.558 108 S HA 0.148 4.618 4.470 0.000 0.000 0.288 108 S C 0.367 174.888 174.600 -0.132 0.000 1.318 108 S CA -0.556 57.566 58.200 -0.130 0.000 1.056 108 S CB 0.264 63.354 63.200 -0.182 0.000 0.853 108 S HN 0.570 nan 8.310 nan 0.000 0.505 109 K N 1.430 121.754 120.400 -0.125 0.000 2.455 109 K HA 0.206 4.526 4.320 0.000 0.000 0.269 109 K C 0.683 177.194 176.600 -0.149 0.000 0.972 109 K CA 0.595 56.817 56.287 -0.108 0.000 0.938 109 K CB 0.028 32.474 32.500 -0.089 0.000 0.931 109 K HN 0.817 nan 8.250 nan 0.000 0.507 110 G N 1.477 110.216 108.800 -0.102 0.000 2.384 110 G HA2 0.275 4.235 3.960 0.000 0.000 0.316 110 G HA3 0.275 4.235 3.960 0.000 0.000 0.316 110 G C -0.186 174.651 174.900 -0.104 0.000 1.160 110 G CA -0.681 44.347 45.100 -0.121 0.000 0.936 110 G HN 0.460 nan 8.290 nan 0.000 0.455 111 R N 2.354 122.762 120.500 -0.153 0.000 2.555 111 R HA 0.357 4.697 4.340 0.000 0.000 0.272 111 R C 1.711 177.989 176.300 -0.036 0.000 1.089 111 R CA 0.375 56.444 56.100 -0.051 0.000 1.126 111 R CB 0.214 30.538 30.300 0.042 0.000 1.250 111 R HN 0.875 nan 8.270 nan 0.000 0.551 112 G N 1.589 110.349 108.800 -0.068 0.000 2.614 112 G HA2 -0.379 3.581 3.960 0.000 0.000 0.303 112 G HA3 -0.379 3.581 3.960 0.000 0.000 0.303 112 G C -0.499 174.466 174.900 0.109 0.000 1.270 112 G CA 0.070 45.205 45.100 0.059 0.000 0.988 112 G HN 0.353 nan 8.290 nan 0.000 0.551 113 F N 3.265 123.229 119.950 0.023 0.000 2.468 113 F HA 0.590 5.117 4.527 0.000 0.000 0.356 113 F C 0.927 176.714 175.800 -0.022 0.000 1.167 113 F CA -0.858 57.157 58.000 0.025 0.000 1.135 113 F CB -0.120 38.903 39.000 0.038 0.000 1.197 113 F HN 0.838 nan 8.300 nan 0.000 0.569 114 A N 5.191 127.991 122.820 -0.033 0.000 2.276 114 A HA 0.606 4.926 4.320 0.000 0.000 0.300 114 A C 0.597 177.954 177.584 -0.379 0.000 1.235 114 A CA -0.067 51.850 52.037 -0.199 0.000 0.867 114 A CB -0.135 18.748 19.000 -0.195 0.000 1.137 114 A HN 0.902 nan 8.150 nan 0.000 0.527 115 G N 0.878 109.448 108.800 -0.383 0.000 2.483 115 G HA2 0.422 4.382 3.960 0.000 0.000 0.248 115 G HA3 0.422 4.382 3.960 0.000 0.000 0.248 115 G C 0.188 174.908 174.900 -0.301 0.000 1.248 115 G CA -0.272 44.594 45.100 -0.391 0.000 0.838 115 G HN 1.142 nan 8.290 nan 0.000 0.566 116 V N 3.872 123.634 119.914 -0.254 0.000 2.617 116 V HA 0.282 4.402 4.120 0.000 0.000 0.304 116 V C 1.039 177.039 176.094 -0.156 0.000 1.040 116 V CA 2.029 64.190 62.300 -0.232 0.000 1.149 116 V CB 0.537 32.156 31.823 -0.339 0.000 0.914 116 V HN 1.082 nan 8.190 nan 0.000 0.487 117 M N 2.645 122.170 119.600 -0.125 0.000 3.118 117 M HA -0.139 4.341 4.480 0.000 0.000 0.239 117 M C 1.306 177.545 176.300 -0.102 0.000 0.510 117 M CA 1.455 56.745 55.300 -0.018 0.000 0.915 117 M CB -1.005 31.586 32.600 -0.016 0.000 3.243 117 M HN 0.618 nan 8.290 nan 0.000 0.311 118 K N 0.559 120.832 120.400 -0.211 0.000 2.202 118 K HA 0.064 4.384 4.320 0.000 0.000 0.201 118 K C 1.624 177.878 176.600 -0.577 0.000 1.051 118 K CA 1.068 57.193 56.287 -0.270 0.000 0.977 118 K CB 0.183 32.550 32.500 -0.220 0.000 0.792 118 K HN 0.446 nan 8.250 nan 0.000 0.469 119 R N -0.071 119.943 120.500 -0.810 0.000 2.072 119 R HA -0.091 4.249 4.340 0.000 0.000 0.221 119 R C 1.099 176.806 176.300 -0.988 0.000 1.166 119 R CA 1.912 57.126 56.100 -1.476 0.000 0.917 119 R CB -0.393 29.177 30.300 -1.217 0.000 0.815 119 R HN 0.226 nan 8.270 nan 0.000 0.444 120 W N 1.260 122.284 121.300 -0.461 0.000 3.377 120 W HA 0.272 4.932 4.660 0.000 0.000 0.277 120 W C -0.152 176.302 176.519 -0.108 0.000 1.311 120 W CA -0.167 57.005 57.345 -0.288 0.000 1.703 120 W CB -0.710 28.474 29.460 -0.460 0.000 1.095 120 W HN 0.437 nan 8.180 nan 0.000 0.715 121 N N 0.885 119.595 118.700 0.017 0.000 2.686 121 N HA -0.241 4.500 4.740 0.000 0.000 0.261 121 N C -0.110 175.559 175.510 0.265 0.000 1.001 121 N CA -0.437 52.665 53.050 0.087 0.000 0.764 121 N CB -0.721 37.804 38.487 0.063 0.000 0.898 121 N HN -0.084 nan 8.380 nan 0.000 0.544 122 F N -0.067 119.903 119.950 0.034 0.000 2.331 122 F HA 0.384 4.911 4.527 0.000 0.000 0.293 122 F C 1.571 177.369 175.800 -0.003 0.000 1.277 122 F CA 0.202 58.215 58.000 0.021 0.000 1.204 122 F CB 0.620 39.630 39.000 0.016 0.000 1.374 122 F HN 0.239 nan 8.300 nan 0.000 0.520 123 A N -0.248 122.640 122.820 0.113 0.000 2.377 123 A HA 0.376 4.697 4.320 0.000 0.000 0.209 123 A C 0.973 178.565 177.584 0.015 0.000 1.359 123 A CA 0.395 52.457 52.037 0.041 0.000 1.026 123 A CB -0.906 18.092 19.000 -0.004 0.000 1.224 123 A HN 0.814 nan 8.150 nan 0.000 0.528 124 G N 0.399 109.199 108.800 0.001 0.000 2.115 124 G HA2 0.476 4.436 3.960 0.000 0.000 0.244 124 G HA3 0.476 4.436 3.960 0.000 0.000 0.244 124 G C 0.695 175.600 174.900 0.009 0.000 1.105 124 G CA 0.882 45.977 45.100 -0.008 0.000 0.893 124 G HN 1.762 nan 8.290 nan 0.000 0.443 125 G N 3.163 111.942 108.800 -0.036 0.000 2.881 125 G HA2 0.143 4.103 3.960 0.000 0.000 0.597 125 G HA3 0.143 4.103 3.960 0.000 0.000 0.597 125 G C -2.624 172.185 174.900 -0.151 0.000 1.188 125 G CA -0.808 44.244 45.100 -0.081 0.000 1.218 125 G HN 0.698 nan 8.290 nan 0.000 0.544 126 P HA 0.321 nan 4.420 nan 0.000 0.282 126 P C 0.391 177.508 177.300 -0.305 0.000 1.274 126 P CA -0.388 62.596 63.100 -0.194 0.000 0.770 126 P CB 0.987 32.596 31.700 -0.152 0.000 0.867 127 D N 0.322 120.636 120.400 -0.144 0.000 2.311 127 D HA -0.081 4.559 4.640 0.000 0.000 0.212 127 D C 1.051 177.434 176.300 0.139 0.000 0.972 127 D CA 1.312 55.318 54.000 0.010 0.000 0.887 127 D CB 0.196 41.071 40.800 0.125 0.000 0.915 127 D HN 0.453 nan 8.370 nan 0.000 0.497 128 S N -2.834 112.915 115.700 0.083 0.000 3.121 128 S HA 0.462 4.932 4.470 0.000 0.000 0.324 128 S C 0.242 174.975 174.600 0.222 0.000 1.192 128 S CA -0.323 57.997 58.200 0.199 0.000 0.937 128 S CB 2.460 65.789 63.200 0.216 0.000 1.336 128 S HN 0.044 nan 8.310 nan 0.000 0.664 129 H N 0.052 119.143 119.070 0.036 0.000 1.472 129 H HA -0.165 4.391 4.556 0.000 0.000 0.090 129 H C 1.128 176.465 175.328 0.016 0.000 0.607 129 H CA 2.079 58.136 56.048 0.015 0.000 1.899 129 H CB -1.848 27.912 29.762 -0.003 0.000 2.254 129 H HN 1.034 nan 8.280 nan 0.000 0.961 130 G N 0.729 109.627 108.800 0.163 0.000 2.468 130 G HA2 0.445 4.405 3.960 0.000 0.000 0.264 130 G HA3 0.445 4.405 3.960 0.000 0.000 0.264 130 G C 0.351 175.292 174.900 0.069 0.000 1.460 130 G CA 0.366 45.511 45.100 0.074 0.000 1.060 130 G HN 0.901 nan 8.290 nan 0.000 0.543 131 A N -1.898 120.948 122.820 0.043 0.000 2.482 131 A HA 0.290 4.610 4.320 0.000 0.000 0.249 131 A C 0.470 178.134 177.584 0.133 0.000 1.114 131 A CA 0.297 52.378 52.037 0.075 0.000 0.797 131 A CB -0.032 18.988 19.000 0.034 0.000 1.067 131 A HN 0.818 nan 8.150 nan 0.000 0.514 132 H N -0.040 119.101 119.070 0.119 0.000 2.535 132 H HA 0.382 4.938 4.556 0.000 0.000 0.232 132 H C -0.448 175.043 175.328 0.271 0.000 1.405 132 H CA -0.082 56.170 56.048 0.340 0.000 1.224 132 H CB -0.170 29.738 29.762 0.243 0.000 1.763 132 H HN 0.764 nan 8.280 nan 0.000 0.529 133 K N 1.545 122.039 120.400 0.157 0.000 2.646 133 K HA 0.085 4.405 4.320 0.000 0.000 0.177 133 K C 0.067 176.646 176.600 -0.035 0.000 1.222 133 K CA 0.220 56.545 56.287 0.063 0.000 1.138 133 K CB 0.713 33.224 32.500 0.019 0.000 0.955 133 K HN 0.229 nan 8.250 nan 0.000 0.524 134 I N -3.620 116.988 120.570 0.062 0.000 4.026 134 I HA 0.255 4.425 4.170 0.000 0.000 0.324 134 I C 0.643 176.883 176.117 0.206 0.000 1.474 134 I CA -0.168 61.139 61.300 0.012 0.000 1.107 134 I CB -0.215 37.727 38.000 -0.096 0.000 1.345 134 I HN -0.081 nan 8.210 nan 0.000 0.531 135 H N 2.520 121.604 119.070 0.023 0.000 2.466 135 H HA 0.016 4.572 4.556 0.000 0.000 0.297 135 H C 0.672 176.022 175.328 0.037 0.000 1.113 135 H CA 1.766 57.806 56.048 -0.014 0.000 1.273 135 H CB -0.150 29.553 29.762 -0.097 0.000 1.371 135 H HN 0.452 nan 8.280 nan 0.000 0.528 136 R N 0.262 120.893 120.500 0.219 0.000 2.635 136 R HA 0.194 4.534 4.340 0.000 0.000 0.393 136 R C -0.776 175.491 176.300 -0.055 0.000 1.070 136 R CA -0.210 55.926 56.100 0.061 0.000 1.118 136 R CB 0.677 30.968 30.300 -0.015 0.000 1.341 136 R HN 0.332 nan 8.270 nan 0.000 0.628 137 H N 0.330 119.429 119.070 0.048 0.000 2.533 137 H HA 0.191 4.747 4.556 0.000 0.000 0.343 137 H C -1.641 173.748 175.328 0.101 0.000 1.160 137 H CA -1.997 54.084 56.048 0.055 0.000 1.218 137 H CB 2.210 31.992 29.762 0.034 0.000 1.566 137 H HN -0.103 nan 8.280 nan 0.000 0.522 138 P HA -0.031 nan 4.420 nan 0.000 0.230 138 P C 0.963 178.358 177.300 0.159 0.000 1.158 138 P CA 1.118 64.387 63.100 0.282 0.000 0.769 138 P CB 0.450 32.287 31.700 0.228 0.000 0.807 139 G N -0.204 108.676 108.800 0.133 0.000 2.550 139 G HA2 -0.297 3.663 3.960 0.000 0.000 0.277 139 G HA3 -0.297 3.663 3.960 0.000 0.000 0.277 139 G C 0.305 175.230 174.900 0.041 0.000 1.190 139 G CA 0.134 45.268 45.100 0.057 0.000 0.971 139 G HN 0.526 nan 8.290 nan 0.000 0.559 140 S N -0.062 115.643 115.700 0.008 0.000 2.608 140 S HA 0.534 5.004 4.470 0.000 0.000 0.261 140 S C 1.490 176.098 174.600 0.012 0.000 1.314 140 S CA 0.687 58.888 58.200 0.002 0.000 0.992 140 S CB 0.356 63.548 63.200 -0.014 0.000 0.935 140 S HN 1.654 nan 8.310 nan 0.000 0.564 141 I N -1.168 119.398 120.570 -0.006 0.000 4.665 141 I HA 0.550 4.720 4.170 0.000 0.000 0.360 141 I C 0.417 176.484 176.117 -0.083 0.000 1.259 141 I CA -0.487 60.803 61.300 -0.017 0.000 1.301 141 I CB 0.048 38.040 38.000 -0.014 0.000 1.746 141 I HN 0.654 nan 8.210 nan 0.000 0.598 142 G N 0.884 109.636 108.800 -0.080 0.000 2.677 142 G HA2 0.448 4.408 3.960 0.000 0.000 0.283 142 G HA3 0.448 4.408 3.960 0.000 0.000 0.283 142 G C -1.540 173.317 174.900 -0.070 0.000 1.221 142 G CA -0.451 44.566 45.100 -0.139 0.000 0.851 142 G HN 0.235 nan 8.290 nan 0.000 0.504 143 N N -1.463 117.192 118.700 -0.074 0.000 3.384 143 N HA 0.505 5.245 4.740 0.000 0.000 0.352 143 N C 0.740 176.232 175.510 -0.031 0.000 1.466 143 N CA -0.906 52.126 53.050 -0.030 0.000 0.629 143 N CB 1.379 39.861 38.487 -0.008 0.000 1.810 143 N HN 0.315 nan 8.380 nan 0.000 0.575 144 R N 0.513 121.001 120.500 -0.020 0.000 2.051 144 R HA 0.309 4.649 4.340 0.000 0.000 0.121 144 R C 1.307 177.595 176.300 -0.020 0.000 1.832 144 R CA -0.316 55.772 56.100 -0.019 0.000 1.595 144 R CB -0.200 30.094 30.300 -0.011 0.000 1.315 144 R HN 0.122 nan 8.270 nan 0.000 0.472 145 K N 0.707 121.100 120.400 -0.012 0.000 2.026 145 K HA -0.063 4.257 4.320 0.000 0.000 0.208 145 K C 0.847 177.441 176.600 -0.010 0.000 1.048 145 K CA 1.532 57.813 56.287 -0.010 0.000 0.929 145 K CB -0.465 32.032 32.500 -0.005 0.000 0.713 145 K HN 0.549 nan 8.250 nan 0.000 0.439 146 T N -0.855 113.697 114.554 -0.003 0.000 2.855 146 T HA 0.328 4.678 4.350 0.000 0.000 0.281 146 T C -1.826 172.881 174.700 0.010 0.000 1.007 146 T CA -1.921 60.182 62.100 0.005 0.000 1.009 146 T CB 2.341 71.217 68.868 0.014 0.000 0.983 146 T HN -0.126 nan 8.240 nan 0.000 0.455 147 P HA 0.126 nan 4.420 nan 0.000 0.217 147 P C 1.188 178.481 177.300 -0.013 0.000 1.150 147 P CA 1.778 64.889 63.100 0.018 0.000 0.832 147 P CB -0.339 31.391 31.700 0.050 0.000 0.787 148 G N 0.194 108.968 108.800 -0.043 0.000 2.163 148 G HA2 -0.171 3.789 3.960 0.000 0.000 0.213 148 G HA3 -0.171 3.789 3.960 0.000 0.000 0.213 148 G C 0.460 175.323 174.900 -0.062 0.000 0.991 148 G CA 0.268 45.341 45.100 -0.045 0.000 0.653 148 G HN 0.629 nan 8.290 nan 0.000 0.518 149 R N -1.584 118.857 120.500 -0.097 0.000 3.117 149 R HA 0.866 5.206 4.340 0.000 0.000 0.137 149 R C -1.011 175.172 176.300 -0.194 0.000 0.996 149 R CA -0.201 55.835 56.100 -0.106 0.000 0.604 149 R CB 0.947 31.207 30.300 -0.066 0.000 1.038 149 R HN 0.489 nan 8.270 nan 0.000 0.389 150 V N 1.500 121.293 119.914 -0.202 0.000 2.653 150 V HA 0.246 4.366 4.120 0.000 0.000 0.298 150 V C -1.504 174.474 176.094 -0.193 0.000 1.097 150 V CA -1.012 61.113 62.300 -0.292 0.000 0.908 150 V CB 1.387 33.116 31.823 -0.157 0.000 1.024 150 V HN 0.489 nan 8.190 nan 0.000 0.435 151 Y N 2.474 122.764 120.300 -0.018 0.000 2.863 151 Y HA -0.048 4.502 4.550 0.000 0.000 0.359 151 Y C 0.979 176.865 175.900 -0.023 0.000 1.312 151 Y CA 0.086 58.174 58.100 -0.021 0.000 1.650 151 Y CB -0.243 38.200 38.460 -0.029 0.000 1.201 151 Y HN 0.599 nan 8.280 nan 0.000 0.531 152 K N 2.103 122.577 120.400 0.124 0.000 2.511 152 K HA 0.241 4.561 4.320 0.000 0.000 0.280 152 K C 1.178 177.818 176.600 0.066 0.000 1.008 152 K CA 1.215 57.543 56.287 0.069 0.000 1.050 152 K CB -0.169 32.364 32.500 0.056 0.000 0.889 152 K HN 0.957 nan 8.250 nan 0.000 0.484 153 G N 2.880 111.705 108.800 0.041 0.000 2.176 153 G HA2 -0.296 3.664 3.960 0.000 0.000 0.232 153 G HA3 -0.296 3.664 3.960 0.000 0.000 0.232 153 G C -0.131 174.737 174.900 -0.053 0.000 0.986 153 G CA 0.202 45.313 45.100 0.020 0.000 0.643 153 G HN 0.638 nan 8.290 nan 0.000 0.522 154 K N 1.725 122.106 120.400 -0.031 0.000 2.405 154 K HA 0.266 4.586 4.320 0.000 0.000 0.276 154 K C 0.691 177.132 176.600 -0.264 0.000 1.099 154 K CA 0.170 56.405 56.287 -0.086 0.000 1.120 154 K CB 0.032 32.514 32.500 -0.030 0.000 0.877 154 K HN 0.361 nan 8.250 nan 0.000 0.472 155 K N 5.092 125.144 120.400 -0.579 0.000 2.437 155 K HA -0.035 4.285 4.320 0.000 0.000 0.277 155 K C -0.064 176.062 176.600 -0.791 0.000 1.073 155 K CA 0.849 56.345 56.287 -1.318 0.000 1.105 155 K CB 0.307 31.533 32.500 -2.123 0.000 0.881 155 K HN 0.500 nan 8.250 nan 0.000 0.475 156 M N 1.083 120.475 119.600 -0.347 0.000 2.846 156 M HA 0.452 4.932 4.480 0.000 0.000 0.282 156 M C -0.757 175.609 176.300 0.110 0.000 1.266 156 M CA -1.235 54.000 55.300 -0.109 0.000 0.766 156 M CB 1.773 34.361 32.600 -0.020 0.000 1.739 156 M HN 0.569 nan 8.290 nan 0.000 0.442 157 A N 0.417 123.228 122.820 -0.015 0.000 2.401 157 A HA 0.753 5.073 4.320 0.000 0.000 0.259 157 A C 0.103 177.698 177.584 0.017 0.000 1.103 157 A CA 0.369 52.331 52.037 -0.125 0.000 0.789 157 A CB -0.166 18.614 19.000 -0.367 0.000 1.035 157 A HN 0.906 nan 8.150 nan 0.000 0.491 158 G N 0.102 108.941 108.800 0.065 0.000 2.554 158 G HA2 0.426 4.386 3.960 0.000 0.000 0.306 158 G HA3 0.426 4.386 3.960 0.000 0.000 0.306 158 G C -0.971 174.218 174.900 0.481 0.000 1.320 158 G CA -0.640 44.742 45.100 0.470 0.000 0.800 158 G HN 0.990 nan 8.290 nan 0.000 0.481 159 H N -0.621 118.674 119.070 0.376 0.000 2.848 159 H HA 0.349 4.905 4.556 0.000 0.000 0.341 159 H C -1.547 173.897 175.328 0.194 0.000 1.060 159 H CA 0.628 56.827 56.048 0.251 0.000 1.444 159 H CB 0.851 30.683 29.762 0.118 0.000 1.446 159 H HN 0.503 nan 8.280 nan 0.000 0.583 160 Y N 4.344 124.313 120.300 -0.552 0.000 2.396 160 Y HA 0.419 4.969 4.550 0.000 0.000 0.332 160 Y C -0.284 175.345 175.900 -0.452 0.000 1.034 160 Y CA 0.580 58.430 58.100 -0.416 0.000 1.057 160 Y CB 0.904 39.161 38.460 -0.339 0.000 1.220 160 Y HN 1.064 nan 8.280 nan 0.000 0.440 161 G N 2.720 111.088 108.800 -0.720 0.000 2.342 161 G HA2 0.381 4.341 3.960 0.000 0.000 0.220 161 G HA3 0.381 4.341 3.960 0.000 0.000 0.220 161 G C -0.041 174.713 174.900 -0.243 0.000 1.243 161 G CA -0.278 44.465 45.100 -0.595 0.000 1.083 161 G HN 1.965 nan 8.290 nan 0.000 0.500 162 A N -0.216 122.516 122.820 -0.147 0.000 2.154 162 A HA 0.243 4.564 4.320 0.000 0.000 0.274 162 A C 0.647 178.224 177.584 -0.011 0.000 1.373 162 A CA 3.323 55.346 52.037 -0.024 0.000 0.751 162 A CB -1.769 17.291 19.000 0.099 0.000 1.149 162 A HN 2.173 nan 8.150 nan 0.000 0.337 163 E N -1.004 119.155 120.200 -0.069 0.000 2.460 163 E HA 0.624 4.974 4.350 0.000 0.000 0.277 163 E C -0.187 176.374 176.600 -0.064 0.000 1.010 163 E CA -1.358 55.009 56.400 -0.055 0.000 0.838 163 E CB 0.837 30.497 29.700 -0.066 0.000 1.448 163 E HN 0.403 nan 8.360 nan 0.000 0.462 164 R N 1.448 121.917 120.500 -0.051 0.000 2.248 164 R HA 0.335 4.675 4.340 0.000 0.000 0.337 164 R C -1.317 174.950 176.300 -0.055 0.000 1.106 164 R CA -0.215 55.855 56.100 -0.051 0.000 0.959 164 R CB 0.395 30.671 30.300 -0.040 0.000 1.075 164 R HN 0.336 nan 8.270 nan 0.000 0.480 165 V N 3.731 123.606 119.914 -0.065 0.000 2.513 165 V HA 0.309 4.429 4.120 0.000 0.000 0.299 165 V C -0.200 175.859 176.094 -0.058 0.000 1.035 165 V CA -0.507 61.755 62.300 -0.064 0.000 0.889 165 V CB 2.314 34.089 31.823 -0.080 0.000 0.988 165 V HN 0.722 nan 8.190 nan 0.000 0.440 166 T N 3.689 118.213 114.554 -0.049 0.000 3.154 166 T HA 0.161 4.511 4.350 0.000 0.000 0.381 166 T C -0.193 174.480 174.700 -0.045 0.000 1.368 166 T CA -0.163 61.909 62.100 -0.048 0.000 1.155 166 T CB 1.014 69.858 68.868 -0.041 0.000 1.120 166 T HN 0.434 nan 8.240 nan 0.000 0.570 167 V N 6.966 126.850 119.914 -0.051 0.000 2.242 167 V HA 0.247 4.367 4.120 0.000 0.000 0.242 167 V C 0.501 176.565 176.094 -0.049 0.000 1.240 167 V CA -0.462 61.810 62.300 -0.046 0.000 1.211 167 V CB -1.244 30.549 31.823 -0.049 0.000 1.338 167 V HN 0.798 nan 8.190 nan 0.000 0.499 168 M N 3.298 122.872 119.600 -0.043 0.000 2.240 168 M HA 0.371 4.851 4.480 0.000 0.000 0.333 168 M C 0.798 177.072 176.300 -0.044 0.000 1.110 168 M CA 0.511 55.784 55.300 -0.045 0.000 1.173 168 M CB -0.230 32.350 32.600 -0.034 0.000 1.458 168 M HN 0.525 nan 8.290 nan 0.000 0.458 169 N N -0.069 118.600 118.700 -0.051 0.000 2.862 169 N HA -0.117 4.623 4.740 0.000 0.000 0.246 169 N C -1.842 173.635 175.510 -0.054 0.000 1.111 169 N CA -0.146 52.876 53.050 -0.048 0.000 0.688 169 N CB -0.658 37.810 38.487 -0.030 0.000 1.018 169 N HN 0.554 nan 8.380 nan 0.000 0.556 170 L N 1.070 122.248 121.223 -0.074 0.000 2.357 170 L HA 0.384 4.725 4.340 0.000 0.000 0.273 170 L C 1.050 177.871 176.870 -0.083 0.000 1.080 170 L CA 0.028 54.825 54.840 -0.073 0.000 0.803 170 L CB 0.964 42.975 42.059 -0.081 0.000 1.174 170 L HN 0.124 nan 8.230 nan 0.000 0.443 171 E N 0.719 120.882 120.200 -0.062 0.000 2.383 171 E HA 0.171 4.521 4.350 0.000 0.000 0.264 171 E C -0.955 175.602 176.600 -0.071 0.000 1.050 171 E CA -0.281 56.085 56.400 -0.056 0.000 0.896 171 E CB 1.375 31.056 29.700 -0.031 0.000 0.982 171 E HN 0.273 nan 8.360 nan 0.000 0.424 172 V N 5.272 125.144 119.914 -0.069 0.000 2.218 172 V HA -0.018 4.102 4.120 0.000 0.000 0.261 172 V C 1.318 177.396 176.094 -0.026 0.000 1.142 172 V CA -0.093 62.165 62.300 -0.069 0.000 0.965 172 V CB 0.504 32.279 31.823 -0.081 0.000 1.190 172 V HN 0.579 nan 8.190 nan 0.000 0.478 173 V N 1.558 121.457 119.914 -0.025 0.000 2.282 173 V HA -0.150 3.970 4.120 0.000 0.000 0.249 173 V C 0.865 176.960 176.094 0.002 0.000 1.057 173 V CA 2.023 64.317 62.300 -0.009 0.000 1.032 173 V CB -0.239 31.576 31.823 -0.013 0.000 0.645 173 V HN 0.889 nan 8.190 nan 0.000 0.447 174 D N -2.012 118.388 120.400 0.001 0.000 2.927 174 D HA 0.367 5.007 4.640 0.000 0.000 0.219 174 D C -1.453 174.859 176.300 0.021 0.000 1.248 174 D CA -0.244 53.764 54.000 0.013 0.000 0.861 174 D CB 2.441 43.246 40.800 0.008 0.000 1.677 174 D HN -0.063 nan 8.370 nan 0.000 0.511 175 V N 5.270 125.206 119.914 0.037 0.000 2.325 175 V HA 0.493 4.613 4.120 0.000 0.000 0.280 175 V C -0.649 175.472 176.094 0.044 0.000 1.016 175 V CA -0.546 61.786 62.300 0.054 0.000 0.818 175 V CB 0.734 32.611 31.823 0.090 0.000 1.019 175 V HN 0.532 nan 8.190 nan 0.000 0.434 176 I N 10.370 130.962 120.570 0.036 0.000 2.269 176 I HA 0.324 4.494 4.170 0.000 0.000 0.293 176 I C -0.927 175.208 176.117 0.030 0.000 1.106 176 I CA -1.607 59.710 61.300 0.028 0.000 1.248 176 I CB 1.586 39.597 38.000 0.020 0.000 1.444 176 I HN 0.512 nan 8.210 nan 0.000 0.497 177 P HA -0.198 nan 4.420 nan 0.000 0.223 177 P C 1.135 178.445 177.300 0.017 0.000 1.144 177 P CA 1.081 64.196 63.100 0.025 0.000 0.783 177 P CB 0.548 32.260 31.700 0.020 0.000 0.771 178 E N 1.588 121.797 120.200 0.014 0.000 1.963 178 E HA -0.240 4.110 4.350 0.000 0.000 0.215 178 E C 1.737 178.341 176.600 0.008 0.000 0.993 178 E CA 1.773 58.179 56.400 0.009 0.000 0.880 178 E CB -0.785 28.920 29.700 0.009 0.000 0.811 178 E HN 0.010 nan 8.360 nan 0.000 0.539 179 E N 0.141 120.347 120.200 0.010 0.000 2.416 179 E HA -0.009 4.341 4.350 0.000 0.000 0.189 179 E C -0.725 175.884 176.600 0.016 0.000 1.091 179 E CA 0.333 56.739 56.400 0.009 0.000 0.889 179 E CB -0.420 29.285 29.700 0.009 0.000 1.015 179 E HN 0.372 nan 8.360 nan 0.000 0.479 180 N N 0.006 118.719 118.700 0.022 0.000 2.783 180 N HA -0.174 4.566 4.740 0.000 0.000 0.247 180 N C -1.332 174.211 175.510 0.055 0.000 1.089 180 N CA 0.492 53.563 53.050 0.036 0.000 0.690 180 N CB -1.160 37.341 38.487 0.024 0.000 0.991 180 N HN 0.134 nan 8.380 nan 0.000 0.552 181 L N 0.393 121.643 121.223 0.046 0.000 2.334 181 L HA 0.734 5.074 4.340 0.000 0.000 0.270 181 L C 0.121 177.021 176.870 0.050 0.000 1.018 181 L CA -0.631 54.236 54.840 0.045 0.000 0.811 181 L CB 1.414 43.489 42.059 0.027 0.000 1.271 181 L HN 0.209 nan 8.230 nan 0.000 0.443 182 L N 1.841 123.088 121.223 0.041 0.000 2.445 182 L HA 0.679 5.019 4.340 0.000 0.000 0.262 182 L C -1.759 175.111 176.870 0.000 0.000 0.974 182 L CA -0.302 54.557 54.840 0.033 0.000 0.822 182 L CB 1.957 44.045 42.059 0.048 0.000 1.339 182 L HN 0.301 nan 8.230 nan 0.000 0.409 183 L N 5.274 126.490 121.223 -0.011 0.000 2.325 183 L HA 0.759 5.099 4.340 0.000 0.000 0.281 183 L C -0.360 176.483 176.870 -0.046 0.000 1.004 183 L CA -0.523 54.301 54.840 -0.027 0.000 0.823 183 L CB 1.848 43.895 42.059 -0.021 0.000 1.236 183 L HN 0.448 nan 8.230 nan 0.000 0.415 184 V N -0.222 119.658 119.914 -0.057 0.000 2.881 184 V HA 0.583 4.703 4.120 0.000 0.000 0.316 184 V C 1.248 177.309 176.094 -0.055 0.000 1.070 184 V CA -0.926 61.331 62.300 -0.072 0.000 0.976 184 V CB 1.722 33.491 31.823 -0.091 0.000 1.038 184 V HN 0.620 nan 8.190 nan 0.000 0.446 185 K N 1.220 121.588 120.400 -0.052 0.000 2.366 185 K HA 0.027 4.347 4.320 0.000 0.000 0.202 185 K C 0.881 177.458 176.600 -0.038 0.000 1.045 185 K CA 1.439 57.703 56.287 -0.039 0.000 0.934 185 K CB -0.871 31.608 32.500 -0.035 0.000 0.746 185 K HN 1.611 nan 8.250 nan 0.000 0.470 186 G N -1.553 107.220 108.800 -0.045 0.000 2.629 186 G HA2 0.218 4.178 3.960 0.000 0.000 0.686 186 G HA3 0.218 4.178 3.960 0.000 0.000 0.686 186 G C -0.674 174.201 174.900 -0.042 0.000 1.232 186 G CA -0.231 44.843 45.100 -0.042 0.000 0.803 186 G HN 0.802 nan 8.290 nan 0.000 0.638 187 A N -1.571 121.224 122.820 -0.042 0.000 3.757 187 A HA 0.405 4.725 4.320 0.000 0.000 0.242 187 A C 0.175 177.730 177.584 -0.049 0.000 1.247 187 A CA 0.873 52.885 52.037 -0.042 0.000 0.774 187 A CB -1.565 17.413 19.000 -0.037 0.000 0.990 187 A HN 2.438 nan 8.150 nan 0.000 0.453 188 V N 3.193 123.076 119.914 -0.052 0.000 2.487 188 V HA 0.766 4.886 4.120 0.000 0.000 0.298 188 V C -1.673 174.385 176.094 -0.060 0.000 1.028 188 V CA -1.265 61.000 62.300 -0.059 0.000 0.860 188 V CB 1.810 33.595 31.823 -0.063 0.000 0.991 188 V HN 0.700 nan 8.190 nan 0.000 0.427 189 P HA 0.258 nan 4.420 nan 0.000 0.273 189 P C 0.270 177.528 177.300 -0.071 0.000 1.252 189 P CA 1.160 64.217 63.100 -0.072 0.000 0.809 189 P CB 0.167 31.821 31.700 -0.076 0.000 1.017 190 G N -0.905 107.850 108.800 -0.075 0.000 2.819 190 G HA2 -0.102 3.858 3.960 0.000 0.000 0.682 190 G HA3 -0.102 3.858 3.960 0.000 0.000 0.682 190 G C -2.977 171.888 174.900 -0.059 0.000 1.481 190 G CA -0.713 44.346 45.100 -0.068 0.000 0.904 190 G HN 0.506 nan 8.290 nan 0.000 0.563 191 P HA 0.208 nan 4.420 nan 0.000 0.273 191 P C 0.228 177.506 177.300 -0.037 0.000 1.250 191 P CA -0.545 62.530 63.100 -0.041 0.000 0.793 191 P CB 0.377 32.056 31.700 -0.035 0.000 1.011 192 N N 0.880 119.562 118.700 -0.030 0.000 2.543 192 N HA 0.341 5.081 4.740 0.000 0.000 0.289 192 N C -0.065 175.432 175.510 -0.021 0.000 1.223 192 N CA 0.720 53.755 53.050 -0.026 0.000 1.080 192 N CB -1.227 37.247 38.487 -0.021 0.000 1.450 192 N HN 0.651 nan 8.380 nan 0.000 0.501 193 G N 0.761 109.546 108.800 -0.025 0.000 2.720 193 G HA2 0.301 4.261 3.960 0.000 0.000 0.207 193 G HA3 0.301 4.261 3.960 0.000 0.000 0.207 193 G C -0.163 174.723 174.900 -0.024 0.000 1.068 193 G CA -0.528 44.562 45.100 -0.018 0.000 1.077 193 G HN 0.761 nan 8.290 nan 0.000 0.597 194 G N -0.799 107.975 108.800 -0.043 0.000 2.663 194 G HA2 0.717 4.677 3.960 0.000 0.000 0.299 194 G HA3 0.717 4.677 3.960 0.000 0.000 0.299 194 G C -0.710 174.131 174.900 -0.098 0.000 1.372 194 G CA -0.740 44.326 45.100 -0.057 0.000 0.781 194 G HN 1.238 nan 8.290 nan 0.000 0.491 195 L N 0.814 121.972 121.223 -0.109 0.000 2.584 195 L HA 0.393 4.733 4.340 0.000 0.000 0.272 195 L C 0.610 177.391 176.870 -0.148 0.000 1.195 195 L CA 0.437 55.182 54.840 -0.159 0.000 0.920 195 L CB 0.765 42.752 42.059 -0.121 0.000 1.173 195 L HN 0.801 nan 8.230 nan 0.000 0.489 196 V N 4.606 124.407 119.914 -0.189 0.000 2.637 196 V HA 0.259 4.379 4.120 0.000 0.000 0.296 196 V C 0.204 176.209 176.094 -0.148 0.000 1.118 196 V CA -0.627 61.586 62.300 -0.145 0.000 1.230 196 V CB -0.187 31.563 31.823 -0.122 0.000 1.360 196 V HN 0.738 nan 8.190 nan 0.000 0.620 197 I N 0.691 121.175 120.570 -0.143 0.000 3.022 197 I HA 0.184 4.354 4.170 0.000 0.000 0.290 197 I C 0.120 176.191 176.117 -0.077 0.000 1.212 197 I CA 0.607 61.840 61.300 -0.111 0.000 1.377 197 I CB 0.469 38.417 38.000 -0.087 0.000 1.417 197 I HN 0.216 nan 8.210 nan 0.000 0.540 198 V N 7.490 127.373 119.914 -0.051 0.000 3.264 198 V HA 0.515 4.635 4.120 0.000 0.000 0.304 198 V C 0.590 176.685 176.094 0.001 0.000 1.086 198 V CA -0.335 61.937 62.300 -0.047 0.000 1.090 198 V CB 1.326 33.127 31.823 -0.037 0.000 1.112 198 V HN 0.984 nan 8.190 nan 0.000 0.472 199 R N 0.348 120.828 120.500 -0.033 0.000 3.034 199 R HA 0.359 4.699 4.340 0.000 0.000 0.264 199 R C -1.745 174.570 176.300 0.024 0.000 1.030 199 R CA -0.649 55.480 56.100 0.049 0.000 0.903 199 R CB 1.396 31.687 30.300 -0.014 0.000 1.414 199 R HN 0.804 nan 8.270 nan 0.000 0.429 200 E N 1.121 121.367 120.200 0.077 0.000 2.195 200 E HA 0.230 4.580 4.350 0.000 0.000 0.271 200 E C -0.637 175.976 176.600 0.022 0.000 0.923 200 E CA -0.521 55.928 56.400 0.080 0.000 0.790 200 E CB 1.796 31.595 29.700 0.165 0.000 1.155 200 E HN 0.530 nan 8.360 nan 0.000 0.402 201 T N 1.403 115.958 114.554 0.002 0.000 2.589 201 T HA 0.148 4.498 4.350 0.000 0.000 0.342 201 T C -0.527 174.182 174.700 0.014 0.000 1.044 201 T CA 0.069 62.167 62.100 -0.004 0.000 1.020 201 T CB 0.144 69.006 68.868 -0.010 0.000 1.070 201 T HN 0.377 nan 8.240 nan 0.000 0.524 202 K N 1.090 121.495 120.400 0.009 0.000 2.640 202 K HA 0.391 4.711 4.320 0.000 0.000 0.245 202 K C -0.212 176.395 176.600 0.012 0.000 0.962 202 K CA -0.552 55.743 56.287 0.015 0.000 0.896 202 K CB 1.423 33.931 32.500 0.012 0.000 1.147 202 K HN 0.512 nan 8.250 nan 0.000 0.445 203 K N 0.408 120.817 120.400 0.016 0.000 2.588 203 K HA 0.528 4.848 4.320 0.000 0.000 0.216 203 K C -0.374 176.235 176.600 0.016 0.000 1.382 203 K CA 0.204 56.498 56.287 0.013 0.000 1.008 203 K CB 1.109 33.616 32.500 0.011 0.000 1.138 203 K HN 0.384 nan 8.250 nan 0.000 0.619 204 A N 0.000 122.832 122.820 0.020 0.000 2.254 204 A HA 0.000 4.320 4.320 0.000 0.000 0.244 204 A CA 0.000 52.049 52.037 0.020 0.000 0.836 204 A CB 0.000 19.013 19.000 0.022 0.000 0.831 204 A HN 0.000 nan 8.150 nan 0.000 0.486