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 2bnx_1_A DATA FIRST_RESID 133 DATA SEQUENCE SRSAMMYIQE LRSGLRDMHL LSCLESLRVS LNNNPVSWVQ TFGAEGLASL DATA SEQUENCE LDILKRLHDE KEETSGNYDS RNQHEIIRCL KAFMNNKFGI KTMLETEEGI DATA SEQUENCE LLLVRAMDPA VPNMMIDAAK LLSALCILPQ PEDMNERVLE AMTERAEMDE DATA SEQUENCE VERFQPLLDG LKSGTSIALK VGCLQLINAL ITPAEELDFR VHIRSELMRL DATA SEQUENCE GLHQVLQELR EIENEDMKVQ LCVFDEQGDE DFFDLKGRLD DIRMEMDDFG DATA SEQUENCE EVFQIILNTV KDSKAEPHFL SILQHLLLVR NDYEARPQYY KLIEECVSQI DATA SEQUENCE VLHKNGTDPD FKCRHLQIDI ERLVXXXXXK TKVEKSEAKA TEL 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 133 S HA 0.000 nan 4.470 nan 0.000 0.327 133 S C 0.000 174.645 174.600 0.076 0.000 1.055 133 S CA 0.000 58.210 58.200 0.016 0.000 1.107 133 S CB 0.000 63.184 63.200 -0.026 0.000 0.593 134 R N 2.155 122.701 120.500 0.076 0.000 2.449 134 R HA 0.251 4.590 4.340 -0.002 0.000 0.296 134 R C 0.596 177.115 176.300 0.365 0.000 1.047 134 R CA 0.100 56.260 56.100 0.101 0.000 1.018 134 R CB 0.590 30.853 30.300 -0.062 0.000 0.962 134 R HN 0.695 nan 8.270 nan 0.000 0.428 135 S N 2.100 117.958 115.700 0.264 0.000 2.585 135 S HA 0.121 4.590 4.470 -0.002 0.000 0.273 135 S C 1.369 176.195 174.600 0.376 0.000 1.339 135 S CA -0.196 58.209 58.200 0.341 0.000 1.028 135 S CB 1.717 64.994 63.200 0.128 0.000 0.906 135 S HN 0.670 nan 8.310 nan 0.000 0.528 136 A N 3.011 125.867 122.820 0.060 0.000 1.933 136 A HA -0.087 4.232 4.320 -0.002 0.000 0.218 136 A C 2.102 179.805 177.584 0.198 0.000 1.175 136 A CA 1.865 53.883 52.037 -0.031 0.000 0.628 136 A CB -0.903 17.759 19.000 -0.563 0.000 0.814 136 A HN 0.874 nan 8.150 nan 0.000 0.444 137 M N -0.393 119.244 119.600 0.062 0.000 2.108 137 M HA -0.103 4.376 4.480 -0.002 0.000 0.261 137 M C 2.104 178.445 176.300 0.068 0.000 1.066 137 M CA 1.702 57.033 55.300 0.052 0.000 1.107 137 M CB -0.832 31.771 32.600 0.006 0.000 1.356 137 M HN 0.465 nan 8.290 nan 0.000 0.406 138 M N -1.514 118.105 119.600 0.032 0.000 2.088 138 M HA -0.298 4.181 4.480 -0.002 0.000 0.256 138 M C 2.026 178.318 176.300 -0.013 0.000 1.071 138 M CA 1.972 57.245 55.300 -0.044 0.000 1.097 138 M CB -0.916 31.585 32.600 -0.164 0.000 1.315 138 M HN 0.192 nan 8.290 nan 0.000 0.406 139 Y N 0.395 120.803 120.300 0.180 0.000 2.097 139 Y HA -0.212 4.337 4.550 -0.002 0.000 0.282 139 Y C 2.225 178.259 175.900 0.222 0.000 1.152 139 Y CA 1.616 59.848 58.100 0.219 0.000 1.136 139 Y CB -0.860 37.783 38.460 0.306 0.000 0.975 139 Y HN 0.175 nan 8.280 nan 0.000 0.498 140 I N -0.094 120.705 120.570 0.383 0.000 2.151 140 I HA -0.406 3.763 4.170 -0.002 0.000 0.243 140 I C 2.366 178.552 176.117 0.115 0.000 1.080 140 I CA 1.688 63.102 61.300 0.191 0.000 1.339 140 I CB -0.599 37.432 38.000 0.052 0.000 1.039 140 I HN 0.343 nan 8.210 nan 0.000 0.409 141 Q N 0.370 120.224 119.800 0.089 0.000 2.061 141 Q HA -0.238 4.101 4.340 -0.002 0.000 0.204 141 Q C 2.162 178.198 176.000 0.061 0.000 0.984 141 Q CA 1.496 57.330 55.803 0.052 0.000 0.846 141 Q CB -0.278 28.477 28.738 0.029 0.000 0.902 141 Q HN 0.562 nan 8.270 nan 0.000 0.421 142 E N 0.799 121.051 120.200 0.086 0.000 2.077 142 E HA -0.156 4.193 4.350 -0.002 0.000 0.193 142 E C 2.136 178.796 176.600 0.099 0.000 0.989 142 E CA 0.850 57.302 56.400 0.086 0.000 0.800 142 E CB -0.136 29.630 29.700 0.109 0.000 0.746 142 E HN 0.371 nan 8.360 nan 0.000 0.452 143 L N 0.258 121.564 121.223 0.137 0.000 2.191 143 L HA -0.156 4.183 4.340 -0.002 0.000 0.212 143 L C 2.163 179.075 176.870 0.070 0.000 1.103 143 L CA 1.067 55.977 54.840 0.118 0.000 0.769 143 L CB -0.213 41.939 42.059 0.154 0.000 0.908 143 L HN -0.021 nan 8.230 nan 0.000 0.438 144 R N -0.777 119.757 120.500 0.056 0.000 2.334 144 R HA 0.040 4.378 4.340 -0.002 0.000 0.216 144 R C 1.674 177.989 176.300 0.024 0.000 0.905 144 R CA 0.520 56.638 56.100 0.031 0.000 1.064 144 R CB 0.167 30.479 30.300 0.020 0.000 1.046 144 R HN 0.278 nan 8.270 nan 0.000 0.508 145 S N -0.659 115.058 115.700 0.029 0.000 2.572 145 S HA 0.169 4.637 4.470 -0.002 0.000 0.228 145 S C 1.073 175.681 174.600 0.013 0.000 0.963 145 S CA 0.059 58.269 58.200 0.017 0.000 0.939 145 S CB 0.739 63.947 63.200 0.013 0.000 0.804 145 S HN 0.353 nan 8.310 nan 0.000 0.480 146 G N 1.800 110.612 108.800 0.021 0.000 2.298 146 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.287 146 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.287 146 G C -0.129 174.784 174.900 0.022 0.000 1.075 146 G CA 0.075 45.187 45.100 0.020 0.000 0.960 146 G HN 0.593 nan 8.290 nan 0.000 0.502 147 L N -0.877 120.367 121.223 0.034 0.000 2.483 147 L HA 0.471 4.810 4.340 -0.002 0.000 0.276 147 L C 1.289 178.196 176.870 0.063 0.000 1.213 147 L CA 0.137 55.007 54.840 0.050 0.000 0.843 147 L CB 0.385 42.488 42.059 0.072 0.000 1.107 147 L HN 0.357 nan 8.230 nan 0.000 0.487 148 R N 0.923 121.475 120.500 0.087 0.000 2.867 148 R HA 0.382 4.721 4.340 -0.002 0.000 0.268 148 R C -0.678 175.679 176.300 0.095 0.000 1.014 148 R CA -0.930 55.224 56.100 0.089 0.000 0.946 148 R CB 1.632 31.983 30.300 0.085 0.000 1.208 148 R HN 0.725 nan 8.270 nan 0.000 0.477 149 D N 0.243 120.699 120.400 0.093 0.000 3.608 149 D HA -0.305 4.334 4.640 -0.002 0.000 0.152 149 D C 1.225 177.408 176.300 -0.195 0.000 0.971 149 D CA 1.414 55.449 54.000 0.058 0.000 1.072 149 D CB -0.467 40.400 40.800 0.112 0.000 0.507 149 D HN 0.429 nan 8.370 nan 0.000 0.520 150 M N -0.039 119.292 119.600 -0.448 0.000 2.296 150 M HA -0.081 4.397 4.480 -0.002 0.000 0.265 150 M C 2.178 178.267 176.300 -0.351 0.000 1.064 150 M CA 1.651 56.630 55.300 -0.535 0.000 1.109 150 M CB -1.060 31.167 32.600 -0.621 0.000 1.396 150 M HN 0.337 nan 8.290 nan 0.000 0.430 151 H N -0.504 118.500 119.070 -0.111 0.000 2.333 151 H HA -0.099 4.456 4.556 -0.002 0.000 0.302 151 H C 1.875 177.186 175.328 -0.027 0.000 1.075 151 H CA 1.233 57.250 56.048 -0.052 0.000 1.348 151 H CB -0.073 29.672 29.762 -0.028 0.000 1.393 151 H HN 0.137 nan 8.280 nan 0.000 0.509 152 L N 0.575 121.856 121.223 0.096 0.000 2.013 152 L HA -0.179 4.160 4.340 -0.002 0.000 0.212 152 L C 2.123 179.009 176.870 0.027 0.000 1.073 152 L CA 1.442 56.319 54.840 0.062 0.000 0.753 152 L CB -0.795 41.296 42.059 0.053 0.000 0.890 152 L HN 0.291 nan 8.230 nan 0.000 0.432 153 L N -1.240 119.968 121.223 -0.025 0.000 2.046 153 L HA -0.156 4.182 4.340 -0.002 0.000 0.208 153 L C 2.675 179.525 176.870 -0.034 0.000 1.077 153 L CA 2.059 56.874 54.840 -0.042 0.000 0.747 153 L CB -0.995 41.004 42.059 -0.099 0.000 0.896 153 L HN 0.438 nan 8.230 nan 0.000 0.432 154 S N -1.583 114.092 115.700 -0.042 0.000 2.359 154 S HA -0.288 4.181 4.470 -0.002 0.000 0.224 154 S C 2.324 176.948 174.600 0.041 0.000 1.035 154 S CA 1.604 59.795 58.200 -0.015 0.000 1.018 154 S CB -0.929 62.263 63.200 -0.014 0.000 0.876 154 S HN 0.761 nan 8.310 nan 0.000 0.448 155 C N 1.191 120.537 119.300 0.077 0.000 2.432 155 C HA 0.036 4.495 4.460 -0.002 0.000 0.277 155 C C 2.508 177.560 174.990 0.103 0.000 1.249 155 C CA 0.969 60.072 59.018 0.142 0.000 1.725 155 C CB -1.691 26.140 27.740 0.151 0.000 2.028 155 C HN 0.676 nan 8.230 nan 0.000 0.477 156 L N 0.615 121.862 121.223 0.040 0.000 2.093 156 L HA -0.120 4.219 4.340 -0.002 0.000 0.208 156 L C 2.738 179.574 176.870 -0.058 0.000 1.085 156 L CA 2.118 56.950 54.840 -0.014 0.000 0.755 156 L CB -0.925 41.128 42.059 -0.009 0.000 0.904 156 L HN 0.528 nan 8.230 nan 0.000 0.435 157 E N -0.222 119.954 120.200 -0.039 0.000 2.051 157 E HA -0.258 4.090 4.350 -0.002 0.000 0.192 157 E C 2.334 178.900 176.600 -0.056 0.000 0.991 157 E CA 1.568 57.936 56.400 -0.053 0.000 0.799 157 E CB 0.026 29.701 29.700 -0.041 0.000 0.748 157 E HN 0.294 nan 8.360 nan 0.000 0.449 158 S N -0.019 115.679 115.700 -0.004 0.000 2.356 158 S HA -0.159 4.310 4.470 -0.002 0.000 0.223 158 S C 1.983 176.522 174.600 -0.102 0.000 1.032 158 S CA 1.128 59.354 58.200 0.043 0.000 1.005 158 S CB -0.396 62.932 63.200 0.212 0.000 0.867 158 S HN 0.365 nan 8.310 nan 0.000 0.449 159 L N 2.432 123.459 121.223 -0.327 0.000 2.042 159 L HA -0.045 4.294 4.340 -0.002 0.000 0.210 159 L C 2.418 179.005 176.870 -0.471 0.000 1.076 159 L CA 2.155 56.498 54.840 -0.829 0.000 0.749 159 L CB -0.867 40.738 42.059 -0.756 0.000 0.893 159 L HN 0.325 nan 8.230 nan 0.000 0.432 160 R N -1.090 119.248 120.500 -0.270 0.000 2.081 160 R HA -0.127 4.211 4.340 -0.002 0.000 0.235 160 R C 2.069 178.259 176.300 -0.182 0.000 1.131 160 R CA 1.877 57.864 56.100 -0.188 0.000 0.960 160 R CB -0.330 29.894 30.300 -0.128 0.000 0.856 160 R HN 0.362 nan 8.270 nan 0.000 0.436 161 V N 0.467 120.277 119.914 -0.173 0.000 2.343 161 V HA -0.213 3.906 4.120 -0.002 0.000 0.247 161 V C 2.276 178.230 176.094 -0.233 0.000 1.051 161 V CA 2.055 64.260 62.300 -0.158 0.000 1.036 161 V CB -0.257 31.498 31.823 -0.112 0.000 0.654 161 V HN 0.383 nan 8.190 nan 0.000 0.451 162 S N -0.088 115.413 115.700 -0.331 0.000 2.368 162 S HA -0.126 4.343 4.470 -0.002 0.000 0.225 162 S C 1.912 176.121 174.600 -0.650 0.000 1.030 162 S CA 1.472 59.324 58.200 -0.580 0.000 0.999 162 S CB -0.352 62.410 63.200 -0.729 0.000 0.844 162 S HN 0.453 nan 8.310 nan 0.000 0.459 163 L N 1.563 122.528 121.223 -0.431 0.000 2.083 163 L HA -0.109 4.229 4.340 -0.002 0.000 0.209 163 L C 2.208 179.006 176.870 -0.120 0.000 1.083 163 L CA 0.945 55.673 54.840 -0.186 0.000 0.752 163 L CB -0.407 41.601 42.059 -0.085 0.000 0.899 163 L HN 0.314 nan 8.230 nan 0.000 0.433 164 N N -0.559 118.058 118.700 -0.139 0.000 2.416 164 N HA -0.067 4.672 4.740 -0.002 0.000 0.177 164 N C 1.234 176.681 175.510 -0.106 0.000 1.036 164 N CA 0.718 53.712 53.050 -0.092 0.000 0.901 164 N CB 0.136 38.573 38.487 -0.084 0.000 0.976 164 N HN 0.429 nan 8.380 nan 0.000 0.444 165 N N 0.271 118.871 118.700 -0.167 0.000 2.348 165 N HA 0.051 4.789 4.740 -0.002 0.000 0.183 165 N C -0.350 175.059 175.510 -0.168 0.000 1.094 165 N CA -0.040 52.920 53.050 -0.150 0.000 0.885 165 N CB 0.368 38.765 38.487 -0.150 0.000 1.065 165 N HN 0.119 nan 8.380 nan 0.000 0.472 166 N N 2.624 121.173 118.700 -0.252 0.000 2.503 166 N HA 0.226 4.965 4.740 -0.002 0.000 0.267 166 N C -2.211 173.267 175.510 -0.054 0.000 1.214 166 N CA -0.881 52.030 53.050 -0.232 0.000 0.959 166 N CB 0.114 38.270 38.487 -0.552 0.000 1.142 166 N HN 0.116 nan 8.380 nan 0.000 0.455 167 P HA 0.030 nan 4.420 nan 0.000 0.270 167 P C 0.879 178.234 177.300 0.091 0.000 1.223 167 P CA -0.318 62.809 63.100 0.044 0.000 0.785 167 P CB 0.738 32.466 31.700 0.047 0.000 0.923 168 V N 0.997 120.938 119.914 0.045 0.000 2.453 168 V HA -0.247 3.872 4.120 -0.002 0.000 0.252 168 V C 2.795 178.879 176.094 -0.017 0.000 1.068 168 V CA 2.456 64.768 62.300 0.020 0.000 1.070 168 V CB -1.295 30.523 31.823 -0.009 0.000 0.664 168 V HN 0.708 nan 8.190 nan 0.000 0.461 169 S N -1.440 114.262 115.700 0.004 0.000 2.381 169 S HA -0.335 4.134 4.470 -0.002 0.000 0.230 169 S C 1.572 176.196 174.600 0.040 0.000 1.052 169 S CA 2.598 60.794 58.200 -0.006 0.000 1.068 169 S CB -0.417 62.808 63.200 0.042 0.000 0.918 169 S HN 0.806 nan 8.310 nan 0.000 0.448 170 W N 1.162 122.435 121.300 -0.044 0.000 2.453 170 W HA -0.002 4.657 4.660 -0.002 0.000 0.289 170 W C 1.935 178.477 176.519 0.039 0.000 1.215 170 W CA 0.888 58.236 57.345 0.006 0.000 1.297 170 W CB -0.317 29.154 29.460 0.018 0.000 1.113 170 W HN 0.056 nan 8.180 nan 0.000 0.551 171 V N 1.031 121.166 119.914 0.368 0.000 2.392 171 V HA -0.366 3.753 4.120 -0.002 0.000 0.249 171 V C 2.168 178.298 176.094 0.060 0.000 1.059 171 V CA 2.264 64.733 62.300 0.281 0.000 1.051 171 V CB -1.082 30.830 31.823 0.149 0.000 0.658 171 V HN 0.304 nan 8.190 nan 0.000 0.455 172 Q N 0.201 119.834 119.800 -0.278 0.000 2.079 172 Q HA -0.178 4.160 4.340 -0.002 0.000 0.200 172 Q C 2.488 178.326 176.000 -0.270 0.000 0.974 172 Q CA 2.063 57.479 55.803 -0.645 0.000 0.840 172 Q CB -0.424 27.822 28.738 -0.820 0.000 0.898 172 Q HN 0.867 nan 8.270 nan 0.000 0.430 173 T N -1.222 113.190 114.554 -0.236 0.000 2.881 173 T HA -0.173 4.176 4.350 -0.002 0.000 0.270 173 T C 1.529 176.123 174.700 -0.176 0.000 1.068 173 T CA 0.835 62.800 62.100 -0.224 0.000 1.131 173 T CB -0.343 68.342 68.868 -0.304 0.000 0.871 173 T HN 0.182 nan 8.240 nan 0.000 0.479 174 F N 2.877 122.629 119.950 -0.331 0.000 2.039 174 F HA 0.325 4.851 4.527 -0.002 0.000 0.294 174 F C 1.717 177.581 175.800 0.107 0.000 1.130 174 F CA 1.090 58.996 58.000 -0.157 0.000 1.189 174 F CB -0.887 38.047 39.000 -0.111 0.000 0.983 174 F HN 0.629 nan 8.300 nan 0.000 0.471 175 G N -0.329 108.688 108.800 0.362 0.000 2.698 175 G HA2 -0.178 3.780 3.960 -0.002 0.000 0.233 175 G HA3 -0.178 3.780 3.960 -0.002 0.000 0.233 175 G C 0.866 175.919 174.900 0.256 0.000 1.352 175 G CA 0.175 45.544 45.100 0.448 0.000 0.879 175 G HN 1.031 nan 8.290 nan 0.000 0.567 176 A N -1.147 121.786 122.820 0.189 0.000 1.908 176 A HA -0.041 4.278 4.320 -0.002 0.000 0.218 176 A C 2.161 179.673 177.584 -0.121 0.000 1.181 176 A CA 2.517 54.564 52.037 0.016 0.000 0.627 176 A CB -0.608 18.407 19.000 0.025 0.000 0.818 176 A HN 0.835 nan 8.150 nan 0.000 0.445 177 E N -0.949 119.166 120.200 -0.141 0.000 2.038 177 E HA -0.180 4.169 4.350 -0.002 0.000 0.195 177 E C 2.225 178.601 176.600 -0.372 0.000 1.000 177 E CA 1.040 57.319 56.400 -0.201 0.000 0.803 177 E CB -0.431 29.171 29.700 -0.164 0.000 0.750 177 E HN 0.618 nan 8.360 nan 0.000 0.448 178 G N 1.427 109.788 108.800 -0.731 0.000 2.421 178 G HA2 -0.268 3.690 3.960 -0.002 0.000 0.216 178 G HA3 -0.268 3.690 3.960 -0.002 0.000 0.216 178 G C 1.554 175.945 174.900 -0.848 0.000 1.171 178 G CA 0.747 44.932 45.100 -1.526 0.000 0.775 178 G HN 0.169 nan 8.290 nan 0.000 0.543 179 L N 1.531 122.373 121.223 -0.636 0.000 2.012 179 L HA 0.027 4.366 4.340 -0.002 0.000 0.210 179 L C 3.094 179.811 176.870 -0.256 0.000 1.073 179 L CA 2.327 56.887 54.840 -0.466 0.000 0.748 179 L CB -0.847 40.865 42.059 -0.579 0.000 0.891 179 L HN 0.257 nan 8.230 nan 0.000 0.431 180 A N -1.388 121.304 122.820 -0.213 0.000 1.883 180 A HA -0.229 4.090 4.320 -0.002 0.000 0.217 180 A C 2.367 179.893 177.584 -0.096 0.000 1.186 180 A CA 2.188 54.148 52.037 -0.128 0.000 0.624 180 A CB -1.088 17.850 19.000 -0.104 0.000 0.822 180 A HN 0.569 nan 8.150 nan 0.000 0.444 181 S N 0.027 115.662 115.700 -0.108 0.000 2.370 181 S HA -0.147 4.321 4.470 -0.002 0.000 0.226 181 S C 1.818 176.412 174.600 -0.010 0.000 1.033 181 S CA 1.582 59.754 58.200 -0.047 0.000 1.011 181 S CB -0.526 62.656 63.200 -0.030 0.000 0.852 181 S HN 0.503 nan 8.310 nan 0.000 0.457 182 L N 0.905 122.124 121.223 -0.006 0.000 2.083 182 L HA -0.085 4.253 4.340 -0.002 0.000 0.209 182 L C 2.234 179.096 176.870 -0.013 0.000 1.083 182 L CA 1.044 55.894 54.840 0.017 0.000 0.752 182 L CB -0.527 41.550 42.059 0.029 0.000 0.899 182 L HN 0.302 nan 8.230 nan 0.000 0.433 183 L N -0.839 120.362 121.223 -0.035 0.000 2.109 183 L HA -0.165 4.174 4.340 -0.002 0.000 0.207 183 L C 2.195 179.060 176.870 -0.007 0.000 1.086 183 L CA 0.755 55.582 54.840 -0.022 0.000 0.760 183 L CB -0.633 41.405 42.059 -0.034 0.000 0.910 183 L HN 0.267 nan 8.230 nan 0.000 0.437 184 D N 0.733 121.125 120.400 -0.013 0.000 2.084 184 D HA -0.178 4.461 4.640 -0.002 0.000 0.194 184 D C 2.258 178.558 176.300 0.000 0.000 0.990 184 D CA 1.370 55.368 54.000 -0.003 0.000 0.826 184 D CB -0.202 40.594 40.800 -0.006 0.000 0.971 184 D HN 0.271 nan 8.370 nan 0.000 0.453 185 I N 0.358 120.927 120.570 -0.002 0.000 2.163 185 I HA -0.259 3.910 4.170 -0.002 0.000 0.243 185 I C 2.393 178.491 176.117 -0.033 0.000 1.085 185 I CA 0.581 61.879 61.300 -0.004 0.000 1.347 185 I CB -0.193 37.812 38.000 0.008 0.000 1.044 185 I HN 0.002 nan 8.210 nan 0.000 0.408 186 L N 0.824 122.016 121.223 -0.052 0.000 2.017 186 L HA -0.214 4.125 4.340 -0.002 0.000 0.208 186 L C 2.456 179.246 176.870 -0.133 0.000 1.073 186 L CA 1.912 56.667 54.840 -0.143 0.000 0.745 186 L CB -0.760 41.235 42.059 -0.107 0.000 0.894 186 L HN 0.065 nan 8.230 nan 0.000 0.432 187 K N 0.334 120.743 120.400 0.014 0.000 2.000 187 K HA -0.257 4.062 4.320 -0.002 0.000 0.218 187 K C 2.299 178.938 176.600 0.066 0.000 1.053 187 K CA 2.272 58.611 56.287 0.085 0.000 0.946 187 K CB -0.493 32.039 32.500 0.053 0.000 0.723 187 K HN 0.506 nan 8.250 nan 0.000 0.446 188 R N 0.866 121.382 120.500 0.027 0.000 2.189 188 R HA -0.075 4.264 4.340 -0.002 0.000 0.223 188 R C 2.272 178.585 176.300 0.020 0.000 1.092 188 R CA 1.006 57.121 56.100 0.026 0.000 0.989 188 R CB -0.349 29.961 30.300 0.018 0.000 0.876 188 R HN 0.167 nan 8.270 nan 0.000 0.457 189 L N -0.032 121.184 121.223 -0.012 0.000 2.095 189 L HA -0.037 4.302 4.340 -0.002 0.000 0.204 189 L C 2.523 179.404 176.870 0.018 0.000 1.080 189 L CA 0.783 55.611 54.840 -0.021 0.000 0.759 189 L CB -0.677 41.339 42.059 -0.071 0.000 0.914 189 L HN 0.203 nan 8.230 nan 0.000 0.439 190 H N 0.228 119.309 119.070 0.020 0.000 2.387 190 H HA -0.162 4.393 4.556 -0.002 0.000 0.299 190 H C 1.565 176.899 175.328 0.010 0.000 1.099 190 H CA 1.442 57.498 56.048 0.014 0.000 1.315 190 H CB -0.087 29.682 29.762 0.011 0.000 1.380 190 H HN 0.309 nan 8.280 nan 0.000 0.513 191 D N 0.488 120.972 120.400 0.139 0.000 2.323 191 D HA -0.058 4.581 4.640 -0.002 0.000 0.209 191 D C 0.570 176.902 176.300 0.053 0.000 0.973 191 D CA 0.286 54.332 54.000 0.077 0.000 0.874 191 D CB -0.069 40.765 40.800 0.058 0.000 0.930 191 D HN 0.221 nan 8.370 nan 0.000 0.521 192 E N 1.794 122.026 120.200 0.053 0.000 2.328 192 E HA -0.017 4.331 4.350 -0.002 0.000 0.265 192 E C 0.050 176.669 176.600 0.032 0.000 1.057 192 E CA -0.219 56.203 56.400 0.037 0.000 0.916 192 E CB 0.279 29.999 29.700 0.033 0.000 0.993 192 E HN 0.086 nan 8.360 nan 0.000 0.446 193 K N 3.682 124.096 120.400 0.024 0.000 2.355 193 K HA 0.013 4.332 4.320 -0.002 0.000 0.270 193 K C 0.446 177.055 176.600 0.015 0.000 1.003 193 K CA -0.007 56.291 56.287 0.018 0.000 0.957 193 K CB 0.631 33.140 32.500 0.014 0.000 0.939 193 K HN 0.476 nan 8.250 nan 0.000 0.482 194 E N 1.789 121.996 120.200 0.012 0.000 2.169 194 E HA -0.265 4.084 4.350 -0.002 0.000 0.202 194 E C 1.195 177.797 176.600 0.004 0.000 1.016 194 E CA 2.216 58.621 56.400 0.007 0.000 0.817 194 E CB 0.054 29.756 29.700 0.004 0.000 0.736 194 E HN 0.663 nan 8.360 nan 0.000 0.462 195 E N -1.014 119.190 120.200 0.005 0.000 2.347 195 E HA -0.073 4.275 4.350 -0.002 0.000 0.196 195 E C 1.269 177.872 176.600 0.006 0.000 1.008 195 E CA 1.418 57.820 56.400 0.004 0.000 0.852 195 E CB 0.309 30.012 29.700 0.004 0.000 0.783 195 E HN 0.304 nan 8.360 nan 0.000 0.505 196 T N -2.591 111.968 114.554 0.009 0.000 3.145 196 T HA 0.173 4.522 4.350 -0.002 0.000 0.281 196 T C 0.505 175.214 174.700 0.015 0.000 1.003 196 T CA -0.334 61.773 62.100 0.012 0.000 0.901 196 T CB 0.086 68.962 68.868 0.014 0.000 1.112 196 T HN 0.034 nan 8.240 nan 0.000 0.535 197 S N 0.875 116.582 115.700 0.013 0.000 2.585 197 S HA 0.615 5.083 4.470 -0.002 0.000 0.273 197 S C 0.815 175.421 174.600 0.011 0.000 1.339 197 S CA -0.491 57.718 58.200 0.015 0.000 1.028 197 S CB 0.856 64.063 63.200 0.012 0.000 0.906 197 S HN 0.533 nan 8.310 nan 0.000 0.528 198 G N 0.745 109.558 108.800 0.022 0.000 2.537 198 G HA2 0.232 4.191 3.960 -0.002 0.000 0.273 198 G HA3 0.232 4.191 3.960 -0.002 0.000 0.273 198 G C 0.568 175.447 174.900 -0.034 0.000 1.189 198 G CA -0.837 44.278 45.100 0.025 0.000 0.881 198 G HN 0.724 nan 8.290 nan 0.000 0.535 199 N N -0.712 117.915 118.700 -0.122 0.000 2.381 199 N HA -0.073 4.665 4.740 -0.002 0.000 0.182 199 N C 0.776 176.000 175.510 -0.478 0.000 1.025 199 N CA 0.931 53.777 53.050 -0.340 0.000 0.888 199 N CB -0.012 38.162 38.487 -0.521 0.000 0.965 199 N HN 0.592 nan 8.380 nan 0.000 0.438 200 Y N 0.285 120.592 120.300 0.011 0.000 2.524 200 Y HA 0.190 4.738 4.550 -0.002 0.000 0.266 200 Y C 1.249 177.157 175.900 0.013 0.000 1.180 200 Y CA -0.631 57.476 58.100 0.011 0.000 1.244 200 Y CB 0.304 38.767 38.460 0.006 0.000 1.125 200 Y HN -0.151 nan 8.280 nan 0.000 0.524 201 D N -0.019 120.435 120.400 0.090 0.000 2.092 201 D HA -0.188 4.450 4.640 -0.002 0.000 0.193 201 D C 2.146 178.479 176.300 0.056 0.000 0.994 201 D CA 1.951 55.989 54.000 0.063 0.000 0.828 201 D CB -0.232 40.588 40.800 0.033 0.000 0.963 201 D HN 0.128 nan 8.370 nan 0.000 0.450 202 S N 0.235 115.964 115.700 0.048 0.000 2.368 202 S HA -0.221 4.247 4.470 -0.002 0.000 0.226 202 S C 1.931 176.595 174.600 0.106 0.000 1.044 202 S CA 1.150 59.385 58.200 0.059 0.000 1.062 202 S CB -0.114 63.113 63.200 0.044 0.000 0.931 202 S HN 0.163 nan 8.310 nan 0.000 0.440 203 R N 1.563 122.138 120.500 0.126 0.000 2.080 203 R HA 0.011 4.349 4.340 -0.002 0.000 0.236 203 R C 2.036 178.404 176.300 0.114 0.000 1.137 203 R CA 1.295 57.482 56.100 0.146 0.000 0.943 203 R CB -1.426 28.982 30.300 0.181 0.000 0.846 203 R HN 0.430 nan 8.270 nan 0.000 0.431 204 N N 1.022 119.781 118.700 0.099 0.000 2.084 204 N HA -0.147 4.592 4.740 -0.002 0.000 0.190 204 N C 1.845 177.378 175.510 0.038 0.000 1.030 204 N CA 1.146 54.230 53.050 0.058 0.000 0.849 204 N CB -0.226 38.296 38.487 0.058 0.000 1.012 204 N HN 0.388 nan 8.380 nan 0.000 0.423 205 Q N -0.156 119.662 119.800 0.029 0.000 2.077 205 Q HA -0.185 4.153 4.340 -0.002 0.000 0.206 205 Q C 1.974 178.027 176.000 0.088 0.000 0.989 205 Q CA 1.394 57.193 55.803 -0.007 0.000 0.853 205 Q CB -0.325 28.385 28.738 -0.046 0.000 0.907 205 Q HN 0.637 nan 8.270 nan 0.000 0.418 206 H N -0.119 118.952 119.070 0.003 0.000 2.357 206 H HA -0.133 4.421 4.556 -0.002 0.000 0.301 206 H C 1.986 177.321 175.328 0.011 0.000 1.082 206 H CA 1.069 57.126 56.048 0.015 0.000 1.342 206 H CB 0.434 30.209 29.762 0.022 0.000 1.389 206 H HN 0.147 nan 8.280 nan 0.000 0.511 207 E N 0.838 121.036 120.200 -0.002 0.000 2.085 207 E HA -0.138 4.210 4.350 -0.002 0.000 0.194 207 E C 2.247 178.830 176.600 -0.029 0.000 0.994 207 E CA 1.185 57.541 56.400 -0.074 0.000 0.801 207 E CB -0.186 29.482 29.700 -0.053 0.000 0.743 207 E HN 0.548 nan 8.360 nan 0.000 0.453 208 I N 0.228 120.802 120.570 0.006 0.000 2.163 208 I HA -0.279 3.889 4.170 -0.002 0.000 0.243 208 I C 1.810 177.946 176.117 0.032 0.000 1.085 208 I CA 0.635 61.942 61.300 0.011 0.000 1.347 208 I CB -0.300 37.701 38.000 0.001 0.000 1.044 208 I HN 0.200 nan 8.210 nan 0.000 0.408 209 I N 0.664 121.275 120.570 0.070 0.000 2.335 209 I HA -0.246 3.923 4.170 -0.002 0.000 0.251 209 I C 2.594 178.764 176.117 0.087 0.000 1.129 209 I CA 1.563 62.926 61.300 0.104 0.000 1.402 209 I CB -1.309 36.797 38.000 0.177 0.000 1.069 209 I HN 0.296 nan 8.210 nan 0.000 0.424 210 R N -0.187 120.336 120.500 0.038 0.000 2.090 210 R HA -0.092 4.247 4.340 -0.002 0.000 0.228 210 R C 2.444 178.747 176.300 0.005 0.000 1.110 210 R CA 1.416 57.513 56.100 -0.006 0.000 0.973 210 R CB -0.659 29.577 30.300 -0.106 0.000 0.869 210 R HN 0.355 nan 8.270 nan 0.000 0.440 211 C N 1.169 120.467 119.300 -0.004 0.000 2.413 211 C HA -0.078 4.380 4.460 -0.002 0.000 0.276 211 C C 2.747 177.792 174.990 0.092 0.000 1.248 211 C CA 0.617 59.642 59.018 0.011 0.000 1.742 211 C CB -1.039 26.686 27.740 -0.025 0.000 2.017 211 C HN 0.412 nan 8.230 nan 0.000 0.481 212 L N 0.877 122.153 121.223 0.089 0.000 2.046 212 L HA -0.196 4.143 4.340 -0.002 0.000 0.208 212 L C 2.666 179.646 176.870 0.185 0.000 1.077 212 L CA 1.761 56.680 54.840 0.133 0.000 0.747 212 L CB -0.833 41.278 42.059 0.087 0.000 0.896 212 L HN 0.424 nan 8.230 nan 0.000 0.432 213 K N 0.619 121.095 120.400 0.126 0.000 2.020 213 K HA -0.243 4.075 4.320 -0.002 0.000 0.212 213 K C 2.178 178.846 176.600 0.113 0.000 1.050 213 K CA 1.731 58.083 56.287 0.109 0.000 0.929 213 K CB -0.182 32.364 32.500 0.077 0.000 0.714 213 K HN 0.250 nan 8.250 nan 0.000 0.443 214 A N 0.752 123.631 122.820 0.099 0.000 1.883 214 A HA -0.197 4.122 4.320 -0.002 0.000 0.217 214 A C 2.081 179.758 177.584 0.155 0.000 1.186 214 A CA 1.665 53.755 52.037 0.087 0.000 0.624 214 A CB -0.990 18.032 19.000 0.037 0.000 0.822 214 A HN 0.570 nan 8.150 nan 0.000 0.444 215 F N 0.252 120.246 119.950 0.074 0.000 2.161 215 F HA -0.156 4.370 4.527 -0.002 0.000 0.300 215 F C 2.073 177.952 175.800 0.130 0.000 1.089 215 F CA 2.046 60.130 58.000 0.139 0.000 1.282 215 F CB -0.147 38.958 39.000 0.175 0.000 1.010 215 F HN 0.156 nan 8.300 nan 0.000 0.485 216 M N 0.355 120.103 119.600 0.246 0.000 2.561 216 M HA 0.010 4.488 4.480 -0.002 0.000 0.238 216 M C 0.642 176.979 176.300 0.061 0.000 1.131 216 M CA 0.159 55.543 55.300 0.140 0.000 1.046 216 M CB -0.473 32.234 32.600 0.178 0.000 1.532 216 M HN 0.137 nan 8.290 nan 0.000 0.497 217 N N 2.666 121.396 118.700 0.051 0.000 2.906 217 N HA 0.004 4.743 4.740 -0.002 0.000 0.282 217 N C -1.008 174.511 175.510 0.014 0.000 1.293 217 N CA 0.183 53.252 53.050 0.032 0.000 1.059 217 N CB -0.895 37.612 38.487 0.032 0.000 1.388 217 N HN 0.599 nan 8.380 nan 0.000 0.533 218 N N -2.456 116.249 118.700 0.008 0.000 3.951 218 N HA 0.090 4.829 4.740 -0.002 0.000 0.222 218 N C -0.394 175.126 175.510 0.017 0.000 1.352 218 N CA -0.933 52.125 53.050 0.014 0.000 0.852 218 N CB 0.748 39.243 38.487 0.015 0.000 1.444 218 N HN -0.155 nan 8.380 nan 0.000 0.473 219 K N -0.592 119.832 120.400 0.040 0.000 2.103 219 K HA -0.009 4.310 4.320 -0.002 0.000 0.204 219 K C 1.193 177.819 176.600 0.044 0.000 1.052 219 K CA 1.324 57.634 56.287 0.039 0.000 0.945 219 K CB -0.319 32.210 32.500 0.048 0.000 0.722 219 K HN 0.466 nan 8.250 nan 0.000 0.443 220 F N 1.562 121.470 119.950 -0.069 0.000 2.102 220 F HA -0.122 4.404 4.527 -0.002 0.000 0.298 220 F C 2.057 177.779 175.800 -0.130 0.000 1.105 220 F CA 1.804 59.755 58.000 -0.082 0.000 1.239 220 F CB -0.668 38.275 39.000 -0.094 0.000 0.991 220 F HN -0.017 nan 8.300 nan 0.000 0.474 221 G N 1.712 110.377 108.800 -0.225 0.000 2.446 221 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.217 221 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.217 221 G C 1.699 176.527 174.900 -0.119 0.000 1.168 221 G CA 1.386 46.179 45.100 -0.511 0.000 0.771 221 G HN 0.555 nan 8.290 nan 0.000 0.551 222 I N -0.410 120.131 120.570 -0.048 0.000 2.226 222 I HA -0.093 4.076 4.170 -0.002 0.000 0.245 222 I C 2.501 178.606 176.117 -0.020 0.000 1.100 222 I CA 1.704 63.013 61.300 0.016 0.000 1.374 222 I CB -0.750 37.262 38.000 0.020 0.000 1.057 222 I HN 0.108 nan 8.210 nan 0.000 0.413 223 K N 1.445 121.794 120.400 -0.085 0.000 2.001 223 K HA -0.181 4.138 4.320 -0.002 0.000 0.214 223 K C 2.164 178.687 176.600 -0.128 0.000 1.050 223 K CA 2.669 58.894 56.287 -0.104 0.000 0.934 223 K CB -0.218 32.203 32.500 -0.130 0.000 0.718 223 K HN 0.328 nan 8.250 nan 0.000 0.443 224 T N 1.419 115.822 114.554 -0.252 0.000 2.788 224 T HA -0.184 4.165 4.350 -0.002 0.000 0.268 224 T C 1.667 176.367 174.700 0.001 0.000 1.044 224 T CA 1.595 63.591 62.100 -0.175 0.000 1.139 224 T CB -0.166 68.536 68.868 -0.276 0.000 0.867 224 T HN 0.267 nan 8.240 nan 0.000 0.454 225 M N 1.090 120.750 119.600 0.100 0.000 2.080 225 M HA -0.004 4.474 4.480 -0.002 0.000 0.260 225 M C 1.852 178.169 176.300 0.028 0.000 1.068 225 M CA 1.619 56.970 55.300 0.085 0.000 1.109 225 M CB -0.648 32.039 32.600 0.145 0.000 1.342 225 M HN 0.177 nan 8.290 nan 0.000 0.405 226 L N -0.560 120.673 121.223 0.016 0.000 2.083 226 L HA -0.212 4.127 4.340 -0.002 0.000 0.209 226 L C 2.173 179.040 176.870 -0.006 0.000 1.083 226 L CA 1.478 56.321 54.840 0.005 0.000 0.752 226 L CB -0.924 41.135 42.059 -0.000 0.000 0.899 226 L HN 0.399 nan 8.230 nan 0.000 0.433 227 E N -0.291 119.898 120.200 -0.019 0.000 2.409 227 E HA -0.104 4.245 4.350 -0.002 0.000 0.198 227 E C 0.901 177.490 176.600 -0.018 0.000 1.024 227 E CA 0.741 57.128 56.400 -0.022 0.000 0.861 227 E CB -0.058 29.620 29.700 -0.037 0.000 0.788 227 E HN 0.550 nan 8.360 nan 0.000 0.521 228 T N -1.910 112.634 114.554 -0.016 0.000 2.860 228 T HA 0.061 4.410 4.350 -0.002 0.000 0.299 228 T C 0.979 175.673 174.700 -0.010 0.000 1.045 228 T CA -0.507 61.582 62.100 -0.018 0.000 1.071 228 T CB 1.729 70.582 68.868 -0.024 0.000 0.985 228 T HN -0.033 nan 8.240 nan 0.000 0.537 229 E N 0.230 120.423 120.200 -0.011 0.000 2.152 229 E HA -0.090 4.258 4.350 -0.002 0.000 0.192 229 E C 1.361 177.960 176.600 -0.002 0.000 0.983 229 E CA 1.034 57.430 56.400 -0.006 0.000 0.818 229 E CB 0.168 29.864 29.700 -0.007 0.000 0.758 229 E HN 0.848 nan 8.360 nan 0.000 0.467 230 E N -2.192 118.007 120.200 -0.001 0.000 2.702 230 E HA 0.104 4.453 4.350 -0.002 0.000 0.225 230 E C 1.244 177.852 176.600 0.013 0.000 0.942 230 E CA 0.171 56.575 56.400 0.006 0.000 1.210 230 E CB 1.083 30.789 29.700 0.009 0.000 1.143 230 E HN 0.224 nan 8.360 nan 0.000 0.544 231 G N 1.699 110.504 108.800 0.008 0.000 2.446 231 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.217 231 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.217 231 G C 1.521 176.439 174.900 0.030 0.000 1.168 231 G CA 0.736 45.845 45.100 0.015 0.000 0.771 231 G HN 0.119 nan 8.290 nan 0.000 0.551 232 I N 0.000 120.586 120.570 0.026 0.000 2.252 232 I HA -0.084 4.085 4.170 -0.002 0.000 0.245 232 I C 2.546 178.677 176.117 0.024 0.000 1.102 232 I CA 0.416 61.734 61.300 0.030 0.000 1.385 232 I CB -0.254 37.763 38.000 0.029 0.000 1.064 232 I HN 0.139 nan 8.210 nan 0.000 0.414 233 L N 0.919 122.150 121.223 0.013 0.000 2.079 233 L HA -0.177 4.161 4.340 -0.002 0.000 0.210 233 L C 2.216 179.079 176.870 -0.011 0.000 1.081 233 L CA 1.854 56.691 54.840 -0.004 0.000 0.752 233 L CB -0.549 41.505 42.059 -0.010 0.000 0.896 233 L HN 0.159 nan 8.230 nan 0.000 0.433 234 L N -1.963 119.277 121.223 0.029 0.000 2.156 234 L HA -0.161 4.177 4.340 -0.002 0.000 0.208 234 L C 2.317 179.261 176.870 0.123 0.000 1.095 234 L CA 0.224 55.118 54.840 0.090 0.000 0.770 234 L CB -0.471 41.675 42.059 0.146 0.000 0.914 234 L HN 0.253 nan 8.230 nan 0.000 0.439 235 L N -0.652 120.621 121.223 0.083 0.000 2.046 235 L HA -0.172 4.167 4.340 -0.002 0.000 0.208 235 L C 2.452 179.350 176.870 0.046 0.000 1.077 235 L CA 1.527 56.415 54.840 0.079 0.000 0.747 235 L CB -0.686 41.411 42.059 0.065 0.000 0.896 235 L HN -0.024 nan 8.230 nan 0.000 0.432 236 V N -0.463 119.460 119.914 0.014 0.000 2.343 236 V HA -0.300 3.819 4.120 -0.002 0.000 0.247 236 V C 2.598 178.658 176.094 -0.057 0.000 1.051 236 V CA 1.702 63.995 62.300 -0.011 0.000 1.036 236 V CB -0.603 31.209 31.823 -0.018 0.000 0.654 236 V HN 0.439 nan 8.190 nan 0.000 0.451 237 R N 0.213 120.630 120.500 -0.139 0.000 2.148 237 R HA -0.037 4.302 4.340 -0.002 0.000 0.227 237 R C 2.240 178.402 176.300 -0.231 0.000 1.103 237 R CA 1.207 57.111 56.100 -0.325 0.000 0.983 237 R CB -0.469 29.397 30.300 -0.723 0.000 0.874 237 R HN 0.531 nan 8.270 nan 0.000 0.451 238 A N 0.852 123.679 122.820 0.011 0.000 2.168 238 A HA 0.006 4.325 4.320 -0.002 0.000 0.215 238 A C 1.266 178.885 177.584 0.060 0.000 1.152 238 A CA 0.470 52.607 52.037 0.167 0.000 0.716 238 A CB -0.159 18.954 19.000 0.189 0.000 0.794 238 A HN 0.157 nan 8.150 nan 0.000 0.465 239 M N 1.747 121.358 119.600 0.018 0.000 3.254 239 M HA 0.074 4.553 4.480 -0.002 0.000 0.257 239 M C -0.795 175.504 176.300 -0.003 0.000 1.490 239 M CA 0.065 55.370 55.300 0.007 0.000 1.620 239 M CB -0.491 32.116 32.600 0.012 0.000 1.157 239 M HN 0.135 nan 8.290 nan 0.000 0.541 240 D N 3.041 123.440 120.400 -0.002 0.000 2.381 240 D HA 0.311 4.950 4.640 -0.002 0.000 0.235 240 D C -2.007 174.285 176.300 -0.013 0.000 1.068 240 D CA -2.140 51.858 54.000 -0.004 0.000 0.832 240 D CB 2.009 42.816 40.800 0.012 0.000 1.101 240 D HN 0.093 nan 8.370 nan 0.000 0.515 241 P HA 0.029 nan 4.420 nan 0.000 0.223 241 P C 0.849 178.139 177.300 -0.017 0.000 1.151 241 P CA 0.522 63.613 63.100 -0.015 0.000 0.787 241 P CB 0.234 31.928 31.700 -0.010 0.000 0.788 242 A N -0.350 122.463 122.820 -0.013 0.000 2.168 242 A HA 0.029 4.347 4.320 -0.002 0.000 0.215 242 A C 1.270 178.843 177.584 -0.018 0.000 1.152 242 A CA 0.932 52.962 52.037 -0.013 0.000 0.716 242 A CB -0.737 18.259 19.000 -0.007 0.000 0.794 242 A HN 0.215 nan 8.150 nan 0.000 0.465 243 V N 0.238 120.135 119.914 -0.028 0.000 2.320 243 V HA 0.304 4.422 4.120 -0.002 0.000 0.257 243 V C -2.071 173.969 176.094 -0.089 0.000 0.996 243 V CA -1.445 60.824 62.300 -0.052 0.000 0.928 243 V CB 1.302 33.099 31.823 -0.044 0.000 1.169 243 V HN 0.188 nan 8.190 nan 0.000 0.475 244 P HA -0.090 nan 4.420 nan 0.000 0.218 244 P C 1.150 178.398 177.300 -0.088 0.000 1.149 244 P CA 1.297 64.361 63.100 -0.060 0.000 0.817 244 P CB 0.254 31.934 31.700 -0.034 0.000 0.785 245 N N -0.342 118.286 118.700 -0.120 0.000 2.142 245 N HA -0.104 4.635 4.740 -0.002 0.000 0.186 245 N C 1.898 177.175 175.510 -0.389 0.000 1.023 245 N CA 0.976 53.941 53.050 -0.142 0.000 0.852 245 N CB -0.867 37.618 38.487 -0.003 0.000 0.998 245 N HN 0.184 nan 8.380 nan 0.000 0.424 246 M N 0.433 119.580 119.600 -0.755 0.000 2.108 246 M HA -0.133 4.346 4.480 -0.002 0.000 0.261 246 M C 2.217 178.400 176.300 -0.195 0.000 1.066 246 M CA 1.351 56.255 55.300 -0.659 0.000 1.107 246 M CB -0.008 32.327 32.600 -0.443 0.000 1.356 246 M HN 0.099 nan 8.290 nan 0.000 0.406 247 M N 0.293 119.817 119.600 -0.127 0.000 2.108 247 M HA -0.228 4.250 4.480 -0.002 0.000 0.261 247 M C 1.856 178.144 176.300 -0.020 0.000 1.066 247 M CA 1.812 57.085 55.300 -0.046 0.000 1.107 247 M CB -0.276 32.304 32.600 -0.033 0.000 1.356 247 M HN 0.346 nan 8.290 nan 0.000 0.406 248 I N 0.547 121.101 120.570 -0.026 0.000 2.118 248 I HA -0.382 3.787 4.170 -0.002 0.000 0.241 248 I C 1.833 177.968 176.117 0.029 0.000 1.070 248 I CA 1.623 62.926 61.300 0.005 0.000 1.327 248 I CB -0.780 37.225 38.000 0.009 0.000 1.034 248 I HN 0.328 nan 8.210 nan 0.000 0.405 249 D N 0.827 121.254 120.400 0.045 0.000 2.117 249 D HA -0.119 4.520 4.640 -0.002 0.000 0.198 249 D C 2.239 178.582 176.300 0.073 0.000 0.982 249 D CA 1.562 55.614 54.000 0.086 0.000 0.828 249 D CB -0.206 40.696 40.800 0.170 0.000 0.967 249 D HN 0.378 nan 8.370 nan 0.000 0.464 250 A N 0.969 123.824 122.820 0.059 0.000 1.930 250 A HA 0.031 4.350 4.320 -0.002 0.000 0.217 250 A C 2.297 179.913 177.584 0.054 0.000 1.175 250 A CA 1.914 53.989 52.037 0.062 0.000 0.627 250 A CB -0.604 18.430 19.000 0.057 0.000 0.815 250 A HN 0.221 nan 8.150 nan 0.000 0.443 251 A N -0.278 122.569 122.820 0.044 0.000 1.902 251 A HA -0.146 4.173 4.320 -0.002 0.000 0.217 251 A C 2.076 179.688 177.584 0.048 0.000 1.181 251 A CA 2.180 54.243 52.037 0.044 0.000 0.623 251 A CB -0.396 18.624 19.000 0.034 0.000 0.818 251 A HN 0.431 nan 8.150 nan 0.000 0.443 252 K N -0.267 120.161 120.400 0.047 0.000 2.057 252 K HA 0.002 4.321 4.320 -0.002 0.000 0.207 252 K C 1.750 178.382 176.600 0.053 0.000 1.049 252 K CA 1.231 57.547 56.287 0.048 0.000 0.931 252 K CB -0.383 32.146 32.500 0.048 0.000 0.714 252 K HN 0.507 nan 8.250 nan 0.000 0.440 253 L N -0.051 121.207 121.223 0.060 0.000 2.109 253 L HA -0.126 4.213 4.340 -0.002 0.000 0.207 253 L C 2.110 179.017 176.870 0.062 0.000 1.086 253 L CA 0.820 55.699 54.840 0.064 0.000 0.760 253 L CB -0.325 41.779 42.059 0.074 0.000 0.910 253 L HN 0.147 nan 8.230 nan 0.000 0.437 254 L N -1.052 120.207 121.223 0.061 0.000 2.056 254 L HA -0.162 4.176 4.340 -0.002 0.000 0.207 254 L C 2.743 179.651 176.870 0.063 0.000 1.078 254 L CA 0.993 55.871 54.840 0.062 0.000 0.749 254 L CB -0.505 41.592 42.059 0.065 0.000 0.901 254 L HN 0.164 nan 8.230 nan 0.000 0.433 255 S N 0.223 115.960 115.700 0.060 0.000 2.365 255 S HA -0.270 4.199 4.470 -0.002 0.000 0.225 255 S C 2.197 176.829 174.600 0.052 0.000 1.039 255 S CA 1.445 59.680 58.200 0.058 0.000 1.033 255 S CB -0.483 62.748 63.200 0.052 0.000 0.887 255 S HN 0.518 nan 8.310 nan 0.000 0.447 256 A N 1.115 123.965 122.820 0.050 0.000 1.933 256 A HA -0.001 4.317 4.320 -0.002 0.000 0.218 256 A C 2.135 179.745 177.584 0.044 0.000 1.175 256 A CA 1.130 53.194 52.037 0.045 0.000 0.628 256 A CB -0.653 18.374 19.000 0.046 0.000 0.814 256 A HN 0.458 nan 8.150 nan 0.000 0.444 257 L N -1.106 120.146 121.223 0.048 0.000 2.072 257 L HA -0.205 4.133 4.340 -0.002 0.000 0.205 257 L C 2.665 179.561 176.870 0.042 0.000 1.079 257 L CA 1.063 55.929 54.840 0.045 0.000 0.752 257 L CB -0.611 41.477 42.059 0.049 0.000 0.906 257 L HN 0.469 nan 8.230 nan 0.000 0.436 258 C N -0.000 119.331 119.300 0.051 0.000 2.413 258 C HA -0.156 4.303 4.460 -0.002 0.000 0.277 258 C C 2.559 177.574 174.990 0.042 0.000 1.265 258 C CA 0.672 59.722 59.018 0.054 0.000 1.752 258 C CB -0.667 27.116 27.740 0.073 0.000 1.998 258 C HN 0.430 nan 8.230 nan 0.000 0.489 259 I N -0.077 120.517 120.570 0.039 0.000 3.578 259 I HA 0.012 4.181 4.170 -0.002 0.000 0.295 259 I C 0.420 176.552 176.117 0.024 0.000 1.280 259 I CA -0.022 61.297 61.300 0.032 0.000 1.347 259 I CB -0.185 37.836 38.000 0.035 0.000 1.051 259 I HN 0.143 nan 8.210 nan 0.000 0.460 260 L N 2.886 124.124 121.223 0.024 0.000 2.499 260 L HA 0.026 4.365 4.340 -0.002 0.000 0.273 260 L C -1.171 175.705 176.870 0.011 0.000 1.195 260 L CA -0.772 54.079 54.840 0.018 0.000 0.882 260 L CB -0.203 41.867 42.059 0.018 0.000 1.133 260 L HN -0.029 nan 8.230 nan 0.000 0.483 261 P HA 0.023 nan 4.420 nan 0.000 0.239 261 P C -0.330 176.970 177.300 -0.000 0.000 1.188 261 P CA 0.555 63.657 63.100 0.003 0.000 0.794 261 P CB 0.659 32.362 31.700 0.005 0.000 0.937 262 Q N 0.108 119.909 119.800 0.002 0.000 2.323 262 Q HA 0.436 4.774 4.340 -0.002 0.000 0.271 262 Q C -2.605 173.396 176.000 0.001 0.000 1.048 262 Q CA -2.163 53.640 55.803 0.000 0.000 0.792 262 Q CB 1.699 30.438 28.738 0.002 0.000 1.280 262 Q HN 0.030 nan 8.270 nan 0.000 0.441 263 P HA 0.111 nan 4.420 nan 0.000 0.275 263 P C 0.363 177.657 177.300 -0.009 0.000 1.270 263 P CA -0.155 62.942 63.100 -0.005 0.000 0.791 263 P CB 1.029 32.726 31.700 -0.005 0.000 1.089 264 E N -0.543 119.648 120.200 -0.015 0.000 2.170 264 E HA -0.051 4.298 4.350 -0.002 0.000 0.191 264 E C -0.189 176.389 176.600 -0.036 0.000 0.981 264 E CA 0.909 57.295 56.400 -0.023 0.000 0.830 264 E CB 0.024 29.710 29.700 -0.024 0.000 0.775 264 E HN 0.446 nan 8.360 nan 0.000 0.470 265 D N 0.382 120.758 120.400 -0.040 0.000 3.018 265 D HA 0.107 4.746 4.640 -0.002 0.000 0.331 265 D C 0.861 177.137 176.300 -0.040 0.000 1.334 265 D CA -0.088 53.873 54.000 -0.065 0.000 0.900 265 D CB 0.805 41.551 40.800 -0.091 0.000 1.059 265 D HN -0.006 nan 8.370 nan 0.000 0.498 266 M N 1.302 120.891 119.600 -0.018 0.000 2.159 266 M HA -0.130 4.348 4.480 -0.002 0.000 0.263 266 M C 1.934 178.247 176.300 0.023 0.000 1.063 266 M CA 1.124 56.428 55.300 0.006 0.000 1.110 266 M CB -0.663 31.945 32.600 0.013 0.000 1.374 266 M HN 0.264 nan 8.290 nan 0.000 0.411 267 N N 0.201 118.912 118.700 0.020 0.000 2.223 267 N HA -0.202 4.537 4.740 -0.002 0.000 0.185 267 N C 1.366 176.933 175.510 0.094 0.000 1.016 267 N CA 1.447 54.535 53.050 0.065 0.000 0.863 267 N CB -0.580 37.946 38.487 0.064 0.000 0.983 267 N HN 0.509 nan 8.380 nan 0.000 0.429 268 E N 0.376 120.586 120.200 0.016 0.000 2.112 268 E HA 0.034 4.383 4.350 -0.002 0.000 0.190 268 E C 2.188 178.826 176.600 0.064 0.000 0.979 268 E CA 0.278 56.706 56.400 0.048 0.000 0.814 268 E CB 0.051 29.715 29.700 -0.061 0.000 0.762 268 E HN 0.419 nan 8.360 nan 0.000 0.460 269 R N 0.530 121.051 120.500 0.034 0.000 2.091 269 R HA -0.137 4.202 4.340 -0.002 0.000 0.238 269 R C 2.429 178.758 176.300 0.049 0.000 1.136 269 R CA 1.313 57.434 56.100 0.035 0.000 0.959 269 R CB -0.522 29.792 30.300 0.022 0.000 0.856 269 R HN 0.065 nan 8.270 nan 0.000 0.437 270 V N 1.437 121.390 119.914 0.064 0.000 2.295 270 V HA -0.228 3.890 4.120 -0.002 0.000 0.246 270 V C 2.244 178.390 176.094 0.087 0.000 1.049 270 V CA 1.515 63.859 62.300 0.074 0.000 1.024 270 V CB -0.486 31.389 31.823 0.086 0.000 0.648 270 V HN 0.215 nan 8.190 nan 0.000 0.447 271 L N 0.144 121.445 121.223 0.129 0.000 2.083 271 L HA -0.167 4.172 4.340 -0.002 0.000 0.209 271 L C 2.429 179.335 176.870 0.060 0.000 1.083 271 L CA 2.002 56.922 54.840 0.133 0.000 0.752 271 L CB -0.749 41.463 42.059 0.255 0.000 0.899 271 L HN 0.388 nan 8.230 nan 0.000 0.433 272 E N -0.669 119.569 120.200 0.064 0.000 2.085 272 E HA -0.274 4.075 4.350 -0.002 0.000 0.194 272 E C 2.058 178.662 176.600 0.007 0.000 0.994 272 E CA 1.321 57.742 56.400 0.034 0.000 0.801 272 E CB -0.095 29.626 29.700 0.035 0.000 0.743 272 E HN 0.621 nan 8.360 nan 0.000 0.453 273 A N 0.705 123.532 122.820 0.011 0.000 1.902 273 A HA -0.179 4.140 4.320 -0.002 0.000 0.217 273 A C 2.174 179.743 177.584 -0.024 0.000 1.181 273 A CA 1.546 53.581 52.037 -0.003 0.000 0.623 273 A CB -0.474 18.532 19.000 0.009 0.000 0.818 273 A HN 0.248 nan 8.150 nan 0.000 0.443 274 M N -0.743 118.839 119.600 -0.029 0.000 2.159 274 M HA -0.136 4.343 4.480 -0.002 0.000 0.263 274 M C 2.225 178.453 176.300 -0.120 0.000 1.063 274 M CA 1.978 57.232 55.300 -0.076 0.000 1.110 274 M CB -0.632 31.911 32.600 -0.095 0.000 1.374 274 M HN 0.444 nan 8.290 nan 0.000 0.411 275 T N -0.240 114.250 114.554 -0.108 0.000 2.701 275 T HA -0.154 4.194 4.350 -0.002 0.000 0.263 275 T C 1.606 176.265 174.700 -0.067 0.000 1.040 275 T CA 1.467 63.506 62.100 -0.101 0.000 1.147 275 T CB -0.259 68.570 68.868 -0.066 0.000 0.865 275 T HN 0.388 nan 8.240 nan 0.000 0.426 276 E N 0.728 120.902 120.200 -0.045 0.000 2.065 276 E HA -0.207 4.142 4.350 -0.002 0.000 0.201 276 E C 2.408 178.980 176.600 -0.046 0.000 1.016 276 E CA 1.176 57.554 56.400 -0.036 0.000 0.818 276 E CB -0.102 29.583 29.700 -0.025 0.000 0.749 276 E HN 0.225 nan 8.360 nan 0.000 0.453 277 R N 0.151 120.617 120.500 -0.056 0.000 2.091 277 R HA -0.159 4.179 4.340 -0.002 0.000 0.238 277 R C 2.127 178.389 176.300 -0.065 0.000 1.136 277 R CA 1.435 57.496 56.100 -0.065 0.000 0.959 277 R CB -0.266 29.989 30.300 -0.074 0.000 0.856 277 R HN 0.210 nan 8.270 nan 0.000 0.437 278 A N 0.927 123.701 122.820 -0.076 0.000 1.898 278 A HA -0.162 4.156 4.320 -0.002 0.000 0.216 278 A C 1.946 179.497 177.584 -0.055 0.000 1.181 278 A CA 1.508 53.501 52.037 -0.074 0.000 0.620 278 A CB -0.359 18.578 19.000 -0.106 0.000 0.819 278 A HN 0.494 nan 8.150 nan 0.000 0.442 279 E N -0.253 119.917 120.200 -0.050 0.000 2.051 279 E HA -0.231 4.118 4.350 -0.002 0.000 0.192 279 E C 2.187 178.769 176.600 -0.030 0.000 0.991 279 E CA 1.838 58.217 56.400 -0.035 0.000 0.799 279 E CB -0.359 29.324 29.700 -0.029 0.000 0.748 279 E HN 0.888 nan 8.360 nan 0.000 0.449 280 M N -0.233 119.348 119.600 -0.032 0.000 2.229 280 M HA -0.059 4.420 4.480 -0.002 0.000 0.264 280 M C 0.466 176.749 176.300 -0.027 0.000 1.063 280 M CA 1.592 56.875 55.300 -0.028 0.000 1.114 280 M CB 0.196 32.778 32.600 -0.030 0.000 1.387 280 M HN -0.185 nan 8.290 nan 0.000 0.420 281 D N 0.815 121.195 120.400 -0.033 0.000 2.369 281 D HA 0.084 4.722 4.640 -0.002 0.000 0.211 281 D C -0.276 176.009 176.300 -0.025 0.000 1.077 281 D CA 0.269 54.252 54.000 -0.029 0.000 0.842 281 D CB 0.078 40.856 40.800 -0.036 0.000 0.947 281 D HN 0.532 nan 8.370 nan 0.000 0.509 282 E N -0.037 120.148 120.200 -0.026 0.000 2.271 282 E HA -0.153 4.196 4.350 -0.002 0.000 0.223 282 E C -0.666 175.920 176.600 -0.023 0.000 1.223 282 E CA 0.021 56.408 56.400 -0.022 0.000 0.704 282 E CB -1.452 28.239 29.700 -0.016 0.000 1.194 282 E HN 0.066 nan 8.360 nan 0.000 0.375 283 V N 0.374 120.270 119.914 -0.030 0.000 3.102 283 V HA 0.231 4.350 4.120 -0.002 0.000 0.312 283 V C 0.219 176.290 176.094 -0.039 0.000 1.135 283 V CA -0.886 61.397 62.300 -0.029 0.000 1.022 283 V CB 2.218 34.024 31.823 -0.028 0.000 1.056 283 V HN 0.124 nan 8.190 nan 0.000 0.436 284 E N 1.895 122.077 120.200 -0.030 0.000 2.344 284 E HA 0.104 4.452 4.350 -0.002 0.000 0.270 284 E C 0.969 177.520 176.600 -0.081 0.000 1.021 284 E CA -0.164 56.210 56.400 -0.043 0.000 0.887 284 E CB 0.897 30.595 29.700 -0.003 0.000 0.997 284 E HN 0.639 nan 8.360 nan 0.000 0.429 285 R N 1.816 122.205 120.500 -0.186 0.000 2.152 285 R HA -0.091 4.247 4.340 -0.002 0.000 0.232 285 R C 0.972 177.087 176.300 -0.308 0.000 1.117 285 R CA 1.307 57.225 56.100 -0.304 0.000 0.981 285 R CB -0.181 29.832 30.300 -0.478 0.000 0.870 285 R HN 0.245 nan 8.270 nan 0.000 0.451 286 F N 0.924 120.860 119.950 -0.023 0.000 2.765 286 F HA 0.214 4.740 4.527 -0.002 0.000 0.302 286 F C 2.155 177.941 175.800 -0.024 0.000 1.111 286 F CA -0.321 57.664 58.000 -0.024 0.000 1.359 286 F CB 0.001 38.981 39.000 -0.033 0.000 1.097 286 F HN 0.023 nan 8.300 nan 0.000 0.577 287 Q N 1.597 121.459 119.800 0.103 0.000 2.050 287 Q HA -0.103 4.236 4.340 -0.002 0.000 0.202 287 Q C -0.759 175.268 176.000 0.045 0.000 0.980 287 Q CA 2.000 57.840 55.803 0.060 0.000 0.840 287 Q CB -1.397 27.355 28.738 0.025 0.000 0.898 287 Q HN 0.146 nan 8.270 nan 0.000 0.424 288 P HA -0.151 nan 4.420 nan 0.000 0.215 288 P C 1.036 178.355 177.300 0.032 0.000 1.153 288 P CA 1.127 64.242 63.100 0.024 0.000 0.853 288 P CB -0.086 31.623 31.700 0.015 0.000 0.788 289 L N -1.339 119.922 121.223 0.063 0.000 2.017 289 L HA -0.162 4.177 4.340 -0.002 0.000 0.208 289 L C 2.368 179.246 176.870 0.013 0.000 1.073 289 L CA 1.214 56.084 54.840 0.049 0.000 0.745 289 L CB -0.874 41.237 42.059 0.087 0.000 0.894 289 L HN 0.002 nan 8.230 nan 0.000 0.432 290 L N -0.383 120.854 121.223 0.022 0.000 2.083 290 L HA -0.231 4.108 4.340 -0.002 0.000 0.209 290 L C 2.222 179.086 176.870 -0.010 0.000 1.083 290 L CA 1.722 56.558 54.840 -0.006 0.000 0.752 290 L CB -1.213 40.850 42.059 0.007 0.000 0.899 290 L HN 0.331 nan 8.230 nan 0.000 0.433 291 D N -0.171 120.229 120.400 0.000 0.000 2.144 291 D HA -0.127 4.512 4.640 -0.002 0.000 0.199 291 D C 2.101 178.394 176.300 -0.012 0.000 0.984 291 D CA 1.345 55.342 54.000 -0.006 0.000 0.834 291 D CB -0.242 40.557 40.800 -0.002 0.000 0.955 291 D HN 0.336 nan 8.370 nan 0.000 0.465 292 G N 0.181 108.975 108.800 -0.011 0.000 2.509 292 G HA2 -0.136 3.822 3.960 -0.002 0.000 0.218 292 G HA3 -0.136 3.822 3.960 -0.002 0.000 0.218 292 G C 1.502 176.386 174.900 -0.026 0.000 1.124 292 G CA 0.130 45.220 45.100 -0.016 0.000 0.776 292 G HN 0.278 nan 8.290 nan 0.000 0.547 293 L N -0.549 120.653 121.223 -0.035 0.000 2.585 293 L HA 0.223 4.562 4.340 -0.002 0.000 0.226 293 L C 1.077 177.920 176.870 -0.045 0.000 1.113 293 L CA -0.205 54.605 54.840 -0.050 0.000 0.876 293 L CB 0.049 42.064 42.059 -0.073 0.000 1.072 293 L HN 0.040 nan 8.230 nan 0.000 0.468 294 K N 0.417 120.797 120.400 -0.033 0.000 2.494 294 K HA -0.063 4.256 4.320 -0.002 0.000 0.273 294 K C 1.543 178.126 176.600 -0.028 0.000 0.970 294 K CA 0.397 56.667 56.287 -0.028 0.000 0.963 294 K CB 0.723 33.211 32.500 -0.020 0.000 0.913 294 K HN 0.068 nan 8.250 nan 0.000 0.502 295 S N 0.898 116.583 115.700 -0.026 0.000 2.383 295 S HA -0.144 4.325 4.470 -0.002 0.000 0.229 295 S C 1.968 176.556 174.600 -0.020 0.000 1.030 295 S CA 1.106 59.291 58.200 -0.025 0.000 1.002 295 S CB -0.489 62.697 63.200 -0.022 0.000 0.829 295 S HN 0.828 nan 8.310 nan 0.000 0.467 296 G N 2.088 110.878 108.800 -0.017 0.000 2.598 296 G HA2 0.115 4.073 3.960 -0.002 0.000 0.215 296 G HA3 0.115 4.073 3.960 -0.002 0.000 0.215 296 G C 0.789 175.681 174.900 -0.014 0.000 1.131 296 G CA 0.843 45.934 45.100 -0.014 0.000 0.785 296 G HN 0.747 nan 8.290 nan 0.000 0.539 297 T N -0.827 113.717 114.554 -0.017 0.000 2.828 297 T HA 0.451 4.799 4.350 -0.002 0.000 0.290 297 T C 0.825 175.516 174.700 -0.015 0.000 1.019 297 T CA 0.089 62.179 62.100 -0.016 0.000 1.031 297 T CB 1.369 70.226 68.868 -0.019 0.000 1.001 297 T HN 0.308 nan 8.240 nan 0.000 0.531 298 S N 0.937 116.629 115.700 -0.013 0.000 2.584 298 S HA 0.147 4.616 4.470 -0.002 0.000 0.270 298 S C 1.234 175.827 174.600 -0.013 0.000 1.346 298 S CA -0.720 57.474 58.200 -0.010 0.000 1.018 298 S CB 0.225 63.421 63.200 -0.006 0.000 0.899 298 S HN 0.717 nan 8.310 nan 0.000 0.542 299 I N 2.202 122.765 120.570 -0.011 0.000 2.226 299 I HA -0.067 4.102 4.170 -0.002 0.000 0.245 299 I C 2.462 178.573 176.117 -0.010 0.000 1.100 299 I CA 1.918 63.211 61.300 -0.013 0.000 1.374 299 I CB -1.319 36.674 38.000 -0.011 0.000 1.057 299 I HN 0.893 nan 8.210 nan 0.000 0.413 300 A N 0.094 122.912 122.820 -0.005 0.000 1.917 300 A HA -0.233 4.086 4.320 -0.002 0.000 0.219 300 A C 2.258 179.840 177.584 -0.003 0.000 1.182 300 A CA 2.157 54.193 52.037 -0.000 0.000 0.633 300 A CB -1.178 17.825 19.000 0.006 0.000 0.819 300 A HN 0.514 nan 8.150 nan 0.000 0.448 301 L N -0.211 121.008 121.223 -0.007 0.000 2.027 301 L HA -0.109 4.229 4.340 -0.002 0.000 0.206 301 L C 2.248 179.108 176.870 -0.016 0.000 1.074 301 L CA 2.265 57.099 54.840 -0.011 0.000 0.745 301 L CB -0.649 41.401 42.059 -0.014 0.000 0.898 301 L HN 0.370 nan 8.230 nan 0.000 0.433 302 K N -1.046 119.341 120.400 -0.022 0.000 2.034 302 K HA -0.197 4.122 4.320 -0.002 0.000 0.214 302 K C 1.923 178.503 176.600 -0.033 0.000 1.051 302 K CA 1.946 58.213 56.287 -0.033 0.000 0.931 302 K CB -0.625 31.852 32.500 -0.038 0.000 0.715 302 K HN 0.258 nan 8.250 nan 0.000 0.446 303 V N 0.787 120.688 119.914 -0.022 0.000 2.343 303 V HA -0.198 3.921 4.120 -0.002 0.000 0.247 303 V C 2.386 178.476 176.094 -0.008 0.000 1.051 303 V CA 2.232 64.523 62.300 -0.016 0.000 1.036 303 V CB -0.958 30.861 31.823 -0.007 0.000 0.654 303 V HN 0.557 nan 8.190 nan 0.000 0.451 304 G N -1.548 107.251 108.800 -0.002 0.000 2.422 304 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.218 304 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.218 304 G C 1.684 176.588 174.900 0.006 0.000 1.140 304 G CA 1.191 46.296 45.100 0.008 0.000 0.775 304 G HN 0.538 nan 8.290 nan 0.000 0.545 305 C N -0.366 118.930 119.300 -0.007 0.000 2.446 305 C HA 0.096 4.555 4.460 -0.002 0.000 0.277 305 C C 2.639 177.614 174.990 -0.026 0.000 1.275 305 C CA 0.546 59.557 59.018 -0.011 0.000 1.727 305 C CB -0.747 26.979 27.740 -0.023 0.000 2.010 305 C HN 0.417 nan 8.230 nan 0.000 0.486 306 L N 1.031 122.228 121.223 -0.043 0.000 2.109 306 L HA -0.102 4.237 4.340 -0.002 0.000 0.207 306 L C 2.618 179.486 176.870 -0.003 0.000 1.086 306 L CA 1.730 56.535 54.840 -0.058 0.000 0.760 306 L CB -1.099 40.904 42.059 -0.093 0.000 0.910 306 L HN 0.433 nan 8.230 nan 0.000 0.437 307 Q N -0.984 118.822 119.800 0.010 0.000 2.077 307 Q HA -0.273 4.065 4.340 -0.002 0.000 0.206 307 Q C 2.205 178.231 176.000 0.044 0.000 0.989 307 Q CA 2.301 58.123 55.803 0.032 0.000 0.853 307 Q CB -0.327 28.428 28.738 0.028 0.000 0.907 307 Q HN 0.455 nan 8.270 nan 0.000 0.418 308 L N 0.686 121.933 121.223 0.040 0.000 2.083 308 L HA -0.114 4.224 4.340 -0.002 0.000 0.209 308 L C 2.069 178.976 176.870 0.062 0.000 1.083 308 L CA 1.457 56.332 54.840 0.057 0.000 0.752 308 L CB -0.499 41.596 42.059 0.059 0.000 0.899 308 L HN 0.349 nan 8.230 nan 0.000 0.433 309 I N -0.242 120.348 120.570 0.033 0.000 2.127 309 I HA -0.349 3.820 4.170 -0.002 0.000 0.241 309 I C 2.131 178.302 176.117 0.091 0.000 1.075 309 I CA 1.383 62.695 61.300 0.021 0.000 1.334 309 I CB -0.498 37.480 38.000 -0.036 0.000 1.040 309 I HN 0.366 nan 8.210 nan 0.000 0.405 310 N N 1.067 119.837 118.700 0.116 0.000 2.149 310 N HA -0.173 4.566 4.740 -0.002 0.000 0.188 310 N C 1.800 177.369 175.510 0.098 0.000 1.019 310 N CA 1.700 54.826 53.050 0.126 0.000 0.857 310 N CB -0.411 38.149 38.487 0.121 0.000 0.997 310 N HN 0.395 nan 8.380 nan 0.000 0.426 311 A N 0.616 123.489 122.820 0.088 0.000 2.014 311 A HA 0.028 4.347 4.320 -0.002 0.000 0.218 311 A C 2.342 179.992 177.584 0.112 0.000 1.163 311 A CA 0.635 52.724 52.037 0.086 0.000 0.652 311 A CB -0.410 18.635 19.000 0.075 0.000 0.808 311 A HN 0.192 nan 8.150 nan 0.000 0.449 312 L N -1.020 120.285 121.223 0.137 0.000 2.131 312 L HA -0.030 4.309 4.340 -0.002 0.000 0.206 312 L C 2.314 179.351 176.870 0.278 0.000 1.087 312 L CA 0.861 55.825 54.840 0.206 0.000 0.767 312 L CB -0.275 41.911 42.059 0.213 0.000 0.917 312 L HN 0.357 nan 8.230 nan 0.000 0.441 313 I N -1.223 119.464 120.570 0.194 0.000 2.364 313 I HA -0.166 4.002 4.170 -0.002 0.000 0.241 313 I C 2.452 178.667 176.117 0.162 0.000 1.082 313 I CA 0.978 62.394 61.300 0.194 0.000 1.401 313 I CB -0.385 37.657 38.000 0.071 0.000 1.126 313 I HN 0.081 nan 8.210 nan 0.000 0.429 314 T N 1.509 116.122 114.554 0.099 0.000 2.699 314 T HA -0.106 4.243 4.350 -0.002 0.000 0.268 314 T C -0.529 174.208 174.700 0.062 0.000 1.036 314 T CA 1.670 63.811 62.100 0.067 0.000 1.147 314 T CB -1.205 67.694 68.868 0.052 0.000 0.862 314 T HN 0.241 nan 8.240 nan 0.000 0.446 315 P HA 0.245 nan 4.420 nan 0.000 0.233 315 P C -0.005 177.296 177.300 0.003 0.000 1.167 315 P CA 0.238 63.356 63.100 0.030 0.000 0.770 315 P CB -0.060 31.655 31.700 0.026 0.000 0.837 316 A N 0.697 123.529 122.820 0.020 0.000 2.522 316 A HA -0.052 4.267 4.320 -0.002 0.000 0.256 316 A C 1.451 179.030 177.584 -0.008 0.000 1.086 316 A CA 0.188 52.196 52.037 -0.050 0.000 0.763 316 A CB -0.212 18.833 19.000 0.075 0.000 1.024 316 A HN 0.154 nan 8.150 nan 0.000 0.502 317 E N 1.373 121.543 120.200 -0.050 0.000 2.058 317 E HA -0.134 4.215 4.350 -0.002 0.000 0.194 317 E C 0.095 176.704 176.600 0.015 0.000 0.997 317 E CA 0.936 57.326 56.400 -0.017 0.000 0.801 317 E CB 0.071 29.752 29.700 -0.033 0.000 0.746 317 E HN 0.713 nan 8.360 nan 0.000 0.450 318 E N 1.101 121.314 120.200 0.021 0.000 2.257 318 E HA -0.022 4.326 4.350 -0.002 0.000 0.278 318 E C 0.806 177.486 176.600 0.133 0.000 1.049 318 E CA -0.053 56.390 56.400 0.071 0.000 0.876 318 E CB 1.484 31.231 29.700 0.080 0.000 1.035 318 E HN 0.081 nan 8.360 nan 0.000 0.419 319 L N 4.214 125.493 121.223 0.093 0.000 2.079 319 L HA -0.217 4.122 4.340 -0.002 0.000 0.210 319 L C 1.230 178.165 176.870 0.108 0.000 1.081 319 L CA 1.974 56.867 54.840 0.088 0.000 0.752 319 L CB -0.123 41.965 42.059 0.050 0.000 0.896 319 L HN 0.387 nan 8.230 nan 0.000 0.433 320 D N -0.706 119.760 120.400 0.111 0.000 2.104 320 D HA -0.261 4.378 4.640 -0.002 0.000 0.194 320 D C 2.015 178.416 176.300 0.169 0.000 0.994 320 D CA 1.806 55.872 54.000 0.110 0.000 0.830 320 D CB -0.431 40.416 40.800 0.078 0.000 0.959 320 D HN 0.441 nan 8.370 nan 0.000 0.452 321 F N 2.329 122.320 119.950 0.070 0.000 2.063 321 F HA -0.263 4.262 4.527 -0.002 0.000 0.298 321 F C 2.441 178.317 175.800 0.128 0.000 1.109 321 F CA 1.815 59.883 58.000 0.115 0.000 1.212 321 F CB -0.031 39.018 39.000 0.082 0.000 0.973 321 F HN -0.167 nan 8.300 nan 0.000 0.480 322 R N -0.284 120.342 120.500 0.210 0.000 2.096 322 R HA -0.126 4.213 4.340 -0.002 0.000 0.235 322 R C 2.073 178.360 176.300 -0.022 0.000 1.127 322 R CA 1.664 57.810 56.100 0.076 0.000 0.968 322 R CB -0.927 29.444 30.300 0.118 0.000 0.861 322 R HN 0.297 nan 8.270 nan 0.000 0.440 323 V N 0.236 120.165 119.914 0.024 0.000 2.453 323 V HA -0.209 3.909 4.120 -0.002 0.000 0.247 323 V C 2.178 178.286 176.094 0.024 0.000 1.048 323 V CA 1.927 64.238 62.300 0.019 0.000 1.049 323 V CB -0.670 31.180 31.823 0.046 0.000 0.672 323 V HN 0.333 nan 8.190 nan 0.000 0.457 324 H N 0.561 119.589 119.070 -0.069 0.000 2.267 324 H HA -0.163 4.391 4.556 -0.002 0.000 0.297 324 H C 2.085 177.349 175.328 -0.107 0.000 1.080 324 H CA 2.269 58.271 56.048 -0.078 0.000 1.278 324 H CB -0.154 29.553 29.762 -0.092 0.000 1.365 324 H HN 0.198 nan 8.280 nan 0.000 0.489 325 I N 0.613 120.987 120.570 -0.325 0.000 2.179 325 I HA -0.210 3.958 4.170 -0.002 0.000 0.242 325 I C 2.702 178.662 176.117 -0.261 0.000 1.088 325 I CA 1.389 62.480 61.300 -0.348 0.000 1.357 325 I CB -1.193 36.551 38.000 -0.428 0.000 1.051 325 I HN 0.335 nan 8.210 nan 0.000 0.409 326 R N 0.806 121.206 120.500 -0.166 0.000 2.083 326 R HA -0.147 4.192 4.340 -0.002 0.000 0.237 326 R C 2.456 178.725 176.300 -0.052 0.000 1.137 326 R CA 2.043 58.099 56.100 -0.074 0.000 0.951 326 R CB 0.024 30.287 30.300 -0.061 0.000 0.851 326 R HN 0.283 nan 8.270 nan 0.000 0.434 327 S N 0.436 116.098 115.700 -0.062 0.000 2.399 327 S HA -0.172 4.297 4.470 -0.002 0.000 0.231 327 S C 1.673 176.240 174.600 -0.055 0.000 1.022 327 S CA 1.367 59.541 58.200 -0.044 0.000 0.983 327 S CB -0.193 62.998 63.200 -0.014 0.000 0.803 327 S HN 0.466 nan 8.310 nan 0.000 0.480 328 E N 0.895 121.029 120.200 -0.109 0.000 2.077 328 E HA -0.155 4.194 4.350 -0.002 0.000 0.193 328 E C 1.717 178.306 176.600 -0.019 0.000 0.989 328 E CA 0.890 57.254 56.400 -0.061 0.000 0.800 328 E CB -0.055 29.604 29.700 -0.068 0.000 0.746 328 E HN 0.216 nan 8.360 nan 0.000 0.452 329 L N 0.586 121.742 121.223 -0.111 0.000 2.046 329 L HA -0.178 4.160 4.340 -0.002 0.000 0.208 329 L C 2.427 179.272 176.870 -0.042 0.000 1.077 329 L CA 1.482 56.249 54.840 -0.121 0.000 0.747 329 L CB -1.083 40.856 42.059 -0.201 0.000 0.896 329 L HN 0.374 nan 8.230 nan 0.000 0.432 330 M N -0.703 118.887 119.600 -0.018 0.000 2.117 330 M HA -0.168 4.311 4.480 -0.002 0.000 0.262 330 M C 2.234 178.531 176.300 -0.004 0.000 1.065 330 M CA 1.399 56.702 55.300 0.006 0.000 1.114 330 M CB -1.096 31.511 32.600 0.011 0.000 1.361 330 M HN 0.244 nan 8.290 nan 0.000 0.408 331 R N -0.271 120.225 120.500 -0.007 0.000 2.241 331 R HA -0.083 4.256 4.340 -0.002 0.000 0.224 331 R C 1.560 177.869 176.300 0.016 0.000 1.101 331 R CA 0.627 56.731 56.100 0.006 0.000 0.995 331 R CB -0.218 30.097 30.300 0.026 0.000 0.870 331 R HN 0.223 nan 8.270 nan 0.000 0.463 332 L N -0.720 120.514 121.223 0.019 0.000 2.567 332 L HA 0.188 4.527 4.340 -0.002 0.000 0.225 332 L C 1.130 178.007 176.870 0.012 0.000 1.119 332 L CA 1.080 55.934 54.840 0.025 0.000 0.871 332 L CB -0.055 42.031 42.059 0.046 0.000 1.036 332 L HN 0.453 nan 8.230 nan 0.000 0.459 333 G N -1.016 107.789 108.800 0.008 0.000 2.141 333 G HA2 -0.217 3.741 3.960 -0.002 0.000 0.164 333 G HA3 -0.217 3.741 3.960 -0.002 0.000 0.164 333 G C 1.048 175.947 174.900 -0.001 0.000 1.009 333 G CA 0.292 45.398 45.100 0.009 0.000 0.677 333 G HN 0.268 nan 8.290 nan 0.000 0.508 334 L N -0.103 121.113 121.223 -0.012 0.000 2.131 334 L HA -0.062 4.276 4.340 -0.002 0.000 0.210 334 L C 2.447 179.293 176.870 -0.040 0.000 1.092 334 L CA 2.085 56.890 54.840 -0.059 0.000 0.759 334 L CB -0.312 41.691 42.059 -0.093 0.000 0.903 334 L HN 0.595 nan 8.230 nan 0.000 0.435 335 H N 0.104 119.139 119.070 -0.059 0.000 2.321 335 H HA -0.214 4.341 4.556 -0.002 0.000 0.300 335 H C 2.044 177.344 175.328 -0.047 0.000 1.087 335 H CA 2.217 58.239 56.048 -0.043 0.000 1.319 335 H CB 0.305 30.055 29.762 -0.020 0.000 1.379 335 H HN 0.454 nan 8.280 nan 0.000 0.501 336 Q N -0.013 119.813 119.800 0.044 0.000 2.123 336 Q HA -0.052 4.287 4.340 -0.002 0.000 0.199 336 Q C 2.694 178.649 176.000 -0.075 0.000 0.966 336 Q CA 1.110 56.908 55.803 -0.008 0.000 0.845 336 Q CB -0.152 28.606 28.738 0.034 0.000 0.907 336 Q HN 0.204 nan 8.270 nan 0.000 0.439 337 V N 0.823 120.690 119.914 -0.078 0.000 2.287 337 V HA -0.275 3.844 4.120 -0.002 0.000 0.248 337 V C 2.105 178.114 176.094 -0.142 0.000 1.053 337 V CA 1.684 63.925 62.300 -0.098 0.000 1.027 337 V CB -0.571 31.192 31.823 -0.100 0.000 0.646 337 V HN 0.357 nan 8.190 nan 0.000 0.447 338 L N -0.696 120.409 121.223 -0.198 0.000 2.042 338 L HA -0.264 4.075 4.340 -0.002 0.000 0.210 338 L C 2.741 179.491 176.870 -0.201 0.000 1.076 338 L CA 1.703 56.404 54.840 -0.233 0.000 0.749 338 L CB -0.669 41.217 42.059 -0.288 0.000 0.893 338 L HN 0.393 nan 8.230 nan 0.000 0.432 339 Q N -0.140 119.522 119.800 -0.230 0.000 2.112 339 Q HA -0.260 4.079 4.340 -0.002 0.000 0.206 339 Q C 2.112 178.048 176.000 -0.106 0.000 0.987 339 Q CA 1.889 57.590 55.803 -0.170 0.000 0.858 339 Q CB -0.121 28.524 28.738 -0.155 0.000 0.905 339 Q HN 0.617 nan 8.270 nan 0.000 0.420 340 E N 0.439 120.582 120.200 -0.094 0.000 2.047 340 E HA -0.151 4.198 4.350 -0.002 0.000 0.191 340 E C 2.159 178.718 176.600 -0.069 0.000 0.987 340 E CA 0.794 57.153 56.400 -0.068 0.000 0.799 340 E CB -0.140 29.525 29.700 -0.059 0.000 0.752 340 E HN 0.308 nan 8.360 nan 0.000 0.449 341 L N 0.793 121.964 121.223 -0.087 0.000 2.127 341 L HA -0.176 4.163 4.340 -0.002 0.000 0.211 341 L C 2.411 179.239 176.870 -0.071 0.000 1.089 341 L CA 1.106 55.896 54.840 -0.083 0.000 0.757 341 L CB -0.466 41.527 42.059 -0.110 0.000 0.899 341 L HN 0.074 nan 8.230 nan 0.000 0.434 342 R N 0.121 120.576 120.500 -0.076 0.000 2.285 342 R HA -0.094 4.245 4.340 -0.002 0.000 0.213 342 R C 1.356 177.630 176.300 -0.044 0.000 1.068 342 R CA 0.631 56.696 56.100 -0.058 0.000 1.004 342 R CB -0.119 30.143 30.300 -0.063 0.000 0.873 342 R HN 0.473 nan 8.270 nan 0.000 0.467 343 E N 0.602 120.776 120.200 -0.044 0.000 2.479 343 E HA 0.086 4.434 4.350 -0.002 0.000 0.193 343 E C 0.378 176.961 176.600 -0.028 0.000 1.049 343 E CA 0.176 56.556 56.400 -0.033 0.000 0.870 343 E CB 0.343 30.024 29.700 -0.032 0.000 0.944 343 E HN 0.334 nan 8.360 nan 0.000 0.492 344 I N 2.354 122.905 120.570 -0.031 0.000 2.396 344 I HA 0.026 4.194 4.170 -0.002 0.000 0.289 344 I C 0.501 176.606 176.117 -0.020 0.000 1.056 344 I CA -0.077 61.208 61.300 -0.026 0.000 1.365 344 I CB 0.519 38.501 38.000 -0.029 0.000 1.407 344 I HN -0.249 nan 8.210 nan 0.000 0.509 345 E N 6.619 126.810 120.200 -0.016 0.000 1.842 345 E HA 0.066 4.415 4.350 -0.002 0.000 0.278 345 E C -0.381 176.213 176.600 -0.011 0.000 1.171 345 E CA -0.020 56.372 56.400 -0.013 0.000 1.127 345 E CB -0.135 29.558 29.700 -0.011 0.000 1.100 345 E HN 0.420 nan 8.360 nan 0.000 0.456 346 N N 1.817 120.511 118.700 -0.011 0.000 2.406 346 N HA 0.014 4.753 4.740 -0.002 0.000 0.283 346 N C 0.270 175.776 175.510 -0.007 0.000 1.074 346 N CA -0.268 52.777 53.050 -0.009 0.000 0.916 346 N CB 1.459 39.940 38.487 -0.011 0.000 1.639 346 N HN 0.021 nan 8.380 nan 0.000 0.485 347 E N 1.699 121.897 120.200 -0.004 0.000 2.107 347 E HA -0.095 4.254 4.350 -0.002 0.000 0.191 347 E C 0.385 176.985 176.600 0.001 0.000 0.982 347 E CA 1.288 57.687 56.400 -0.001 0.000 0.809 347 E CB 0.189 29.889 29.700 0.000 0.000 0.756 347 E HN 0.610 nan 8.360 nan 0.000 0.459 348 D N 0.288 120.689 120.400 0.000 0.000 2.178 348 D HA -0.119 4.520 4.640 -0.002 0.000 0.202 348 D C 1.910 178.210 176.300 -0.000 0.000 0.974 348 D CA 0.720 54.721 54.000 0.003 0.000 0.841 348 D CB -0.171 40.630 40.800 0.003 0.000 0.953 348 D HN 0.101 nan 8.370 nan 0.000 0.478 349 M N 0.878 120.473 119.600 -0.007 0.000 2.132 349 M HA -0.071 4.408 4.480 -0.002 0.000 0.263 349 M C 1.664 177.957 176.300 -0.012 0.000 1.065 349 M CA 1.568 56.859 55.300 -0.016 0.000 1.122 349 M CB 0.002 32.588 32.600 -0.024 0.000 1.365 349 M HN -0.249 nan 8.290 nan 0.000 0.411 350 K N -0.927 119.468 120.400 -0.007 0.000 2.097 350 K HA -0.098 4.220 4.320 -0.002 0.000 0.206 350 K C 1.785 178.390 176.600 0.010 0.000 1.049 350 K CA 1.512 57.798 56.287 -0.002 0.000 0.933 350 K CB -0.317 32.182 32.500 -0.002 0.000 0.717 350 K HN 0.247 nan 8.250 nan 0.000 0.442 351 V N 1.298 121.219 119.914 0.012 0.000 2.307 351 V HA -0.229 3.890 4.120 -0.002 0.000 0.245 351 V C 2.302 178.415 176.094 0.032 0.000 1.045 351 V CA 1.557 63.869 62.300 0.020 0.000 1.024 351 V CB -0.349 31.484 31.823 0.017 0.000 0.651 351 V HN 0.324 nan 8.190 nan 0.000 0.449 352 Q N -0.382 119.434 119.800 0.026 0.000 2.119 352 Q HA -0.070 4.269 4.340 -0.002 0.000 0.201 352 Q C 2.269 178.308 176.000 0.065 0.000 0.972 352 Q CA 1.416 57.243 55.803 0.040 0.000 0.847 352 Q CB -0.465 28.283 28.738 0.017 0.000 0.903 352 Q HN 0.544 nan 8.270 nan 0.000 0.433 353 L N -0.284 120.961 121.223 0.036 0.000 2.012 353 L HA -0.231 4.108 4.340 -0.002 0.000 0.210 353 L C 2.757 179.695 176.870 0.114 0.000 1.073 353 L CA 1.175 56.048 54.840 0.056 0.000 0.748 353 L CB -0.628 41.433 42.059 0.003 0.000 0.891 353 L HN 0.314 nan 8.230 nan 0.000 0.431 354 C N -0.589 118.754 119.300 0.072 0.000 2.413 354 C HA -0.144 4.315 4.460 -0.002 0.000 0.276 354 C C 2.782 177.818 174.990 0.077 0.000 1.248 354 C CA 0.960 60.017 59.018 0.064 0.000 1.742 354 C CB -0.467 27.297 27.740 0.039 0.000 2.017 354 C HN 0.374 nan 8.230 nan 0.000 0.481 355 V N 0.015 119.981 119.914 0.087 0.000 2.427 355 V HA -0.130 3.989 4.120 -0.002 0.000 0.248 355 V C 2.067 178.219 176.094 0.097 0.000 1.051 355 V CA 2.253 64.600 62.300 0.078 0.000 1.048 355 V CB -0.974 30.893 31.823 0.074 0.000 0.666 355 V HN 0.628 nan 8.190 nan 0.000 0.456 356 F N 1.548 121.497 119.950 -0.002 0.000 2.134 356 F HA -0.184 4.341 4.527 -0.002 0.000 0.299 356 F C 2.173 177.972 175.800 -0.002 0.000 1.097 356 F CA 2.003 59.999 58.000 -0.007 0.000 1.264 356 F CB -0.218 38.767 39.000 -0.024 0.000 1.001 356 F HN 0.220 nan 8.300 nan 0.000 0.479 357 D N 0.346 120.820 120.400 0.124 0.000 2.097 357 D HA -0.173 4.465 4.640 -0.002 0.000 0.197 357 D C 2.125 178.407 176.300 -0.029 0.000 0.984 357 D CA 1.582 55.600 54.000 0.030 0.000 0.826 357 D CB -0.597 40.250 40.800 0.078 0.000 0.973 357 D HN 0.436 nan 8.370 nan 0.000 0.460 358 E N 0.160 120.361 120.200 0.002 0.000 2.086 358 E HA -0.271 4.078 4.350 -0.002 0.000 0.200 358 E C 2.029 178.624 176.600 -0.008 0.000 1.012 358 E CA 1.347 57.754 56.400 0.012 0.000 0.812 358 E CB -0.015 29.697 29.700 0.020 0.000 0.743 358 E HN 0.096 nan 8.360 nan 0.000 0.453 359 Q N 0.079 119.838 119.800 -0.067 0.000 2.083 359 Q HA -0.068 4.270 4.340 -0.002 0.000 0.198 359 Q C 2.080 178.012 176.000 -0.115 0.000 0.969 359 Q CA 1.795 57.547 55.803 -0.085 0.000 0.838 359 Q CB -0.637 28.029 28.738 -0.121 0.000 0.900 359 Q HN 0.273 nan 8.270 nan 0.000 0.436 360 G N 0.381 109.046 108.800 -0.226 0.000 2.476 360 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.218 360 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.218 360 G C 1.058 175.934 174.900 -0.039 0.000 1.164 360 G CA 1.159 46.153 45.100 -0.177 0.000 0.768 360 G HN 0.392 nan 8.290 nan 0.000 0.560 361 D N 0.445 120.846 120.400 0.001 0.000 2.097 361 D HA -0.047 4.592 4.640 -0.002 0.000 0.195 361 D C 2.426 178.893 176.300 0.279 0.000 0.989 361 D CA 0.988 55.058 54.000 0.117 0.000 0.827 361 D CB -0.330 40.568 40.800 0.164 0.000 0.966 361 D HN 0.453 nan 8.370 nan 0.000 0.456 362 E N 0.226 120.547 120.200 0.202 0.000 2.085 362 E HA -0.164 4.185 4.350 -0.002 0.000 0.194 362 E C 1.477 178.177 176.600 0.168 0.000 0.994 362 E CA 1.066 57.592 56.400 0.210 0.000 0.801 362 E CB 0.098 29.864 29.700 0.110 0.000 0.743 362 E HN 0.224 nan 8.360 nan 0.000 0.453 363 D N -0.141 120.313 120.400 0.091 0.000 2.144 363 D HA -0.146 4.493 4.640 -0.002 0.000 0.200 363 D C 1.568 177.887 176.300 0.031 0.000 0.978 363 D CA 0.584 54.615 54.000 0.051 0.000 0.833 363 D CB -0.295 40.516 40.800 0.018 0.000 0.961 363 D HN 0.118 nan 8.370 nan 0.000 0.470 364 F N 0.470 120.337 119.950 -0.139 0.000 2.126 364 F HA -0.213 4.313 4.527 -0.002 0.000 0.299 364 F C 1.857 177.451 175.800 -0.342 0.000 1.096 364 F CA 1.334 59.157 58.000 -0.294 0.000 1.255 364 F CB -0.253 38.462 39.000 -0.476 0.000 0.997 364 F HN -0.162 nan 8.300 nan 0.000 0.479 365 F N 0.756 120.746 119.950 0.066 0.000 2.259 365 F HA -0.099 4.427 4.527 -0.002 0.000 0.298 365 F C 2.223 177.977 175.800 -0.078 0.000 1.088 365 F CA 1.242 59.228 58.000 -0.022 0.000 1.358 365 F CB -0.972 38.077 39.000 0.082 0.000 1.040 365 F HN -0.056 nan 8.300 nan 0.000 0.505 366 D N -0.061 120.396 120.400 0.095 0.000 2.144 366 D HA -0.133 4.505 4.640 -0.002 0.000 0.199 366 D C 2.393 178.671 176.300 -0.038 0.000 0.984 366 D CA 0.814 54.834 54.000 0.034 0.000 0.834 366 D CB -0.325 40.497 40.800 0.038 0.000 0.955 366 D HN 0.070 nan 8.370 nan 0.000 0.465 367 L N 0.808 121.965 121.223 -0.111 0.000 2.109 367 L HA -0.071 4.268 4.340 -0.002 0.000 0.207 367 L C 2.121 178.864 176.870 -0.212 0.000 1.086 367 L CA 1.385 56.132 54.840 -0.155 0.000 0.760 367 L CB -0.724 41.219 42.059 -0.193 0.000 0.910 367 L HN -0.000 nan 8.230 nan 0.000 0.437 368 K N -0.663 119.540 120.400 -0.329 0.000 2.097 368 K HA -0.115 4.204 4.320 -0.002 0.000 0.205 368 K C 1.961 178.498 176.600 -0.104 0.000 1.050 368 K CA 1.373 57.486 56.287 -0.289 0.000 0.938 368 K CB -0.287 31.974 32.500 -0.397 0.000 0.718 368 K HN 0.305 nan 8.250 nan 0.000 0.442 369 G N 0.967 109.739 108.800 -0.046 0.000 2.418 369 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.217 369 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.217 369 G C 1.374 176.258 174.900 -0.027 0.000 1.158 369 G CA 0.379 45.472 45.100 -0.013 0.000 0.771 369 G HN 0.235 nan 8.290 nan 0.000 0.545 370 R N -0.247 120.229 120.500 -0.040 0.000 2.120 370 R HA 0.062 4.401 4.340 -0.002 0.000 0.234 370 R C 2.349 178.625 176.300 -0.040 0.000 1.123 370 R CA 0.594 56.672 56.100 -0.036 0.000 0.975 370 R CB -0.568 29.709 30.300 -0.038 0.000 0.866 370 R HN 0.340 nan 8.270 nan 0.000 0.446 371 L N 1.289 122.478 121.223 -0.056 0.000 2.072 371 L HA -0.141 4.198 4.340 -0.002 0.000 0.205 371 L C 1.180 178.030 176.870 -0.035 0.000 1.079 371 L CA 1.783 56.593 54.840 -0.050 0.000 0.752 371 L CB -0.472 41.544 42.059 -0.070 0.000 0.906 371 L HN 0.111 nan 8.230 nan 0.000 0.436 372 D N 0.420 120.802 120.400 -0.030 0.000 2.104 372 D HA -0.210 4.429 4.640 -0.002 0.000 0.194 372 D C 1.717 178.007 176.300 -0.017 0.000 0.994 372 D CA 1.407 55.396 54.000 -0.018 0.000 0.830 372 D CB -0.237 40.558 40.800 -0.009 0.000 0.959 372 D HN 0.388 nan 8.370 nan 0.000 0.452 373 D N 0.636 121.026 120.400 -0.018 0.000 2.116 373 D HA -0.146 4.493 4.640 -0.002 0.000 0.193 373 D C 2.368 178.656 176.300 -0.019 0.000 0.998 373 D CA 0.556 54.546 54.000 -0.016 0.000 0.836 373 D CB -0.400 40.391 40.800 -0.015 0.000 0.951 373 D HN 0.280 nan 8.370 nan 0.000 0.449 374 I N 0.645 121.201 120.570 -0.023 0.000 2.179 374 I HA -0.252 3.917 4.170 -0.002 0.000 0.242 374 I C 2.618 178.718 176.117 -0.028 0.000 1.088 374 I CA 1.092 62.377 61.300 -0.025 0.000 1.357 374 I CB -0.082 37.903 38.000 -0.026 0.000 1.051 374 I HN -0.107 nan 8.210 nan 0.000 0.409 375 R N -0.105 120.379 120.500 -0.027 0.000 2.127 375 R HA -0.154 4.185 4.340 -0.002 0.000 0.238 375 R C 2.276 178.556 176.300 -0.033 0.000 1.134 375 R CA 1.450 57.532 56.100 -0.031 0.000 0.975 375 R CB -0.200 30.086 30.300 -0.023 0.000 0.865 375 R HN 0.380 nan 8.270 nan 0.000 0.447 376 M N -0.394 119.191 119.600 -0.025 0.000 2.193 376 M HA -0.096 4.382 4.480 -0.002 0.000 0.265 376 M C 1.731 178.017 176.300 -0.023 0.000 1.071 376 M CA 1.616 56.903 55.300 -0.022 0.000 1.140 376 M CB 0.044 32.635 32.600 -0.015 0.000 1.369 376 M HN 0.087 nan 8.290 nan 0.000 0.423 377 E N 0.147 120.334 120.200 -0.022 0.000 2.076 377 E HA -0.017 4.332 4.350 -0.002 0.000 0.190 377 E C 0.363 176.948 176.600 -0.026 0.000 0.979 377 E CA 0.675 57.063 56.400 -0.020 0.000 0.807 377 E CB 0.052 29.742 29.700 -0.016 0.000 0.761 377 E HN 0.321 nan 8.360 nan 0.000 0.454 378 M N 2.545 122.125 119.600 -0.033 0.000 2.852 378 M HA 0.115 4.594 4.480 -0.002 0.000 0.321 378 M C -0.742 175.514 176.300 -0.074 0.000 1.337 378 M CA 0.110 55.386 55.300 -0.040 0.000 1.406 378 M CB 0.146 32.726 32.600 -0.033 0.000 1.152 378 M HN 0.073 nan 8.290 nan 0.000 0.508 379 D N -1.173 119.179 120.400 -0.080 0.000 2.503 379 D HA 0.106 4.745 4.640 -0.002 0.000 0.218 379 D C -0.262 175.949 176.300 -0.148 0.000 1.183 379 D CA -0.257 53.665 54.000 -0.131 0.000 0.827 379 D CB 0.292 41.039 40.800 -0.089 0.000 1.034 379 D HN 0.315 nan 8.370 nan 0.000 0.510 380 D N -0.489 119.860 120.400 -0.084 0.000 2.329 380 D HA 0.206 4.844 4.640 -0.002 0.000 0.232 380 D C 0.406 176.719 176.300 0.022 0.000 1.088 380 D CA -0.612 53.378 54.000 -0.017 0.000 0.835 380 D CB 0.495 41.315 40.800 0.033 0.000 1.078 380 D HN -0.212 nan 8.370 nan 0.000 0.495 381 F N 2.453 122.433 119.950 0.050 0.000 2.087 381 F HA -0.057 4.469 4.527 -0.002 0.000 0.299 381 F C 2.484 178.349 175.800 0.109 0.000 1.100 381 F CA 1.926 59.963 58.000 0.063 0.000 1.226 381 F CB -0.533 38.480 39.000 0.021 0.000 0.983 381 F HN 0.601 nan 8.300 nan 0.000 0.479 382 G N -1.317 107.660 108.800 0.296 0.000 2.408 382 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.217 382 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.217 382 G C 1.512 176.564 174.900 0.253 0.000 1.150 382 G CA 0.805 46.064 45.100 0.265 0.000 0.776 382 G HN 0.449 nan 8.290 nan 0.000 0.542 383 E N 0.078 120.380 120.200 0.170 0.000 2.072 383 E HA -0.063 4.286 4.350 -0.002 0.000 0.190 383 E C 2.493 179.158 176.600 0.109 0.000 0.982 383 E CA 0.824 57.292 56.400 0.113 0.000 0.803 383 E CB -0.077 29.663 29.700 0.067 0.000 0.755 383 E HN 0.203 nan 8.360 nan 0.000 0.453 384 V N 0.943 120.933 119.914 0.127 0.000 2.343 384 V HA -0.219 3.900 4.120 -0.002 0.000 0.247 384 V C 2.151 178.351 176.094 0.177 0.000 1.051 384 V CA 1.899 64.266 62.300 0.111 0.000 1.036 384 V CB -0.718 31.158 31.823 0.088 0.000 0.654 384 V HN 0.363 nan 8.190 nan 0.000 0.451 385 F N 1.024 121.046 119.950 0.120 0.000 2.102 385 F HA -0.210 4.316 4.527 -0.002 0.000 0.298 385 F C 2.513 178.381 175.800 0.114 0.000 1.105 385 F CA 2.217 60.317 58.000 0.166 0.000 1.239 385 F CB -0.472 38.655 39.000 0.212 0.000 0.991 385 F HN 0.115 nan 8.300 nan 0.000 0.474 386 Q N 0.932 120.750 119.800 0.030 0.000 2.061 386 Q HA -0.190 4.149 4.340 -0.002 0.000 0.204 386 Q C 2.144 178.076 176.000 -0.113 0.000 0.984 386 Q CA 2.415 58.166 55.803 -0.088 0.000 0.846 386 Q CB -0.721 28.031 28.738 0.022 0.000 0.902 386 Q HN 0.629 nan 8.270 nan 0.000 0.421 387 I N -0.392 120.142 120.570 -0.060 0.000 2.286 387 I HA -0.274 3.894 4.170 -0.002 0.000 0.248 387 I C 2.036 178.071 176.117 -0.137 0.000 1.115 387 I CA 0.926 62.181 61.300 -0.076 0.000 1.392 387 I CB -0.271 37.703 38.000 -0.043 0.000 1.065 387 I HN 0.206 nan 8.210 nan 0.000 0.418 388 I N 0.328 120.781 120.570 -0.194 0.000 2.179 388 I HA -0.297 3.872 4.170 -0.002 0.000 0.242 388 I C 2.396 178.294 176.117 -0.365 0.000 1.088 388 I CA 1.472 62.565 61.300 -0.345 0.000 1.357 388 I CB -0.287 37.382 38.000 -0.551 0.000 1.051 388 I HN 0.173 nan 8.210 nan 0.000 0.409 389 L N 0.370 121.393 121.223 -0.334 0.000 2.083 389 L HA -0.214 4.125 4.340 -0.002 0.000 0.209 389 L C 2.299 179.082 176.870 -0.146 0.000 1.083 389 L CA 1.099 55.803 54.840 -0.228 0.000 0.752 389 L CB -0.810 41.072 42.059 -0.294 0.000 0.899 389 L HN 0.329 nan 8.230 nan 0.000 0.433 390 N N -0.388 118.231 118.700 -0.136 0.000 2.084 390 N HA -0.151 4.588 4.740 -0.002 0.000 0.190 390 N C 1.864 177.323 175.510 -0.084 0.000 1.030 390 N CA 1.930 54.926 53.050 -0.090 0.000 0.849 390 N CB -0.680 37.763 38.487 -0.073 0.000 1.012 390 N HN 0.242 nan 8.380 nan 0.000 0.423 391 T N 0.410 114.901 114.554 -0.106 0.000 2.746 391 T HA -0.040 4.309 4.350 -0.002 0.000 0.267 391 T C 1.919 176.568 174.700 -0.086 0.000 1.039 391 T CA 0.789 62.832 62.100 -0.096 0.000 1.142 391 T CB -0.164 68.632 68.868 -0.120 0.000 0.866 391 T HN 0.002 nan 8.240 nan 0.000 0.444 392 V N 0.372 120.224 119.914 -0.104 0.000 3.590 392 V HA 0.191 4.309 4.120 -0.002 0.000 0.265 392 V C 0.791 176.866 176.094 -0.031 0.000 1.239 392 V CA -0.001 62.256 62.300 -0.071 0.000 1.117 392 V CB 0.054 31.811 31.823 -0.110 0.000 0.818 392 V HN 0.220 nan 8.190 nan 0.000 0.451 393 K N 1.689 122.065 120.400 -0.040 0.000 2.504 393 K HA -0.132 4.186 4.320 -0.002 0.000 0.278 393 K C 0.503 177.093 176.600 -0.017 0.000 1.025 393 K CA 0.800 57.072 56.287 -0.025 0.000 1.093 393 K CB -0.604 31.877 32.500 -0.033 0.000 0.873 393 K HN 0.364 nan 8.250 nan 0.000 0.483 394 D N 1.666 122.061 120.400 -0.010 0.000 2.792 394 D HA -0.207 4.431 4.640 -0.002 0.000 0.231 394 D C -0.692 175.603 176.300 -0.009 0.000 1.160 394 D CA 1.485 55.479 54.000 -0.009 0.000 0.697 394 D CB -1.333 39.460 40.800 -0.011 0.000 1.070 394 D HN 0.584 nan 8.370 nan 0.000 0.426 395 S N -1.614 114.082 115.700 -0.006 0.000 2.677 395 S HA 0.481 4.950 4.470 -0.002 0.000 0.304 395 S C 0.926 175.529 174.600 0.004 0.000 1.108 395 S CA -0.974 57.224 58.200 -0.004 0.000 0.944 395 S CB 2.694 65.889 63.200 -0.007 0.000 1.127 395 S HN -0.024 nan 8.310 nan 0.000 0.511 396 K N 0.306 120.713 120.400 0.011 0.000 2.442 396 K HA -0.011 4.308 4.320 -0.002 0.000 0.198 396 K C 1.941 178.595 176.600 0.090 0.000 1.044 396 K CA 0.993 57.296 56.287 0.025 0.000 0.948 396 K CB -0.503 32.020 32.500 0.039 0.000 0.762 396 K HN 0.688 nan 8.250 nan 0.000 0.472 397 A N 1.433 124.311 122.820 0.097 0.000 2.014 397 A HA -0.163 4.156 4.320 -0.002 0.000 0.218 397 A C 2.002 179.673 177.584 0.145 0.000 1.163 397 A CA 1.009 53.140 52.037 0.157 0.000 0.652 397 A CB -0.211 18.826 19.000 0.062 0.000 0.808 397 A HN 0.319 nan 8.150 nan 0.000 0.449 398 E N -0.054 120.192 120.200 0.077 0.000 2.070 398 E HA -0.182 4.167 4.350 -0.002 0.000 0.197 398 E C -0.715 175.930 176.600 0.075 0.000 1.004 398 E CA 1.667 58.124 56.400 0.096 0.000 0.805 398 E CB -0.615 29.114 29.700 0.048 0.000 0.744 398 E HN 0.444 nan 8.360 nan 0.000 0.451 399 P HA -0.149 nan 4.420 nan 0.000 0.218 399 P C 0.806 178.034 177.300 -0.120 0.000 1.149 399 P CA 1.205 64.232 63.100 -0.122 0.000 0.817 399 P CB -0.074 31.482 31.700 -0.239 0.000 0.785 400 H N -2.145 116.971 119.070 0.077 0.000 2.389 400 H HA -0.060 4.494 4.556 -0.002 0.000 0.299 400 H C 1.885 177.311 175.328 0.163 0.000 1.081 400 H CA 0.944 57.044 56.048 0.088 0.000 1.345 400 H CB -0.990 28.806 29.762 0.056 0.000 1.393 400 H HN 0.126 nan 8.280 nan 0.000 0.520 401 F N 1.725 121.753 119.950 0.131 0.000 2.102 401 F HA -0.166 4.360 4.527 -0.002 0.000 0.298 401 F C 2.366 178.235 175.800 0.114 0.000 1.105 401 F CA 0.682 58.748 58.000 0.110 0.000 1.239 401 F CB -0.684 38.364 39.000 0.079 0.000 0.991 401 F HN 0.032 nan 8.300 nan 0.000 0.474 402 L N -0.210 120.984 121.223 -0.049 0.000 2.012 402 L HA -0.183 4.156 4.340 -0.002 0.000 0.210 402 L C 2.681 179.509 176.870 -0.070 0.000 1.073 402 L CA 2.322 57.080 54.840 -0.137 0.000 0.748 402 L CB -1.492 40.538 42.059 -0.048 0.000 0.891 402 L HN 0.260 nan 8.230 nan 0.000 0.431 403 S N -0.728 114.993 115.700 0.035 0.000 2.370 403 S HA -0.213 4.256 4.470 -0.002 0.000 0.226 403 S C 2.059 176.798 174.600 0.232 0.000 1.033 403 S CA 1.755 60.047 58.200 0.154 0.000 1.011 403 S CB -0.505 62.807 63.200 0.187 0.000 0.852 403 S HN 0.484 nan 8.310 nan 0.000 0.457 404 I N 1.303 121.951 120.570 0.129 0.000 2.118 404 I HA -0.246 3.923 4.170 -0.002 0.000 0.241 404 I C 2.271 178.418 176.117 0.051 0.000 1.070 404 I CA 1.415 62.781 61.300 0.110 0.000 1.327 404 I CB -0.426 37.670 38.000 0.159 0.000 1.034 404 I HN 0.323 nan 8.210 nan 0.000 0.405 405 L N -0.238 120.932 121.223 -0.089 0.000 2.017 405 L HA -0.261 4.078 4.340 -0.002 0.000 0.208 405 L C 2.674 179.501 176.870 -0.072 0.000 1.073 405 L CA 1.530 56.299 54.840 -0.118 0.000 0.745 405 L CB -0.803 41.099 42.059 -0.262 0.000 0.894 405 L HN 0.307 nan 8.230 nan 0.000 0.432 406 Q N -0.668 119.083 119.800 -0.082 0.000 2.112 406 Q HA -0.255 4.084 4.340 -0.002 0.000 0.206 406 Q C 2.131 178.012 176.000 -0.199 0.000 0.987 406 Q CA 1.968 57.688 55.803 -0.137 0.000 0.858 406 Q CB -0.207 28.429 28.738 -0.170 0.000 0.905 406 Q HN 0.598 nan 8.270 nan 0.000 0.420 407 H N -0.652 118.386 119.070 -0.053 0.000 2.428 407 H HA -0.073 4.482 4.556 -0.002 0.000 0.296 407 H C 1.668 176.948 175.328 -0.080 0.000 1.062 407 H CA 0.701 56.715 56.048 -0.058 0.000 1.350 407 H CB 0.111 29.846 29.762 -0.045 0.000 1.403 407 H HN 0.069 nan 8.280 nan 0.000 0.533 408 L N -0.025 121.212 121.223 0.022 0.000 2.043 408 L HA -0.174 4.165 4.340 -0.002 0.000 0.212 408 L C 1.948 178.815 176.870 -0.005 0.000 1.075 408 L CA 1.178 56.001 54.840 -0.028 0.000 0.752 408 L CB -0.937 41.139 42.059 0.028 0.000 0.891 408 L HN 0.292 nan 8.230 nan 0.000 0.432 409 L N -1.232 119.977 121.223 -0.022 0.000 2.349 409 L HA -0.168 4.171 4.340 -0.002 0.000 0.220 409 L C 1.982 178.822 176.870 -0.049 0.000 1.130 409 L CA 1.446 56.266 54.840 -0.033 0.000 0.791 409 L CB -0.422 41.597 42.059 -0.067 0.000 0.918 409 L HN 0.229 nan 8.230 nan 0.000 0.444 410 L N -2.048 119.133 121.223 -0.069 0.000 2.640 410 L HA 0.072 4.411 4.340 -0.002 0.000 0.230 410 L C 2.145 178.943 176.870 -0.120 0.000 1.123 410 L CA 0.108 54.898 54.840 -0.085 0.000 0.900 410 L CB -0.197 41.809 42.059 -0.090 0.000 1.146 410 L HN 0.149 nan 8.230 nan 0.000 0.484 411 V N -1.365 118.463 119.914 -0.143 0.000 2.380 411 V HA -0.119 4.000 4.120 -0.002 0.000 0.251 411 V C 0.904 176.687 176.094 -0.518 0.000 1.063 411 V CA 1.067 63.177 62.300 -0.317 0.000 1.055 411 V CB -0.439 31.202 31.823 -0.304 0.000 0.657 411 V HN 0.626 nan 8.190 nan 0.000 0.455 412 R N 0.507 120.848 120.500 -0.265 0.000 5.559 412 R HA -0.064 4.275 4.340 -0.002 0.000 0.270 412 R C -0.994 175.294 176.300 -0.020 0.000 0.780 412 R CA 0.566 56.571 56.100 -0.160 0.000 1.422 412 R CB -1.405 28.771 30.300 -0.206 0.000 1.423 412 R HN 0.597 nan 8.270 nan 0.000 0.676 413 N N 2.285 120.986 118.700 0.001 0.000 3.178 413 N HA 0.060 4.798 4.740 -0.002 0.000 0.300 413 N C -1.224 174.322 175.510 0.061 0.000 1.242 413 N CA 0.148 53.217 53.050 0.033 0.000 1.192 413 N CB 0.295 38.791 38.487 0.014 0.000 1.463 413 N HN 0.461 nan 8.380 nan 0.000 0.539 414 D N -0.190 120.265 120.400 0.091 0.000 2.936 414 D HA 0.068 4.707 4.640 -0.002 0.000 0.238 414 D C 0.490 176.880 176.300 0.150 0.000 1.248 414 D CA -0.721 53.351 54.000 0.120 0.000 0.903 414 D CB 0.604 41.472 40.800 0.113 0.000 1.544 414 D HN 0.150 nan 8.370 nan 0.000 0.543 415 Y N 4.115 124.444 120.300 0.047 0.000 2.128 415 Y HA -0.198 4.351 4.550 -0.001 0.000 0.284 415 Y C 1.817 177.748 175.900 0.052 0.000 1.154 415 Y CA 2.510 60.634 58.100 0.041 0.000 1.149 415 Y CB 0.138 38.613 38.460 0.025 0.000 0.976 415 Y HN 0.655 nan 8.280 nan 0.000 0.505 416 E N -0.360 119.792 120.200 -0.079 0.000 2.230 416 E HA -0.013 4.336 4.350 -0.002 0.000 0.192 416 E C 2.009 178.572 176.600 -0.062 0.000 0.987 416 E CA 0.800 57.095 56.400 -0.175 0.000 0.841 416 E CB -0.291 29.390 29.700 -0.033 0.000 0.783 416 E HN 0.458 nan 8.360 nan 0.000 0.481 417 A N 1.872 124.721 122.820 0.047 0.000 1.975 417 A HA 0.005 4.324 4.320 -0.002 0.000 0.215 417 A C 2.279 180.010 177.584 0.245 0.000 1.170 417 A CA 0.786 52.907 52.037 0.139 0.000 0.656 417 A CB -0.408 18.736 19.000 0.240 0.000 0.821 417 A HN 0.177 nan 8.150 nan 0.000 0.449 418 R N 0.147 120.769 120.500 0.202 0.000 2.073 418 R HA -0.106 4.233 4.340 -0.002 0.000 0.234 418 R C -0.959 175.524 176.300 0.304 0.000 1.134 418 R CA 1.857 58.122 56.100 0.275 0.000 0.952 418 R CB -1.187 29.221 30.300 0.180 0.000 0.850 418 R HN 0.328 nan 8.270 nan 0.000 0.433 419 P HA -0.158 nan 4.420 nan 0.000 0.216 419 P C 0.977 178.355 177.300 0.130 0.000 1.150 419 P CA 1.242 64.398 63.100 0.093 0.000 0.837 419 P CB -0.065 31.617 31.700 -0.030 0.000 0.786 420 Q N -1.567 118.279 119.800 0.075 0.000 2.046 420 Q HA -0.175 4.164 4.340 -0.002 0.000 0.200 420 Q C 2.233 178.234 176.000 0.001 0.000 0.975 420 Q CA 1.626 57.426 55.803 -0.004 0.000 0.836 420 Q CB -1.333 27.346 28.738 -0.098 0.000 0.896 420 Q HN 0.374 nan 8.270 nan 0.000 0.428 421 Y N -0.076 120.263 120.300 0.066 0.000 2.114 421 Y HA -0.269 4.280 4.550 -0.002 0.000 0.282 421 Y C 2.262 178.163 175.900 0.003 0.000 1.165 421 Y CA 1.525 59.642 58.100 0.027 0.000 1.148 421 Y CB -0.689 37.777 38.460 0.009 0.000 0.972 421 Y HN 0.154 nan 8.280 nan 0.000 0.504 422 Y N -0.260 120.148 120.300 0.180 0.000 2.293 422 Y HA -0.203 4.346 4.550 -0.002 0.000 0.291 422 Y C 2.482 178.434 175.900 0.086 0.000 1.137 422 Y CA 1.597 59.769 58.100 0.120 0.000 1.202 422 Y CB -0.260 38.257 38.460 0.095 0.000 0.990 422 Y HN 0.035 nan 8.280 nan 0.000 0.537 423 K N 0.026 120.549 120.400 0.205 0.000 2.057 423 K HA -0.187 4.132 4.320 -0.002 0.000 0.206 423 K C 2.024 178.668 176.600 0.073 0.000 1.050 423 K CA 1.267 57.623 56.287 0.115 0.000 0.935 423 K CB -0.364 32.178 32.500 0.069 0.000 0.715 423 K HN 0.252 nan 8.250 nan 0.000 0.439 424 L N 1.545 122.796 121.223 0.047 0.000 2.027 424 L HA -0.103 4.236 4.340 -0.002 0.000 0.206 424 L C 1.894 178.787 176.870 0.039 0.000 1.074 424 L CA 1.544 56.395 54.840 0.018 0.000 0.745 424 L CB -0.360 41.681 42.059 -0.029 0.000 0.898 424 L HN 0.217 nan 8.230 nan 0.000 0.433 425 I N -0.212 120.385 120.570 0.045 0.000 2.151 425 I HA -0.326 3.843 4.170 -0.002 0.000 0.243 425 I C 2.615 178.767 176.117 0.058 0.000 1.080 425 I CA 1.885 63.205 61.300 0.034 0.000 1.339 425 I CB -0.509 37.474 38.000 -0.029 0.000 1.039 425 I HN 0.471 nan 8.210 nan 0.000 0.409 426 E N 0.844 121.094 120.200 0.084 0.000 2.085 426 E HA -0.311 4.038 4.350 -0.002 0.000 0.194 426 E C 2.054 178.696 176.600 0.070 0.000 0.994 426 E CA 1.554 58.010 56.400 0.092 0.000 0.801 426 E CB 0.040 29.807 29.700 0.111 0.000 0.743 426 E HN 0.311 nan 8.360 nan 0.000 0.453 427 E N 0.260 120.496 120.200 0.059 0.000 2.097 427 E HA -0.187 4.162 4.350 -0.002 0.000 0.196 427 E C 1.980 178.610 176.600 0.051 0.000 1.000 427 E CA 1.632 58.062 56.400 0.049 0.000 0.804 427 E CB -0.496 29.225 29.700 0.035 0.000 0.740 427 E HN 0.347 nan 8.360 nan 0.000 0.454 428 C N -1.035 118.295 119.300 0.051 0.000 2.462 428 C HA -0.030 4.429 4.460 -0.002 0.000 0.278 428 C C 2.708 177.738 174.990 0.067 0.000 1.253 428 C CA 0.661 59.711 59.018 0.054 0.000 1.713 428 C CB -0.917 26.851 27.740 0.047 0.000 2.049 428 C HN 0.273 nan 8.230 nan 0.000 0.477 429 V N 0.757 120.712 119.914 0.068 0.000 2.324 429 V HA -0.249 3.870 4.120 -0.002 0.000 0.250 429 V C 2.665 178.804 176.094 0.076 0.000 1.060 429 V CA 2.442 64.787 62.300 0.075 0.000 1.042 429 V CB -0.985 30.886 31.823 0.080 0.000 0.650 429 V HN 0.668 nan 8.190 nan 0.000 0.450 430 S N -0.683 115.059 115.700 0.069 0.000 2.359 430 S HA -0.318 4.151 4.470 -0.002 0.000 0.223 430 S C 2.003 176.652 174.600 0.081 0.000 1.039 430 S CA 2.166 60.404 58.200 0.064 0.000 1.042 430 S CB -0.270 62.965 63.200 0.058 0.000 0.915 430 S HN 0.724 nan 8.310 nan 0.000 0.439 431 Q N -0.414 119.438 119.800 0.088 0.000 2.435 431 Q HA 0.135 4.474 4.340 -0.002 0.000 0.207 431 Q C 1.968 178.082 176.000 0.190 0.000 0.956 431 Q CA 0.669 56.535 55.803 0.104 0.000 0.917 431 Q CB -0.037 28.738 28.738 0.061 0.000 0.997 431 Q HN 0.598 nan 8.270 nan 0.000 0.497 432 I N -0.762 119.908 120.570 0.167 0.000 2.296 432 I HA -0.188 3.981 4.170 -0.002 0.000 0.242 432 I C 1.933 178.145 176.117 0.160 0.000 1.087 432 I CA 0.748 62.155 61.300 0.179 0.000 1.393 432 I CB 0.076 38.142 38.000 0.111 0.000 1.093 432 I HN -0.025 nan 8.210 nan 0.000 0.421 433 V N 0.631 120.613 119.914 0.114 0.000 2.719 433 V HA -0.072 4.047 4.120 -0.002 0.000 0.252 433 V C 1.258 177.393 176.094 0.070 0.000 1.065 433 V CA 0.898 63.247 62.300 0.081 0.000 1.086 433 V CB -0.053 31.801 31.823 0.053 0.000 0.700 433 V HN 0.307 nan 8.190 nan 0.000 0.467 434 L N 0.910 122.179 121.223 0.076 0.000 2.719 434 L HA 0.396 4.734 4.340 -0.002 0.000 0.236 434 L C -0.105 176.886 176.870 0.201 0.000 1.221 434 L CA -0.453 54.400 54.840 0.021 0.000 1.048 434 L CB -0.008 41.995 42.059 -0.095 0.000 1.364 434 L HN 0.338 nan 8.230 nan 0.000 0.447 435 H N 3.393 122.525 119.070 0.103 0.000 2.764 435 H HA 0.126 4.681 4.556 -0.002 0.000 0.341 435 H C 0.083 175.520 175.328 0.182 0.000 1.072 435 H CA -0.162 55.950 56.048 0.106 0.000 1.444 435 H CB 0.770 30.540 29.762 0.013 0.000 1.458 435 H HN 0.298 nan 8.280 nan 0.000 0.572 436 K N 3.141 123.328 120.400 -0.354 0.000 2.380 436 K HA -0.048 4.271 4.320 -0.002 0.000 0.267 436 K C -0.102 176.368 176.600 -0.216 0.000 0.990 436 K CA 0.179 56.217 56.287 -0.415 0.000 0.946 436 K CB -0.035 32.131 32.500 -0.557 0.000 0.937 436 K HN 1.014 nan 8.250 nan 0.000 0.491 437 N N -0.013 118.548 118.700 -0.232 0.000 2.782 437 N HA -0.191 4.548 4.740 -0.002 0.000 0.251 437 N C 0.318 175.815 175.510 -0.022 0.000 1.101 437 N CA 0.552 53.539 53.050 -0.104 0.000 0.764 437 N CB -1.449 37.003 38.487 -0.058 0.000 1.122 437 N HN 1.019 nan 8.380 nan 0.000 0.561 438 G N -0.465 108.373 108.800 0.063 0.000 2.305 438 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.287 438 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.287 438 G C 0.074 174.997 174.900 0.039 0.000 1.036 438 G CA 0.918 46.051 45.100 0.056 0.000 0.887 438 G HN 0.853 nan 8.290 nan 0.000 0.505 439 T N -1.858 112.748 114.554 0.086 0.000 2.906 439 T HA 0.569 4.917 4.350 -0.002 0.000 0.295 439 T C -0.495 174.222 174.700 0.029 0.000 1.061 439 T CA -0.913 61.220 62.100 0.056 0.000 1.000 439 T CB 2.231 71.130 68.868 0.051 0.000 1.103 439 T HN 0.027 nan 8.240 nan 0.000 0.486 440 D N 2.714 123.069 120.400 -0.074 0.000 2.515 440 D HA 0.149 4.787 4.640 -0.002 0.000 0.232 440 D C -2.169 173.754 176.300 -0.628 0.000 1.157 440 D CA -0.671 53.178 54.000 -0.252 0.000 0.871 440 D CB 0.103 40.801 40.800 -0.171 0.000 1.200 440 D HN 0.289 nan 8.370 nan 0.000 0.466 441 P HA -0.032 nan 4.420 nan 0.000 0.266 441 P C -0.153 176.423 177.300 -1.207 0.000 1.195 441 P CA -0.050 62.288 63.100 -1.271 0.000 0.768 441 P CB 0.392 31.494 31.700 -0.996 0.000 0.838 442 D N 2.328 122.313 120.400 -0.692 0.000 2.348 442 D HA 0.006 4.645 4.640 -0.002 0.000 0.259 442 D C 0.242 176.299 176.300 -0.405 0.000 1.296 442 D CA 0.011 53.727 54.000 -0.473 0.000 0.931 442 D CB -0.206 40.435 40.800 -0.264 0.000 1.067 442 D HN 0.136 nan 8.370 nan 0.000 0.503 443 F N 2.430 122.322 119.950 -0.096 0.000 2.661 443 F HA 0.041 4.567 4.527 -0.002 0.000 0.298 443 F C 2.136 177.893 175.800 -0.071 0.000 1.137 443 F CA 0.294 58.242 58.000 -0.087 0.000 1.454 443 F CB 0.023 38.974 39.000 -0.081 0.000 1.103 443 F HN 0.280 nan 8.300 nan 0.000 0.577 444 K N -0.626 119.811 120.400 0.062 0.000 2.400 444 K HA 0.064 4.383 4.320 -0.002 0.000 0.194 444 K C 0.584 177.175 176.600 -0.016 0.000 1.033 444 K CA 0.180 56.482 56.287 0.025 0.000 1.021 444 K CB -0.537 31.973 32.500 0.016 0.000 0.808 444 K HN 0.174 nan 8.250 nan 0.000 0.505 445 C N 1.688 120.963 119.300 -0.042 0.000 2.644 445 C HA 0.148 4.607 4.460 -0.002 0.000 0.417 445 C C 2.158 177.096 174.990 -0.085 0.000 1.304 445 C CA -0.326 58.655 59.018 -0.061 0.000 2.035 445 C CB 0.372 28.066 27.740 -0.077 0.000 2.673 445 C HN 0.423 nan 8.230 nan 0.000 0.602 446 R N 1.329 121.745 120.500 -0.139 0.000 2.061 446 R HA 0.037 4.375 4.340 -0.002 0.000 0.230 446 R C 0.789 176.852 176.300 -0.395 0.000 1.140 446 R CA 1.536 57.446 56.100 -0.316 0.000 0.940 446 R CB -0.164 29.857 30.300 -0.465 0.000 0.839 446 R HN 0.793 nan 8.270 nan 0.000 0.429 447 H N -0.936 118.128 119.070 -0.010 0.000 2.502 447 H HA 0.337 4.891 4.556 -0.002 0.000 0.338 447 H C -1.030 174.289 175.328 -0.014 0.000 1.155 447 H CA -0.888 55.155 56.048 -0.009 0.000 1.237 447 H CB 1.553 31.311 29.762 -0.007 0.000 1.534 447 H HN 0.001 nan 8.280 nan 0.000 0.523 448 L N 2.343 123.641 121.223 0.125 0.000 2.343 448 L HA 0.257 4.596 4.340 -0.002 0.000 0.278 448 L C -0.552 176.357 176.870 0.066 0.000 0.996 448 L CA -0.483 54.399 54.840 0.071 0.000 0.831 448 L CB 1.566 43.659 42.059 0.057 0.000 1.232 448 L HN 0.511 nan 8.230 nan 0.000 0.413 449 Q N 5.197 125.023 119.800 0.044 0.000 2.293 449 Q HA 0.504 4.843 4.340 -0.002 0.000 0.263 449 Q C -0.890 175.118 176.000 0.013 0.000 1.002 449 Q CA 0.359 56.173 55.803 0.018 0.000 0.910 449 Q CB 1.219 29.957 28.738 -0.001 0.000 1.185 449 Q HN 0.469 nan 8.270 nan 0.000 0.401 450 I N 2.705 123.281 120.570 0.010 0.000 2.436 450 I HA 0.199 4.368 4.170 -0.002 0.000 0.289 450 I C -0.677 175.437 176.117 -0.005 0.000 1.010 450 I CA -0.935 60.370 61.300 0.008 0.000 1.098 450 I CB 1.830 39.843 38.000 0.022 0.000 1.266 450 I HN 0.539 nan 8.210 nan 0.000 0.434 451 D N 6.808 127.200 120.400 -0.013 0.000 2.363 451 D HA 0.099 4.738 4.640 -0.002 0.000 0.263 451 D C 1.318 177.615 176.300 -0.005 0.000 1.258 451 D CA 0.200 54.192 54.000 -0.014 0.000 0.907 451 D CB 1.206 41.994 40.800 -0.020 0.000 1.107 451 D HN 0.537 nan 8.370 nan 0.000 0.495 452 I N -1.360 119.206 120.570 -0.007 0.000 4.070 452 I HA 0.103 4.272 4.170 -0.002 0.000 0.328 452 I C 1.327 177.439 176.117 -0.008 0.000 1.298 452 I CA -0.137 61.159 61.300 -0.007 0.000 1.173 452 I CB 0.066 38.059 38.000 -0.011 0.000 1.051 452 I HN 0.000 nan 8.210 nan 0.000 0.409 453 E N 2.481 122.676 120.200 -0.008 0.000 2.267 453 E HA -0.168 4.181 4.350 -0.002 0.000 0.197 453 E C 1.785 178.383 176.600 -0.003 0.000 0.998 453 E CA 1.042 57.438 56.400 -0.007 0.000 0.830 453 E CB -0.123 29.573 29.700 -0.007 0.000 0.751 453 E HN 0.631 nan 8.360 nan 0.000 0.491 454 R N 0.358 120.858 120.500 0.001 0.000 2.276 454 R HA -0.018 4.321 4.340 -0.002 0.000 0.203 454 R C 1.751 178.053 176.300 0.004 0.000 1.017 454 R CA 0.696 56.800 56.100 0.006 0.000 1.010 454 R CB -0.140 30.168 30.300 0.014 0.000 0.900 454 R HN 0.220 nan 8.270 nan 0.000 0.469 455 L N 0.268 121.489 121.223 -0.002 0.000 2.470 455 L HA 0.228 4.567 4.340 -0.002 0.000 0.219 455 L C 1.013 177.875 176.870 -0.013 0.000 1.071 455 L CA -0.084 54.752 54.840 -0.007 0.000 0.850 455 L CB 0.580 42.631 42.059 -0.013 0.000 1.040 455 L HN -0.033 nan 8.230 nan 0.000 0.475 463 T N 0.495 115.050 114.554 0.000 0.000 3.400 463 T HA 0.370 4.719 4.350 -0.002 0.000 0.254 463 T C 1.818 176.519 174.700 0.002 0.000 1.153 463 T CA 2.155 64.256 62.100 0.002 0.000 1.012 463 T CB -1.206 67.663 68.868 0.002 0.000 0.994 463 T HN 1.264 nan 8.240 nan 0.000 0.555 464 K N 0.377 120.778 120.400 0.001 0.000 2.362 464 K HA 0.499 4.818 4.320 -0.002 0.000 0.200 464 K C 2.442 179.043 176.600 0.002 0.000 1.046 464 K CA 1.258 57.546 56.287 0.001 0.000 0.952 464 K CB -1.336 31.165 32.500 0.001 0.000 0.753 464 K HN 0.784 nan 8.250 nan 0.000 0.466 465 V N 0.419 120.335 119.914 0.003 0.000 2.488 465 V HA 0.033 4.152 4.120 -0.002 0.000 0.246 465 V C 2.474 178.572 176.094 0.006 0.000 1.046 465 V CA 2.528 64.830 62.300 0.004 0.000 1.053 465 V CB -0.997 30.828 31.823 0.004 0.000 0.679 465 V HN 0.597 nan 8.190 nan 0.000 0.458 466 E N 0.787 120.990 120.200 0.005 0.000 2.072 466 E HA -0.129 4.220 4.350 -0.002 0.000 0.190 466 E C 2.314 178.918 176.600 0.006 0.000 0.982 466 E CA 2.077 58.480 56.400 0.006 0.000 0.803 466 E CB -0.844 28.859 29.700 0.006 0.000 0.755 466 E HN 0.862 nan 8.360 nan 0.000 0.453 467 K N 0.408 120.811 120.400 0.005 0.000 2.296 467 K HA 0.171 4.490 4.320 -0.002 0.000 0.200 467 K C 2.381 178.984 176.600 0.005 0.000 1.048 467 K CA 1.488 57.777 56.287 0.004 0.000 0.966 467 K CB -0.609 31.893 32.500 0.003 0.000 0.754 467 K HN 0.417 nan 8.250 nan 0.000 0.466 468 S N 0.367 116.070 115.700 0.005 0.000 2.425 468 S HA -0.100 4.369 4.470 -0.002 0.000 0.225 468 S C 2.087 176.691 174.600 0.007 0.000 1.024 468 S CA 1.330 59.533 58.200 0.006 0.000 0.951 468 S CB -0.054 63.149 63.200 0.006 0.000 0.796 468 S HN 0.605 nan 8.310 nan 0.000 0.498 469 E N 1.396 121.601 120.200 0.008 0.000 2.338 469 E HA 0.170 4.519 4.350 -0.002 0.000 0.197 469 E C 1.680 178.285 176.600 0.008 0.000 1.007 469 E CA 0.980 57.385 56.400 0.009 0.000 0.849 469 E CB -0.501 29.205 29.700 0.011 0.000 0.774 469 E HN 0.549 nan 8.360 nan 0.000 0.506 470 A N 0.389 123.214 122.820 0.007 0.000 2.121 470 A HA -0.024 4.295 4.320 -0.002 0.000 0.218 470 A C 2.023 179.610 177.584 0.006 0.000 1.154 470 A CA 1.479 53.520 52.037 0.006 0.000 0.679 470 A CB -0.900 18.103 19.000 0.005 0.000 0.795 470 A HN 0.258 nan 8.150 nan 0.000 0.458 471 K N 0.039 120.442 120.400 0.006 0.000 2.878 471 K HA 0.503 4.821 4.320 -0.002 0.000 0.242 471 K C 1.317 177.921 176.600 0.007 0.000 0.985 471 K CA 0.922 57.212 56.287 0.006 0.000 1.168 471 K CB -1.595 30.909 32.500 0.006 0.000 0.993 471 K HN 0.769 nan 8.250 nan 0.000 0.476 472 A N 0.346 123.170 122.820 0.007 0.000 2.119 472 A HA 0.263 4.581 4.320 -0.002 0.000 0.216 472 A C 1.854 179.442 177.584 0.006 0.000 1.152 472 A CA 1.151 53.192 52.037 0.007 0.000 0.708 472 A CB -0.881 18.123 19.000 0.007 0.000 0.805 472 A HN 0.776 nan 8.150 nan 0.000 0.460 473 T N -0.747 113.810 114.554 0.005 0.000 2.822 473 T HA 0.435 4.783 4.350 -0.002 0.000 0.288 473 T C 0.611 175.314 174.700 0.005 0.000 0.991 473 T CA 1.782 63.885 62.100 0.005 0.000 1.176 473 T CB -0.328 68.543 68.868 0.004 0.000 0.951 473 T HN 1.179 nan 8.240 nan 0.000 0.526 474 E N 0.292 120.495 120.200 0.004 0.000 2.370 474 E HA 0.725 5.073 4.350 -0.002 0.000 0.291 474 E C 0.213 176.815 176.600 0.004 0.000 1.090 474 E CA 0.761 57.164 56.400 0.004 0.000 2.218 474 E CB -0.960 28.743 29.700 0.005 0.000 2.175 474 E HN 2.521 nan 8.360 nan 0.000 1.177 475 L N 0.000 121.225 121.223 0.004 0.000 2.949 475 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 475 L CA 0.000 nan 54.840 nan 0.000 0.813 475 L CB 0.000 nan 42.059 nan 0.000 0.961 475 L HN 0.000 nan 8.230 nan 0.000 0.502