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 3pyr_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 0.000 176.097 176.300 -0.338 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.638 32.600 0.063 0.000 1.302 2 K N 1.000 121.189 120.400 -0.353 0.000 2.402 2 K HA 0.634 4.954 4.320 0.000 0.000 0.265 2 K C 0.536 176.699 176.600 -0.729 0.000 0.978 2 K CA 0.595 56.463 56.287 -0.698 0.000 0.913 2 K CB 0.322 32.638 32.500 -0.306 0.000 0.954 2 K HN 0.775 nan 8.250 nan 0.000 0.511 3 G N 0.212 108.538 108.800 -0.789 0.000 2.616 3 G HA2 0.526 4.486 3.960 0.000 0.000 0.294 3 G HA3 0.526 4.486 3.960 0.000 0.000 0.294 3 G C -2.045 172.796 174.900 -0.097 0.000 1.489 3 G CA -0.576 44.334 45.100 -0.316 0.000 0.836 3 G HN 0.473 nan 8.290 nan 0.000 0.527 4 I N -0.018 120.605 120.570 0.087 0.000 2.728 4 I HA 0.404 4.574 4.170 0.000 0.000 0.286 4 I C -1.295 174.947 176.117 0.208 0.000 1.623 4 I CA -0.718 60.673 61.300 0.152 0.000 1.048 4 I CB 1.267 39.354 38.000 0.145 0.000 1.474 4 I HN 0.620 nan 8.210 nan 0.000 0.439 5 L N 6.348 127.735 121.223 0.274 0.000 2.456 5 L HA 0.961 5.301 4.340 0.000 0.000 0.257 5 L C 0.832 178.027 176.870 0.543 0.000 1.162 5 L CA -0.124 54.919 54.840 0.338 0.000 0.808 5 L CB 0.649 42.963 42.059 0.425 0.000 1.136 5 L HN 0.859 nan 8.230 nan 0.000 0.466 6 G N -0.196 108.778 108.800 0.289 0.000 2.495 6 G HA2 0.529 4.489 3.960 0.000 0.000 0.294 6 G HA3 0.529 4.489 3.960 0.000 0.000 0.294 6 G C -1.618 173.265 174.900 -0.028 0.000 1.397 6 G CA -0.307 44.984 45.100 0.318 0.000 0.790 6 G HN 0.612 nan 8.290 nan 0.000 0.486 7 V N -1.954 117.997 119.914 0.061 0.000 2.656 7 V HA 0.779 4.899 4.120 0.000 0.000 0.307 7 V C 0.017 176.118 176.094 0.011 0.000 1.051 7 V CA -1.294 60.990 62.300 -0.028 0.000 0.893 7 V CB 1.607 33.410 31.823 -0.033 0.000 0.999 7 V HN 0.923 nan 8.190 nan 0.000 0.426 8 K N 2.881 123.271 120.400 -0.016 0.000 2.436 8 K HA 0.256 4.576 4.320 0.000 0.000 0.282 8 K C 0.787 177.385 176.600 -0.002 0.000 1.044 8 K CA 0.533 56.814 56.287 -0.011 0.000 1.028 8 K CB 1.374 33.859 32.500 -0.026 0.000 0.919 8 K HN 1.059 nan 8.250 nan 0.000 0.474 9 V N 1.682 121.600 119.914 0.007 0.000 3.307 9 V HA 0.416 4.536 4.120 0.000 0.000 0.253 9 V C 0.575 176.671 176.094 0.002 0.000 1.149 9 V CA 1.179 63.486 62.300 0.011 0.000 1.112 9 V CB -0.310 31.527 31.823 0.023 0.000 0.777 9 V HN 0.979 nan 8.190 nan 0.000 0.464 10 G N 0.484 109.281 108.800 -0.005 0.000 2.369 10 G HA2 0.390 4.350 3.960 0.000 0.000 0.293 10 G HA3 0.390 4.350 3.960 0.000 0.000 0.293 10 G C -1.094 173.797 174.900 -0.014 0.000 1.301 10 G CA -0.427 44.668 45.100 -0.010 0.000 0.913 10 G HN 1.329 nan 8.290 nan 0.000 0.540 11 M N -0.706 118.883 119.600 -0.018 0.000 2.325 11 M HA 0.798 5.279 4.480 0.000 0.000 0.285 11 M C -0.530 175.752 176.300 -0.029 0.000 1.119 11 M CA -0.277 55.008 55.300 -0.025 0.000 0.959 11 M CB 2.136 34.718 32.600 -0.030 0.000 1.737 11 M HN 1.623 nan 8.290 nan 0.000 0.486 12 T N -0.302 114.231 114.554 -0.036 0.000 2.696 12 T HA 0.787 5.137 4.350 0.000 0.000 0.291 12 T C -1.003 173.654 174.700 -0.073 0.000 1.095 12 T CA -1.134 60.938 62.100 -0.046 0.000 1.026 12 T CB 1.921 70.770 68.868 -0.033 0.000 1.390 12 T HN 1.072 nan 8.240 nan 0.000 0.513 13 R N 0.305 120.740 120.500 -0.108 0.000 2.604 13 R HA 0.769 5.109 4.340 0.000 0.000 0.287 13 R C -0.598 175.562 176.300 -0.234 0.000 0.970 13 R CA -0.941 55.050 56.100 -0.180 0.000 0.946 13 R CB 0.715 30.871 30.300 -0.239 0.000 1.127 13 R HN 0.694 nan 8.270 nan 0.000 0.473 14 I N -1.916 118.503 120.570 -0.251 0.000 3.133 14 I HA 0.579 4.749 4.170 0.000 0.000 0.311 14 I C -0.986 174.889 176.117 -0.403 0.000 1.072 14 I CA -1.619 59.551 61.300 -0.218 0.000 1.015 14 I CB 0.818 38.786 38.000 -0.053 0.000 1.233 14 I HN 0.490 nan 8.210 nan 0.000 0.473 15 F N 1.327 121.277 119.950 -0.000 0.000 2.388 15 F HA 0.652 5.179 4.527 0.000 0.000 0.358 15 F C 1.111 176.911 175.800 0.000 0.000 1.122 15 F CA -0.510 57.490 58.000 -0.000 0.000 1.056 15 F CB 1.477 40.477 39.000 0.000 0.000 1.155 15 F HN 0.559 nan 8.300 nan 0.000 0.461 16 R N 2.249 122.825 120.500 0.128 0.000 2.247 16 R HA -0.131 4.209 4.340 0.000 0.000 0.179 16 R C 1.561 177.915 176.300 0.090 0.000 0.910 16 R CA 2.605 58.752 56.100 0.078 0.000 1.095 16 R CB -0.350 29.977 30.300 0.046 0.000 0.663 16 R HN 0.674 nan 8.270 nan 0.000 0.538 17 D N -2.809 117.635 120.400 0.074 0.000 2.379 17 D HA 0.070 4.710 4.640 0.000 0.000 0.218 17 D C 0.150 176.486 176.300 0.060 0.000 1.006 17 D CA 0.484 54.518 54.000 0.057 0.000 0.893 17 D CB 0.352 41.175 40.800 0.037 0.000 1.019 17 D HN 0.375 nan 8.370 nan 0.000 0.503 18 D N -1.052 119.397 120.400 0.081 0.000 2.811 18 D HA 0.062 4.703 4.640 0.000 0.000 0.370 18 D C -0.544 175.826 176.300 0.117 0.000 1.412 18 D CA -0.209 53.837 54.000 0.076 0.000 0.964 18 D CB 1.077 41.897 40.800 0.035 0.000 1.637 18 D HN 0.338 nan 8.370 nan 0.000 0.377 19 R N 0.098 120.683 120.500 0.141 0.000 2.750 19 R HA 0.843 5.183 4.340 0.000 0.000 0.281 19 R C -0.589 175.799 176.300 0.146 0.000 0.972 19 R CA -0.722 55.461 56.100 0.138 0.000 0.912 19 R CB 1.713 32.053 30.300 0.067 0.000 1.187 19 R HN -0.142 nan 8.270 nan 0.000 0.464 20 A N 2.349 125.226 122.820 0.094 0.000 2.425 20 A HA 0.477 4.797 4.320 0.000 0.000 0.249 20 A C -0.489 176.996 177.584 -0.165 0.000 1.084 20 A CA -0.450 51.472 52.037 -0.191 0.000 0.781 20 A CB 0.814 19.669 19.000 -0.242 0.000 1.019 20 A HN 0.464 nan 8.150 nan 0.000 0.490 21 V N 4.726 124.497 119.914 -0.237 0.000 2.524 21 V HA 0.326 4.446 4.120 0.000 0.000 0.297 21 V C -2.611 173.392 176.094 -0.152 0.000 1.035 21 V CA -1.348 60.867 62.300 -0.142 0.000 0.867 21 V CB 2.025 33.794 31.823 -0.090 0.000 1.004 21 V HN 0.789 nan 8.190 nan 0.000 0.426 22 P HA 0.280 nan 4.420 nan 0.000 0.276 22 P C -0.788 176.466 177.300 -0.077 0.000 1.253 22 P CA 0.064 63.106 63.100 -0.097 0.000 0.766 22 P CB 0.862 32.517 31.700 -0.074 0.000 0.845 23 V N 0.697 120.567 119.914 -0.073 0.000 2.709 23 V HA 0.676 4.796 4.120 0.000 0.000 0.308 23 V C -0.245 175.822 176.094 -0.046 0.000 1.062 23 V CA -0.640 61.626 62.300 -0.057 0.000 0.901 23 V CB 1.875 33.666 31.823 -0.053 0.000 1.003 23 V HN 0.396 nan 8.190 nan 0.000 0.425 24 T N 2.980 117.510 114.554 -0.041 0.000 2.909 24 T HA 0.634 4.984 4.350 0.000 0.000 0.286 24 T C -0.480 174.205 174.700 -0.024 0.000 1.002 24 T CA -0.217 61.864 62.100 -0.032 0.000 1.074 24 T CB 1.135 69.982 68.868 -0.034 0.000 0.984 24 T HN 0.933 nan 8.240 nan 0.000 0.495 25 V N 6.597 126.502 119.914 -0.014 0.000 2.357 25 V HA 0.455 4.575 4.120 0.000 0.000 0.284 25 V C -0.137 175.962 176.094 0.008 0.000 1.018 25 V CA -0.964 61.336 62.300 -0.001 0.000 0.841 25 V CB 0.839 32.664 31.823 0.003 0.000 0.991 25 V HN 0.699 nan 8.190 nan 0.000 0.437 26 I N 4.961 125.541 120.570 0.018 0.000 2.676 26 I HA 0.515 4.685 4.170 0.000 0.000 0.309 26 I C -0.190 175.966 176.117 0.066 0.000 0.990 26 I CA -1.094 60.228 61.300 0.038 0.000 1.168 26 I CB 1.880 39.902 38.000 0.036 0.000 1.343 26 I HN 0.485 nan 8.210 nan 0.000 0.482 27 L N 3.453 124.737 121.223 0.102 0.000 2.388 27 L HA 0.602 4.942 4.340 0.000 0.000 0.267 27 L C -0.246 176.755 176.870 0.218 0.000 0.995 27 L CA -0.421 54.497 54.840 0.130 0.000 0.864 27 L CB 1.266 43.399 42.059 0.123 0.000 1.216 27 L HN 0.755 nan 8.230 nan 0.000 0.430 28 A N 4.379 127.300 122.820 0.168 0.000 3.173 28 A HA 0.558 4.878 4.320 0.000 0.000 0.304 28 A C 0.778 178.353 177.584 -0.015 0.000 1.318 28 A CA -0.063 52.083 52.037 0.182 0.000 1.069 28 A CB -0.223 18.889 19.000 0.186 0.000 1.147 28 A HN 0.771 nan 8.150 nan 0.000 0.547 29 G N 1.439 110.135 108.800 -0.173 0.000 2.825 29 G HA2 0.304 4.264 3.960 0.000 0.000 0.241 29 G HA3 0.304 4.264 3.960 0.000 0.000 0.241 29 G C -2.506 172.194 174.900 -0.333 0.000 1.239 29 G CA -0.642 44.278 45.100 -0.300 0.000 0.859 29 G HN 0.402 nan 8.290 nan 0.000 0.598 30 P HA 0.135 nan 4.420 nan 0.000 0.261 30 P C -0.348 176.841 177.300 -0.185 0.000 1.203 30 P CA -0.044 62.965 63.100 -0.152 0.000 0.767 30 P CB 0.310 31.949 31.700 -0.102 0.000 0.785 31 C N 7.954 127.182 119.300 -0.120 0.000 2.239 31 C HA 0.321 4.781 4.460 0.000 0.000 0.325 31 C C -2.041 172.952 174.990 0.005 0.000 1.231 31 C CA -1.628 57.353 59.018 -0.061 0.000 1.652 31 C CB 0.288 28.039 27.740 0.018 0.000 2.284 31 C HN 0.472 nan 8.230 nan 0.000 0.499 32 P HA 0.085 nan 4.420 nan 0.000 0.276 32 P C 0.025 177.363 177.300 0.063 0.000 1.243 32 P CA 0.070 63.194 63.100 0.040 0.000 0.768 32 P CB 0.574 32.310 31.700 0.061 0.000 0.856 33 V N 5.327 125.265 119.914 0.039 0.000 2.599 33 V HA -0.038 4.082 4.120 0.000 0.000 0.300 33 V C 0.852 176.972 176.094 0.044 0.000 1.034 33 V CA 0.810 63.130 62.300 0.034 0.000 1.115 33 V CB 0.483 32.300 31.823 -0.010 0.000 0.934 33 V HN 0.365 nan 8.190 nan 0.000 0.485 34 V N 5.310 125.257 119.914 0.055 0.000 3.484 34 V HA 0.311 4.431 4.120 0.000 0.000 0.252 34 V C 0.442 176.544 176.094 0.013 0.000 1.282 34 V CA 0.850 63.185 62.300 0.058 0.000 1.104 34 V CB 0.096 31.980 31.823 0.102 0.000 0.868 34 V HN 0.958 nan 8.190 nan 0.000 0.457 35 Q N 0.762 120.574 119.800 0.020 0.000 2.443 35 Q HA 0.332 4.672 4.340 0.000 0.000 0.241 35 Q C -1.310 174.681 176.000 -0.015 0.000 0.880 35 Q CA -0.456 55.339 55.803 -0.012 0.000 0.974 35 Q CB 1.532 30.284 28.738 0.022 0.000 1.482 35 Q HN 0.402 nan 8.270 nan 0.000 0.448 36 R N 3.038 123.508 120.500 -0.049 0.000 2.221 36 R HA 0.445 4.785 4.340 0.000 0.000 0.327 36 R C -0.491 175.756 176.300 -0.089 0.000 1.033 36 R CA -0.329 55.731 56.100 -0.067 0.000 0.887 36 R CB 1.061 31.311 30.300 -0.084 0.000 1.057 36 R HN 0.340 nan 8.270 nan 0.000 0.455 37 R N 1.745 122.174 120.500 -0.119 0.000 2.229 37 R HA 0.187 4.527 4.340 0.000 0.000 0.332 37 R C 0.123 176.270 176.300 -0.254 0.000 0.989 37 R CA -0.386 55.583 56.100 -0.218 0.000 0.842 37 R CB 1.498 31.588 30.300 -0.349 0.000 1.119 37 R HN 0.643 nan 8.270 nan 0.000 0.456 38 T N -0.431 114.004 114.554 -0.198 0.000 2.897 38 T HA 0.296 4.646 4.350 0.000 0.000 0.278 38 T C -1.917 172.684 174.700 -0.165 0.000 0.981 38 T CA -2.054 59.956 62.100 -0.150 0.000 0.973 38 T CB 1.568 70.379 68.868 -0.095 0.000 1.092 38 T HN 0.177 nan 8.240 nan 0.000 0.543 39 P HA 0.002 nan 4.420 nan 0.000 0.225 39 P C 1.011 178.279 177.300 -0.054 0.000 1.148 39 P CA 0.836 63.899 63.100 -0.061 0.000 0.779 39 P CB 0.071 31.759 31.700 -0.019 0.000 0.780 40 E N 0.246 120.410 120.200 -0.059 0.000 2.021 40 E HA -0.098 4.252 4.350 0.000 0.000 0.189 40 E C 1.772 178.341 176.600 -0.053 0.000 0.980 40 E CA 1.019 57.392 56.400 -0.046 0.000 0.803 40 E CB -0.391 29.284 29.700 -0.042 0.000 0.766 40 E HN 0.277 nan 8.360 nan 0.000 0.449 41 K N 0.418 120.773 120.400 -0.075 0.000 2.155 41 K HA -0.043 4.277 4.320 0.000 0.000 0.203 41 K C 0.689 177.240 176.600 -0.082 0.000 1.052 41 K CA 1.397 57.639 56.287 -0.074 0.000 0.948 41 K CB 0.148 32.598 32.500 -0.085 0.000 0.728 41 K HN 0.058 nan 8.250 nan 0.000 0.448 42 D N -2.269 118.052 120.400 -0.131 0.000 3.051 42 D HA 0.183 4.823 4.640 0.000 0.000 0.216 42 D C 0.950 177.215 176.300 -0.059 0.000 1.454 42 D CA 0.545 54.468 54.000 -0.129 0.000 1.400 42 D CB 0.570 41.167 40.800 -0.339 0.000 0.975 42 D HN 0.140 nan 8.370 nan 0.000 0.212 43 G N -1.387 107.359 108.800 -0.089 0.000 4.616 43 G HA2 0.134 4.094 3.960 0.000 0.000 0.214 43 G HA3 0.134 4.094 3.960 0.000 0.000 0.214 43 G C -0.770 174.217 174.900 0.146 0.000 0.653 43 G CA -0.110 45.026 45.100 0.062 0.000 0.816 43 G HN 0.291 nan 8.290 nan 0.000 0.601 44 Y N 0.138 120.446 120.300 0.013 0.000 2.677 44 Y HA 0.822 5.372 4.550 0.000 0.000 0.334 44 Y C -0.211 175.699 175.900 0.018 0.000 1.154 44 Y CA -1.062 57.048 58.100 0.018 0.000 1.070 44 Y CB 0.657 39.130 38.460 0.022 0.000 1.294 44 Y HN 0.133 nan 8.280 nan 0.000 0.475 45 T N -0.186 114.457 114.554 0.148 0.000 2.824 45 T HA 0.949 5.299 4.350 0.000 0.000 0.280 45 T C -0.392 174.419 174.700 0.185 0.000 0.995 45 T CA 0.052 62.186 62.100 0.056 0.000 1.009 45 T CB 1.203 70.103 68.868 0.053 0.000 0.955 45 T HN 1.670 nan 8.240 nan 0.000 0.452 46 A N 1.700 124.581 122.820 0.101 0.000 2.490 46 A HA 0.686 5.006 4.320 0.000 0.000 0.292 46 A C -1.699 175.939 177.584 0.089 0.000 1.047 46 A CA -0.889 51.258 52.037 0.184 0.000 0.632 46 A CB 0.873 20.095 19.000 0.369 0.000 1.323 46 A HN 1.030 nan 8.150 nan 0.000 0.448 47 V N 0.665 120.657 119.914 0.130 0.000 2.760 47 V HA 0.485 4.605 4.120 0.000 0.000 0.309 47 V C -0.369 175.796 176.094 0.119 0.000 1.077 47 V CA -0.411 61.934 62.300 0.075 0.000 0.910 47 V CB 1.853 33.686 31.823 0.016 0.000 1.008 47 V HN 0.853 nan 8.190 nan 0.000 0.424 48 Q N 3.857 123.713 119.800 0.092 0.000 2.349 48 Q HA 0.452 4.792 4.340 0.000 0.000 0.254 48 Q C -1.416 174.649 176.000 0.109 0.000 0.980 48 Q CA -0.587 55.279 55.803 0.104 0.000 0.924 48 Q CB 1.035 29.832 28.738 0.098 0.000 1.209 48 Q HN 0.435 nan 8.270 nan 0.000 0.445 49 L N 3.103 124.405 121.223 0.133 0.000 2.282 49 L HA 0.490 4.830 4.340 0.000 0.000 0.288 49 L C 0.870 177.843 176.870 0.172 0.000 1.033 49 L CA 0.035 54.964 54.840 0.147 0.000 0.807 49 L CB 0.756 42.919 42.059 0.173 0.000 1.209 49 L HN 0.642 nan 8.230 nan 0.000 0.423 50 G N 1.472 110.377 108.800 0.175 0.000 2.563 50 G HA2 0.395 4.356 3.960 0.000 0.000 0.283 50 G HA3 0.395 4.356 3.960 0.000 0.000 0.283 50 G C -0.525 174.532 174.900 0.262 0.000 1.309 50 G CA 0.080 45.317 45.100 0.228 0.000 1.022 50 G HN 0.490 nan 8.290 nan 0.000 0.501 51 F N -1.612 118.399 119.950 0.102 0.000 1.996 51 F HA 0.460 4.987 4.527 0.000 0.000 0.215 51 F C -0.103 175.729 175.800 0.053 0.000 1.284 51 F CA -0.538 57.504 58.000 0.070 0.000 1.226 51 F CB -0.263 38.773 39.000 0.060 0.000 1.998 51 F HN 0.253 nan 8.300 nan 0.000 0.114 52 L N 3.416 124.939 121.223 0.500 0.000 2.467 52 L HA 0.261 4.601 4.340 0.000 0.000 0.270 52 L C -2.237 174.702 176.870 0.115 0.000 1.205 52 L CA -1.479 53.523 54.840 0.270 0.000 0.828 52 L CB -0.786 41.446 42.059 0.288 0.000 1.101 52 L HN 0.130 nan 8.230 nan 0.000 0.479 53 P HA 0.019 nan 4.420 nan 0.000 0.271 53 P C -0.956 176.340 177.300 -0.008 0.000 1.233 53 P CA -0.247 62.850 63.100 -0.004 0.000 0.789 53 P CB 0.719 32.412 31.700 -0.011 0.000 0.951 54 Q N 0.725 120.492 119.800 -0.054 0.000 2.340 54 Q HA 0.247 4.587 4.340 0.000 0.000 0.276 54 Q C -0.795 175.168 176.000 -0.061 0.000 1.048 54 Q CA -0.731 55.041 55.803 -0.052 0.000 0.832 54 Q CB 1.738 30.428 28.738 -0.080 0.000 1.373 54 Q HN 0.344 nan 8.270 nan 0.000 0.409 55 N N 3.501 122.180 118.700 -0.035 0.000 2.429 55 N HA 0.054 4.794 4.740 0.000 0.000 0.271 55 N C -1.864 173.622 175.510 -0.041 0.000 1.272 55 N CA -0.835 52.196 53.050 -0.031 0.000 0.921 55 N CB 0.443 38.921 38.487 -0.015 0.000 1.128 55 N HN 0.180 nan 8.380 nan 0.000 0.481 56 P HA -0.202 nan 4.420 nan 0.000 0.220 56 P C 1.082 178.367 177.300 -0.024 0.000 1.144 56 P CA 1.477 64.544 63.100 -0.054 0.000 0.800 56 P CB 0.329 32.000 31.700 -0.048 0.000 0.772 57 K N -0.641 119.750 120.400 -0.015 0.000 2.103 57 K HA -0.077 4.243 4.320 0.000 0.000 0.204 57 K C 2.145 178.748 176.600 0.005 0.000 1.052 57 K CA 1.139 57.424 56.287 -0.003 0.000 0.945 57 K CB -0.697 31.802 32.500 -0.002 0.000 0.722 57 K HN -0.182 nan 8.250 nan 0.000 0.443 58 R N 0.858 121.360 120.500 0.003 0.000 2.189 58 R HA 0.071 4.411 4.340 0.000 0.000 0.223 58 R C 0.461 176.776 176.300 0.026 0.000 1.092 58 R CA 0.836 56.944 56.100 0.012 0.000 0.989 58 R CB -0.040 30.266 30.300 0.010 0.000 0.876 58 R HN 0.185 nan 8.270 nan 0.000 0.457 59 V N 1.669 121.598 119.914 0.025 0.000 3.140 59 V HA 0.100 4.220 4.120 0.000 0.000 0.379 59 V C 1.147 177.282 176.094 0.068 0.000 1.296 59 V CA -0.107 62.230 62.300 0.061 0.000 1.351 59 V CB -0.050 31.807 31.823 0.057 0.000 1.311 59 V HN 0.300 nan 8.190 nan 0.000 0.508 60 N N 1.627 120.355 118.700 0.047 0.000 2.519 60 N HA -0.072 4.668 4.740 0.000 0.000 0.186 60 N C 1.118 176.661 175.510 0.055 0.000 1.062 60 N CA 0.404 53.481 53.050 0.044 0.000 0.910 60 N CB 0.122 38.627 38.487 0.030 0.000 0.958 60 N HN 0.560 nan 8.380 nan 0.000 0.445 61 R N 0.400 120.938 120.500 0.065 0.000 2.924 61 R HA -0.042 4.298 4.340 0.000 0.000 0.272 61 R C -1.329 175.015 176.300 0.074 0.000 1.012 61 R CA -0.878 55.259 56.100 0.062 0.000 1.171 61 R CB -0.189 30.148 30.300 0.061 0.000 1.086 61 R HN 0.040 nan 8.270 nan 0.000 0.489 62 P HA -0.140 nan 4.420 nan 0.000 0.222 62 P C 0.718 178.067 177.300 0.081 0.000 1.142 62 P CA 1.163 64.299 63.100 0.059 0.000 0.788 62 P CB 0.047 31.770 31.700 0.038 0.000 0.767 63 L N -0.970 120.304 121.223 0.085 0.000 2.187 63 L HA -0.218 4.122 4.340 0.000 0.000 0.213 63 L C 2.426 179.453 176.870 0.261 0.000 1.100 63 L CA 1.289 56.179 54.840 0.084 0.000 0.765 63 L CB -0.759 41.370 42.059 0.115 0.000 0.904 63 L HN -0.051 nan 8.230 nan 0.000 0.437 64 K N 0.841 121.406 120.400 0.275 0.000 2.074 64 K HA -0.149 4.171 4.320 0.000 0.000 0.209 64 K C 1.962 178.700 176.600 0.229 0.000 1.048 64 K CA 1.622 58.079 56.287 0.284 0.000 0.926 64 K CB -0.689 31.901 32.500 0.150 0.000 0.713 64 K HN 0.269 nan 8.250 nan 0.000 0.444 65 G N -0.737 108.153 108.800 0.149 0.000 2.394 65 G HA2 -0.258 3.702 3.960 0.000 0.000 0.215 65 G HA3 -0.258 3.702 3.960 0.000 0.000 0.215 65 G C 1.548 176.498 174.900 0.083 0.000 1.165 65 G CA 0.773 45.932 45.100 0.098 0.000 0.784 65 G HN 0.424 nan 8.290 nan 0.000 0.535 66 H N -0.072 118.982 119.070 -0.026 0.000 2.353 66 H HA -0.030 4.526 4.556 0.000 0.000 0.300 66 H C 2.294 177.548 175.328 -0.125 0.000 1.090 66 H CA 1.319 57.295 56.048 -0.120 0.000 1.327 66 H CB -0.169 29.451 29.762 -0.237 0.000 1.383 66 H HN 0.419 nan 8.280 nan 0.000 0.508 67 F N 0.423 120.463 119.950 0.150 0.000 2.146 67 F HA -0.133 4.394 4.527 0.000 0.000 0.298 67 F C 2.938 178.754 175.800 0.028 0.000 1.096 67 F CA 0.905 58.958 58.000 0.088 0.000 1.275 67 F CB -0.218 38.826 39.000 0.074 0.000 1.008 67 F HN 0.196 nan 8.300 nan 0.000 0.480 68 A N -0.500 122.440 122.820 0.201 0.000 1.969 68 A HA -0.161 4.159 4.320 0.000 0.000 0.218 68 A C 2.187 179.792 177.584 0.035 0.000 1.169 68 A CA 1.078 53.175 52.037 0.100 0.000 0.635 68 A CB -0.516 18.531 19.000 0.078 0.000 0.810 68 A HN 0.122 nan 8.150 nan 0.000 0.445 69 K N -0.186 120.206 120.400 -0.012 0.000 2.281 69 K HA -0.063 4.257 4.320 0.000 0.000 0.203 69 K C 1.348 177.906 176.600 -0.071 0.000 1.046 69 K CA 1.246 57.488 56.287 -0.075 0.000 0.938 69 K CB -0.183 32.211 32.500 -0.177 0.000 0.737 69 K HN 0.452 nan 8.250 nan 0.000 0.458 70 A N -0.858 121.941 122.820 -0.035 0.000 2.508 70 A HA 0.313 4.633 4.320 0.000 0.000 0.250 70 A C 0.685 178.285 177.584 0.027 0.000 1.208 70 A CA 0.591 52.620 52.037 -0.014 0.000 0.960 70 A CB 0.492 19.484 19.000 -0.015 0.000 1.099 70 A HN 0.220 nan 8.150 nan 0.000 0.542 71 G N 0.088 108.917 108.800 0.049 0.000 2.374 71 G HA2 -0.034 3.926 3.960 0.000 0.000 0.289 71 G HA3 -0.034 3.926 3.960 0.000 0.000 0.289 71 G C -0.288 174.650 174.900 0.064 0.000 1.004 71 G CA 0.467 45.598 45.100 0.052 0.000 1.292 71 G HN 1.077 nan 8.290 nan 0.000 0.502 72 V N 0.423 120.404 119.914 0.112 0.000 2.841 72 V HA 0.546 4.666 4.120 0.000 0.000 0.310 72 V C 0.393 176.512 176.094 0.042 0.000 1.090 72 V CA -0.922 61.440 62.300 0.103 0.000 0.930 72 V CB 2.027 33.954 31.823 0.172 0.000 1.014 72 V HN 0.755 nan 8.190 nan 0.000 0.425 73 E N 6.360 126.544 120.200 -0.026 0.000 2.608 73 E HA 0.027 4.377 4.350 0.000 0.000 0.259 73 E C -2.258 174.165 176.600 -0.295 0.000 0.951 73 E CA -0.662 55.665 56.400 -0.122 0.000 0.945 73 E CB 0.563 30.214 29.700 -0.082 0.000 0.916 73 E HN 0.422 nan 8.360 nan 0.000 0.477 74 P HA -0.071 nan 4.420 nan 0.000 0.261 74 P C -0.283 176.667 177.300 -0.583 0.000 1.203 74 P CA 0.053 62.411 63.100 -1.237 0.000 0.767 74 P CB 0.240 31.447 31.700 -0.821 0.000 0.785 75 V N 2.272 122.004 119.914 -0.304 0.000 3.170 75 V HA 0.351 4.471 4.120 0.000 0.000 0.309 75 V C 1.746 177.945 176.094 0.174 0.000 1.071 75 V CA -0.418 61.946 62.300 0.107 0.000 1.063 75 V CB 1.173 33.176 31.823 0.300 0.000 1.123 75 V HN 0.442 nan 8.190 nan 0.000 0.464 76 R N 0.792 121.397 120.500 0.174 0.000 2.112 76 R HA 0.426 4.766 4.340 0.000 0.000 0.216 76 R C 0.243 176.633 176.300 0.150 0.000 1.080 76 R CA 0.671 56.857 56.100 0.143 0.000 0.996 76 R CB 0.111 30.476 30.300 0.109 0.000 0.902 76 R HN 0.817 nan 8.270 nan 0.000 0.449 77 I N 1.220 121.895 120.570 0.175 0.000 2.969 77 I HA 0.355 4.525 4.170 0.000 0.000 0.307 77 I C -1.300 174.912 176.117 0.158 0.000 1.149 77 I CA -1.461 59.910 61.300 0.120 0.000 1.008 77 I CB 2.563 40.584 38.000 0.035 0.000 1.232 77 I HN 0.010 nan 8.210 nan 0.000 0.435 78 L N 1.140 122.421 121.223 0.097 0.000 2.641 78 L HA 0.763 5.103 4.340 0.000 0.000 0.261 78 L C -1.410 175.498 176.870 0.062 0.000 0.926 78 L CA -0.701 54.200 54.840 0.101 0.000 0.917 78 L CB 1.992 44.098 42.059 0.078 0.000 1.361 78 L HN 0.557 nan 8.230 nan 0.000 0.417 79 R N 1.157 121.707 120.500 0.084 0.000 2.867 79 R HA 0.615 4.955 4.340 0.000 0.000 0.268 79 R C -0.904 175.455 176.300 0.097 0.000 1.014 79 R CA -0.648 55.493 56.100 0.069 0.000 0.946 79 R CB 2.022 32.354 30.300 0.054 0.000 1.208 79 R HN 0.717 nan 8.270 nan 0.000 0.477 80 E N 1.371 121.628 120.200 0.094 0.000 2.314 80 E HA 0.399 4.749 4.350 0.000 0.000 0.262 80 E C -0.301 176.381 176.600 0.137 0.000 1.093 80 E CA -0.515 55.963 56.400 0.131 0.000 0.908 80 E CB 1.025 30.814 29.700 0.148 0.000 1.091 80 E HN 0.208 nan 8.360 nan 0.000 0.425 81 I N 2.375 123.059 120.570 0.190 0.000 2.476 81 I HA 0.241 4.411 4.170 0.000 0.000 0.281 81 I C -0.042 176.213 176.117 0.231 0.000 1.040 81 I CA -0.771 60.647 61.300 0.196 0.000 1.094 81 I CB 1.108 39.266 38.000 0.263 0.000 1.219 81 I HN 0.413 nan 8.210 nan 0.000 0.450 82 R N 5.041 125.636 120.500 0.157 0.000 2.756 82 R HA 0.021 4.361 4.340 0.000 0.000 0.264 82 R C -0.211 176.209 176.300 0.200 0.000 1.026 82 R CA 0.648 56.846 56.100 0.164 0.000 1.121 82 R CB 0.074 30.422 30.300 0.079 0.000 0.999 82 R HN 0.570 nan 8.270 nan 0.000 0.449 83 D N 2.244 122.765 120.400 0.201 0.000 2.886 83 D HA -0.291 4.349 4.640 0.000 0.000 0.221 83 D C -1.046 175.413 176.300 0.266 0.000 1.227 83 D CA 1.662 55.771 54.000 0.182 0.000 0.746 83 D CB -0.988 39.891 40.800 0.132 0.000 0.935 83 D HN 0.481 nan 8.370 nan 0.000 0.399 84 F N 1.231 121.212 119.950 0.052 0.000 3.596 84 F HA 0.115 4.642 4.527 0.000 0.000 0.407 84 F C -1.354 174.461 175.800 0.025 0.000 1.168 84 F CA -0.861 57.160 58.000 0.036 0.000 1.405 84 F CB 0.664 39.688 39.000 0.040 0.000 2.272 84 F HN -0.098 nan 8.300 nan 0.000 0.758 85 N N 6.767 125.272 118.700 -0.325 0.000 2.501 85 N HA 0.419 5.159 4.740 0.000 0.000 0.245 85 N C -2.249 172.986 175.510 -0.458 0.000 0.974 85 N CA -1.346 51.462 53.050 -0.404 0.000 0.941 85 N CB 1.660 40.038 38.487 -0.182 0.000 1.122 85 N HN 0.373 nan 8.380 nan 0.000 0.507 86 P HA 0.229 nan 4.420 nan 0.000 0.239 86 P C -0.741 176.445 177.300 -0.190 0.000 1.215 86 P CA 0.414 63.268 63.100 -0.410 0.000 0.654 86 P CB 0.330 31.769 31.700 -0.435 0.000 1.146 87 E N -3.674 116.442 120.200 -0.140 0.000 2.427 87 E HA 0.441 4.791 4.350 0.000 0.000 0.279 87 E C -0.002 176.559 176.600 -0.065 0.000 1.120 87 E CA -0.663 55.687 56.400 -0.082 0.000 0.869 87 E CB -0.041 29.628 29.700 -0.053 0.000 1.393 87 E HN 0.499 nan 8.360 nan 0.000 0.443 88 G N 1.070 109.842 108.800 -0.047 0.000 2.594 88 G HA2 -0.313 3.648 3.960 0.000 0.000 0.297 88 G HA3 -0.313 3.648 3.960 0.000 0.000 0.297 88 G C -0.031 174.846 174.900 -0.038 0.000 1.273 88 G CA 0.948 46.026 45.100 -0.036 0.000 0.974 88 G HN 0.697 nan 8.290 nan 0.000 0.552 89 D N -0.190 120.193 120.400 -0.028 0.000 2.510 89 D HA 0.286 4.926 4.640 0.000 0.000 0.234 89 D C 0.865 177.158 176.300 -0.012 0.000 1.178 89 D CA 1.292 55.279 54.000 -0.021 0.000 0.816 89 D CB 0.790 41.583 40.800 -0.013 0.000 1.143 89 D HN 0.952 nan 8.370 nan 0.000 0.526 90 T N -0.998 113.548 114.554 -0.013 0.000 2.952 90 T HA 0.580 4.930 4.350 0.000 0.000 0.305 90 T C -0.119 174.580 174.700 -0.002 0.000 1.064 90 T CA -0.900 61.197 62.100 -0.007 0.000 1.008 90 T CB 2.244 71.103 68.868 -0.015 0.000 1.078 90 T HN -0.114 nan 8.240 nan 0.000 0.459 91 V N 0.483 120.407 119.914 0.016 0.000 2.837 91 V HA 0.974 5.094 4.120 0.000 0.000 0.310 91 V C -0.159 175.928 176.094 -0.011 0.000 1.059 91 V CA -0.531 61.783 62.300 0.024 0.000 1.004 91 V CB 1.076 32.956 31.823 0.095 0.000 1.045 91 V HN 1.242 nan 8.190 nan 0.000 0.465 92 T N 0.262 114.795 114.554 -0.034 0.000 2.812 92 T HA 0.434 4.784 4.350 0.000 0.000 0.294 92 T C 0.908 175.577 174.700 -0.051 0.000 1.159 92 T CA 0.004 62.082 62.100 -0.037 0.000 1.008 92 T CB 1.305 70.156 68.868 -0.029 0.000 1.289 92 T HN 1.339 nan 8.240 nan 0.000 0.514 93 V N -0.594 119.318 119.914 -0.003 0.000 2.828 93 V HA -0.121 3.999 4.120 0.000 0.000 0.260 93 V C 1.888 177.987 176.094 0.007 0.000 1.101 93 V CA 1.435 63.762 62.300 0.045 0.000 1.123 93 V CB -1.025 30.845 31.823 0.079 0.000 0.704 93 V HN 0.750 nan 8.190 nan 0.000 0.493 94 E N 1.091 121.276 120.200 -0.026 0.000 2.267 94 E HA -0.139 4.211 4.350 0.000 0.000 0.197 94 E C 2.096 178.652 176.600 -0.074 0.000 0.998 94 E CA 1.674 58.058 56.400 -0.027 0.000 0.830 94 E CB -0.442 29.244 29.700 -0.024 0.000 0.751 94 E HN 0.727 nan 8.360 nan 0.000 0.491 95 I N -0.272 120.181 120.570 -0.196 0.000 2.493 95 I HA -0.156 4.014 4.170 0.000 0.000 0.254 95 I C 0.710 176.602 176.117 -0.374 0.000 1.160 95 I CA 0.715 61.799 61.300 -0.360 0.000 1.445 95 I CB -0.148 37.464 38.000 -0.647 0.000 1.086 95 I HN -0.105 nan 8.210 nan 0.000 0.433 96 F N 1.735 121.688 119.950 0.005 0.000 2.411 96 F HA 0.347 4.874 4.527 0.000 0.000 0.352 96 F C 0.540 176.342 175.800 0.003 0.000 1.123 96 F CA -0.828 57.171 58.000 -0.001 0.000 1.044 96 F CB 1.056 40.052 39.000 -0.006 0.000 1.135 96 F HN -0.179 nan 8.300 nan 0.000 0.461 97 K N 5.440 125.960 120.400 0.200 0.000 2.172 97 K HA 0.406 4.726 4.320 0.000 0.000 0.276 97 K C -2.663 173.991 176.600 0.091 0.000 1.013 97 K CA -1.894 54.460 56.287 0.112 0.000 0.913 97 K CB 1.194 33.740 32.500 0.077 0.000 1.055 97 K HN 0.175 nan 8.250 nan 0.000 0.461 98 P HA -0.015 nan 4.420 nan 0.000 0.262 98 P C 0.273 177.588 177.300 0.025 0.000 1.182 98 P CA 0.844 63.965 63.100 0.035 0.000 0.761 98 P CB 0.673 32.391 31.700 0.030 0.000 0.795 99 G N 2.199 111.004 108.800 0.009 0.000 2.339 99 G HA2 -0.189 3.771 3.960 0.000 0.000 0.209 99 G HA3 -0.189 3.771 3.960 0.000 0.000 0.209 99 G C 0.041 174.940 174.900 -0.001 0.000 1.015 99 G CA -0.468 44.634 45.100 0.004 0.000 0.635 99 G HN 0.537 nan 8.290 nan 0.000 0.499 100 E N 1.466 121.672 120.200 0.010 0.000 2.414 100 E HA 0.361 4.711 4.350 0.000 0.000 0.263 100 E C 0.414 176.982 176.600 -0.053 0.000 1.000 100 E CA 0.054 56.457 56.400 0.006 0.000 0.914 100 E CB 0.523 30.263 29.700 0.066 0.000 0.948 100 E HN 0.327 nan 8.360 nan 0.000 0.444 101 R N 1.577 122.046 120.500 -0.053 0.000 2.368 101 R HA 0.333 4.673 4.340 0.000 0.000 0.302 101 R C -0.311 175.915 176.300 -0.122 0.000 1.002 101 R CA -0.550 55.499 56.100 -0.085 0.000 0.929 101 R CB 1.152 31.420 30.300 -0.053 0.000 1.073 101 R HN 0.326 nan 8.270 nan 0.000 0.464 102 V N -1.250 118.556 119.914 -0.180 0.000 2.960 102 V HA 0.515 4.635 4.120 0.000 0.000 0.315 102 V C -0.812 175.196 176.094 -0.144 0.000 1.087 102 V CA -1.177 60.989 62.300 -0.223 0.000 0.982 102 V CB 2.440 33.991 31.823 -0.453 0.000 1.039 102 V HN 0.522 nan 8.190 nan 0.000 0.437 103 D N 1.675 122.009 120.400 -0.111 0.000 2.233 103 D HA 0.606 5.246 4.640 0.000 0.000 0.240 103 D C -0.628 175.628 176.300 -0.073 0.000 1.074 103 D CA -0.055 53.901 54.000 -0.074 0.000 0.838 103 D CB 1.976 42.750 40.800 -0.045 0.000 1.124 103 D HN 0.513 nan 8.370 nan 0.000 0.475 104 V N 2.781 122.656 119.914 -0.065 0.000 2.357 104 V HA 0.303 4.423 4.120 0.000 0.000 0.284 104 V C 0.443 176.514 176.094 -0.038 0.000 1.018 104 V CA -0.521 61.747 62.300 -0.053 0.000 0.841 104 V CB 1.648 33.435 31.823 -0.060 0.000 0.991 104 V HN 0.498 nan 8.190 nan 0.000 0.437 105 T N 3.453 117.990 114.554 -0.029 0.000 2.922 105 T HA 0.792 5.142 4.350 0.000 0.000 0.285 105 T C 0.399 175.080 174.700 -0.033 0.000 1.005 105 T CA -0.064 62.020 62.100 -0.027 0.000 1.061 105 T CB 1.707 70.564 68.868 -0.019 0.000 1.007 105 T HN 1.071 nan 8.240 nan 0.000 0.502 106 G N 0.171 108.948 108.800 -0.038 0.000 2.506 106 G HA2 0.507 4.467 3.960 0.000 0.000 0.292 106 G HA3 0.507 4.467 3.960 0.000 0.000 0.292 106 G C -1.331 173.538 174.900 -0.050 0.000 1.425 106 G CA -0.741 44.331 45.100 -0.046 0.000 0.788 106 G HN 0.591 nan 8.290 nan 0.000 0.490 107 T N 1.678 116.198 114.554 -0.057 0.000 2.770 107 T HA 0.546 4.896 4.350 0.000 0.000 0.297 107 T C 0.886 175.538 174.700 -0.079 0.000 0.997 107 T CA -0.029 62.033 62.100 -0.063 0.000 0.949 107 T CB 0.707 69.541 68.868 -0.056 0.000 0.941 107 T HN 1.036 nan 8.240 nan 0.000 0.457 108 S N 3.770 119.411 115.700 -0.099 0.000 2.572 108 S HA 0.171 4.641 4.470 0.000 0.000 0.267 108 S C 0.232 174.745 174.600 -0.146 0.000 1.361 108 S CA -0.616 57.506 58.200 -0.129 0.000 1.009 108 S CB 0.316 63.413 63.200 -0.172 0.000 0.888 108 S HN 0.566 nan 8.310 nan 0.000 0.553 109 K N 0.678 120.986 120.400 -0.153 0.000 2.382 109 K HA 0.269 4.589 4.320 0.000 0.000 0.275 109 K C 0.672 177.151 176.600 -0.202 0.000 1.009 109 K CA 0.309 56.509 56.287 -0.145 0.000 0.970 109 K CB 0.218 32.647 32.500 -0.119 0.000 0.934 109 K HN 0.781 nan 8.250 nan 0.000 0.479 110 G N 2.342 111.053 108.800 -0.149 0.000 2.365 110 G HA2 0.062 4.022 3.960 0.000 0.000 0.293 110 G HA3 0.062 4.022 3.960 0.000 0.000 0.293 110 G C 0.328 175.141 174.900 -0.145 0.000 1.128 110 G CA -0.503 44.505 45.100 -0.154 0.000 0.971 110 G HN 0.631 nan 8.290 nan 0.000 0.422 111 R N 2.511 122.874 120.500 -0.227 0.000 2.362 111 R HA 0.262 4.602 4.340 0.000 0.000 0.227 111 R C 1.670 177.937 176.300 -0.056 0.000 0.905 111 R CA 0.171 56.189 56.100 -0.137 0.000 1.067 111 R CB 0.362 30.566 30.300 -0.160 0.000 1.078 111 R HN 0.792 nan 8.270 nan 0.000 0.516 112 G N 2.280 111.042 108.800 -0.063 0.000 2.574 112 G HA2 -0.372 3.588 3.960 0.000 0.000 0.282 112 G HA3 -0.372 3.588 3.960 0.000 0.000 0.282 112 G C -0.324 174.649 174.900 0.121 0.000 1.257 112 G CA -0.001 45.169 45.100 0.117 0.000 0.956 112 G HN 0.352 nan 8.290 nan 0.000 0.560 113 F N 2.879 122.872 119.950 0.072 0.000 2.552 113 F HA 0.492 5.019 4.527 0.000 0.000 0.342 113 F C 1.075 176.878 175.800 0.006 0.000 1.257 113 F CA 0.548 58.578 58.000 0.049 0.000 1.058 113 F CB -0.397 38.627 39.000 0.040 0.000 1.288 113 F HN 0.769 nan 8.300 nan 0.000 0.627 114 A N 4.561 127.349 122.820 -0.054 0.000 2.306 114 A HA 0.641 4.961 4.320 0.000 0.000 0.314 114 A C 0.554 178.051 177.584 -0.145 0.000 1.164 114 A CA -0.151 51.864 52.037 -0.037 0.000 0.822 114 A CB 0.380 19.381 19.000 0.002 0.000 1.130 114 A HN 0.817 nan 8.150 nan 0.000 0.496 115 G N -0.290 108.467 108.800 -0.072 0.000 2.732 115 G HA2 0.302 4.262 3.960 0.000 0.000 0.244 115 G HA3 0.302 4.262 3.960 0.000 0.000 0.244 115 G C 1.014 175.779 174.900 -0.226 0.000 1.226 115 G CA 0.273 45.311 45.100 -0.104 0.000 0.860 115 G HN 1.304 nan 8.290 nan 0.000 0.583 116 V N 1.529 121.305 119.914 -0.230 0.000 2.427 116 V HA -0.120 4.000 4.120 0.000 0.000 0.248 116 V C 2.584 178.509 176.094 -0.282 0.000 1.051 116 V CA 2.523 64.616 62.300 -0.346 0.000 1.048 116 V CB -0.466 31.057 31.823 -0.500 0.000 0.666 116 V HN 0.779 nan 8.190 nan 0.000 0.456 117 M N -0.762 118.767 119.600 -0.119 0.000 2.117 117 M HA -0.126 4.354 4.480 0.000 0.000 0.262 117 M C 2.277 178.541 176.300 -0.060 0.000 1.065 117 M CA 1.859 57.166 55.300 0.011 0.000 1.114 117 M CB -0.282 32.341 32.600 0.039 0.000 1.361 117 M HN 0.142 nan 8.290 nan 0.000 0.408 118 K N 0.067 120.390 120.400 -0.130 0.000 2.026 118 K HA -0.157 4.163 4.320 0.000 0.000 0.208 118 K C 2.130 178.517 176.600 -0.355 0.000 1.048 118 K CA 1.449 57.641 56.287 -0.159 0.000 0.929 118 K CB -0.354 32.074 32.500 -0.121 0.000 0.713 118 K HN 0.346 nan 8.250 nan 0.000 0.439 119 R N -1.145 118.990 120.500 -0.609 0.000 2.062 119 R HA -0.081 4.259 4.340 0.000 0.000 0.226 119 R C 1.168 176.781 176.300 -1.145 0.000 1.125 119 R CA 1.251 56.584 56.100 -1.278 0.000 0.966 119 R CB -0.018 29.440 30.300 -1.404 0.000 0.861 119 R HN 0.195 nan 8.270 nan 0.000 0.433 120 W N 0.734 121.829 121.300 -0.341 0.000 3.102 120 W HA 0.292 4.952 4.660 0.000 0.000 0.401 120 W C 0.051 176.621 176.519 0.085 0.000 1.070 120 W CA -0.840 56.436 57.345 -0.114 0.000 1.921 120 W CB 0.211 29.631 29.460 -0.067 0.000 1.118 120 W HN 0.130 nan 8.180 nan 0.000 0.647 121 N N 0.864 119.654 118.700 0.148 0.000 2.707 121 N HA -0.235 4.505 4.740 0.000 0.000 0.253 121 N C -0.162 175.526 175.510 0.296 0.000 0.998 121 N CA 0.590 53.738 53.050 0.163 0.000 0.751 121 N CB -1.400 37.152 38.487 0.107 0.000 0.920 121 N HN -0.032 nan 8.380 nan 0.000 0.539 122 F N -0.280 119.710 119.950 0.067 0.000 2.444 122 F HA 0.264 4.791 4.527 0.000 0.000 0.297 122 F C 1.908 177.730 175.800 0.037 0.000 1.295 122 F CA 0.356 58.391 58.000 0.060 0.000 1.286 122 F CB -0.107 38.935 39.000 0.069 0.000 1.298 122 F HN 0.166 nan 8.300 nan 0.000 0.531 123 A N 0.038 122.942 122.820 0.140 0.000 2.035 123 A HA 0.460 4.780 4.320 0.000 0.000 0.208 123 A C 1.458 179.109 177.584 0.113 0.000 1.206 123 A CA 0.918 53.001 52.037 0.076 0.000 0.773 123 A CB -0.984 18.014 19.000 -0.003 0.000 0.878 123 A HN 1.307 nan 8.150 nan 0.000 0.469 124 G N -1.186 107.718 108.800 0.172 0.000 2.536 124 G HA2 0.216 4.176 3.960 0.000 0.000 0.280 124 G HA3 0.216 4.176 3.960 0.000 0.000 0.280 124 G C 0.599 175.578 174.900 0.131 0.000 1.152 124 G CA 0.056 45.256 45.100 0.166 0.000 0.970 124 G HN 1.827 nan 8.290 nan 0.000 0.549 125 G N -0.791 108.086 108.800 0.127 0.000 2.766 125 G HA2 0.769 4.729 3.960 0.000 0.000 0.288 125 G HA3 0.769 4.729 3.960 0.000 0.000 0.288 125 G C -3.235 171.742 174.900 0.128 0.000 1.408 125 G CA -0.129 45.042 45.100 0.117 0.000 0.852 125 G HN 0.696 nan 8.290 nan 0.000 0.487 126 P HA 0.296 nan 4.420 nan 0.000 0.275 126 P C -0.352 177.045 177.300 0.162 0.000 1.227 126 P CA -0.296 62.883 63.100 0.133 0.000 0.781 126 P CB 1.258 33.050 31.700 0.153 0.000 0.906 127 D N -0.286 120.141 120.400 0.044 0.000 2.347 127 D HA -0.062 4.578 4.640 0.000 0.000 0.213 127 D C 1.464 177.747 176.300 -0.029 0.000 0.985 127 D CA 1.015 54.948 54.000 -0.111 0.000 0.879 127 D CB 0.223 40.929 40.800 -0.155 0.000 0.919 127 D HN 0.393 nan 8.370 nan 0.000 0.526 128 S N -0.910 114.783 115.700 -0.012 0.000 3.036 128 S HA -0.007 4.463 4.470 0.000 0.000 0.194 128 S C 1.732 176.283 174.600 -0.081 0.000 0.797 128 S CA -0.173 57.952 58.200 -0.125 0.000 0.822 128 S CB -0.293 62.660 63.200 -0.412 0.000 0.810 128 S HN 0.135 nan 8.310 nan 0.000 0.629 129 H N 2.198 121.319 119.070 0.086 0.000 2.421 129 H HA 0.182 4.738 4.556 0.000 0.000 0.298 129 H C 1.525 176.900 175.328 0.077 0.000 1.087 129 H CA 1.014 57.103 56.048 0.069 0.000 1.330 129 H CB -0.833 28.956 29.762 0.046 0.000 1.388 129 H HN 0.588 nan 8.280 nan 0.000 0.526 130 G N 0.138 109.055 108.800 0.194 0.000 2.563 130 G HA2 0.415 4.375 3.960 0.000 0.000 0.283 130 G HA3 0.415 4.375 3.960 0.000 0.000 0.283 130 G C -0.318 174.640 174.900 0.098 0.000 1.309 130 G CA 0.021 45.196 45.100 0.124 0.000 1.022 130 G HN 0.408 nan 8.290 nan 0.000 0.501 131 A N -0.927 121.906 122.820 0.022 0.000 2.477 131 A HA 0.249 4.569 4.320 0.000 0.000 0.246 131 A C 0.677 178.178 177.584 -0.137 0.000 1.078 131 A CA -0.287 51.742 52.037 -0.012 0.000 0.770 131 A CB -0.109 18.863 19.000 -0.047 0.000 1.011 131 A HN 0.813 nan 8.150 nan 0.000 0.494 132 H N 1.916 120.892 119.070 -0.156 0.000 2.933 132 H HA 0.070 4.626 4.556 0.000 0.000 0.306 132 H C 0.239 175.361 175.328 -0.343 0.000 1.142 132 H CA 0.356 56.250 56.048 -0.257 0.000 1.193 132 H CB 0.269 30.107 29.762 0.126 0.000 1.330 132 H HN 0.567 nan 8.280 nan 0.000 0.585 133 K N 0.504 120.681 120.400 -0.372 0.000 2.474 133 K HA 0.070 4.390 4.320 0.000 0.000 0.202 133 K C 0.890 177.323 176.600 -0.278 0.000 1.248 133 K CA 0.212 56.361 56.287 -0.230 0.000 0.946 133 K CB 0.917 33.325 32.500 -0.154 0.000 1.102 133 K HN 0.214 nan 8.250 nan 0.000 0.541 134 I N -1.222 119.151 120.570 -0.329 0.000 3.736 134 I HA 0.271 4.441 4.170 0.000 0.000 0.338 134 I C 0.950 177.075 176.117 0.013 0.000 1.558 134 I CA -0.249 60.964 61.300 -0.146 0.000 1.147 134 I CB -0.439 37.481 38.000 -0.133 0.000 1.275 134 I HN -0.095 nan 8.210 nan 0.000 0.454 135 H N 2.165 121.269 119.070 0.057 0.000 2.422 135 H HA 0.116 4.672 4.556 0.000 0.000 0.298 135 H C 0.879 176.241 175.328 0.056 0.000 1.098 135 H CA 1.296 57.345 56.048 0.001 0.000 1.315 135 H CB 0.145 29.843 29.762 -0.107 0.000 1.382 135 H HN 0.473 nan 8.280 nan 0.000 0.523 136 R N 0.324 120.952 120.500 0.215 0.000 2.690 136 R HA 0.158 4.498 4.340 0.000 0.000 0.419 136 R C -0.310 176.012 176.300 0.035 0.000 1.090 136 R CA -0.141 56.023 56.100 0.107 0.000 1.064 136 R CB 0.871 31.197 30.300 0.043 0.000 1.391 136 R HN 0.271 nan 8.270 nan 0.000 0.586 137 H N 0.798 119.915 119.070 0.078 0.000 2.508 137 H HA 0.183 4.739 4.556 0.000 0.000 0.344 137 H C -1.451 173.959 175.328 0.137 0.000 1.192 137 H CA -1.716 54.380 56.048 0.079 0.000 1.290 137 H CB 2.021 31.811 29.762 0.047 0.000 1.571 137 H HN -0.078 nan 8.280 nan 0.000 0.555 138 P HA 0.028 nan 4.420 nan 0.000 0.236 138 P C 0.920 178.381 177.300 0.269 0.000 1.177 138 P CA 1.082 64.375 63.100 0.321 0.000 0.773 138 P CB 0.829 32.653 31.700 0.208 0.000 0.878 139 G N 0.602 109.527 108.800 0.207 0.000 2.561 139 G HA2 -0.293 3.667 3.960 0.000 0.000 0.289 139 G HA3 -0.293 3.667 3.960 0.000 0.000 0.289 139 G C 0.201 175.161 174.900 0.100 0.000 1.169 139 G CA 0.234 45.409 45.100 0.125 0.000 0.980 139 G HN 0.557 nan 8.290 nan 0.000 0.550 140 S N 0.106 115.851 115.700 0.075 0.000 2.589 140 S HA 0.508 4.978 4.470 0.000 0.000 0.265 140 S C 1.414 176.061 174.600 0.078 0.000 1.342 140 S CA 0.745 58.981 58.200 0.059 0.000 1.005 140 S CB 0.510 63.733 63.200 0.039 0.000 0.909 140 S HN 1.739 nan 8.310 nan 0.000 0.555 141 I N -0.415 120.190 120.570 0.057 0.000 4.620 141 I HA 0.551 4.721 4.170 0.000 0.000 0.347 141 I C 0.315 176.447 176.117 0.025 0.000 1.302 141 I CA -0.165 61.170 61.300 0.059 0.000 1.277 141 I CB 0.054 38.084 38.000 0.050 0.000 1.566 141 I HN 0.709 nan 8.210 nan 0.000 0.547 142 G N 0.900 109.708 108.800 0.013 0.000 2.510 142 G HA2 0.354 4.314 3.960 0.000 0.000 0.277 142 G HA3 0.354 4.314 3.960 0.000 0.000 0.277 142 G C -1.571 173.327 174.900 -0.004 0.000 1.223 142 G CA -0.307 44.774 45.100 -0.032 0.000 0.887 142 G HN 0.275 nan 8.290 nan 0.000 0.485 143 N N -1.392 117.290 118.700 -0.031 0.000 2.677 143 N HA 0.530 5.270 4.740 0.000 0.000 0.256 143 N C 0.546 176.047 175.510 -0.015 0.000 1.441 143 N CA -0.898 52.149 53.050 -0.005 0.000 0.902 143 N CB 0.770 39.264 38.487 0.012 0.000 1.540 143 N HN 0.198 nan 8.380 nan 0.000 0.382 144 R N 0.983 121.475 120.500 -0.013 0.000 3.006 144 R HA 0.355 4.695 4.340 0.000 0.000 0.150 144 R C 0.837 177.124 176.300 -0.021 0.000 1.285 144 R CA -0.344 55.747 56.100 -0.015 0.000 0.813 144 R CB -0.468 29.828 30.300 -0.007 0.000 1.582 144 R HN 0.228 nan 8.270 nan 0.000 0.441 145 K N 1.202 121.593 120.400 -0.015 0.000 2.442 145 K HA -0.055 4.265 4.320 0.000 0.000 0.198 145 K C 0.195 176.785 176.600 -0.017 0.000 1.044 145 K CA 1.119 57.397 56.287 -0.016 0.000 0.948 145 K CB -0.113 32.381 32.500 -0.010 0.000 0.762 145 K HN 0.523 nan 8.250 nan 0.000 0.472 146 T N -2.198 112.347 114.554 -0.014 0.000 2.937 146 T HA 0.244 4.594 4.350 0.000 0.000 0.297 146 T C -2.171 172.523 174.700 -0.009 0.000 0.991 146 T CA -1.703 60.391 62.100 -0.010 0.000 0.990 146 T CB 2.166 71.035 68.868 0.003 0.000 0.991 146 T HN -0.214 nan 8.240 nan 0.000 0.440 147 P HA 0.144 nan 4.420 nan 0.000 0.229 147 P C 1.223 178.488 177.300 -0.058 0.000 1.160 147 P CA 1.027 64.105 63.100 -0.037 0.000 0.777 147 P CB -0.405 31.258 31.700 -0.061 0.000 0.814 148 G N 1.238 109.994 108.800 -0.073 0.000 2.176 148 G HA2 -0.250 3.710 3.960 0.000 0.000 0.252 148 G HA3 -0.250 3.710 3.960 0.000 0.000 0.252 148 G C 0.130 174.980 174.900 -0.083 0.000 1.024 148 G CA 0.444 45.505 45.100 -0.065 0.000 0.755 148 G HN 0.726 nan 8.290 nan 0.000 0.507 149 R N -2.859 117.559 120.500 -0.138 0.000 2.829 149 R HA 0.780 5.120 4.340 0.000 0.000 0.267 149 R C -1.534 174.608 176.300 -0.265 0.000 1.051 149 R CA -0.929 55.081 56.100 -0.151 0.000 0.927 149 R CB 1.084 31.315 30.300 -0.116 0.000 1.292 149 R HN 0.367 nan 8.270 nan 0.000 0.445 150 V N 1.744 121.519 119.914 -0.232 0.000 2.487 150 V HA 0.364 4.484 4.120 0.000 0.000 0.298 150 V C -1.065 174.895 176.094 -0.224 0.000 1.028 150 V CA -0.811 61.318 62.300 -0.284 0.000 0.860 150 V CB 1.278 33.027 31.823 -0.123 0.000 0.991 150 V HN 0.531 nan 8.190 nan 0.000 0.427 151 Y N 3.467 123.760 120.300 -0.012 0.000 2.721 151 Y HA 0.077 4.627 4.550 0.000 0.000 0.329 151 Y C 1.241 177.129 175.900 -0.020 0.000 1.211 151 Y CA -0.093 57.996 58.100 -0.018 0.000 1.512 151 Y CB -0.019 38.425 38.460 -0.027 0.000 1.249 151 Y HN 0.463 nan 8.280 nan 0.000 0.549 152 K N 1.878 122.352 120.400 0.124 0.000 2.485 152 K HA 0.137 4.457 4.320 0.000 0.000 0.277 152 K C 1.171 177.805 176.600 0.058 0.000 0.990 152 K CA 0.839 57.166 56.287 0.067 0.000 0.994 152 K CB 0.078 32.608 32.500 0.049 0.000 0.906 152 K HN 1.061 nan 8.250 nan 0.000 0.488 153 G N 1.627 110.445 108.800 0.031 0.000 2.148 153 G HA2 -0.319 3.641 3.960 0.000 0.000 0.254 153 G HA3 -0.319 3.641 3.960 0.000 0.000 0.254 153 G C 0.090 174.962 174.900 -0.047 0.000 0.981 153 G CA 0.526 45.625 45.100 -0.002 0.000 0.670 153 G HN 0.553 nan 8.290 nan 0.000 0.528 154 K N 1.305 121.703 120.400 -0.004 0.000 2.484 154 K HA 0.292 4.612 4.320 0.000 0.000 0.280 154 K C 0.819 177.342 176.600 -0.127 0.000 1.013 154 K CA 0.196 56.467 56.287 -0.026 0.000 1.029 154 K CB 0.246 32.774 32.500 0.046 0.000 0.902 154 K HN 0.308 nan 8.250 nan 0.000 0.481 155 K N 5.167 125.382 120.400 -0.308 0.000 2.412 155 K HA 0.076 4.396 4.320 0.000 0.000 0.284 155 K C -0.185 176.268 176.600 -0.246 0.000 1.046 155 K CA 0.617 56.513 56.287 -0.651 0.000 0.999 155 K CB 0.378 32.086 32.500 -1.319 0.000 0.941 155 K HN 0.537 nan 8.250 nan 0.000 0.474 156 M N 1.228 120.866 119.600 0.064 0.000 2.664 156 M HA 0.385 4.865 4.480 0.000 0.000 0.279 156 M C -0.658 175.680 176.300 0.064 0.000 1.275 156 M CA -1.109 54.210 55.300 0.031 0.000 0.829 156 M CB 1.968 34.580 32.600 0.021 0.000 1.727 156 M HN 0.560 nan 8.290 nan 0.000 0.459 157 A N 0.634 123.399 122.820 -0.091 0.000 2.445 157 A HA 0.772 5.092 4.320 0.000 0.000 0.242 157 A C 0.334 177.665 177.584 -0.422 0.000 1.075 157 A CA 0.654 52.549 52.037 -0.236 0.000 0.777 157 A CB -0.129 18.779 19.000 -0.153 0.000 1.013 157 A HN 1.030 nan 8.150 nan 0.000 0.493 158 G N -0.403 107.974 108.800 -0.705 0.000 2.313 158 G HA2 0.367 4.327 3.960 0.000 0.000 0.296 158 G HA3 0.367 4.327 3.960 0.000 0.000 0.296 158 G C -0.750 173.808 174.900 -0.571 0.000 1.356 158 G CA -0.505 44.040 45.100 -0.924 0.000 0.833 158 G HN 1.178 nan 8.290 nan 0.000 0.552 159 H N -0.352 118.474 119.070 -0.406 0.000 3.094 159 H HA 0.286 4.842 4.556 0.000 0.000 0.320 159 H C -1.049 174.242 175.328 -0.061 0.000 1.000 159 H CA 1.444 57.410 56.048 -0.137 0.000 1.413 159 H CB 0.328 30.065 29.762 -0.042 0.000 1.405 159 H HN 0.734 nan 8.280 nan 0.000 0.586 160 Y N 4.061 123.921 120.300 -0.733 0.000 2.558 160 Y HA 0.392 4.942 4.550 0.000 0.000 0.333 160 Y C -0.338 175.255 175.900 -0.511 0.000 1.125 160 Y CA 0.355 58.115 58.100 -0.566 0.000 1.039 160 Y CB 0.898 39.068 38.460 -0.483 0.000 1.331 160 Y HN 1.078 nan 8.280 nan 0.000 0.456 161 G N 2.244 110.388 108.800 -1.094 0.000 2.782 161 G HA2 0.317 4.277 3.960 0.000 0.000 0.228 161 G HA3 0.317 4.277 3.960 0.000 0.000 0.228 161 G C 0.212 174.823 174.900 -0.482 0.000 1.372 161 G CA 0.458 45.035 45.100 -0.871 0.000 0.862 161 G HN 2.548 nan 8.290 nan 0.000 0.547 162 A N -0.629 122.006 122.820 -0.309 0.000 2.578 162 A HA 0.296 4.616 4.320 0.000 0.000 0.298 162 A C 0.516 178.049 177.584 -0.086 0.000 1.472 162 A CA 3.178 55.125 52.037 -0.149 0.000 0.734 162 A CB -1.796 17.162 19.000 -0.071 0.000 1.091 162 A HN 2.430 nan 8.150 nan 0.000 0.426 163 E N -1.334 118.806 120.200 -0.101 0.000 2.445 163 E HA 0.642 4.992 4.350 0.000 0.000 0.279 163 E C -0.181 176.387 176.600 -0.053 0.000 1.018 163 E CA -1.276 55.091 56.400 -0.056 0.000 0.816 163 E CB 0.739 30.406 29.700 -0.055 0.000 1.356 163 E HN 0.500 nan 8.360 nan 0.000 0.462 164 R N 1.359 121.840 120.500 -0.032 0.000 2.399 164 R HA 0.261 4.601 4.340 0.000 0.000 0.324 164 R C -1.260 175.023 176.300 -0.030 0.000 1.030 164 R CA -0.034 56.048 56.100 -0.029 0.000 0.984 164 R CB 0.266 30.555 30.300 -0.018 0.000 0.961 164 R HN 0.374 nan 8.270 nan 0.000 0.433 165 V N 4.226 124.118 119.914 -0.037 0.000 2.531 165 V HA 0.302 4.422 4.120 0.000 0.000 0.301 165 V C -0.480 175.596 176.094 -0.030 0.000 1.034 165 V CA -0.695 61.585 62.300 -0.033 0.000 0.865 165 V CB 2.367 34.163 31.823 -0.046 0.000 0.995 165 V HN 0.796 nan 8.190 nan 0.000 0.424 166 T N 4.055 118.596 114.554 -0.022 0.000 2.791 166 T HA 0.495 4.845 4.350 0.000 0.000 0.288 166 T C -0.447 174.238 174.700 -0.023 0.000 0.999 166 T CA -0.315 61.771 62.100 -0.024 0.000 0.952 166 T CB 1.663 70.520 68.868 -0.019 0.000 0.938 166 T HN 0.448 nan 8.240 nan 0.000 0.444 167 V N 5.252 125.148 119.914 -0.030 0.000 2.716 167 V HA 0.690 4.810 4.120 0.000 0.000 0.304 167 V C -0.566 175.506 176.094 -0.036 0.000 1.053 167 V CA -0.692 61.590 62.300 -0.030 0.000 0.984 167 V CB 1.325 33.127 31.823 -0.034 0.000 1.021 167 V HN 0.867 nan 8.190 nan 0.000 0.467 168 M N 3.904 123.484 119.600 -0.033 0.000 2.690 168 M HA 0.452 4.932 4.480 0.000 0.000 0.302 168 M C 0.659 176.934 176.300 -0.041 0.000 1.234 168 M CA -0.594 54.684 55.300 -0.036 0.000 0.853 168 M CB 1.705 34.289 32.600 -0.026 0.000 1.748 168 M HN 0.774 nan 8.290 nan 0.000 0.469 169 N N 0.128 118.800 118.700 -0.046 0.000 2.713 169 N HA -0.167 4.573 4.740 0.000 0.000 0.251 169 N C -0.981 174.496 175.510 -0.055 0.000 1.117 169 N CA -0.071 52.951 53.050 -0.046 0.000 0.770 169 N CB -0.844 37.624 38.487 -0.032 0.000 1.137 169 N HN 0.443 nan 8.380 nan 0.000 0.566 170 L N 1.840 123.022 121.223 -0.069 0.000 2.534 170 L HA -0.004 4.336 4.340 0.000 0.000 0.271 170 L C 1.005 177.822 176.870 -0.089 0.000 1.178 170 L CA 0.426 55.221 54.840 -0.074 0.000 0.907 170 L CB 0.109 42.118 42.059 -0.083 0.000 1.164 170 L HN 0.225 nan 8.230 nan 0.000 0.482 171 E N 3.319 123.477 120.200 -0.069 0.000 2.290 171 E HA 0.243 4.593 4.350 0.000 0.000 0.277 171 E C -0.761 175.792 176.600 -0.078 0.000 1.035 171 E CA -0.847 55.513 56.400 -0.067 0.000 0.873 171 E CB 1.170 30.844 29.700 -0.043 0.000 1.029 171 E HN 0.272 nan 8.360 nan 0.000 0.419 172 V N 5.157 125.014 119.914 -0.095 0.000 2.479 172 V HA 0.020 4.140 4.120 0.000 0.000 0.281 172 V C 0.630 176.699 176.094 -0.041 0.000 1.031 172 V CA -0.273 61.973 62.300 -0.091 0.000 1.038 172 V CB 0.526 32.282 31.823 -0.112 0.000 0.981 172 V HN 0.610 nan 8.190 nan 0.000 0.478 173 V N 3.130 123.025 119.914 -0.033 0.000 3.653 173 V HA 0.322 4.442 4.120 0.000 0.000 0.281 173 V C 0.533 176.628 176.094 0.002 0.000 1.132 173 V CA -0.914 61.378 62.300 -0.014 0.000 0.915 173 V CB 0.642 32.454 31.823 -0.019 0.000 1.241 173 V HN 0.787 nan 8.190 nan 0.000 0.441 174 D N 0.847 121.252 120.400 0.008 0.000 2.662 174 D HA 0.003 4.643 4.640 0.000 0.000 0.233 174 D C -0.567 175.747 176.300 0.024 0.000 1.129 174 D CA 0.737 54.748 54.000 0.019 0.000 0.851 174 D CB 0.658 41.470 40.800 0.019 0.000 1.152 174 D HN 0.464 nan 8.370 nan 0.000 0.507 175 V N 5.928 125.864 119.914 0.036 0.000 2.357 175 V HA 0.343 4.463 4.120 0.000 0.000 0.284 175 V C -0.446 175.674 176.094 0.043 0.000 1.018 175 V CA -0.847 61.482 62.300 0.048 0.000 0.841 175 V CB 1.170 33.040 31.823 0.078 0.000 0.991 175 V HN 0.330 nan 8.190 nan 0.000 0.437 176 I N 11.133 131.726 120.570 0.038 0.000 2.269 176 I HA 0.388 4.558 4.170 0.000 0.000 0.293 176 I C -1.156 174.980 176.117 0.030 0.000 1.106 176 I CA -2.082 59.237 61.300 0.031 0.000 1.248 176 I CB 1.435 39.450 38.000 0.026 0.000 1.444 176 I HN 0.509 nan 8.210 nan 0.000 0.497 177 P HA -0.167 nan 4.420 nan 0.000 0.221 177 P C 1.270 178.578 177.300 0.014 0.000 1.150 177 P CA 0.861 63.973 63.100 0.021 0.000 0.800 177 P CB 0.480 32.191 31.700 0.018 0.000 0.787 178 E N 0.449 120.657 120.200 0.014 0.000 2.331 178 E HA -0.200 4.150 4.350 0.000 0.000 0.199 178 E C 1.403 178.009 176.600 0.009 0.000 1.008 178 E CA 1.223 57.630 56.400 0.011 0.000 0.843 178 E CB -0.297 29.410 29.700 0.012 0.000 0.761 178 E HN 0.115 nan 8.360 nan 0.000 0.507 179 E N -1.362 118.846 120.200 0.013 0.000 2.801 179 E HA 0.165 4.515 4.350 0.000 0.000 0.212 179 E C -0.527 176.082 176.600 0.015 0.000 0.963 179 E CA 0.186 56.594 56.400 0.013 0.000 1.247 179 E CB 0.190 29.899 29.700 0.016 0.000 1.076 179 E HN 0.134 nan 8.360 nan 0.000 0.504 180 N N 0.228 118.938 118.700 0.016 0.000 2.800 180 N HA -0.175 4.565 4.740 0.000 0.000 0.250 180 N C -0.625 174.910 175.510 0.041 0.000 1.078 180 N CA 0.583 53.645 53.050 0.020 0.000 0.804 180 N CB -0.966 37.521 38.487 -0.000 0.000 1.135 180 N HN 0.213 nan 8.380 nan 0.000 0.565 181 L N 0.332 121.580 121.223 0.040 0.000 2.466 181 L HA 0.483 4.823 4.340 0.000 0.000 0.257 181 L C 0.547 177.450 176.870 0.055 0.000 1.189 181 L CA -0.104 54.763 54.840 0.046 0.000 0.813 181 L CB 0.604 42.684 42.059 0.034 0.000 1.118 181 L HN 0.225 nan 8.230 nan 0.000 0.471 182 L N 2.635 123.888 121.223 0.051 0.000 2.596 182 L HA 0.424 4.764 4.340 0.000 0.000 0.265 182 L C -1.129 175.751 176.870 0.018 0.000 0.962 182 L CA -0.311 54.559 54.840 0.050 0.000 0.891 182 L CB 1.404 43.510 42.059 0.080 0.000 1.248 182 L HN 0.241 nan 8.230 nan 0.000 0.410 183 L N 5.295 126.522 121.223 0.006 0.000 2.350 183 L HA 0.815 5.155 4.340 0.000 0.000 0.275 183 L C 0.024 176.873 176.870 -0.035 0.000 1.099 183 L CA -0.136 54.696 54.840 -0.013 0.000 0.808 183 L CB 1.675 43.728 42.059 -0.010 0.000 1.149 183 L HN 0.470 nan 8.230 nan 0.000 0.442 184 V N 0.491 120.379 119.914 -0.044 0.000 3.167 184 V HA 0.463 4.583 4.120 0.000 0.000 0.310 184 V C 0.327 176.388 176.094 -0.055 0.000 1.207 184 V CA -1.196 61.067 62.300 -0.062 0.000 1.059 184 V CB 1.759 33.536 31.823 -0.077 0.000 1.079 184 V HN 0.432 nan 8.190 nan 0.000 0.446 185 K N 1.294 121.659 120.400 -0.058 0.000 3.077 185 K HA 0.275 4.595 4.320 0.000 0.000 0.269 185 K C 1.108 177.679 176.600 -0.049 0.000 0.973 185 K CA 0.940 57.196 56.287 -0.052 0.000 1.162 185 K CB -0.681 31.790 32.500 -0.049 0.000 1.079 185 K HN 1.159 nan 8.250 nan 0.000 0.456 186 G N 1.015 109.786 108.800 -0.048 0.000 4.951 186 G HA2 -0.372 3.588 3.960 0.000 0.000 0.295 186 G HA3 -0.372 3.588 3.960 0.000 0.000 0.295 186 G C 0.133 175.008 174.900 -0.042 0.000 1.540 186 G CA -0.055 45.018 45.100 -0.045 0.000 1.044 186 G HN 0.596 nan 8.290 nan 0.000 0.731 187 A N 0.509 123.305 122.820 -0.040 0.000 2.496 187 A HA 0.558 4.878 4.320 0.000 0.000 0.278 187 A C 0.227 177.787 177.584 -0.040 0.000 1.137 187 A CA 1.185 53.200 52.037 -0.037 0.000 0.805 187 A CB 0.215 19.195 19.000 -0.033 0.000 1.077 187 A HN 2.167 nan 8.150 nan 0.000 0.513 188 V N 5.903 125.793 119.914 -0.040 0.000 2.655 188 V HA 0.553 4.673 4.120 0.000 0.000 0.301 188 V C -2.619 173.449 176.094 -0.044 0.000 1.082 188 V CA -2.009 60.266 62.300 -0.043 0.000 0.899 188 V CB 2.174 33.971 31.823 -0.043 0.000 1.014 188 V HN 0.764 nan 8.190 nan 0.000 0.429 189 P HA 0.369 nan 4.420 nan 0.000 0.270 189 P C 0.353 177.621 177.300 -0.054 0.000 1.216 189 P CA 1.754 64.822 63.100 -0.053 0.000 0.788 189 P CB 0.213 31.881 31.700 -0.053 0.000 0.883 190 G N 0.305 109.067 108.800 -0.063 0.000 2.746 190 G HA2 -0.046 3.914 3.960 0.000 0.000 0.685 190 G HA3 -0.046 3.914 3.960 0.000 0.000 0.685 190 G C -3.192 171.676 174.900 -0.055 0.000 1.350 190 G CA -0.909 44.154 45.100 -0.061 0.000 0.837 190 G HN 0.483 nan 8.290 nan 0.000 0.564 191 P HA 0.310 nan 4.420 nan 0.000 0.281 191 P C -0.111 177.167 177.300 -0.037 0.000 1.264 191 P CA -0.823 62.251 63.100 -0.043 0.000 0.824 191 P CB 0.525 32.199 31.700 -0.043 0.000 1.092 192 N N 0.786 119.469 118.700 -0.029 0.000 2.454 192 N HA 0.278 5.018 4.740 0.000 0.000 0.285 192 N C 0.665 176.162 175.510 -0.021 0.000 1.233 192 N CA 0.146 53.183 53.050 -0.022 0.000 1.036 192 N CB -0.470 38.007 38.487 -0.017 0.000 1.423 192 N HN 0.711 nan 8.380 nan 0.000 0.495 193 G N 0.883 109.667 108.800 -0.027 0.000 3.658 193 G HA2 -0.109 3.851 3.960 0.000 0.000 0.220 193 G HA3 -0.109 3.851 3.960 0.000 0.000 0.220 193 G C 0.303 175.172 174.900 -0.051 0.000 0.917 193 G CA -0.405 44.677 45.100 -0.030 0.000 0.865 193 G HN 0.594 nan 8.290 nan 0.000 0.652 194 G N 0.565 109.331 108.800 -0.057 0.000 2.390 194 G HA2 0.567 4.527 3.960 0.000 0.000 0.270 194 G HA3 0.567 4.527 3.960 0.000 0.000 0.270 194 G C 0.311 175.148 174.900 -0.105 0.000 1.211 194 G CA -0.238 44.817 45.100 -0.075 0.000 0.842 194 G HN 1.015 nan 8.290 nan 0.000 0.519 195 L N 3.176 124.313 121.223 -0.143 0.000 2.513 195 L HA 0.484 4.824 4.340 0.000 0.000 0.272 195 L C 0.060 176.851 176.870 -0.132 0.000 1.187 195 L CA -0.393 54.322 54.840 -0.208 0.000 0.895 195 L CB 0.578 42.490 42.059 -0.244 0.000 1.147 195 L HN 0.396 nan 8.230 nan 0.000 0.483 196 V N 4.191 124.037 119.914 -0.113 0.000 2.841 196 V HA 0.584 4.704 4.120 0.000 0.000 0.310 196 V C -0.255 175.830 176.094 -0.015 0.000 1.090 196 V CA -0.860 61.408 62.300 -0.054 0.000 0.930 196 V CB 1.573 33.373 31.823 -0.037 0.000 1.014 196 V HN 0.863 nan 8.190 nan 0.000 0.425 197 I N 1.786 122.356 120.570 0.001 0.000 2.498 197 I HA 0.913 5.083 4.170 0.000 0.000 0.301 197 I C -0.891 175.246 176.117 0.033 0.000 0.984 197 I CA -0.888 60.436 61.300 0.039 0.000 1.204 197 I CB 2.126 40.149 38.000 0.039 0.000 1.362 197 I HN 0.459 nan 8.210 nan 0.000 0.471 198 V N 5.808 125.764 119.914 0.071 0.000 2.409 198 V HA 0.566 4.686 4.120 0.000 0.000 0.290 198 V C 0.073 176.225 176.094 0.098 0.000 1.017 198 V CA -0.543 61.777 62.300 0.034 0.000 0.841 198 V CB 1.011 32.847 31.823 0.022 0.000 1.003 198 V HN 0.840 nan 8.190 nan 0.000 0.426 199 R N 1.866 122.375 120.500 0.014 0.000 3.006 199 R HA 0.608 4.948 4.340 0.000 0.000 0.235 199 R C -0.456 175.856 176.300 0.020 0.000 1.362 199 R CA -0.981 55.145 56.100 0.044 0.000 1.067 199 R CB 1.720 32.020 30.300 -0.001 0.000 1.396 199 R HN 0.743 nan 8.270 nan 0.000 0.504 200 E N 0.988 121.211 120.200 0.038 0.000 2.259 200 E HA 0.128 4.478 4.350 0.000 0.000 0.281 200 E C -0.643 175.954 176.600 -0.005 0.000 1.027 200 E CA -0.280 56.140 56.400 0.033 0.000 0.838 200 E CB 1.066 30.798 29.700 0.052 0.000 1.066 200 E HN 0.355 nan 8.360 nan 0.000 0.401 201 T N 3.434 117.976 114.554 -0.021 0.000 2.652 201 T HA 0.129 4.479 4.350 0.000 0.000 0.319 201 T C -0.180 174.515 174.700 -0.008 0.000 1.029 201 T CA -0.228 61.858 62.100 -0.023 0.000 0.990 201 T CB 0.308 69.156 68.868 -0.034 0.000 1.098 201 T HN 0.264 nan 8.240 nan 0.000 0.520 202 K N 0.923 121.319 120.400 -0.008 0.000 2.540 202 K HA 0.296 4.616 4.320 0.000 0.000 0.218 202 K C 0.382 176.980 176.600 -0.003 0.000 1.017 202 K CA -0.405 55.881 56.287 -0.002 0.000 1.029 202 K CB 1.037 33.537 32.500 0.000 0.000 1.348 202 K HN 0.409 nan 8.250 nan 0.000 0.508 203 K N 0.870 121.269 120.400 -0.002 0.000 2.284 203 K HA 0.377 4.697 4.320 0.000 0.000 0.198 203 K C 0.026 176.627 176.600 0.002 0.000 1.048 203 K CA 0.679 56.965 56.287 -0.002 0.000 0.987 203 K CB 0.655 33.153 32.500 -0.003 0.000 0.800 203 K HN 0.328 nan 8.250 nan 0.000 0.486 204 A N 0.000 122.823 122.820 0.005 0.000 2.254 204 A HA 0.000 4.320 4.320 0.000 0.000 0.244 204 A CA 0.000 52.041 52.037 0.007 0.000 0.836 204 A CB 0.000 19.004 19.000 0.007 0.000 0.831 204 A HN 0.000 nan 8.150 nan 0.000 0.486