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 1xiu_1_A DATA FIRST_RESID 210 DATA SEQUENCE NDMPVEQILE AELAVDPKID TYIDAQKDPV TNICQAADKQ LFTLVEWAKR DATA SEQUENCE IPHFTELPLE DQVILLRAGW NELLIAGFSH RSIMAKDGIL LATGLHVHRS DATA SEQUENCE SAHQAGVGTI FDRVLTELVA KMRDMKMDKT ELGCLRAVVL FNPDAKGLTA DATA SEQUENCE VQEVEQLREK VYASLEEYTK SRYPEEPGRF AKLLLRLPAL RSIGLKCLEH DATA SEQUENCE LFFFKLIGDQ PIDTFLMEML E 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 210 N HA 0.000 nan 4.740 nan 0.000 0.220 210 N C 0.000 175.519 175.510 0.016 0.000 1.280 210 N CA 0.000 53.055 53.050 0.009 0.000 0.885 210 N CB 0.000 38.497 38.487 0.017 0.000 1.341 211 D N -0.587 119.835 120.400 0.038 0.000 2.439 211 D HA -0.188 4.452 4.640 0.000 0.000 0.172 211 D C -0.152 176.235 176.300 0.145 0.000 1.026 211 D CA 1.504 55.556 54.000 0.087 0.000 1.043 211 D CB -0.602 40.232 40.800 0.058 0.000 1.098 211 D HN 0.338 nan 8.370 nan 0.000 0.467 212 M N 0.993 120.641 119.600 0.081 0.000 2.386 212 M HA 0.402 4.882 4.480 0.000 0.000 0.245 212 M C -2.776 173.549 176.300 0.041 0.000 0.982 212 M CA -1.859 53.486 55.300 0.075 0.000 0.860 212 M CB 1.585 34.229 32.600 0.073 0.000 1.371 212 M HN -0.270 nan 8.290 nan 0.000 0.425 213 P HA 0.152 nan 4.420 nan 0.000 0.286 213 P C 1.028 178.332 177.300 0.007 0.000 1.269 213 P CA -0.405 62.706 63.100 0.018 0.000 0.787 213 P CB 0.979 32.685 31.700 0.010 0.000 0.920 214 V N 1.728 121.651 119.914 0.015 0.000 2.469 214 V HA -0.246 3.874 4.120 0.000 0.000 0.251 214 V C 1.994 178.066 176.094 -0.037 0.000 1.064 214 V CA 1.884 64.169 62.300 -0.026 0.000 1.066 214 V CB -1.461 30.331 31.823 -0.053 0.000 0.667 214 V HN 0.485 nan 8.190 nan 0.000 0.461 215 E N 1.422 121.620 120.200 -0.004 0.000 2.118 215 E HA -0.312 4.038 4.350 0.000 0.000 0.195 215 E C 2.044 178.633 176.600 -0.018 0.000 0.992 215 E CA 2.016 58.414 56.400 -0.003 0.000 0.804 215 E CB -0.748 28.961 29.700 0.015 0.000 0.741 215 E HN 0.806 nan 8.360 nan 0.000 0.458 216 Q N 0.179 119.961 119.800 -0.029 0.000 2.245 216 Q HA 0.109 4.449 4.340 0.000 0.000 0.201 216 Q C 2.513 178.473 176.000 -0.065 0.000 0.955 216 Q CA 0.656 56.429 55.803 -0.048 0.000 0.870 216 Q CB -0.040 28.659 28.738 -0.065 0.000 0.945 216 Q HN 0.330 nan 8.270 nan 0.000 0.461 217 I N 0.706 121.241 120.570 -0.058 0.000 2.202 217 I HA -0.284 3.886 4.170 0.000 0.000 0.242 217 I C 2.337 178.445 176.117 -0.015 0.000 1.091 217 I CA 0.942 62.208 61.300 -0.056 0.000 1.368 217 I CB -0.307 37.674 38.000 -0.032 0.000 1.058 217 I HN 0.238 nan 8.210 nan 0.000 0.410 218 L N 0.684 121.890 121.223 -0.028 0.000 2.021 218 L HA -0.283 4.057 4.340 0.000 0.000 0.215 218 L C 2.744 179.623 176.870 0.015 0.000 1.074 218 L CA 1.744 56.577 54.840 -0.011 0.000 0.760 218 L CB -0.430 41.616 42.059 -0.021 0.000 0.889 218 L HN 0.302 nan 8.230 nan 0.000 0.433 219 E N -0.048 120.152 120.200 0.001 0.000 2.097 219 E HA -0.237 4.113 4.350 0.000 0.000 0.196 219 E C 2.091 178.703 176.600 0.020 0.000 1.000 219 E CA 1.522 57.926 56.400 0.006 0.000 0.804 219 E CB -0.256 29.436 29.700 -0.013 0.000 0.740 219 E HN 0.593 nan 8.360 nan 0.000 0.454 220 A N 1.162 123.979 122.820 -0.004 0.000 1.898 220 A HA -0.173 4.147 4.320 0.000 0.000 0.216 220 A C 2.054 179.780 177.584 0.238 0.000 1.181 220 A CA 1.441 53.477 52.037 -0.002 0.000 0.620 220 A CB -0.325 18.513 19.000 -0.270 0.000 0.819 220 A HN 0.096 nan 8.150 nan 0.000 0.442 221 E N 0.350 120.711 120.200 0.268 0.000 2.023 221 E HA -0.187 4.163 4.350 0.000 0.000 0.196 221 E C 2.104 178.784 176.600 0.133 0.000 1.003 221 E CA 1.302 57.836 56.400 0.223 0.000 0.809 221 E CB -0.675 29.090 29.700 0.108 0.000 0.755 221 E HN 0.666 nan 8.360 nan 0.000 0.449 222 L N 0.478 121.756 121.223 0.091 0.000 2.043 222 L HA -0.214 4.126 4.340 0.000 0.000 0.212 222 L C 2.481 179.395 176.870 0.074 0.000 1.075 222 L CA 1.394 56.277 54.840 0.071 0.000 0.752 222 L CB -0.664 41.427 42.059 0.053 0.000 0.891 222 L HN 0.070 nan 8.230 nan 0.000 0.432 223 A N -0.184 122.685 122.820 0.082 0.000 2.121 223 A HA -0.067 4.254 4.320 0.000 0.000 0.218 223 A C 1.926 179.565 177.584 0.092 0.000 1.154 223 A CA 1.577 53.659 52.037 0.075 0.000 0.679 223 A CB -0.523 18.515 19.000 0.063 0.000 0.795 223 A HN 0.396 nan 8.150 nan 0.000 0.458 224 V N -3.078 116.906 119.914 0.117 0.000 3.427 224 V HA 0.202 4.322 4.120 0.000 0.000 0.305 224 V C -0.432 175.707 176.094 0.074 0.000 1.412 224 V CA -0.465 61.897 62.300 0.103 0.000 1.086 224 V CB -0.858 31.044 31.823 0.132 0.000 0.964 224 V HN 0.258 nan 8.190 nan 0.000 0.439 225 D N 4.480 124.923 120.400 0.072 0.000 2.525 225 D HA 0.208 4.849 4.640 0.000 0.000 0.235 225 D C -2.111 174.228 176.300 0.065 0.000 1.137 225 D CA 0.038 54.081 54.000 0.072 0.000 0.868 225 D CB 0.428 41.273 40.800 0.075 0.000 1.180 225 D HN 0.386 nan 8.370 nan 0.000 0.465 226 P HA 0.086 nan 4.420 nan 0.000 0.274 226 P C -0.979 176.338 177.300 0.028 0.000 1.231 226 P CA -0.450 62.681 63.100 0.052 0.000 0.790 226 P CB 0.653 32.393 31.700 0.066 0.000 0.951 227 K N 2.221 122.625 120.400 0.006 0.000 2.273 227 K HA 0.366 4.686 4.320 0.000 0.000 0.287 227 K C -0.248 176.325 176.600 -0.045 0.000 1.089 227 K CA -0.370 55.912 56.287 -0.008 0.000 0.909 227 K CB 0.256 32.752 32.500 -0.007 0.000 1.123 227 K HN 0.356 nan 8.250 nan 0.000 0.473 228 I N 4.258 124.791 120.570 -0.061 0.000 2.476 228 I HA 0.015 4.185 4.170 0.000 0.000 0.281 228 I C 0.714 176.717 176.117 -0.189 0.000 1.040 228 I CA -0.608 60.596 61.300 -0.161 0.000 1.094 228 I CB 0.914 38.792 38.000 -0.202 0.000 1.219 228 I HN 0.668 nan 8.210 nan 0.000 0.450 229 D N 4.734 125.021 120.400 -0.188 0.000 2.369 229 D HA -0.204 4.436 4.640 0.000 0.000 0.244 229 D C 0.972 177.180 176.300 -0.152 0.000 1.265 229 D CA 2.664 56.576 54.000 -0.147 0.000 1.065 229 D CB 0.612 41.333 40.800 -0.132 0.000 1.689 229 D HN 0.561 nan 8.370 nan 0.000 0.583 230 T N -3.005 111.436 114.554 -0.188 0.000 3.280 230 T HA 0.185 4.535 4.350 0.000 0.000 0.256 230 T C -0.688 173.976 174.700 -0.059 0.000 0.995 230 T CA 0.175 62.226 62.100 -0.081 0.000 1.144 230 T CB 1.027 69.885 68.868 -0.015 0.000 1.140 230 T HN 0.303 nan 8.240 nan 0.000 0.423 231 Y N 1.313 121.626 120.300 0.022 0.000 2.846 231 Y HA -0.044 4.506 4.550 0.000 0.000 0.025 231 Y C -0.313 175.607 175.900 0.033 0.000 2.225 231 Y CA -1.199 56.927 58.100 0.042 0.000 1.195 231 Y CB -1.470 37.021 38.460 0.053 0.000 1.894 231 Y HN 0.420 nan 8.280 nan 0.000 0.280 232 I N -0.252 120.417 120.570 0.165 0.000 2.577 232 I HA 0.551 4.721 4.170 0.000 0.000 0.300 232 I C 0.668 176.891 176.117 0.177 0.000 0.990 232 I CA -0.806 60.569 61.300 0.125 0.000 1.283 232 I CB 1.244 39.287 38.000 0.071 0.000 1.411 232 I HN 0.408 nan 8.210 nan 0.000 0.515 233 D N 2.861 123.360 120.400 0.165 0.000 2.383 233 D HA 0.259 4.899 4.640 0.000 0.000 0.233 233 D C -0.157 176.216 176.300 0.121 0.000 1.233 233 D CA 0.721 54.838 54.000 0.194 0.000 0.881 233 D CB 1.089 41.981 40.800 0.153 0.000 1.212 233 D HN 0.782 nan 8.370 nan 0.000 0.467 234 A N 0.538 123.413 122.820 0.091 0.000 2.454 234 A HA 0.356 4.676 4.320 0.000 0.000 0.302 234 A C -0.028 177.572 177.584 0.027 0.000 1.079 234 A CA -0.514 51.550 52.037 0.045 0.000 0.731 234 A CB 2.023 21.039 19.000 0.026 0.000 1.299 234 A HN 0.535 nan 8.150 nan 0.000 0.413 235 Q N -0.103 119.703 119.800 0.010 0.000 2.140 235 Q HA 0.049 4.389 4.340 0.000 0.000 0.227 235 Q C 0.808 176.796 176.000 -0.021 0.000 0.798 235 Q CA -0.110 55.689 55.803 -0.008 0.000 0.987 235 Q CB 0.829 29.564 28.738 -0.003 0.000 1.161 235 Q HN 0.679 nan 8.270 nan 0.000 0.480 236 K N 1.667 122.057 120.400 -0.017 0.000 2.056 236 K HA -0.031 4.289 4.320 0.000 0.000 0.205 236 K C 0.260 176.840 176.600 -0.033 0.000 1.035 236 K CA 1.362 57.636 56.287 -0.020 0.000 0.955 236 K CB 0.297 32.790 32.500 -0.012 0.000 0.769 236 K HN -0.058 nan 8.250 nan 0.000 0.447 237 D N 0.328 120.707 120.400 -0.036 0.000 2.468 237 D HA 0.233 4.873 4.640 0.000 0.000 0.272 237 D C -2.119 174.145 176.300 -0.059 0.000 1.221 237 D CA -2.113 51.855 54.000 -0.053 0.000 0.860 237 D CB 1.165 41.933 40.800 -0.053 0.000 1.190 237 D HN -0.037 nan 8.370 nan 0.000 0.509 238 P HA -0.145 nan 4.420 nan 0.000 0.215 238 P C 1.702 178.965 177.300 -0.062 0.000 1.153 238 P CA 0.515 63.576 63.100 -0.066 0.000 0.853 238 P CB 0.534 32.176 31.700 -0.098 0.000 0.788 239 V N 0.139 120.002 119.914 -0.085 0.000 2.332 239 V HA -0.238 3.882 4.120 0.000 0.000 0.248 239 V C 2.626 178.674 176.094 -0.076 0.000 1.055 239 V CA 2.589 64.835 62.300 -0.090 0.000 1.038 239 V CB -1.948 29.747 31.823 -0.215 0.000 0.651 239 V HN 0.190 nan 8.190 nan 0.000 0.450 240 T N 0.241 114.740 114.554 -0.092 0.000 2.684 240 T HA -0.184 4.166 4.350 0.000 0.000 0.267 240 T C 1.872 176.557 174.700 -0.024 0.000 1.036 240 T CA 1.721 63.785 62.100 -0.060 0.000 1.148 240 T CB -0.395 68.438 68.868 -0.059 0.000 0.863 240 T HN 0.445 nan 8.240 nan 0.000 0.436 241 N N 1.011 119.696 118.700 -0.025 0.000 2.166 241 N HA 0.006 4.746 4.740 0.000 0.000 0.186 241 N C 1.867 177.370 175.510 -0.011 0.000 1.019 241 N CA 0.994 54.037 53.050 -0.011 0.000 0.856 241 N CB -0.351 38.130 38.487 -0.011 0.000 0.993 241 N HN 0.414 nan 8.380 nan 0.000 0.426 242 I N 0.202 120.759 120.570 -0.022 0.000 2.353 242 I HA -0.198 3.972 4.170 0.000 0.000 0.248 242 I C 2.020 178.142 176.117 0.008 0.000 1.119 242 I CA 0.551 61.828 61.300 -0.038 0.000 1.417 242 I CB -0.107 37.863 38.000 -0.050 0.000 1.078 242 I HN 0.111 nan 8.210 nan 0.000 0.421 243 C N 0.345 119.666 119.300 0.036 0.000 2.435 243 C HA -0.117 4.343 4.460 0.000 0.000 0.279 243 C C 2.784 177.800 174.990 0.045 0.000 1.321 243 C CA 0.568 59.625 59.018 0.065 0.000 1.752 243 C CB -1.060 26.730 27.740 0.082 0.000 1.959 243 C HN 0.519 nan 8.230 nan 0.000 0.500 244 Q N 1.072 120.889 119.800 0.030 0.000 2.124 244 Q HA -0.115 4.225 4.340 0.000 0.000 0.202 244 Q C 2.529 178.556 176.000 0.046 0.000 0.977 244 Q CA 1.703 57.527 55.803 0.034 0.000 0.850 244 Q CB -0.333 28.421 28.738 0.026 0.000 0.901 244 Q HN 0.743 nan 8.270 nan 0.000 0.429 245 A N 1.368 124.211 122.820 0.037 0.000 1.902 245 A HA -0.151 4.169 4.320 0.000 0.000 0.217 245 A C 2.338 179.963 177.584 0.067 0.000 1.181 245 A CA 1.621 53.687 52.037 0.048 0.000 0.623 245 A CB -0.883 18.132 19.000 0.025 0.000 0.818 245 A HN 0.397 nan 8.150 nan 0.000 0.443 246 A N 0.072 122.933 122.820 0.068 0.000 1.865 246 A HA -0.264 4.057 4.320 0.000 0.000 0.217 246 A C 1.844 179.450 177.584 0.037 0.000 1.191 246 A CA 2.348 54.440 52.037 0.091 0.000 0.623 246 A CB -0.998 18.081 19.000 0.133 0.000 0.826 246 A HN 0.589 nan 8.150 nan 0.000 0.444 247 D N -0.747 119.662 120.400 0.016 0.000 2.106 247 D HA -0.230 4.410 4.640 0.000 0.000 0.191 247 D C 2.039 178.386 176.300 0.078 0.000 0.997 247 D CA 1.897 55.886 54.000 -0.018 0.000 0.834 247 D CB -0.080 40.737 40.800 0.028 0.000 0.956 247 D HN 0.344 nan 8.370 nan 0.000 0.448 248 K N -0.115 120.378 120.400 0.155 0.000 2.059 248 K HA -0.229 4.091 4.320 0.000 0.000 0.212 248 K C 2.000 178.736 176.600 0.226 0.000 1.050 248 K CA 1.416 57.846 56.287 0.238 0.000 0.927 248 K CB -0.178 32.403 32.500 0.135 0.000 0.714 248 K HN 0.239 nan 8.250 nan 0.000 0.447 249 Q N 0.583 120.456 119.800 0.122 0.000 2.291 249 Q HA -0.026 4.314 4.340 0.000 0.000 0.205 249 Q C 2.240 178.269 176.000 0.048 0.000 0.970 249 Q CA 0.583 56.444 55.803 0.098 0.000 0.876 249 Q CB -0.127 28.661 28.738 0.083 0.000 0.935 249 Q HN 0.396 nan 8.270 nan 0.000 0.455 250 L N -0.723 120.469 121.223 -0.052 0.000 2.042 250 L HA -0.201 4.139 4.340 0.000 0.000 0.210 250 L C 2.088 178.820 176.870 -0.230 0.000 1.076 250 L CA 1.233 55.946 54.840 -0.210 0.000 0.749 250 L CB -0.551 41.246 42.059 -0.437 0.000 0.893 250 L HN 0.146 nan 8.230 nan 0.000 0.432 251 F N -0.406 119.536 119.950 -0.013 0.000 2.095 251 F HA -0.305 4.222 4.527 0.000 0.000 0.298 251 F C 2.945 178.761 175.800 0.027 0.000 1.104 251 F CA 2.013 60.016 58.000 0.005 0.000 1.232 251 F CB -0.976 38.026 39.000 0.003 0.000 0.987 251 F HN 0.115 nan 8.300 nan 0.000 0.475 252 T N -0.520 114.174 114.554 0.232 0.000 3.035 252 T HA -0.120 4.230 4.350 0.000 0.000 0.268 252 T C 1.914 176.698 174.700 0.139 0.000 1.109 252 T CA 0.721 62.919 62.100 0.163 0.000 1.119 252 T CB -0.405 68.542 68.868 0.133 0.000 0.900 252 T HN 0.146 nan 8.240 nan 0.000 0.503 253 L N 1.120 122.398 121.223 0.091 0.000 2.056 253 L HA 0.107 4.447 4.340 0.000 0.000 0.207 253 L C 2.551 179.513 176.870 0.153 0.000 1.078 253 L CA 1.420 56.314 54.840 0.090 0.000 0.749 253 L CB -0.714 41.363 42.059 0.030 0.000 0.901 253 L HN 0.171 nan 8.230 nan 0.000 0.433 254 V N -0.502 119.469 119.914 0.095 0.000 2.343 254 V HA -0.294 3.826 4.120 0.000 0.000 0.247 254 V C 2.542 178.692 176.094 0.092 0.000 1.051 254 V CA 2.001 64.353 62.300 0.086 0.000 1.036 254 V CB -0.572 31.299 31.823 0.081 0.000 0.654 254 V HN 0.497 nan 8.190 nan 0.000 0.451 255 E N -1.251 119.021 120.200 0.120 0.000 2.077 255 E HA -0.292 4.058 4.350 0.000 0.000 0.193 255 E C 1.931 178.581 176.600 0.084 0.000 0.989 255 E CA 1.698 58.158 56.400 0.100 0.000 0.800 255 E CB -0.217 29.549 29.700 0.110 0.000 0.746 255 E HN 0.743 nan 8.360 nan 0.000 0.452 256 W N 1.207 122.473 121.300 -0.055 0.000 2.318 256 W HA -0.271 4.389 4.660 0.000 0.000 0.313 256 W C 2.213 178.628 176.519 -0.174 0.000 1.221 256 W CA 2.443 59.731 57.345 -0.095 0.000 1.266 256 W CB -0.484 28.917 29.460 -0.098 0.000 1.150 256 W HN 0.061 nan 8.180 nan 0.000 0.496 257 A N 0.417 123.113 122.820 -0.206 0.000 1.902 257 A HA -0.202 4.118 4.320 0.000 0.000 0.217 257 A C 2.008 179.234 177.584 -0.596 0.000 1.181 257 A CA 1.811 53.396 52.037 -0.754 0.000 0.623 257 A CB -0.804 17.679 19.000 -0.861 0.000 0.818 257 A HN 0.335 nan 8.150 nan 0.000 0.443 258 K N -1.068 119.222 120.400 -0.183 0.000 2.280 258 K HA -0.118 4.202 4.320 0.000 0.000 0.202 258 K C 1.977 178.544 176.600 -0.055 0.000 1.047 258 K CA 1.380 57.686 56.287 0.031 0.000 0.942 258 K CB -0.060 32.484 32.500 0.075 0.000 0.739 258 K HN 0.410 nan 8.250 nan 0.000 0.457 259 R N 0.426 120.804 120.500 -0.204 0.000 2.362 259 R HA 0.110 4.450 4.340 0.000 0.000 0.227 259 R C 0.122 176.235 176.300 -0.313 0.000 0.905 259 R CA -0.037 55.934 56.100 -0.214 0.000 1.067 259 R CB 0.461 30.649 30.300 -0.187 0.000 1.078 259 R HN -0.088 nan 8.270 nan 0.000 0.516 260 I N 3.322 123.619 120.570 -0.454 0.000 2.471 260 I HA 0.190 4.360 4.170 0.000 0.000 0.286 260 I C -2.068 173.983 176.117 -0.111 0.000 1.079 260 I CA -2.766 58.297 61.300 -0.395 0.000 1.398 260 I CB 0.888 38.472 38.000 -0.694 0.000 1.403 260 I HN -0.095 nan 8.210 nan 0.000 0.530 261 P HA 0.050 nan 4.420 nan 0.000 0.265 261 P C 0.101 177.277 177.300 -0.206 0.000 1.193 261 P CA 0.700 63.619 63.100 -0.302 0.000 0.765 261 P CB 0.222 31.663 31.700 -0.432 0.000 0.823 262 H N -0.180 118.952 119.070 0.104 0.000 4.291 262 H HA -0.213 4.343 4.556 0.000 0.000 0.127 262 H C 1.146 176.572 175.328 0.162 0.000 0.703 262 H CA 1.191 57.288 56.048 0.082 0.000 1.250 262 H CB -2.267 27.495 29.762 -0.001 0.000 0.705 262 H HN 0.453 nan 8.280 nan 0.000 0.553 263 F N 2.932 122.991 119.950 0.182 0.000 2.091 263 F HA -0.234 4.293 4.527 0.000 0.000 0.299 263 F C 2.723 178.594 175.800 0.118 0.000 1.103 263 F CA 3.065 61.189 58.000 0.207 0.000 1.228 263 F CB -0.229 38.822 39.000 0.085 0.000 0.984 263 F HN 0.335 nan 8.300 nan 0.000 0.477 264 T N -2.571 112.055 114.554 0.119 0.000 3.072 264 T HA -0.078 4.272 4.350 0.000 0.000 0.266 264 T C 1.277 175.953 174.700 -0.040 0.000 1.127 264 T CA 1.193 63.288 62.100 -0.009 0.000 1.107 264 T CB -0.549 68.370 68.868 0.085 0.000 0.910 264 T HN 0.444 nan 8.240 nan 0.000 0.513 265 E N 0.654 120.854 120.200 0.001 0.000 2.502 265 E HA 0.293 4.643 4.350 0.000 0.000 0.194 265 E C 0.272 176.840 176.600 -0.054 0.000 1.062 265 E CA -0.194 56.201 56.400 -0.007 0.000 0.867 265 E CB -0.147 29.577 29.700 0.041 0.000 0.888 265 E HN 0.535 nan 8.360 nan 0.000 0.510 266 L N 1.810 122.961 121.223 -0.119 0.000 2.473 266 L HA 0.168 4.508 4.340 0.000 0.000 0.268 266 L C -1.972 174.817 176.870 -0.135 0.000 1.215 266 L CA -2.071 52.684 54.840 -0.141 0.000 0.823 266 L CB -0.031 41.891 42.059 -0.229 0.000 1.099 266 L HN -0.164 nan 8.230 nan 0.000 0.483 267 P HA -0.068 nan 4.420 nan 0.000 0.268 267 P C 0.381 177.625 177.300 -0.094 0.000 1.208 267 P CA -0.307 62.749 63.100 -0.074 0.000 0.777 267 P CB 0.530 32.202 31.700 -0.046 0.000 0.875 268 L N 2.728 123.913 121.223 -0.064 0.000 2.012 268 L HA -0.208 4.132 4.340 0.000 0.000 0.210 268 L C 2.045 178.893 176.870 -0.036 0.000 1.073 268 L CA 2.116 56.925 54.840 -0.052 0.000 0.748 268 L CB -1.329 40.718 42.059 -0.020 0.000 0.891 268 L HN 0.299 nan 8.230 nan 0.000 0.431 269 E N 0.066 120.253 120.200 -0.021 0.000 2.097 269 E HA -0.235 4.115 4.350 0.000 0.000 0.196 269 E C 1.875 178.476 176.600 0.002 0.000 1.000 269 E CA 1.776 58.175 56.400 -0.002 0.000 0.804 269 E CB -0.362 29.338 29.700 0.001 0.000 0.740 269 E HN 0.600 nan 8.360 nan 0.000 0.454 270 D N -0.201 120.185 120.400 -0.023 0.000 2.149 270 D HA -0.109 4.532 4.640 0.000 0.000 0.201 270 D C 1.948 178.236 176.300 -0.020 0.000 0.972 270 D CA 0.692 54.685 54.000 -0.011 0.000 0.835 270 D CB -0.247 40.539 40.800 -0.023 0.000 0.966 270 D HN 0.350 nan 8.370 nan 0.000 0.476 271 Q N 0.379 120.098 119.800 -0.135 0.000 2.135 271 Q HA -0.119 4.221 4.340 0.000 0.000 0.204 271 Q C 2.377 178.472 176.000 0.158 0.000 0.981 271 Q CA 1.124 56.821 55.803 -0.177 0.000 0.856 271 Q CB -0.046 28.471 28.738 -0.368 0.000 0.902 271 Q HN 0.256 nan 8.270 nan 0.000 0.425 272 V N -0.691 119.281 119.914 0.098 0.000 2.453 272 V HA -0.170 3.950 4.120 0.000 0.000 0.247 272 V C 1.841 178.016 176.094 0.134 0.000 1.048 272 V CA 1.198 63.571 62.300 0.122 0.000 1.049 272 V CB -0.260 31.608 31.823 0.075 0.000 0.672 272 V HN 0.306 nan 8.190 nan 0.000 0.457 273 I N 0.017 120.655 120.570 0.113 0.000 2.179 273 I HA -0.217 3.953 4.170 0.000 0.000 0.242 273 I C 2.511 178.724 176.117 0.159 0.000 1.088 273 I CA 2.051 63.423 61.300 0.120 0.000 1.357 273 I CB -0.240 37.814 38.000 0.090 0.000 1.051 273 I HN 0.303 nan 8.210 nan 0.000 0.409 274 L N -0.222 121.119 121.223 0.197 0.000 2.079 274 L HA -0.244 4.097 4.340 0.000 0.000 0.210 274 L C 2.408 179.419 176.870 0.235 0.000 1.081 274 L CA 1.425 56.409 54.840 0.240 0.000 0.752 274 L CB -0.471 41.803 42.059 0.358 0.000 0.896 274 L HN 0.301 nan 8.230 nan 0.000 0.433 275 L N -1.243 120.138 121.223 0.264 0.000 2.202 275 L HA -0.041 4.299 4.340 0.000 0.000 0.205 275 L C 2.772 179.827 176.870 0.310 0.000 1.083 275 L CA 0.636 55.625 54.840 0.248 0.000 0.790 275 L CB -0.259 41.932 42.059 0.219 0.000 0.942 275 L HN 0.096 nan 8.230 nan 0.000 0.452 276 R N -0.125 120.533 120.500 0.262 0.000 2.092 276 R HA -0.099 4.241 4.340 0.000 0.000 0.231 276 R C 2.274 178.798 176.300 0.374 0.000 1.119 276 R CA 1.321 57.621 56.100 0.333 0.000 0.970 276 R CB -0.354 30.068 30.300 0.204 0.000 0.864 276 R HN 0.320 nan 8.270 nan 0.000 0.440 277 A N 0.026 122.980 122.820 0.223 0.000 2.016 277 A HA 0.010 4.330 4.320 0.000 0.000 0.217 277 A C 2.031 179.635 177.584 0.033 0.000 1.162 277 A CA 1.494 53.605 52.037 0.124 0.000 0.662 277 A CB -0.193 18.868 19.000 0.100 0.000 0.812 277 A HN 0.444 nan 8.150 nan 0.000 0.450 278 G N -1.312 107.535 108.800 0.078 0.000 2.939 278 G HA2 0.069 4.029 3.960 0.000 0.000 0.216 278 G HA3 0.069 4.029 3.960 0.000 0.000 0.216 278 G C 1.314 176.172 174.900 -0.069 0.000 1.125 278 G CA 0.516 45.611 45.100 -0.009 0.000 0.766 278 G HN 0.722 nan 8.290 nan 0.000 0.541 279 W N 3.199 124.486 121.300 -0.021 0.000 2.358 279 W HA -0.164 4.496 4.660 0.000 0.000 0.303 279 W C 1.662 178.143 176.519 -0.062 0.000 1.208 279 W CA 1.136 58.450 57.345 -0.051 0.000 1.274 279 W CB -1.070 28.363 29.460 -0.044 0.000 1.138 279 W HN 0.267 nan 8.180 nan 0.000 0.515 280 N N 1.636 119.641 118.700 -1.158 0.000 2.120 280 N HA -0.262 4.478 4.740 0.000 0.000 0.188 280 N C 1.383 176.646 175.510 -0.411 0.000 1.024 280 N CA 2.166 54.638 53.050 -0.965 0.000 0.852 280 N CB -1.183 36.485 38.487 -1.365 0.000 1.003 280 N HN 0.442 nan 8.380 nan 0.000 0.424 281 E N -0.083 119.902 120.200 -0.359 0.000 2.107 281 E HA -0.016 4.334 4.350 0.000 0.000 0.191 281 E C 1.819 178.282 176.600 -0.229 0.000 0.982 281 E CA 0.288 56.537 56.400 -0.252 0.000 0.809 281 E CB -0.021 29.558 29.700 -0.201 0.000 0.756 281 E HN 0.106 nan 8.360 nan 0.000 0.459 282 L N 0.817 121.919 121.223 -0.203 0.000 2.043 282 L HA -0.208 4.132 4.340 0.000 0.000 0.212 282 L C 2.178 178.905 176.870 -0.238 0.000 1.075 282 L CA 1.625 56.320 54.840 -0.242 0.000 0.752 282 L CB -0.845 41.089 42.059 -0.208 0.000 0.891 282 L HN 0.213 nan 8.230 nan 0.000 0.432 283 L N -1.792 119.361 121.223 -0.117 0.000 2.095 283 L HA -0.164 4.176 4.340 0.000 0.000 0.204 283 L C 2.470 179.254 176.870 -0.143 0.000 1.080 283 L CA 0.856 55.679 54.840 -0.030 0.000 0.759 283 L CB -0.340 41.818 42.059 0.165 0.000 0.914 283 L HN 0.170 nan 8.230 nan 0.000 0.439 284 I N 0.360 120.768 120.570 -0.270 0.000 2.226 284 I HA -0.280 3.890 4.170 0.000 0.000 0.245 284 I C 2.801 178.457 176.117 -0.767 0.000 1.100 284 I CA 1.325 62.220 61.300 -0.675 0.000 1.374 284 I CB -0.362 37.396 38.000 -0.403 0.000 1.057 284 I HN 0.175 nan 8.210 nan 0.000 0.413 285 A N 0.562 123.118 122.820 -0.439 0.000 1.933 285 A HA -0.127 4.193 4.320 0.000 0.000 0.218 285 A C 2.423 179.814 177.584 -0.321 0.000 1.175 285 A CA 1.887 53.715 52.037 -0.349 0.000 0.628 285 A CB -1.437 17.404 19.000 -0.265 0.000 0.814 285 A HN 0.468 nan 8.150 nan 0.000 0.444 286 G N -0.103 108.513 108.800 -0.308 0.000 2.414 286 G HA2 -0.154 3.806 3.960 0.000 0.000 0.215 286 G HA3 -0.154 3.806 3.960 0.000 0.000 0.215 286 G C 1.388 176.237 174.900 -0.084 0.000 1.188 286 G CA 1.265 46.254 45.100 -0.185 0.000 0.783 286 G HN 0.795 nan 8.290 nan 0.000 0.537 287 F N 1.442 121.356 119.950 -0.062 0.000 2.325 287 F HA 0.206 4.733 4.527 0.000 0.000 0.299 287 F C 2.465 178.218 175.800 -0.078 0.000 1.090 287 F CA 0.967 58.934 58.000 -0.055 0.000 1.392 287 F CB -0.711 38.255 39.000 -0.056 0.000 1.053 287 F HN 0.062 nan 8.300 nan 0.000 0.521 288 S N 0.102 115.509 115.700 -0.488 0.000 2.356 288 S HA -0.241 4.230 4.470 0.000 0.000 0.223 288 S C 2.066 176.601 174.600 -0.108 0.000 1.032 288 S CA 1.420 59.454 58.200 -0.277 0.000 1.005 288 S CB -0.898 62.081 63.200 -0.368 0.000 0.867 288 S HN 0.660 nan 8.310 nan 0.000 0.449 289 H N 1.451 120.429 119.070 -0.152 0.000 2.357 289 H HA 0.039 4.595 4.556 0.000 0.000 0.301 289 H C 2.417 177.721 175.328 -0.040 0.000 1.082 289 H CA 1.606 57.601 56.048 -0.089 0.000 1.342 289 H CB -0.099 29.611 29.762 -0.087 0.000 1.389 289 H HN 0.230 nan 8.280 nan 0.000 0.511 290 R N 0.206 120.721 120.500 0.025 0.000 2.159 290 R HA -0.068 4.272 4.340 0.000 0.000 0.237 290 R C 1.891 178.142 176.300 -0.082 0.000 1.131 290 R CA 1.551 57.653 56.100 0.004 0.000 0.982 290 R CB 0.012 30.367 30.300 0.091 0.000 0.868 290 R HN 0.092 nan 8.270 nan 0.000 0.453 291 S N -0.192 115.462 115.700 -0.077 0.000 2.575 291 S HA 0.131 4.601 4.470 0.000 0.000 0.215 291 S C 1.368 175.908 174.600 -0.101 0.000 0.966 291 S CA -0.140 58.013 58.200 -0.078 0.000 0.911 291 S CB 0.064 63.252 63.200 -0.021 0.000 0.780 291 S HN 0.258 nan 8.310 nan 0.000 0.514 292 I N 2.467 122.946 120.570 -0.152 0.000 2.248 292 I HA -0.287 3.883 4.170 0.000 0.000 0.248 292 I C 2.351 178.412 176.117 -0.093 0.000 1.107 292 I CA 1.421 62.635 61.300 -0.144 0.000 1.373 292 I CB -0.184 37.678 38.000 -0.230 0.000 1.055 292 I HN 0.458 nan 8.210 nan 0.000 0.418 293 M N -0.435 119.113 119.600 -0.088 0.000 2.562 293 M HA 0.236 4.716 4.480 0.000 0.000 0.257 293 M C 1.052 177.328 176.300 -0.040 0.000 1.099 293 M CA 0.448 55.717 55.300 -0.051 0.000 1.099 293 M CB -0.388 32.193 32.600 -0.032 0.000 1.427 293 M HN 0.038 nan 8.290 nan 0.000 0.489 294 A N 1.789 124.582 122.820 -0.045 0.000 2.313 294 A HA 0.540 4.860 4.320 0.000 0.000 0.261 294 A C -0.505 177.095 177.584 0.026 0.000 1.090 294 A CA -0.607 51.431 52.037 0.001 0.000 0.807 294 A CB 0.379 19.412 19.000 0.055 0.000 1.055 294 A HN 0.471 nan 8.150 nan 0.000 0.492 295 K N 1.389 121.830 120.400 0.067 0.000 2.307 295 K HA 0.464 4.784 4.320 0.000 0.000 0.263 295 K C -1.039 175.612 176.600 0.085 0.000 0.973 295 K CA -0.560 55.764 56.287 0.062 0.000 0.846 295 K CB 1.091 33.631 32.500 0.067 0.000 1.100 295 K HN 0.533 nan 8.250 nan 0.000 0.438 296 D N 0.986 121.403 120.400 0.028 0.000 2.708 296 D HA -0.161 4.479 4.640 0.000 0.000 0.236 296 D C 0.045 176.259 176.300 -0.144 0.000 1.146 296 D CA 1.738 55.715 54.000 -0.040 0.000 0.662 296 D CB -0.790 39.983 40.800 -0.044 0.000 1.059 296 D HN 0.837 nan 8.370 nan 0.000 0.428 297 G N -0.673 108.122 108.800 -0.009 0.000 2.660 297 G HA2 0.661 4.622 3.960 0.000 0.000 0.290 297 G HA3 0.661 4.622 3.960 0.000 0.000 0.290 297 G C -0.742 174.130 174.900 -0.048 0.000 1.432 297 G CA -0.616 44.455 45.100 -0.049 0.000 0.807 297 G HN 0.268 nan 8.290 nan 0.000 0.485 298 I N -2.058 118.455 120.570 -0.095 0.000 2.646 298 I HA 0.757 4.927 4.170 0.000 0.000 0.299 298 I C -0.961 175.080 176.117 -0.126 0.000 1.036 298 I CA -1.323 59.904 61.300 -0.121 0.000 1.074 298 I CB 2.323 40.169 38.000 -0.257 0.000 1.258 298 I HN 0.281 nan 8.210 nan 0.000 0.430 299 L N 5.507 126.654 121.223 -0.126 0.000 2.276 299 L HA 0.441 4.781 4.340 0.000 0.000 0.286 299 L C -0.639 176.213 176.870 -0.031 0.000 1.024 299 L CA -0.760 53.946 54.840 -0.224 0.000 0.826 299 L CB 1.218 42.908 42.059 -0.616 0.000 1.211 299 L HN 0.456 nan 8.230 nan 0.000 0.422 300 L N 2.238 123.490 121.223 0.048 0.000 2.439 300 L HA 0.291 4.631 4.340 0.000 0.000 0.261 300 L C 1.388 178.383 176.870 0.209 0.000 1.153 300 L CA 0.467 55.353 54.840 0.076 0.000 0.808 300 L CB 1.012 43.094 42.059 0.039 0.000 1.126 300 L HN 0.668 nan 8.230 nan 0.000 0.460 301 A N 0.825 123.734 122.820 0.149 0.000 2.121 301 A HA -0.101 4.219 4.320 0.000 0.000 0.218 301 A C 1.581 179.227 177.584 0.103 0.000 1.154 301 A CA 1.564 53.686 52.037 0.141 0.000 0.679 301 A CB -0.887 18.178 19.000 0.108 0.000 0.795 301 A HN 0.857 nan 8.150 nan 0.000 0.458 302 T N -3.480 111.130 114.554 0.093 0.000 3.148 302 T HA 0.379 4.729 4.350 0.000 0.000 0.253 302 T C 1.298 176.029 174.700 0.051 0.000 1.134 302 T CA 0.813 62.948 62.100 0.059 0.000 1.051 302 T CB -0.185 68.715 68.868 0.053 0.000 0.959 302 T HN 1.562 nan 8.240 nan 0.000 0.525 303 G N 1.100 109.955 108.800 0.090 0.000 2.137 303 G HA2 -0.200 3.760 3.960 0.000 0.000 0.237 303 G HA3 -0.200 3.760 3.960 0.000 0.000 0.237 303 G C -0.164 174.864 174.900 0.213 0.000 1.002 303 G CA -0.040 45.056 45.100 -0.007 0.000 0.702 303 G HN 0.600 nan 8.290 nan 0.000 0.515 304 L N 0.243 121.631 121.223 0.276 0.000 2.334 304 L HA 0.629 4.969 4.340 0.000 0.000 0.272 304 L C 0.516 177.560 176.870 0.289 0.000 1.020 304 L CA -1.227 53.756 54.840 0.239 0.000 0.812 304 L CB 1.761 43.892 42.059 0.120 0.000 1.264 304 L HN 0.344 nan 8.230 nan 0.000 0.439 305 H N 1.942 121.092 119.070 0.134 0.000 2.489 305 H HA 0.520 5.076 4.556 0.000 0.000 0.343 305 H C -1.795 173.576 175.328 0.071 0.000 1.086 305 H CA -0.600 55.483 56.048 0.058 0.000 1.198 305 H CB 2.055 31.854 29.762 0.062 0.000 1.490 305 H HN 0.282 nan 8.280 nan 0.000 0.504 306 V N 6.247 125.926 119.914 -0.392 0.000 2.409 306 V HA 0.109 4.229 4.120 0.000 0.000 0.291 306 V C 0.319 176.173 176.094 -0.399 0.000 1.020 306 V CA -0.762 61.381 62.300 -0.262 0.000 0.848 306 V CB 1.185 32.973 31.823 -0.058 0.000 0.990 306 V HN 0.769 nan 8.190 nan 0.000 0.430 307 H N 4.604 123.451 119.070 -0.371 0.000 2.582 307 H HA 0.246 4.802 4.556 0.000 0.000 0.345 307 H C 1.299 176.475 175.328 -0.253 0.000 1.104 307 H CA -0.059 55.853 56.048 -0.226 0.000 1.390 307 H CB 1.182 30.927 29.762 -0.028 0.000 1.461 307 H HN 0.689 nan 8.280 nan 0.000 0.551 308 R N 2.111 122.218 120.500 -0.654 0.000 2.140 308 R HA -0.225 4.115 4.340 0.000 0.000 0.250 308 R C 2.072 178.272 176.300 -0.166 0.000 1.150 308 R CA 2.381 58.243 56.100 -0.396 0.000 0.966 308 R CB -0.176 29.975 30.300 -0.248 0.000 0.869 308 R HN 0.703 nan 8.270 nan 0.000 0.445 309 S N -0.632 115.183 115.700 0.191 0.000 2.383 309 S HA -0.087 4.383 4.470 0.000 0.000 0.227 309 S C 1.965 176.570 174.600 0.010 0.000 1.026 309 S CA 1.417 59.691 58.200 0.124 0.000 0.981 309 S CB -0.147 63.147 63.200 0.156 0.000 0.818 309 S HN 0.385 nan 8.310 nan 0.000 0.472 310 S N 2.691 118.367 115.700 -0.039 0.000 2.383 310 S HA 0.124 4.594 4.470 0.000 0.000 0.227 310 S C 2.313 176.783 174.600 -0.217 0.000 1.026 310 S CA 0.959 59.091 58.200 -0.113 0.000 0.981 310 S CB -0.861 62.273 63.200 -0.110 0.000 0.818 310 S HN 0.801 nan 8.310 nan 0.000 0.472 311 A N 1.351 123.897 122.820 -0.457 0.000 1.972 311 A HA -0.145 4.175 4.320 0.000 0.000 0.219 311 A C 1.839 179.238 177.584 -0.307 0.000 1.169 311 A CA 1.633 53.305 52.037 -0.608 0.000 0.635 311 A CB -0.724 17.303 19.000 -1.621 0.000 0.810 311 A HN 0.520 nan 8.150 nan 0.000 0.446 312 H N -1.298 117.622 119.070 -0.249 0.000 2.403 312 H HA -0.011 4.545 4.556 0.000 0.000 0.298 312 H C 2.120 177.398 175.328 -0.084 0.000 1.059 312 H CA 1.556 57.532 56.048 -0.121 0.000 1.363 312 H CB -0.124 29.592 29.762 -0.076 0.000 1.410 312 H HN 0.665 nan 8.280 nan 0.000 0.528 313 Q N 0.394 120.210 119.800 0.026 0.000 2.170 313 Q HA -0.065 4.275 4.340 0.000 0.000 0.203 313 Q C 1.693 177.678 176.000 -0.026 0.000 0.976 313 Q CA 1.373 57.176 55.803 0.000 0.000 0.858 313 Q CB -0.037 28.692 28.738 -0.015 0.000 0.907 313 Q HN 0.454 nan 8.270 nan 0.000 0.433 314 A N -0.784 121.998 122.820 -0.062 0.000 2.278 314 A HA 0.388 4.708 4.320 0.000 0.000 0.212 314 A C 1.400 178.961 177.584 -0.037 0.000 1.213 314 A CA 0.567 52.568 52.037 -0.060 0.000 0.840 314 A CB -0.509 18.437 19.000 -0.091 0.000 0.866 314 A HN 0.636 nan 8.150 nan 0.000 0.489 315 G N -1.324 107.453 108.800 -0.038 0.000 2.162 315 G HA2 -0.270 3.690 3.960 0.000 0.000 0.260 315 G HA3 -0.270 3.690 3.960 0.000 0.000 0.260 315 G C 0.761 175.649 174.900 -0.021 0.000 0.976 315 G CA 0.899 45.992 45.100 -0.011 0.000 0.655 315 G HN 1.588 nan 8.290 nan 0.000 0.533 316 V N -1.794 118.063 119.914 -0.096 0.000 3.121 316 V HA 0.675 4.795 4.120 0.000 0.000 0.344 316 V C 2.068 178.033 176.094 -0.215 0.000 1.390 316 V CA 0.951 63.176 62.300 -0.126 0.000 1.177 316 V CB -0.076 31.675 31.823 -0.120 0.000 1.163 316 V HN 0.760 nan 8.190 nan 0.000 0.484 317 G N 1.598 110.127 108.800 -0.451 0.000 2.469 317 G HA2 -0.340 3.620 3.960 0.000 0.000 0.220 317 G HA3 -0.340 3.620 3.960 0.000 0.000 0.220 317 G C 1.492 176.093 174.900 -0.497 0.000 1.136 317 G CA 1.974 46.444 45.100 -1.051 0.000 0.759 317 G HN 0.643 nan 8.290 nan 0.000 0.562 318 T N -0.608 113.795 114.554 -0.251 0.000 2.896 318 T HA -0.018 4.332 4.350 0.000 0.000 0.263 318 T C 2.322 177.028 174.700 0.010 0.000 1.050 318 T CA 1.196 63.259 62.100 -0.063 0.000 1.140 318 T CB -0.144 68.714 68.868 -0.016 0.000 0.877 318 T HN 0.085 nan 8.240 nan 0.000 0.457 319 I N 0.301 120.876 120.570 0.009 0.000 2.353 319 I HA 0.161 4.331 4.170 0.000 0.000 0.248 319 I C 1.837 177.986 176.117 0.053 0.000 1.119 319 I CA 0.592 61.905 61.300 0.023 0.000 1.417 319 I CB -0.912 37.075 38.000 -0.022 0.000 1.078 319 I HN 0.334 nan 8.210 nan 0.000 0.421 320 F N 1.548 121.442 119.950 -0.093 0.000 2.091 320 F HA -0.329 4.199 4.527 0.000 0.000 0.299 320 F C 2.233 178.025 175.800 -0.013 0.000 1.103 320 F CA 2.330 60.297 58.000 -0.054 0.000 1.228 320 F CB -0.358 38.592 39.000 -0.084 0.000 0.984 320 F HN 0.167 nan 8.300 nan 0.000 0.477 321 D N -0.434 120.119 120.400 0.255 0.000 2.144 321 D HA -0.136 4.504 4.640 0.000 0.000 0.199 321 D C 2.400 178.735 176.300 0.058 0.000 0.984 321 D CA 1.000 55.108 54.000 0.180 0.000 0.834 321 D CB -0.325 40.598 40.800 0.204 0.000 0.955 321 D HN 0.324 nan 8.370 nan 0.000 0.465 322 R N 0.294 120.812 120.500 0.031 0.000 2.081 322 R HA -0.076 4.264 4.340 0.000 0.000 0.235 322 R C 2.371 178.639 176.300 -0.053 0.000 1.131 322 R CA 0.620 56.714 56.100 -0.011 0.000 0.960 322 R CB -0.378 29.916 30.300 -0.010 0.000 0.856 322 R HN 0.090 nan 8.270 nan 0.000 0.436 323 V N 1.750 121.610 119.914 -0.090 0.000 2.261 323 V HA -0.258 3.862 4.120 0.000 0.000 0.246 323 V C 2.365 178.372 176.094 -0.144 0.000 1.047 323 V CA 1.779 63.994 62.300 -0.143 0.000 1.015 323 V CB -0.461 31.256 31.823 -0.176 0.000 0.642 323 V HN 0.290 nan 8.190 nan 0.000 0.446 324 L N -0.380 120.754 121.223 -0.149 0.000 2.042 324 L HA -0.205 4.135 4.340 0.000 0.000 0.210 324 L C 2.505 179.340 176.870 -0.058 0.000 1.076 324 L CA 2.129 56.910 54.840 -0.097 0.000 0.749 324 L CB -1.052 40.979 42.059 -0.047 0.000 0.893 324 L HN 0.372 nan 8.230 nan 0.000 0.432 325 T N -1.377 113.153 114.554 -0.040 0.000 2.939 325 T HA -0.061 4.289 4.350 0.000 0.000 0.254 325 T C 1.663 176.337 174.700 -0.042 0.000 1.041 325 T CA 0.906 62.989 62.100 -0.029 0.000 1.142 325 T CB 0.067 68.928 68.868 -0.011 0.000 0.874 325 T HN 0.363 nan 8.240 nan 0.000 0.452 326 E N -0.239 119.929 120.200 -0.054 0.000 2.415 326 E HA 0.166 4.517 4.350 0.000 0.000 0.197 326 E C 1.062 177.616 176.600 -0.075 0.000 1.007 326 E CA 0.187 56.552 56.400 -0.058 0.000 0.890 326 E CB 0.339 30.005 29.700 -0.057 0.000 0.891 326 E HN 0.173 nan 8.360 nan 0.000 0.496 327 L N -0.762 120.406 121.223 -0.092 0.000 2.777 327 L HA 0.059 4.399 4.340 0.000 0.000 0.172 327 L C 2.048 178.858 176.870 -0.101 0.000 1.179 327 L CA 0.623 55.396 54.840 -0.111 0.000 0.859 327 L CB -0.771 41.193 42.059 -0.159 0.000 1.269 327 L HN -0.079 nan 8.230 nan 0.000 0.511 328 V N 0.601 120.450 119.914 -0.109 0.000 2.261 328 V HA -0.252 3.868 4.120 0.000 0.000 0.246 328 V C 2.702 178.751 176.094 -0.075 0.000 1.047 328 V CA 1.833 64.074 62.300 -0.098 0.000 1.015 328 V CB -1.277 30.487 31.823 -0.099 0.000 0.642 328 V HN 0.460 nan 8.190 nan 0.000 0.446 329 A N -0.520 122.263 122.820 -0.062 0.000 1.972 329 A HA -0.185 4.135 4.320 0.000 0.000 0.219 329 A C 2.276 179.834 177.584 -0.044 0.000 1.169 329 A CA 1.656 53.666 52.037 -0.045 0.000 0.635 329 A CB -0.323 18.657 19.000 -0.033 0.000 0.810 329 A HN 0.553 nan 8.150 nan 0.000 0.446 330 K N -1.262 119.108 120.400 -0.049 0.000 2.262 330 K HA 0.165 4.486 4.320 0.000 0.000 0.200 330 K C 1.897 178.472 176.600 -0.042 0.000 1.049 330 K CA 0.769 57.029 56.287 -0.044 0.000 0.979 330 K CB -0.171 32.300 32.500 -0.049 0.000 0.773 330 K HN 0.481 nan 8.250 nan 0.000 0.474 331 M N 0.553 120.126 119.600 -0.044 0.000 2.175 331 M HA -0.146 4.334 4.480 0.000 0.000 0.264 331 M C 2.413 178.693 176.300 -0.034 0.000 1.063 331 M CA 1.508 56.793 55.300 -0.025 0.000 1.119 331 M CB -0.104 32.484 32.600 -0.020 0.000 1.377 331 M HN 0.054 nan 8.290 nan 0.000 0.415 332 R N 0.497 120.966 120.500 -0.051 0.000 2.057 332 R HA -0.145 4.195 4.340 0.000 0.000 0.229 332 R C 1.530 177.813 176.300 -0.029 0.000 1.136 332 R CA 1.927 57.998 56.100 -0.048 0.000 0.952 332 R CB -0.231 30.038 30.300 -0.051 0.000 0.848 332 R HN 0.285 nan 8.270 nan 0.000 0.430 333 D N 1.184 121.567 120.400 -0.028 0.000 2.158 333 D HA -0.224 4.416 4.640 0.000 0.000 0.197 333 D C 1.828 178.115 176.300 -0.022 0.000 0.995 333 D CA 1.909 55.896 54.000 -0.021 0.000 0.846 333 D CB -0.225 40.562 40.800 -0.021 0.000 0.941 333 D HN 0.538 nan 8.370 nan 0.000 0.456 334 M N -0.861 118.721 119.600 -0.032 0.000 2.428 334 M HA 0.213 4.693 4.480 0.000 0.000 0.239 334 M C -0.402 175.868 176.300 -0.050 0.000 1.121 334 M CA 0.066 55.337 55.300 -0.048 0.000 1.019 334 M CB 0.196 32.755 32.600 -0.068 0.000 1.485 334 M HN -0.344 nan 8.290 nan 0.000 0.484 335 K N 2.167 122.557 120.400 -0.016 0.000 3.419 335 K HA -0.122 4.198 4.320 0.000 0.000 0.272 335 K C -0.138 176.481 176.600 0.031 0.000 0.973 335 K CA 0.676 56.975 56.287 0.019 0.000 0.749 335 K CB -1.591 30.938 32.500 0.048 0.000 1.403 335 K HN 0.698 nan 8.250 nan 0.000 0.456 336 M N 2.266 121.891 119.600 0.043 0.000 2.284 336 M HA -0.035 4.445 4.480 0.000 0.000 0.351 336 M C 0.472 176.906 176.300 0.222 0.000 1.443 336 M CA 0.455 55.805 55.300 0.083 0.000 1.031 336 M CB 0.229 32.890 32.600 0.101 0.000 1.893 336 M HN 0.345 nan 8.290 nan 0.000 0.456 337 D N 4.337 124.848 120.400 0.185 0.000 2.388 337 D HA 0.206 4.846 4.640 0.000 0.000 0.254 337 D C 0.324 176.637 176.300 0.021 0.000 1.111 337 D CA -0.449 53.678 54.000 0.212 0.000 0.993 337 D CB 0.712 41.691 40.800 0.298 0.000 1.118 337 D HN 0.579 nan 8.370 nan 0.000 0.502 338 K N -0.734 119.666 120.400 0.000 0.000 2.152 338 K HA -0.111 4.209 4.320 0.000 0.000 0.206 338 K C 1.788 178.307 176.600 -0.136 0.000 1.048 338 K CA 1.481 57.683 56.287 -0.142 0.000 0.933 338 K CB -0.255 32.226 32.500 -0.032 0.000 0.721 338 K HN 0.459 nan 8.250 nan 0.000 0.447 339 T N 1.326 115.806 114.554 -0.122 0.000 2.737 339 T HA -0.114 4.236 4.350 0.000 0.000 0.265 339 T C 1.526 176.078 174.700 -0.246 0.000 1.038 339 T CA 1.309 63.240 62.100 -0.283 0.000 1.144 339 T CB -0.101 68.373 68.868 -0.657 0.000 0.866 339 T HN 0.344 nan 8.240 nan 0.000 0.434 340 E N 0.817 120.938 120.200 -0.132 0.000 2.110 340 E HA -0.085 4.265 4.350 0.000 0.000 0.193 340 E C 2.156 178.718 176.600 -0.062 0.000 0.988 340 E CA 0.753 57.137 56.400 -0.026 0.000 0.804 340 E CB -0.267 29.478 29.700 0.075 0.000 0.745 340 E HN 0.256 nan 8.360 nan 0.000 0.458 341 L N 0.910 122.044 121.223 -0.149 0.000 2.027 341 L HA -0.028 4.312 4.340 0.000 0.000 0.206 341 L C 2.232 179.035 176.870 -0.112 0.000 1.074 341 L CA 2.211 56.933 54.840 -0.197 0.000 0.745 341 L CB -0.790 40.989 42.059 -0.466 0.000 0.898 341 L HN 0.090 nan 8.230 nan 0.000 0.433 342 G N -1.154 107.603 108.800 -0.072 0.000 2.418 342 G HA2 -0.265 3.695 3.960 0.000 0.000 0.217 342 G HA3 -0.265 3.695 3.960 0.000 0.000 0.217 342 G C 1.556 176.525 174.900 0.115 0.000 1.158 342 G CA 0.996 46.143 45.100 0.077 0.000 0.771 342 G HN 0.547 nan 8.290 nan 0.000 0.545 343 C N 0.203 119.529 119.300 0.044 0.000 2.436 343 C HA 0.042 4.502 4.460 0.000 0.000 0.277 343 C C 2.910 177.962 174.990 0.104 0.000 1.241 343 C CA 0.611 59.680 59.018 0.085 0.000 1.721 343 C CB -1.137 26.649 27.740 0.077 0.000 2.043 343 C HN 0.440 nan 8.230 nan 0.000 0.472 344 L N 0.268 121.522 121.223 0.052 0.000 2.042 344 L HA -0.209 4.131 4.340 0.000 0.000 0.210 344 L C 2.856 179.742 176.870 0.027 0.000 1.076 344 L CA 1.660 56.518 54.840 0.029 0.000 0.749 344 L CB -0.600 41.444 42.059 -0.025 0.000 0.893 344 L HN 0.381 nan 8.230 nan 0.000 0.432 345 R N -0.435 120.075 120.500 0.018 0.000 2.115 345 R HA -0.094 4.246 4.340 0.000 0.000 0.230 345 R C 2.399 178.806 176.300 0.177 0.000 1.111 345 R CA 1.112 57.214 56.100 0.003 0.000 0.976 345 R CB -0.405 29.784 30.300 -0.184 0.000 0.870 345 R HN 0.357 nan 8.270 nan 0.000 0.445 346 A N 0.708 123.663 122.820 0.224 0.000 1.898 346 A HA -0.084 4.236 4.320 0.000 0.000 0.216 346 A C 2.324 179.950 177.584 0.070 0.000 1.181 346 A CA 1.106 53.198 52.037 0.092 0.000 0.620 346 A CB -0.485 18.573 19.000 0.096 0.000 0.819 346 A HN 0.094 nan 8.150 nan 0.000 0.442 347 V N -0.263 119.755 119.914 0.175 0.000 2.324 347 V HA -0.260 3.860 4.120 0.000 0.000 0.250 347 V C 2.567 178.751 176.094 0.149 0.000 1.060 347 V CA 2.146 64.580 62.300 0.224 0.000 1.042 347 V CB -0.748 31.194 31.823 0.198 0.000 0.650 347 V HN 0.376 nan 8.190 nan 0.000 0.450 348 V N -0.444 119.511 119.914 0.070 0.000 2.427 348 V HA -0.209 3.911 4.120 0.000 0.000 0.248 348 V C 2.316 178.426 176.094 0.027 0.000 1.051 348 V CA 1.978 64.297 62.300 0.031 0.000 1.048 348 V CB -0.475 31.332 31.823 -0.027 0.000 0.666 348 V HN 0.547 nan 8.190 nan 0.000 0.456 349 L N -0.328 120.878 121.223 -0.029 0.000 2.083 349 L HA -0.015 4.325 4.340 0.000 0.000 0.209 349 L C 1.262 178.078 176.870 -0.091 0.000 1.083 349 L CA 1.731 56.506 54.840 -0.109 0.000 0.752 349 L CB -0.526 41.367 42.059 -0.278 0.000 0.899 349 L HN 0.283 nan 8.230 nan 0.000 0.433 350 F N 0.990 121.037 119.950 0.162 0.000 2.666 350 F HA 0.172 4.699 4.527 0.000 0.000 0.362 350 F C 0.583 176.455 175.800 0.119 0.000 1.190 350 F CA -0.670 57.419 58.000 0.149 0.000 1.328 350 F CB -0.742 38.336 39.000 0.130 0.000 1.682 350 F HN 0.126 nan 8.300 nan 0.000 0.623 351 N N 3.786 122.640 118.700 0.257 0.000 2.469 351 N HA 0.135 4.875 4.740 0.000 0.000 0.239 351 N C -1.642 173.961 175.510 0.155 0.000 1.053 351 N CA -2.551 50.603 53.050 0.174 0.000 0.937 351 N CB 0.872 39.429 38.487 0.118 0.000 1.163 351 N HN 0.053 nan 8.380 nan 0.000 0.509 352 P HA 0.046 nan 4.420 nan 0.000 0.242 352 P C -0.334 177.012 177.300 0.077 0.000 1.197 352 P CA 0.499 63.661 63.100 0.104 0.000 0.765 352 P CB 0.531 32.285 31.700 0.090 0.000 0.936 353 D N 0.039 120.482 120.400 0.072 0.000 2.340 353 D HA 0.121 4.761 4.640 0.000 0.000 0.220 353 D C 0.965 177.297 176.300 0.052 0.000 1.039 353 D CA 0.135 54.166 54.000 0.052 0.000 0.866 353 D CB -0.030 40.794 40.800 0.040 0.000 0.913 353 D HN 0.138 nan 8.370 nan 0.000 0.523 354 A N 1.188 124.049 122.820 0.067 0.000 2.425 354 A HA 0.171 4.491 4.320 0.000 0.000 0.249 354 A C 0.655 178.274 177.584 0.058 0.000 1.084 354 A CA -0.350 51.727 52.037 0.067 0.000 0.781 354 A CB 0.633 19.686 19.000 0.089 0.000 1.019 354 A HN -0.202 nan 8.150 nan 0.000 0.490 355 K N 0.887 121.318 120.400 0.051 0.000 2.382 355 K HA 0.351 4.671 4.320 0.000 0.000 0.275 355 K C 1.182 177.809 176.600 0.044 0.000 1.009 355 K CA 0.990 57.302 56.287 0.042 0.000 0.970 355 K CB 0.415 32.936 32.500 0.035 0.000 0.934 355 K HN 1.642 nan 8.250 nan 0.000 0.479 356 G N 1.449 110.270 108.800 0.035 0.000 2.176 356 G HA2 -0.258 3.702 3.960 0.000 0.000 0.253 356 G HA3 -0.258 3.702 3.960 0.000 0.000 0.253 356 G C 0.169 175.089 174.900 0.033 0.000 0.979 356 G CA -0.207 44.913 45.100 0.032 0.000 0.641 356 G HN 0.461 nan 8.290 nan 0.000 0.530 357 L N 1.018 122.264 121.223 0.038 0.000 2.525 357 L HA 0.158 4.498 4.340 0.000 0.000 0.278 357 L C 2.055 178.939 176.870 0.022 0.000 1.218 357 L CA 0.955 55.817 54.840 0.037 0.000 0.878 357 L CB 0.621 42.708 42.059 0.046 0.000 1.127 357 L HN 0.282 nan 8.230 nan 0.000 0.492 358 T N 1.435 115.997 114.554 0.014 0.000 2.781 358 T HA -0.020 4.330 4.350 0.000 0.000 0.252 358 T C 1.136 175.836 174.700 0.001 0.000 1.039 358 T CA 0.873 62.975 62.100 0.005 0.000 1.147 358 T CB 0.032 68.899 68.868 -0.002 0.000 0.865 358 T HN 0.686 nan 8.240 nan 0.000 0.423 359 A N 1.950 124.768 122.820 -0.004 0.000 3.019 359 A HA 0.475 4.795 4.320 0.000 0.000 0.262 359 A C 1.867 179.448 177.584 -0.005 0.000 1.509 359 A CA -0.272 51.757 52.037 -0.013 0.000 1.159 359 A CB -1.085 17.899 19.000 -0.028 0.000 1.042 359 A HN 0.249 nan 8.150 nan 0.000 0.641 360 V N 0.088 120.006 119.914 0.006 0.000 2.277 360 V HA -0.376 3.744 4.120 0.000 0.000 0.255 360 V C 2.727 178.823 176.094 0.004 0.000 1.074 360 V CA 2.688 64.998 62.300 0.015 0.000 1.058 360 V CB -0.516 31.317 31.823 0.017 0.000 0.656 360 V HN 0.850 nan 8.190 nan 0.000 0.449 361 Q N -1.266 118.527 119.800 -0.012 0.000 2.269 361 Q HA -0.172 4.168 4.340 0.000 0.000 0.201 361 Q C 2.294 178.266 176.000 -0.046 0.000 0.946 361 Q CA 1.191 56.982 55.803 -0.021 0.000 0.877 361 Q CB 0.129 28.854 28.738 -0.023 0.000 0.963 361 Q HN 0.764 nan 8.270 nan 0.000 0.472 362 E N -0.573 119.594 120.200 -0.056 0.000 2.051 362 E HA -0.171 4.180 4.350 0.000 0.000 0.192 362 E C 1.931 178.455 176.600 -0.127 0.000 0.991 362 E CA 1.402 57.746 56.400 -0.093 0.000 0.799 362 E CB 0.188 29.838 29.700 -0.083 0.000 0.748 362 E HN 0.126 nan 8.360 nan 0.000 0.449 363 V N 0.892 120.765 119.914 -0.068 0.000 2.407 363 V HA -0.251 3.869 4.120 0.000 0.000 0.248 363 V C 2.149 178.209 176.094 -0.057 0.000 1.055 363 V CA 2.046 64.319 62.300 -0.046 0.000 1.049 363 V CB -0.485 31.397 31.823 0.098 0.000 0.662 363 V HN 0.296 nan 8.190 nan 0.000 0.455 364 E N -0.241 119.946 120.200 -0.023 0.000 2.118 364 E HA -0.272 4.078 4.350 0.000 0.000 0.195 364 E C 2.537 179.098 176.600 -0.066 0.000 0.992 364 E CA 1.710 58.107 56.400 -0.005 0.000 0.804 364 E CB -0.155 29.553 29.700 0.013 0.000 0.741 364 E HN 0.755 nan 8.360 nan 0.000 0.458 365 Q N 0.485 120.215 119.800 -0.118 0.000 2.123 365 Q HA -0.062 4.279 4.340 0.000 0.000 0.199 365 Q C 2.058 177.915 176.000 -0.239 0.000 0.966 365 Q CA 1.202 56.911 55.803 -0.157 0.000 0.845 365 Q CB -0.778 27.874 28.738 -0.143 0.000 0.907 365 Q HN 0.307 nan 8.270 nan 0.000 0.439 366 L N -0.105 120.905 121.223 -0.354 0.000 2.083 366 L HA -0.171 4.169 4.340 0.000 0.000 0.209 366 L C 2.943 179.570 176.870 -0.406 0.000 1.083 366 L CA 1.910 56.404 54.840 -0.578 0.000 0.752 366 L CB -0.397 40.893 42.059 -1.282 0.000 0.899 366 L HN 0.530 nan 8.230 nan 0.000 0.433 367 R N 0.775 121.157 120.500 -0.196 0.000 2.092 367 R HA -0.164 4.176 4.340 0.000 0.000 0.231 367 R C 2.285 178.479 176.300 -0.177 0.000 1.119 367 R CA 1.650 57.793 56.100 0.071 0.000 0.970 367 R CB -0.252 30.192 30.300 0.239 0.000 0.864 367 R HN 0.349 nan 8.270 nan 0.000 0.440 368 E N 1.916 121.908 120.200 -0.346 0.000 2.110 368 E HA -0.178 4.172 4.350 0.000 0.000 0.193 368 E C 1.879 178.068 176.600 -0.685 0.000 0.988 368 E CA 1.481 57.411 56.400 -0.783 0.000 0.804 368 E CB -0.361 29.138 29.700 -0.334 0.000 0.745 368 E HN 0.281 nan 8.360 nan 0.000 0.458 369 K N 0.199 120.396 120.400 -0.339 0.000 1.985 369 K HA -0.044 4.276 4.320 0.000 0.000 0.210 369 K C 2.338 178.864 176.600 -0.122 0.000 1.047 369 K CA 1.289 57.460 56.287 -0.194 0.000 0.932 369 K CB -1.118 31.309 32.500 -0.121 0.000 0.716 369 K HN 0.351 nan 8.250 nan 0.000 0.439 370 V N 1.599 121.487 119.914 -0.043 0.000 2.252 370 V HA -0.295 3.825 4.120 0.000 0.000 0.249 370 V C 2.425 178.605 176.094 0.142 0.000 1.056 370 V CA 2.354 64.714 62.300 0.101 0.000 1.022 370 V CB -0.881 31.086 31.823 0.241 0.000 0.641 370 V HN 0.396 nan 8.190 nan 0.000 0.445 371 Y N 0.334 120.745 120.300 0.185 0.000 2.395 371 Y HA 0.254 4.804 4.550 0.000 0.000 0.293 371 Y C 2.319 178.341 175.900 0.204 0.000 1.123 371 Y CA 0.858 59.118 58.100 0.268 0.000 1.227 371 Y CB -0.880 37.781 38.460 0.335 0.000 1.012 371 Y HN 0.075 nan 8.280 nan 0.000 0.552 372 A N 1.059 123.903 122.820 0.041 0.000 1.902 372 A HA -0.167 4.153 4.320 0.000 0.000 0.217 372 A C 2.337 179.939 177.584 0.030 0.000 1.181 372 A CA 1.985 54.045 52.037 0.038 0.000 0.623 372 A CB -1.124 17.849 19.000 -0.044 0.000 0.818 372 A HN 0.524 nan 8.150 nan 0.000 0.443 373 S N -0.265 115.465 115.700 0.050 0.000 2.383 373 S HA -0.126 4.344 4.470 0.000 0.000 0.227 373 S C 1.827 176.504 174.600 0.128 0.000 1.026 373 S CA 1.306 59.550 58.200 0.074 0.000 0.981 373 S CB -0.481 62.761 63.200 0.070 0.000 0.818 373 S HN 0.471 nan 8.310 nan 0.000 0.472 374 L N 2.144 123.474 121.223 0.178 0.000 2.046 374 L HA -0.070 4.271 4.340 0.000 0.000 0.208 374 L C 2.320 179.301 176.870 0.185 0.000 1.077 374 L CA 1.917 56.912 54.840 0.259 0.000 0.747 374 L CB -0.684 41.598 42.059 0.372 0.000 0.896 374 L HN 0.333 nan 8.230 nan 0.000 0.432 375 E N -0.979 119.152 120.200 -0.115 0.000 2.077 375 E HA -0.254 4.097 4.350 0.000 0.000 0.193 375 E C 2.066 178.533 176.600 -0.222 0.000 0.989 375 E CA 1.020 57.027 56.400 -0.655 0.000 0.800 375 E CB -0.114 28.897 29.700 -1.149 0.000 0.746 375 E HN 0.507 nan 8.360 nan 0.000 0.452 376 E N 0.168 120.316 120.200 -0.087 0.000 2.023 376 E HA -0.232 4.118 4.350 0.000 0.000 0.196 376 E C 1.923 178.561 176.600 0.063 0.000 1.003 376 E CA 1.395 57.788 56.400 -0.012 0.000 0.809 376 E CB -0.575 29.136 29.700 0.018 0.000 0.755 376 E HN 0.415 nan 8.360 nan 0.000 0.449 377 Y N 1.358 121.670 120.300 0.019 0.000 2.114 377 Y HA -0.277 4.273 4.550 0.000 0.000 0.282 377 Y C 2.572 178.532 175.900 0.100 0.000 1.165 377 Y CA 2.593 60.728 58.100 0.057 0.000 1.148 377 Y CB -0.759 37.754 38.460 0.087 0.000 0.972 377 Y HN 0.018 nan 8.280 nan 0.000 0.504 378 T N 0.595 115.269 114.554 0.199 0.000 2.684 378 T HA -0.167 4.183 4.350 0.000 0.000 0.267 378 T C 1.845 176.599 174.700 0.091 0.000 1.036 378 T CA 1.733 63.955 62.100 0.203 0.000 1.148 378 T CB -0.140 68.917 68.868 0.314 0.000 0.863 378 T HN 0.179 nan 8.240 nan 0.000 0.436 379 K N 1.396 121.804 120.400 0.013 0.000 2.097 379 K HA -0.029 4.292 4.320 0.000 0.000 0.206 379 K C 2.686 179.260 176.600 -0.042 0.000 1.049 379 K CA 1.563 57.845 56.287 -0.009 0.000 0.933 379 K CB -0.672 31.803 32.500 -0.041 0.000 0.717 379 K HN 0.560 nan 8.250 nan 0.000 0.442 380 S N -0.023 115.616 115.700 -0.102 0.000 2.412 380 S HA 0.021 4.491 4.470 0.000 0.000 0.223 380 S C 2.032 176.480 174.600 -0.253 0.000 1.048 380 S CA 0.117 58.230 58.200 -0.144 0.000 0.954 380 S CB -0.068 63.059 63.200 -0.123 0.000 0.840 380 S HN -0.001 nan 8.310 nan 0.000 0.503 381 R N 0.207 120.438 120.500 -0.448 0.000 2.285 381 R HA 0.238 4.578 4.340 0.000 0.000 0.213 381 R C -0.312 175.466 176.300 -0.871 0.000 1.068 381 R CA 0.747 56.432 56.100 -0.691 0.000 1.004 381 R CB -0.475 29.200 30.300 -1.041 0.000 0.873 381 R HN 0.685 nan 8.270 nan 0.000 0.467 382 Y N -1.575 118.641 120.300 -0.140 0.000 2.779 382 Y HA 0.245 4.795 4.550 0.000 0.000 0.271 382 Y C -1.774 174.103 175.900 -0.038 0.000 0.940 382 Y CA -1.454 56.608 58.100 -0.062 0.000 1.112 382 Y CB 1.475 39.918 38.460 -0.028 0.000 1.200 382 Y HN 0.020 nan 8.280 nan 0.000 0.643 383 P HA -0.067 nan 4.420 nan 0.000 0.239 383 P C 1.111 178.438 177.300 0.044 0.000 1.184 383 P CA 1.401 64.518 63.100 0.029 0.000 0.760 383 P CB 0.196 31.887 31.700 -0.014 0.000 0.884 384 E N 0.681 120.918 120.200 0.063 0.000 2.478 384 E HA -0.102 4.248 4.350 0.000 0.000 0.198 384 E C 0.821 177.462 176.600 0.069 0.000 1.046 384 E CA 0.623 57.059 56.400 0.060 0.000 0.870 384 E CB -0.677 29.058 29.700 0.060 0.000 0.818 384 E HN 0.468 nan 8.360 nan 0.000 0.527 385 E N 0.071 120.326 120.200 0.092 0.000 2.683 385 E HA 0.162 4.512 4.350 0.000 0.000 0.224 385 E C -1.887 174.755 176.600 0.070 0.000 1.046 385 E CA -1.773 54.671 56.400 0.074 0.000 0.811 385 E CB 1.678 31.420 29.700 0.070 0.000 1.296 385 E HN 0.170 nan 8.360 nan 0.000 0.421 386 P HA -0.121 nan 4.420 nan 0.000 0.218 386 P C 1.218 178.563 177.300 0.074 0.000 1.149 386 P CA 0.771 63.906 63.100 0.059 0.000 0.817 386 P CB 0.274 32.000 31.700 0.043 0.000 0.785 387 G N -0.385 108.450 108.800 0.057 0.000 2.848 387 G HA2 -0.134 3.826 3.960 0.000 0.000 0.208 387 G HA3 -0.134 3.826 3.960 0.000 0.000 0.208 387 G C 1.689 176.626 174.900 0.061 0.000 1.152 387 G CA -0.174 44.958 45.100 0.053 0.000 0.789 387 G HN 0.220 nan 8.290 nan 0.000 0.531 388 R N -0.710 119.838 120.500 0.080 0.000 2.092 388 R HA -0.069 4.271 4.340 0.000 0.000 0.231 388 R C 2.024 178.394 176.300 0.117 0.000 1.119 388 R CA 1.035 57.169 56.100 0.056 0.000 0.970 388 R CB -0.311 30.000 30.300 0.018 0.000 0.864 388 R HN 0.368 nan 8.270 nan 0.000 0.440 389 F N 1.074 121.032 119.950 0.012 0.000 2.060 389 F HA -0.095 4.433 4.527 0.000 0.000 0.295 389 F C 2.130 177.930 175.800 -0.001 0.000 1.120 389 F CA 1.337 59.353 58.000 0.026 0.000 1.205 389 F CB -0.875 38.152 39.000 0.045 0.000 0.986 389 F HN 0.061 nan 8.300 nan 0.000 0.470 390 A N 0.440 123.197 122.820 -0.106 0.000 1.915 390 A HA -0.365 3.955 4.320 0.000 0.000 0.220 390 A C 2.348 179.825 177.584 -0.179 0.000 1.198 390 A CA 2.502 54.418 52.037 -0.203 0.000 0.647 390 A CB -1.159 17.799 19.000 -0.069 0.000 0.825 390 A HN 0.531 nan 8.150 nan 0.000 0.456 391 K N -0.515 119.828 120.400 -0.096 0.000 2.097 391 K HA -0.062 4.258 4.320 0.000 0.000 0.206 391 K C 1.912 178.451 176.600 -0.101 0.000 1.049 391 K CA 1.393 57.632 56.287 -0.080 0.000 0.933 391 K CB -0.305 32.165 32.500 -0.049 0.000 0.717 391 K HN 0.502 nan 8.250 nan 0.000 0.442 392 L N 0.715 121.873 121.223 -0.109 0.000 2.027 392 L HA -0.178 4.163 4.340 0.000 0.000 0.206 392 L C 2.371 179.146 176.870 -0.158 0.000 1.074 392 L CA 1.041 55.817 54.840 -0.106 0.000 0.745 392 L CB -0.364 41.661 42.059 -0.057 0.000 0.898 392 L HN 0.248 nan 8.230 nan 0.000 0.433 393 L N -0.889 120.173 121.223 -0.269 0.000 2.093 393 L HA -0.196 4.144 4.340 0.000 0.000 0.208 393 L C 2.096 178.857 176.870 -0.182 0.000 1.085 393 L CA 0.466 55.145 54.840 -0.267 0.000 0.755 393 L CB -0.373 41.426 42.059 -0.434 0.000 0.904 393 L HN 0.259 nan 8.230 nan 0.000 0.435 394 L N -0.076 121.047 121.223 -0.166 0.000 2.700 394 L HA -0.122 4.218 4.340 0.000 0.000 0.240 394 L C 2.157 178.968 176.870 -0.098 0.000 1.162 394 L CA 1.206 55.974 54.840 -0.120 0.000 0.874 394 L CB -1.208 40.789 42.059 -0.103 0.000 1.001 394 L HN 0.129 nan 8.230 nan 0.000 0.447 395 R N -1.480 118.960 120.500 -0.101 0.000 2.280 395 R HA 0.131 4.471 4.340 0.000 0.000 0.195 395 R C 2.003 178.248 176.300 -0.092 0.000 0.935 395 R CA 0.269 56.315 56.100 -0.090 0.000 1.033 395 R CB 0.027 30.276 30.300 -0.085 0.000 0.964 395 R HN 0.260 nan 8.270 nan 0.000 0.489 396 L N 0.314 121.481 121.223 -0.094 0.000 2.093 396 L HA -0.039 4.301 4.340 0.000 0.000 0.208 396 L C -0.787 176.034 176.870 -0.081 0.000 1.085 396 L CA 1.171 55.958 54.840 -0.087 0.000 0.755 396 L CB -1.192 40.818 42.059 -0.080 0.000 0.904 396 L HN 0.111 nan 8.230 nan 0.000 0.435 397 P HA -0.176 nan 4.420 nan 0.000 0.215 397 P C 1.568 178.827 177.300 -0.069 0.000 1.153 397 P CA 1.773 64.833 63.100 -0.067 0.000 0.853 397 P CB 0.016 31.678 31.700 -0.062 0.000 0.788 398 A N -0.709 122.067 122.820 -0.073 0.000 1.940 398 A HA -0.193 4.127 4.320 0.000 0.000 0.219 398 A C 2.140 179.672 177.584 -0.087 0.000 1.176 398 A CA 1.499 53.492 52.037 -0.073 0.000 0.631 398 A CB -1.670 17.285 19.000 -0.074 0.000 0.814 398 A HN 0.149 nan 8.150 nan 0.000 0.446 399 L N -0.429 120.734 121.223 -0.101 0.000 2.046 399 L HA -0.113 4.227 4.340 0.000 0.000 0.208 399 L C 2.384 179.185 176.870 -0.115 0.000 1.077 399 L CA 2.376 57.142 54.840 -0.124 0.000 0.747 399 L CB -0.680 41.300 42.059 -0.132 0.000 0.896 399 L HN 0.397 nan 8.230 nan 0.000 0.432 400 R N -0.615 119.828 120.500 -0.095 0.000 2.080 400 R HA -0.153 4.187 4.340 0.000 0.000 0.236 400 R C 2.607 178.859 176.300 -0.081 0.000 1.137 400 R CA 2.014 58.062 56.100 -0.087 0.000 0.943 400 R CB -1.217 29.042 30.300 -0.068 0.000 0.846 400 R HN 0.493 nan 8.270 nan 0.000 0.431 401 S N -0.483 115.175 115.700 -0.070 0.000 2.359 401 S HA -0.081 4.389 4.470 0.000 0.000 0.224 401 S C 1.954 176.520 174.600 -0.057 0.000 1.035 401 S CA 1.596 59.762 58.200 -0.057 0.000 1.018 401 S CB -0.298 62.871 63.200 -0.051 0.000 0.876 401 S HN 0.406 nan 8.310 nan 0.000 0.448 402 I N 1.105 121.634 120.570 -0.068 0.000 2.394 402 I HA -0.051 4.119 4.170 0.000 0.000 0.251 402 I C 2.615 178.690 176.117 -0.070 0.000 1.136 402 I CA 0.886 62.150 61.300 -0.061 0.000 1.425 402 I CB -0.780 37.172 38.000 -0.079 0.000 1.079 402 I HN 0.434 nan 8.210 nan 0.000 0.425 403 G N 1.336 110.073 108.800 -0.105 0.000 2.446 403 G HA2 -0.210 3.750 3.960 0.000 0.000 0.217 403 G HA3 -0.210 3.750 3.960 0.000 0.000 0.217 403 G C 1.695 176.527 174.900 -0.114 0.000 1.168 403 G CA 0.569 45.583 45.100 -0.143 0.000 0.771 403 G HN 0.266 nan 8.290 nan 0.000 0.551 404 L N -0.033 121.143 121.223 -0.079 0.000 2.046 404 L HA -0.032 4.308 4.340 0.000 0.000 0.208 404 L C 2.756 179.618 176.870 -0.013 0.000 1.077 404 L CA 1.453 56.266 54.840 -0.045 0.000 0.747 404 L CB -0.270 41.764 42.059 -0.041 0.000 0.896 404 L HN 0.166 nan 8.230 nan 0.000 0.432 405 K N -0.016 120.381 120.400 -0.004 0.000 2.097 405 K HA -0.130 4.190 4.320 0.000 0.000 0.205 405 K C 2.061 178.738 176.600 0.128 0.000 1.050 405 K CA 1.551 57.861 56.287 0.040 0.000 0.938 405 K CB -0.636 31.890 32.500 0.044 0.000 0.718 405 K HN 0.269 nan 8.250 nan 0.000 0.442 406 C N 0.296 119.638 119.300 0.070 0.000 2.429 406 C HA -0.030 4.430 4.460 0.000 0.000 0.277 406 C C 2.504 177.522 174.990 0.047 0.000 1.262 406 C CA 0.592 59.652 59.018 0.071 0.000 1.733 406 C CB -0.963 26.776 27.740 -0.002 0.000 2.010 406 C HN 0.470 nan 8.230 nan 0.000 0.483 407 L N 0.542 121.776 121.223 0.017 0.000 2.093 407 L HA -0.158 4.182 4.340 0.000 0.000 0.208 407 L C 2.685 179.674 176.870 0.198 0.000 1.085 407 L CA 1.498 56.380 54.840 0.069 0.000 0.755 407 L CB -0.707 41.446 42.059 0.156 0.000 0.904 407 L HN 0.469 nan 8.230 nan 0.000 0.435 408 E N -0.662 119.611 120.200 0.121 0.000 2.070 408 E HA -0.280 4.070 4.350 0.000 0.000 0.197 408 E C 2.041 178.587 176.600 -0.090 0.000 1.004 408 E CA 1.662 58.086 56.400 0.040 0.000 0.805 408 E CB -0.249 29.379 29.700 -0.121 0.000 0.744 408 E HN 0.584 nan 8.360 nan 0.000 0.451 409 H N 0.382 119.340 119.070 -0.188 0.000 2.352 409 H HA -0.077 4.479 4.556 0.000 0.000 0.299 409 H C 2.146 176.985 175.328 -0.814 0.000 1.097 409 H CA 1.348 57.097 56.048 -0.498 0.000 1.311 409 H CB -0.023 29.478 29.762 -0.435 0.000 1.377 409 H HN 0.057 nan 8.280 nan 0.000 0.504 410 L N -0.875 120.147 121.223 -0.335 0.000 2.093 410 L HA -0.140 4.200 4.340 0.000 0.000 0.208 410 L C 1.749 178.492 176.870 -0.211 0.000 1.085 410 L CA 0.887 55.550 54.840 -0.295 0.000 0.755 410 L CB -0.355 41.595 42.059 -0.183 0.000 0.904 410 L HN 0.264 nan 8.230 nan 0.000 0.435 411 F N -0.994 118.945 119.950 -0.018 0.000 2.216 411 F HA -0.260 4.267 4.527 0.000 0.000 0.300 411 F C 2.311 178.153 175.800 0.070 0.000 1.085 411 F CA 1.403 59.424 58.000 0.036 0.000 1.326 411 F CB -0.414 38.606 39.000 0.034 0.000 1.027 411 F HN -0.015 nan 8.300 nan 0.000 0.497 412 F N 0.029 119.989 119.950 0.016 0.000 2.128 412 F HA -0.132 4.395 4.527 0.000 0.000 0.295 412 F C 2.062 177.949 175.800 0.146 0.000 1.100 412 F CA 1.355 59.367 58.000 0.020 0.000 1.260 412 F CB -0.760 38.184 39.000 -0.094 0.000 1.009 412 F HN -0.093 nan 8.300 nan 0.000 0.476 413 F N 0.755 120.815 119.950 0.183 0.000 2.171 413 F HA -0.192 4.335 4.527 0.000 0.000 0.300 413 F C 2.508 178.289 175.800 -0.032 0.000 1.090 413 F CA 1.042 59.058 58.000 0.026 0.000 1.293 413 F CB -0.622 38.436 39.000 0.098 0.000 1.013 413 F HN -0.038 nan 8.300 nan 0.000 0.486 414 K N 0.862 121.374 120.400 0.188 0.000 2.209 414 K HA -0.206 4.114 4.320 0.000 0.000 0.204 414 K C 1.969 178.608 176.600 0.064 0.000 1.048 414 K CA 1.063 57.412 56.287 0.104 0.000 0.940 414 K CB -0.168 32.381 32.500 0.081 0.000 0.729 414 K HN 0.242 nan 8.250 nan 0.000 0.451 415 L N 0.972 122.217 121.223 0.037 0.000 2.162 415 L HA -0.015 4.325 4.340 0.000 0.000 0.205 415 L C 1.867 178.690 176.870 -0.079 0.000 1.086 415 L CA 0.995 55.830 54.840 -0.008 0.000 0.778 415 L CB -0.342 41.713 42.059 -0.006 0.000 0.928 415 L HN 0.138 nan 8.230 nan 0.000 0.446 416 I N 0.494 120.960 120.570 -0.174 0.000 2.145 416 I HA -0.274 3.897 4.170 0.000 0.000 0.244 416 I C 2.386 178.459 176.117 -0.074 0.000 1.075 416 I CA 1.840 63.032 61.300 -0.179 0.000 1.332 416 I CB -2.066 35.808 38.000 -0.211 0.000 1.033 416 I HN 0.421 nan 8.210 nan 0.000 0.410 417 G N -0.723 108.057 108.800 -0.033 0.000 2.623 417 G HA2 -0.196 3.764 3.960 0.000 0.000 0.214 417 G HA3 -0.196 3.764 3.960 0.000 0.000 0.214 417 G C 1.265 176.162 174.900 -0.005 0.000 1.138 417 G CA 0.529 45.622 45.100 -0.012 0.000 0.794 417 G HN 0.333 nan 8.290 nan 0.000 0.535 418 D N -0.717 119.681 120.400 -0.003 0.000 2.292 418 D HA -0.088 4.552 4.640 0.000 0.000 0.205 418 D C 0.982 177.280 176.300 -0.003 0.000 0.994 418 D CA 1.038 55.039 54.000 0.001 0.000 0.897 418 D CB 0.147 40.947 40.800 0.001 0.000 0.907 418 D HN 0.401 nan 8.370 nan 0.000 0.467 419 Q N -0.910 118.884 119.800 -0.010 0.000 2.364 419 Q HA 0.269 4.609 4.340 0.000 0.000 0.251 419 Q C -2.609 173.385 176.000 -0.010 0.000 0.927 419 Q CA -1.290 54.508 55.803 -0.008 0.000 0.924 419 Q CB 1.735 30.468 28.738 -0.009 0.000 1.419 419 Q HN -0.111 nan 8.270 nan 0.000 0.427 420 P HA 0.262 nan 4.420 nan 0.000 0.275 420 P C -0.439 176.860 177.300 -0.001 0.000 1.266 420 P CA -0.341 62.757 63.100 -0.004 0.000 0.793 420 P CB 0.871 32.572 31.700 0.001 0.000 1.074 421 I N 0.869 121.440 120.570 0.001 0.000 2.529 421 I HA 0.026 4.196 4.170 0.000 0.000 0.284 421 I C 0.725 176.855 176.117 0.021 0.000 1.082 421 I CA -0.115 61.190 61.300 0.008 0.000 1.406 421 I CB 0.103 38.106 38.000 0.006 0.000 1.405 421 I HN 0.266 nan 8.210 nan 0.000 0.548 422 D N 2.700 123.118 120.400 0.029 0.000 2.354 422 D HA -0.011 4.629 4.640 0.000 0.000 0.238 422 D C 1.397 177.740 176.300 0.072 0.000 1.250 422 D CA 0.181 54.209 54.000 0.046 0.000 0.911 422 D CB 0.566 41.399 40.800 0.055 0.000 1.163 422 D HN 0.657 nan 8.370 nan 0.000 0.456 423 T N -2.271 112.336 114.554 0.087 0.000 3.014 423 T HA -0.099 4.251 4.350 0.000 0.000 0.263 423 T C 1.691 176.502 174.700 0.185 0.000 1.078 423 T CA 0.194 62.351 62.100 0.095 0.000 1.135 423 T CB -0.219 68.682 68.868 0.055 0.000 0.895 423 T HN 0.249 nan 8.240 nan 0.000 0.480 424 F N 1.674 121.624 119.950 -0.000 0.000 2.234 424 F HA 0.311 4.838 4.527 0.000 0.000 0.296 424 F C 1.843 177.643 175.800 0.001 0.000 1.089 424 F CA -0.494 57.507 58.000 0.001 0.000 1.343 424 F CB -0.910 38.090 39.000 0.001 0.000 1.040 424 F HN 0.159 nan 8.300 nan 0.000 0.498 425 L N 0.116 121.395 121.223 0.094 0.000 2.046 425 L HA -0.198 4.142 4.340 0.000 0.000 0.208 425 L C 2.344 179.220 176.870 0.010 0.000 1.077 425 L CA 1.817 56.641 54.840 -0.026 0.000 0.747 425 L CB -0.934 41.117 42.059 -0.014 0.000 0.896 425 L HN 0.207 nan 8.230 nan 0.000 0.432 426 M N -0.390 119.244 119.600 0.056 0.000 2.159 426 M HA -0.218 4.262 4.480 0.000 0.000 0.263 426 M C 2.206 178.542 176.300 0.059 0.000 1.063 426 M CA 1.862 57.190 55.300 0.046 0.000 1.110 426 M CB -0.451 32.178 32.600 0.049 0.000 1.374 426 M HN 0.447 nan 8.290 nan 0.000 0.411 427 E N -0.773 119.499 120.200 0.119 0.000 2.150 427 E HA -0.193 4.157 4.350 0.000 0.000 0.193 427 E C 1.696 178.345 176.600 0.081 0.000 0.985 427 E CA 1.178 57.661 56.400 0.138 0.000 0.814 427 E CB 0.068 29.927 29.700 0.264 0.000 0.752 427 E HN 0.432 nan 8.360 nan 0.000 0.466 428 M N 0.084 119.690 119.600 0.009 0.000 2.254 428 M HA -0.075 4.405 4.480 0.000 0.000 0.265 428 M C 1.655 177.940 176.300 -0.025 0.000 1.066 428 M CA 0.705 55.975 55.300 -0.051 0.000 1.123 428 M CB -0.415 32.090 32.600 -0.159 0.000 1.388 428 M HN 0.184 nan 8.290 nan 0.000 0.425 429 L N 0.031 121.246 121.223 -0.014 0.000 2.610 429 L HA 0.140 4.480 4.340 0.000 0.000 0.232 429 L C 0.603 177.476 176.870 0.005 0.000 1.149 429 L CA 0.484 55.320 54.840 -0.006 0.000 0.872 429 L CB -1.262 40.794 42.059 -0.005 0.000 0.992 429 L HN 0.376 nan 8.230 nan 0.000 0.447 430 E N 0.000 120.210 120.200 0.016 0.000 2.725 430 E HA 0.000 4.350 4.350 0.000 0.000 0.291 430 E CA 0.000 56.413 56.400 0.022 0.000 0.976 430 E CB 0.000 29.708 29.700 0.013 0.000 0.812 430 E HN 0.000 nan 8.360 nan 0.000 0.440