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 3pas_1_D DATA FIRST_RESID 0 DATA SEQUENCE GXRQRDDSKR IAFLEATVRE VADHGFSATS VGKIAKAAGL SPATLYIYYE DATA SEQUENCE DKEQLLLATF YYVSDQVIDA ALDSFSRGKD LREGLRRQWH TLFRIGLERP DATA SEQUENCE ELFRYHETFT HSAWXTPEIQ ARNESRAANL LNAVDQGKQS GLIKPVPFPL DATA SEQUENCE LETFXFRPIY HLVQRCLQGS FEGTDEHIEL AFNXAWDAVA DR 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 0 G C 0.000 174.910 174.900 0.017 0.000 0.946 0 G CA 0.000 45.107 45.100 0.012 0.000 0.502 3 Q N 1.249 121.064 119.800 0.026 0.000 2.083 3 Q HA 0.066 4.408 4.340 0.003 0.000 0.198 3 Q C 2.253 178.258 176.000 0.009 0.000 0.969 3 Q CA 1.836 57.648 55.803 0.016 0.000 0.838 3 Q CB -0.538 28.205 28.738 0.009 0.000 0.900 3 Q HN 0.729 nan 8.270 nan 0.000 0.436 4 R N 0.457 120.966 120.500 0.015 0.000 2.073 4 R HA -0.094 4.248 4.340 0.003 0.000 0.234 4 R C 2.050 178.354 176.300 0.005 0.000 1.134 4 R CA 1.356 57.458 56.100 0.005 0.000 0.952 4 R CB -0.310 30.002 30.300 0.021 0.000 0.850 4 R HN 0.545 nan 8.270 nan 0.000 0.433 5 D N 0.912 121.353 120.400 0.068 0.000 2.108 5 D HA -0.175 4.467 4.640 0.003 0.000 0.190 5 D C 1.529 177.852 176.300 0.039 0.000 0.995 5 D CA 1.495 55.581 54.000 0.143 0.000 0.834 5 D CB -0.543 40.382 40.800 0.207 0.000 0.967 5 D HN 0.121 nan 8.370 nan 0.000 0.446 6 D N -0.267 120.156 120.400 0.039 0.000 2.158 6 D HA -0.141 4.501 4.640 0.003 0.000 0.197 6 D C 2.154 178.431 176.300 -0.037 0.000 0.995 6 D CA 1.552 55.562 54.000 0.016 0.000 0.846 6 D CB -0.473 40.343 40.800 0.027 0.000 0.941 6 D HN 0.258 nan 8.370 nan 0.000 0.456 7 S N 0.234 115.898 115.700 -0.060 0.000 2.383 7 S HA -0.120 4.352 4.470 0.003 0.000 0.227 7 S C 1.747 176.232 174.600 -0.191 0.000 1.026 7 S CA 0.746 58.886 58.200 -0.101 0.000 0.981 7 S CB -0.125 63.025 63.200 -0.084 0.000 0.818 7 S HN 0.167 nan 8.310 nan 0.000 0.472 8 K N 0.920 121.164 120.400 -0.259 0.000 2.097 8 K HA 0.047 4.369 4.320 0.003 0.000 0.205 8 K C 2.668 179.063 176.600 -0.341 0.000 1.050 8 K CA 1.132 57.141 56.287 -0.463 0.000 0.938 8 K CB -0.183 31.945 32.500 -0.619 0.000 0.718 8 K HN 0.356 nan 8.250 nan 0.000 0.442 9 R N 0.625 121.036 120.500 -0.149 0.000 2.070 9 R HA -0.079 4.263 4.340 0.003 0.000 0.233 9 R C 2.297 178.583 176.300 -0.023 0.000 1.137 9 R CA 1.226 57.382 56.100 0.093 0.000 0.945 9 R CB -0.351 30.017 30.300 0.113 0.000 0.845 9 R HN 0.107 nan 8.270 nan 0.000 0.430 10 I N 1.019 121.515 120.570 -0.123 0.000 2.208 10 I HA -0.258 3.914 4.170 0.003 0.000 0.245 10 I C 2.554 178.548 176.117 -0.205 0.000 1.097 10 I CA 1.470 62.650 61.300 -0.200 0.000 1.363 10 I CB -1.528 36.414 38.000 -0.097 0.000 1.051 10 I HN 0.188 nan 8.210 nan 0.000 0.413 11 A N 0.635 123.316 122.820 -0.232 0.000 1.908 11 A HA -0.225 4.097 4.320 0.003 0.000 0.218 11 A C 2.164 179.593 177.584 -0.259 0.000 1.181 11 A CA 1.633 53.497 52.037 -0.288 0.000 0.627 11 A CB -0.971 17.768 19.000 -0.435 0.000 0.818 11 A HN 0.304 nan 8.150 nan 0.000 0.445 12 F N -0.174 119.675 119.950 -0.168 0.000 2.146 12 F HA -0.035 4.493 4.527 0.003 0.000 0.298 12 F C 2.124 177.761 175.800 -0.270 0.000 1.096 12 F CA 1.078 58.968 58.000 -0.183 0.000 1.275 12 F CB -0.662 38.267 39.000 -0.119 0.000 1.008 12 F HN 0.080 nan 8.300 nan 0.000 0.480 13 L N -0.565 120.561 121.223 -0.162 0.000 2.046 13 L HA -0.169 4.173 4.340 0.003 0.000 0.208 13 L C 2.492 179.198 176.870 -0.273 0.000 1.077 13 L CA 1.251 55.869 54.840 -0.370 0.000 0.747 13 L CB -0.593 40.986 42.059 -0.801 0.000 0.896 13 L HN 0.067 nan 8.230 nan 0.000 0.432 14 E N 0.203 120.282 120.200 -0.201 0.000 2.072 14 E HA -0.154 4.198 4.350 0.003 0.000 0.190 14 E C 2.334 178.894 176.600 -0.068 0.000 0.982 14 E CA 1.256 57.613 56.400 -0.072 0.000 0.803 14 E CB -0.137 29.540 29.700 -0.039 0.000 0.755 14 E HN 0.447 nan 8.360 nan 0.000 0.453 15 A N 0.979 123.754 122.820 -0.074 0.000 1.908 15 A HA -0.176 4.146 4.320 0.003 0.000 0.218 15 A C 2.438 180.001 177.584 -0.035 0.000 1.181 15 A CA 2.124 54.137 52.037 -0.041 0.000 0.627 15 A CB -0.864 18.120 19.000 -0.026 0.000 0.818 15 A HN 0.219 nan 8.150 nan 0.000 0.445 16 T N -0.423 114.087 114.554 -0.074 0.000 2.737 16 T HA -0.105 4.247 4.350 0.003 0.000 0.265 16 T C 1.897 176.530 174.700 -0.111 0.000 1.038 16 T CA 1.452 63.499 62.100 -0.088 0.000 1.144 16 T CB -0.521 68.251 68.868 -0.160 0.000 0.866 16 T HN 0.146 nan 8.240 nan 0.000 0.434 17 V N 1.767 121.546 119.914 -0.225 0.000 2.252 17 V HA -0.250 3.872 4.120 0.003 0.000 0.249 17 V C 2.750 178.849 176.094 0.007 0.000 1.056 17 V CA 1.764 63.953 62.300 -0.184 0.000 1.022 17 V CB -0.541 31.215 31.823 -0.112 0.000 0.641 17 V HN 0.400 nan 8.190 nan 0.000 0.445 18 R N -0.547 119.948 120.500 -0.008 0.000 2.062 18 R HA -0.121 4.221 4.340 0.003 0.000 0.231 18 R C 2.350 178.656 176.300 0.010 0.000 1.136 18 R CA 1.358 57.459 56.100 0.003 0.000 0.948 18 R CB -0.467 29.831 30.300 -0.003 0.000 0.845 18 R HN 0.539 nan 8.270 nan 0.000 0.430 19 E N 0.500 120.721 120.200 0.035 0.000 2.058 19 E HA -0.144 4.208 4.350 0.003 0.000 0.194 19 E C 2.175 178.812 176.600 0.061 0.000 0.997 19 E CA 1.198 57.654 56.400 0.093 0.000 0.801 19 E CB -0.204 29.552 29.700 0.093 0.000 0.746 19 E HN 0.118 nan 8.360 nan 0.000 0.450 20 V N 1.469 121.398 119.914 0.024 0.000 2.379 20 V HA -0.176 3.946 4.120 0.003 0.000 0.245 20 V C 2.469 178.498 176.094 -0.109 0.000 1.044 20 V CA 1.501 63.739 62.300 -0.103 0.000 1.036 20 V CB -0.863 30.850 31.823 -0.184 0.000 0.664 20 V HN 0.225 nan 8.190 nan 0.000 0.453 21 A N -0.115 122.714 122.820 0.016 0.000 1.917 21 A HA -0.294 4.028 4.320 0.003 0.000 0.219 21 A C 2.058 179.593 177.584 -0.082 0.000 1.182 21 A CA 2.281 54.324 52.037 0.010 0.000 0.633 21 A CB -0.573 18.464 19.000 0.062 0.000 0.819 21 A HN 0.544 nan 8.150 nan 0.000 0.448 22 D N -1.596 118.701 120.400 -0.171 0.000 2.110 22 D HA -0.051 4.591 4.640 0.003 0.000 0.202 22 D C 1.194 177.186 176.300 -0.514 0.000 0.975 22 D CA 1.487 55.233 54.000 -0.423 0.000 0.839 22 D CB -0.157 40.208 40.800 -0.726 0.000 0.996 22 D HN 0.744 nan 8.370 nan 0.000 0.464 23 H N -1.422 117.632 119.070 -0.026 0.000 3.058 23 H HA 0.451 5.008 4.556 0.003 0.000 0.266 23 H C 0.774 176.079 175.328 -0.039 0.000 1.135 23 H CA 0.179 56.214 56.048 -0.021 0.000 1.174 23 H CB 1.423 31.180 29.762 -0.009 0.000 1.581 23 H HN 0.174 nan 8.280 nan 0.000 0.553 24 G N 0.057 108.840 108.800 -0.029 0.000 2.707 24 G HA2 -0.274 3.688 3.960 0.003 0.000 0.686 24 G HA3 -0.274 3.688 3.960 0.003 0.000 0.686 24 G C -0.018 174.814 174.900 -0.115 0.000 1.315 24 G CA -0.387 44.651 45.100 -0.103 0.000 0.832 24 G HN 0.107 nan 8.290 nan 0.000 0.573 25 F N 0.978 120.951 119.950 0.037 0.000 2.113 25 F HA -0.002 4.527 4.527 0.003 0.000 0.297 25 F C 3.100 178.927 175.800 0.046 0.000 1.103 25 F CA 2.214 60.191 58.000 -0.038 0.000 1.248 25 F CB -0.689 38.241 39.000 -0.116 0.000 0.999 25 F HN 0.446 nan 8.300 nan 0.000 0.475 26 S N -0.023 115.867 115.700 0.316 0.000 2.368 26 S HA -0.169 4.303 4.470 0.003 0.000 0.225 26 S C 2.256 176.946 174.600 0.151 0.000 1.030 26 S CA 1.140 59.487 58.200 0.244 0.000 0.999 26 S CB -0.752 62.566 63.200 0.197 0.000 0.844 26 S HN 0.348 nan 8.310 nan 0.000 0.459 27 A N 0.754 123.643 122.820 0.115 0.000 2.119 27 A HA 0.091 4.413 4.320 0.003 0.000 0.216 27 A C 1.152 178.766 177.584 0.050 0.000 1.152 27 A CA 0.656 52.733 52.037 0.066 0.000 0.708 27 A CB -0.380 18.647 19.000 0.046 0.000 0.805 27 A HN 0.363 nan 8.150 nan 0.000 0.460 28 T N 2.303 116.900 114.554 0.072 0.000 2.855 28 T HA 0.364 4.715 4.350 0.003 0.000 0.290 28 T C 0.526 175.253 174.700 0.045 0.000 0.941 28 T CA 0.322 62.454 62.100 0.053 0.000 1.030 28 T CB 0.077 68.980 68.868 0.057 0.000 0.935 28 T HN 0.502 nan 8.240 nan 0.000 0.564 29 S N 2.286 118.004 115.700 0.030 0.000 2.669 29 S HA 0.321 4.793 4.470 0.003 0.000 0.270 29 S C 1.622 176.223 174.600 0.001 0.000 1.225 29 S CA -0.958 57.259 58.200 0.029 0.000 0.991 29 S CB 0.925 64.144 63.200 0.033 0.000 0.987 29 S HN 0.244 nan 8.310 nan 0.000 0.552 30 V N 1.802 121.706 119.914 -0.017 0.000 2.392 30 V HA -0.077 4.045 4.120 0.003 0.000 0.249 30 V C 2.641 178.704 176.094 -0.051 0.000 1.059 30 V CA 2.393 64.636 62.300 -0.095 0.000 1.051 30 V CB -1.671 30.038 31.823 -0.190 0.000 0.658 30 V HN 1.061 nan 8.190 nan 0.000 0.455 31 G N -0.422 108.378 108.800 0.000 0.000 2.402 31 G HA2 -0.213 3.749 3.960 0.003 0.000 0.216 31 G HA3 -0.213 3.749 3.960 0.003 0.000 0.216 31 G C 1.664 176.574 174.900 0.017 0.000 1.162 31 G CA 0.671 45.782 45.100 0.019 0.000 0.777 31 G HN 0.469 nan 8.290 nan 0.000 0.539 32 K N -0.122 120.284 120.400 0.010 0.000 2.097 32 K HA 0.091 4.413 4.320 0.003 0.000 0.205 32 K C 2.432 179.044 176.600 0.019 0.000 1.050 32 K CA 0.692 56.983 56.287 0.007 0.000 0.938 32 K CB -0.201 32.295 32.500 -0.006 0.000 0.718 32 K HN 0.316 nan 8.250 nan 0.000 0.442 33 I N 1.221 121.803 120.570 0.019 0.000 2.142 33 I HA -0.303 3.869 4.170 0.003 0.000 0.240 33 I C 2.558 178.725 176.117 0.083 0.000 1.078 33 I CA 1.262 62.584 61.300 0.036 0.000 1.343 33 I CB -0.450 37.555 38.000 0.008 0.000 1.046 33 I HN 0.144 nan 8.210 nan 0.000 0.405 34 A N 0.499 123.378 122.820 0.098 0.000 1.908 34 A HA -0.287 4.035 4.320 0.003 0.000 0.218 34 A C 2.374 180.000 177.584 0.070 0.000 1.181 34 A CA 2.077 54.217 52.037 0.172 0.000 0.627 34 A CB -0.568 18.517 19.000 0.142 0.000 0.818 34 A HN 0.359 nan 8.150 nan 0.000 0.445 35 K N -0.519 119.904 120.400 0.037 0.000 2.026 35 K HA -0.051 4.271 4.320 0.003 0.000 0.208 35 K C 2.162 178.758 176.600 -0.007 0.000 1.048 35 K CA 1.142 57.435 56.287 0.011 0.000 0.929 35 K CB -0.342 32.164 32.500 0.010 0.000 0.713 35 K HN 0.368 nan 8.250 nan 0.000 0.439 36 A N 0.669 123.489 122.820 -0.000 0.000 2.024 36 A HA -0.123 4.199 4.320 0.003 0.000 0.220 36 A C 2.098 179.653 177.584 -0.049 0.000 1.164 36 A CA 1.905 53.935 52.037 -0.012 0.000 0.643 36 A CB -0.567 18.436 19.000 0.006 0.000 0.806 36 A HN 0.468 nan 8.150 nan 0.000 0.451 37 A N -1.948 120.828 122.820 -0.073 0.000 2.178 37 A HA 0.419 4.741 4.320 0.003 0.000 0.211 37 A C 1.794 179.251 177.584 -0.211 0.000 1.157 37 A CA 1.155 53.078 52.037 -0.189 0.000 0.780 37 A CB -0.792 18.004 19.000 -0.340 0.000 0.828 37 A HN 1.885 nan 8.150 nan 0.000 0.476 38 G N -1.128 107.597 108.800 -0.125 0.000 2.176 38 G HA2 -0.204 3.758 3.960 0.003 0.000 0.252 38 G HA3 -0.204 3.758 3.960 0.003 0.000 0.252 38 G C -0.080 174.752 174.900 -0.114 0.000 1.024 38 G CA 0.715 45.752 45.100 -0.105 0.000 0.755 38 G HN 0.522 nan 8.290 nan 0.000 0.507 39 L N -0.465 120.697 121.223 -0.102 0.000 2.322 39 L HA 0.778 5.120 4.340 0.003 0.000 0.252 39 L C 0.796 177.709 176.870 0.071 0.000 1.055 39 L CA -0.678 54.134 54.840 -0.047 0.000 0.849 39 L CB 2.024 43.976 42.059 -0.178 0.000 1.446 39 L HN 0.331 nan 8.230 nan 0.000 0.416 40 S N -1.057 114.716 115.700 0.121 0.000 2.616 40 S HA 0.417 4.888 4.470 0.003 0.000 0.277 40 S C -2.209 172.485 174.600 0.157 0.000 1.234 40 S CA -1.173 57.101 58.200 0.122 0.000 1.028 40 S CB 1.561 64.825 63.200 0.107 0.000 0.988 40 S HN 0.357 nan 8.310 nan 0.000 0.522 41 P HA -0.074 nan 4.420 nan 0.000 0.216 41 P C 1.648 179.031 177.300 0.138 0.000 1.150 41 P CA 1.913 65.056 63.100 0.071 0.000 0.837 41 P CB -0.264 31.493 31.700 0.095 0.000 0.786 42 A N -0.692 122.240 122.820 0.187 0.000 1.892 42 A HA -0.256 4.065 4.320 0.003 0.000 0.218 42 A C 2.263 179.975 177.584 0.214 0.000 1.188 42 A CA 2.783 54.947 52.037 0.213 0.000 0.631 42 A CB -1.968 17.121 19.000 0.149 0.000 0.822 42 A HN 0.188 nan 8.150 nan 0.000 0.447 43 T N -0.098 114.590 114.554 0.223 0.000 2.788 43 T HA -0.101 4.251 4.350 0.003 0.000 0.268 43 T C 1.835 176.721 174.700 0.309 0.000 1.044 43 T CA 1.297 63.592 62.100 0.324 0.000 1.139 43 T CB -0.367 68.721 68.868 0.366 0.000 0.867 43 T HN 0.406 nan 8.240 nan 0.000 0.454 44 L N -0.228 121.032 121.223 0.062 0.000 1.994 44 L HA -0.133 4.209 4.340 0.003 0.000 0.208 44 L C 2.144 178.870 176.870 -0.240 0.000 1.071 44 L CA 1.648 56.184 54.840 -0.506 0.000 0.745 44 L CB -0.363 41.339 42.059 -0.595 0.000 0.892 44 L HN 0.217 nan 8.230 nan 0.000 0.431 45 Y N -0.335 119.954 120.300 -0.018 0.000 2.497 45 Y HA -0.151 4.401 4.550 0.003 0.000 0.292 45 Y C 2.225 178.117 175.900 -0.012 0.000 1.137 45 Y CA 1.021 59.121 58.100 0.001 0.000 1.285 45 Y CB -0.448 38.017 38.460 0.009 0.000 0.991 45 Y HN 0.228 nan 8.280 nan 0.000 0.556 46 I N -2.115 118.543 120.570 0.147 0.000 2.617 46 I HA -0.261 3.911 4.170 0.003 0.000 0.256 46 I C 1.300 177.280 176.117 -0.227 0.000 1.167 46 I CA 1.150 62.443 61.300 -0.011 0.000 1.469 46 I CB -0.148 37.854 38.000 0.003 0.000 1.098 46 I HN 0.145 nan 8.210 nan 0.000 0.436 47 Y N -1.118 119.093 120.300 -0.149 0.000 2.476 47 Y HA 0.099 4.650 4.550 0.003 0.000 0.283 47 Y C -0.004 175.428 175.900 -0.781 0.000 1.109 47 Y CA 0.189 58.048 58.100 -0.401 0.000 1.246 47 Y CB 0.353 38.602 38.460 -0.351 0.000 1.068 47 Y HN -0.054 nan 8.280 nan 0.000 0.552 48 Y N -0.137 120.159 120.300 -0.007 0.000 2.425 48 Y HA 0.200 4.752 4.550 0.004 0.000 0.344 48 Y C 1.133 177.058 175.900 0.042 0.000 0.969 48 Y CA -1.715 56.373 58.100 -0.020 0.000 1.052 48 Y CB 1.399 39.791 38.460 -0.112 0.000 1.215 48 Y HN -0.101 nan 8.280 nan 0.000 0.451 49 E N 1.263 121.565 120.200 0.170 0.000 2.085 49 E HA -0.193 4.159 4.350 0.003 0.000 0.194 49 E C -0.481 176.260 176.600 0.236 0.000 0.994 49 E CA 1.998 58.487 56.400 0.149 0.000 0.801 49 E CB 0.308 30.070 29.700 0.102 0.000 0.743 49 E HN 0.870 nan 8.360 nan 0.000 0.453 50 D N -2.864 117.682 120.400 0.242 0.000 2.779 50 D HA 0.043 4.685 4.640 0.003 0.000 0.331 50 D C 0.132 176.523 176.300 0.151 0.000 1.331 50 D CA -0.686 53.479 54.000 0.275 0.000 0.866 50 D CB 0.319 41.236 40.800 0.194 0.000 1.409 50 D HN -0.103 nan 8.370 nan 0.000 0.486 51 K N -0.322 120.151 120.400 0.121 0.000 2.057 51 K HA -0.173 4.149 4.320 0.003 0.000 0.207 51 K C 1.477 178.060 176.600 -0.029 0.000 1.049 51 K CA 1.487 57.776 56.287 0.003 0.000 0.931 51 K CB -0.035 32.481 32.500 0.028 0.000 0.714 51 K HN 0.477 nan 8.250 nan 0.000 0.440 52 E N 0.062 120.296 120.200 0.057 0.000 2.065 52 E HA -0.256 4.096 4.350 0.003 0.000 0.201 52 E C 2.204 178.831 176.600 0.045 0.000 1.016 52 E CA 1.530 57.976 56.400 0.078 0.000 0.818 52 E CB 0.018 29.820 29.700 0.171 0.000 0.749 52 E HN 0.337 nan 8.360 nan 0.000 0.453 53 Q N 0.116 119.965 119.800 0.083 0.000 2.124 53 Q HA -0.142 4.200 4.340 0.003 0.000 0.202 53 Q C 2.234 178.265 176.000 0.052 0.000 0.977 53 Q CA 0.721 56.592 55.803 0.113 0.000 0.850 53 Q CB -0.421 28.424 28.738 0.179 0.000 0.901 53 Q HN 0.233 nan 8.270 nan 0.000 0.429 54 L N 0.244 121.410 121.223 -0.094 0.000 2.093 54 L HA -0.090 4.252 4.340 0.003 0.000 0.208 54 L C 2.006 178.732 176.870 -0.240 0.000 1.085 54 L CA 1.372 55.953 54.840 -0.433 0.000 0.755 54 L CB -0.602 41.099 42.059 -0.596 0.000 0.904 54 L HN 0.141 nan 8.230 nan 0.000 0.435 55 L N -1.461 119.692 121.223 -0.116 0.000 2.046 55 L HA -0.198 4.144 4.340 0.003 0.000 0.208 55 L C 2.459 179.387 176.870 0.096 0.000 1.077 55 L CA 0.899 55.763 54.840 0.040 0.000 0.747 55 L CB -0.751 41.206 42.059 -0.171 0.000 0.896 55 L HN 0.339 nan 8.230 nan 0.000 0.432 56 L N 0.446 121.668 121.223 -0.002 0.000 2.005 56 L HA -0.114 4.228 4.340 0.003 0.000 0.207 56 L C 2.714 179.452 176.870 -0.219 0.000 1.072 56 L CA 2.058 56.792 54.840 -0.177 0.000 0.744 56 L CB -0.895 41.111 42.059 -0.089 0.000 0.895 56 L HN 0.137 nan 8.230 nan 0.000 0.433 57 A N -1.460 121.342 122.820 -0.031 0.000 1.927 57 A HA -0.282 4.040 4.320 0.003 0.000 0.220 57 A C 2.272 179.883 177.584 0.044 0.000 1.185 57 A CA 2.661 54.752 52.037 0.089 0.000 0.639 57 A CB -1.368 17.724 19.000 0.154 0.000 0.820 57 A HN 0.558 nan 8.150 nan 0.000 0.451 58 T N -1.128 113.386 114.554 -0.068 0.000 2.777 58 T HA -0.103 4.249 4.350 0.003 0.000 0.266 58 T C 1.591 176.290 174.700 -0.001 0.000 1.040 58 T CA 1.429 63.461 62.100 -0.114 0.000 1.141 58 T CB -0.372 68.287 68.868 -0.347 0.000 0.868 58 T HN 0.478 nan 8.240 nan 0.000 0.444 59 F N 1.196 121.063 119.950 -0.138 0.000 2.095 59 F HA -0.145 4.383 4.527 0.003 0.000 0.298 59 F C 1.937 177.694 175.800 -0.072 0.000 1.104 59 F CA 1.088 58.964 58.000 -0.205 0.000 1.232 59 F CB -0.501 37.867 39.000 -1.054 0.000 0.987 59 F HN 0.126 nan 8.300 nan 0.000 0.475 60 Y N -1.054 119.228 120.300 -0.030 0.000 2.224 60 Y HA -0.226 4.326 4.550 0.004 0.000 0.289 60 Y C 2.378 178.256 175.900 -0.037 0.000 1.146 60 Y CA 1.231 59.287 58.100 -0.074 0.000 1.182 60 Y CB -1.752 36.736 38.460 0.046 0.000 0.983 60 Y HN 0.310 nan 8.280 nan 0.000 0.524 61 Y N -0.020 120.314 120.300 0.057 0.000 2.181 61 Y HA -0.210 4.341 4.550 0.003 0.000 0.288 61 Y C 2.260 178.134 175.900 -0.043 0.000 1.146 61 Y CA 1.545 59.646 58.100 0.001 0.000 1.164 61 Y CB -0.548 37.900 38.460 -0.019 0.000 0.982 61 Y HN -0.105 nan 8.280 nan 0.000 0.515 62 V N -0.793 119.070 119.914 -0.086 0.000 2.323 62 V HA -0.244 3.878 4.120 0.003 0.000 0.244 62 V C 2.409 178.405 176.094 -0.163 0.000 1.041 62 V CA 2.052 64.262 62.300 -0.149 0.000 1.025 62 V CB -0.794 31.044 31.823 0.024 0.000 0.656 62 V HN 0.396 nan 8.190 nan 0.000 0.451 63 S N -0.027 115.535 115.700 -0.229 0.000 2.368 63 S HA -0.208 4.264 4.470 0.003 0.000 0.225 63 S C 1.719 176.230 174.600 -0.149 0.000 1.030 63 S CA 1.587 59.645 58.200 -0.238 0.000 0.999 63 S CB -0.406 62.566 63.200 -0.380 0.000 0.844 63 S HN 0.604 nan 8.310 nan 0.000 0.459 64 D N 1.476 121.810 120.400 -0.110 0.000 2.097 64 D HA -0.105 4.537 4.640 0.003 0.000 0.195 64 D C 2.207 178.447 176.300 -0.099 0.000 0.989 64 D CA 1.056 55.004 54.000 -0.086 0.000 0.827 64 D CB -0.462 40.308 40.800 -0.049 0.000 0.966 64 D HN 0.431 nan 8.370 nan 0.000 0.456 65 Q N -0.000 119.713 119.800 -0.145 0.000 2.077 65 Q HA -0.135 4.207 4.340 0.003 0.000 0.206 65 Q C 2.312 178.262 176.000 -0.084 0.000 0.989 65 Q CA 1.220 56.940 55.803 -0.139 0.000 0.853 65 Q CB -0.013 28.593 28.738 -0.220 0.000 0.907 65 Q HN 0.189 nan 8.270 nan 0.000 0.418 66 V N 0.469 120.333 119.914 -0.083 0.000 2.407 66 V HA -0.199 3.923 4.120 0.003 0.000 0.245 66 V C 2.108 178.165 176.094 -0.063 0.000 1.041 66 V CA 1.250 63.522 62.300 -0.045 0.000 1.040 66 V CB -0.381 31.413 31.823 -0.049 0.000 0.671 66 V HN 0.331 nan 8.190 nan 0.000 0.455 67 I N 0.522 121.034 120.570 -0.097 0.000 2.226 67 I HA -0.242 3.930 4.170 0.003 0.000 0.245 67 I C 2.217 178.308 176.117 -0.043 0.000 1.100 67 I CA 1.646 62.892 61.300 -0.090 0.000 1.374 67 I CB -0.438 37.503 38.000 -0.098 0.000 1.057 67 I HN 0.327 nan 8.210 nan 0.000 0.413 68 D N 0.954 121.333 120.400 -0.036 0.000 2.144 68 D HA -0.095 4.547 4.640 0.003 0.000 0.200 68 D C 2.244 178.552 176.300 0.012 0.000 0.978 68 D CA 1.407 55.400 54.000 -0.012 0.000 0.833 68 D CB -0.173 40.616 40.800 -0.020 0.000 0.961 68 D HN 0.327 nan 8.370 nan 0.000 0.470 69 A N 1.007 123.833 122.820 0.010 0.000 1.898 69 A HA 0.008 4.330 4.320 0.003 0.000 0.216 69 A C 2.294 179.919 177.584 0.068 0.000 1.181 69 A CA 2.037 54.095 52.037 0.034 0.000 0.620 69 A CB -0.712 18.305 19.000 0.028 0.000 0.819 69 A HN 0.222 nan 8.150 nan 0.000 0.442 70 A N -0.255 122.605 122.820 0.066 0.000 1.902 70 A HA -0.031 4.291 4.320 0.003 0.000 0.217 70 A C 2.169 179.840 177.584 0.146 0.000 1.181 70 A CA 1.479 53.581 52.037 0.108 0.000 0.623 70 A CB -0.617 18.419 19.000 0.059 0.000 0.818 70 A HN 0.461 nan 8.150 nan 0.000 0.443 71 L N -0.426 120.854 121.223 0.095 0.000 2.083 71 L HA -0.190 4.152 4.340 0.003 0.000 0.209 71 L C 2.499 179.477 176.870 0.180 0.000 1.083 71 L CA 1.629 56.552 54.840 0.139 0.000 0.752 71 L CB -0.500 41.602 42.059 0.071 0.000 0.899 71 L HN 0.496 nan 8.230 nan 0.000 0.433 72 D N -0.618 119.852 120.400 0.117 0.000 2.097 72 D HA -0.209 4.433 4.640 0.003 0.000 0.195 72 D C 2.278 178.641 176.300 0.105 0.000 0.989 72 D CA 1.703 55.759 54.000 0.093 0.000 0.827 72 D CB 0.263 41.099 40.800 0.060 0.000 0.966 72 D HN 0.177 nan 8.370 nan 0.000 0.456 73 S N -0.965 114.810 115.700 0.125 0.000 2.356 73 S HA -0.169 4.303 4.470 0.003 0.000 0.223 73 S C 1.966 176.652 174.600 0.143 0.000 1.032 73 S CA 0.873 59.145 58.200 0.120 0.000 1.005 73 S CB -0.759 62.525 63.200 0.139 0.000 0.867 73 S HN 0.363 nan 8.310 nan 0.000 0.449 74 F N 2.907 122.903 119.950 0.077 0.000 2.120 74 F HA -0.145 4.384 4.527 0.003 0.000 0.300 74 F C 2.572 178.409 175.800 0.063 0.000 1.095 74 F CA 2.010 60.063 58.000 0.088 0.000 1.249 74 F CB -0.772 38.300 39.000 0.120 0.000 0.995 74 F HN 0.388 nan 8.300 nan 0.000 0.480 75 S N 0.049 115.805 115.700 0.094 0.000 2.469 75 S HA -0.180 4.291 4.470 0.003 0.000 0.238 75 S C 1.873 176.420 174.600 -0.089 0.000 0.998 75 S CA 0.926 59.122 58.200 -0.007 0.000 0.957 75 S CB -0.702 62.547 63.200 0.082 0.000 0.764 75 S HN 0.555 nan 8.310 nan 0.000 0.514 76 R N 1.125 121.578 120.500 -0.079 0.000 2.299 76 R HA 0.233 4.575 4.340 0.003 0.000 0.197 76 R C 1.171 177.397 176.300 -0.123 0.000 0.971 76 R CA 0.352 56.405 56.100 -0.077 0.000 1.030 76 R CB -0.192 30.083 30.300 -0.042 0.000 0.932 76 R HN 0.478 nan 8.270 nan 0.000 0.477 77 G N 1.172 109.846 108.800 -0.210 0.000 2.415 77 G HA2 0.070 4.032 3.960 0.003 0.000 0.269 77 G HA3 0.070 4.032 3.960 0.003 0.000 0.269 77 G C 0.414 175.201 174.900 -0.189 0.000 1.209 77 G CA -0.602 44.368 45.100 -0.217 0.000 0.835 77 G HN 0.222 nan 8.290 nan 0.000 0.534 78 K N 0.005 120.324 120.400 -0.135 0.000 2.288 78 K HA 0.080 4.402 4.320 0.003 0.000 0.201 78 K C 0.145 176.692 176.600 -0.089 0.000 1.048 78 K CA 1.165 57.394 56.287 -0.098 0.000 0.956 78 K CB 0.043 32.499 32.500 -0.073 0.000 0.746 78 K HN 0.587 nan 8.250 nan 0.000 0.461 79 D N -1.329 119.007 120.400 -0.107 0.000 2.744 79 D HA 0.068 4.710 4.640 0.003 0.000 0.304 79 D C 0.446 176.703 176.300 -0.073 0.000 1.179 79 D CA -0.902 53.058 54.000 -0.066 0.000 1.024 79 D CB 0.384 41.162 40.800 -0.037 0.000 1.453 79 D HN -0.101 nan 8.370 nan 0.000 0.529 80 L N 0.245 121.493 121.223 0.043 0.000 2.017 80 L HA 0.048 4.390 4.340 0.003 0.000 0.208 80 L C 2.338 179.301 176.870 0.156 0.000 1.073 80 L CA 1.843 56.791 54.840 0.181 0.000 0.745 80 L CB -0.577 41.679 42.059 0.329 0.000 0.894 80 L HN 0.625 nan 8.230 nan 0.000 0.432 81 R N -0.759 119.706 120.500 -0.060 0.000 2.091 81 R HA -0.244 4.098 4.340 0.003 0.000 0.238 81 R C 2.287 178.483 176.300 -0.174 0.000 1.136 81 R CA 1.801 57.670 56.100 -0.385 0.000 0.959 81 R CB -0.230 29.490 30.300 -0.967 0.000 0.856 81 R HN 0.473 nan 8.270 nan 0.000 0.437 82 E N -0.454 119.638 120.200 -0.181 0.000 2.106 82 E HA -0.073 4.279 4.350 0.003 0.000 0.192 82 E C 1.747 178.246 176.600 -0.168 0.000 0.984 82 E CA 1.631 57.920 56.400 -0.186 0.000 0.806 82 E CB -0.517 29.084 29.700 -0.165 0.000 0.750 82 E HN 0.460 nan 8.360 nan 0.000 0.458 83 G N 0.803 109.485 108.800 -0.196 0.000 2.446 83 G HA2 -0.245 3.717 3.960 0.003 0.000 0.217 83 G HA3 -0.245 3.717 3.960 0.003 0.000 0.217 83 G C 1.595 176.635 174.900 0.232 0.000 1.168 83 G CA 0.991 45.922 45.100 -0.282 0.000 0.771 83 G HN 0.313 nan 8.290 nan 0.000 0.551 84 L N -0.311 121.154 121.223 0.403 0.000 2.093 84 L HA -0.008 4.334 4.340 0.003 0.000 0.208 84 L C 2.941 179.874 176.870 0.105 0.000 1.085 84 L CA 1.080 56.235 54.840 0.526 0.000 0.755 84 L CB -0.358 42.120 42.059 0.699 0.000 0.904 84 L HN 0.201 nan 8.230 nan 0.000 0.435 85 R N 0.405 120.611 120.500 -0.492 0.000 2.073 85 R HA -0.171 4.171 4.340 0.003 0.000 0.234 85 R C 2.498 178.681 176.300 -0.195 0.000 1.134 85 R CA 1.503 56.935 56.100 -1.113 0.000 0.952 85 R CB -0.066 29.661 30.300 -0.954 0.000 0.850 85 R HN 0.252 nan 8.270 nan 0.000 0.433 86 R N 0.041 120.506 120.500 -0.059 0.000 2.083 86 R HA -0.182 4.160 4.340 0.003 0.000 0.237 86 R C 2.518 178.943 176.300 0.207 0.000 1.137 86 R CA 1.881 58.019 56.100 0.063 0.000 0.951 86 R CB -0.409 29.899 30.300 0.013 0.000 0.851 86 R HN 0.405 nan 8.270 nan 0.000 0.434 87 Q N 0.118 120.081 119.800 0.271 0.000 2.124 87 Q HA -0.216 4.126 4.340 0.003 0.000 0.202 87 Q C 1.862 178.091 176.000 0.381 0.000 0.977 87 Q CA 1.324 57.329 55.803 0.337 0.000 0.850 87 Q CB -0.130 28.869 28.738 0.434 0.000 0.901 87 Q HN 0.518 nan 8.270 nan 0.000 0.429 88 W N 1.195 122.618 121.300 0.205 0.000 2.333 88 W HA -0.243 4.419 4.660 0.003 0.000 0.316 88 W C 1.714 178.347 176.519 0.191 0.000 1.215 88 W CA 1.657 59.133 57.345 0.218 0.000 1.278 88 W CB -0.726 28.841 29.460 0.178 0.000 1.154 88 W HN 0.358 nan 8.180 nan 0.000 0.486 89 H N -0.156 119.161 119.070 0.412 0.000 2.319 89 H HA -0.137 4.421 4.556 0.003 0.000 0.299 89 H C 2.140 177.603 175.328 0.224 0.000 1.092 89 H CA 2.587 58.811 56.048 0.293 0.000 1.302 89 H CB -0.671 29.196 29.762 0.176 0.000 1.373 89 H HN 0.086 nan 8.280 nan 0.000 0.497 90 T N 1.586 116.325 114.554 0.308 0.000 2.684 90 T HA -0.143 4.209 4.350 0.003 0.000 0.267 90 T C 2.452 177.261 174.700 0.182 0.000 1.036 90 T CA 1.064 63.288 62.100 0.207 0.000 1.148 90 T CB -0.434 68.537 68.868 0.172 0.000 0.863 90 T HN 0.177 nan 8.240 nan 0.000 0.436 91 L N -0.381 120.962 121.223 0.200 0.000 2.046 91 L HA -0.041 4.300 4.340 0.003 0.000 0.208 91 L C 2.264 179.255 176.870 0.201 0.000 1.077 91 L CA 1.283 56.261 54.840 0.229 0.000 0.747 91 L CB -0.559 41.616 42.059 0.193 0.000 0.896 91 L HN 0.189 nan 8.230 nan 0.000 0.432 92 F N 0.762 120.702 119.950 -0.017 0.000 2.069 92 F HA -0.280 4.249 4.527 0.003 0.000 0.298 92 F C 2.894 178.662 175.800 -0.053 0.000 1.113 92 F CA 1.765 59.730 58.000 -0.058 0.000 1.214 92 F CB -0.217 38.726 39.000 -0.096 0.000 0.978 92 F HN -0.105 nan 8.300 nan 0.000 0.474 93 R N 0.558 121.165 120.500 0.179 0.000 2.091 93 R HA -0.185 4.157 4.340 0.003 0.000 0.238 93 R C 2.312 178.538 176.300 -0.122 0.000 1.136 93 R CA 2.156 58.293 56.100 0.063 0.000 0.959 93 R CB -0.576 29.797 30.300 0.122 0.000 0.856 93 R HN 0.421 nan 8.270 nan 0.000 0.437 94 I N 0.018 120.512 120.570 -0.127 0.000 2.179 94 I HA -0.191 3.980 4.170 0.003 0.000 0.242 94 I C 2.507 178.281 176.117 -0.572 0.000 1.088 94 I CA 1.518 62.681 61.300 -0.228 0.000 1.357 94 I CB -0.648 37.305 38.000 -0.077 0.000 1.051 94 I HN 0.400 nan 8.210 nan 0.000 0.409 95 G N 0.842 109.064 108.800 -0.963 0.000 2.421 95 G HA2 -0.202 3.760 3.960 0.003 0.000 0.216 95 G HA3 -0.202 3.760 3.960 0.003 0.000 0.216 95 G C 1.739 176.161 174.900 -0.796 0.000 1.171 95 G CA 0.448 44.630 45.100 -1.531 0.000 0.775 95 G HN 0.244 nan 8.290 nan 0.000 0.543 96 L N -0.073 120.768 121.223 -0.637 0.000 2.017 96 L HA -0.085 4.257 4.340 0.003 0.000 0.208 96 L C 2.960 179.653 176.870 -0.294 0.000 1.073 96 L CA 1.508 56.081 54.840 -0.444 0.000 0.745 96 L CB -0.310 41.534 42.059 -0.360 0.000 0.894 96 L HN 0.341 nan 8.230 nan 0.000 0.432 97 E N -0.422 119.620 120.200 -0.262 0.000 2.158 97 E HA -0.077 4.275 4.350 0.003 0.000 0.191 97 E C 0.420 176.912 176.600 -0.181 0.000 0.982 97 E CA 0.574 56.867 56.400 -0.179 0.000 0.823 97 E CB 0.293 29.913 29.700 -0.133 0.000 0.766 97 E HN 0.378 nan 8.360 nan 0.000 0.468 98 R N 0.380 120.730 120.500 -0.251 0.000 2.655 98 R HA 0.132 4.474 4.340 0.003 0.000 0.261 98 R C -2.208 173.944 176.300 -0.246 0.000 1.624 98 R CA -0.940 55.041 56.100 -0.198 0.000 1.655 98 R CB 1.002 31.210 30.300 -0.154 0.000 1.356 98 R HN 0.018 nan 8.270 nan 0.000 0.684 99 P HA -0.177 nan 4.420 nan 0.000 0.220 99 P C 0.522 177.819 177.300 -0.005 0.000 1.148 99 P CA 1.201 64.178 63.100 -0.205 0.000 0.803 99 P CB 0.470 32.067 31.700 -0.172 0.000 0.782 100 E N -0.145 120.060 120.200 0.008 0.000 2.153 100 E HA -0.116 4.236 4.350 0.003 0.000 0.194 100 E C 2.205 178.911 176.600 0.178 0.000 0.988 100 E CA 0.715 57.167 56.400 0.088 0.000 0.811 100 E CB -0.523 29.203 29.700 0.042 0.000 0.746 100 E HN 0.260 nan 8.360 nan 0.000 0.466 101 L N -0.011 121.297 121.223 0.141 0.000 1.989 101 L HA -0.213 4.129 4.340 0.003 0.000 0.211 101 L C 2.358 179.493 176.870 0.441 0.000 1.071 101 L CA 1.112 56.086 54.840 0.224 0.000 0.749 101 L CB -0.459 41.686 42.059 0.143 0.000 0.890 101 L HN 0.143 nan 8.230 nan 0.000 0.431 102 F N 0.069 120.110 119.950 0.150 0.000 2.134 102 F HA -0.185 4.343 4.527 0.003 0.000 0.299 102 F C 2.811 178.818 175.800 0.345 0.000 1.097 102 F CA 1.293 59.446 58.000 0.256 0.000 1.264 102 F CB -0.815 38.386 39.000 0.336 0.000 1.001 102 F HN 0.019 nan 8.300 nan 0.000 0.479 103 R N -1.220 119.602 120.500 0.536 0.000 2.092 103 R HA -0.206 4.136 4.340 0.003 0.000 0.231 103 R C 2.302 178.760 176.300 0.262 0.000 1.119 103 R CA 1.127 57.467 56.100 0.399 0.000 0.970 103 R CB -0.686 29.791 30.300 0.295 0.000 0.864 103 R HN 0.280 nan 8.270 nan 0.000 0.440 104 Y N 0.550 120.966 120.300 0.194 0.000 2.145 104 Y HA -0.320 4.232 4.550 0.003 0.000 0.286 104 Y C 2.522 178.601 175.900 0.299 0.000 1.145 104 Y CA 2.250 60.458 58.100 0.179 0.000 1.148 104 Y CB -0.443 38.114 38.460 0.162 0.000 0.981 104 Y HN 0.227 nan 8.280 nan 0.000 0.507 105 H N 0.015 119.283 119.070 0.330 0.000 2.319 105 H HA -0.205 4.353 4.556 0.003 0.000 0.299 105 H C 2.089 177.524 175.328 0.178 0.000 1.092 105 H CA 2.087 58.313 56.048 0.297 0.000 1.302 105 H CB -0.137 29.682 29.762 0.095 0.000 1.373 105 H HN 0.482 nan 8.280 nan 0.000 0.497 106 E N -0.044 120.245 120.200 0.149 0.000 2.051 106 E HA -0.113 4.238 4.350 0.003 0.000 0.192 106 E C 2.264 178.895 176.600 0.052 0.000 0.991 106 E CA 2.260 58.651 56.400 -0.014 0.000 0.799 106 E CB -0.268 29.278 29.700 -0.256 0.000 0.748 106 E HN 0.454 nan 8.360 nan 0.000 0.449 107 T N 0.142 114.724 114.554 0.046 0.000 2.746 107 T HA -0.136 4.216 4.350 0.003 0.000 0.267 107 T C 1.520 176.325 174.700 0.175 0.000 1.039 107 T CA 1.289 63.425 62.100 0.060 0.000 1.142 107 T CB -0.561 68.211 68.868 -0.160 0.000 0.866 107 T HN 0.223 nan 8.240 nan 0.000 0.444 108 F N 2.511 122.424 119.950 -0.061 0.000 2.102 108 F HA -0.155 4.374 4.527 0.003 0.000 0.298 108 F C 2.733 178.348 175.800 -0.307 0.000 1.105 108 F CA 1.795 59.723 58.000 -0.121 0.000 1.239 108 F CB -0.821 37.980 39.000 -0.331 0.000 0.991 108 F HN 0.228 nan 8.300 nan 0.000 0.474 109 T N -3.074 111.386 114.554 -0.158 0.000 2.929 109 T HA -0.227 4.125 4.350 0.003 0.000 0.271 109 T C 1.275 175.730 174.700 -0.407 0.000 1.085 109 T CA 1.914 63.816 62.100 -0.330 0.000 1.125 109 T CB -0.971 67.665 68.868 -0.386 0.000 0.874 109 T HN 0.542 nan 8.240 nan 0.000 0.494 110 H N 1.103 120.122 119.070 -0.085 0.000 2.520 110 H HA 0.444 5.002 4.556 0.003 0.000 0.284 110 H C 0.927 176.199 175.328 -0.093 0.000 1.037 110 H CA -0.126 55.878 56.048 -0.074 0.000 1.168 110 H CB 0.336 30.075 29.762 -0.039 0.000 1.497 110 H HN 0.487 nan 8.280 nan 0.000 0.547 111 S N -0.486 115.153 115.700 -0.103 0.000 2.747 111 S HA 0.549 5.021 4.470 0.003 0.000 0.300 111 S C 1.517 175.922 174.600 -0.325 0.000 1.121 111 S CA -0.392 57.726 58.200 -0.137 0.000 0.995 111 S CB 1.844 64.980 63.200 -0.108 0.000 1.113 111 S HN 0.175 nan 8.310 nan 0.000 0.547 112 A N 0.025 122.574 122.820 -0.452 0.000 2.216 112 A HA 0.139 4.461 4.320 0.003 0.000 0.214 112 A C 0.833 177.962 177.584 -0.759 0.000 1.160 112 A CA 0.119 51.787 52.037 -0.616 0.000 0.725 112 A CB -0.642 17.904 19.000 -0.755 0.000 0.784 112 A HN 0.728 nan 8.150 nan 0.000 0.472 116 P HA -0.002 nan 4.420 nan 0.000 0.218 116 P C 1.105 178.433 177.300 0.046 0.000 1.148 116 P CA 1.169 64.284 63.100 0.025 0.000 0.822 116 P CB 0.076 31.784 31.700 0.014 0.000 0.784 117 E N -0.717 119.514 120.200 0.053 0.000 2.106 117 E HA -0.109 4.243 4.350 0.003 0.000 0.192 117 E C 1.975 178.650 176.600 0.126 0.000 0.984 117 E CA 0.868 57.313 56.400 0.075 0.000 0.806 117 E CB -0.974 28.770 29.700 0.073 0.000 0.750 117 E HN 0.278 nan 8.360 nan 0.000 0.458 118 I N 0.468 121.130 120.570 0.153 0.000 2.252 118 I HA -0.288 3.884 4.170 0.003 0.000 0.245 118 I C 2.428 178.695 176.117 0.249 0.000 1.102 118 I CA 1.011 62.462 61.300 0.251 0.000 1.385 118 I CB -0.133 37.968 38.000 0.169 0.000 1.064 118 I HN 0.100 nan 8.210 nan 0.000 0.414 119 Q N 1.468 121.363 119.800 0.158 0.000 2.061 119 Q HA -0.199 4.143 4.340 0.003 0.000 0.204 119 Q C 2.183 178.246 176.000 0.105 0.000 0.984 119 Q CA 2.485 58.372 55.803 0.141 0.000 0.846 119 Q CB -0.397 28.397 28.738 0.093 0.000 0.902 119 Q HN 0.484 nan 8.270 nan 0.000 0.421 120 A N 0.719 123.584 122.820 0.074 0.000 1.972 120 A HA -0.185 4.137 4.320 0.003 0.000 0.219 120 A C 2.157 179.764 177.584 0.039 0.000 1.169 120 A CA 1.523 53.581 52.037 0.035 0.000 0.635 120 A CB -0.676 18.340 19.000 0.026 0.000 0.810 120 A HN 0.340 nan 8.150 nan 0.000 0.446 121 R N 0.262 120.811 120.500 0.082 0.000 2.073 121 R HA -0.154 4.188 4.340 0.003 0.000 0.234 121 R C 1.598 177.919 176.300 0.035 0.000 1.134 121 R CA 2.035 58.167 56.100 0.053 0.000 0.952 121 R CB -0.702 29.657 30.300 0.097 0.000 0.850 121 R HN 0.514 nan 8.270 nan 0.000 0.433 122 N N 1.106 119.871 118.700 0.109 0.000 2.120 122 N HA -0.133 4.609 4.740 0.003 0.000 0.188 122 N C 1.662 177.178 175.510 0.010 0.000 1.024 122 N CA 1.381 54.478 53.050 0.078 0.000 0.852 122 N CB -0.241 38.349 38.487 0.172 0.000 1.003 122 N HN 0.394 nan 8.380 nan 0.000 0.424 123 E N -0.002 120.199 120.200 0.002 0.000 2.085 123 E HA -0.161 4.191 4.350 0.003 0.000 0.194 123 E C 1.813 178.376 176.600 -0.061 0.000 0.994 123 E CA 1.153 57.516 56.400 -0.061 0.000 0.801 123 E CB -0.154 29.481 29.700 -0.108 0.000 0.743 123 E HN 0.233 nan 8.360 nan 0.000 0.453 124 S N 0.626 116.301 115.700 -0.041 0.000 2.368 124 S HA -0.188 4.283 4.470 0.003 0.000 0.225 124 S C 2.025 176.601 174.600 -0.041 0.000 1.030 124 S CA 1.188 59.364 58.200 -0.039 0.000 0.999 124 S CB -0.076 63.105 63.200 -0.030 0.000 0.844 124 S HN 0.140 nan 8.310 nan 0.000 0.459 125 R N 0.307 120.780 120.500 -0.046 0.000 2.152 125 R HA 0.056 4.398 4.340 0.003 0.000 0.232 125 R C 1.669 177.941 176.300 -0.047 0.000 1.117 125 R CA 1.213 57.283 56.100 -0.050 0.000 0.981 125 R CB -0.382 29.879 30.300 -0.064 0.000 0.870 125 R HN 0.450 nan 8.270 nan 0.000 0.451 126 A N -0.297 122.488 122.820 -0.057 0.000 2.415 126 A HA 0.325 4.647 4.320 0.003 0.000 0.248 126 A C 1.723 179.269 177.584 -0.064 0.000 1.299 126 A CA 0.557 52.551 52.037 -0.071 0.000 0.899 126 A CB -0.074 18.866 19.000 -0.100 0.000 0.997 126 A HN 0.423 nan 8.150 nan 0.000 0.506 127 A N 1.498 124.291 122.820 -0.044 0.000 1.896 127 A HA -0.295 4.026 4.320 0.003 0.000 0.220 127 A C 1.939 179.517 177.584 -0.009 0.000 1.206 127 A CA 2.146 54.165 52.037 -0.029 0.000 0.647 127 A CB -0.632 18.358 19.000 -0.016 0.000 0.828 127 A HN 0.556 nan 8.150 nan 0.000 0.455 128 N N -0.472 118.235 118.700 0.011 0.000 2.149 128 N HA -0.143 4.599 4.740 0.003 0.000 0.188 128 N C 1.672 177.210 175.510 0.045 0.000 1.019 128 N CA 1.584 54.671 53.050 0.062 0.000 0.857 128 N CB -0.546 38.003 38.487 0.103 0.000 0.997 128 N HN 0.596 nan 8.380 nan 0.000 0.426 129 L N 0.619 121.774 121.223 -0.113 0.000 2.044 129 L HA 0.028 4.370 4.340 0.003 0.000 0.205 129 L C 2.014 178.803 176.870 -0.135 0.000 1.075 129 L CA 0.855 55.457 54.840 -0.397 0.000 0.747 129 L CB -0.173 41.568 42.059 -0.531 0.000 0.903 129 L HN 0.041 nan 8.230 nan 0.000 0.435 130 L N -0.080 121.114 121.223 -0.049 0.000 2.093 130 L HA -0.176 4.166 4.340 0.003 0.000 0.208 130 L C 2.265 179.160 176.870 0.043 0.000 1.085 130 L CA 0.802 55.653 54.840 0.019 0.000 0.755 130 L CB -0.896 41.124 42.059 -0.066 0.000 0.904 130 L HN 0.369 nan 8.230 nan 0.000 0.435 131 N N 0.596 119.318 118.700 0.037 0.000 2.120 131 N HA -0.144 4.598 4.740 0.003 0.000 0.188 131 N C 1.921 177.497 175.510 0.111 0.000 1.024 131 N CA 1.578 54.666 53.050 0.063 0.000 0.852 131 N CB -0.278 38.244 38.487 0.059 0.000 1.003 131 N HN 0.306 nan 8.380 nan 0.000 0.424 132 A N 0.642 123.554 122.820 0.154 0.000 1.902 132 A HA -0.063 4.259 4.320 0.003 0.000 0.217 132 A C 2.513 180.238 177.584 0.236 0.000 1.181 132 A CA 1.208 53.392 52.037 0.244 0.000 0.623 132 A CB -0.753 18.523 19.000 0.460 0.000 0.818 132 A HN 0.102 nan 8.150 nan 0.000 0.443 133 V N 0.553 120.592 119.914 0.209 0.000 2.343 133 V HA -0.259 3.863 4.120 0.003 0.000 0.247 133 V C 2.371 178.567 176.094 0.170 0.000 1.051 133 V CA 2.504 64.935 62.300 0.218 0.000 1.036 133 V CB -0.781 31.192 31.823 0.250 0.000 0.654 133 V HN 0.727 nan 8.190 nan 0.000 0.451 134 D N -0.454 120.029 120.400 0.140 0.000 2.117 134 D HA -0.244 4.398 4.640 0.003 0.000 0.197 134 D C 2.143 178.501 176.300 0.098 0.000 0.987 134 D CA 1.534 55.598 54.000 0.106 0.000 0.829 134 D CB -0.122 40.723 40.800 0.076 0.000 0.961 134 D HN 0.380 nan 8.370 nan 0.000 0.460 135 Q N 0.050 119.915 119.800 0.108 0.000 2.096 135 Q HA -0.050 4.292 4.340 0.003 0.000 0.204 135 Q C 2.146 178.211 176.000 0.107 0.000 0.982 135 Q CA 2.290 58.154 55.803 0.101 0.000 0.850 135 Q CB -1.071 27.734 28.738 0.111 0.000 0.901 135 Q HN 0.338 nan 8.270 nan 0.000 0.422 136 G N 0.157 109.038 108.800 0.136 0.000 2.422 136 G HA2 -0.274 3.687 3.960 0.003 0.000 0.218 136 G HA3 -0.274 3.687 3.960 0.003 0.000 0.218 136 G C 1.311 176.264 174.900 0.087 0.000 1.146 136 G CA 0.931 46.112 45.100 0.135 0.000 0.769 136 G HN 0.396 nan 8.290 nan 0.000 0.547 137 K N -0.073 120.374 120.400 0.077 0.000 2.026 137 K HA -0.064 4.258 4.320 0.003 0.000 0.208 137 K C 2.757 179.383 176.600 0.043 0.000 1.048 137 K CA 1.204 57.521 56.287 0.050 0.000 0.929 137 K CB -0.122 32.412 32.500 0.058 0.000 0.713 137 K HN 0.198 nan 8.250 nan 0.000 0.439 138 Q N 0.301 120.132 119.800 0.052 0.000 2.124 138 Q HA -0.112 4.230 4.340 0.003 0.000 0.202 138 Q C 2.067 178.091 176.000 0.041 0.000 0.977 138 Q CA 1.784 57.613 55.803 0.043 0.000 0.850 138 Q CB -0.215 28.550 28.738 0.047 0.000 0.901 138 Q HN 0.355 nan 8.270 nan 0.000 0.429 139 S N -1.109 114.621 115.700 0.051 0.000 2.593 139 S HA 0.237 4.709 4.470 0.003 0.000 0.217 139 S C 1.334 175.959 174.600 0.042 0.000 0.966 139 S CA 0.530 58.759 58.200 0.049 0.000 0.914 139 S CB 0.249 63.487 63.200 0.063 0.000 0.776 139 S HN 0.488 nan 8.310 nan 0.000 0.523 140 G N 0.632 109.452 108.800 0.033 0.000 2.148 140 G HA2 -0.248 3.714 3.960 0.003 0.000 0.254 140 G HA3 -0.248 3.714 3.960 0.003 0.000 0.254 140 G C 0.384 175.294 174.900 0.016 0.000 0.981 140 G CA 0.420 45.531 45.100 0.017 0.000 0.670 140 G HN 0.547 nan 8.290 nan 0.000 0.528 141 L N -0.184 121.063 121.223 0.039 0.000 2.162 141 L HA 0.435 4.777 4.340 0.003 0.000 0.205 141 L C 1.209 178.048 176.870 -0.052 0.000 1.086 141 L CA 1.126 56.001 54.840 0.057 0.000 0.778 141 L CB 0.047 42.197 42.059 0.151 0.000 0.928 141 L HN 0.277 nan 8.230 nan 0.000 0.446 142 I N 0.456 120.992 120.570 -0.057 0.000 2.441 142 I HA 0.201 4.373 4.170 0.003 0.000 0.295 142 I C 0.303 176.356 176.117 -0.107 0.000 0.994 142 I CA -0.799 60.416 61.300 -0.141 0.000 1.144 142 I CB 1.323 39.288 38.000 -0.059 0.000 1.314 142 I HN 0.059 nan 8.210 nan 0.000 0.445 143 K N 6.388 126.696 120.400 -0.153 0.000 2.489 143 K HA 0.078 4.399 4.320 0.003 0.000 0.278 143 K C -2.010 174.556 176.600 -0.056 0.000 1.000 143 K CA -0.925 55.295 56.287 -0.111 0.000 1.012 143 K CB 0.168 32.582 32.500 -0.144 0.000 0.903 143 K HN 0.321 nan 8.250 nan 0.000 0.485 144 P HA 0.013 nan 4.420 nan 0.000 0.230 144 P C -0.700 176.602 177.300 0.004 0.000 1.791 144 P CA -0.128 62.970 63.100 -0.003 0.000 1.020 144 P CB -0.186 31.513 31.700 -0.001 0.000 1.977 145 V N -0.548 119.372 119.914 0.010 0.000 2.919 145 V HA 0.741 4.863 4.120 0.003 0.000 0.316 145 V C -2.769 173.362 176.094 0.063 0.000 1.077 145 V CA -3.348 58.964 62.300 0.020 0.000 0.977 145 V CB 1.356 33.175 31.823 -0.007 0.000 1.039 145 V HN -0.074 nan 8.190 nan 0.000 0.441 146 P HA 0.136 nan 4.420 nan 0.000 0.267 146 P C 0.344 177.740 177.300 0.159 0.000 1.200 146 P CA 0.063 63.235 63.100 0.119 0.000 0.772 146 P CB 0.220 31.978 31.700 0.097 0.000 0.855 147 F N 5.826 125.816 119.950 0.065 0.000 2.154 147 F HA -0.156 4.373 4.527 0.003 0.000 0.301 147 F C -0.885 174.979 175.800 0.107 0.000 1.087 147 F CA 1.859 59.912 58.000 0.090 0.000 1.274 147 F CB -1.735 37.316 39.000 0.085 0.000 1.009 147 F HN 0.392 nan 8.300 nan 0.000 0.485 148 P HA -0.209 nan 4.420 nan 0.000 0.216 148 P C 2.010 179.281 177.300 -0.048 0.000 1.150 148 P CA 1.729 64.832 63.100 0.005 0.000 0.843 148 P CB -0.136 31.613 31.700 0.081 0.000 0.787 149 L N -1.919 119.310 121.223 0.011 0.000 2.109 149 L HA -0.111 4.231 4.340 0.003 0.000 0.207 149 L C 2.427 179.352 176.870 0.092 0.000 1.086 149 L CA 1.033 55.928 54.840 0.093 0.000 0.760 149 L CB -0.830 41.303 42.059 0.122 0.000 0.910 149 L HN -0.019 nan 8.230 nan 0.000 0.437 150 L N -0.441 120.746 121.223 -0.061 0.000 2.017 150 L HA -0.215 4.127 4.340 0.003 0.000 0.208 150 L C 2.771 179.540 176.870 -0.169 0.000 1.073 150 L CA 1.247 56.022 54.840 -0.108 0.000 0.745 150 L CB -0.594 41.391 42.059 -0.123 0.000 0.894 150 L HN 0.332 nan 8.230 nan 0.000 0.432 151 E N 0.097 120.097 120.200 -0.335 0.000 2.085 151 E HA -0.210 4.141 4.350 0.003 0.000 0.194 151 E C 2.020 178.598 176.600 -0.036 0.000 0.994 151 E CA 1.990 58.312 56.400 -0.130 0.000 0.801 151 E CB -0.005 29.523 29.700 -0.287 0.000 0.743 151 E HN 0.410 nan 8.360 nan 0.000 0.453 152 T N 0.625 115.116 114.554 -0.104 0.000 2.759 152 T HA -0.115 4.237 4.350 0.003 0.000 0.269 152 T C 0.684 175.151 174.700 -0.389 0.000 1.042 152 T CA 1.024 62.981 62.100 -0.237 0.000 1.140 152 T CB -0.185 68.483 68.868 -0.332 0.000 0.864 152 T HN -0.003 nan 8.240 nan 0.000 0.455 156 R N 1.089 121.692 120.500 0.172 0.000 2.105 156 R HA -0.045 4.297 4.340 0.003 0.000 0.239 156 R C -0.973 175.409 176.300 0.137 0.000 1.135 156 R CA 1.596 57.761 56.100 0.108 0.000 0.967 156 R CB -1.895 28.423 30.300 0.030 0.000 0.861 156 R HN 0.280 nan 8.270 nan 0.000 0.442 157 P HA -0.044 nan 4.420 nan 0.000 0.222 157 P C 1.374 178.770 177.300 0.160 0.000 1.147 157 P CA 0.924 64.145 63.100 0.201 0.000 0.790 157 P CB -0.138 31.754 31.700 0.320 0.000 0.780 158 I N -2.087 118.465 120.570 -0.031 0.000 2.226 158 I HA -0.285 3.887 4.170 0.003 0.000 0.245 158 I C 2.399 178.596 176.117 0.134 0.000 1.100 158 I CA 1.521 62.754 61.300 -0.112 0.000 1.374 158 I CB -0.702 37.134 38.000 -0.273 0.000 1.057 158 I HN -0.071 nan 8.210 nan 0.000 0.413 159 Y N 0.959 121.303 120.300 0.074 0.000 2.181 159 Y HA -0.352 4.199 4.550 0.003 0.000 0.288 159 Y C 2.810 178.810 175.900 0.166 0.000 1.146 159 Y CA 2.224 60.417 58.100 0.155 0.000 1.164 159 Y CB -0.388 38.126 38.460 0.089 0.000 0.982 159 Y HN 0.202 nan 8.280 nan 0.000 0.515 160 H N -0.202 118.954 119.070 0.143 0.000 2.357 160 H HA -0.114 4.444 4.556 0.003 0.000 0.301 160 H C 1.989 177.332 175.328 0.025 0.000 1.082 160 H CA 2.286 58.371 56.048 0.061 0.000 1.342 160 H CB -0.437 29.382 29.762 0.095 0.000 1.389 160 H HN 0.396 nan 8.280 nan 0.000 0.511 161 L N -0.711 120.545 121.223 0.056 0.000 2.083 161 L HA -0.146 4.196 4.340 0.003 0.000 0.209 161 L C 2.514 179.477 176.870 0.156 0.000 1.083 161 L CA 0.899 55.824 54.840 0.142 0.000 0.752 161 L CB -0.394 41.913 42.059 0.413 0.000 0.899 161 L HN 0.187 nan 8.230 nan 0.000 0.433 162 V N -0.435 119.447 119.914 -0.054 0.000 2.295 162 V HA -0.326 3.795 4.120 0.003 0.000 0.246 162 V C 2.497 178.434 176.094 -0.261 0.000 1.049 162 V CA 1.763 63.851 62.300 -0.353 0.000 1.024 162 V CB -0.547 30.974 31.823 -0.502 0.000 0.648 162 V HN 0.493 nan 8.190 nan 0.000 0.447 163 Q N -0.449 119.166 119.800 -0.308 0.000 2.061 163 Q HA -0.224 4.118 4.340 0.003 0.000 0.204 163 Q C 2.537 178.432 176.000 -0.176 0.000 0.984 163 Q CA 1.784 57.425 55.803 -0.270 0.000 0.846 163 Q CB -0.231 28.332 28.738 -0.292 0.000 0.902 163 Q HN 0.577 nan 8.270 nan 0.000 0.421 164 R N -0.335 120.040 120.500 -0.208 0.000 2.096 164 R HA -0.127 4.215 4.340 0.003 0.000 0.235 164 R C 2.481 178.807 176.300 0.043 0.000 1.127 164 R CA 1.312 57.348 56.100 -0.107 0.000 0.968 164 R CB -0.432 29.764 30.300 -0.172 0.000 0.861 164 R HN 0.322 nan 8.270 nan 0.000 0.440 165 C N 0.753 120.116 119.300 0.106 0.000 2.436 165 C HA -0.078 4.383 4.460 0.003 0.000 0.277 165 C C 2.604 177.611 174.990 0.029 0.000 1.241 165 C CA 0.645 59.742 59.018 0.132 0.000 1.721 165 C CB -0.881 26.980 27.740 0.202 0.000 2.043 165 C HN 0.447 nan 8.230 nan 0.000 0.472 166 L N 1.013 122.212 121.223 -0.040 0.000 2.127 166 L HA -0.216 4.126 4.340 0.003 0.000 0.211 166 L C 2.786 179.635 176.870 -0.034 0.000 1.089 166 L CA 1.869 56.674 54.840 -0.059 0.000 0.757 166 L CB -0.752 41.243 42.059 -0.107 0.000 0.899 166 L HN 0.604 nan 8.230 nan 0.000 0.434 167 Q N 0.041 119.825 119.800 -0.027 0.000 2.403 167 Q HA 0.088 4.429 4.340 0.003 0.000 0.203 167 Q C 1.182 177.188 176.000 0.009 0.000 0.932 167 Q CA 0.696 56.491 55.803 -0.013 0.000 0.945 167 Q CB 0.442 29.169 28.738 -0.018 0.000 1.045 167 Q HN 0.350 nan 8.270 nan 0.000 0.511 168 G N 1.405 110.219 108.800 0.024 0.000 2.132 168 G HA2 -0.312 3.650 3.960 0.003 0.000 0.234 168 G HA3 -0.312 3.650 3.960 0.003 0.000 0.234 168 G C 0.617 175.557 174.900 0.067 0.000 0.989 168 G CA 0.470 45.594 45.100 0.040 0.000 0.676 168 G HN 0.616 nan 8.290 nan 0.000 0.522 169 S N -1.319 114.433 115.700 0.087 0.000 2.577 169 S HA 0.672 5.144 4.470 0.003 0.000 0.219 169 S C 0.039 174.782 174.600 0.238 0.000 0.962 169 S CA 0.124 58.391 58.200 0.111 0.000 0.921 169 S CB 0.348 63.583 63.200 0.059 0.000 0.789 169 S HN 1.333 nan 8.310 nan 0.000 0.497 170 F N 1.545 121.504 119.950 0.016 0.000 2.652 170 F HA 0.331 4.860 4.527 0.003 0.000 0.320 170 F C -1.714 174.145 175.800 0.098 0.000 1.115 170 F CA -1.157 56.863 58.000 0.034 0.000 1.053 170 F CB 1.122 40.126 39.000 0.007 0.000 1.297 170 F HN -0.060 nan 8.300 nan 0.000 0.471 171 E N 3.326 123.289 120.200 -0.395 0.000 2.194 171 E HA 0.338 4.690 4.350 0.003 0.000 0.284 171 E C 0.297 176.683 176.600 -0.357 0.000 1.035 171 E CA -0.231 56.026 56.400 -0.239 0.000 0.836 171 E CB 1.481 31.111 29.700 -0.117 0.000 1.070 171 E HN 0.844 nan 8.360 nan 0.000 0.401 172 G N 3.401 112.123 108.800 -0.130 0.000 3.401 172 G HA2 0.025 3.986 3.960 0.003 0.000 0.251 172 G HA3 0.025 3.986 3.960 0.003 0.000 0.251 172 G C 0.651 175.493 174.900 -0.096 0.000 0.960 172 G CA -0.338 44.726 45.100 -0.061 0.000 1.900 172 G HN 0.424 nan 8.290 nan 0.000 0.645 173 T N -2.380 112.062 114.554 -0.187 0.000 2.860 173 T HA 0.106 4.458 4.350 0.003 0.000 0.299 173 T C 1.079 175.707 174.700 -0.120 0.000 1.045 173 T CA 0.098 62.087 62.100 -0.185 0.000 1.071 173 T CB 1.699 70.356 68.868 -0.351 0.000 0.985 173 T HN 0.156 nan 8.240 nan 0.000 0.537 174 D N 0.074 120.445 120.400 -0.049 0.000 2.104 174 D HA -0.196 4.446 4.640 0.003 0.000 0.194 174 D C 1.933 178.273 176.300 0.066 0.000 0.994 174 D CA 1.793 55.824 54.000 0.053 0.000 0.830 174 D CB -0.131 40.698 40.800 0.047 0.000 0.959 174 D HN 0.848 nan 8.370 nan 0.000 0.452 175 E N -1.128 119.062 120.200 -0.016 0.000 2.077 175 E HA -0.248 4.104 4.350 0.003 0.000 0.193 175 E C 2.008 178.659 176.600 0.086 0.000 0.989 175 E CA 1.070 57.474 56.400 0.008 0.000 0.800 175 E CB -0.185 29.480 29.700 -0.057 0.000 0.746 175 E HN 0.600 nan 8.360 nan 0.000 0.452 176 H N -0.171 118.885 119.070 -0.024 0.000 2.353 176 H HA -0.102 4.456 4.556 0.003 0.000 0.300 176 H C 2.282 177.645 175.328 0.058 0.000 1.090 176 H CA 1.252 57.310 56.048 0.016 0.000 1.327 176 H CB 0.075 29.721 29.762 -0.195 0.000 1.383 176 H HN 0.216 nan 8.280 nan 0.000 0.508 177 I N 0.372 120.968 120.570 0.043 0.000 2.252 177 I HA -0.204 3.968 4.170 0.003 0.000 0.245 177 I C 2.541 178.687 176.117 0.049 0.000 1.102 177 I CA 1.104 62.371 61.300 -0.055 0.000 1.385 177 I CB -0.049 37.701 38.000 -0.417 0.000 1.064 177 I HN 0.234 nan 8.210 nan 0.000 0.414 178 E N 1.469 121.712 120.200 0.072 0.000 2.051 178 E HA -0.199 4.153 4.350 0.003 0.000 0.192 178 E C 2.185 178.840 176.600 0.092 0.000 0.991 178 E CA 1.407 57.886 56.400 0.131 0.000 0.799 178 E CB -0.250 29.563 29.700 0.188 0.000 0.748 178 E HN 0.374 nan 8.360 nan 0.000 0.449 179 L N -0.172 121.118 121.223 0.111 0.000 2.042 179 L HA -0.200 4.141 4.340 0.003 0.000 0.210 179 L C 2.488 179.384 176.870 0.044 0.000 1.076 179 L CA 1.225 56.121 54.840 0.093 0.000 0.749 179 L CB -0.546 41.603 42.059 0.150 0.000 0.893 179 L HN 0.250 nan 8.230 nan 0.000 0.432 180 A N -0.302 122.575 122.820 0.096 0.000 1.902 180 A HA -0.278 4.044 4.320 0.003 0.000 0.217 180 A C 2.161 179.576 177.584 -0.281 0.000 1.181 180 A CA 1.601 53.697 52.037 0.098 0.000 0.623 180 A CB -0.859 18.394 19.000 0.421 0.000 0.818 180 A HN 0.425 nan 8.150 nan 0.000 0.443 181 F N 1.453 120.947 119.950 -0.760 0.000 2.134 181 F HA -0.101 4.428 4.527 0.003 0.000 0.299 181 F C 0.982 176.473 175.800 -0.515 0.000 1.097 181 F CA 0.757 57.987 58.000 -1.282 0.000 1.264 181 F CB -0.407 37.838 39.000 -1.258 0.000 1.001 181 F HN 0.148 nan 8.300 nan 0.000 0.479 185 W N 2.061 122.923 121.300 -0.730 0.000 2.333 185 W HA -0.174 4.488 4.660 0.003 0.000 0.316 185 W C 0.986 177.310 176.519 -0.324 0.000 1.215 185 W CA 2.634 59.638 57.345 -0.569 0.000 1.278 185 W CB -0.153 28.889 29.460 -0.697 0.000 1.154 185 W HN 0.394 nan 8.180 nan 0.000 0.486 186 D N 0.484 120.741 120.400 -0.239 0.000 2.149 186 D HA -0.151 4.491 4.640 0.003 0.000 0.198 186 D C 2.322 178.410 176.300 -0.352 0.000 0.990 186 D CA 1.882 55.724 54.000 -0.265 0.000 0.839 186 D CB -0.784 39.938 40.800 -0.129 0.000 0.948 186 D HN 0.179 nan 8.370 nan 0.000 0.460 187 A N 0.568 123.181 122.820 -0.346 0.000 1.908 187 A HA -0.155 4.167 4.320 0.003 0.000 0.218 187 A C 2.354 179.654 177.584 -0.474 0.000 1.181 187 A CA 2.214 53.983 52.037 -0.446 0.000 0.627 187 A CB -0.573 18.160 19.000 -0.445 0.000 0.818 187 A HN 0.266 nan 8.150 nan 0.000 0.445 188 V N -3.947 115.688 119.914 -0.465 0.000 3.590 188 V HA 0.596 4.718 4.120 0.003 0.000 0.265 188 V C 1.083 176.847 176.094 -0.551 0.000 1.239 188 V CA 0.156 62.193 62.300 -0.438 0.000 1.117 188 V CB -1.129 30.484 31.823 -0.351 0.000 0.818 188 V HN 0.591 nan 8.190 nan 0.000 0.451 189 A N 1.085 123.445 122.820 -0.767 0.000 2.371 189 A HA 0.390 4.712 4.320 0.003 0.000 0.257 189 A C -0.015 177.331 177.584 -0.396 0.000 1.089 189 A CA -0.137 51.434 52.037 -0.777 0.000 0.794 189 A CB 0.204 18.583 19.000 -1.036 0.000 1.029 189 A HN 0.450 nan 8.150 nan 0.000 0.488 190 D N 1.304 121.548 120.400 -0.261 0.000 2.277 190 D HA 0.238 4.880 4.640 0.003 0.000 0.249 190 D C 0.155 176.391 176.300 -0.108 0.000 1.134 190 D CA 0.086 53.993 54.000 -0.155 0.000 0.863 190 D CB 0.520 41.260 40.800 -0.101 0.000 1.143 190 D HN 0.490 nan 8.370 nan 0.000 0.458 191 R N 0.000 120.441 120.500 -0.098 0.000 2.786 191 R HA 0.000 4.342 4.340 0.003 0.000 0.208 191 R CA 0.000 56.063 56.100 -0.062 0.000 0.921 191 R CB 0.000 30.260 30.300 -0.067 0.000 0.687 191 R HN 0.000 nan 8.270 nan 0.000 0.535