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 1wsc_1_B DATA FIRST_RESID 6 DATA SEQUENCE LVAVNELNEN LGKVLIKIAR DSIANKLGIL KINLEDYLSS LNDPILNKKG DATA SEQUENCE LAFVTLETYY GNSTSLRGCI GYVEAVAPLK EIVSKAAIAA AFSDPRFPPL DATA SEQUENCE SKGEFDNIII EVTVLTKPQE IDVENRWELP KKIKVGEDGL IVEYGILYSG DATA SEQUENCE LLLPQVPXEY CWDEETFLAE TcIKAGLEPD cWLNNKVKIK KFQGIIFREE DATA SEQUENCE KPKSEKILII KPSE 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.878 176.870 0.013 0.000 1.165 6 L CA 0.000 54.847 54.840 0.011 0.000 0.813 6 L CB 0.000 42.065 42.059 0.011 0.000 0.961 7 V N 0.305 120.230 119.914 0.019 0.000 2.459 7 V HA 0.886 5.006 4.120 -0.000 0.000 0.295 7 V C 0.535 176.648 176.094 0.032 0.000 1.029 7 V CA -0.305 62.009 62.300 0.023 0.000 0.874 7 V CB 0.995 32.834 31.823 0.027 0.000 0.985 7 V HN 0.251 nan 8.190 nan 0.000 0.438 8 A N 3.681 126.521 122.820 0.033 0.000 2.547 8 A HA 0.589 4.909 4.320 -0.000 0.000 0.233 8 A C 0.139 177.757 177.584 0.057 0.000 1.067 8 A CA 0.674 52.738 52.037 0.045 0.000 0.763 8 A CB 0.709 19.739 19.000 0.050 0.000 1.007 8 A HN 1.810 nan 8.150 nan 0.000 0.506 9 V N 1.469 121.420 119.914 0.061 0.000 3.080 9 V HA 0.339 4.459 4.120 -0.000 0.000 0.311 9 V C 0.297 176.433 176.094 0.070 0.000 1.389 9 V CA -0.775 61.565 62.300 0.067 0.000 1.049 9 V CB 2.012 33.869 31.823 0.057 0.000 1.078 9 V HN 1.022 nan 8.190 nan 0.000 0.468 10 N N 1.036 119.775 118.700 0.065 0.000 2.605 10 N HA 0.121 4.861 4.740 -0.000 0.000 0.282 10 N C 0.140 175.688 175.510 0.064 0.000 1.206 10 N CA 0.218 53.307 53.050 0.066 0.000 1.074 10 N CB 0.164 38.683 38.487 0.052 0.000 1.434 10 N HN 0.601 nan 8.380 nan 0.000 0.506 11 E N 1.499 121.743 120.200 0.073 0.000 2.601 11 E HA 0.136 4.486 4.350 -0.000 0.000 0.219 11 E C -0.402 176.247 176.600 0.082 0.000 0.964 11 E CA -0.176 56.262 56.400 0.063 0.000 1.050 11 E CB 0.716 30.446 29.700 0.050 0.000 1.068 11 E HN 0.468 nan 8.360 nan 0.000 0.496 12 L N 2.913 124.210 121.223 0.123 0.000 2.319 12 L HA 0.248 4.588 4.340 -0.000 0.000 0.280 12 L C 0.099 177.107 176.870 0.230 0.000 1.099 12 L CA -0.520 54.438 54.840 0.196 0.000 0.828 12 L CB 0.119 42.371 42.059 0.322 0.000 1.150 12 L HN 0.130 nan 8.230 nan 0.000 0.442 13 N N 0.094 118.895 118.700 0.169 0.000 2.653 13 N HA 0.184 4.924 4.740 -0.000 0.000 0.294 13 N C 0.408 175.981 175.510 0.105 0.000 1.305 13 N CA -1.002 52.138 53.050 0.150 0.000 0.827 13 N CB 0.628 39.155 38.487 0.067 0.000 1.415 13 N HN 0.513 nan 8.380 nan 0.000 0.546 14 E N -0.414 119.851 120.200 0.109 0.000 2.130 14 E HA -0.366 3.983 4.350 -0.000 0.000 0.196 14 E C 1.028 177.563 176.600 -0.108 0.000 0.998 14 E CA 1.414 57.840 56.400 0.044 0.000 0.806 14 E CB -0.115 29.622 29.700 0.061 0.000 0.738 14 E HN 0.613 nan 8.360 nan 0.000 0.459 15 N N 0.340 118.992 118.700 -0.079 0.000 2.216 15 N HA -0.144 4.596 4.740 -0.000 0.000 0.183 15 N C 1.896 177.310 175.510 -0.159 0.000 1.017 15 N CA 0.628 53.619 53.050 -0.097 0.000 0.861 15 N CB -0.113 38.343 38.487 -0.052 0.000 0.986 15 N HN 0.261 nan 8.380 nan 0.000 0.428 16 L N 1.159 122.270 121.223 -0.186 0.000 2.072 16 L HA 0.016 4.356 4.340 -0.000 0.000 0.205 16 L C 2.299 178.901 176.870 -0.446 0.000 1.079 16 L CA 1.587 56.298 54.840 -0.215 0.000 0.752 16 L CB -1.628 40.363 42.059 -0.113 0.000 0.906 16 L HN 0.168 nan 8.230 nan 0.000 0.436 17 G N -0.338 107.891 108.800 -0.953 0.000 2.440 17 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.218 17 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.218 17 G C 1.767 176.286 174.900 -0.634 0.000 1.154 17 G CA 0.870 44.964 45.100 -1.677 0.000 0.767 17 G HN 0.347 nan 8.290 nan 0.000 0.552 18 K N -0.026 120.142 120.400 -0.387 0.000 2.057 18 K HA -0.045 4.275 4.320 -0.000 0.000 0.207 18 K C 2.600 179.122 176.600 -0.132 0.000 1.049 18 K CA 1.225 57.401 56.287 -0.185 0.000 0.931 18 K CB -0.216 32.211 32.500 -0.121 0.000 0.714 18 K HN 0.213 nan 8.250 nan 0.000 0.440 19 V N 1.827 121.655 119.914 -0.142 0.000 2.343 19 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 19 V C 2.297 178.357 176.094 -0.057 0.000 1.051 19 V CA 1.548 63.800 62.300 -0.081 0.000 1.036 19 V CB -0.364 31.409 31.823 -0.084 0.000 0.654 19 V HN 0.321 nan 8.190 nan 0.000 0.451 20 L N -0.738 120.423 121.223 -0.102 0.000 2.046 20 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 20 L C 2.389 179.260 176.870 0.001 0.000 1.077 20 L CA 1.701 56.518 54.840 -0.038 0.000 0.747 20 L CB -0.527 41.509 42.059 -0.039 0.000 0.896 20 L HN 0.257 nan 8.230 nan 0.000 0.432 21 I N 0.001 120.553 120.570 -0.029 0.000 2.286 21 I HA -0.319 3.851 4.170 -0.000 0.000 0.248 21 I C 2.721 178.852 176.117 0.023 0.000 1.115 21 I CA 1.347 62.649 61.300 0.004 0.000 1.392 21 I CB -0.219 37.771 38.000 -0.016 0.000 1.065 21 I HN 0.262 nan 8.210 nan 0.000 0.418 22 K N 1.556 121.970 120.400 0.023 0.000 2.057 22 K HA -0.149 4.171 4.320 -0.000 0.000 0.206 22 K C 2.118 178.785 176.600 0.112 0.000 1.050 22 K CA 1.376 57.699 56.287 0.061 0.000 0.935 22 K CB -0.061 32.477 32.500 0.064 0.000 0.715 22 K HN 0.215 nan 8.250 nan 0.000 0.439 23 I N 1.217 121.865 120.570 0.129 0.000 2.208 23 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 23 I C 2.513 178.705 176.117 0.124 0.000 1.097 23 I CA 1.251 62.669 61.300 0.197 0.000 1.363 23 I CB -0.418 37.674 38.000 0.153 0.000 1.051 23 I HN 0.295 nan 8.210 nan 0.000 0.413 24 A N 0.870 123.744 122.820 0.091 0.000 1.858 24 A HA -0.257 4.062 4.320 -0.000 0.000 0.216 24 A C 2.448 180.092 177.584 0.101 0.000 1.190 24 A CA 1.978 54.065 52.037 0.084 0.000 0.617 24 A CB -0.671 18.372 19.000 0.071 0.000 0.827 24 A HN 0.377 nan 8.150 nan 0.000 0.443 25 R N -0.492 120.071 120.500 0.104 0.000 2.081 25 R HA -0.155 4.185 4.340 -0.000 0.000 0.235 25 R C 1.359 177.770 176.300 0.185 0.000 1.131 25 R CA 1.847 58.052 56.100 0.176 0.000 0.960 25 R CB -0.333 30.036 30.300 0.115 0.000 0.856 25 R HN 0.430 nan 8.270 nan 0.000 0.436 26 D N -0.150 120.287 120.400 0.060 0.000 2.144 26 D HA -0.077 4.562 4.640 -0.000 0.000 0.200 26 D C 1.936 178.150 176.300 -0.143 0.000 0.978 26 D CA 1.285 55.231 54.000 -0.089 0.000 0.833 26 D CB -0.136 40.490 40.800 -0.290 0.000 0.961 26 D HN 0.169 nan 8.370 nan 0.000 0.470 27 S N 0.467 116.125 115.700 -0.070 0.000 2.356 27 S HA -0.093 4.377 4.470 -0.000 0.000 0.223 27 S C 2.207 176.800 174.600 -0.010 0.000 1.032 27 S CA 0.535 58.704 58.200 -0.051 0.000 1.005 27 S CB -0.165 63.045 63.200 0.017 0.000 0.867 27 S HN 0.252 nan 8.310 nan 0.000 0.449 28 I N 1.815 122.428 120.570 0.072 0.000 2.127 28 I HA -0.265 3.905 4.170 -0.000 0.000 0.241 28 I C 2.751 178.836 176.117 -0.053 0.000 1.075 28 I CA 1.194 62.583 61.300 0.147 0.000 1.334 28 I CB -0.591 37.554 38.000 0.241 0.000 1.040 28 I HN 0.273 nan 8.210 nan 0.000 0.405 29 A N 0.788 123.456 122.820 -0.253 0.000 1.917 29 A HA -0.314 4.006 4.320 -0.000 0.000 0.219 29 A C 2.181 179.593 177.584 -0.287 0.000 1.182 29 A CA 2.389 54.096 52.037 -0.550 0.000 0.633 29 A CB -1.127 17.640 19.000 -0.388 0.000 0.819 29 A HN 0.602 nan 8.150 nan 0.000 0.448 30 N N -0.633 117.955 118.700 -0.187 0.000 2.039 30 N HA -0.214 4.526 4.740 -0.000 0.000 0.193 30 N C 1.563 177.003 175.510 -0.117 0.000 1.044 30 N CA 1.825 54.785 53.050 -0.151 0.000 0.847 30 N CB -0.184 38.211 38.487 -0.154 0.000 1.030 30 N HN 0.204 nan 8.380 nan 0.000 0.422 31 K N 1.020 121.359 120.400 -0.103 0.000 2.281 31 K HA 0.048 4.368 4.320 -0.000 0.000 0.203 31 K C 1.810 178.412 176.600 0.002 0.000 1.046 31 K CA 0.435 56.627 56.287 -0.157 0.000 0.938 31 K CB -0.278 31.993 32.500 -0.382 0.000 0.737 31 K HN 0.320 nan 8.250 nan 0.000 0.458 32 L N -1.434 119.843 121.223 0.090 0.000 2.418 32 L HA 0.046 4.386 4.340 -0.000 0.000 0.218 32 L C 1.008 177.868 176.870 -0.017 0.000 1.125 32 L CA 0.726 55.623 54.840 0.096 0.000 0.835 32 L CB -0.151 41.845 42.059 -0.105 0.000 0.953 32 L HN 0.486 nan 8.230 nan 0.000 0.454 33 G N -0.175 108.585 108.800 -0.067 0.000 2.132 33 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.234 33 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.234 33 G C 0.671 175.519 174.900 -0.087 0.000 0.989 33 G CA 0.324 45.384 45.100 -0.066 0.000 0.676 33 G HN 0.338 nan 8.290 nan 0.000 0.522 34 I N -0.696 119.788 120.570 -0.143 0.000 2.731 34 I HA 0.284 4.453 4.170 -0.000 0.000 0.260 34 I C 1.327 177.372 176.117 -0.121 0.000 1.138 34 I CA 0.485 61.696 61.300 -0.148 0.000 1.461 34 I CB 0.226 38.068 38.000 -0.264 0.000 1.128 34 I HN 0.146 nan 8.210 nan 0.000 0.438 35 L N 3.050 124.185 121.223 -0.147 0.000 2.321 35 L HA 0.267 4.607 4.340 -0.000 0.000 0.272 35 L C -0.361 176.444 176.870 -0.109 0.000 1.050 35 L CA -0.500 54.267 54.840 -0.121 0.000 0.893 35 L CB 0.239 42.206 42.059 -0.153 0.000 1.272 35 L HN 0.002 nan 8.230 nan 0.000 0.435 36 K N 6.749 127.104 120.400 -0.076 0.000 2.110 36 K HA 0.314 4.634 4.320 -0.000 0.000 0.260 36 K C -0.347 176.222 176.600 -0.052 0.000 1.126 36 K CA 0.130 56.380 56.287 -0.061 0.000 1.005 36 K CB -0.143 32.332 32.500 -0.042 0.000 1.336 36 K HN 0.588 nan 8.250 nan 0.000 0.369 37 I N -1.755 118.775 120.570 -0.067 0.000 3.074 37 I HA 0.370 4.540 4.170 -0.000 0.000 0.310 37 I C -0.260 175.836 176.117 -0.035 0.000 1.153 37 I CA -1.106 60.167 61.300 -0.045 0.000 0.993 37 I CB 2.076 40.032 38.000 -0.073 0.000 1.237 37 I HN 0.056 nan 8.210 nan 0.000 0.443 38 N N 3.242 121.946 118.700 0.005 0.000 2.439 38 N HA 0.088 4.828 4.740 -0.000 0.000 0.243 38 N C 0.595 176.132 175.510 0.045 0.000 1.088 38 N CA -0.302 52.755 53.050 0.012 0.000 0.940 38 N CB 1.183 39.682 38.487 0.020 0.000 1.180 38 N HN 0.803 nan 8.380 nan 0.000 0.505 39 L N 4.890 126.119 121.223 0.011 0.000 2.034 39 L HA -0.232 4.108 4.340 -0.000 0.000 0.217 39 L C 1.940 178.882 176.870 0.120 0.000 1.077 39 L CA 1.940 56.809 54.840 0.048 0.000 0.769 39 L CB -0.453 41.601 42.059 -0.009 0.000 0.890 39 L HN 0.614 nan 8.230 nan 0.000 0.435 40 E N -0.711 119.526 120.200 0.060 0.000 2.021 40 E HA -0.262 4.088 4.350 -0.000 0.000 0.200 40 E C 1.835 178.470 176.600 0.058 0.000 1.015 40 E CA 1.637 58.065 56.400 0.048 0.000 0.824 40 E CB -0.333 29.379 29.700 0.020 0.000 0.762 40 E HN 0.589 nan 8.360 nan 0.000 0.454 41 D N 0.008 120.443 120.400 0.059 0.000 2.149 41 D HA -0.187 4.453 4.640 -0.000 0.000 0.198 41 D C 1.829 178.170 176.300 0.068 0.000 0.990 41 D CA 0.960 54.989 54.000 0.048 0.000 0.839 41 D CB -0.480 40.346 40.800 0.044 0.000 0.948 41 D HN 0.235 nan 8.370 nan 0.000 0.460 42 Y N 1.714 122.006 120.300 -0.013 0.000 2.128 42 Y HA -0.200 4.350 4.550 -0.000 0.000 0.284 42 Y C 2.236 178.130 175.900 -0.011 0.000 1.154 42 Y CA 1.439 59.532 58.100 -0.011 0.000 1.149 42 Y CB -0.453 38.000 38.460 -0.011 0.000 0.976 42 Y HN -0.104 nan 8.280 nan 0.000 0.505 43 L N -0.901 120.337 121.223 0.026 0.000 2.093 43 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 43 L C 2.433 179.242 176.870 -0.102 0.000 1.085 43 L CA 1.394 56.190 54.840 -0.073 0.000 0.755 43 L CB -0.632 41.456 42.059 0.048 0.000 0.904 43 L HN 0.129 nan 8.230 nan 0.000 0.435 44 S N -0.952 114.715 115.700 -0.056 0.000 2.428 44 S HA -0.150 4.320 4.470 -0.000 0.000 0.230 44 S C 2.185 176.739 174.600 -0.077 0.000 1.014 44 S CA 1.252 59.421 58.200 -0.051 0.000 0.957 44 S CB -0.037 63.149 63.200 -0.024 0.000 0.784 44 S HN 0.413 nan 8.310 nan 0.000 0.499 45 S N 1.276 116.910 115.700 -0.111 0.000 2.356 45 S HA 0.022 4.492 4.470 -0.000 0.000 0.223 45 S C 0.642 175.155 174.600 -0.145 0.000 1.032 45 S CA 0.617 58.745 58.200 -0.121 0.000 1.005 45 S CB -0.499 62.613 63.200 -0.145 0.000 0.867 45 S HN 0.412 nan 8.310 nan 0.000 0.449 46 L N 3.149 124.242 121.223 -0.217 0.000 2.597 46 L HA 0.121 4.461 4.340 -0.000 0.000 0.271 46 L C 0.490 177.293 176.870 -0.111 0.000 1.157 46 L CA -0.282 54.449 54.840 -0.181 0.000 0.928 46 L CB -0.003 41.916 42.059 -0.233 0.000 1.216 46 L HN 0.485 nan 8.230 nan 0.000 0.481 47 N N -0.253 118.398 118.700 -0.081 0.000 2.204 47 N HA -0.011 4.729 4.740 -0.000 0.000 0.219 47 N C 0.092 175.575 175.510 -0.044 0.000 1.151 47 N CA -0.464 52.553 53.050 -0.056 0.000 0.867 47 N CB 0.035 38.495 38.487 -0.045 0.000 1.043 47 N HN 0.411 nan 8.380 nan 0.000 0.516 48 D N 1.699 122.070 120.400 -0.048 0.000 2.472 48 D HA 0.025 4.665 4.640 -0.000 0.000 0.248 48 D C -1.272 175.012 176.300 -0.027 0.000 1.174 48 D CA -1.417 52.562 54.000 -0.036 0.000 0.883 48 D CB 1.282 42.059 40.800 -0.039 0.000 1.149 48 D HN 0.034 nan 8.370 nan 0.000 0.488 49 P HA -0.207 nan 4.420 nan 0.000 0.216 49 P C 1.776 179.072 177.300 -0.006 0.000 1.167 49 P CA 0.969 64.062 63.100 -0.011 0.000 0.914 49 P CB 0.052 31.748 31.700 -0.006 0.000 0.793 50 I N -1.143 119.426 120.570 -0.002 0.000 2.264 50 I HA -0.240 3.930 4.170 -0.000 0.000 0.248 50 I C 1.782 177.901 176.117 0.004 0.000 1.111 50 I CA 1.602 62.906 61.300 0.007 0.000 1.382 50 I CB -0.358 37.650 38.000 0.014 0.000 1.060 50 I HN -0.111 nan 8.210 nan 0.000 0.418 51 L N 0.924 122.142 121.223 -0.009 0.000 2.353 51 L HA -0.173 4.167 4.340 -0.000 0.000 0.220 51 L C 1.758 178.620 176.870 -0.014 0.000 1.133 51 L CA 0.839 55.670 54.840 -0.014 0.000 0.798 51 L CB -0.741 41.298 42.059 -0.033 0.000 0.922 51 L HN 0.400 nan 8.230 nan 0.000 0.445 52 N N -0.400 118.292 118.700 -0.013 0.000 2.373 52 N HA 0.031 4.771 4.740 -0.000 0.000 0.181 52 N C 0.301 175.808 175.510 -0.006 0.000 1.082 52 N CA 0.227 53.269 53.050 -0.013 0.000 0.885 52 N CB 0.395 38.873 38.487 -0.016 0.000 0.977 52 N HN 0.340 nan 8.380 nan 0.000 0.462 53 K N 1.712 122.113 120.400 0.001 0.000 2.355 53 K HA 0.123 4.443 4.320 -0.000 0.000 0.270 53 K C 0.235 176.838 176.600 0.005 0.000 1.003 53 K CA 0.284 56.575 56.287 0.007 0.000 0.957 53 K CB 0.905 33.415 32.500 0.016 0.000 0.939 53 K HN -0.026 nan 8.250 nan 0.000 0.482 54 K N 0.731 121.133 120.400 0.004 0.000 2.174 54 K HA 0.425 4.745 4.320 -0.000 0.000 0.275 54 K C 0.228 176.828 176.600 0.001 0.000 1.015 54 K CA -0.534 55.751 56.287 -0.004 0.000 0.933 54 K CB 1.437 33.933 32.500 -0.007 0.000 1.025 54 K HN 0.799 nan 8.250 nan 0.000 0.463 55 G N 1.234 110.025 108.800 -0.015 0.000 2.489 55 G HA2 0.389 4.349 3.960 -0.000 0.000 0.305 55 G HA3 0.389 4.349 3.960 -0.000 0.000 0.305 55 G C -1.682 173.178 174.900 -0.066 0.000 1.311 55 G CA -0.926 44.164 45.100 -0.017 0.000 0.813 55 G HN 0.365 nan 8.290 nan 0.000 0.480 56 L N -0.050 121.122 121.223 -0.086 0.000 2.334 56 L HA 0.872 5.212 4.340 -0.000 0.000 0.270 56 L C 0.379 177.085 176.870 -0.274 0.000 1.018 56 L CA -0.895 53.813 54.840 -0.221 0.000 0.811 56 L CB 1.957 43.892 42.059 -0.205 0.000 1.271 56 L HN 0.934 nan 8.230 nan 0.000 0.443 57 A N 1.489 123.957 122.820 -0.587 0.000 2.594 57 A HA 0.879 5.199 4.320 -0.000 0.000 0.295 57 A C -1.691 175.380 177.584 -0.856 0.000 1.071 57 A CA -0.369 51.399 52.037 -0.448 0.000 0.685 57 A CB 1.392 20.281 19.000 -0.185 0.000 1.285 57 A HN 0.454 nan 8.150 nan 0.000 0.405 58 F N 0.208 120.138 119.950 -0.033 0.000 2.596 58 F HA 0.611 5.138 4.527 -0.000 0.000 0.311 58 F C -0.332 175.474 175.800 0.010 0.000 1.116 58 F CA -0.804 57.173 58.000 -0.039 0.000 0.957 58 F CB 2.431 41.372 39.000 -0.098 0.000 1.250 58 F HN 0.364 nan 8.300 nan 0.000 0.444 59 V N 1.677 121.700 119.914 0.181 0.000 2.604 59 V HA 0.671 4.791 4.120 -0.000 0.000 0.305 59 V C -0.514 175.642 176.094 0.105 0.000 1.043 59 V CA -0.475 61.900 62.300 0.126 0.000 0.888 59 V CB 2.353 34.228 31.823 0.087 0.000 0.995 59 V HN 0.854 nan 8.190 nan 0.000 0.429 60 T N 5.927 120.528 114.554 0.077 0.000 2.856 60 T HA 0.703 5.053 4.350 -0.000 0.000 0.283 60 T C -0.689 174.007 174.700 -0.007 0.000 1.008 60 T CA -0.373 61.751 62.100 0.039 0.000 0.997 60 T CB 1.217 70.112 68.868 0.045 0.000 0.992 60 T HN 0.353 nan 8.240 nan 0.000 0.454 61 L N 2.604 123.791 121.223 -0.059 0.000 2.341 61 L HA 0.514 4.854 4.340 -0.000 0.000 0.278 61 L C 0.068 176.839 176.870 -0.165 0.000 1.005 61 L CA -0.770 54.002 54.840 -0.112 0.000 0.818 61 L CB 1.943 43.922 42.059 -0.133 0.000 1.259 61 L HN 0.583 nan 8.230 nan 0.000 0.418 62 E N 2.333 122.428 120.200 -0.175 0.000 2.063 62 E HA 0.288 4.638 4.350 -0.000 0.000 0.265 62 E C -0.435 175.979 176.600 -0.311 0.000 0.919 62 E CA -0.327 55.958 56.400 -0.193 0.000 0.756 62 E CB 1.461 31.080 29.700 -0.136 0.000 1.120 62 E HN 0.628 nan 8.360 nan 0.000 0.414 63 T N -1.135 113.191 114.554 -0.379 0.000 2.919 63 T HA 0.256 4.606 4.350 -0.000 0.000 0.282 63 T C 0.663 175.112 174.700 -0.418 0.000 1.020 63 T CA -0.613 61.147 62.100 -0.567 0.000 0.994 63 T CB 0.455 68.790 68.868 -0.888 0.000 1.180 63 T HN 0.430 nan 8.240 nan 0.000 0.566 64 Y N 0.405 120.519 120.300 -0.311 0.000 2.578 64 Y HA 0.061 4.611 4.550 -0.000 0.000 0.297 64 Y C 1.191 177.083 175.900 -0.013 0.000 1.176 64 Y CA -0.155 57.864 58.100 -0.135 0.000 1.315 64 Y CB -0.103 38.301 38.460 -0.095 0.000 1.031 64 Y HN 0.744 nan 8.280 nan 0.000 0.524 65 Y N -2.372 118.019 120.300 0.151 0.000 2.588 65 Y HA 0.683 5.233 4.550 -0.000 0.000 0.247 65 Y C 0.356 176.404 175.900 0.246 0.000 1.157 65 Y CA -1.060 57.146 58.100 0.176 0.000 1.215 65 Y CB 0.058 38.627 38.460 0.180 0.000 1.245 65 Y HN -0.083 nan 8.280 nan 0.000 0.534 66 G N 0.715 109.739 108.800 0.374 0.000 2.361 66 G HA2 0.021 3.981 3.960 -0.000 0.000 0.331 66 G HA3 0.021 3.981 3.960 -0.000 0.000 0.331 66 G C -2.027 172.846 174.900 -0.045 0.000 1.324 66 G CA -1.268 44.040 45.100 0.345 0.000 0.984 66 G HN 0.105 nan 8.290 nan 0.000 0.586 67 N N 0.772 119.460 118.700 -0.020 0.000 2.527 67 N HA 0.571 5.311 4.740 -0.000 0.000 0.236 67 N C 0.010 175.349 175.510 -0.285 0.000 0.999 67 N CA -0.118 52.856 53.050 -0.126 0.000 0.935 67 N CB 1.397 39.894 38.487 0.017 0.000 1.132 67 N HN 0.596 nan 8.380 nan 0.000 0.511 68 S N 0.536 115.954 115.700 -0.470 0.000 2.584 68 S HA 0.502 4.972 4.470 -0.000 0.000 0.273 68 S C 0.442 174.994 174.600 -0.080 0.000 1.311 68 S CA -0.411 57.552 58.200 -0.394 0.000 1.034 68 S CB 1.263 64.253 63.200 -0.349 0.000 0.939 68 S HN 0.485 nan 8.310 nan 0.000 0.513 69 T N -0.337 114.242 114.554 0.041 0.000 2.900 69 T HA 0.333 4.683 4.350 -0.000 0.000 0.303 69 T C 1.121 175.893 174.700 0.120 0.000 1.142 69 T CA -0.446 61.707 62.100 0.089 0.000 1.007 69 T CB 1.524 70.462 68.868 0.116 0.000 1.156 69 T HN 0.436 nan 8.240 nan 0.000 0.490 70 S N 1.812 117.593 115.700 0.135 0.000 2.402 70 S HA -0.053 4.417 4.470 -0.000 0.000 0.233 70 S C 0.935 175.629 174.600 0.156 0.000 1.030 70 S CA 1.769 60.054 58.200 0.141 0.000 1.003 70 S CB -0.965 62.334 63.200 0.165 0.000 0.813 70 S HN 0.584 nan 8.310 nan 0.000 0.477 71 L N -0.584 120.746 121.223 0.180 0.000 2.376 71 L HA 0.698 5.038 4.340 -0.000 0.000 0.267 71 L C 1.080 178.038 176.870 0.146 0.000 1.035 71 L CA -0.692 54.246 54.840 0.164 0.000 0.800 71 L CB 0.593 42.753 42.059 0.169 0.000 1.290 71 L HN 0.094 nan 8.230 nan 0.000 0.462 72 R N -0.267 120.311 120.500 0.130 0.000 2.195 72 R HA 0.662 5.002 4.340 -0.000 0.000 0.197 72 R C 0.209 176.577 176.300 0.115 0.000 0.990 72 R CA 0.370 56.544 56.100 0.124 0.000 1.048 72 R CB 0.148 30.507 30.300 0.098 0.000 0.997 72 R HN 1.255 nan 8.270 nan 0.000 0.502 73 G N -0.177 108.689 108.800 0.110 0.000 2.764 73 G HA2 0.098 4.058 3.960 -0.000 0.000 0.678 73 G HA3 0.098 4.058 3.960 -0.000 0.000 0.678 73 G C -0.189 174.757 174.900 0.078 0.000 1.341 73 G CA -0.912 44.246 45.100 0.097 0.000 0.836 73 G HN 0.688 nan 8.290 nan 0.000 0.632 74 C N 0.326 119.669 119.300 0.073 0.000 4.395 74 C HA 0.078 4.538 4.460 -0.000 0.000 0.314 74 C C 0.354 175.382 174.990 0.063 0.000 1.198 74 C CA 0.698 59.749 59.018 0.056 0.000 2.199 74 C CB -2.558 25.207 27.740 0.041 0.000 1.280 74 C HN 2.311 nan 8.230 nan 0.000 0.686 75 I N -0.348 120.272 120.570 0.084 0.000 2.761 75 I HA 0.483 4.653 4.170 -0.000 0.000 0.285 75 I C 0.371 176.555 176.117 0.111 0.000 1.619 75 I CA 1.332 62.681 61.300 0.082 0.000 1.186 75 I CB 0.313 38.352 38.000 0.065 0.000 1.602 75 I HN 1.866 nan 8.210 nan 0.000 0.424 76 G N 5.634 114.502 108.800 0.114 0.000 3.035 76 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.242 76 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.242 76 G C 0.100 175.127 174.900 0.213 0.000 1.524 76 G CA 0.607 45.787 45.100 0.133 0.000 1.038 76 G HN 1.858 nan 8.290 nan 0.000 0.561 77 Y N -1.350 118.983 120.300 0.054 0.000 4.234 77 Y HA 0.016 4.566 4.550 -0.000 0.000 0.239 77 Y C 0.095 176.028 175.900 0.056 0.000 1.197 77 Y CA 1.302 59.403 58.100 0.002 0.000 2.027 77 Y CB -1.256 37.157 38.460 -0.078 0.000 1.619 77 Y HN 1.478 nan 8.280 nan 0.000 0.704 78 V N 1.322 121.301 119.914 0.108 0.000 3.235 78 V HA 0.138 4.258 4.120 -0.000 0.000 0.245 78 V C 0.029 176.134 176.094 0.017 0.000 1.037 78 V CA -0.821 61.496 62.300 0.029 0.000 0.993 78 V CB 1.045 32.847 31.823 -0.035 0.000 1.003 78 V HN 0.222 nan 8.190 nan 0.000 0.506 79 E N 2.918 123.111 120.200 -0.012 0.000 3.788 79 E HA 0.695 5.045 4.350 -0.000 0.000 0.520 79 E C 0.572 177.137 176.600 -0.058 0.000 0.441 79 E CA -0.266 56.108 56.400 -0.044 0.000 3.107 79 E CB 0.567 30.209 29.700 -0.097 0.000 2.281 79 E HN 0.677 nan 8.360 nan 0.000 0.492 80 A N 1.234 124.011 122.820 -0.072 0.000 2.267 80 A HA 0.458 4.778 4.320 -0.000 0.000 0.315 80 A C 0.002 177.542 177.584 -0.073 0.000 1.297 80 A CA -0.720 51.282 52.037 -0.058 0.000 0.865 80 A CB 0.279 19.253 19.000 -0.044 0.000 1.165 80 A HN 0.215 nan 8.150 nan 0.000 0.513 81 V N 1.252 121.128 119.914 -0.062 0.000 2.953 81 V HA 0.334 4.454 4.120 -0.000 0.000 0.304 81 V C 0.869 176.932 176.094 -0.052 0.000 1.138 81 V CA 1.286 63.551 62.300 -0.060 0.000 1.266 81 V CB 0.192 31.994 31.823 -0.036 0.000 0.923 81 V HN 1.475 nan 8.190 nan 0.000 0.505 82 A N 5.304 128.092 122.820 -0.053 0.000 2.540 82 A HA 0.749 5.069 4.320 -0.000 0.000 0.291 82 A C -3.213 174.350 177.584 -0.034 0.000 1.083 82 A CA -1.450 50.562 52.037 -0.042 0.000 0.650 82 A CB 1.307 20.277 19.000 -0.051 0.000 1.292 82 A HN 0.583 nan 8.150 nan 0.000 0.435 83 P HA 0.191 nan 4.420 nan 0.000 0.263 83 P C 1.070 178.359 177.300 -0.019 0.000 1.195 83 P CA 0.045 63.134 63.100 -0.018 0.000 0.762 83 P CB 0.335 32.025 31.700 -0.017 0.000 0.799 84 L N 3.934 125.151 121.223 -0.010 0.000 2.010 84 L HA -0.311 4.029 4.340 -0.000 0.000 0.219 84 L C 2.361 179.231 176.870 -0.001 0.000 1.077 84 L CA 2.181 57.020 54.840 -0.002 0.000 0.773 84 L CB -0.809 41.261 42.059 0.017 0.000 0.892 84 L HN 0.518 nan 8.230 nan 0.000 0.436 85 K N 0.002 120.400 120.400 -0.003 0.000 2.147 85 K HA -0.239 4.081 4.320 -0.000 0.000 0.205 85 K C 1.880 178.488 176.600 0.013 0.000 1.049 85 K CA 1.791 58.081 56.287 0.004 0.000 0.936 85 K CB -0.308 32.183 32.500 -0.016 0.000 0.722 85 K HN 0.427 nan 8.250 nan 0.000 0.446 86 E N 1.244 121.443 120.200 -0.002 0.000 2.028 86 E HA -0.126 4.224 4.350 -0.000 0.000 0.190 86 E C 2.076 178.667 176.600 -0.015 0.000 0.984 86 E CA 0.767 57.164 56.400 -0.004 0.000 0.800 86 E CB -0.029 29.663 29.700 -0.014 0.000 0.758 86 E HN 0.447 nan 8.360 nan 0.000 0.448 87 I N 0.503 121.052 120.570 -0.034 0.000 2.617 87 I HA -0.160 4.010 4.170 -0.000 0.000 0.256 87 I C 1.979 178.063 176.117 -0.056 0.000 1.167 87 I CA 0.402 61.663 61.300 -0.064 0.000 1.469 87 I CB 0.237 38.176 38.000 -0.103 0.000 1.098 87 I HN 0.051 nan 8.210 nan 0.000 0.436 88 V N -0.152 119.748 119.914 -0.023 0.000 2.379 88 V HA -0.237 3.883 4.120 -0.000 0.000 0.245 88 V C 2.534 178.641 176.094 0.023 0.000 1.044 88 V CA 1.989 64.291 62.300 0.003 0.000 1.036 88 V CB -0.239 31.602 31.823 0.030 0.000 0.664 88 V HN 0.497 nan 8.190 nan 0.000 0.453 89 S N -0.305 115.414 115.700 0.031 0.000 2.348 89 S HA -0.276 4.194 4.470 -0.000 0.000 0.221 89 S C 2.160 176.776 174.600 0.027 0.000 1.033 89 S CA 2.202 60.429 58.200 0.045 0.000 1.010 89 S CB -0.287 62.949 63.200 0.059 0.000 0.891 89 S HN 0.587 nan 8.310 nan 0.000 0.442 90 K N 0.530 120.934 120.400 0.006 0.000 2.063 90 K HA -0.073 4.247 4.320 -0.000 0.000 0.208 90 K C 2.113 178.716 176.600 0.005 0.000 1.048 90 K CA 1.386 57.670 56.287 -0.005 0.000 0.928 90 K CB -0.551 31.934 32.500 -0.025 0.000 0.713 90 K HN 0.411 nan 8.250 nan 0.000 0.442 91 A N 0.742 123.559 122.820 -0.006 0.000 1.969 91 A HA -0.006 4.314 4.320 -0.000 0.000 0.218 91 A C 2.280 179.896 177.584 0.052 0.000 1.169 91 A CA 1.547 53.587 52.037 0.005 0.000 0.635 91 A CB -0.651 18.325 19.000 -0.039 0.000 0.810 91 A HN 0.486 nan 8.150 nan 0.000 0.445 92 A N 0.156 123.012 122.820 0.060 0.000 1.877 92 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 92 A C 2.096 179.757 177.584 0.130 0.000 1.186 92 A CA 1.538 53.627 52.037 0.087 0.000 0.620 92 A CB -0.594 18.457 19.000 0.086 0.000 0.822 92 A HN 0.483 nan 8.150 nan 0.000 0.443 93 I N -0.281 120.368 120.570 0.131 0.000 2.226 93 I HA -0.264 3.905 4.170 -0.000 0.000 0.245 93 I C 2.907 179.176 176.117 0.254 0.000 1.100 93 I CA 1.022 62.447 61.300 0.208 0.000 1.374 93 I CB -0.262 37.772 38.000 0.057 0.000 1.057 93 I HN 0.358 nan 8.210 nan 0.000 0.413 94 A N 0.566 123.472 122.820 0.143 0.000 1.969 94 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 94 A C 2.477 180.150 177.584 0.147 0.000 1.169 94 A CA 1.608 53.727 52.037 0.137 0.000 0.635 94 A CB -0.623 18.426 19.000 0.083 0.000 0.810 94 A HN 0.425 nan 8.150 nan 0.000 0.445 95 A N -0.618 122.276 122.820 0.123 0.000 2.014 95 A HA 0.335 4.655 4.320 -0.000 0.000 0.218 95 A C 2.279 179.899 177.584 0.059 0.000 1.163 95 A CA 1.609 53.697 52.037 0.086 0.000 0.652 95 A CB -0.524 18.514 19.000 0.063 0.000 0.808 95 A HN 0.901 nan 8.150 nan 0.000 0.449 96 A N -2.004 120.875 122.820 0.099 0.000 1.997 96 A HA 0.402 4.721 4.320 -0.000 0.000 0.212 96 A C 1.548 179.017 177.584 -0.192 0.000 1.178 96 A CA 0.921 52.929 52.037 -0.048 0.000 0.698 96 A CB -0.204 18.756 19.000 -0.068 0.000 0.842 96 A HN 0.431 nan 8.150 nan 0.000 0.458 97 F N -1.132 118.855 119.950 0.061 0.000 2.711 97 F HA 0.164 4.691 4.527 -0.000 0.000 0.296 97 F C 2.185 178.025 175.800 0.066 0.000 1.096 97 F CA 0.775 58.812 58.000 0.061 0.000 1.280 97 F CB 0.257 39.280 39.000 0.038 0.000 1.060 97 F HN 0.035 nan 8.300 nan 0.000 0.608 98 S N -1.387 114.463 115.700 0.249 0.000 2.503 98 S HA -0.043 4.427 4.470 -0.000 0.000 0.217 98 S C 0.471 175.161 174.600 0.151 0.000 0.999 98 S CA -0.061 58.242 58.200 0.171 0.000 0.914 98 S CB -0.172 63.109 63.200 0.135 0.000 0.782 98 S HN 0.161 nan 8.310 nan 0.000 0.520 99 D N 3.539 124.043 120.400 0.174 0.000 2.451 99 D HA 0.009 4.649 4.640 -0.000 0.000 0.254 99 D C -1.510 174.910 176.300 0.200 0.000 1.204 99 D CA -1.181 52.949 54.000 0.217 0.000 0.896 99 D CB 1.137 42.130 40.800 0.322 0.000 1.136 99 D HN 0.118 nan 8.370 nan 0.000 0.499 100 P HA -0.070 nan 4.420 nan 0.000 0.239 100 P C 0.524 177.823 177.300 -0.001 0.000 1.184 100 P CA 0.567 63.705 63.100 0.063 0.000 0.760 100 P CB 0.290 32.018 31.700 0.046 0.000 0.884 101 R N -1.722 118.763 120.500 -0.024 0.000 2.362 101 R HA 0.292 4.632 4.340 -0.000 0.000 0.227 101 R C 0.064 175.999 176.300 -0.608 0.000 0.905 101 R CA 0.108 56.011 56.100 -0.328 0.000 1.067 101 R CB 0.110 30.116 30.300 -0.488 0.000 1.078 101 R HN 0.180 nan 8.270 nan 0.000 0.516 102 F N -0.050 119.850 119.950 -0.084 0.000 2.599 102 F HA 0.443 4.970 4.527 -0.000 0.000 0.311 102 F C -2.202 173.477 175.800 -0.202 0.000 1.076 102 F CA -3.100 54.774 58.000 -0.211 0.000 0.937 102 F CB 1.003 39.875 39.000 -0.214 0.000 1.282 102 F HN -0.290 nan 8.300 nan 0.000 0.460 103 P HA 0.261 nan 4.420 nan 0.000 0.273 103 P C -2.658 174.632 177.300 -0.017 0.000 1.250 103 P CA -1.041 62.015 63.100 -0.074 0.000 0.793 103 P CB -0.093 31.529 31.700 -0.130 0.000 1.011 104 P HA 0.107 nan 4.420 nan 0.000 0.271 104 P C -0.204 177.030 177.300 -0.111 0.000 1.218 104 P CA -0.217 62.850 63.100 -0.055 0.000 0.780 104 P CB 0.363 32.087 31.700 0.041 0.000 0.901 105 L N 1.987 123.016 121.223 -0.323 0.000 2.514 105 L HA 0.052 4.392 4.340 -0.000 0.000 0.280 105 L C 0.539 177.326 176.870 -0.138 0.000 1.223 105 L CA 0.493 55.224 54.840 -0.181 0.000 0.864 105 L CB 0.313 42.174 42.059 -0.330 0.000 1.118 105 L HN 0.558 nan 8.230 nan 0.000 0.494 106 S N 3.170 118.877 115.700 0.012 0.000 2.565 106 S HA 0.311 4.781 4.470 -0.000 0.000 0.290 106 S C 0.607 175.235 174.600 0.047 0.000 1.150 106 S CA -0.937 57.284 58.200 0.035 0.000 1.058 106 S CB 1.901 65.151 63.200 0.084 0.000 1.032 106 S HN 0.655 nan 8.310 nan 0.000 0.510 107 K N 1.722 122.147 120.400 0.041 0.000 2.152 107 K HA -0.054 4.266 4.320 -0.000 0.000 0.206 107 K C 2.127 178.795 176.600 0.112 0.000 1.048 107 K CA 1.393 57.713 56.287 0.056 0.000 0.933 107 K CB -0.702 31.809 32.500 0.018 0.000 0.721 107 K HN 0.814 nan 8.250 nan 0.000 0.447 108 G N 1.318 110.169 108.800 0.085 0.000 2.422 108 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.218 108 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.218 108 G C 1.102 176.052 174.900 0.083 0.000 1.140 108 G CA 0.484 45.634 45.100 0.083 0.000 0.775 108 G HN 0.326 nan 8.290 nan 0.000 0.545 109 E N -0.689 119.552 120.200 0.069 0.000 2.447 109 E HA 0.123 4.473 4.350 -0.000 0.000 0.195 109 E C 1.681 178.251 176.600 -0.051 0.000 1.028 109 E CA -0.458 55.940 56.400 -0.003 0.000 0.876 109 E CB -0.015 29.649 29.700 -0.059 0.000 0.885 109 E HN 0.431 nan 8.360 nan 0.000 0.500 110 F N 2.593 122.480 119.950 -0.105 0.000 2.161 110 F HA -0.212 4.315 4.527 -0.000 0.000 0.300 110 F C 1.485 177.221 175.800 -0.107 0.000 1.089 110 F CA 1.514 59.447 58.000 -0.112 0.000 1.282 110 F CB 0.094 39.051 39.000 -0.071 0.000 1.010 110 F HN -0.080 nan 8.300 nan 0.000 0.485 111 D N 0.100 120.349 120.400 -0.252 0.000 2.310 111 D HA -0.130 4.509 4.640 -0.000 0.000 0.212 111 D C 0.863 176.968 176.300 -0.325 0.000 0.965 111 D CA 0.852 54.651 54.000 -0.336 0.000 0.879 111 D CB -0.403 40.345 40.800 -0.087 0.000 0.921 111 D HN 0.457 nan 8.370 nan 0.000 0.510 112 N N 1.053 119.565 118.700 -0.312 0.000 2.251 112 N HA 0.095 4.835 4.740 -0.000 0.000 0.217 112 N C 0.752 175.952 175.510 -0.517 0.000 1.124 112 N CA -0.073 52.735 53.050 -0.402 0.000 0.843 112 N CB 0.728 38.913 38.487 -0.503 0.000 1.024 112 N HN 0.404 nan 8.380 nan 0.000 0.501 113 I N -1.993 118.304 120.570 -0.455 0.000 2.532 113 I HA 0.446 4.616 4.170 -0.000 0.000 0.292 113 I C -0.308 175.623 176.117 -0.311 0.000 1.014 113 I CA -0.650 60.413 61.300 -0.395 0.000 1.340 113 I CB 0.991 38.789 38.000 -0.335 0.000 1.422 113 I HN -0.267 nan 8.210 nan 0.000 0.528 114 I N 6.496 126.919 120.570 -0.245 0.000 2.382 114 I HA 0.387 4.557 4.170 -0.000 0.000 0.285 114 I C -0.140 175.907 176.117 -0.118 0.000 1.007 114 I CA -0.476 60.726 61.300 -0.165 0.000 1.142 114 I CB 1.474 39.392 38.000 -0.137 0.000 1.289 114 I HN 0.513 nan 8.210 nan 0.000 0.453 115 I N 6.024 126.542 120.570 -0.086 0.000 2.428 115 I HA 0.238 4.408 4.170 -0.000 0.000 0.289 115 I C 0.271 176.393 176.117 0.009 0.000 1.019 115 I CA -0.123 61.155 61.300 -0.037 0.000 1.351 115 I CB 1.088 39.075 38.000 -0.021 0.000 1.412 115 I HN 0.622 nan 8.210 nan 0.000 0.513 116 E N 6.173 126.393 120.200 0.033 0.000 2.218 116 E HA 0.496 4.846 4.350 -0.000 0.000 0.263 116 E C -1.809 174.857 176.600 0.109 0.000 0.879 116 E CA -0.598 55.846 56.400 0.073 0.000 0.762 116 E CB 2.063 31.796 29.700 0.054 0.000 1.166 116 E HN 0.356 nan 8.360 nan 0.000 0.415 117 V N 3.677 123.690 119.914 0.166 0.000 2.459 117 V HA 0.412 4.532 4.120 -0.000 0.000 0.295 117 V C -0.218 175.997 176.094 0.202 0.000 1.029 117 V CA -0.529 61.888 62.300 0.195 0.000 0.874 117 V CB 1.913 33.874 31.823 0.230 0.000 0.985 117 V HN 0.742 nan 8.190 nan 0.000 0.438 118 T N 4.326 118.997 114.554 0.194 0.000 2.792 118 T HA 0.649 4.999 4.350 -0.000 0.000 0.280 118 T C -0.447 174.386 174.700 0.221 0.000 0.990 118 T CA -0.366 61.844 62.100 0.183 0.000 0.960 118 T CB 1.634 70.639 68.868 0.228 0.000 0.939 118 T HN 0.364 nan 8.240 nan 0.000 0.439 119 V N 4.551 124.555 119.914 0.150 0.000 2.715 119 V HA 0.653 4.773 4.120 -0.000 0.000 0.310 119 V C -0.564 175.632 176.094 0.169 0.000 1.054 119 V CA -0.910 61.475 62.300 0.142 0.000 0.928 119 V CB 1.820 33.724 31.823 0.136 0.000 1.007 119 V HN 0.714 nan 8.190 nan 0.000 0.437 120 L N 2.900 124.224 121.223 0.169 0.000 2.436 120 L HA 0.539 4.879 4.340 -0.000 0.000 0.268 120 L C 0.388 177.345 176.870 0.145 0.000 0.974 120 L CA -0.563 54.409 54.840 0.219 0.000 0.826 120 L CB 2.619 44.827 42.059 0.248 0.000 1.291 120 L HN 0.840 nan 8.230 nan 0.000 0.406 121 T N -1.075 113.595 114.554 0.193 0.000 2.802 121 T HA 0.100 4.450 4.350 -0.000 0.000 0.305 121 T C 0.056 174.818 174.700 0.104 0.000 1.053 121 T CA -0.584 61.600 62.100 0.140 0.000 1.058 121 T CB 1.020 69.984 68.868 0.160 0.000 0.988 121 T HN 0.587 nan 8.240 nan 0.000 0.539 122 K N 2.005 122.444 120.400 0.066 0.000 2.416 122 K HA 0.175 4.495 4.320 -0.000 0.000 0.283 122 K C -2.466 174.179 176.600 0.074 0.000 1.037 122 K CA -1.616 54.690 56.287 0.032 0.000 0.995 122 K CB -0.193 32.322 32.500 0.024 0.000 0.938 122 K HN 0.343 nan 8.250 nan 0.000 0.475 123 P HA -0.049 nan 4.420 nan 0.000 0.262 123 P C -1.127 176.238 177.300 0.108 0.000 1.199 123 P CA 0.328 63.503 63.100 0.126 0.000 0.763 123 P CB 0.609 32.340 31.700 0.052 0.000 0.790 124 Q N 2.103 121.980 119.800 0.129 0.000 2.309 124 Q HA 0.241 4.581 4.340 -0.000 0.000 0.264 124 Q C -0.028 176.022 176.000 0.082 0.000 1.008 124 Q CA -0.727 55.129 55.803 0.089 0.000 0.853 124 Q CB 2.146 30.932 28.738 0.081 0.000 1.314 124 Q HN 0.471 nan 8.270 nan 0.000 0.448 125 E N 2.445 122.683 120.200 0.063 0.000 2.360 125 E HA 0.138 4.488 4.350 -0.000 0.000 0.269 125 E C -0.714 175.917 176.600 0.052 0.000 1.022 125 E CA -0.195 56.239 56.400 0.057 0.000 0.887 125 E CB 0.556 30.284 29.700 0.047 0.000 0.990 125 E HN 0.463 nan 8.360 nan 0.000 0.426 126 I N 4.803 125.403 120.570 0.050 0.000 2.281 126 I HA 0.104 4.274 4.170 -0.000 0.000 0.293 126 I C -0.428 175.717 176.117 0.047 0.000 1.085 126 I CA -0.377 60.951 61.300 0.047 0.000 1.257 126 I CB 0.588 38.614 38.000 0.043 0.000 1.430 126 I HN 0.400 nan 8.210 nan 0.000 0.489 127 D N 7.116 127.543 120.400 0.044 0.000 2.380 127 D HA 0.329 4.969 4.640 -0.000 0.000 0.230 127 D C -0.549 175.778 176.300 0.045 0.000 1.154 127 D CA 0.132 54.157 54.000 0.042 0.000 0.859 127 D CB 1.973 42.794 40.800 0.036 0.000 1.045 127 D HN 0.103 nan 8.370 nan 0.000 0.495 128 V N 2.766 122.710 119.914 0.050 0.000 2.577 128 V HA 0.028 4.148 4.120 -0.000 0.000 0.294 128 V C 1.318 177.445 176.094 0.056 0.000 1.052 128 V CA -0.805 61.529 62.300 0.056 0.000 0.891 128 V CB 1.863 33.728 31.823 0.070 0.000 1.017 128 V HN 0.488 nan 8.190 nan 0.000 0.436 129 E N 3.913 124.142 120.200 0.048 0.000 2.149 129 E HA -0.285 4.065 4.350 -0.000 0.000 0.215 129 E C 0.994 177.624 176.600 0.049 0.000 1.055 129 E CA 2.358 58.784 56.400 0.043 0.000 0.870 129 E CB 0.141 29.866 29.700 0.040 0.000 0.764 129 E HN 0.759 nan 8.360 nan 0.000 0.463 130 N N -0.987 117.754 118.700 0.069 0.000 2.492 130 N HA 0.103 4.843 4.740 -0.000 0.000 0.289 130 N C -0.121 175.452 175.510 0.105 0.000 1.133 130 N CA -0.362 52.741 53.050 0.088 0.000 0.961 130 N CB 1.002 39.565 38.487 0.125 0.000 1.186 130 N HN -0.059 nan 8.380 nan 0.000 0.493 131 R N 1.627 122.178 120.500 0.085 0.000 2.397 131 R HA 0.111 4.451 4.340 -0.000 0.000 0.241 131 R C 0.819 177.247 176.300 0.214 0.000 0.914 131 R CA 0.044 56.206 56.100 0.105 0.000 1.071 131 R CB -0.322 29.973 30.300 -0.009 0.000 1.116 131 R HN 0.738 nan 8.270 nan 0.000 0.524 132 W N 2.213 123.578 121.300 0.108 0.000 2.699 132 W HA -0.090 4.570 4.660 0.000 0.000 0.249 132 W C 1.412 178.034 176.519 0.171 0.000 1.280 132 W CA 0.639 58.066 57.345 0.135 0.000 1.345 132 W CB 0.732 30.226 29.460 0.056 0.000 1.128 132 W HN 0.016 nan 8.180 nan 0.000 0.642 133 E N -0.097 120.349 120.200 0.411 0.000 2.630 133 E HA -0.022 4.328 4.350 -0.000 0.000 0.218 133 E C 1.444 178.163 176.600 0.198 0.000 0.977 133 E CA -0.055 56.504 56.400 0.264 0.000 1.038 133 E CB -1.025 28.777 29.700 0.170 0.000 1.051 133 E HN 0.273 nan 8.360 nan 0.000 0.487 134 L N 1.782 123.141 121.223 0.226 0.000 2.081 134 L HA -0.045 4.295 4.340 -0.000 0.000 0.212 134 L C -0.894 176.010 176.870 0.057 0.000 1.080 134 L CA 2.046 56.968 54.840 0.138 0.000 0.754 134 L CB -1.061 41.103 42.059 0.174 0.000 0.893 134 L HN 0.037 nan 8.230 nan 0.000 0.433 135 P HA -0.154 nan 4.420 nan 0.000 0.223 135 P C 1.093 178.404 177.300 0.017 0.000 1.144 135 P CA 1.151 64.228 63.100 -0.038 0.000 0.783 135 P CB -0.044 31.635 31.700 -0.034 0.000 0.771 136 K N -0.389 120.042 120.400 0.052 0.000 2.116 136 K HA 0.007 4.327 4.320 -0.000 0.000 0.203 136 K C 1.412 178.034 176.600 0.037 0.000 1.052 136 K CA 1.021 57.336 56.287 0.047 0.000 0.952 136 K CB -0.275 32.260 32.500 0.058 0.000 0.729 136 K HN 0.161 nan 8.250 nan 0.000 0.446 137 K N 0.840 121.262 120.400 0.038 0.000 2.551 137 K HA 0.171 4.491 4.320 -0.000 0.000 0.192 137 K C 0.747 177.361 176.600 0.024 0.000 1.027 137 K CA 0.217 56.524 56.287 0.033 0.000 1.059 137 K CB -0.035 32.488 32.500 0.038 0.000 0.831 137 K HN 0.183 nan 8.250 nan 0.000 0.508 138 I N 0.574 121.156 120.570 0.020 0.000 2.646 138 I HA 0.251 4.421 4.170 -0.000 0.000 0.299 138 I C -0.574 175.569 176.117 0.043 0.000 1.036 138 I CA -0.937 60.380 61.300 0.028 0.000 1.074 138 I CB 2.038 40.047 38.000 0.016 0.000 1.258 138 I HN -0.253 nan 8.210 nan 0.000 0.430 139 K N 4.400 124.831 120.400 0.052 0.000 2.613 139 K HA 0.445 4.765 4.320 -0.000 0.000 0.248 139 K C -1.160 175.454 176.600 0.023 0.000 0.959 139 K CA -0.663 55.644 56.287 0.033 0.000 0.855 139 K CB 2.386 34.895 32.500 0.016 0.000 1.143 139 K HN 0.235 nan 8.250 nan 0.000 0.437 140 V N 2.179 122.096 119.914 0.005 0.000 2.599 140 V HA 0.116 4.236 4.120 -0.000 0.000 0.300 140 V C 1.453 177.485 176.094 -0.104 0.000 1.034 140 V CA 1.590 63.841 62.300 -0.082 0.000 1.115 140 V CB 0.563 32.334 31.823 -0.086 0.000 0.934 140 V HN 1.140 nan 8.190 nan 0.000 0.485 141 G N 3.473 112.176 108.800 -0.162 0.000 2.195 141 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.246 141 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.246 141 G C 0.678 175.523 174.900 -0.092 0.000 0.984 141 G CA 0.612 45.633 45.100 -0.132 0.000 0.633 141 G HN 0.766 nan 8.290 nan 0.000 0.525 142 E N -0.577 119.581 120.200 -0.071 0.000 2.475 142 E HA 0.135 4.485 4.350 -0.000 0.000 0.205 142 E C -0.334 176.233 176.600 -0.054 0.000 0.822 142 E CA 0.001 56.373 56.400 -0.046 0.000 1.240 142 E CB 0.599 30.286 29.700 -0.022 0.000 1.222 142 E HN 0.336 nan 8.360 nan 0.000 0.581 143 D N 0.323 120.701 120.400 -0.037 0.000 2.181 143 D HA 0.381 5.021 4.640 -0.000 0.000 0.248 143 D C -0.269 175.959 176.300 -0.120 0.000 1.020 143 D CA -0.162 53.792 54.000 -0.075 0.000 0.891 143 D CB 1.714 42.515 40.800 0.001 0.000 1.187 143 D HN 0.200 nan 8.370 nan 0.000 0.443 144 G N 0.426 108.881 108.800 -0.576 0.000 2.410 144 G HA2 0.647 4.607 3.960 -0.000 0.000 0.330 144 G HA3 0.647 4.607 3.960 -0.000 0.000 0.330 144 G C -0.702 173.890 174.900 -0.513 0.000 1.142 144 G CA -0.474 44.108 45.100 -0.863 0.000 0.902 144 G HN 0.339 nan 8.290 nan 0.000 0.491 145 L N 0.484 121.598 121.223 -0.182 0.000 2.341 145 L HA 0.619 4.959 4.340 -0.000 0.000 0.267 145 L C -0.606 176.315 176.870 0.084 0.000 1.009 145 L CA -0.865 53.894 54.840 -0.136 0.000 0.819 145 L CB 2.472 44.222 42.059 -0.516 0.000 1.323 145 L HN 0.289 nan 8.230 nan 0.000 0.425 146 I N 2.232 122.857 120.570 0.093 0.000 2.512 146 I HA 0.363 4.533 4.170 -0.000 0.000 0.287 146 I C -1.045 175.108 176.117 0.061 0.000 1.069 146 I CA -0.623 60.749 61.300 0.120 0.000 1.056 146 I CB 2.480 40.581 38.000 0.168 0.000 1.229 146 I HN 0.151 nan 8.210 nan 0.000 0.429 147 V N 6.312 126.259 119.914 0.056 0.000 2.384 147 V HA 0.425 4.545 4.120 -0.000 0.000 0.287 147 V C -0.235 175.922 176.094 0.103 0.000 1.020 147 V CA -0.396 61.941 62.300 0.062 0.000 0.850 147 V CB 1.820 33.668 31.823 0.041 0.000 0.987 147 V HN 0.690 nan 8.190 nan 0.000 0.436 148 E N 3.151 123.423 120.200 0.119 0.000 2.312 148 E HA 0.654 5.004 4.350 -0.000 0.000 0.267 148 E C -1.929 174.803 176.600 0.220 0.000 0.894 148 E CA -0.860 55.629 56.400 0.148 0.000 0.773 148 E CB 3.025 32.783 29.700 0.097 0.000 1.241 148 E HN 0.628 nan 8.360 nan 0.000 0.432 149 Y N 1.035 121.395 120.300 0.099 0.000 2.237 149 Y HA 0.357 4.907 4.550 0.000 0.000 0.316 149 Y C -0.190 175.807 175.900 0.163 0.000 1.236 149 Y CA 0.585 58.736 58.100 0.085 0.000 1.257 149 Y CB 0.456 38.927 38.460 0.019 0.000 1.272 149 Y HN 0.774 nan 8.280 nan 0.000 0.394 150 G N 4.196 112.764 108.800 -0.387 0.000 2.562 150 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.250 150 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.250 150 G C 0.316 175.199 174.900 -0.028 0.000 1.269 150 G CA 0.219 45.193 45.100 -0.209 0.000 0.919 150 G HN 1.382 nan 8.290 nan 0.000 0.574 151 I N -2.456 118.114 120.570 0.001 0.000 4.225 151 I HA 0.453 4.623 4.170 -0.000 0.000 0.327 151 I C 1.231 177.320 176.117 -0.046 0.000 1.422 151 I CA -0.151 61.142 61.300 -0.010 0.000 1.150 151 I CB 0.374 38.360 38.000 -0.023 0.000 1.192 151 I HN 0.209 nan 8.210 nan 0.000 0.440 152 L N 0.421 121.589 121.223 -0.091 0.000 2.664 152 L HA 0.340 4.680 4.340 -0.000 0.000 0.233 152 L C -0.541 175.944 176.870 -0.642 0.000 1.113 152 L CA 0.326 54.948 54.840 -0.364 0.000 0.896 152 L CB -0.207 41.551 42.059 -0.502 0.000 1.163 152 L HN 0.157 nan 8.230 nan 0.000 0.497 153 Y N -0.696 119.654 120.300 0.082 0.000 2.327 153 Y HA 0.605 5.155 4.550 0.000 0.000 0.325 153 Y C -0.071 175.882 175.900 0.087 0.000 0.999 153 Y CA -1.053 57.105 58.100 0.097 0.000 1.195 153 Y CB 1.702 40.259 38.460 0.161 0.000 1.132 153 Y HN -0.060 nan 8.280 nan 0.000 0.455 154 S N 0.934 116.730 115.700 0.161 0.000 2.592 154 S HA 0.853 5.323 4.470 -0.000 0.000 0.275 154 S C -0.663 173.996 174.600 0.098 0.000 1.169 154 S CA -0.836 57.438 58.200 0.123 0.000 0.958 154 S CB 1.491 64.742 63.200 0.084 0.000 1.095 154 S HN 0.931 nan 8.310 nan 0.000 0.471 155 G N 0.858 109.714 108.800 0.094 0.000 2.524 155 G HA2 0.759 4.719 3.960 -0.000 0.000 0.310 155 G HA3 0.759 4.719 3.960 -0.000 0.000 0.310 155 G C -1.662 173.289 174.900 0.085 0.000 1.279 155 G CA -0.915 44.232 45.100 0.078 0.000 0.974 155 G HN 1.136 nan 8.290 nan 0.000 0.484 156 L N 1.012 122.296 121.223 0.101 0.000 2.482 156 L HA 0.809 5.149 4.340 -0.000 0.000 0.263 156 L C -1.617 175.350 176.870 0.162 0.000 0.957 156 L CA -0.711 54.221 54.840 0.152 0.000 0.836 156 L CB 1.962 44.129 42.059 0.179 0.000 1.324 156 L HN 0.481 nan 8.230 nan 0.000 0.406 157 L N 4.866 126.215 121.223 0.210 0.000 2.408 157 L HA 0.548 4.887 4.340 -0.000 0.000 0.268 157 L C -0.747 176.282 176.870 0.265 0.000 0.986 157 L CA -0.703 54.283 54.840 0.243 0.000 0.820 157 L CB 2.215 44.508 42.059 0.390 0.000 1.303 157 L HN 0.629 nan 8.230 nan 0.000 0.411 158 L N 3.375 124.708 121.223 0.183 0.000 2.453 158 L HA 0.232 4.572 4.340 -0.000 0.000 0.261 158 L C -1.430 175.469 176.870 0.048 0.000 1.179 158 L CA -1.479 53.452 54.840 0.151 0.000 0.813 158 L CB 0.466 42.557 42.059 0.052 0.000 1.110 158 L HN 0.402 nan 8.230 nan 0.000 0.466 159 P HA -0.203 nan 4.420 nan 0.000 0.216 159 P C 1.000 178.215 177.300 -0.141 0.000 1.150 159 P CA 1.178 64.216 63.100 -0.103 0.000 0.843 159 P CB 0.167 31.807 31.700 -0.100 0.000 0.787 160 Q N -0.821 118.918 119.800 -0.100 0.000 2.226 160 Q HA -0.106 4.234 4.340 -0.000 0.000 0.204 160 Q C 2.014 177.909 176.000 -0.176 0.000 0.975 160 Q CA 1.184 56.910 55.803 -0.128 0.000 0.866 160 Q CB -1.415 27.268 28.738 -0.092 0.000 0.915 160 Q HN 0.145 nan 8.270 nan 0.000 0.440 161 V N 0.657 120.477 119.914 -0.158 0.000 2.295 161 V HA -0.142 3.978 4.120 -0.000 0.000 0.246 161 V C -1.306 174.548 176.094 -0.400 0.000 1.049 161 V CA 1.043 63.235 62.300 -0.180 0.000 1.024 161 V CB -1.675 30.113 31.823 -0.058 0.000 0.648 161 V HN 0.253 nan 8.190 nan 0.000 0.447 165 Y N -0.302 119.653 120.300 -0.574 0.000 2.641 165 Y HA 0.288 4.838 4.550 -0.000 0.000 0.248 165 Y C 0.268 175.894 175.900 -0.457 0.000 1.170 165 Y CA -0.508 57.230 58.100 -0.604 0.000 1.201 165 Y CB 0.838 38.668 38.460 -1.049 0.000 1.232 165 Y HN 0.055 nan 8.280 nan 0.000 0.537 166 C N 1.503 120.654 119.300 -0.248 0.000 4.235 166 C HA -0.229 4.230 4.460 -0.000 0.000 0.301 166 C C 0.290 175.333 174.990 0.088 0.000 1.409 166 C CA -0.619 58.350 59.018 -0.082 0.000 2.024 166 C CB -2.089 25.634 27.740 -0.029 0.000 1.286 166 C HN 0.488 nan 8.230 nan 0.000 0.746 167 W N 1.367 122.657 121.300 -0.017 0.000 2.215 167 W HA 0.501 5.161 4.660 -0.000 0.000 0.342 167 W C 0.470 176.966 176.519 -0.038 0.000 1.237 167 W CA -0.107 57.230 57.345 -0.013 0.000 1.283 167 W CB 0.315 29.768 29.460 -0.011 0.000 1.131 167 W HN 0.541 nan 8.180 nan 0.000 0.606 168 D N -0.654 119.885 120.400 0.232 0.000 2.440 168 D HA 0.202 4.842 4.640 -0.000 0.000 0.258 168 D C 0.728 177.104 176.300 0.125 0.000 1.092 168 D CA -0.430 53.644 54.000 0.123 0.000 1.016 168 D CB 0.824 41.675 40.800 0.084 0.000 1.141 168 D HN 0.126 nan 8.370 nan 0.000 0.552 169 E N -0.138 120.108 120.200 0.077 0.000 2.068 169 E HA -0.245 4.105 4.350 -0.000 0.000 0.207 169 E C 1.708 178.257 176.600 -0.084 0.000 1.032 169 E CA 1.930 58.359 56.400 0.049 0.000 0.839 169 E CB -0.312 29.381 29.700 -0.011 0.000 0.758 169 E HN 0.572 nan 8.360 nan 0.000 0.457 170 E N -0.339 119.770 120.200 -0.152 0.000 2.038 170 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 170 E C 2.217 178.681 176.600 -0.226 0.000 1.000 170 E CA 1.833 58.050 56.400 -0.305 0.000 0.803 170 E CB -0.761 28.919 29.700 -0.033 0.000 0.750 170 E HN 0.202 nan 8.360 nan 0.000 0.448 171 T N 1.073 115.567 114.554 -0.099 0.000 2.720 171 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 171 T C 1.448 175.980 174.700 -0.280 0.000 1.037 171 T CA 1.180 63.156 62.100 -0.207 0.000 1.144 171 T CB -0.430 68.304 68.868 -0.224 0.000 0.864 171 T HN 0.102 nan 8.240 nan 0.000 0.444 172 F N 2.011 121.812 119.950 -0.248 0.000 2.095 172 F HA -0.066 4.461 4.527 -0.000 0.000 0.298 172 F C 1.955 177.613 175.800 -0.237 0.000 1.104 172 F CA 0.720 58.641 58.000 -0.132 0.000 1.232 172 F CB -0.814 38.205 39.000 0.031 0.000 0.987 172 F HN 0.017 nan 8.300 nan 0.000 0.475 173 L N 0.212 121.186 121.223 -0.414 0.000 2.012 173 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 173 L C 2.775 179.434 176.870 -0.350 0.000 1.073 173 L CA 1.959 56.437 54.840 -0.604 0.000 0.748 173 L CB -2.230 39.117 42.059 -1.186 0.000 0.891 173 L HN 0.256 nan 8.230 nan 0.000 0.431 174 A N -0.697 121.968 122.820 -0.258 0.000 1.902 174 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 174 A C 2.162 179.661 177.584 -0.142 0.000 1.181 174 A CA 1.338 53.343 52.037 -0.053 0.000 0.623 174 A CB -0.298 18.692 19.000 -0.017 0.000 0.818 174 A HN 0.383 nan 8.150 nan 0.000 0.443 175 E N -0.293 119.737 120.200 -0.283 0.000 2.072 175 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 175 E C 2.172 178.703 176.600 -0.116 0.000 0.985 175 E CA 1.716 57.942 56.400 -0.290 0.000 0.801 175 E CB -0.857 28.482 29.700 -0.602 0.000 0.750 175 E HN 0.631 nan 8.360 nan 0.000 0.452 176 T N 0.968 115.451 114.554 -0.118 0.000 2.746 176 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 176 T C 2.209 176.889 174.700 -0.033 0.000 1.039 176 T CA 1.198 63.253 62.100 -0.075 0.000 1.142 176 T CB -0.545 68.208 68.868 -0.192 0.000 0.866 176 T HN 0.206 nan 8.240 nan 0.000 0.444 177 c N 1.030 119.610 118.600 -0.033 0.000 2.413 177 c HA -0.035 4.535 4.570 -0.000 0.000 0.276 177 c C 2.690 176.784 174.090 0.007 0.000 1.236 177 c CA 0.336 56.671 56.329 0.010 0.000 1.735 177 c CB -1.273 41.266 42.510 0.047 0.000 2.031 177 c HN 0.546 nan 8.230 nan 0.000 0.474 178 I N 0.606 121.167 120.570 -0.014 0.000 2.264 178 I HA -0.238 3.932 4.170 -0.000 0.000 0.248 178 I C 2.466 178.594 176.117 0.018 0.000 1.111 178 I CA 1.598 62.893 61.300 -0.008 0.000 1.382 178 I CB -0.467 37.512 38.000 -0.034 0.000 1.060 178 I HN 0.430 nan 8.210 nan 0.000 0.418 179 K N 0.921 121.333 120.400 0.020 0.000 2.097 179 K HA -0.072 4.248 4.320 -0.000 0.000 0.205 179 K C 2.172 178.809 176.600 0.062 0.000 1.050 179 K CA 1.362 57.673 56.287 0.040 0.000 0.938 179 K CB -0.240 32.288 32.500 0.047 0.000 0.718 179 K HN 0.290 nan 8.250 nan 0.000 0.442 180 A N 0.600 123.465 122.820 0.075 0.000 2.121 180 A HA 0.054 4.374 4.320 -0.000 0.000 0.218 180 A C 1.501 179.203 177.584 0.196 0.000 1.154 180 A CA 1.244 53.356 52.037 0.126 0.000 0.679 180 A CB -0.456 18.622 19.000 0.131 0.000 0.795 180 A HN 0.456 nan 8.150 nan 0.000 0.458 181 G N -2.035 106.852 108.800 0.145 0.000 2.134 181 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.209 181 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.209 181 G C -0.046 174.934 174.900 0.135 0.000 0.993 181 G CA 0.234 45.441 45.100 0.179 0.000 0.669 181 G HN 0.449 nan 8.290 nan 0.000 0.519 182 L N -0.891 120.355 121.223 0.038 0.000 2.298 182 L HA 0.804 5.144 4.340 -0.000 0.000 0.268 182 L C 0.645 177.472 176.870 -0.072 0.000 1.010 182 L CA -1.379 53.413 54.840 -0.080 0.000 0.812 182 L CB 0.891 42.868 42.059 -0.137 0.000 1.331 182 L HN 0.027 nan 8.230 nan 0.000 0.450 183 E N 0.730 120.861 120.200 -0.116 0.000 2.383 183 E HA 0.099 4.449 4.350 -0.000 0.000 0.264 183 E C -1.843 174.712 176.600 -0.075 0.000 1.050 183 E CA -1.365 54.976 56.400 -0.098 0.000 0.896 183 E CB 0.853 30.474 29.700 -0.132 0.000 0.982 183 E HN 0.175 nan 8.360 nan 0.000 0.424 184 P HA -0.161 nan 4.420 nan 0.000 0.221 184 P C -0.428 176.904 177.300 0.053 0.000 1.141 184 P CA 1.348 64.453 63.100 0.007 0.000 0.794 184 P CB 0.115 31.811 31.700 -0.007 0.000 0.764 185 D N -2.384 117.935 120.400 -0.134 0.000 2.368 185 D HA -0.043 4.597 4.640 -0.000 0.000 0.218 185 D C 1.374 177.361 176.300 -0.521 0.000 1.112 185 D CA -0.186 53.550 54.000 -0.440 0.000 0.834 185 D CB -1.610 38.928 40.800 -0.436 0.000 0.953 185 D HN 0.229 nan 8.370 nan 0.000 0.505 186 c N 0.367 118.829 118.600 -0.229 0.000 2.409 186 c HA -0.046 4.524 4.570 -0.000 0.000 0.288 186 c C 2.164 176.179 174.090 -0.125 0.000 1.395 186 c CA 0.070 56.286 56.329 -0.188 0.000 1.792 186 c CB -1.435 41.012 42.510 -0.105 0.000 1.847 186 c HN 0.642 nan 8.230 nan 0.000 0.534 187 W N 0.909 122.110 121.300 -0.164 0.000 2.595 187 W HA 0.163 4.823 4.660 -0.000 0.000 0.257 187 W C 1.697 178.117 176.519 -0.165 0.000 1.267 187 W CA 0.015 57.272 57.345 -0.146 0.000 1.300 187 W CB -1.239 28.139 29.460 -0.138 0.000 1.120 187 W HN 0.330 nan 8.180 nan 0.000 0.618 188 L N 1.231 122.137 121.223 -0.528 0.000 2.209 188 L HA 0.006 4.346 4.340 -0.000 0.000 0.207 188 L C 1.418 178.106 176.870 -0.304 0.000 1.094 188 L CA 0.590 55.112 54.840 -0.531 0.000 0.790 188 L CB -1.065 40.466 42.059 -0.879 0.000 0.932 188 L HN -0.171 nan 8.230 nan 0.000 0.447 189 N N 1.822 120.357 118.700 -0.274 0.000 2.423 189 N HA -0.100 4.640 4.740 -0.000 0.000 0.275 189 N C 0.563 176.018 175.510 -0.091 0.000 1.283 189 N CA 0.170 53.106 53.050 -0.189 0.000 0.932 189 N CB 0.389 38.742 38.487 -0.223 0.000 1.185 189 N HN 0.211 nan 8.380 nan 0.000 0.483 190 N N 3.508 122.168 118.700 -0.067 0.000 2.247 190 N HA -0.200 4.540 4.740 -0.000 0.000 0.189 190 N C 0.672 176.201 175.510 0.031 0.000 1.009 190 N CA 1.196 54.238 53.050 -0.014 0.000 0.872 190 N CB 0.129 38.607 38.487 -0.014 0.000 0.980 190 N HN 0.614 nan 8.380 nan 0.000 0.436 191 K N 0.592 121.026 120.400 0.056 0.000 2.486 191 K HA 0.089 4.409 4.320 -0.000 0.000 0.194 191 K C 0.054 176.814 176.600 0.266 0.000 1.033 191 K CA 0.137 56.523 56.287 0.165 0.000 1.004 191 K CB 0.477 33.149 32.500 0.285 0.000 0.798 191 K HN -0.040 nan 8.250 nan 0.000 0.495 192 V N 2.545 122.553 119.914 0.157 0.000 2.364 192 V HA 0.116 4.236 4.120 -0.000 0.000 0.272 192 V C 0.222 176.385 176.094 0.115 0.000 1.036 192 V CA -0.702 61.698 62.300 0.167 0.000 0.880 192 V CB 1.098 32.954 31.823 0.056 0.000 0.991 192 V HN 0.082 nan 8.190 nan 0.000 0.460 193 K N 4.657 125.128 120.400 0.117 0.000 2.270 193 K HA 0.568 4.888 4.320 -0.000 0.000 0.276 193 K C -0.783 175.863 176.600 0.076 0.000 1.023 193 K CA -0.218 56.118 56.287 0.081 0.000 0.955 193 K CB 0.899 33.440 32.500 0.069 0.000 0.975 193 K HN 0.552 nan 8.250 nan 0.000 0.471 194 I N 3.792 124.399 120.570 0.063 0.000 2.500 194 I HA 0.227 4.396 4.170 -0.000 0.000 0.286 194 I C -0.663 175.483 176.117 0.048 0.000 1.063 194 I CA -0.685 60.643 61.300 0.047 0.000 1.062 194 I CB 1.813 39.836 38.000 0.038 0.000 1.223 194 I HN 0.376 nan 8.210 nan 0.000 0.435 195 K N 6.022 126.459 120.400 0.060 0.000 2.207 195 K HA 0.634 4.954 4.320 -0.000 0.000 0.255 195 K C -0.857 175.808 176.600 0.109 0.000 0.941 195 K CA -0.973 55.370 56.287 0.093 0.000 0.825 195 K CB 2.705 35.280 32.500 0.125 0.000 1.119 195 K HN 0.410 nan 8.250 nan 0.000 0.430 196 K N 1.604 122.075 120.400 0.118 0.000 2.238 196 K HA 0.608 4.927 4.320 -0.000 0.000 0.239 196 K C -0.875 175.871 176.600 0.244 0.000 0.987 196 K CA -0.838 55.505 56.287 0.094 0.000 0.857 196 K CB 1.136 33.666 32.500 0.051 0.000 1.154 196 K HN 0.538 nan 8.250 nan 0.000 0.439 197 F N -1.279 118.716 119.950 0.074 0.000 2.746 197 F HA 0.272 4.799 4.527 0.000 0.000 0.311 197 F C -1.789 174.065 175.800 0.090 0.000 1.135 197 F CA -1.147 56.901 58.000 0.080 0.000 0.954 197 F CB 0.870 39.924 39.000 0.090 0.000 1.276 197 F HN 0.405 nan 8.300 nan 0.000 0.440 198 Q N 2.064 122.038 119.800 0.289 0.000 2.668 198 Q HA 0.922 5.262 4.340 -0.000 0.000 0.298 198 Q C -1.110 175.053 176.000 0.272 0.000 1.071 198 Q CA -0.796 55.093 55.803 0.143 0.000 0.789 198 Q CB 2.203 30.982 28.738 0.069 0.000 1.497 198 Q HN 1.477 nan 8.270 nan 0.000 0.460 199 G N -0.523 108.369 108.800 0.153 0.000 2.608 199 G HA2 0.639 4.599 3.960 -0.000 0.000 0.291 199 G HA3 0.639 4.599 3.960 -0.000 0.000 0.291 199 G C -1.896 173.015 174.900 0.017 0.000 1.425 199 G CA -0.672 44.513 45.100 0.141 0.000 0.787 199 G HN 0.642 nan 8.290 nan 0.000 0.484 200 I N -0.403 120.132 120.570 -0.059 0.000 2.722 200 I HA 0.581 4.751 4.170 -0.000 0.000 0.292 200 I C -1.410 174.486 176.117 -0.370 0.000 1.267 200 I CA -1.256 59.891 61.300 -0.255 0.000 1.036 200 I CB 2.056 39.827 38.000 -0.382 0.000 1.281 200 I HN 0.421 nan 8.210 nan 0.000 0.423 201 I N 7.246 127.596 120.570 -0.365 0.000 2.339 201 I HA 0.364 4.534 4.170 -0.000 0.000 0.290 201 I C -1.119 174.808 176.117 -0.316 0.000 0.994 201 I CA -0.370 60.780 61.300 -0.251 0.000 1.191 201 I CB 1.146 39.095 38.000 -0.085 0.000 1.343 201 I HN 0.342 nan 8.210 nan 0.000 0.458 202 F N 5.699 125.675 119.950 0.044 0.000 2.436 202 F HA 0.648 5.175 4.527 0.000 0.000 0.340 202 F C 0.313 176.125 175.800 0.020 0.000 1.113 202 F CA -0.684 57.333 58.000 0.029 0.000 1.022 202 F CB 1.594 40.611 39.000 0.029 0.000 1.128 202 F HN 0.392 nan 8.300 nan 0.000 0.466 203 R N 2.893 123.512 120.500 0.199 0.000 2.548 203 R HA 0.273 4.613 4.340 -0.000 0.000 0.280 203 R C -1.169 175.169 176.300 0.063 0.000 1.061 203 R CA -0.680 55.480 56.100 0.100 0.000 0.915 203 R CB 1.702 32.036 30.300 0.058 0.000 1.210 203 R HN 0.745 nan 8.270 nan 0.000 0.442 204 E N 2.729 122.946 120.200 0.028 0.000 2.408 204 E HA -0.023 4.327 4.350 -0.000 0.000 0.259 204 E C 0.127 176.723 176.600 -0.006 0.000 1.110 204 E CA -0.097 56.304 56.400 0.002 0.000 0.929 204 E CB 0.848 30.532 29.700 -0.028 0.000 0.971 204 E HN 0.677 nan 8.360 nan 0.000 0.438 205 E N 1.333 121.527 120.200 -0.009 0.000 2.447 205 E HA 0.070 4.420 4.350 -0.000 0.000 0.195 205 E C 0.269 176.854 176.600 -0.024 0.000 1.028 205 E CA 0.241 56.634 56.400 -0.011 0.000 0.876 205 E CB 0.492 30.189 29.700 -0.005 0.000 0.885 205 E HN 0.247 nan 8.360 nan 0.000 0.500 206 K N 0.871 121.250 120.400 -0.035 0.000 2.575 206 K HA 0.306 4.626 4.320 -0.000 0.000 0.279 206 K C -3.079 173.478 176.600 -0.073 0.000 0.969 206 K CA -2.495 53.762 56.287 -0.050 0.000 0.868 206 K CB 2.106 34.584 32.500 -0.036 0.000 1.457 206 K HN -0.308 nan 8.250 nan 0.000 0.426 207 P HA 0.044 nan 4.420 nan 0.000 0.261 207 P C -1.028 176.204 177.300 -0.113 0.000 1.203 207 P CA 0.660 63.675 63.100 -0.141 0.000 0.767 207 P CB 0.352 31.941 31.700 -0.185 0.000 0.785 208 K N 0.003 120.340 120.400 -0.106 0.000 3.500 208 K HA -0.162 4.158 4.320 -0.000 0.000 0.313 208 K C 0.273 176.843 176.600 -0.049 0.000 1.338 208 K CA 0.777 57.019 56.287 -0.075 0.000 0.963 208 K CB -2.072 30.382 32.500 -0.077 0.000 1.267 208 K HN 0.694 nan 8.250 nan 0.000 0.448 209 S N 0.864 116.536 115.700 -0.046 0.000 2.553 209 S HA -0.065 4.405 4.470 -0.000 0.000 0.293 209 S C 1.125 175.711 174.600 -0.025 0.000 1.296 209 S CA -0.143 58.038 58.200 -0.031 0.000 1.046 209 S CB 1.007 64.191 63.200 -0.026 0.000 0.810 209 S HN 0.130 nan 8.310 nan 0.000 0.505 210 E N 0.893 121.081 120.200 -0.019 0.000 2.208 210 E HA 0.010 4.360 4.350 -0.000 0.000 0.193 210 E C 0.564 177.155 176.600 -0.015 0.000 0.988 210 E CA 0.789 57.179 56.400 -0.017 0.000 0.828 210 E CB 0.060 29.753 29.700 -0.012 0.000 0.763 210 E HN 0.727 nan 8.360 nan 0.000 0.478 211 K N 1.131 121.525 120.400 -0.010 0.000 2.159 211 K HA 0.339 4.659 4.320 -0.000 0.000 0.266 211 K C -0.308 176.294 176.600 0.003 0.000 0.975 211 K CA -0.417 55.869 56.287 -0.003 0.000 0.865 211 K CB 0.744 33.245 32.500 0.002 0.000 1.087 211 K HN -0.054 nan 8.250 nan 0.000 0.446 212 I N 2.488 123.067 120.570 0.015 0.000 2.498 212 I HA 0.362 4.532 4.170 -0.000 0.000 0.290 212 I C -0.780 175.386 176.117 0.082 0.000 1.032 212 I CA -1.176 60.148 61.300 0.041 0.000 1.073 212 I CB 1.489 39.506 38.000 0.029 0.000 1.251 212 I HN 0.415 nan 8.210 nan 0.000 0.426 213 L N 5.646 126.920 121.223 0.086 0.000 2.439 213 L HA 0.499 4.839 4.340 -0.000 0.000 0.261 213 L C -0.269 176.680 176.870 0.132 0.000 1.153 213 L CA -0.562 54.329 54.840 0.085 0.000 0.808 213 L CB 0.848 42.935 42.059 0.047 0.000 1.126 213 L HN 0.551 nan 8.230 nan 0.000 0.460 214 I N 2.667 123.289 120.570 0.086 0.000 2.420 214 I HA 0.333 4.503 4.170 -0.000 0.000 0.282 214 I C -0.325 175.784 176.117 -0.013 0.000 1.019 214 I CA -0.340 60.982 61.300 0.037 0.000 1.130 214 I CB 1.449 39.477 38.000 0.047 0.000 1.262 214 I HN 0.422 nan 8.210 nan 0.000 0.454 215 I N 6.678 127.225 120.570 -0.038 0.000 2.441 215 I HA 0.332 4.502 4.170 -0.000 0.000 0.287 215 I C 0.005 176.090 176.117 -0.053 0.000 1.049 215 I CA 0.003 61.281 61.300 -0.036 0.000 1.381 215 I CB 0.729 38.713 38.000 -0.027 0.000 1.409 215 I HN 0.441 nan 8.210 nan 0.000 0.523 216 K N 6.496 126.867 120.400 -0.047 0.000 2.594 216 K HA 0.350 4.670 4.320 -0.000 0.000 0.274 216 K C -2.691 173.875 176.600 -0.056 0.000 1.025 216 K CA -0.830 55.423 56.287 -0.056 0.000 1.010 216 K CB 0.578 33.043 32.500 -0.058 0.000 1.377 216 K HN 0.217 nan 8.250 nan 0.000 0.429 217 P HA 0.035 nan 4.420 nan 0.000 0.271 217 P C -0.884 176.378 177.300 -0.065 0.000 1.228 217 P CA -0.305 62.752 63.100 -0.072 0.000 0.797 217 P CB 0.316 31.958 31.700 -0.096 0.000 0.914 218 S N 0.153 115.817 115.700 -0.061 0.000 2.537 218 S HA 0.060 4.530 4.470 -0.000 0.000 0.286 218 S C 0.216 174.783 174.600 -0.056 0.000 1.299 218 S CA -0.697 57.472 58.200 -0.051 0.000 1.067 218 S CB -0.287 62.885 63.200 -0.047 0.000 0.864 218 S HN 0.468 nan 8.310 nan 0.000 0.494 219 E N 0.000 120.172 120.200 -0.046 0.000 2.725 219 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 219 E CA 0.000 56.373 56.400 -0.044 0.000 0.976 219 E CB 0.000 29.680 29.700 -0.034 0.000 0.812 219 E HN 0.000 nan 8.360 nan 0.000 0.440