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 2dsa_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKLYYSPGAC SLSPHIALRE AGLNFELVQV DLASKKTASG QDYLEVNPAG DATA SEQUENCE YVPCLQLDDG RTLTEGPAIV QYVADQVPGK QLAPANGSFE RYHLQQWLNF DATA SEQUENCE ISSELHKSFS PLFNPASSDE WKNAVRQSLN TRLGQVARQL EHAPYLLGDQ DATA SEQUENCE LSVADIYLFV VLGWSAYVNI DLSPWPSLQA FQGRVGGREA VQSALRAEGL 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 0.000 176.351 176.300 0.085 0.000 1.140 1 M CA 0.000 55.355 55.300 0.091 0.000 0.988 1 M CB 0.000 32.681 32.600 0.134 0.000 1.302 2 K N 3.477 123.907 120.400 0.050 0.000 2.324 2 K HA 0.715 5.036 4.320 0.001 0.000 0.253 2 K C -1.616 174.956 176.600 -0.046 0.000 0.932 2 K CA -0.938 55.325 56.287 -0.040 0.000 0.799 2 K CB 2.642 35.045 32.500 -0.161 0.000 1.154 2 K HN 0.542 nan 8.250 nan 0.000 0.425 3 L N 3.591 124.768 121.223 -0.076 0.000 2.280 3 L HA 0.370 4.711 4.340 0.001 0.000 0.287 3 L C -1.483 175.339 176.870 -0.079 0.000 1.023 3 L CA -0.387 54.431 54.840 -0.037 0.000 0.819 3 L CB 0.371 42.377 42.059 -0.089 0.000 1.212 3 L HN 0.441 nan 8.230 nan 0.000 0.420 4 Y N 6.017 126.402 120.300 0.142 0.000 2.359 4 Y HA 0.431 4.981 4.550 0.001 0.000 0.334 4 Y C -0.231 175.758 175.900 0.148 0.000 1.058 4 Y CA 0.209 58.388 58.100 0.131 0.000 1.244 4 Y CB 0.464 39.014 38.460 0.150 0.000 1.187 4 Y HN 0.622 nan 8.280 nan 0.000 0.510 5 Y N -0.407 119.903 120.300 0.016 0.000 2.615 5 Y HA 0.770 5.320 4.550 0.001 0.000 0.341 5 Y C -1.167 174.715 175.900 -0.030 0.000 1.089 5 Y CA -1.213 56.890 58.100 0.005 0.000 1.049 5 Y CB 1.813 40.275 38.460 0.003 0.000 1.296 5 Y HN 0.404 nan 8.280 nan 0.000 0.470 6 S N 2.705 118.291 115.700 -0.189 0.000 2.557 6 S HA 0.588 5.059 4.470 0.001 0.000 0.291 6 S C -3.057 171.495 174.600 -0.081 0.000 1.116 6 S CA -1.893 56.108 58.200 -0.332 0.000 0.992 6 S CB 1.207 64.280 63.200 -0.212 0.000 1.028 6 S HN 0.507 nan 8.310 nan 0.000 0.484 7 P HA 0.154 nan 4.420 nan 0.000 0.258 7 P C 0.910 178.243 177.300 0.055 0.000 1.172 7 P CA 1.475 64.648 63.100 0.122 0.000 0.762 7 P CB 0.099 31.833 31.700 0.057 0.000 0.764 8 G N 2.099 110.974 108.800 0.126 0.000 2.212 8 G HA2 -0.252 3.709 3.960 0.001 0.000 0.266 8 G HA3 -0.252 3.709 3.960 0.001 0.000 0.266 8 G C 0.593 175.584 174.900 0.152 0.000 0.978 8 G CA 0.193 45.349 45.100 0.092 0.000 0.632 8 G HN 0.847 nan 8.290 nan 0.000 0.537 9 A N -0.390 122.485 122.820 0.092 0.000 2.292 9 A HA 0.522 4.842 4.320 0.001 0.000 0.265 9 A C 2.291 180.067 177.584 0.321 0.000 1.133 9 A CA 0.986 53.078 52.037 0.092 0.000 0.807 9 A CB -0.349 18.642 19.000 -0.015 0.000 1.102 9 A HN 1.713 nan 8.150 nan 0.000 0.502 10 C N -1.078 118.459 119.300 0.395 0.000 2.409 10 C HA -0.069 4.391 4.460 0.001 0.000 0.284 10 C C 2.506 177.616 174.990 0.200 0.000 1.354 10 C CA 0.917 60.137 59.018 0.337 0.000 1.787 10 C CB -2.168 25.806 27.740 0.390 0.000 1.900 10 C HN 0.871 nan 8.230 nan 0.000 0.520 11 S N 1.664 117.484 115.700 0.200 0.000 2.465 11 S HA -0.155 4.315 4.470 0.001 0.000 0.241 11 S C 1.532 176.242 174.600 0.183 0.000 1.000 11 S CA 1.296 59.604 58.200 0.181 0.000 0.964 11 S CB -0.776 62.562 63.200 0.230 0.000 0.763 11 S HN 0.638 nan 8.310 nan 0.000 0.512 12 L N 1.987 123.331 121.223 0.201 0.000 2.265 12 L HA 0.006 4.346 4.340 0.001 0.000 0.215 12 L C 2.463 179.400 176.870 0.112 0.000 1.117 12 L CA 1.496 56.443 54.840 0.178 0.000 0.782 12 L CB -0.960 41.194 42.059 0.159 0.000 0.914 12 L HN 0.410 nan 8.230 nan 0.000 0.441 13 S N -0.051 115.701 115.700 0.087 0.000 2.335 13 S HA -0.029 4.441 4.470 0.001 0.000 0.216 13 S C -0.266 174.330 174.600 -0.006 0.000 1.032 13 S CA 1.406 59.632 58.200 0.043 0.000 1.000 13 S CB -1.178 62.027 63.200 0.009 0.000 0.928 13 S HN 0.402 nan 8.310 nan 0.000 0.434 14 P HA -0.146 nan 4.420 nan 0.000 0.216 14 P C 1.296 178.546 177.300 -0.084 0.000 1.150 14 P CA 1.577 64.641 63.100 -0.060 0.000 0.837 14 P CB -0.444 31.226 31.700 -0.051 0.000 0.786 15 H N 0.020 118.991 119.070 -0.165 0.000 2.265 15 H HA -0.142 4.414 4.556 0.001 0.000 0.293 15 H C 2.095 177.313 175.328 -0.184 0.000 1.089 15 H CA 1.531 57.446 56.048 -0.222 0.000 1.244 15 H CB -0.383 29.311 29.762 -0.112 0.000 1.355 15 H HN -0.032 nan 8.280 nan 0.000 0.485 16 I N 0.632 121.188 120.570 -0.024 0.000 2.208 16 I HA -0.295 3.876 4.170 0.001 0.000 0.245 16 I C 2.914 178.981 176.117 -0.083 0.000 1.097 16 I CA 1.004 62.247 61.300 -0.095 0.000 1.363 16 I CB -0.391 37.548 38.000 -0.103 0.000 1.051 16 I HN 0.423 nan 8.210 nan 0.000 0.413 17 A N 0.777 123.548 122.820 -0.082 0.000 1.902 17 A HA -0.175 4.146 4.320 0.001 0.000 0.217 17 A C 2.292 179.810 177.584 -0.110 0.000 1.181 17 A CA 1.460 53.443 52.037 -0.090 0.000 0.623 17 A CB -0.866 18.087 19.000 -0.077 0.000 0.818 17 A HN 0.387 nan 8.150 nan 0.000 0.443 18 L N -1.051 120.058 121.223 -0.189 0.000 2.046 18 L HA -0.209 4.132 4.340 0.001 0.000 0.208 18 L C 2.898 179.730 176.870 -0.064 0.000 1.077 18 L CA 1.537 56.212 54.840 -0.275 0.000 0.747 18 L CB -0.408 41.119 42.059 -0.887 0.000 0.896 18 L HN 0.359 nan 8.230 nan 0.000 0.432 19 R N -0.539 119.969 120.500 0.014 0.000 2.073 19 R HA -0.108 4.233 4.340 0.001 0.000 0.229 19 R C 2.196 178.509 176.300 0.023 0.000 1.120 19 R CA 0.881 57.048 56.100 0.111 0.000 0.967 19 R CB -0.258 30.107 30.300 0.108 0.000 0.862 19 R HN 0.326 nan 8.270 nan 0.000 0.436 20 E N 0.855 121.035 120.200 -0.033 0.000 2.118 20 E HA -0.175 4.176 4.350 0.001 0.000 0.195 20 E C 1.877 178.451 176.600 -0.044 0.000 0.992 20 E CA 1.435 57.801 56.400 -0.056 0.000 0.804 20 E CB -0.118 29.528 29.700 -0.089 0.000 0.741 20 E HN 0.334 nan 8.360 nan 0.000 0.458 21 A N -0.006 122.791 122.820 -0.037 0.000 2.067 21 A HA 0.152 4.473 4.320 0.001 0.000 0.217 21 A C 1.828 179.409 177.584 -0.004 0.000 1.156 21 A CA 1.318 53.335 52.037 -0.033 0.000 0.683 21 A CB -0.302 18.671 19.000 -0.044 0.000 0.808 21 A HN 0.315 nan 8.150 nan 0.000 0.455 22 G N -1.272 107.544 108.800 0.027 0.000 2.147 22 G HA2 -0.219 3.742 3.960 0.001 0.000 0.244 22 G HA3 -0.219 3.742 3.960 0.001 0.000 0.244 22 G C 0.055 175.001 174.900 0.076 0.000 1.005 22 G CA 0.394 45.523 45.100 0.048 0.000 0.713 22 G HN 0.469 nan 8.290 nan 0.000 0.515 23 L N 0.295 121.587 121.223 0.115 0.000 2.418 23 L HA 0.365 4.705 4.340 0.001 0.000 0.265 23 L C 0.481 177.505 176.870 0.257 0.000 1.143 23 L CA -1.108 53.818 54.840 0.145 0.000 0.809 23 L CB 0.462 42.589 42.059 0.114 0.000 1.124 23 L HN 0.067 nan 8.230 nan 0.000 0.456 24 N N 2.546 121.345 118.700 0.165 0.000 2.497 24 N HA 0.458 5.199 4.740 0.001 0.000 0.271 24 N C -0.779 174.866 175.510 0.224 0.000 1.142 24 N CA 0.064 53.177 53.050 0.104 0.000 0.965 24 N CB 1.115 39.620 38.487 0.030 0.000 1.077 24 N HN 0.419 nan 8.380 nan 0.000 0.462 25 F N -1.707 118.221 119.950 -0.037 0.000 2.713 25 F HA 0.463 4.991 4.527 0.001 0.000 0.311 25 F C -0.654 175.093 175.800 -0.088 0.000 1.141 25 F CA -1.300 56.666 58.000 -0.057 0.000 0.939 25 F CB 1.419 40.380 39.000 -0.065 0.000 1.325 25 F HN 0.279 nan 8.300 nan 0.000 0.453 26 E N 2.571 122.766 120.200 -0.009 0.000 2.158 26 E HA 0.501 4.851 4.350 0.001 0.000 0.271 26 E C -1.615 174.953 176.600 -0.053 0.000 0.911 26 E CA -0.742 55.586 56.400 -0.121 0.000 0.767 26 E CB 1.526 31.173 29.700 -0.088 0.000 1.120 26 E HN 0.837 nan 8.360 nan 0.000 0.405 27 L N 4.183 125.331 121.223 -0.125 0.000 2.367 27 L HA 0.261 4.601 4.340 0.001 0.000 0.275 27 L C -0.649 176.209 176.870 -0.020 0.000 1.129 27 L CA -0.549 54.216 54.840 -0.125 0.000 0.839 27 L CB 1.189 43.050 42.059 -0.330 0.000 1.133 27 L HN 0.405 nan 8.230 nan 0.000 0.453 28 V N 3.949 123.872 119.914 0.015 0.000 2.409 28 V HA 0.213 4.334 4.120 0.001 0.000 0.290 28 V C 0.015 176.159 176.094 0.085 0.000 1.017 28 V CA -0.631 61.643 62.300 -0.044 0.000 0.841 28 V CB 1.405 32.977 31.823 -0.417 0.000 1.003 28 V HN 0.739 nan 8.190 nan 0.000 0.426 29 Q N 2.976 122.788 119.800 0.020 0.000 2.332 29 Q HA 0.492 4.832 4.340 0.001 0.000 0.263 29 Q C -1.036 174.819 176.000 -0.242 0.000 0.979 29 Q CA -0.056 55.533 55.803 -0.357 0.000 0.885 29 Q CB 1.489 30.039 28.738 -0.313 0.000 1.218 29 Q HN 0.605 nan 8.270 nan 0.000 0.405 30 V N 3.781 123.486 119.914 -0.348 0.000 2.555 30 V HA 0.146 4.267 4.120 0.001 0.000 0.302 30 V C -0.528 175.413 176.094 -0.253 0.000 1.038 30 V CA -0.803 61.317 62.300 -0.300 0.000 0.887 30 V CB 1.834 33.335 31.823 -0.537 0.000 0.991 30 V HN 0.804 nan 8.190 nan 0.000 0.434 31 D N 3.879 124.180 120.400 -0.165 0.000 2.365 31 D HA 0.239 4.880 4.640 0.001 0.000 0.237 31 D C 0.919 177.158 176.300 -0.101 0.000 1.190 31 D CA -0.060 53.868 54.000 -0.120 0.000 0.867 31 D CB 1.331 42.087 40.800 -0.073 0.000 1.050 31 D HN 0.460 nan 8.370 nan 0.000 0.491 32 L N 2.956 124.115 121.223 -0.106 0.000 2.465 32 L HA -0.036 4.305 4.340 0.001 0.000 0.224 32 L C 2.220 179.071 176.870 -0.032 0.000 1.145 32 L CA 0.509 55.308 54.840 -0.068 0.000 0.834 32 L CB -0.218 41.795 42.059 -0.076 0.000 0.944 32 L HN 0.389 nan 8.230 nan 0.000 0.451 33 A N 0.448 123.247 122.820 -0.036 0.000 1.843 33 A HA -0.139 4.182 4.320 0.001 0.000 0.213 33 A C 2.454 180.034 177.584 -0.007 0.000 1.202 33 A CA 1.579 53.605 52.037 -0.019 0.000 0.607 33 A CB -0.549 18.438 19.000 -0.022 0.000 0.847 33 A HN 0.430 nan 8.150 nan 0.000 0.445 34 S N -1.824 113.870 115.700 -0.010 0.000 2.528 34 S HA 0.078 4.548 4.470 0.001 0.000 0.219 34 S C 0.508 175.116 174.600 0.013 0.000 0.985 34 S CA 0.624 58.824 58.200 -0.000 0.000 0.914 34 S CB 0.013 63.210 63.200 -0.005 0.000 0.776 34 S HN 0.349 nan 8.310 nan 0.000 0.526 35 K N 0.801 121.211 120.400 0.016 0.000 3.077 35 K HA -0.127 4.194 4.320 0.001 0.000 0.264 35 K C -0.884 175.761 176.600 0.075 0.000 1.008 35 K CA 0.923 57.245 56.287 0.059 0.000 0.740 35 K CB -1.953 30.598 32.500 0.085 0.000 1.273 35 K HN 0.635 nan 8.250 nan 0.000 0.477 36 K N 0.498 120.917 120.400 0.031 0.000 2.270 36 K HA 0.287 4.607 4.320 0.001 0.000 0.255 36 K C 0.818 177.429 176.600 0.018 0.000 0.936 36 K CA -0.428 55.884 56.287 0.041 0.000 0.809 36 K CB 1.685 34.198 32.500 0.023 0.000 1.131 36 K HN 0.259 nan 8.250 nan 0.000 0.427 37 T N -1.211 113.381 114.554 0.064 0.000 2.689 37 T HA 0.175 4.526 4.350 0.001 0.000 0.308 37 T C 1.427 176.145 174.700 0.030 0.000 1.021 37 T CA 0.024 62.161 62.100 0.063 0.000 0.973 37 T CB 0.903 69.890 68.868 0.198 0.000 1.113 37 T HN 0.557 nan 8.240 nan 0.000 0.522 38 A N 0.654 123.488 122.820 0.024 0.000 1.972 38 A HA 0.000 4.321 4.320 0.001 0.000 0.219 38 A C 2.551 180.148 177.584 0.021 0.000 1.169 38 A CA 1.928 53.970 52.037 0.008 0.000 0.635 38 A CB -1.349 17.655 19.000 0.006 0.000 0.810 38 A HN 1.174 nan 8.150 nan 0.000 0.446 39 S N -2.128 113.597 115.700 0.042 0.000 2.603 39 S HA 0.374 4.845 4.470 0.001 0.000 0.220 39 S C 1.393 176.015 174.600 0.037 0.000 0.967 39 S CA 1.053 59.277 58.200 0.039 0.000 0.920 39 S CB -0.213 63.017 63.200 0.050 0.000 0.773 39 S HN 1.907 nan 8.310 nan 0.000 0.529 40 G N 0.619 109.442 108.800 0.039 0.000 2.175 40 G HA2 -0.302 3.659 3.960 0.001 0.000 0.244 40 G HA3 -0.302 3.659 3.960 0.001 0.000 0.244 40 G C -0.118 174.807 174.900 0.042 0.000 0.982 40 G CA 0.176 45.295 45.100 0.032 0.000 0.641 40 G HN 0.746 nan 8.290 nan 0.000 0.527 41 Q N 0.714 120.552 119.800 0.062 0.000 2.392 41 Q HA 0.351 4.692 4.340 0.001 0.000 0.262 41 Q C -0.015 176.027 176.000 0.070 0.000 1.003 41 Q CA -0.092 55.751 55.803 0.065 0.000 0.888 41 Q CB 0.425 29.217 28.738 0.089 0.000 1.260 41 Q HN 0.246 nan 8.270 nan 0.000 0.435 42 D N 2.461 122.887 120.400 0.043 0.000 2.363 42 D HA -0.106 4.534 4.640 0.001 0.000 0.263 42 D C 0.081 176.405 176.300 0.041 0.000 1.258 42 D CA 0.267 54.289 54.000 0.036 0.000 0.907 42 D CB 0.312 41.113 40.800 0.002 0.000 1.107 42 D HN 0.628 nan 8.370 nan 0.000 0.495 43 Y N 4.714 124.978 120.300 -0.061 0.000 2.421 43 Y HA -0.042 4.509 4.550 0.001 0.000 0.292 43 Y C 1.584 177.398 175.900 -0.144 0.000 1.136 43 Y CA 1.127 59.162 58.100 -0.110 0.000 1.255 43 Y CB 0.064 38.474 38.460 -0.084 0.000 0.991 43 Y HN 0.518 nan 8.280 nan 0.000 0.552 44 L N -0.147 120.949 121.223 -0.211 0.000 2.353 44 L HA -0.175 4.165 4.340 0.001 0.000 0.220 44 L C 1.857 178.556 176.870 -0.284 0.000 1.133 44 L CA 1.391 56.058 54.840 -0.288 0.000 0.798 44 L CB -0.658 41.310 42.059 -0.151 0.000 0.922 44 L HN 0.317 nan 8.230 nan 0.000 0.445 45 E N -0.199 119.868 120.200 -0.223 0.000 2.268 45 E HA -0.128 4.223 4.350 0.001 0.000 0.195 45 E C 2.096 178.543 176.600 -0.256 0.000 0.995 45 E CA 0.770 57.058 56.400 -0.186 0.000 0.836 45 E CB 0.208 29.840 29.700 -0.112 0.000 0.763 45 E HN 0.345 nan 8.360 nan 0.000 0.491 46 V N 0.653 120.313 119.914 -0.423 0.000 2.490 46 V HA -0.013 4.108 4.120 0.001 0.000 0.238 46 V C 0.726 176.481 176.094 -0.565 0.000 1.056 46 V CA 0.529 62.523 62.300 -0.509 0.000 1.075 46 V CB 0.007 31.404 31.823 -0.709 0.000 0.746 46 V HN 0.134 nan 8.190 nan 0.000 0.479 47 N N 0.601 118.783 118.700 -0.863 0.000 2.511 47 N HA 0.297 5.037 4.740 0.001 0.000 0.249 47 N C -2.140 173.050 175.510 -0.533 0.000 0.971 47 N CA -2.249 50.415 53.050 -0.644 0.000 0.938 47 N CB 2.030 40.133 38.487 -0.639 0.000 1.131 47 N HN -0.039 nan 8.380 nan 0.000 0.505 48 P HA -0.077 nan 4.420 nan 0.000 0.219 48 P C 0.590 177.726 177.300 -0.273 0.000 1.146 48 P CA 0.993 63.933 63.100 -0.267 0.000 0.808 48 P CB 0.292 31.877 31.700 -0.192 0.000 0.779 49 A N -1.117 121.470 122.820 -0.388 0.000 2.072 49 A HA 0.361 4.682 4.320 0.001 0.000 0.216 49 A C 1.865 179.186 177.584 -0.438 0.000 1.156 49 A CA 1.212 52.974 52.037 -0.458 0.000 0.701 49 A CB -1.176 17.358 19.000 -0.776 0.000 0.816 49 A HN 0.260 nan 8.150 nan 0.000 0.458 50 G N -2.307 106.249 108.800 -0.406 0.000 2.175 50 G HA2 -0.270 3.690 3.960 0.001 0.000 0.244 50 G HA3 -0.270 3.690 3.960 0.001 0.000 0.244 50 G C 0.075 175.075 174.900 0.167 0.000 0.982 50 G CA 0.440 45.479 45.100 -0.102 0.000 0.641 50 G HN 1.223 nan 8.290 nan 0.000 0.527 51 Y N 0.046 120.472 120.300 0.211 0.000 2.496 51 Y HA 0.798 5.348 4.550 0.001 0.000 0.331 51 Y C 0.511 176.588 175.900 0.294 0.000 1.140 51 Y CA -1.947 56.280 58.100 0.212 0.000 1.166 51 Y CB 0.850 39.380 38.460 0.117 0.000 1.249 51 Y HN 0.705 nan 8.280 nan 0.000 0.479 52 V N -0.678 119.482 119.914 0.410 0.000 2.837 52 V HA 0.713 4.833 4.120 0.001 0.000 0.310 52 V C -2.489 173.791 176.094 0.311 0.000 1.059 52 V CA -2.395 60.092 62.300 0.311 0.000 1.004 52 V CB 0.977 32.877 31.823 0.128 0.000 1.045 52 V HN 0.825 nan 8.190 nan 0.000 0.465 53 P HA 0.374 nan 4.420 nan 0.000 0.276 53 P C -0.989 176.480 177.300 0.281 0.000 1.244 53 P CA -0.329 62.919 63.100 0.246 0.000 0.801 53 P CB 1.442 33.238 31.700 0.159 0.000 1.006 54 C N 3.253 122.743 119.300 0.317 0.000 2.535 54 C HA 0.642 5.102 4.460 0.001 0.000 0.319 54 C C -0.875 174.288 174.990 0.288 0.000 1.171 54 C CA -0.673 58.496 59.018 0.252 0.000 1.394 54 C CB 0.152 28.001 27.740 0.183 0.000 1.990 54 C HN 0.592 nan 8.230 nan 0.000 0.466 55 L N 5.270 126.582 121.223 0.147 0.000 2.282 55 L HA 0.565 4.905 4.340 0.001 0.000 0.288 55 L C -0.171 176.746 176.870 0.079 0.000 1.033 55 L CA 0.460 55.360 54.840 0.099 0.000 0.807 55 L CB 1.283 43.340 42.059 -0.002 0.000 1.209 55 L HN 0.843 nan 8.230 nan 0.000 0.423 56 Q N 5.045 124.927 119.800 0.138 0.000 2.322 56 Q HA 0.490 4.830 4.340 0.001 0.000 0.265 56 Q C -1.455 174.572 176.000 0.045 0.000 0.985 56 Q CA -0.708 55.161 55.803 0.110 0.000 0.849 56 Q CB 1.332 30.218 28.738 0.248 0.000 1.274 56 Q HN 0.738 nan 8.270 nan 0.000 0.449 57 L N 3.116 124.334 121.223 -0.009 0.000 2.439 57 L HA 0.116 4.457 4.340 0.001 0.000 0.261 57 L C 0.965 177.853 176.870 0.030 0.000 1.153 57 L CA -0.804 54.033 54.840 -0.005 0.000 0.808 57 L CB 0.483 42.513 42.059 -0.049 0.000 1.126 57 L HN 0.776 nan 8.230 nan 0.000 0.460 58 D N 1.364 121.792 120.400 0.046 0.000 2.192 58 D HA -0.257 4.383 4.640 0.001 0.000 0.189 58 D C 1.339 177.658 176.300 0.032 0.000 1.007 58 D CA 2.187 56.212 54.000 0.043 0.000 0.859 58 D CB -0.288 40.541 40.800 0.047 0.000 0.936 58 D HN 0.772 nan 8.370 nan 0.000 0.447 59 D N -1.395 119.022 120.400 0.028 0.000 2.378 59 D HA 0.103 4.743 4.640 0.001 0.000 0.227 59 D C 1.515 177.823 176.300 0.013 0.000 1.012 59 D CA 1.134 55.146 54.000 0.020 0.000 0.905 59 D CB -0.004 40.808 40.800 0.020 0.000 0.895 59 D HN 0.338 nan 8.370 nan 0.000 0.532 60 G N -0.387 108.422 108.800 0.015 0.000 2.259 60 G HA2 -0.302 3.659 3.960 0.001 0.000 0.217 60 G HA3 -0.302 3.659 3.960 0.001 0.000 0.217 60 G C 0.433 175.331 174.900 -0.003 0.000 1.001 60 G CA -0.220 44.887 45.100 0.012 0.000 0.627 60 G HN 0.430 nan 8.290 nan 0.000 0.501 61 R N 1.667 122.157 120.500 -0.018 0.000 2.679 61 R HA 0.501 4.842 4.340 0.001 0.000 0.268 61 R C 0.880 177.148 176.300 -0.055 0.000 1.044 61 R CA 1.182 57.258 56.100 -0.041 0.000 1.105 61 R CB 0.477 30.746 30.300 -0.052 0.000 0.989 61 R HN 0.471 nan 8.270 nan 0.000 0.447 62 T N -0.414 114.101 114.554 -0.065 0.000 2.924 62 T HA 0.648 4.998 4.350 0.001 0.000 0.291 62 T C -1.053 173.594 174.700 -0.088 0.000 1.045 62 T CA -0.948 61.112 62.100 -0.067 0.000 1.015 62 T CB 1.465 70.292 68.868 -0.067 0.000 1.103 62 T HN 0.187 nan 8.240 nan 0.000 0.496 63 L N 2.302 123.476 121.223 -0.081 0.000 2.436 63 L HA 0.728 5.069 4.340 0.001 0.000 0.268 63 L C 0.098 176.958 176.870 -0.016 0.000 0.974 63 L CA -0.034 54.762 54.840 -0.073 0.000 0.826 63 L CB 2.123 44.098 42.059 -0.140 0.000 1.291 63 L HN 1.221 nan 8.230 nan 0.000 0.406 64 T N 0.369 114.927 114.554 0.007 0.000 2.905 64 T HA 0.811 5.161 4.350 0.001 0.000 0.283 64 T C -1.131 173.618 174.700 0.082 0.000 1.031 64 T CA -0.700 61.440 62.100 0.067 0.000 1.002 64 T CB 1.626 70.536 68.868 0.070 0.000 1.200 64 T HN 0.561 nan 8.240 nan 0.000 0.560 65 E N -0.736 119.545 120.200 0.135 0.000 7.439 65 E HA -0.125 4.226 4.350 0.001 0.000 0.300 65 E C 0.926 177.536 176.600 0.017 0.000 0.813 65 E CA 0.613 57.062 56.400 0.082 0.000 1.419 65 E CB -1.485 28.256 29.700 0.068 0.000 0.921 65 E HN 1.113 nan 8.360 nan 0.000 0.266 66 G N 3.845 112.622 108.800 -0.037 0.000 2.574 66 G HA2 -0.238 3.723 3.960 0.001 0.000 0.220 66 G HA3 -0.238 3.723 3.960 0.001 0.000 0.220 66 G C -0.734 174.059 174.900 -0.180 0.000 1.173 66 G CA 1.406 46.404 45.100 -0.170 0.000 0.772 66 G HN 0.408 nan 8.290 nan 0.000 0.585 67 P HA -0.028 nan 4.420 nan 0.000 0.218 67 P C 2.098 179.399 177.300 0.003 0.000 1.148 67 P CA 1.911 64.990 63.100 -0.034 0.000 0.822 67 P CB -0.117 31.618 31.700 0.059 0.000 0.784 68 A N -0.777 122.051 122.820 0.014 0.000 1.872 68 A HA -0.142 4.179 4.320 0.001 0.000 0.214 68 A C 2.152 179.766 177.584 0.049 0.000 1.187 68 A CA 1.281 53.339 52.037 0.035 0.000 0.614 68 A CB -1.550 17.470 19.000 0.033 0.000 0.826 68 A HN 0.075 nan 8.150 nan 0.000 0.442 69 I N 0.474 121.059 120.570 0.025 0.000 2.118 69 I HA -0.278 3.892 4.170 0.001 0.000 0.241 69 I C 2.516 178.668 176.117 0.059 0.000 1.070 69 I CA 1.879 63.202 61.300 0.039 0.000 1.327 69 I CB -0.393 37.612 38.000 0.009 0.000 1.034 69 I HN 0.341 nan 8.210 nan 0.000 0.405 70 V N -1.750 118.162 119.914 -0.004 0.000 2.626 70 V HA -0.223 3.898 4.120 0.001 0.000 0.252 70 V C 2.077 178.172 176.094 0.001 0.000 1.067 70 V CA 1.352 63.641 62.300 -0.018 0.000 1.081 70 V CB -0.883 30.903 31.823 -0.063 0.000 0.686 70 V HN 0.473 nan 8.190 nan 0.000 0.468 71 Q N -0.741 119.072 119.800 0.022 0.000 2.083 71 Q HA -0.102 4.238 4.340 0.001 0.000 0.198 71 Q C 2.140 178.155 176.000 0.025 0.000 0.969 71 Q CA 1.862 57.673 55.803 0.014 0.000 0.838 71 Q CB -0.374 28.376 28.738 0.020 0.000 0.900 71 Q HN 0.808 nan 8.270 nan 0.000 0.436 72 Y N 1.212 121.494 120.300 -0.030 0.000 2.081 72 Y HA -0.321 4.230 4.550 0.001 0.000 0.280 72 Y C 2.113 177.994 175.900 -0.033 0.000 1.163 72 Y CA 1.614 59.699 58.100 -0.026 0.000 1.135 72 Y CB -0.364 38.086 38.460 -0.018 0.000 0.970 72 Y HN -0.158 nan 8.280 nan 0.000 0.498 73 V N 0.649 120.592 119.914 0.048 0.000 2.252 73 V HA -0.401 3.720 4.120 0.001 0.000 0.249 73 V C 2.706 178.723 176.094 -0.127 0.000 1.056 73 V CA 2.132 64.406 62.300 -0.044 0.000 1.022 73 V CB -1.709 30.111 31.823 -0.005 0.000 0.641 73 V HN 0.615 nan 8.190 nan 0.000 0.445 74 A N -0.334 122.428 122.820 -0.096 0.000 1.940 74 A HA -0.259 4.062 4.320 0.001 0.000 0.219 74 A C 1.908 179.417 177.584 -0.125 0.000 1.176 74 A CA 2.058 54.037 52.037 -0.097 0.000 0.631 74 A CB -0.618 18.339 19.000 -0.072 0.000 0.814 74 A HN 0.560 nan 8.150 nan 0.000 0.446 75 D N -0.546 119.755 120.400 -0.166 0.000 2.312 75 D HA -0.066 4.575 4.640 0.001 0.000 0.211 75 D C 1.863 178.035 176.300 -0.215 0.000 0.964 75 D CA 0.632 54.526 54.000 -0.178 0.000 0.877 75 D CB -0.114 40.577 40.800 -0.181 0.000 0.924 75 D HN 0.363 nan 8.370 nan 0.000 0.515 76 Q N -0.228 119.410 119.800 -0.271 0.000 2.297 76 Q HA 0.022 4.362 4.340 0.001 0.000 0.204 76 Q C 0.500 176.423 176.000 -0.128 0.000 0.962 76 Q CA 0.511 56.176 55.803 -0.229 0.000 0.879 76 Q CB 0.481 29.071 28.738 -0.247 0.000 0.947 76 Q HN 0.152 nan 8.270 nan 0.000 0.462 77 V N 1.656 121.505 119.914 -0.109 0.000 2.462 77 V HA 0.138 4.259 4.120 0.001 0.000 0.257 77 V C -1.925 174.128 176.094 -0.068 0.000 0.944 77 V CA -0.935 61.321 62.300 -0.074 0.000 0.903 77 V CB 1.257 33.045 31.823 -0.059 0.000 1.128 77 V HN -0.011 nan 8.190 nan 0.000 0.486 78 P HA -0.114 nan 4.420 nan 0.000 0.221 78 P C 1.729 179.002 177.300 -0.045 0.000 1.145 78 P CA 1.581 64.647 63.100 -0.056 0.000 0.795 78 P CB 0.302 31.972 31.700 -0.050 0.000 0.775 79 G N 0.625 109.400 108.800 -0.041 0.000 2.443 79 G HA2 -0.195 3.766 3.960 0.001 0.000 0.219 79 G HA3 -0.195 3.766 3.960 0.001 0.000 0.219 79 G C 1.589 176.465 174.900 -0.039 0.000 1.131 79 G CA 0.390 45.469 45.100 -0.035 0.000 0.775 79 G HN 0.231 nan 8.290 nan 0.000 0.547 80 K N 0.123 120.494 120.400 -0.047 0.000 2.296 80 K HA 0.001 4.321 4.320 0.001 0.000 0.200 80 K C 0.856 177.418 176.600 -0.063 0.000 1.048 80 K CA 0.385 56.639 56.287 -0.055 0.000 0.966 80 K CB 0.024 32.488 32.500 -0.059 0.000 0.754 80 K HN 0.471 nan 8.250 nan 0.000 0.466 81 Q N -0.059 119.706 119.800 -0.058 0.000 2.478 81 Q HA -0.174 4.166 4.340 0.001 0.000 0.286 81 Q C 0.550 176.506 176.000 -0.074 0.000 1.299 81 Q CA 0.141 55.909 55.803 -0.058 0.000 0.826 81 Q CB -2.210 26.498 28.738 -0.050 0.000 1.199 81 Q HN 0.288 nan 8.270 nan 0.000 0.451 82 L N -1.017 120.160 121.223 -0.077 0.000 2.478 82 L HA 0.191 4.532 4.340 0.001 0.000 0.223 82 L C 0.896 177.724 176.870 -0.071 0.000 1.140 82 L CA 0.876 55.665 54.840 -0.085 0.000 0.842 82 L CB 0.215 42.224 42.059 -0.083 0.000 0.953 82 L HN 0.405 nan 8.230 nan 0.000 0.452 83 A N -1.006 121.776 122.820 -0.062 0.000 2.574 83 A HA 0.668 4.989 4.320 0.001 0.000 0.297 83 A C -2.638 174.917 177.584 -0.048 0.000 1.062 83 A CA -1.123 50.883 52.037 -0.052 0.000 0.686 83 A CB 0.831 19.799 19.000 -0.054 0.000 1.285 83 A HN -0.203 nan 8.150 nan 0.000 0.403 84 P HA 0.380 nan 4.420 nan 0.000 0.270 84 P C 0.115 177.383 177.300 -0.054 0.000 1.223 84 P CA 0.115 63.197 63.100 -0.030 0.000 0.785 84 P CB 0.534 32.229 31.700 -0.008 0.000 0.923 85 A N 2.480 125.276 122.820 -0.040 0.000 2.540 85 A HA 0.013 4.333 4.320 0.001 0.000 0.239 85 A C 0.550 178.085 177.584 -0.082 0.000 1.061 85 A CA -0.059 51.950 52.037 -0.048 0.000 0.758 85 A CB -0.645 18.342 19.000 -0.021 0.000 0.991 85 A HN 0.524 nan 8.150 nan 0.000 0.502 86 N N 0.835 119.480 118.700 -0.091 0.000 2.356 86 N HA 0.173 4.913 4.740 0.001 0.000 0.252 86 N C 1.371 176.826 175.510 -0.092 0.000 1.241 86 N CA 1.821 54.796 53.050 -0.125 0.000 0.861 86 N CB 0.721 39.162 38.487 -0.077 0.000 1.075 86 N HN 1.251 nan 8.380 nan 0.000 0.461 87 G N 0.573 109.284 108.800 -0.148 0.000 2.225 87 G HA2 -0.314 3.647 3.960 0.001 0.000 0.254 87 G HA3 -0.314 3.647 3.960 0.001 0.000 0.254 87 G C 0.259 175.228 174.900 0.116 0.000 0.988 87 G CA 0.571 45.695 45.100 0.039 0.000 0.625 87 G HN 0.850 nan 8.290 nan 0.000 0.527 88 S N -0.352 115.356 115.700 0.013 0.000 2.601 88 S HA 0.640 5.111 4.470 0.001 0.000 0.271 88 S C 0.994 175.711 174.600 0.194 0.000 1.305 88 S CA 0.278 58.548 58.200 0.117 0.000 1.022 88 S CB 1.579 64.823 63.200 0.072 0.000 0.940 88 S HN 0.931 nan 8.310 nan 0.000 0.525 89 F N 1.658 121.729 119.950 0.203 0.000 2.126 89 F HA -0.068 4.459 4.527 0.001 0.000 0.299 89 F C 2.285 178.232 175.800 0.245 0.000 1.096 89 F CA 1.868 60.041 58.000 0.288 0.000 1.255 89 F CB -0.260 38.836 39.000 0.159 0.000 0.997 89 F HN 0.635 nan 8.300 nan 0.000 0.479 90 E N 0.205 120.549 120.200 0.240 0.000 2.265 90 E HA -0.215 4.136 4.350 0.001 0.000 0.196 90 E C 2.166 178.782 176.600 0.026 0.000 0.996 90 E CA 0.615 57.127 56.400 0.186 0.000 0.832 90 E CB -0.368 29.467 29.700 0.226 0.000 0.756 90 E HN 0.273 nan 8.360 nan 0.000 0.491 91 R N 0.273 120.709 120.500 -0.107 0.000 2.075 91 R HA -0.117 4.223 4.340 0.001 0.000 0.232 91 R C 1.917 178.039 176.300 -0.296 0.000 1.126 91 R CA 1.333 57.290 56.100 -0.237 0.000 0.963 91 R CB -0.828 29.253 30.300 -0.365 0.000 0.858 91 R HN 0.251 nan 8.270 nan 0.000 0.435 92 Y N -1.088 119.131 120.300 -0.135 0.000 2.242 92 Y HA -0.176 4.374 4.550 0.001 0.000 0.291 92 Y C 2.506 178.313 175.900 -0.153 0.000 1.137 92 Y CA 1.829 59.822 58.100 -0.179 0.000 1.181 92 Y CB -0.562 37.727 38.460 -0.286 0.000 0.989 92 Y HN 0.342 nan 8.280 nan 0.000 0.527 93 H N -0.160 118.773 119.070 -0.228 0.000 2.387 93 H HA -0.193 4.364 4.556 0.001 0.000 0.299 93 H C 2.179 177.558 175.328 0.085 0.000 1.090 93 H CA 1.164 57.148 56.048 -0.107 0.000 1.332 93 H CB -0.055 29.670 29.762 -0.062 0.000 1.386 93 H HN 0.358 nan 8.280 nan 0.000 0.516 94 L N 1.120 122.380 121.223 0.061 0.000 2.046 94 L HA -0.203 4.138 4.340 0.001 0.000 0.208 94 L C 2.373 179.309 176.870 0.109 0.000 1.077 94 L CA 1.571 56.451 54.840 0.066 0.000 0.747 94 L CB -0.345 41.723 42.059 0.016 0.000 0.896 94 L HN 0.296 nan 8.230 nan 0.000 0.432 95 Q N -0.938 118.902 119.800 0.067 0.000 2.124 95 Q HA -0.274 4.067 4.340 0.001 0.000 0.202 95 Q C 2.208 178.265 176.000 0.096 0.000 0.977 95 Q CA 1.836 57.688 55.803 0.082 0.000 0.850 95 Q CB -0.282 28.495 28.738 0.065 0.000 0.901 95 Q HN 0.685 nan 8.270 nan 0.000 0.429 96 Q N 0.127 119.963 119.800 0.060 0.000 2.002 96 Q HA -0.224 4.117 4.340 0.001 0.000 0.204 96 Q C 1.627 177.608 176.000 -0.031 0.000 0.988 96 Q CA 1.698 57.488 55.803 -0.022 0.000 0.843 96 Q CB -0.240 28.441 28.738 -0.095 0.000 0.908 96 Q HN 0.480 nan 8.270 nan 0.000 0.420 97 W N 0.723 122.045 121.300 0.037 0.000 2.363 97 W HA -0.134 4.527 4.660 0.001 0.000 0.296 97 W C 2.195 178.797 176.519 0.138 0.000 1.212 97 W CA 0.675 58.039 57.345 0.032 0.000 1.260 97 W CB -0.109 29.296 29.460 -0.092 0.000 1.131 97 W HN 0.213 nan 8.180 nan 0.000 0.530 98 L N -0.284 121.149 121.223 0.350 0.000 2.056 98 L HA -0.230 4.110 4.340 0.001 0.000 0.207 98 L C 2.130 179.195 176.870 0.326 0.000 1.078 98 L CA 1.530 56.586 54.840 0.358 0.000 0.749 98 L CB -0.928 41.285 42.059 0.256 0.000 0.901 98 L HN 0.045 nan 8.230 nan 0.000 0.433 99 N N -0.075 118.760 118.700 0.224 0.000 2.188 99 N HA -0.222 4.518 4.740 0.001 0.000 0.184 99 N C 1.752 177.355 175.510 0.155 0.000 1.018 99 N CA 0.913 54.062 53.050 0.166 0.000 0.858 99 N CB -0.143 38.408 38.487 0.106 0.000 0.989 99 N HN 0.193 nan 8.380 nan 0.000 0.426 100 F N 0.988 120.956 119.950 0.030 0.000 2.069 100 F HA -0.129 4.398 4.527 0.001 0.000 0.298 100 F C 1.843 177.674 175.800 0.051 0.000 1.113 100 F CA 1.486 59.487 58.000 0.003 0.000 1.214 100 F CB -0.268 38.675 39.000 -0.095 0.000 0.978 100 F HN 0.060 nan 8.300 nan 0.000 0.474 101 I N -0.657 120.074 120.570 0.268 0.000 2.226 101 I HA -0.329 3.842 4.170 0.001 0.000 0.245 101 I C 2.730 178.771 176.117 -0.127 0.000 1.100 101 I CA 1.574 62.861 61.300 -0.021 0.000 1.374 101 I CB -0.783 37.051 38.000 -0.275 0.000 1.057 101 I HN 0.264 nan 8.210 nan 0.000 0.413 102 S N 0.384 116.125 115.700 0.068 0.000 2.345 102 S HA -0.174 4.297 4.470 0.001 0.000 0.220 102 S C 2.236 176.851 174.600 0.024 0.000 1.031 102 S CA 1.926 60.223 58.200 0.161 0.000 0.996 102 S CB -0.326 63.028 63.200 0.257 0.000 0.882 102 S HN 0.568 nan 8.310 nan 0.000 0.445 103 S N 0.244 115.929 115.700 -0.026 0.000 2.439 103 S HA 0.181 4.651 4.470 0.001 0.000 0.224 103 S C 1.570 176.099 174.600 -0.120 0.000 1.029 103 S CA 0.345 58.510 58.200 -0.059 0.000 0.946 103 S CB -0.314 62.858 63.200 -0.047 0.000 0.797 103 S HN 0.497 nan 8.310 nan 0.000 0.504 104 E N 0.813 120.842 120.200 -0.285 0.000 2.364 104 E HA 0.351 4.701 4.350 0.001 0.000 0.196 104 E C 1.695 178.117 176.600 -0.297 0.000 0.990 104 E CA 0.253 56.389 56.400 -0.439 0.000 0.886 104 E CB 0.123 29.175 29.700 -1.079 0.000 0.866 104 E HN 0.512 nan 8.360 nan 0.000 0.493 105 L N -1.081 120.042 121.223 -0.166 0.000 2.675 105 L HA 0.155 4.496 4.340 0.001 0.000 0.178 105 L C 2.524 179.587 176.870 0.323 0.000 1.135 105 L CA 0.129 55.004 54.840 0.058 0.000 0.855 105 L CB -0.597 41.472 42.059 0.017 0.000 1.235 105 L HN 0.092 nan 8.230 nan 0.000 0.499 106 H N 1.096 120.235 119.070 0.115 0.000 2.289 106 H HA -0.174 4.382 4.556 0.001 0.000 0.296 106 H C 1.835 177.368 175.328 0.341 0.000 1.091 106 H CA 1.535 57.748 56.048 0.276 0.000 1.274 106 H CB 0.421 30.286 29.762 0.172 0.000 1.364 106 H HN -0.012 nan 8.280 nan 0.000 0.490 107 K N 0.285 120.887 120.400 0.338 0.000 2.362 107 K HA -0.018 4.303 4.320 0.001 0.000 0.200 107 K C 2.197 178.932 176.600 0.225 0.000 1.046 107 K CA 0.720 57.133 56.287 0.210 0.000 0.952 107 K CB 0.144 32.683 32.500 0.066 0.000 0.753 107 K HN 0.259 nan 8.250 nan 0.000 0.466 108 S N 0.147 115.981 115.700 0.224 0.000 2.446 108 S HA 0.071 4.542 4.470 0.001 0.000 0.225 108 S C 1.543 176.211 174.600 0.112 0.000 1.016 108 S CA 0.249 58.529 58.200 0.133 0.000 0.943 108 S CB -0.118 63.108 63.200 0.044 0.000 0.786 108 S HN 0.194 nan 8.310 nan 0.000 0.508 109 F N 2.138 122.220 119.950 0.220 0.000 2.293 109 F HA -0.061 4.466 4.527 0.001 0.000 0.300 109 F C 2.603 178.554 175.800 0.251 0.000 1.086 109 F CA 0.688 58.861 58.000 0.288 0.000 1.375 109 F CB -0.410 38.935 39.000 0.576 0.000 1.045 109 F HN 0.098 nan 8.300 nan 0.000 0.516 110 S N 0.505 116.423 115.700 0.363 0.000 2.365 110 S HA -0.177 4.294 4.470 0.001 0.000 0.225 110 S C -0.412 174.189 174.600 0.001 0.000 1.039 110 S CA 1.772 60.085 58.200 0.189 0.000 1.033 110 S CB -1.397 61.890 63.200 0.145 0.000 0.887 110 S HN 0.235 nan 8.310 nan 0.000 0.447 111 P HA 0.032 nan 4.420 nan 0.000 0.221 111 P C 1.131 178.184 177.300 -0.411 0.000 1.150 111 P CA 0.727 63.452 63.100 -0.625 0.000 0.800 111 P CB -0.145 30.827 31.700 -1.214 0.000 0.787 112 L N -2.690 118.381 121.223 -0.254 0.000 2.201 112 L HA -0.072 4.268 4.340 0.001 0.000 0.212 112 L C 1.647 178.317 176.870 -0.333 0.000 1.105 112 L CA 1.166 55.833 54.840 -0.288 0.000 0.775 112 L CB -0.780 41.083 42.059 -0.327 0.000 0.913 112 L HN -0.075 nan 8.230 nan 0.000 0.440 113 F N -0.681 119.182 119.950 -0.144 0.000 2.773 113 F HA 0.085 4.612 4.527 0.001 0.000 0.304 113 F C 0.979 176.690 175.800 -0.148 0.000 1.129 113 F CA -0.226 57.686 58.000 -0.146 0.000 1.378 113 F CB -0.149 38.726 39.000 -0.209 0.000 1.095 113 F HN 0.041 nan 8.300 nan 0.000 0.565 114 N N 1.426 120.090 118.700 -0.059 0.000 2.437 114 N HA 0.189 4.930 4.740 0.001 0.000 0.259 114 N C -1.625 173.830 175.510 -0.093 0.000 0.983 114 N CA -2.586 50.409 53.050 -0.091 0.000 0.937 114 N CB 1.492 39.869 38.487 -0.183 0.000 1.122 114 N HN -0.201 nan 8.380 nan 0.000 0.499 115 P HA -0.117 nan 4.420 nan 0.000 0.215 115 P C 0.545 177.829 177.300 -0.026 0.000 1.153 115 P CA 1.071 64.150 63.100 -0.035 0.000 0.853 115 P CB 0.161 31.852 31.700 -0.015 0.000 0.788 116 A N -0.586 122.224 122.820 -0.016 0.000 2.235 116 A HA 0.088 4.408 4.320 0.001 0.000 0.208 116 A C 1.222 178.830 177.584 0.040 0.000 1.172 116 A CA 0.225 52.273 52.037 0.017 0.000 0.786 116 A CB -0.879 18.141 19.000 0.034 0.000 0.804 116 A HN 0.142 nan 8.150 nan 0.000 0.479 117 S N 1.526 117.210 115.700 -0.028 0.000 2.528 117 S HA 0.340 4.810 4.470 0.001 0.000 0.277 117 S C 0.733 175.375 174.600 0.070 0.000 1.297 117 S CA -0.125 58.067 58.200 -0.014 0.000 1.052 117 S CB 0.715 63.696 63.200 -0.364 0.000 0.917 117 S HN 0.648 nan 8.310 nan 0.000 0.492 118 S N 2.514 118.336 115.700 0.205 0.000 2.579 118 S HA 0.141 4.611 4.470 0.001 0.000 0.275 118 S C 0.383 175.059 174.600 0.127 0.000 1.345 118 S CA -0.655 57.635 58.200 0.150 0.000 1.031 118 S CB 0.445 63.742 63.200 0.162 0.000 0.892 118 S HN 0.601 nan 8.310 nan 0.000 0.529 119 D N 0.916 121.361 120.400 0.074 0.000 2.309 119 D HA -0.059 4.582 4.640 0.001 0.000 0.212 119 D C 1.768 178.113 176.300 0.074 0.000 0.968 119 D CA 0.876 54.907 54.000 0.051 0.000 0.882 119 D CB -0.021 40.795 40.800 0.028 0.000 0.918 119 D HN 0.623 nan 8.370 nan 0.000 0.503 120 E N -0.251 120.009 120.200 0.100 0.000 2.046 120 E HA -0.152 4.199 4.350 0.001 0.000 0.190 120 E C 2.019 178.722 176.600 0.171 0.000 0.982 120 E CA 0.404 56.864 56.400 0.101 0.000 0.800 120 E CB -0.562 29.182 29.700 0.074 0.000 0.756 120 E HN 0.395 nan 8.360 nan 0.000 0.449 121 W N 2.723 124.019 121.300 -0.007 0.000 2.335 121 W HA -0.174 4.487 4.660 0.001 0.000 0.311 121 W C 1.855 178.365 176.519 -0.014 0.000 1.213 121 W CA 1.620 58.961 57.345 -0.007 0.000 1.274 121 W CB -0.376 29.084 29.460 -0.001 0.000 1.148 121 W HN 0.018 nan 8.180 nan 0.000 0.498 122 K N -0.418 120.079 120.400 0.161 0.000 2.097 122 K HA -0.170 4.151 4.320 0.001 0.000 0.206 122 K C 1.803 178.414 176.600 0.018 0.000 1.049 122 K CA 1.492 57.776 56.287 -0.005 0.000 0.933 122 K CB -0.429 32.032 32.500 -0.066 0.000 0.717 122 K HN 0.072 nan 8.250 nan 0.000 0.442 123 N N 0.807 119.536 118.700 0.049 0.000 2.188 123 N HA -0.097 4.644 4.740 0.001 0.000 0.184 123 N C 1.749 177.286 175.510 0.045 0.000 1.018 123 N CA 1.226 54.296 53.050 0.034 0.000 0.858 123 N CB -0.115 38.392 38.487 0.034 0.000 0.989 123 N HN 0.179 nan 8.380 nan 0.000 0.426 124 A N 0.829 123.697 122.820 0.081 0.000 1.873 124 A HA -0.060 4.261 4.320 0.001 0.000 0.215 124 A C 2.533 180.162 177.584 0.074 0.000 1.186 124 A CA 1.102 53.186 52.037 0.079 0.000 0.616 124 A CB -0.902 18.157 19.000 0.098 0.000 0.823 124 A HN 0.091 nan 8.150 nan 0.000 0.442 125 V N 0.055 120.031 119.914 0.104 0.000 2.392 125 V HA -0.264 3.856 4.120 0.001 0.000 0.249 125 V C 2.669 178.746 176.094 -0.028 0.000 1.059 125 V CA 2.286 64.619 62.300 0.055 0.000 1.051 125 V CB -0.710 31.150 31.823 0.063 0.000 0.658 125 V HN 0.539 nan 8.190 nan 0.000 0.455 126 R N -0.928 119.550 120.500 -0.037 0.000 2.148 126 R HA -0.190 4.151 4.340 0.001 0.000 0.227 126 R C 2.309 178.606 176.300 -0.005 0.000 1.103 126 R CA 1.350 57.417 56.100 -0.055 0.000 0.983 126 R CB -0.171 30.103 30.300 -0.043 0.000 0.874 126 R HN 0.432 nan 8.270 nan 0.000 0.451 127 Q N 0.060 119.870 119.800 0.017 0.000 2.096 127 Q HA -0.008 4.333 4.340 0.001 0.000 0.197 127 Q C 1.909 177.931 176.000 0.038 0.000 0.964 127 Q CA 1.747 57.572 55.803 0.037 0.000 0.838 127 Q CB 0.145 28.905 28.738 0.037 0.000 0.906 127 Q HN 0.125 nan 8.270 nan 0.000 0.444 128 S N 0.275 115.989 115.700 0.023 0.000 2.368 128 S HA -0.125 4.345 4.470 0.001 0.000 0.225 128 S C 1.849 176.447 174.600 -0.003 0.000 1.030 128 S CA 1.124 59.332 58.200 0.014 0.000 0.999 128 S CB -0.379 62.827 63.200 0.010 0.000 0.844 128 S HN 0.338 nan 8.310 nan 0.000 0.459 129 L N 1.970 123.173 121.223 -0.033 0.000 2.046 129 L HA -0.159 4.182 4.340 0.001 0.000 0.208 129 L C 2.669 179.512 176.870 -0.045 0.000 1.077 129 L CA 1.116 55.911 54.840 -0.074 0.000 0.747 129 L CB -0.643 41.312 42.059 -0.173 0.000 0.896 129 L HN 0.414 nan 8.230 nan 0.000 0.432 130 N N -0.403 118.333 118.700 0.060 0.000 2.094 130 N HA -0.193 4.548 4.740 0.001 0.000 0.191 130 N C 1.614 177.230 175.510 0.177 0.000 1.023 130 N CA 2.216 55.401 53.050 0.225 0.000 0.857 130 N CB 0.072 38.705 38.487 0.244 0.000 1.013 130 N HN 0.304 nan 8.380 nan 0.000 0.426 131 T N 0.410 115.026 114.554 0.104 0.000 2.770 131 T HA -0.038 4.313 4.350 0.001 0.000 0.263 131 T C 2.049 176.789 174.700 0.067 0.000 1.039 131 T CA 0.858 63.017 62.100 0.098 0.000 1.142 131 T CB -0.096 68.820 68.868 0.079 0.000 0.868 131 T HN 0.179 nan 8.240 nan 0.000 0.435 132 R N 0.702 121.227 120.500 0.041 0.000 2.075 132 R HA 0.156 4.497 4.340 0.001 0.000 0.232 132 R C 2.351 178.677 176.300 0.044 0.000 1.126 132 R CA 0.952 57.117 56.100 0.107 0.000 0.963 132 R CB -0.727 29.591 30.300 0.029 0.000 0.858 132 R HN 0.347 nan 8.270 nan 0.000 0.435 133 L N -0.900 120.201 121.223 -0.203 0.000 2.127 133 L HA -0.099 4.242 4.340 0.001 0.000 0.211 133 L C 2.349 178.782 176.870 -0.727 0.000 1.089 133 L CA 1.393 55.896 54.840 -0.563 0.000 0.757 133 L CB -0.828 40.583 42.059 -1.080 0.000 0.899 133 L HN 0.424 nan 8.230 nan 0.000 0.434 134 G N -0.733 107.807 108.800 -0.434 0.000 2.446 134 G HA2 -0.335 3.626 3.960 0.001 0.000 0.217 134 G HA3 -0.335 3.626 3.960 0.001 0.000 0.217 134 G C 1.493 176.384 174.900 -0.016 0.000 1.168 134 G CA 0.737 45.802 45.100 -0.058 0.000 0.771 134 G HN 0.403 nan 8.290 nan 0.000 0.551 135 Q N -0.012 119.799 119.800 0.019 0.000 2.096 135 Q HA -0.112 4.229 4.340 0.001 0.000 0.204 135 Q C 2.647 178.658 176.000 0.018 0.000 0.982 135 Q CA 1.791 57.624 55.803 0.050 0.000 0.850 135 Q CB -0.134 28.660 28.738 0.093 0.000 0.901 135 Q HN 0.364 nan 8.270 nan 0.000 0.422 136 V N 0.844 120.739 119.914 -0.032 0.000 2.453 136 V HA -0.195 3.926 4.120 0.001 0.000 0.247 136 V C 2.391 178.371 176.094 -0.190 0.000 1.048 136 V CA 1.526 63.750 62.300 -0.127 0.000 1.049 136 V CB -1.073 30.653 31.823 -0.162 0.000 0.672 136 V HN 0.483 nan 8.190 nan 0.000 0.457 137 A N 0.392 123.108 122.820 -0.173 0.000 1.902 137 A HA -0.215 4.106 4.320 0.001 0.000 0.217 137 A C 2.407 179.969 177.584 -0.037 0.000 1.181 137 A CA 1.746 53.732 52.037 -0.084 0.000 0.623 137 A CB -0.469 18.555 19.000 0.040 0.000 0.818 137 A HN 0.510 nan 8.150 nan 0.000 0.443 138 R N -1.108 119.390 120.500 -0.002 0.000 2.096 138 R HA -0.174 4.167 4.340 0.001 0.000 0.235 138 R C 2.442 178.741 176.300 -0.003 0.000 1.127 138 R CA 1.572 57.682 56.100 0.017 0.000 0.968 138 R CB -0.297 30.039 30.300 0.060 0.000 0.861 138 R HN 0.641 nan 8.270 nan 0.000 0.440 139 Q N 1.144 120.930 119.800 -0.023 0.000 2.124 139 Q HA -0.074 4.267 4.340 0.001 0.000 0.202 139 Q C 1.485 177.419 176.000 -0.110 0.000 0.977 139 Q CA 1.456 57.235 55.803 -0.040 0.000 0.850 139 Q CB 0.017 28.695 28.738 -0.100 0.000 0.901 139 Q HN 0.335 nan 8.270 nan 0.000 0.429 140 L N 0.026 121.148 121.223 -0.168 0.000 2.653 140 L HA 0.171 4.511 4.340 0.001 0.000 0.231 140 L C 1.661 178.448 176.870 -0.138 0.000 1.153 140 L CA 0.027 54.763 54.840 -0.173 0.000 0.933 140 L CB -0.002 41.913 42.059 -0.240 0.000 1.175 140 L HN 0.254 nan 8.230 nan 0.000 0.473 141 E N -0.344 119.753 120.200 -0.171 0.000 2.076 141 E HA -0.101 4.250 4.350 0.001 0.000 0.190 141 E C 1.189 177.520 176.600 -0.450 0.000 0.979 141 E CA 0.768 56.971 56.400 -0.329 0.000 0.807 141 E CB 0.362 29.787 29.700 -0.458 0.000 0.761 141 E HN 0.504 nan 8.360 nan 0.000 0.454 142 H N -1.748 117.317 119.070 -0.008 0.000 2.674 142 H HA 0.486 5.043 4.556 0.001 0.000 0.274 142 H C -0.572 174.748 175.328 -0.013 0.000 1.121 142 H CA 0.357 56.402 56.048 -0.004 0.000 1.132 142 H CB 1.194 30.961 29.762 0.008 0.000 1.606 142 H HN 0.016 nan 8.280 nan 0.000 0.558 143 A N 1.498 124.332 122.820 0.023 0.000 2.520 143 A HA 0.444 4.765 4.320 0.001 0.000 0.298 143 A C -1.975 175.549 177.584 -0.100 0.000 1.051 143 A CA -1.242 50.789 52.037 -0.009 0.000 0.690 143 A CB 1.995 21.010 19.000 0.025 0.000 1.281 143 A HN -0.149 nan 8.150 nan 0.000 0.402 144 P HA 0.019 nan 4.420 nan 0.000 0.222 144 P C -0.253 176.658 177.300 -0.649 0.000 1.153 144 P CA 1.392 64.215 63.100 -0.462 0.000 0.798 144 P CB 0.018 31.336 31.700 -0.636 0.000 0.796 145 Y N -2.831 117.494 120.300 0.042 0.000 2.634 145 Y HA 0.252 4.802 4.550 0.001 0.000 0.340 145 Y C 1.422 177.243 175.900 -0.133 0.000 1.058 145 Y CA -1.351 56.769 58.100 0.032 0.000 1.081 145 Y CB 0.325 38.802 38.460 0.028 0.000 1.295 145 Y HN -0.415 nan 8.280 nan 0.000 0.487 146 L N 0.815 121.974 121.223 -0.108 0.000 2.079 146 L HA -0.129 4.211 4.340 0.001 0.000 0.210 146 L C 1.406 178.056 176.870 -0.367 0.000 1.081 146 L CA 1.898 56.417 54.840 -0.535 0.000 0.752 146 L CB -0.760 40.768 42.059 -0.885 0.000 0.896 146 L HN 0.655 nan 8.230 nan 0.000 0.433 147 L N -2.183 118.952 121.223 -0.147 0.000 2.628 147 L HA 0.346 4.686 4.340 0.001 0.000 0.229 147 L C 1.173 178.096 176.870 0.089 0.000 1.137 147 L CA 0.366 55.192 54.840 -0.024 0.000 0.909 147 L CB -0.220 41.829 42.059 -0.017 0.000 1.137 147 L HN 0.438 nan 8.230 nan 0.000 0.470 148 G N 0.127 108.983 108.800 0.094 0.000 2.436 148 G HA2 -0.222 3.739 3.960 0.001 0.000 0.205 148 G HA3 -0.222 3.739 3.960 0.001 0.000 0.205 148 G C -0.025 174.976 174.900 0.169 0.000 1.188 148 G CA -0.008 45.162 45.100 0.117 0.000 1.267 148 G HN 0.067 nan 8.290 nan 0.000 0.536 149 D N 0.994 121.489 120.400 0.159 0.000 2.323 149 D HA 0.108 4.748 4.640 0.001 0.000 0.209 149 D C 1.095 177.548 176.300 0.255 0.000 0.973 149 D CA 0.991 55.110 54.000 0.198 0.000 0.874 149 D CB 0.510 41.379 40.800 0.115 0.000 0.930 149 D HN 0.284 nan 8.370 nan 0.000 0.521 150 Q N 1.221 121.104 119.800 0.139 0.000 2.314 150 Q HA 0.309 4.650 4.340 0.001 0.000 0.259 150 Q C -0.827 175.032 176.000 -0.236 0.000 0.951 150 Q CA -0.503 55.280 55.803 -0.033 0.000 0.909 150 Q CB 1.419 30.142 28.738 -0.024 0.000 1.236 150 Q HN 0.075 nan 8.270 nan 0.000 0.444 151 L N 3.469 124.289 121.223 -0.671 0.000 2.499 151 L HA 0.280 4.620 4.340 0.001 0.000 0.273 151 L C -0.461 176.204 176.870 -0.342 0.000 1.195 151 L CA 0.545 54.884 54.840 -0.835 0.000 0.882 151 L CB 0.350 41.823 42.059 -0.976 0.000 1.133 151 L HN 0.880 nan 8.230 nan 0.000 0.483 152 S N 2.788 118.357 115.700 -0.217 0.000 2.709 152 S HA 0.404 4.874 4.470 0.001 0.000 0.302 152 S C 0.964 175.524 174.600 -0.067 0.000 1.127 152 S CA -0.295 57.837 58.200 -0.114 0.000 0.905 152 S CB 1.286 64.446 63.200 -0.066 0.000 1.151 152 S HN 0.753 nan 8.310 nan 0.000 0.510 153 V N -1.294 118.598 119.914 -0.036 0.000 2.720 153 V HA 0.049 4.169 4.120 0.001 0.000 0.256 153 V C 2.442 178.585 176.094 0.081 0.000 1.082 153 V CA 1.803 64.104 62.300 0.002 0.000 1.101 153 V CB -2.039 29.778 31.823 -0.009 0.000 0.693 153 V HN 0.997 nan 8.190 nan 0.000 0.479 154 A N 0.761 123.633 122.820 0.087 0.000 1.930 154 A HA -0.186 4.135 4.320 0.001 0.000 0.217 154 A C 2.018 179.688 177.584 0.143 0.000 1.175 154 A CA 1.833 53.959 52.037 0.148 0.000 0.627 154 A CB -0.658 18.405 19.000 0.104 0.000 0.815 154 A HN 0.607 nan 8.150 nan 0.000 0.443 155 D N 0.088 120.565 120.400 0.128 0.000 2.117 155 D HA -0.111 4.530 4.640 0.001 0.000 0.198 155 D C 1.913 178.414 176.300 0.336 0.000 0.982 155 D CA 1.292 55.484 54.000 0.320 0.000 0.828 155 D CB -0.286 40.711 40.800 0.328 0.000 0.967 155 D HN 0.524 nan 8.370 nan 0.000 0.464 156 I N 0.576 121.239 120.570 0.155 0.000 2.163 156 I HA -0.314 3.857 4.170 0.001 0.000 0.243 156 I C 2.509 178.778 176.117 0.254 0.000 1.085 156 I CA 0.995 62.370 61.300 0.125 0.000 1.347 156 I CB -0.318 37.696 38.000 0.024 0.000 1.044 156 I HN -0.017 nan 8.210 nan 0.000 0.408 157 Y N 1.359 121.701 120.300 0.070 0.000 2.128 157 Y HA -0.272 4.279 4.550 0.001 0.000 0.284 157 Y C 2.347 178.248 175.900 0.003 0.000 1.154 157 Y CA 1.430 59.548 58.100 0.029 0.000 1.149 157 Y CB -0.739 37.749 38.460 0.048 0.000 0.976 157 Y HN 0.087 nan 8.280 nan 0.000 0.505 158 L N -0.196 121.085 121.223 0.097 0.000 2.012 158 L HA -0.224 4.116 4.340 0.001 0.000 0.210 158 L C 2.359 179.273 176.870 0.074 0.000 1.073 158 L CA 2.027 56.843 54.840 -0.040 0.000 0.748 158 L CB -1.452 40.548 42.059 -0.099 0.000 0.891 158 L HN 0.260 nan 8.230 nan 0.000 0.431 159 F N -0.997 119.065 119.950 0.186 0.000 2.161 159 F HA -0.212 4.316 4.527 0.001 0.000 0.300 159 F C 2.038 177.778 175.800 -0.101 0.000 1.089 159 F CA 1.916 59.991 58.000 0.125 0.000 1.282 159 F CB -0.321 38.688 39.000 0.014 0.000 1.010 159 F HN -0.050 nan 8.300 nan 0.000 0.485 160 V N -0.493 119.363 119.914 -0.097 0.000 2.323 160 V HA -0.251 3.870 4.120 0.001 0.000 0.244 160 V C 2.362 177.860 176.094 -0.993 0.000 1.041 160 V CA 1.554 63.626 62.300 -0.380 0.000 1.025 160 V CB -0.625 31.112 31.823 -0.143 0.000 0.656 160 V HN 0.260 nan 8.190 nan 0.000 0.451 161 V N 0.058 119.340 119.914 -1.054 0.000 2.295 161 V HA -0.271 3.850 4.120 0.001 0.000 0.246 161 V C 2.357 177.825 176.094 -1.043 0.000 1.049 161 V CA 2.011 63.412 62.300 -1.498 0.000 1.024 161 V CB -0.638 30.587 31.823 -0.997 0.000 0.648 161 V HN 0.440 nan 8.190 nan 0.000 0.447 162 L N 0.631 121.516 121.223 -0.564 0.000 2.079 162 L HA -0.134 4.206 4.340 0.001 0.000 0.210 162 L C 2.615 179.325 176.870 -0.267 0.000 1.081 162 L CA 1.700 56.366 54.840 -0.290 0.000 0.752 162 L CB -1.221 40.759 42.059 -0.131 0.000 0.896 162 L HN 0.504 nan 8.230 nan 0.000 0.433 163 G N -0.967 107.564 108.800 -0.449 0.000 2.501 163 G HA2 -0.243 3.718 3.960 0.001 0.000 0.220 163 G HA3 -0.243 3.718 3.960 0.001 0.000 0.220 163 G C 1.015 176.000 174.900 0.141 0.000 1.114 163 G CA 0.083 45.029 45.100 -0.257 0.000 0.757 163 G HN 0.359 nan 8.290 nan 0.000 0.559 164 W N 1.469 122.727 121.300 -0.071 0.000 2.800 164 W HA 0.078 4.739 4.660 0.001 0.000 0.249 164 W C 2.638 179.384 176.519 0.377 0.000 1.294 164 W CA 0.405 57.853 57.345 0.172 0.000 1.402 164 W CB -0.843 28.556 29.460 -0.102 0.000 1.126 164 W HN 0.331 nan 8.180 nan 0.000 0.652 165 S N 0.489 116.471 115.700 0.470 0.000 2.383 165 S HA -0.107 4.363 4.470 0.001 0.000 0.227 165 S C 2.106 176.849 174.600 0.239 0.000 1.026 165 S CA 1.275 59.750 58.200 0.457 0.000 0.981 165 S CB -0.835 62.581 63.200 0.361 0.000 0.818 165 S HN 0.055 nan 8.310 nan 0.000 0.472 166 A N 0.827 123.713 122.820 0.109 0.000 1.940 166 A HA -0.023 4.298 4.320 0.001 0.000 0.219 166 A C 1.952 179.425 177.584 -0.186 0.000 1.176 166 A CA 1.442 53.409 52.037 -0.117 0.000 0.631 166 A CB -1.065 17.744 19.000 -0.319 0.000 0.814 166 A HN 0.683 nan 8.150 nan 0.000 0.446 167 Y N -0.686 119.694 120.300 0.133 0.000 2.475 167 Y HA 0.062 4.612 4.550 0.001 0.000 0.289 167 Y C 1.797 177.668 175.900 -0.049 0.000 1.121 167 Y CA 1.056 59.208 58.100 0.087 0.000 1.257 167 Y CB 0.246 38.830 38.460 0.206 0.000 1.026 167 Y HN 0.228 nan 8.280 nan 0.000 0.555 168 V N -3.368 116.573 119.914 0.045 0.000 3.085 168 V HA 0.293 4.413 4.120 0.001 0.000 0.345 168 V C 0.098 176.161 176.094 -0.051 0.000 1.397 168 V CA -0.593 61.628 62.300 -0.133 0.000 1.165 168 V CB -0.676 30.937 31.823 -0.349 0.000 1.153 168 V HN 0.471 nan 8.190 nan 0.000 0.495 169 N N 0.412 119.108 118.700 -0.006 0.000 2.714 169 N HA -0.191 4.550 4.740 0.001 0.000 0.250 169 N C -0.054 175.466 175.510 0.017 0.000 1.117 169 N CA 1.057 54.103 53.050 -0.007 0.000 0.719 169 N CB -1.212 37.259 38.487 -0.027 0.000 1.081 169 N HN 0.625 nan 8.380 nan 0.000 0.557 170 I N 1.082 121.690 120.570 0.063 0.000 2.396 170 I HA 0.043 4.214 4.170 0.001 0.000 0.289 170 I C 0.696 176.891 176.117 0.131 0.000 1.056 170 I CA -0.160 61.203 61.300 0.105 0.000 1.365 170 I CB 0.679 38.767 38.000 0.147 0.000 1.407 170 I HN -0.077 nan 8.210 nan 0.000 0.509 171 D N 6.656 127.123 120.400 0.111 0.000 2.277 171 D HA 0.243 4.883 4.640 0.001 0.000 0.249 171 D C 0.351 176.752 176.300 0.169 0.000 1.134 171 D CA -0.061 53.989 54.000 0.084 0.000 0.863 171 D CB 1.232 42.033 40.800 0.001 0.000 1.143 171 D HN 0.380 nan 8.370 nan 0.000 0.458 172 L N 2.627 123.968 121.223 0.196 0.000 2.700 172 L HA 0.104 4.445 4.340 0.001 0.000 0.234 172 L C 1.920 178.880 176.870 0.149 0.000 1.156 172 L CA -0.164 54.891 54.840 0.358 0.000 0.946 172 L CB 0.042 42.306 42.059 0.342 0.000 1.216 172 L HN 0.271 nan 8.230 nan 0.000 0.493 173 S N 1.248 116.936 115.700 -0.020 0.000 2.383 173 S HA -0.086 4.385 4.470 0.001 0.000 0.229 173 S C -0.494 173.982 174.600 -0.206 0.000 1.030 173 S CA 1.340 59.488 58.200 -0.086 0.000 1.002 173 S CB -0.806 62.340 63.200 -0.091 0.000 0.829 173 S HN 0.384 nan 8.310 nan 0.000 0.467 174 P HA -0.015 nan 4.420 nan 0.000 0.230 174 P C -0.280 176.616 177.300 -0.674 0.000 1.158 174 P CA 0.723 63.395 63.100 -0.713 0.000 0.769 174 P CB 0.058 31.016 31.700 -1.236 0.000 0.807 175 W N 0.297 121.602 121.300 0.008 0.000 2.148 175 W HA 0.280 4.940 4.660 0.001 0.000 0.288 175 W C -1.977 174.544 176.519 0.003 0.000 0.920 175 W CA -1.991 55.356 57.345 0.003 0.000 1.904 175 W CB 0.545 30.010 29.460 0.009 0.000 2.083 175 W HN 0.066 nan 8.180 nan 0.000 0.398 176 P HA -0.229 nan 4.420 nan 0.000 0.218 176 P C 1.789 179.142 177.300 0.089 0.000 1.146 176 P CA 2.073 65.224 63.100 0.085 0.000 0.813 176 P CB -0.030 31.691 31.700 0.035 0.000 0.778 177 S N -0.827 114.926 115.700 0.089 0.000 2.447 177 S HA -0.055 4.416 4.470 0.001 0.000 0.233 177 S C 2.026 176.677 174.600 0.084 0.000 1.006 177 S CA 0.647 58.877 58.200 0.049 0.000 0.957 177 S CB -1.422 61.773 63.200 -0.009 0.000 0.773 177 S HN 0.100 nan 8.310 nan 0.000 0.507 178 L N 0.586 121.883 121.223 0.123 0.000 2.131 178 L HA 0.002 4.342 4.340 0.001 0.000 0.206 178 L C 3.020 180.015 176.870 0.208 0.000 1.087 178 L CA 1.086 56.005 54.840 0.131 0.000 0.767 178 L CB -0.606 41.514 42.059 0.101 0.000 0.917 178 L HN 0.357 nan 8.230 nan 0.000 0.441 179 Q N 0.071 119.973 119.800 0.170 0.000 2.124 179 Q HA -0.167 4.173 4.340 0.001 0.000 0.202 179 Q C 2.433 178.506 176.000 0.121 0.000 0.977 179 Q CA 1.597 57.482 55.803 0.137 0.000 0.850 179 Q CB -0.236 28.563 28.738 0.102 0.000 0.901 179 Q HN 0.534 nan 8.270 nan 0.000 0.429 180 A N 0.536 123.421 122.820 0.108 0.000 1.902 180 A HA -0.189 4.131 4.320 0.001 0.000 0.217 180 A C 1.866 179.503 177.584 0.089 0.000 1.181 180 A CA 1.116 53.196 52.037 0.071 0.000 0.623 180 A CB -0.767 18.258 19.000 0.041 0.000 0.818 180 A HN 0.488 nan 8.150 nan 0.000 0.443 181 F N 0.732 120.673 119.950 -0.015 0.000 2.134 181 F HA -0.212 4.316 4.527 0.001 0.000 0.299 181 F C 2.422 178.277 175.800 0.091 0.000 1.097 181 F CA 2.211 60.204 58.000 -0.011 0.000 1.264 181 F CB -0.385 38.598 39.000 -0.029 0.000 1.001 181 F HN 0.302 nan 8.300 nan 0.000 0.479 182 Q N 0.076 119.989 119.800 0.188 0.000 2.096 182 Q HA -0.174 4.167 4.340 0.001 0.000 0.204 182 Q C 2.488 178.566 176.000 0.130 0.000 0.982 182 Q CA 1.538 57.459 55.803 0.198 0.000 0.850 182 Q CB -0.835 28.008 28.738 0.175 0.000 0.901 182 Q HN 0.626 nan 8.270 nan 0.000 0.422 183 G N 0.407 109.239 108.800 0.053 0.000 2.403 183 G HA2 -0.243 3.718 3.960 0.001 0.000 0.216 183 G HA3 -0.243 3.718 3.960 0.001 0.000 0.216 183 G C 1.373 176.241 174.900 -0.052 0.000 1.154 183 G CA 0.499 45.609 45.100 0.016 0.000 0.784 183 G HN 0.167 nan 8.290 nan 0.000 0.538 184 R N -0.323 120.116 120.500 -0.102 0.000 2.073 184 R HA -0.036 4.305 4.340 0.001 0.000 0.234 184 R C 2.561 178.748 176.300 -0.188 0.000 1.134 184 R CA 1.616 57.635 56.100 -0.136 0.000 0.952 184 R CB -0.294 29.894 30.300 -0.188 0.000 0.850 184 R HN 0.258 nan 8.270 nan 0.000 0.433 185 V N -0.747 118.954 119.914 -0.356 0.000 2.446 185 V HA 0.013 4.134 4.120 0.001 0.000 0.244 185 V C 2.209 177.926 176.094 -0.629 0.000 1.039 185 V CA 1.730 63.708 62.300 -0.537 0.000 1.045 185 V CB -0.455 30.863 31.823 -0.840 0.000 0.681 185 V HN 0.615 nan 8.190 nan 0.000 0.459 186 G N 0.218 108.733 108.800 -0.475 0.000 2.498 186 G HA2 -0.102 3.858 3.960 0.001 0.000 0.219 186 G HA3 -0.102 3.858 3.960 0.001 0.000 0.219 186 G C 1.417 176.225 174.900 -0.154 0.000 1.119 186 G CA 0.861 45.802 45.100 -0.266 0.000 0.766 186 G HN 0.600 nan 8.290 nan 0.000 0.552 187 G N -0.148 108.566 108.800 -0.144 0.000 2.880 187 G HA2 0.108 4.069 3.960 0.001 0.000 0.209 187 G HA3 0.108 4.069 3.960 0.001 0.000 0.209 187 G C 0.888 175.724 174.900 -0.108 0.000 1.157 187 G CA -0.644 44.400 45.100 -0.092 0.000 0.779 187 G HN 0.346 nan 8.290 nan 0.000 0.539 188 R N 0.818 121.220 120.500 -0.163 0.000 2.537 188 R HA 0.119 4.459 4.340 0.001 0.000 0.280 188 R C 1.188 177.412 176.300 -0.126 0.000 1.058 188 R CA -0.109 55.901 56.100 -0.150 0.000 1.057 188 R CB 1.017 31.196 30.300 -0.201 0.000 0.973 188 R HN 0.279 nan 8.270 nan 0.000 0.438 189 E N 2.833 122.978 120.200 -0.091 0.000 2.097 189 E HA -0.270 4.081 4.350 0.001 0.000 0.196 189 E C 1.522 178.077 176.600 -0.075 0.000 1.000 189 E CA 1.752 58.111 56.400 -0.069 0.000 0.804 189 E CB 0.093 29.762 29.700 -0.051 0.000 0.740 189 E HN 0.761 nan 8.360 nan 0.000 0.454 190 A N 0.392 123.158 122.820 -0.089 0.000 1.969 190 A HA -0.091 4.230 4.320 0.001 0.000 0.218 190 A C 2.369 179.876 177.584 -0.128 0.000 1.169 190 A CA 1.174 53.158 52.037 -0.087 0.000 0.635 190 A CB -0.411 18.539 19.000 -0.083 0.000 0.810 190 A HN 0.211 nan 8.150 nan 0.000 0.445 191 V N -0.048 119.762 119.914 -0.173 0.000 2.270 191 V HA -0.241 3.879 4.120 0.001 0.000 0.245 191 V C 2.698 178.718 176.094 -0.124 0.000 1.043 191 V CA 1.976 64.150 62.300 -0.209 0.000 1.014 191 V CB -0.734 30.860 31.823 -0.382 0.000 0.645 191 V HN 0.527 nan 8.190 nan 0.000 0.447 192 Q N -0.174 119.570 119.800 -0.094 0.000 2.170 192 Q HA -0.129 4.212 4.340 0.001 0.000 0.203 192 Q C 2.503 178.478 176.000 -0.043 0.000 0.976 192 Q CA 1.724 57.501 55.803 -0.043 0.000 0.858 192 Q CB -0.541 28.178 28.738 -0.032 0.000 0.907 192 Q HN 0.614 nan 8.270 nan 0.000 0.433 193 S N 0.911 116.576 115.700 -0.059 0.000 2.368 193 S HA -0.099 4.372 4.470 0.001 0.000 0.225 193 S C 1.976 176.530 174.600 -0.077 0.000 1.030 193 S CA 1.019 59.192 58.200 -0.045 0.000 0.999 193 S CB -0.128 63.055 63.200 -0.029 0.000 0.844 193 S HN 0.516 nan 8.310 nan 0.000 0.459 194 A N 1.265 123.974 122.820 -0.185 0.000 1.898 194 A HA 0.021 4.341 4.320 0.001 0.000 0.216 194 A C 1.987 179.422 177.584 -0.248 0.000 1.181 194 A CA 1.015 52.771 52.037 -0.469 0.000 0.620 194 A CB -0.622 17.949 19.000 -0.716 0.000 0.819 194 A HN 0.363 nan 8.150 nan 0.000 0.442 195 L N -0.266 120.897 121.223 -0.100 0.000 2.042 195 L HA -0.120 4.221 4.340 0.001 0.000 0.210 195 L C 2.515 179.402 176.870 0.027 0.000 1.076 195 L CA 1.958 56.800 54.840 0.005 0.000 0.749 195 L CB -0.988 41.100 42.059 0.048 0.000 0.893 195 L HN 0.427 nan 8.230 nan 0.000 0.432 196 R N -1.033 119.474 120.500 0.012 0.000 2.066 196 R HA -0.115 4.225 4.340 0.001 0.000 0.232 196 R C 2.145 178.473 176.300 0.046 0.000 1.131 196 R CA 1.319 57.436 56.100 0.028 0.000 0.955 196 R CB -0.257 30.051 30.300 0.014 0.000 0.851 196 R HN 0.364 nan 8.270 nan 0.000 0.432 197 A N 0.701 123.550 122.820 0.048 0.000 2.070 197 A HA -0.133 4.187 4.320 0.001 0.000 0.220 197 A C 1.468 179.134 177.584 0.136 0.000 1.159 197 A CA 1.257 53.350 52.037 0.093 0.000 0.656 197 A CB -0.198 18.895 19.000 0.156 0.000 0.800 197 A HN 0.415 nan 8.150 nan 0.000 0.453 198 E N -1.393 118.898 120.200 0.151 0.000 2.479 198 E HA 0.235 4.586 4.350 0.001 0.000 0.193 198 E C 0.954 177.658 176.600 0.175 0.000 1.049 198 E CA 0.255 56.792 56.400 0.228 0.000 0.870 198 E CB -0.038 29.818 29.700 0.259 0.000 0.944 198 E HN 0.710 nan 8.360 nan 0.000 0.492 199 G N 1.771 110.641 108.800 0.116 0.000 2.160 199 G HA2 -0.274 3.687 3.960 0.001 0.000 0.244 199 G HA3 -0.274 3.687 3.960 0.001 0.000 0.244 199 G C 0.118 175.067 174.900 0.081 0.000 1.022 199 G CA 0.264 45.417 45.100 0.088 0.000 0.741 199 G HN 0.121 nan 8.290 nan 0.000 0.508 200 L N 0.000 121.275 121.223 0.086 0.000 2.949 200 L HA 0.000 4.341 4.340 0.001 0.000 0.249 200 L CA 0.000 54.895 54.840 0.092 0.000 0.813 200 L CB 0.000 42.122 42.059 0.105 0.000 0.961 200 L HN 0.000 nan 8.230 nan 0.000 0.502