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 2gpv_1_F DATA FIRST_RESID 233 DATA SEQUENCE PYNKIVSHLL VAEPEKIYAM PDPTVPDSDI KALTTLCDLA DRELVVIIGW DATA SEQUENCE AKHIPGFSTL SLADQMSLLQ SAWMEILILG VVYRSLSFED ELVYADDYIM DATA SEQUENCE DEDQSKLAGL LDLNNAILQL VKKYKSMKLE KEEFVTLKAI ALANSDSMHI DATA SEQUENCE EDVEAVQKLQ DVLHEALQDY EAGQHMEDPR RAGKMLMTLP LLRQTSTKAV DATA SEQUENCE QHFYNIKL 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 233 P HA 0.000 nan 4.420 nan 0.000 0.216 233 P C 0.000 177.278 177.300 -0.036 0.000 1.155 233 P CA 0.000 63.087 63.100 -0.022 0.000 0.800 233 P CB 0.000 31.662 31.700 -0.063 0.000 0.726 234 Y N -0.886 119.438 120.300 0.040 0.000 2.927 234 Y HA 0.363 4.913 4.550 0.000 0.000 0.392 234 Y C -1.339 174.606 175.900 0.076 0.000 1.159 234 Y CA -1.974 56.167 58.100 0.070 0.000 1.220 234 Y CB -0.512 38.024 38.460 0.127 0.000 1.506 234 Y HN -0.044 nan 8.280 nan 0.000 0.481 235 N N 1.679 120.604 118.700 0.375 0.000 2.340 235 N HA -0.022 4.718 4.740 0.000 0.000 0.236 235 N C 0.583 176.214 175.510 0.202 0.000 1.296 235 N CA 0.773 53.947 53.050 0.207 0.000 0.896 235 N CB 1.455 40.018 38.487 0.126 0.000 1.127 235 N HN 0.915 nan 8.380 nan 0.000 0.442 236 K N 1.927 122.405 120.400 0.129 0.000 2.076 236 K HA 0.153 4.473 4.320 0.000 0.000 0.204 236 K C 1.894 178.554 176.600 0.101 0.000 1.051 236 K CA 0.892 57.248 56.287 0.116 0.000 0.949 236 K CB -0.150 32.395 32.500 0.074 0.000 0.726 236 K HN 0.661 nan 8.250 nan 0.000 0.443 237 I N 0.184 120.787 120.570 0.055 0.000 2.394 237 I HA -0.213 3.957 4.170 0.000 0.000 0.251 237 I C 1.861 177.995 176.117 0.029 0.000 1.136 237 I CA 0.608 61.926 61.300 0.030 0.000 1.425 237 I CB 0.013 38.009 38.000 -0.006 0.000 1.079 237 I HN -0.007 nan 8.210 nan 0.000 0.425 238 V N 0.159 120.064 119.914 -0.016 0.000 2.307 238 V HA -0.251 3.869 4.120 0.000 0.000 0.245 238 V C 2.506 178.562 176.094 -0.063 0.000 1.045 238 V CA 2.058 64.286 62.300 -0.120 0.000 1.024 238 V CB -0.416 31.227 31.823 -0.300 0.000 0.651 238 V HN 0.382 nan 8.190 nan 0.000 0.449 239 S N -0.918 114.817 115.700 0.059 0.000 2.365 239 S HA -0.326 4.144 4.470 0.000 0.000 0.225 239 S C 1.921 176.591 174.600 0.117 0.000 1.039 239 S CA 2.214 60.518 58.200 0.173 0.000 1.033 239 S CB -0.526 62.831 63.200 0.261 0.000 0.887 239 S HN 0.782 nan 8.310 nan 0.000 0.447 240 H N 1.103 120.198 119.070 0.042 0.000 2.352 240 H HA 0.049 4.605 4.556 0.000 0.000 0.299 240 H C 1.900 177.242 175.328 0.022 0.000 1.097 240 H CA 1.513 57.582 56.048 0.036 0.000 1.311 240 H CB -0.254 29.523 29.762 0.025 0.000 1.377 240 H HN 0.247 nan 8.280 nan 0.000 0.504 241 L N -0.363 120.927 121.223 0.112 0.000 2.093 241 L HA -0.169 4.171 4.340 0.000 0.000 0.208 241 L C 2.350 179.232 176.870 0.020 0.000 1.085 241 L CA 0.792 55.676 54.840 0.073 0.000 0.755 241 L CB -0.366 41.713 42.059 0.034 0.000 0.904 241 L HN 0.319 nan 8.230 nan 0.000 0.435 242 L N -0.344 120.869 121.223 -0.017 0.000 2.012 242 L HA -0.200 4.140 4.340 0.000 0.000 0.210 242 L C 2.651 179.509 176.870 -0.021 0.000 1.073 242 L CA 1.514 56.341 54.840 -0.021 0.000 0.748 242 L CB -0.771 41.295 42.059 0.011 0.000 0.891 242 L HN 0.277 nan 8.230 nan 0.000 0.431 243 V N -2.409 117.479 119.914 -0.042 0.000 2.809 243 V HA 0.004 4.124 4.120 0.000 0.000 0.256 243 V C 2.165 178.189 176.094 -0.116 0.000 1.080 243 V CA 1.406 63.662 62.300 -0.074 0.000 1.102 243 V CB -0.558 31.205 31.823 -0.101 0.000 0.705 243 V HN 0.293 nan 8.190 nan 0.000 0.475 244 A N 0.089 122.837 122.820 -0.119 0.000 2.251 244 A HA 0.204 4.524 4.320 0.000 0.000 0.209 244 A C 1.120 178.722 177.584 0.029 0.000 1.187 244 A CA 0.341 52.304 52.037 -0.124 0.000 0.823 244 A CB -0.471 18.488 19.000 -0.070 0.000 0.846 244 A HN 0.640 nan 8.150 nan 0.000 0.486 245 E N 1.886 122.088 120.200 0.003 0.000 2.366 245 E HA 0.315 4.665 4.350 0.000 0.000 0.266 245 E C -2.294 174.273 176.600 -0.055 0.000 1.015 245 E CA -1.915 54.459 56.400 -0.043 0.000 0.906 245 E CB 0.325 29.991 29.700 -0.056 0.000 0.979 245 E HN 0.234 nan 8.360 nan 0.000 0.443 246 P HA 0.050 nan 4.420 nan 0.000 0.271 246 P C -0.349 176.928 177.300 -0.038 0.000 1.233 246 P CA -0.134 62.933 63.100 -0.055 0.000 0.789 246 P CB 0.514 32.171 31.700 -0.072 0.000 0.951 247 E N 0.749 120.939 120.200 -0.017 0.000 2.376 247 E HA 0.109 4.459 4.350 0.000 0.000 0.254 247 E C 0.090 176.679 176.600 -0.018 0.000 1.213 247 E CA -0.303 56.095 56.400 -0.003 0.000 0.945 247 E CB 0.469 30.182 29.700 0.022 0.000 1.057 247 E HN 0.314 nan 8.360 nan 0.000 0.479 248 K N 0.981 121.366 120.400 -0.024 0.000 2.448 248 K HA 0.161 4.481 4.320 0.000 0.000 0.278 248 K C 0.031 176.561 176.600 -0.115 0.000 1.009 248 K CA 0.363 56.579 56.287 -0.119 0.000 0.995 248 K CB 0.281 32.669 32.500 -0.187 0.000 0.917 248 K HN 0.299 nan 8.250 nan 0.000 0.481 249 I N 2.934 123.391 120.570 -0.188 0.000 2.530 249 I HA 0.251 4.421 4.170 0.000 0.000 0.297 249 I C -0.832 175.160 176.117 -0.209 0.000 1.011 249 I CA -0.964 60.286 61.300 -0.084 0.000 1.107 249 I CB 1.108 39.092 38.000 -0.027 0.000 1.285 249 I HN 0.423 nan 8.210 nan 0.000 0.436 250 Y N 3.079 123.386 120.300 0.012 0.000 2.409 250 Y HA 0.449 4.999 4.550 0.000 0.000 0.339 250 Y C 0.993 176.891 175.900 -0.002 0.000 1.033 250 Y CA -0.527 57.583 58.100 0.017 0.000 1.094 250 Y CB 2.005 40.474 38.460 0.015 0.000 1.210 250 Y HN 0.643 nan 8.280 nan 0.000 0.456 251 A N 2.757 125.658 122.820 0.135 0.000 1.969 251 A HA -0.098 4.222 4.320 0.000 0.000 0.218 251 A C 1.091 178.657 177.584 -0.031 0.000 1.169 251 A CA 0.730 52.761 52.037 -0.011 0.000 0.635 251 A CB -0.729 18.202 19.000 -0.115 0.000 0.810 251 A HN 0.937 nan 8.150 nan 0.000 0.445 252 M N -0.087 119.541 119.600 0.046 0.000 2.722 252 M HA -0.117 4.363 4.480 0.000 0.000 0.175 252 M C -2.247 174.030 176.300 -0.038 0.000 1.116 252 M CA 0.085 55.394 55.300 0.015 0.000 0.661 252 M CB -1.570 31.038 32.600 0.015 0.000 1.168 252 M HN 0.308 nan 8.290 nan 0.000 0.800 253 P HA 0.115 nan 4.420 nan 0.000 0.271 253 P C -0.417 176.872 177.300 -0.018 0.000 1.216 253 P CA -0.016 63.041 63.100 -0.071 0.000 0.776 253 P CB 0.602 32.268 31.700 -0.056 0.000 0.881 254 D N 3.402 123.790 120.400 -0.020 0.000 2.346 254 D HA 0.079 4.719 4.640 0.000 0.000 0.260 254 D C -1.454 174.850 176.300 0.007 0.000 1.252 254 D CA -1.967 52.029 54.000 -0.007 0.000 0.895 254 D CB 0.624 41.418 40.800 -0.010 0.000 1.097 254 D HN 0.120 nan 8.370 nan 0.000 0.489 255 P HA -0.120 nan 4.420 nan 0.000 0.218 255 P C 1.266 178.576 177.300 0.016 0.000 1.149 255 P CA 1.270 64.382 63.100 0.019 0.000 0.817 255 P CB 0.065 31.775 31.700 0.017 0.000 0.785 256 T N -2.487 112.073 114.554 0.010 0.000 2.737 256 T HA -0.055 4.295 4.350 0.000 0.000 0.265 256 T C 1.042 175.748 174.700 0.010 0.000 1.038 256 T CA 0.432 62.537 62.100 0.009 0.000 1.144 256 T CB -1.486 67.385 68.868 0.005 0.000 0.866 256 T HN -0.164 nan 8.240 nan 0.000 0.434 257 V N 5.567 125.486 119.914 0.008 0.000 2.475 257 V HA 0.117 4.237 4.120 0.000 0.000 0.292 257 V C -1.889 174.214 176.094 0.015 0.000 1.003 257 V CA -1.416 60.890 62.300 0.009 0.000 1.120 257 V CB -0.397 31.429 31.823 0.005 0.000 0.937 257 V HN 0.429 nan 8.190 nan 0.000 0.476 258 P HA -0.002 nan 4.420 nan 0.000 0.262 258 P C -0.155 177.159 177.300 0.023 0.000 1.182 258 P CA 0.052 63.162 63.100 0.018 0.000 0.761 258 P CB 0.411 32.119 31.700 0.014 0.000 0.795 259 D N 1.878 122.296 120.400 0.030 0.000 2.450 259 D HA 0.146 4.786 4.640 0.000 0.000 0.247 259 D C 0.689 177.010 176.300 0.035 0.000 1.162 259 D CA 1.034 55.059 54.000 0.040 0.000 0.879 259 D CB 0.528 41.356 40.800 0.047 0.000 1.163 259 D HN 0.447 nan 8.370 nan 0.000 0.472 260 S N 0.653 116.376 115.700 0.038 0.000 2.672 260 S HA 0.158 4.628 4.470 0.000 0.000 0.271 260 S C 0.568 175.190 174.600 0.038 0.000 1.171 260 S CA -0.773 57.446 58.200 0.032 0.000 0.817 260 S CB 1.552 64.767 63.200 0.024 0.000 1.150 260 S HN 0.316 nan 8.310 nan 0.000 0.478 261 D N 1.025 121.445 120.400 0.034 0.000 2.123 261 D HA -0.152 4.488 4.640 0.000 0.000 0.196 261 D C 1.778 178.100 176.300 0.035 0.000 0.992 261 D CA 1.198 55.221 54.000 0.039 0.000 0.833 261 D CB -0.474 40.349 40.800 0.037 0.000 0.954 261 D HN 0.399 nan 8.370 nan 0.000 0.455 262 I N 0.818 121.403 120.570 0.025 0.000 2.226 262 I HA -0.166 4.004 4.170 0.000 0.000 0.245 262 I C 2.442 178.568 176.117 0.015 0.000 1.100 262 I CA 0.953 62.264 61.300 0.018 0.000 1.374 262 I CB -1.139 36.868 38.000 0.012 0.000 1.057 262 I HN 0.154 nan 8.210 nan 0.000 0.413 263 K N 1.236 121.646 120.400 0.017 0.000 2.057 263 K HA -0.148 4.172 4.320 0.000 0.000 0.207 263 K C 2.235 178.835 176.600 0.001 0.000 1.049 263 K CA 1.572 57.863 56.287 0.007 0.000 0.931 263 K CB -0.018 32.493 32.500 0.019 0.000 0.714 263 K HN 0.225 nan 8.250 nan 0.000 0.440 264 A N 1.296 124.142 122.820 0.044 0.000 1.883 264 A HA -0.148 4.172 4.320 0.000 0.000 0.217 264 A C 2.125 179.714 177.584 0.008 0.000 1.186 264 A CA 1.517 53.603 52.037 0.082 0.000 0.624 264 A CB -0.633 18.437 19.000 0.117 0.000 0.822 264 A HN 0.319 nan 8.150 nan 0.000 0.444 265 L N -1.085 120.148 121.223 0.016 0.000 2.044 265 L HA -0.130 4.210 4.340 0.000 0.000 0.205 265 L C 2.789 179.656 176.870 -0.006 0.000 1.075 265 L CA 1.679 56.529 54.840 0.018 0.000 0.747 265 L CB -1.141 40.952 42.059 0.056 0.000 0.903 265 L HN 0.313 nan 8.230 nan 0.000 0.435 266 T N -0.732 113.817 114.554 -0.007 0.000 2.685 266 T HA -0.241 4.109 4.350 0.000 0.000 0.268 266 T C 1.869 176.523 174.700 -0.077 0.000 1.034 266 T CA 2.137 64.224 62.100 -0.023 0.000 1.149 266 T CB -0.433 68.422 68.868 -0.022 0.000 0.860 266 T HN 0.390 nan 8.240 nan 0.000 0.449 267 T N 2.312 116.780 114.554 -0.143 0.000 2.643 267 T HA 0.021 4.371 4.350 0.000 0.000 0.264 267 T C 2.047 176.602 174.700 -0.241 0.000 1.045 267 T CA 1.045 62.991 62.100 -0.257 0.000 1.155 267 T CB -0.588 67.963 68.868 -0.529 0.000 0.863 267 T HN 0.239 nan 8.240 nan 0.000 0.420 268 L N 0.602 121.682 121.223 -0.238 0.000 1.989 268 L HA -0.170 4.170 4.340 0.000 0.000 0.211 268 L C 3.039 179.829 176.870 -0.133 0.000 1.071 268 L CA 1.170 55.885 54.840 -0.209 0.000 0.749 268 L CB -0.965 40.952 42.059 -0.237 0.000 0.890 268 L HN 0.383 nan 8.230 nan 0.000 0.431 269 C N 0.003 119.247 119.300 -0.093 0.000 2.376 269 C HA -0.263 4.197 4.460 0.000 0.000 0.275 269 C C 2.653 177.605 174.990 -0.064 0.000 1.200 269 C CA 1.402 60.378 59.018 -0.071 0.000 1.756 269 C CB -0.885 26.866 27.740 0.018 0.000 2.050 269 C HN 0.655 nan 8.230 nan 0.000 0.460 270 D N 0.005 120.369 120.400 -0.060 0.000 2.117 270 D HA -0.132 4.508 4.640 0.000 0.000 0.197 270 D C 1.929 178.198 176.300 -0.052 0.000 0.987 270 D CA 1.046 55.016 54.000 -0.051 0.000 0.829 270 D CB -0.358 40.408 40.800 -0.056 0.000 0.961 270 D HN 0.270 nan 8.370 nan 0.000 0.460 271 L N 0.756 121.936 121.223 -0.072 0.000 1.989 271 L HA -0.051 4.289 4.340 0.000 0.000 0.211 271 L C 2.283 179.139 176.870 -0.023 0.000 1.071 271 L CA 2.419 57.230 54.840 -0.048 0.000 0.749 271 L CB -1.328 40.693 42.059 -0.063 0.000 0.890 271 L HN 0.116 nan 8.230 nan 0.000 0.431 272 A N -0.994 121.808 122.820 -0.030 0.000 1.933 272 A HA -0.224 4.096 4.320 0.000 0.000 0.218 272 A C 1.991 179.570 177.584 -0.009 0.000 1.175 272 A CA 1.864 53.899 52.037 -0.004 0.000 0.628 272 A CB -0.846 18.142 19.000 -0.019 0.000 0.814 272 A HN 0.562 nan 8.150 nan 0.000 0.444 273 D N -0.407 119.970 120.400 -0.038 0.000 2.097 273 D HA -0.129 4.511 4.640 0.000 0.000 0.195 273 D C 2.218 178.506 176.300 -0.021 0.000 0.989 273 D CA 1.248 55.222 54.000 -0.043 0.000 0.827 273 D CB -0.349 40.425 40.800 -0.043 0.000 0.966 273 D HN 0.465 nan 8.370 nan 0.000 0.456 274 R N 0.653 121.146 120.500 -0.011 0.000 2.092 274 R HA -0.047 4.293 4.340 0.000 0.000 0.231 274 R C 2.213 178.517 176.300 0.008 0.000 1.119 274 R CA 0.784 56.884 56.100 0.001 0.000 0.970 274 R CB -0.122 30.181 30.300 0.005 0.000 0.864 274 R HN 0.337 nan 8.270 nan 0.000 0.440 275 E N 0.848 121.052 120.200 0.008 0.000 2.077 275 E HA -0.187 4.163 4.350 0.000 0.000 0.193 275 E C 2.097 178.710 176.600 0.021 0.000 0.989 275 E CA 1.002 57.408 56.400 0.010 0.000 0.800 275 E CB -0.114 29.595 29.700 0.016 0.000 0.746 275 E HN 0.297 nan 8.360 nan 0.000 0.452 276 L N 0.539 121.780 121.223 0.030 0.000 2.083 276 L HA -0.194 4.146 4.340 0.000 0.000 0.209 276 L C 2.497 179.391 176.870 0.041 0.000 1.083 276 L CA 0.678 55.543 54.840 0.042 0.000 0.752 276 L CB -0.325 41.733 42.059 -0.002 0.000 0.899 276 L HN 0.030 nan 8.230 nan 0.000 0.433 277 V N -0.184 119.746 119.914 0.026 0.000 2.332 277 V HA -0.254 3.866 4.120 0.000 0.000 0.248 277 V C 2.416 178.544 176.094 0.057 0.000 1.055 277 V CA 1.937 64.258 62.300 0.035 0.000 1.038 277 V CB -0.347 31.490 31.823 0.023 0.000 0.651 277 V HN 0.475 nan 8.190 nan 0.000 0.450 278 V N -2.195 117.749 119.914 0.051 0.000 2.719 278 V HA -0.068 4.052 4.120 0.000 0.000 0.252 278 V C 2.080 178.239 176.094 0.108 0.000 1.065 278 V CA 1.446 63.784 62.300 0.063 0.000 1.086 278 V CB -0.739 31.101 31.823 0.027 0.000 0.700 278 V HN 0.438 nan 8.190 nan 0.000 0.467 279 I N 0.345 120.974 120.570 0.097 0.000 2.315 279 I HA -0.146 4.024 4.170 0.000 0.000 0.248 279 I C 2.450 178.733 176.117 0.278 0.000 1.117 279 I CA 1.837 63.241 61.300 0.174 0.000 1.404 279 I CB -0.234 37.829 38.000 0.105 0.000 1.071 279 I HN 0.251 nan 8.210 nan 0.000 0.419 280 I N 0.504 121.179 120.570 0.174 0.000 2.202 280 I HA -0.158 4.012 4.170 0.000 0.000 0.242 280 I C 2.713 178.922 176.117 0.152 0.000 1.091 280 I CA 1.460 62.849 61.300 0.149 0.000 1.368 280 I CB -1.031 37.038 38.000 0.116 0.000 1.058 280 I HN 0.216 nan 8.210 nan 0.000 0.410 281 G N 0.423 109.320 108.800 0.161 0.000 2.469 281 G HA2 -0.312 3.648 3.960 0.000 0.000 0.220 281 G HA3 -0.312 3.648 3.960 0.000 0.000 0.220 281 G C 1.416 176.471 174.900 0.258 0.000 1.136 281 G CA 0.717 45.929 45.100 0.186 0.000 0.759 281 G HN 0.551 nan 8.290 nan 0.000 0.562 282 W N 1.688 123.001 121.300 0.021 0.000 2.378 282 W HA 0.144 4.804 4.660 -0.000 0.000 0.313 282 W C 2.690 179.188 176.519 -0.035 0.000 1.197 282 W CA 2.080 59.407 57.345 -0.029 0.000 1.304 282 W CB -0.463 28.941 29.460 -0.095 0.000 1.148 282 W HN 0.247 nan 8.180 nan 0.000 0.494 283 A N 1.054 123.692 122.820 -0.303 0.000 1.940 283 A HA -0.338 3.982 4.320 0.000 0.000 0.221 283 A C 1.946 179.126 177.584 -0.674 0.000 1.190 283 A CA 2.584 54.082 52.037 -0.897 0.000 0.647 283 A CB -0.954 17.572 19.000 -0.790 0.000 0.821 283 A HN 0.469 nan 8.150 nan 0.000 0.457 284 K N -1.345 118.978 120.400 -0.128 0.000 2.209 284 K HA -0.141 4.179 4.320 0.000 0.000 0.204 284 K C 1.762 178.326 176.600 -0.059 0.000 1.048 284 K CA 1.352 57.679 56.287 0.067 0.000 0.940 284 K CB -0.299 32.243 32.500 0.071 0.000 0.729 284 K HN 0.715 nan 8.250 nan 0.000 0.451 285 H N 0.225 119.211 119.070 -0.140 0.000 2.529 285 H HA 0.068 4.624 4.556 0.000 0.000 0.277 285 H C 0.547 175.798 175.328 -0.128 0.000 0.999 285 H CA 0.249 56.267 56.048 -0.051 0.000 1.256 285 H CB 0.099 29.859 29.762 -0.003 0.000 1.402 285 H HN 0.091 nan 8.280 nan 0.000 0.566 286 I N 4.233 124.646 120.570 -0.261 0.000 2.671 286 I HA -0.019 4.151 4.170 0.000 0.000 0.285 286 I C -2.082 173.962 176.117 -0.121 0.000 1.148 286 I CA -1.576 59.552 61.300 -0.287 0.000 1.386 286 I CB 0.286 37.978 38.000 -0.514 0.000 1.406 286 I HN -0.185 nan 8.210 nan 0.000 0.540 287 P HA 0.021 nan 4.420 nan 0.000 0.263 287 P C 0.908 178.175 177.300 -0.055 0.000 1.195 287 P CA 0.703 63.719 63.100 -0.140 0.000 0.762 287 P CB 0.729 32.314 31.700 -0.192 0.000 0.799 288 G N 2.873 111.651 108.800 -0.037 0.000 2.284 288 G HA2 -0.388 3.572 3.960 0.000 0.000 0.230 288 G HA3 -0.388 3.572 3.960 0.000 0.000 0.230 288 G C 0.913 175.815 174.900 0.004 0.000 1.021 288 G CA 0.215 45.304 45.100 -0.019 0.000 0.619 288 G HN 0.485 nan 8.290 nan 0.000 0.510 289 F N 2.784 122.670 119.950 -0.107 0.000 2.126 289 F HA 0.005 4.532 4.527 0.000 0.000 0.299 289 F C 2.570 178.322 175.800 -0.080 0.000 1.096 289 F CA 2.655 60.595 58.000 -0.099 0.000 1.255 289 F CB -0.174 38.741 39.000 -0.141 0.000 0.997 289 F HN 0.196 nan 8.300 nan 0.000 0.479 290 S N -0.942 114.733 115.700 -0.041 0.000 2.461 290 S HA -0.123 4.347 4.470 0.000 0.000 0.228 290 S C 1.916 176.425 174.600 -0.151 0.000 1.005 290 S CA 1.216 59.348 58.200 -0.114 0.000 0.942 290 S CB -0.731 62.457 63.200 -0.020 0.000 0.776 290 S HN 0.650 nan 8.310 nan 0.000 0.514 291 T N 0.276 114.754 114.554 -0.128 0.000 3.088 291 T HA 0.246 4.596 4.350 0.000 0.000 0.259 291 T C 0.621 175.242 174.700 -0.131 0.000 1.122 291 T CA 0.008 62.044 62.100 -0.107 0.000 1.095 291 T CB -0.499 68.325 68.868 -0.073 0.000 0.930 291 T HN 0.160 nan 8.240 nan 0.000 0.508 292 L N 3.075 124.178 121.223 -0.199 0.000 2.473 292 L HA 0.285 4.625 4.340 0.000 0.000 0.268 292 L C 1.076 177.827 176.870 -0.198 0.000 1.215 292 L CA -0.763 53.953 54.840 -0.207 0.000 0.823 292 L CB 0.323 42.202 42.059 -0.299 0.000 1.099 292 L HN 0.326 nan 8.230 nan 0.000 0.483 293 S N 1.226 116.841 115.700 -0.141 0.000 2.573 293 S HA 0.101 4.571 4.470 0.000 0.000 0.277 293 S C 1.195 175.716 174.600 -0.132 0.000 1.346 293 S CA -0.657 57.477 58.200 -0.110 0.000 1.034 293 S CB 0.641 63.799 63.200 -0.071 0.000 0.879 293 S HN 0.554 nan 8.310 nan 0.000 0.528 294 L N 1.729 122.893 121.223 -0.097 0.000 1.990 294 L HA -0.197 4.143 4.340 0.000 0.000 0.213 294 L C 3.100 179.934 176.870 -0.059 0.000 1.072 294 L CA 1.883 56.675 54.840 -0.080 0.000 0.755 294 L CB -1.323 40.709 42.059 -0.046 0.000 0.889 294 L HN 0.978 nan 8.230 nan 0.000 0.432 295 A N -0.215 122.580 122.820 -0.040 0.000 1.958 295 A HA -0.295 4.025 4.320 0.000 0.000 0.221 295 A C 1.891 179.470 177.584 -0.009 0.000 1.178 295 A CA 2.446 54.473 52.037 -0.018 0.000 0.642 295 A CB -0.591 18.401 19.000 -0.013 0.000 0.816 295 A HN 0.429 nan 8.150 nan 0.000 0.453 296 D N -1.034 119.343 120.400 -0.038 0.000 2.162 296 D HA -0.057 4.583 4.640 0.000 0.000 0.203 296 D C 2.284 178.554 176.300 -0.050 0.000 0.967 296 D CA 1.125 55.104 54.000 -0.034 0.000 0.840 296 D CB -0.395 40.368 40.800 -0.061 0.000 0.972 296 D HN 0.623 nan 8.370 nan 0.000 0.482 297 Q N -0.152 119.552 119.800 -0.159 0.000 2.096 297 Q HA -0.102 4.238 4.340 0.000 0.000 0.204 297 Q C 2.284 178.347 176.000 0.104 0.000 0.982 297 Q CA 1.116 56.792 55.803 -0.213 0.000 0.850 297 Q CB -0.086 28.408 28.738 -0.407 0.000 0.901 297 Q HN 0.339 nan 8.270 nan 0.000 0.422 298 M N -0.120 119.518 119.600 0.062 0.000 2.132 298 M HA -0.138 4.342 4.480 0.000 0.000 0.263 298 M C 2.321 178.695 176.300 0.123 0.000 1.065 298 M CA 1.062 56.422 55.300 0.099 0.000 1.122 298 M CB -0.291 32.341 32.600 0.053 0.000 1.365 298 M HN 0.083 nan 8.290 nan 0.000 0.411 299 S N 1.343 117.105 115.700 0.103 0.000 2.359 299 S HA -0.102 4.368 4.470 0.000 0.000 0.224 299 S C 1.939 176.636 174.600 0.161 0.000 1.035 299 S CA 1.249 59.525 58.200 0.128 0.000 1.018 299 S CB -0.498 62.769 63.200 0.112 0.000 0.876 299 S HN 0.376 nan 8.310 nan 0.000 0.448 300 L N 0.934 122.261 121.223 0.173 0.000 1.989 300 L HA -0.141 4.199 4.340 0.000 0.000 0.211 300 L C 2.374 179.383 176.870 0.231 0.000 1.071 300 L CA 1.239 56.201 54.840 0.202 0.000 0.749 300 L CB -0.753 41.465 42.059 0.264 0.000 0.890 300 L HN 0.278 nan 8.230 nan 0.000 0.431 301 L N -0.651 120.733 121.223 0.268 0.000 2.012 301 L HA -0.259 4.081 4.340 0.000 0.000 0.210 301 L C 2.746 179.816 176.870 0.334 0.000 1.073 301 L CA 1.368 56.375 54.840 0.278 0.000 0.748 301 L CB -0.508 41.703 42.059 0.254 0.000 0.891 301 L HN 0.335 nan 8.230 nan 0.000 0.431 302 Q N -0.916 119.047 119.800 0.272 0.000 2.181 302 Q HA -0.189 4.151 4.340 0.000 0.000 0.205 302 Q C 2.353 178.601 176.000 0.413 0.000 0.980 302 Q CA 1.731 57.719 55.803 0.309 0.000 0.862 302 Q CB -0.014 28.840 28.738 0.195 0.000 0.905 302 Q HN 0.407 nan 8.270 nan 0.000 0.429 303 S N -0.510 115.363 115.700 0.289 0.000 2.404 303 S HA 0.062 4.532 4.470 0.000 0.000 0.223 303 S C 1.682 176.357 174.600 0.125 0.000 1.040 303 S CA 0.740 59.060 58.200 0.201 0.000 0.957 303 S CB 0.197 63.483 63.200 0.143 0.000 0.826 303 S HN 0.441 nan 8.310 nan 0.000 0.491 304 A N 1.478 124.394 122.820 0.160 0.000 2.267 304 A HA 0.119 4.439 4.320 0.000 0.000 0.213 304 A C 1.763 179.378 177.584 0.052 0.000 1.192 304 A CA -0.018 52.066 52.037 0.079 0.000 0.851 304 A CB -0.636 18.434 19.000 0.117 0.000 0.881 304 A HN 0.795 nan 8.150 nan 0.000 0.494 305 W N -0.611 120.730 121.300 0.069 0.000 2.318 305 W HA -0.295 4.365 4.660 0.000 0.000 0.313 305 W C 1.509 178.042 176.519 0.023 0.000 1.221 305 W CA 1.787 59.162 57.345 0.050 0.000 1.266 305 W CB -1.194 28.296 29.460 0.049 0.000 1.150 305 W HN 0.356 nan 8.180 nan 0.000 0.496 306 M N 1.908 120.973 119.600 -0.891 0.000 2.132 306 M HA -0.106 4.374 4.480 0.000 0.000 0.263 306 M C 2.110 178.221 176.300 -0.314 0.000 1.065 306 M CA 2.075 56.898 55.300 -0.794 0.000 1.122 306 M CB -0.747 31.182 32.600 -1.119 0.000 1.365 306 M HN 0.048 nan 8.290 nan 0.000 0.411 307 E N -0.292 119.768 120.200 -0.233 0.000 2.160 307 E HA -0.194 4.156 4.350 0.000 0.000 0.195 307 E C 1.956 178.529 176.600 -0.046 0.000 0.991 307 E CA 1.580 57.919 56.400 -0.100 0.000 0.810 307 E CB -0.337 29.328 29.700 -0.059 0.000 0.742 307 E HN 0.578 nan 8.360 nan 0.000 0.466 308 I N 0.483 121.030 120.570 -0.038 0.000 2.500 308 I HA -0.202 3.968 4.170 0.000 0.000 0.252 308 I C 2.155 178.246 176.117 -0.044 0.000 1.142 308 I CA 0.512 61.783 61.300 -0.047 0.000 1.451 308 I CB 0.024 38.009 38.000 -0.025 0.000 1.093 308 I HN 0.084 nan 8.210 nan 0.000 0.430 309 L N 0.298 121.515 121.223 -0.010 0.000 2.017 309 L HA -0.221 4.119 4.340 0.000 0.000 0.208 309 L C 2.473 179.352 176.870 0.014 0.000 1.073 309 L CA 1.625 56.475 54.840 0.017 0.000 0.745 309 L CB -0.334 41.756 42.059 0.051 0.000 0.894 309 L HN 0.190 nan 8.230 nan 0.000 0.432 310 I N -0.878 119.688 120.570 -0.007 0.000 2.202 310 I HA -0.291 3.879 4.170 0.000 0.000 0.242 310 I C 2.395 178.523 176.117 0.018 0.000 1.091 310 I CA 0.809 62.108 61.300 -0.001 0.000 1.368 310 I CB -0.106 37.880 38.000 -0.022 0.000 1.058 310 I HN 0.199 nan 8.210 nan 0.000 0.410 311 L N 1.108 122.366 121.223 0.058 0.000 2.127 311 L HA -0.121 4.219 4.340 0.000 0.000 0.211 311 L C 2.284 179.262 176.870 0.181 0.000 1.089 311 L CA 2.073 56.998 54.840 0.143 0.000 0.757 311 L CB -1.231 40.926 42.059 0.164 0.000 0.899 311 L HN 0.216 nan 8.230 nan 0.000 0.434 312 G N -1.210 107.675 108.800 0.142 0.000 2.480 312 G HA2 -0.296 3.664 3.960 0.000 0.000 0.216 312 G HA3 -0.296 3.664 3.960 0.000 0.000 0.216 312 G C 1.680 176.548 174.900 -0.054 0.000 1.200 312 G CA 1.129 46.295 45.100 0.110 0.000 0.782 312 G HN 0.349 nan 8.290 nan 0.000 0.554 313 V N 0.287 120.145 119.914 -0.092 0.000 2.427 313 V HA -0.125 3.995 4.120 0.000 0.000 0.248 313 V C 2.958 178.904 176.094 -0.246 0.000 1.051 313 V CA 1.901 64.061 62.300 -0.232 0.000 1.048 313 V CB -0.220 31.362 31.823 -0.403 0.000 0.666 313 V HN 0.188 nan 8.190 nan 0.000 0.456 314 V N -0.347 119.479 119.914 -0.147 0.000 2.233 314 V HA -0.289 3.831 4.120 0.000 0.000 0.247 314 V C 2.258 178.254 176.094 -0.163 0.000 1.050 314 V CA 2.792 65.034 62.300 -0.097 0.000 1.010 314 V CB -1.015 30.844 31.823 0.060 0.000 0.637 314 V HN 0.744 nan 8.190 nan 0.000 0.444 315 Y N 1.271 121.326 120.300 -0.408 0.000 2.151 315 Y HA -0.269 4.281 4.550 0.000 0.000 0.284 315 Y C 2.670 178.306 175.900 -0.440 0.000 1.166 315 Y CA 1.859 59.568 58.100 -0.651 0.000 1.163 315 Y CB -0.267 37.210 38.460 -1.639 0.000 0.974 315 Y HN 0.122 nan 8.280 nan 0.000 0.511 316 R N -0.887 119.384 120.500 -0.383 0.000 2.237 316 R HA -0.060 4.280 4.340 0.000 0.000 0.219 316 R C 1.763 177.889 176.300 -0.291 0.000 1.080 316 R CA 1.185 57.089 56.100 -0.326 0.000 0.995 316 R CB -0.178 29.975 30.300 -0.244 0.000 0.875 316 R HN 0.230 nan 8.270 nan 0.000 0.462 317 S N 0.405 115.939 115.700 -0.276 0.000 2.540 317 S HA 0.157 4.627 4.470 0.000 0.000 0.218 317 S C 1.668 176.249 174.600 -0.032 0.000 0.977 317 S CA -0.198 57.894 58.200 -0.181 0.000 0.918 317 S CB 0.267 63.327 63.200 -0.232 0.000 0.806 317 S HN 0.177 nan 8.310 nan 0.000 0.496 318 L N 1.972 123.110 121.223 -0.142 0.000 2.013 318 L HA -0.134 4.206 4.340 0.000 0.000 0.212 318 L C 2.166 179.000 176.870 -0.061 0.000 1.073 318 L CA 1.478 56.245 54.840 -0.122 0.000 0.753 318 L CB -0.733 41.170 42.059 -0.259 0.000 0.890 318 L HN 0.393 nan 8.230 nan 0.000 0.432 319 S N -1.573 114.094 115.700 -0.054 0.000 2.763 319 S HA 0.205 4.675 4.470 0.000 0.000 0.237 319 S C 0.012 174.451 174.600 -0.269 0.000 0.966 319 S CA -0.437 57.676 58.200 -0.145 0.000 1.017 319 S CB -0.520 62.555 63.200 -0.210 0.000 0.780 319 S HN 0.096 nan 8.310 nan 0.000 0.476 320 F N 0.566 120.448 119.950 -0.115 0.000 2.654 320 F HA 0.686 5.213 4.527 0.000 0.000 0.334 320 F C 0.121 175.873 175.800 -0.081 0.000 1.078 320 F CA -1.282 56.660 58.000 -0.095 0.000 0.986 320 F CB 1.563 40.498 39.000 -0.108 0.000 1.362 320 F HN -0.027 nan 8.300 nan 0.000 0.498 321 E N 0.675 120.965 120.200 0.149 0.000 2.279 321 E HA 0.282 4.632 4.350 0.000 0.000 0.252 321 E C -1.339 175.288 176.600 0.045 0.000 0.894 321 E CA -0.246 56.185 56.400 0.052 0.000 0.785 321 E CB 0.522 30.229 29.700 0.013 0.000 1.237 321 E HN 0.501 nan 8.360 nan 0.000 0.418 322 D N 2.439 122.848 120.400 0.016 0.000 2.837 322 D HA -0.216 4.424 4.640 0.000 0.000 0.230 322 D C -0.651 175.641 176.300 -0.013 0.000 1.152 322 D CA 1.229 55.226 54.000 -0.005 0.000 0.736 322 D CB -0.645 40.152 40.800 -0.005 0.000 1.084 322 D HN 0.553 nan 8.370 nan 0.000 0.429 323 E N -0.504 119.685 120.200 -0.019 0.000 2.292 323 E HA 0.583 4.933 4.350 0.000 0.000 0.272 323 E C -0.299 176.200 176.600 -0.167 0.000 0.881 323 E CA -0.712 55.644 56.400 -0.074 0.000 0.754 323 E CB 2.103 31.778 29.700 -0.040 0.000 1.201 323 E HN -0.011 nan 8.360 nan 0.000 0.425 324 L N 2.576 123.665 121.223 -0.223 0.000 2.305 324 L HA 0.400 4.740 4.340 0.000 0.000 0.284 324 L C -0.614 175.985 176.870 -0.452 0.000 1.013 324 L CA -1.006 53.621 54.840 -0.355 0.000 0.819 324 L CB 1.634 43.472 42.059 -0.368 0.000 1.227 324 L HN 0.314 nan 8.230 nan 0.000 0.417 325 V N 4.360 123.957 119.914 -0.528 0.000 2.267 325 V HA 0.028 4.148 4.120 0.000 0.000 0.254 325 V C 0.534 176.414 176.094 -0.357 0.000 1.144 325 V CA -0.144 61.875 62.300 -0.468 0.000 0.992 325 V CB -0.286 31.191 31.823 -0.577 0.000 1.199 325 V HN 0.639 nan 8.190 nan 0.000 0.493 326 Y N 2.595 122.832 120.300 -0.106 0.000 2.274 326 Y HA 0.210 4.760 4.550 0.000 0.000 0.290 326 Y C 1.333 177.217 175.900 -0.027 0.000 1.145 326 Y CA 1.196 59.288 58.100 -0.013 0.000 1.203 326 Y CB 0.213 38.752 38.460 0.131 0.000 0.984 326 Y HN 0.665 nan 8.280 nan 0.000 0.533 327 A N -1.429 121.448 122.820 0.094 0.000 2.586 327 A HA 0.331 4.651 4.320 0.000 0.000 0.291 327 A C -0.030 177.526 177.584 -0.047 0.000 1.062 327 A CA -0.435 51.583 52.037 -0.031 0.000 0.666 327 A CB 0.159 19.158 19.000 -0.003 0.000 1.281 327 A HN -0.029 nan 8.150 nan 0.000 0.421 328 D N 0.758 121.081 120.400 -0.128 0.000 2.172 328 D HA -0.161 4.479 4.640 0.000 0.000 0.196 328 D C 0.839 177.202 176.300 0.104 0.000 0.999 328 D CA 2.246 56.239 54.000 -0.012 0.000 0.856 328 D CB 0.018 40.847 40.800 0.048 0.000 0.934 328 D HN 0.709 nan 8.370 nan 0.000 0.453 329 D N -1.723 118.799 120.400 0.204 0.000 2.358 329 D HA -0.076 4.564 4.640 0.000 0.000 0.224 329 D C -0.433 176.032 176.300 0.274 0.000 1.123 329 D CA -0.418 53.721 54.000 0.231 0.000 0.833 329 D CB -0.547 40.428 40.800 0.292 0.000 0.946 329 D HN 0.162 nan 8.370 nan 0.000 0.505 330 Y N 0.679 121.001 120.300 0.037 0.000 2.412 330 Y HA 0.335 4.885 4.550 0.000 0.000 0.339 330 Y C -1.535 174.385 175.900 0.033 0.000 1.151 330 Y CA -1.009 57.115 58.100 0.039 0.000 1.355 330 Y CB 0.416 38.908 38.460 0.054 0.000 1.120 330 Y HN -0.134 nan 8.280 nan 0.000 0.529 331 I N 5.416 125.832 120.570 -0.256 0.000 2.404 331 I HA 0.465 4.635 4.170 0.000 0.000 0.293 331 I C -0.467 175.473 176.117 -0.294 0.000 0.992 331 I CA -0.816 60.326 61.300 -0.263 0.000 1.149 331 I CB 1.808 39.653 38.000 -0.259 0.000 1.315 331 I HN 0.396 nan 8.210 nan 0.000 0.446 332 M N 5.849 125.331 119.600 -0.198 0.000 2.101 332 M HA 0.259 4.739 4.480 0.000 0.000 0.340 332 M C -0.842 175.404 176.300 -0.090 0.000 1.057 332 M CA -0.810 54.405 55.300 -0.142 0.000 0.984 332 M CB 1.089 33.681 32.600 -0.013 0.000 1.560 332 M HN 0.523 nan 8.290 nan 0.000 0.435 333 D N 1.143 121.496 120.400 -0.079 0.000 2.388 333 D HA 0.095 4.735 4.640 0.000 0.000 0.254 333 D C 0.718 177.000 176.300 -0.031 0.000 1.111 333 D CA -0.551 53.422 54.000 -0.045 0.000 0.993 333 D CB 0.766 41.547 40.800 -0.032 0.000 1.118 333 D HN 0.668 nan 8.370 nan 0.000 0.502 334 E N -0.495 119.693 120.200 -0.021 0.000 2.097 334 E HA -0.284 4.066 4.350 0.000 0.000 0.196 334 E C 0.779 177.372 176.600 -0.012 0.000 1.000 334 E CA 1.677 58.069 56.400 -0.015 0.000 0.804 334 E CB 0.065 29.758 29.700 -0.012 0.000 0.740 334 E HN 0.437 nan 8.360 nan 0.000 0.454 335 D N -0.006 120.386 120.400 -0.013 0.000 2.097 335 D HA -0.155 4.485 4.640 0.000 0.000 0.195 335 D C 2.018 178.313 176.300 -0.009 0.000 0.989 335 D CA 0.976 54.971 54.000 -0.009 0.000 0.827 335 D CB -0.349 40.446 40.800 -0.008 0.000 0.966 335 D HN 0.163 nan 8.370 nan 0.000 0.456 336 Q N 0.229 120.016 119.800 -0.021 0.000 2.112 336 Q HA -0.098 4.242 4.340 0.000 0.000 0.206 336 Q C 2.269 178.263 176.000 -0.009 0.000 0.987 336 Q CA 1.533 57.320 55.803 -0.027 0.000 0.858 336 Q CB -0.186 28.507 28.738 -0.075 0.000 0.905 336 Q HN 0.082 nan 8.270 nan 0.000 0.420 337 S N 0.039 115.735 115.700 -0.007 0.000 2.368 337 S HA -0.153 4.317 4.470 0.000 0.000 0.225 337 S C 1.656 176.263 174.600 0.012 0.000 1.030 337 S CA 1.224 59.430 58.200 0.010 0.000 0.999 337 S CB -0.123 63.083 63.200 0.009 0.000 0.844 337 S HN 0.292 nan 8.310 nan 0.000 0.459 338 K N 1.021 121.424 120.400 0.006 0.000 2.009 338 K HA -0.029 4.291 4.320 0.000 0.000 0.210 338 K C 2.003 178.613 176.600 0.017 0.000 1.049 338 K CA 1.167 57.459 56.287 0.009 0.000 0.929 338 K CB -0.418 32.085 32.500 0.004 0.000 0.714 338 K HN 0.282 nan 8.250 nan 0.000 0.440 339 L N 0.258 121.491 121.223 0.017 0.000 2.127 339 L HA -0.182 4.158 4.340 0.000 0.000 0.211 339 L C 2.285 179.175 176.870 0.034 0.000 1.089 339 L CA 1.140 55.994 54.840 0.023 0.000 0.757 339 L CB -0.587 41.485 42.059 0.021 0.000 0.899 339 L HN 0.233 nan 8.230 nan 0.000 0.434 340 A N -0.293 122.550 122.820 0.039 0.000 2.238 340 A HA 0.256 4.576 4.320 0.000 0.000 0.208 340 A C 1.699 179.327 177.584 0.073 0.000 1.177 340 A CA 0.647 52.717 52.037 0.056 0.000 0.804 340 A CB -0.552 18.483 19.000 0.058 0.000 0.823 340 A HN 0.523 nan 8.150 nan 0.000 0.482 341 G N -0.931 107.905 108.800 0.060 0.000 2.283 341 G HA2 -0.240 3.720 3.960 0.000 0.000 0.280 341 G HA3 -0.240 3.720 3.960 0.000 0.000 0.280 341 G C 0.359 175.302 174.900 0.072 0.000 1.029 341 G CA 0.652 45.795 45.100 0.073 0.000 0.840 341 G HN 0.589 nan 8.290 nan 0.000 0.505 342 L N -0.789 120.454 121.223 0.033 0.000 3.014 342 L HA 0.300 4.640 4.340 0.000 0.000 0.263 342 L C 2.220 179.069 176.870 -0.036 0.000 1.207 342 L CA -0.330 54.501 54.840 -0.015 0.000 1.017 342 L CB 0.282 42.362 42.059 0.035 0.000 1.360 342 L HN 0.282 nan 8.230 nan 0.000 0.560 343 L N 0.067 121.273 121.223 -0.028 0.000 2.012 343 L HA -0.183 4.158 4.340 0.000 0.000 0.210 343 L C 1.847 178.692 176.870 -0.042 0.000 1.073 343 L CA 2.094 56.919 54.840 -0.025 0.000 0.748 343 L CB -0.314 41.735 42.059 -0.016 0.000 0.891 343 L HN 0.218 nan 8.230 nan 0.000 0.431 344 D N -0.708 119.652 120.400 -0.066 0.000 2.123 344 D HA -0.137 4.503 4.640 0.000 0.000 0.200 344 D C 2.187 178.437 176.300 -0.084 0.000 0.976 344 D CA 1.159 55.116 54.000 -0.071 0.000 0.831 344 D CB -0.207 40.547 40.800 -0.076 0.000 0.974 344 D HN 0.278 nan 8.370 nan 0.000 0.469 345 L N 1.360 122.507 121.223 -0.127 0.000 2.027 345 L HA -0.069 4.271 4.340 0.000 0.000 0.206 345 L C 1.530 178.374 176.870 -0.043 0.000 1.074 345 L CA 1.657 56.430 54.840 -0.111 0.000 0.745 345 L CB -0.949 41.001 42.059 -0.182 0.000 0.898 345 L HN -0.111 nan 8.230 nan 0.000 0.433 346 N N -0.050 118.639 118.700 -0.018 0.000 2.244 346 N HA -0.139 4.601 4.740 0.000 0.000 0.183 346 N C 1.607 177.105 175.510 -0.020 0.000 1.016 346 N CA 0.876 53.933 53.050 0.011 0.000 0.866 346 N CB -0.434 38.080 38.487 0.044 0.000 0.980 346 N HN 0.358 nan 8.380 nan 0.000 0.430 347 N N 1.007 119.690 118.700 -0.029 0.000 2.149 347 N HA -0.084 4.656 4.740 0.000 0.000 0.188 347 N C 1.462 176.949 175.510 -0.039 0.000 1.019 347 N CA 1.119 54.148 53.050 -0.033 0.000 0.857 347 N CB -0.247 38.220 38.487 -0.033 0.000 0.997 347 N HN 0.245 nan 8.380 nan 0.000 0.426 348 A N 0.469 123.264 122.820 -0.041 0.000 2.014 348 A HA 0.016 4.336 4.320 0.000 0.000 0.218 348 A C 2.271 179.828 177.584 -0.045 0.000 1.163 348 A CA 0.631 52.642 52.037 -0.044 0.000 0.652 348 A CB -0.353 18.621 19.000 -0.044 0.000 0.808 348 A HN 0.223 nan 8.150 nan 0.000 0.449 349 I N -0.603 119.943 120.570 -0.040 0.000 2.406 349 I HA -0.136 4.034 4.170 0.000 0.000 0.249 349 I C 2.050 178.134 176.117 -0.055 0.000 1.122 349 I CA 0.655 61.928 61.300 -0.044 0.000 1.431 349 I CB -0.151 37.824 38.000 -0.042 0.000 1.087 349 I HN 0.244 nan 8.210 nan 0.000 0.424 350 L N 0.266 121.457 121.223 -0.054 0.000 2.275 350 L HA -0.201 4.139 4.340 0.000 0.000 0.215 350 L C 2.537 179.374 176.870 -0.054 0.000 1.119 350 L CA 1.036 55.844 54.840 -0.054 0.000 0.790 350 L CB -0.421 41.611 42.059 -0.046 0.000 0.919 350 L HN 0.386 nan 8.230 nan 0.000 0.443 351 Q N 0.192 119.956 119.800 -0.059 0.000 2.079 351 Q HA -0.176 4.164 4.340 0.000 0.000 0.200 351 Q C 2.350 178.286 176.000 -0.106 0.000 0.974 351 Q CA 1.221 56.981 55.803 -0.072 0.000 0.840 351 Q CB 0.094 28.793 28.738 -0.066 0.000 0.898 351 Q HN 0.500 nan 8.270 nan 0.000 0.430 352 L N -0.504 120.652 121.223 -0.111 0.000 2.056 352 L HA -0.174 4.166 4.340 0.000 0.000 0.207 352 L C 2.332 179.130 176.870 -0.119 0.000 1.078 352 L CA 0.647 55.381 54.840 -0.177 0.000 0.749 352 L CB -0.374 41.633 42.059 -0.087 0.000 0.901 352 L HN 0.075 nan 8.230 nan 0.000 0.433 353 V N 0.023 119.919 119.914 -0.030 0.000 2.287 353 V HA -0.345 3.775 4.120 0.000 0.000 0.248 353 V C 2.597 178.689 176.094 -0.004 0.000 1.053 353 V CA 1.974 64.281 62.300 0.012 0.000 1.027 353 V CB -0.602 31.206 31.823 -0.026 0.000 0.646 353 V HN 0.450 nan 8.190 nan 0.000 0.447 354 K N 0.137 120.512 120.400 -0.041 0.000 2.057 354 K HA -0.252 4.068 4.320 0.000 0.000 0.207 354 K C 2.324 178.895 176.600 -0.049 0.000 1.049 354 K CA 1.875 58.139 56.287 -0.039 0.000 0.931 354 K CB -0.153 32.319 32.500 -0.047 0.000 0.714 354 K HN 0.385 nan 8.250 nan 0.000 0.440 355 K N -0.274 120.061 120.400 -0.108 0.000 1.978 355 K HA -0.187 4.133 4.320 0.000 0.000 0.214 355 K C 2.154 178.712 176.600 -0.070 0.000 1.049 355 K CA 1.842 58.042 56.287 -0.146 0.000 0.939 355 K CB -0.302 32.025 32.500 -0.289 0.000 0.721 355 K HN 0.111 nan 8.250 nan 0.000 0.441 356 Y N 1.444 121.737 120.300 -0.011 0.000 2.298 356 Y HA -0.190 4.360 4.550 0.000 0.000 0.287 356 Y C 2.182 178.077 175.900 -0.009 0.000 1.164 356 Y CA 1.129 59.229 58.100 -0.001 0.000 1.229 356 Y CB -0.243 38.224 38.460 0.011 0.000 0.977 356 Y HN 0.125 nan 8.280 nan 0.000 0.538 357 K N -0.346 120.123 120.400 0.114 0.000 2.057 357 K HA -0.131 4.189 4.320 0.000 0.000 0.207 357 K C 2.111 178.734 176.600 0.037 0.000 1.049 357 K CA 1.573 57.890 56.287 0.049 0.000 0.931 357 K CB -0.228 32.280 32.500 0.014 0.000 0.714 357 K HN 0.228 nan 8.250 nan 0.000 0.440 358 S N 1.158 116.875 115.700 0.028 0.000 2.442 358 S HA -0.077 4.393 4.470 0.000 0.000 0.236 358 S C 1.653 176.273 174.600 0.033 0.000 1.007 358 S CA 1.126 59.338 58.200 0.020 0.000 0.965 358 S CB -0.091 63.112 63.200 0.005 0.000 0.773 358 S HN 0.305 nan 8.310 nan 0.000 0.504 359 M N 0.483 120.118 119.600 0.058 0.000 2.495 359 M HA 0.216 4.696 4.480 0.000 0.000 0.237 359 M C -0.303 176.031 176.300 0.058 0.000 1.131 359 M CA 0.123 55.459 55.300 0.060 0.000 1.032 359 M CB -0.231 32.427 32.600 0.098 0.000 1.513 359 M HN -0.022 nan 8.290 nan 0.000 0.488 360 K N 1.768 122.206 120.400 0.062 0.000 3.490 360 K HA -0.163 4.157 4.320 0.000 0.000 0.273 360 K C -0.416 176.232 176.600 0.081 0.000 0.916 360 K CA -0.042 56.283 56.287 0.064 0.000 0.718 360 K CB -1.753 30.788 32.500 0.068 0.000 1.477 360 K HN 0.255 nan 8.250 nan 0.000 0.452 361 L N 1.473 122.749 121.223 0.089 0.000 2.525 361 L HA -0.025 4.315 4.340 0.000 0.000 0.278 361 L C 0.432 177.392 176.870 0.150 0.000 1.218 361 L CA 1.059 55.954 54.840 0.092 0.000 0.878 361 L CB 0.424 42.508 42.059 0.042 0.000 1.127 361 L HN 0.225 nan 8.230 nan 0.000 0.492 362 E N 3.118 123.408 120.200 0.149 0.000 2.263 362 E HA 0.214 4.564 4.350 0.000 0.000 0.264 362 E C 0.091 176.751 176.600 0.099 0.000 0.923 362 E CA -0.774 55.735 56.400 0.181 0.000 0.802 362 E CB 1.667 31.499 29.700 0.220 0.000 1.228 362 E HN 0.523 nan 8.360 nan 0.000 0.417 363 K N 1.183 121.641 120.400 0.096 0.000 2.063 363 K HA -0.229 4.091 4.320 0.000 0.000 0.208 363 K C 1.287 177.781 176.600 -0.177 0.000 1.048 363 K CA 1.776 58.009 56.287 -0.090 0.000 0.928 363 K CB 0.098 32.612 32.500 0.023 0.000 0.713 363 K HN 0.413 nan 8.250 nan 0.000 0.442 364 E N 0.374 120.446 120.200 -0.213 0.000 2.171 364 E HA -0.209 4.141 4.350 0.000 0.000 0.197 364 E C 1.644 177.923 176.600 -0.535 0.000 0.997 364 E CA 1.783 57.909 56.400 -0.457 0.000 0.810 364 E CB 0.051 29.314 29.700 -0.729 0.000 0.738 364 E HN 0.470 nan 8.360 nan 0.000 0.467 365 E N -0.586 119.383 120.200 -0.385 0.000 2.102 365 E HA -0.057 4.293 4.350 0.000 0.000 0.190 365 E C 1.686 178.167 176.600 -0.198 0.000 0.971 365 E CA 0.265 56.501 56.400 -0.274 0.000 0.821 365 E CB -0.178 29.442 29.700 -0.133 0.000 0.777 365 E HN 0.181 nan 8.360 nan 0.000 0.460 366 F N 2.486 122.210 119.950 -0.377 0.000 2.063 366 F HA -0.268 4.259 4.527 0.000 0.000 0.298 366 F C 2.179 177.764 175.800 -0.357 0.000 1.109 366 F CA 1.856 59.578 58.000 -0.464 0.000 1.212 366 F CB -0.707 37.765 39.000 -0.880 0.000 0.973 366 F HN -0.054 nan 8.300 nan 0.000 0.480 367 V N -2.393 117.128 119.914 -0.654 0.000 2.591 367 V HA -0.111 4.009 4.120 0.000 0.000 0.249 367 V C 1.979 177.891 176.094 -0.303 0.000 1.053 367 V CA 2.149 64.066 62.300 -0.638 0.000 1.068 367 V CB -1.403 30.180 31.823 -0.399 0.000 0.689 367 V HN 0.414 nan 8.190 nan 0.000 0.462 368 T N 1.019 115.424 114.554 -0.249 0.000 2.867 368 T HA 0.076 4.426 4.350 0.000 0.000 0.268 368 T C 1.887 176.525 174.700 -0.103 0.000 1.057 368 T CA 1.851 63.864 62.100 -0.146 0.000 1.136 368 T CB -0.301 68.477 68.868 -0.151 0.000 0.874 368 T HN 0.408 nan 8.240 nan 0.000 0.466 369 L N 0.390 121.528 121.223 -0.142 0.000 2.109 369 L HA -0.028 4.312 4.340 0.000 0.000 0.207 369 L C 2.674 179.499 176.870 -0.074 0.000 1.086 369 L CA 1.215 56.005 54.840 -0.083 0.000 0.760 369 L CB -0.326 41.691 42.059 -0.070 0.000 0.910 369 L HN 0.191 nan 8.230 nan 0.000 0.437 370 K N -0.153 120.140 120.400 -0.178 0.000 2.103 370 K HA -0.188 4.132 4.320 0.000 0.000 0.207 370 K C 2.148 178.852 176.600 0.174 0.000 1.048 370 K CA 1.364 57.588 56.287 -0.104 0.000 0.930 370 K CB -0.179 32.072 32.500 -0.415 0.000 0.716 370 K HN 0.305 nan 8.250 nan 0.000 0.444 371 A N 1.488 124.398 122.820 0.151 0.000 1.855 371 A HA -0.145 4.175 4.320 0.000 0.000 0.215 371 A C 2.106 179.711 177.584 0.036 0.000 1.191 371 A CA 1.293 53.379 52.037 0.081 0.000 0.613 371 A CB -0.558 18.438 19.000 -0.007 0.000 0.829 371 A HN 0.170 nan 8.150 nan 0.000 0.442 372 I N -0.129 120.455 120.570 0.024 0.000 2.361 372 I HA -0.263 3.907 4.170 0.000 0.000 0.251 372 I C 2.900 179.035 176.117 0.030 0.000 1.133 372 I CA 0.901 62.215 61.300 0.022 0.000 1.413 372 I CB -0.241 37.767 38.000 0.013 0.000 1.073 372 I HN 0.367 nan 8.210 nan 0.000 0.424 373 A N 0.607 123.450 122.820 0.038 0.000 1.933 373 A HA -0.213 4.107 4.320 0.000 0.000 0.218 373 A C 2.230 179.851 177.584 0.062 0.000 1.175 373 A CA 1.475 53.538 52.037 0.043 0.000 0.628 373 A CB -0.710 18.314 19.000 0.039 0.000 0.814 373 A HN 0.363 nan 8.150 nan 0.000 0.444 374 L N -0.187 121.087 121.223 0.086 0.000 1.994 374 L HA -0.061 4.279 4.340 0.000 0.000 0.208 374 L C 2.741 179.667 176.870 0.094 0.000 1.071 374 L CA 2.310 57.208 54.840 0.097 0.000 0.745 374 L CB -0.924 41.170 42.059 0.059 0.000 0.892 374 L HN 0.339 nan 8.230 nan 0.000 0.431 375 A N -0.800 122.063 122.820 0.072 0.000 1.940 375 A HA -0.241 4.079 4.320 0.000 0.000 0.219 375 A C 1.942 179.562 177.584 0.061 0.000 1.176 375 A CA 1.945 54.027 52.037 0.076 0.000 0.631 375 A CB -0.778 18.255 19.000 0.055 0.000 0.814 375 A HN 0.591 nan 8.150 nan 0.000 0.446 376 N N -0.374 118.353 118.700 0.045 0.000 2.320 376 N HA 0.033 4.773 4.740 0.000 0.000 0.237 376 N C 0.952 176.482 175.510 0.033 0.000 1.129 376 N CA 0.695 53.763 53.050 0.029 0.000 0.854 376 N CB -0.082 38.410 38.487 0.009 0.000 1.083 376 N HN 0.361 nan 8.380 nan 0.000 0.504 377 S N -1.115 114.616 115.700 0.052 0.000 2.607 377 S HA 0.029 4.499 4.470 0.000 0.000 0.224 377 S C 0.057 174.686 174.600 0.050 0.000 0.969 377 S CA -0.132 58.100 58.200 0.054 0.000 0.927 377 S CB -0.026 63.222 63.200 0.079 0.000 0.772 377 S HN 0.206 nan 8.310 nan 0.000 0.533 378 D N 1.426 121.850 120.400 0.040 0.000 2.800 378 D HA -0.140 4.500 4.640 0.000 0.000 0.232 378 D C -0.056 176.260 176.300 0.028 0.000 1.137 378 D CA 1.021 55.037 54.000 0.026 0.000 0.718 378 D CB -1.803 39.007 40.800 0.016 0.000 1.084 378 D HN 0.583 nan 8.370 nan 0.000 0.432 379 S N -0.850 114.877 115.700 0.046 0.000 2.560 379 S HA 0.155 4.625 4.470 0.000 0.000 0.284 379 S C 1.810 176.403 174.600 -0.012 0.000 1.327 379 S CA -0.153 58.080 58.200 0.055 0.000 1.055 379 S CB 0.741 64.000 63.200 0.099 0.000 0.868 379 S HN 0.221 nan 8.310 nan 0.000 0.506 380 M N 3.149 122.697 119.600 -0.087 0.000 2.229 380 M HA -0.022 4.458 4.480 0.000 0.000 0.264 380 M C 0.422 176.473 176.300 -0.415 0.000 1.063 380 M CA 1.188 56.290 55.300 -0.330 0.000 1.114 380 M CB -0.176 32.083 32.600 -0.567 0.000 1.387 380 M HN 0.642 nan 8.290 nan 0.000 0.420 381 H N 0.337 119.425 119.070 0.030 0.000 2.412 381 H HA 0.307 4.863 4.556 0.000 0.000 0.239 381 H C -0.569 174.771 175.328 0.019 0.000 1.388 381 H CA -0.447 55.614 56.048 0.022 0.000 1.148 381 H CB 0.148 29.924 29.762 0.023 0.000 1.637 381 H HN 0.114 nan 8.280 nan 0.000 0.542 382 I N 1.648 122.263 120.570 0.074 0.000 2.416 382 I HA -0.022 4.148 4.170 0.000 0.000 0.288 382 I C 1.463 177.603 176.117 0.038 0.000 1.051 382 I CA 0.266 61.597 61.300 0.051 0.000 1.375 382 I CB 1.130 39.148 38.000 0.028 0.000 1.407 382 I HN 0.407 nan 8.210 nan 0.000 0.516 383 E N 3.068 123.285 120.200 0.029 0.000 2.047 383 E HA -0.165 4.185 4.350 0.000 0.000 0.191 383 E C 0.057 176.659 176.600 0.004 0.000 0.987 383 E CA 1.099 57.508 56.400 0.015 0.000 0.799 383 E CB 0.245 29.947 29.700 0.003 0.000 0.752 383 E HN 0.500 nan 8.360 nan 0.000 0.449 384 D N 0.155 120.552 120.400 -0.005 0.000 2.460 384 D HA 0.093 4.733 4.640 0.000 0.000 0.268 384 D C 0.623 176.920 176.300 -0.006 0.000 1.153 384 D CA -0.190 53.804 54.000 -0.010 0.000 0.929 384 D CB 1.062 41.848 40.800 -0.022 0.000 1.015 384 D HN -0.196 nan 8.370 nan 0.000 0.502 385 V N 2.910 122.824 119.914 -0.000 0.000 2.287 385 V HA -0.274 3.846 4.120 0.000 0.000 0.248 385 V C 1.890 177.986 176.094 0.003 0.000 1.053 385 V CA 1.937 64.239 62.300 0.003 0.000 1.027 385 V CB -0.184 31.641 31.823 0.003 0.000 0.646 385 V HN 0.460 nan 8.190 nan 0.000 0.447 386 E N 0.582 120.782 120.200 -0.000 0.000 2.033 386 E HA -0.240 4.110 4.350 0.000 0.000 0.199 386 E C 2.299 178.899 176.600 -0.001 0.000 1.011 386 E CA 1.697 58.098 56.400 0.000 0.000 0.815 386 E CB -0.740 28.959 29.700 -0.002 0.000 0.755 386 E HN 0.575 nan 8.360 nan 0.000 0.451 387 A N 0.768 123.583 122.820 -0.008 0.000 1.903 387 A HA -0.250 4.070 4.320 0.000 0.000 0.219 387 A C 2.552 180.133 177.584 -0.005 0.000 1.191 387 A CA 2.024 54.054 52.037 -0.013 0.000 0.638 387 A CB -1.072 17.912 19.000 -0.028 0.000 0.823 387 A HN 0.168 nan 8.150 nan 0.000 0.451 388 V N -0.672 119.242 119.914 0.000 0.000 2.594 388 V HA -0.269 3.851 4.120 0.000 0.000 0.253 388 V C 2.606 178.715 176.094 0.024 0.000 1.069 388 V CA 2.288 64.597 62.300 0.016 0.000 1.082 388 V CB -0.690 31.145 31.823 0.020 0.000 0.680 388 V HN 0.701 nan 8.190 nan 0.000 0.469 389 Q N -0.235 119.576 119.800 0.018 0.000 2.137 389 Q HA -0.166 4.174 4.340 0.000 0.000 0.198 389 Q C 2.236 178.252 176.000 0.027 0.000 0.960 389 Q CA 1.230 57.047 55.803 0.023 0.000 0.847 389 Q CB -0.058 28.691 28.738 0.018 0.000 0.915 389 Q HN 0.445 nan 8.270 nan 0.000 0.448 390 K N 0.226 120.637 120.400 0.019 0.000 2.097 390 K HA -0.145 4.175 4.320 0.000 0.000 0.206 390 K C 1.674 178.286 176.600 0.021 0.000 1.049 390 K CA 0.890 57.187 56.287 0.017 0.000 0.933 390 K CB -0.427 32.076 32.500 0.006 0.000 0.717 390 K HN 0.230 nan 8.250 nan 0.000 0.442 391 L N 1.021 122.257 121.223 0.023 0.000 2.027 391 L HA -0.100 4.240 4.340 0.000 0.000 0.206 391 L C 2.065 178.959 176.870 0.041 0.000 1.074 391 L CA 1.681 56.538 54.840 0.030 0.000 0.745 391 L CB -0.661 41.424 42.059 0.042 0.000 0.898 391 L HN 0.291 nan 8.230 nan 0.000 0.433 392 Q N -0.581 119.247 119.800 0.046 0.000 2.077 392 Q HA -0.310 4.030 4.340 0.000 0.000 0.206 392 Q C 1.982 178.034 176.000 0.087 0.000 0.989 392 Q CA 2.285 58.120 55.803 0.054 0.000 0.853 392 Q CB -0.321 28.443 28.738 0.042 0.000 0.907 392 Q HN 0.630 nan 8.270 nan 0.000 0.418 393 D N -0.580 119.868 120.400 0.080 0.000 2.117 393 D HA -0.140 4.500 4.640 0.000 0.000 0.197 393 D C 1.749 178.091 176.300 0.070 0.000 0.987 393 D CA 1.003 55.062 54.000 0.098 0.000 0.829 393 D CB 0.120 40.956 40.800 0.060 0.000 0.961 393 D HN 0.014 nan 8.370 nan 0.000 0.460 394 V N 0.451 120.390 119.914 0.041 0.000 2.255 394 V HA -0.241 3.879 4.120 0.000 0.000 0.247 394 V C 2.619 178.730 176.094 0.028 0.000 1.051 394 V CA 1.437 63.748 62.300 0.019 0.000 1.018 394 V CB -0.563 31.263 31.823 0.004 0.000 0.641 394 V HN 0.325 nan 8.190 nan 0.000 0.445 395 L N -0.745 120.504 121.223 0.042 0.000 2.083 395 L HA -0.213 4.127 4.340 0.000 0.000 0.209 395 L C 2.528 179.456 176.870 0.098 0.000 1.083 395 L CA 2.000 56.866 54.840 0.044 0.000 0.752 395 L CB -0.893 41.183 42.059 0.029 0.000 0.899 395 L HN 0.529 nan 8.230 nan 0.000 0.433 396 H N 0.369 119.442 119.070 0.006 0.000 2.267 396 H HA -0.266 4.290 4.556 0.000 0.000 0.297 396 H C 2.253 177.594 175.328 0.022 0.000 1.080 396 H CA 1.949 58.005 56.048 0.015 0.000 1.278 396 H CB 0.165 29.937 29.762 0.016 0.000 1.365 396 H HN 0.331 nan 8.280 nan 0.000 0.489 397 E N 0.239 120.382 120.200 -0.094 0.000 2.187 397 E HA -0.225 4.125 4.350 0.000 0.000 0.199 397 E C 2.232 178.813 176.600 -0.032 0.000 1.004 397 E CA 0.942 57.262 56.400 -0.134 0.000 0.813 397 E CB -0.144 29.505 29.700 -0.085 0.000 0.736 397 E HN 0.597 nan 8.360 nan 0.000 0.468 398 A N 0.872 123.699 122.820 0.011 0.000 1.873 398 A HA -0.159 4.161 4.320 0.000 0.000 0.215 398 A C 2.104 179.728 177.584 0.067 0.000 1.186 398 A CA 1.238 53.293 52.037 0.031 0.000 0.616 398 A CB -0.640 18.367 19.000 0.011 0.000 0.823 398 A HN 0.359 nan 8.150 nan 0.000 0.442 399 L N -0.473 120.795 121.223 0.076 0.000 1.989 399 L HA -0.209 4.131 4.340 0.000 0.000 0.211 399 L C 2.484 179.450 176.870 0.159 0.000 1.071 399 L CA 2.793 57.704 54.840 0.119 0.000 0.749 399 L CB -0.898 41.239 42.059 0.130 0.000 0.890 399 L HN 0.444 nan 8.230 nan 0.000 0.431 400 Q N -0.423 119.435 119.800 0.097 0.000 2.112 400 Q HA -0.280 4.060 4.340 0.000 0.000 0.206 400 Q C 1.992 178.025 176.000 0.055 0.000 0.987 400 Q CA 2.332 58.164 55.803 0.047 0.000 0.858 400 Q CB -0.489 28.188 28.738 -0.102 0.000 0.905 400 Q HN 0.680 nan 8.270 nan 0.000 0.420 401 D N -1.755 118.677 120.400 0.054 0.000 2.194 401 D HA -0.143 4.497 4.640 0.000 0.000 0.204 401 D C 1.553 177.910 176.300 0.094 0.000 0.964 401 D CA 0.652 54.686 54.000 0.057 0.000 0.846 401 D CB -0.220 40.609 40.800 0.047 0.000 0.962 401 D HN 0.400 nan 8.370 nan 0.000 0.490 402 Y N 1.437 121.750 120.300 0.021 0.000 2.128 402 Y HA -0.166 4.384 4.550 0.000 0.000 0.284 402 Y C 1.917 177.868 175.900 0.084 0.000 1.154 402 Y CA 1.816 59.933 58.100 0.029 0.000 1.149 402 Y CB -0.043 38.412 38.460 -0.009 0.000 0.976 402 Y HN -0.077 nan 8.280 nan 0.000 0.505 403 E N 0.299 120.566 120.200 0.111 0.000 2.107 403 E HA -0.109 4.241 4.350 0.000 0.000 0.191 403 E C 2.450 179.059 176.600 0.015 0.000 0.982 403 E CA 0.956 57.399 56.400 0.071 0.000 0.809 403 E CB -0.767 29.024 29.700 0.152 0.000 0.756 403 E HN 0.571 nan 8.360 nan 0.000 0.459 404 A N 1.167 123.997 122.820 0.017 0.000 1.908 404 A HA -0.116 4.204 4.320 0.000 0.000 0.218 404 A C 2.408 179.976 177.584 -0.028 0.000 1.181 404 A CA 2.124 54.163 52.037 0.005 0.000 0.627 404 A CB -0.869 18.136 19.000 0.009 0.000 0.818 404 A HN 0.344 nan 8.150 nan 0.000 0.445 405 G N -2.102 106.659 108.800 -0.065 0.000 2.510 405 G HA2 0.063 4.023 3.960 0.000 0.000 0.212 405 G HA3 0.063 4.023 3.960 0.000 0.000 0.212 405 G C 1.554 176.359 174.900 -0.159 0.000 1.151 405 G CA 0.992 46.042 45.100 -0.083 0.000 0.817 405 G HN 0.502 nan 8.290 nan 0.000 0.534 406 Q N -0.126 119.492 119.800 -0.304 0.000 2.402 406 Q HA 0.102 4.442 4.340 0.000 0.000 0.206 406 Q C 0.258 175.906 176.000 -0.587 0.000 0.919 406 Q CA 0.516 56.038 55.803 -0.470 0.000 0.923 406 Q CB 0.186 28.431 28.738 -0.822 0.000 1.048 406 Q HN 0.494 nan 8.270 nan 0.000 0.515 407 H N -0.449 118.523 119.070 -0.164 0.000 2.597 407 H HA 0.195 4.751 4.556 0.000 0.000 0.225 407 H C -0.063 175.240 175.328 -0.041 0.000 1.422 407 H CA -0.090 55.915 56.048 -0.073 0.000 1.335 407 H CB 0.263 30.001 29.762 -0.041 0.000 1.783 407 H HN 0.251 nan 8.280 nan 0.000 0.513 408 M N 1.068 120.679 119.600 0.018 0.000 2.394 408 M HA -0.095 4.385 4.480 0.000 0.000 0.264 408 M C 2.263 178.582 176.300 0.032 0.000 1.073 408 M CA 1.192 56.503 55.300 0.018 0.000 1.111 408 M CB 0.257 32.852 32.600 -0.008 0.000 1.401 408 M HN 0.296 nan 8.290 nan 0.000 0.448 409 E N -0.056 120.169 120.200 0.042 0.000 2.265 409 E HA -0.193 4.157 4.350 0.000 0.000 0.196 409 E C -0.348 176.284 176.600 0.054 0.000 0.996 409 E CA 1.106 57.533 56.400 0.045 0.000 0.832 409 E CB -0.334 29.395 29.700 0.048 0.000 0.756 409 E HN 0.356 nan 8.360 nan 0.000 0.491 410 D N 0.965 121.408 120.400 0.072 0.000 2.420 410 D HA 0.196 4.836 4.640 0.000 0.000 0.255 410 D C -2.003 174.329 176.300 0.053 0.000 1.185 410 D CA -2.528 51.506 54.000 0.057 0.000 0.904 410 D CB 1.694 42.526 40.800 0.053 0.000 1.102 410 D HN -0.178 nan 8.370 nan 0.000 0.534 411 P HA -0.013 nan 4.420 nan 0.000 0.228 411 P C 0.736 178.062 177.300 0.043 0.000 1.151 411 P CA 0.460 63.584 63.100 0.039 0.000 0.770 411 P CB 0.394 32.112 31.700 0.030 0.000 0.786 412 R N -1.038 119.486 120.500 0.041 0.000 2.432 412 R HA 0.232 4.572 4.340 0.000 0.000 0.260 412 R C 2.191 178.516 176.300 0.043 0.000 0.935 412 R CA -0.270 55.855 56.100 0.041 0.000 1.080 412 R CB -0.074 30.246 30.300 0.032 0.000 1.155 412 R HN 0.021 nan 8.270 nan 0.000 0.531 413 R N 1.121 121.646 120.500 0.042 0.000 2.083 413 R HA -0.148 4.192 4.340 0.000 0.000 0.237 413 R C 2.007 178.338 176.300 0.051 0.000 1.137 413 R CA 1.845 57.962 56.100 0.027 0.000 0.951 413 R CB -0.169 30.126 30.300 -0.008 0.000 0.851 413 R HN 0.210 nan 8.270 nan 0.000 0.434 414 A N 0.135 123.002 122.820 0.078 0.000 1.873 414 A HA -0.162 4.158 4.320 0.000 0.000 0.218 414 A C 2.365 180.003 177.584 0.091 0.000 1.193 414 A CA 2.034 54.135 52.037 0.106 0.000 0.629 414 A CB -1.515 17.567 19.000 0.137 0.000 0.826 414 A HN 0.603 nan 8.150 nan 0.000 0.447 415 G N -0.568 108.279 108.800 0.078 0.000 2.421 415 G HA2 -0.253 3.707 3.960 0.000 0.000 0.216 415 G HA3 -0.253 3.707 3.960 0.000 0.000 0.216 415 G C 1.654 176.579 174.900 0.041 0.000 1.171 415 G CA 1.177 46.310 45.100 0.055 0.000 0.775 415 G HN 0.597 nan 8.290 nan 0.000 0.543 416 K N -0.538 119.887 120.400 0.041 0.000 2.152 416 K HA -0.019 4.301 4.320 0.000 0.000 0.206 416 K C 2.620 179.255 176.600 0.058 0.000 1.048 416 K CA 1.110 57.419 56.287 0.037 0.000 0.933 416 K CB -0.154 32.365 32.500 0.032 0.000 0.721 416 K HN 0.193 nan 8.250 nan 0.000 0.447 417 M N 0.431 120.076 119.600 0.075 0.000 2.077 417 M HA -0.095 4.385 4.480 0.000 0.000 0.261 417 M C 2.191 178.548 176.300 0.094 0.000 1.070 417 M CA 1.581 56.947 55.300 0.110 0.000 1.125 417 M CB -0.842 31.812 32.600 0.091 0.000 1.339 417 M HN 0.120 nan 8.290 nan 0.000 0.409 418 L N -0.721 120.532 121.223 0.050 0.000 2.187 418 L HA -0.193 4.147 4.340 0.000 0.000 0.213 418 L C 2.370 179.247 176.870 0.012 0.000 1.100 418 L CA 0.964 55.812 54.840 0.013 0.000 0.765 418 L CB -0.552 41.483 42.059 -0.041 0.000 0.904 418 L HN 0.308 nan 8.230 nan 0.000 0.437 419 M N -0.892 118.718 119.600 0.017 0.000 2.619 419 M HA -0.067 4.413 4.480 0.000 0.000 0.251 419 M C 1.957 178.251 176.300 -0.010 0.000 1.106 419 M CA 1.204 56.504 55.300 0.000 0.000 1.086 419 M CB -0.200 32.398 32.600 -0.003 0.000 1.465 419 M HN 0.343 nan 8.290 nan 0.000 0.506 420 T N -2.234 112.325 114.554 0.009 0.000 3.148 420 T HA 0.107 4.457 4.350 0.000 0.000 0.253 420 T C 1.491 176.191 174.700 -0.000 0.000 1.134 420 T CA 0.309 62.387 62.100 -0.037 0.000 1.051 420 T CB -0.234 68.611 68.868 -0.037 0.000 0.959 420 T HN 0.335 nan 8.240 nan 0.000 0.525 421 L N 0.537 121.774 121.223 0.024 0.000 2.095 421 L HA 0.142 4.482 4.340 0.000 0.000 0.204 421 L C -0.398 176.473 176.870 0.002 0.000 1.080 421 L CA 0.598 55.455 54.840 0.028 0.000 0.759 421 L CB -1.350 40.723 42.059 0.023 0.000 0.914 421 L HN 0.160 nan 8.230 nan 0.000 0.439 422 P HA -0.240 nan 4.420 nan 0.000 0.216 422 P C 1.742 179.028 177.300 -0.023 0.000 1.154 422 P CA 1.350 64.440 63.100 -0.017 0.000 0.865 422 P CB 0.055 31.743 31.700 -0.020 0.000 0.789 423 L N -1.339 119.862 121.223 -0.036 0.000 2.141 423 L HA -0.073 4.267 4.340 0.000 0.000 0.209 423 L C 2.054 178.903 176.870 -0.036 0.000 1.094 423 L CA 1.523 56.335 54.840 -0.047 0.000 0.763 423 L CB -1.444 40.568 42.059 -0.080 0.000 0.908 423 L HN -0.130 nan 8.230 nan 0.000 0.437 424 L N -0.371 120.842 121.223 -0.017 0.000 2.083 424 L HA -0.173 4.167 4.340 0.000 0.000 0.209 424 L C 2.705 179.565 176.870 -0.017 0.000 1.083 424 L CA 1.858 56.700 54.840 0.003 0.000 0.752 424 L CB -0.696 41.392 42.059 0.047 0.000 0.899 424 L HN 0.320 nan 8.230 nan 0.000 0.433 425 R N -0.707 119.783 120.500 -0.017 0.000 2.062 425 R HA -0.144 4.196 4.340 0.000 0.000 0.229 425 R C 2.377 178.660 176.300 -0.028 0.000 1.128 425 R CA 1.791 57.876 56.100 -0.025 0.000 0.960 425 R CB -0.613 29.679 30.300 -0.014 0.000 0.855 425 R HN 0.556 nan 8.270 nan 0.000 0.432 426 Q N -0.610 119.175 119.800 -0.024 0.000 2.062 426 Q HA -0.212 4.128 4.340 0.000 0.000 0.209 426 Q C 1.495 177.479 176.000 -0.028 0.000 0.996 426 Q CA 2.866 58.655 55.803 -0.023 0.000 0.859 426 Q CB -0.228 28.495 28.738 -0.024 0.000 0.920 426 Q HN 0.445 nan 8.270 nan 0.000 0.415 427 T N -0.215 114.318 114.554 -0.035 0.000 2.737 427 T HA -0.152 4.198 4.350 0.000 0.000 0.265 427 T C 1.892 176.562 174.700 -0.051 0.000 1.038 427 T CA 1.301 63.378 62.100 -0.039 0.000 1.144 427 T CB -0.441 68.405 68.868 -0.037 0.000 0.866 427 T HN 0.386 nan 8.240 nan 0.000 0.434 428 S N 0.749 116.409 115.700 -0.068 0.000 2.370 428 S HA -0.191 4.279 4.470 0.000 0.000 0.226 428 S C 2.189 176.716 174.600 -0.121 0.000 1.033 428 S CA 2.061 60.189 58.200 -0.119 0.000 1.011 428 S CB -0.894 62.222 63.200 -0.140 0.000 0.852 428 S HN 0.491 nan 8.310 nan 0.000 0.457 429 T N 1.478 115.991 114.554 -0.069 0.000 2.746 429 T HA -0.042 4.308 4.350 0.000 0.000 0.267 429 T C 1.834 176.529 174.700 -0.008 0.000 1.039 429 T CA 1.654 63.735 62.100 -0.031 0.000 1.142 429 T CB -0.294 68.572 68.868 -0.003 0.000 0.866 429 T HN 0.455 nan 8.240 nan 0.000 0.444 430 K N 0.887 121.281 120.400 -0.010 0.000 2.063 430 K HA -0.020 4.300 4.320 0.000 0.000 0.208 430 K C 2.478 179.100 176.600 0.037 0.000 1.048 430 K CA 1.268 57.562 56.287 0.011 0.000 0.928 430 K CB -0.315 32.178 32.500 -0.012 0.000 0.713 430 K HN 0.290 nan 8.250 nan 0.000 0.442 431 A N 0.471 123.292 122.820 0.001 0.000 1.858 431 A HA -0.138 4.182 4.320 0.000 0.000 0.216 431 A C 2.317 179.914 177.584 0.020 0.000 1.190 431 A CA 1.618 53.671 52.037 0.026 0.000 0.617 431 A CB -0.846 18.127 19.000 -0.044 0.000 0.827 431 A HN 0.073 nan 8.150 nan 0.000 0.443 432 V N 0.150 120.015 119.914 -0.082 0.000 2.252 432 V HA -0.397 3.723 4.120 0.000 0.000 0.249 432 V C 2.725 178.764 176.094 -0.091 0.000 1.056 432 V CA 2.523 64.743 62.300 -0.133 0.000 1.022 432 V CB -1.074 30.701 31.823 -0.080 0.000 0.641 432 V HN 0.657 nan 8.190 nan 0.000 0.445 433 Q N -0.812 119.032 119.800 0.073 0.000 2.045 433 Q HA -0.316 4.024 4.340 0.000 0.000 0.206 433 Q C 2.278 178.357 176.000 0.132 0.000 0.991 433 Q CA 2.395 58.290 55.803 0.154 0.000 0.851 433 Q CB -0.404 28.416 28.738 0.135 0.000 0.911 433 Q HN 0.809 nan 8.270 nan 0.000 0.418 434 H N -0.375 118.719 119.070 0.039 0.000 2.457 434 H HA -0.174 4.382 4.556 0.000 0.000 0.297 434 H C 1.565 176.933 175.328 0.067 0.000 1.092 434 H CA 1.527 57.603 56.048 0.046 0.000 1.309 434 H CB -0.148 29.638 29.762 0.041 0.000 1.382 434 H HN 0.258 nan 8.280 nan 0.000 0.535 435 F N -0.234 119.604 119.950 -0.187 0.000 2.128 435 F HA -0.144 4.383 4.527 0.000 0.000 0.295 435 F C 1.456 177.146 175.800 -0.182 0.000 1.100 435 F CA 1.149 58.995 58.000 -0.257 0.000 1.260 435 F CB -0.770 38.051 39.000 -0.298 0.000 1.009 435 F HN 0.132 nan 8.300 nan 0.000 0.476 436 Y N 0.593 120.849 120.300 -0.074 0.000 2.224 436 Y HA -0.182 4.368 4.550 0.000 0.000 0.289 436 Y C 2.480 178.277 175.900 -0.172 0.000 1.146 436 Y CA 1.205 59.206 58.100 -0.165 0.000 1.182 436 Y CB -1.612 36.850 38.460 0.003 0.000 0.983 436 Y HN 0.132 nan 8.280 nan 0.000 0.524 437 N N 0.659 119.365 118.700 0.009 0.000 2.205 437 N HA -0.138 4.602 4.740 0.000 0.000 0.186 437 N C 1.675 177.114 175.510 -0.119 0.000 1.015 437 N CA 1.766 54.796 53.050 -0.032 0.000 0.862 437 N CB -0.252 38.238 38.487 0.005 0.000 0.986 437 N HN 0.576 nan 8.380 nan 0.000 0.429 438 I N -2.705 117.721 120.570 -0.240 0.000 3.883 438 I HA 0.167 4.337 4.170 0.000 0.000 0.326 438 I C 0.337 176.319 176.117 -0.225 0.000 1.283 438 I CA 0.067 61.226 61.300 -0.234 0.000 1.161 438 I CB 0.094 37.910 38.000 -0.308 0.000 1.012 438 I HN -0.274 nan 8.210 nan 0.000 0.421 439 K N 2.613 122.849 120.400 -0.274 0.000 3.322 439 K HA 0.393 4.713 4.320 0.000 0.000 0.291 439 K C -0.545 175.981 176.600 -0.124 0.000 1.131 439 K CA 0.192 56.337 56.287 -0.237 0.000 1.185 439 K CB -0.114 32.206 32.500 -0.300 0.000 1.338 439 K HN 0.449 nan 8.250 nan 0.000 0.380 440 L N 0.000 121.165 121.223 -0.096 0.000 2.949 440 L HA 0.000 4.340 4.340 0.000 0.000 0.249 440 L CA 0.000 54.804 54.840 -0.059 0.000 0.813 440 L CB 0.000 42.031 42.059 -0.047 0.000 0.961 440 L HN 0.000 nan 8.230 nan 0.000 0.502