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 2w0j_1_A DATA FIRST_RESID 210 DATA SEQUENCE SVYPKALRDE YIMSKTLGSX XXGEVKLAFE RKTCKKVAIK IISKXXXXXX DATA SEQUENCE XXXXXXXXXN VETEIEILKK LNHPCIIKIK NFFDAEDYYI VLELMEGGEL DATA SEQUENCE FDKVVGNKRL KEATCKLYFY QMLLAVQYLH ENGIIHRDLK PENVLLSSQE DATA SEQUENCE EDCLIKITDF GHSKILXXTS LMRTLCGTPT YLAPEVLVSV GTAGYNRAVD DATA SEQUENCE CWSLGVILFI CLSGYPPFSE HRTQVSLKDQ ITSGKYNFIP EVWAEVSEKA DATA SEQUENCE LDLVKKLLVV DPKARFTTEE ALRHPWLQDE DMKRKFQDLL SEENEXTALP DATA SEQUENCE Q 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 S HA 0.000 nan 4.470 nan 0.000 0.327 210 S C 0.000 174.521 174.600 -0.132 0.000 1.055 210 S CA 0.000 58.152 58.200 -0.080 0.000 1.107 210 S CB 0.000 63.165 63.200 -0.059 0.000 0.593 211 V N -1.422 118.414 119.914 -0.130 0.000 3.046 211 V HA 0.773 4.892 4.120 -0.002 0.000 0.316 211 V C -0.825 175.151 176.094 -0.196 0.000 1.104 211 V CA -1.244 60.949 62.300 -0.178 0.000 1.006 211 V CB 0.660 32.434 31.823 -0.082 0.000 1.058 211 V HN 0.942 nan 8.190 nan 0.000 0.440 212 Y N 1.962 122.229 120.300 -0.055 0.000 2.480 212 Y HA 0.382 4.930 4.550 -0.003 0.000 0.338 212 Y C -1.729 174.042 175.900 -0.216 0.000 1.220 212 Y CA -1.226 56.775 58.100 -0.164 0.000 1.430 212 Y CB 0.257 38.594 38.460 -0.206 0.000 1.311 212 Y HN 0.498 nan 8.280 nan 0.000 0.575 213 P HA 0.004 nan 4.420 nan 0.000 0.272 213 P C 0.137 177.317 177.300 -0.200 0.000 1.223 213 P CA -0.326 62.664 63.100 -0.183 0.000 0.784 213 P CB 0.976 32.525 31.700 -0.252 0.000 0.923 214 K N 1.704 122.027 120.400 -0.128 0.000 2.148 214 K HA -0.102 4.216 4.320 -0.002 0.000 0.204 214 K C 1.772 178.289 176.600 -0.137 0.000 1.050 214 K CA 1.311 57.537 56.287 -0.103 0.000 0.942 214 K CB -0.433 32.033 32.500 -0.055 0.000 0.724 214 K HN 0.462 nan 8.250 nan 0.000 0.446 215 A N 1.214 123.939 122.820 -0.159 0.000 1.969 215 A HA -0.133 4.186 4.320 -0.002 0.000 0.218 215 A C 1.973 179.295 177.584 -0.436 0.000 1.169 215 A CA 1.035 52.992 52.037 -0.134 0.000 0.635 215 A CB -0.418 18.629 19.000 0.077 0.000 0.810 215 A HN 0.357 nan 8.150 nan 0.000 0.445 216 L N -0.188 120.516 121.223 -0.866 0.000 2.005 216 L HA -0.064 4.275 4.340 -0.002 0.000 0.207 216 L C 2.415 179.077 176.870 -0.347 0.000 1.072 216 L CA 1.875 56.091 54.840 -1.038 0.000 0.744 216 L CB -0.634 40.761 42.059 -1.107 0.000 0.895 216 L HN 0.327 nan 8.230 nan 0.000 0.433 217 R N -0.351 119.989 120.500 -0.267 0.000 2.117 217 R HA -0.248 4.090 4.340 -0.002 0.000 0.243 217 R C 2.009 178.256 176.300 -0.088 0.000 1.143 217 R CA 1.782 57.807 56.100 -0.125 0.000 0.968 217 R CB -0.692 29.562 30.300 -0.077 0.000 0.863 217 R HN 0.509 nan 8.270 nan 0.000 0.444 218 D N 0.104 120.444 120.400 -0.099 0.000 2.149 218 D HA -0.170 4.469 4.640 -0.002 0.000 0.198 218 D C 1.400 177.644 176.300 -0.093 0.000 0.990 218 D CA 1.284 55.242 54.000 -0.070 0.000 0.839 218 D CB 0.229 41.003 40.800 -0.043 0.000 0.948 218 D HN 0.286 nan 8.370 nan 0.000 0.460 219 E N -2.253 117.866 120.200 -0.134 0.000 2.447 219 E HA 0.079 4.428 4.350 -0.002 0.000 0.204 219 E C -0.498 175.721 176.600 -0.635 0.000 0.977 219 E CA -0.029 56.162 56.400 -0.349 0.000 0.950 219 E CB 0.838 30.304 29.700 -0.391 0.000 0.975 219 E HN 0.292 nan 8.360 nan 0.000 0.496 220 Y N -0.185 120.087 120.300 -0.048 0.000 2.492 220 Y HA 0.419 4.968 4.550 -0.002 0.000 0.346 220 Y C -0.321 175.547 175.900 -0.053 0.000 0.997 220 Y CA -0.844 57.233 58.100 -0.038 0.000 1.025 220 Y CB 1.449 39.861 38.460 -0.080 0.000 1.263 220 Y HN -0.181 nan 8.280 nan 0.000 0.454 221 I N 4.829 125.499 120.570 0.166 0.000 2.315 221 I HA 0.274 4.442 4.170 -0.002 0.000 0.291 221 I C -0.487 175.717 176.117 0.146 0.000 1.006 221 I CA -0.460 60.919 61.300 0.133 0.000 1.265 221 I CB 0.631 38.724 38.000 0.155 0.000 1.387 221 I HN 0.427 nan 8.210 nan 0.000 0.475 222 M N 4.649 124.258 119.600 0.014 0.000 2.342 222 M HA 0.452 4.931 4.480 -0.002 0.000 0.332 222 M C 0.089 176.430 176.300 0.068 0.000 1.166 222 M CA 0.091 55.344 55.300 -0.079 0.000 1.086 222 M CB 1.340 33.685 32.600 -0.425 0.000 1.541 222 M HN 0.598 nan 8.290 nan 0.000 0.462 223 S N 0.055 115.792 115.700 0.061 0.000 3.341 223 S HA 0.493 4.962 4.470 -0.002 0.000 0.326 223 S C -1.246 173.407 174.600 0.088 0.000 1.178 223 S CA -0.745 57.524 58.200 0.115 0.000 1.002 223 S CB 1.064 64.371 63.200 0.177 0.000 1.385 223 S HN 0.679 nan 8.310 nan 0.000 0.710 224 K N 0.770 121.218 120.400 0.080 0.000 2.336 224 K HA 0.329 4.648 4.320 -0.002 0.000 0.262 224 K C -0.554 176.076 176.600 0.050 0.000 0.992 224 K CA -0.066 56.261 56.287 0.067 0.000 0.927 224 K CB -0.267 32.271 32.500 0.063 0.000 0.956 224 K HN 0.319 nan 8.250 nan 0.000 0.495 225 T N 2.469 117.055 114.554 0.053 0.000 2.851 225 T HA 0.151 4.499 4.350 -0.002 0.000 0.298 225 T C 1.068 175.787 174.700 0.032 0.000 0.977 225 T CA -0.500 61.627 62.100 0.045 0.000 1.126 225 T CB 0.463 69.359 68.868 0.048 0.000 0.916 225 T HN 0.525 nan 8.240 nan 0.000 0.529 226 L N 1.917 123.153 121.223 0.023 0.000 2.286 226 L HA 0.404 4.743 4.340 -0.002 0.000 0.203 226 L C 1.487 178.371 176.870 0.023 0.000 1.068 226 L CA 0.191 55.042 54.840 0.018 0.000 0.811 226 L CB -0.120 41.942 42.059 0.006 0.000 0.989 226 L HN 0.763 nan 8.230 nan 0.000 0.467 227 G N -1.250 107.562 108.800 0.021 0.000 2.815 227 G HA2 0.552 4.511 3.960 -0.002 0.000 0.305 227 G HA3 0.552 4.511 3.960 -0.002 0.000 0.305 227 G C -1.419 173.489 174.900 0.013 0.000 1.277 227 G CA 0.422 45.532 45.100 0.017 0.000 0.795 227 G HN 0.080 nan 8.290 nan 0.000 0.528 233 E N 0.948 121.153 120.200 0.009 0.000 2.388 233 E HA 0.534 4.882 4.350 -0.002 0.000 0.282 233 E C -1.729 174.885 176.600 0.024 0.000 1.026 233 E CA -0.734 55.676 56.400 0.017 0.000 0.820 233 E CB 2.592 32.308 29.700 0.026 0.000 1.226 233 E HN 0.450 nan 8.360 nan 0.000 0.432 234 V N 3.871 123.800 119.914 0.025 0.000 2.487 234 V HA 0.510 4.629 4.120 -0.002 0.000 0.298 234 V C -0.323 175.787 176.094 0.026 0.000 1.028 234 V CA -0.802 61.513 62.300 0.024 0.000 0.860 234 V CB 1.647 33.480 31.823 0.016 0.000 0.991 234 V HN 0.515 nan 8.190 nan 0.000 0.427 235 K N 3.630 124.044 120.400 0.023 0.000 2.267 235 K HA 0.562 4.881 4.320 -0.002 0.000 0.246 235 K C -0.982 175.595 176.600 -0.039 0.000 0.954 235 K CA -0.831 55.465 56.287 0.015 0.000 0.824 235 K CB 2.951 35.479 32.500 0.047 0.000 1.167 235 K HN 0.464 nan 8.250 nan 0.000 0.431 236 L N 1.897 123.086 121.223 -0.056 0.000 2.349 236 L HA 0.440 4.778 4.340 -0.002 0.000 0.275 236 L C -0.527 176.230 176.870 -0.187 0.000 1.115 236 L CA 0.130 54.883 54.840 -0.144 0.000 0.820 236 L CB 1.045 43.020 42.059 -0.139 0.000 1.135 236 L HN 0.823 nan 8.230 nan 0.000 0.445 237 A N 4.379 127.022 122.820 -0.295 0.000 2.566 237 A HA 0.768 5.086 4.320 -0.002 0.000 0.292 237 A C -1.706 175.632 177.584 -0.410 0.000 1.112 237 A CA -0.516 51.385 52.037 -0.227 0.000 0.707 237 A CB 1.399 20.331 19.000 -0.113 0.000 1.302 237 A HN 0.550 nan 8.150 nan 0.000 0.409 238 F N 0.612 120.625 119.950 0.104 0.000 2.467 238 F HA 0.444 4.969 4.527 -0.002 0.000 0.336 238 F C 0.526 176.422 175.800 0.161 0.000 1.123 238 F CA -0.302 57.763 58.000 0.108 0.000 0.964 238 F CB 1.972 41.002 39.000 0.050 0.000 1.136 238 F HN 0.701 nan 8.300 nan 0.000 0.447 239 E N 3.651 124.031 120.200 0.300 0.000 2.324 239 E HA 0.130 4.478 4.350 -0.002 0.000 0.271 239 E C 0.811 177.418 176.600 0.011 0.000 1.028 239 E CA -0.151 56.301 56.400 0.087 0.000 0.890 239 E CB 0.727 30.491 29.700 0.105 0.000 1.004 239 E HN 0.669 nan 8.360 nan 0.000 0.431 240 R N 3.558 123.989 120.500 -0.116 0.000 2.066 240 R HA -0.150 4.189 4.340 -0.002 0.000 0.232 240 R C 2.204 178.473 176.300 -0.052 0.000 1.131 240 R CA 1.506 57.568 56.100 -0.063 0.000 0.955 240 R CB -0.159 30.084 30.300 -0.096 0.000 0.851 240 R HN 0.501 nan 8.270 nan 0.000 0.432 241 K N 0.434 120.786 120.400 -0.080 0.000 2.089 241 K HA -0.178 4.140 4.320 -0.002 0.000 0.210 241 K C 1.585 178.176 176.600 -0.016 0.000 1.048 241 K CA 2.109 58.367 56.287 -0.048 0.000 0.926 241 K CB 0.044 32.511 32.500 -0.054 0.000 0.714 241 K HN 0.359 nan 8.250 nan 0.000 0.448 242 T N -4.139 110.417 114.554 0.003 0.000 2.985 242 T HA 0.091 4.439 4.350 -0.002 0.000 0.254 242 T C 0.941 175.670 174.700 0.048 0.000 1.021 242 T CA 0.246 62.362 62.100 0.026 0.000 0.957 242 T CB -0.344 68.547 68.868 0.038 0.000 1.047 242 T HN 0.330 nan 8.240 nan 0.000 0.511 243 C N 2.125 121.464 119.300 0.065 0.000 4.331 243 C HA -0.116 4.342 4.460 -0.002 0.000 0.293 243 C C 0.386 175.492 174.990 0.193 0.000 1.436 243 C CA 0.329 59.408 59.018 0.102 0.000 1.993 243 C CB -2.461 25.299 27.740 0.033 0.000 1.266 243 C HN 0.607 nan 8.230 nan 0.000 0.795 244 K N 0.056 120.573 120.400 0.196 0.000 2.208 244 K HA 0.482 4.801 4.320 -0.002 0.000 0.247 244 K C 0.032 176.733 176.600 0.170 0.000 0.953 244 K CA -0.634 55.764 56.287 0.185 0.000 0.837 244 K CB 1.352 33.914 32.500 0.104 0.000 1.131 244 K HN 0.308 nan 8.250 nan 0.000 0.431 245 K N 1.547 121.982 120.400 0.059 0.000 2.298 245 K HA 0.194 4.513 4.320 -0.002 0.000 0.280 245 K C 0.040 176.577 176.600 -0.105 0.000 1.032 245 K CA -0.322 55.851 56.287 -0.188 0.000 0.958 245 K CB 0.872 33.255 32.500 -0.196 0.000 0.978 245 K HN 0.403 nan 8.250 nan 0.000 0.472 246 V N -1.499 118.326 119.914 -0.148 0.000 3.158 246 V HA 0.877 4.995 4.120 -0.002 0.000 0.311 246 V C -1.104 174.921 176.094 -0.115 0.000 1.181 246 V CA -1.202 61.054 62.300 -0.073 0.000 1.054 246 V CB 1.809 33.630 31.823 -0.003 0.000 1.085 246 V HN 0.756 nan 8.190 nan 0.000 0.446 247 A N 1.580 124.354 122.820 -0.077 0.000 2.342 247 A HA 0.908 5.226 4.320 -0.002 0.000 0.323 247 A C -0.692 176.856 177.584 -0.061 0.000 1.125 247 A CA -0.726 51.271 52.037 -0.067 0.000 0.785 247 A CB 0.977 19.957 19.000 -0.033 0.000 1.221 247 A HN 0.897 nan 8.150 nan 0.000 0.463 248 I N 2.120 122.660 120.570 -0.050 0.000 2.382 248 I HA 0.267 4.436 4.170 -0.002 0.000 0.285 248 I C -0.259 175.883 176.117 0.041 0.000 1.007 248 I CA -0.803 60.491 61.300 -0.011 0.000 1.142 248 I CB 1.763 39.740 38.000 -0.039 0.000 1.289 248 I HN 0.613 nan 8.210 nan 0.000 0.453 249 K N 7.801 128.234 120.400 0.056 0.000 2.276 249 K HA 0.498 4.817 4.320 -0.002 0.000 0.285 249 K C -0.936 175.679 176.600 0.025 0.000 1.062 249 K CA 0.016 56.331 56.287 0.047 0.000 0.918 249 K CB 0.466 32.999 32.500 0.055 0.000 1.055 249 K HN 0.510 nan 8.250 nan 0.000 0.477 250 I N 6.307 126.860 120.570 -0.029 0.000 2.330 250 I HA 0.335 4.503 4.170 -0.002 0.000 0.289 250 I C -0.306 175.764 176.117 -0.079 0.000 1.001 250 I CA -0.635 60.562 61.300 -0.173 0.000 1.193 250 I CB 1.128 39.013 38.000 -0.193 0.000 1.345 250 I HN 0.462 nan 8.210 nan 0.000 0.461 251 I N 5.328 125.874 120.570 -0.040 0.000 2.359 251 I HA 0.185 4.353 4.170 -0.002 0.000 0.284 251 I C 0.308 176.459 176.117 0.056 0.000 1.018 251 I CA -0.081 61.252 61.300 0.055 0.000 1.173 251 I CB 1.213 39.296 38.000 0.138 0.000 1.326 251 I HN 0.531 nan 8.210 nan 0.000 0.462 252 S N 5.911 121.618 115.700 0.013 0.000 2.546 252 S HA 0.112 4.580 4.470 -0.002 0.000 0.290 252 S C 0.434 175.053 174.600 0.033 0.000 1.290 252 S CA -0.142 58.056 58.200 -0.005 0.000 1.069 252 S CB 0.395 63.592 63.200 -0.006 0.000 0.846 252 S HN 0.447 nan 8.310 nan 0.000 0.495 270 V N 3.026 122.790 119.914 -0.249 0.000 2.599 270 V HA 0.020 4.138 4.120 -0.002 0.000 0.245 270 V C 1.984 177.823 176.094 -0.425 0.000 1.046 270 V CA 1.335 63.397 62.300 -0.397 0.000 1.065 270 V CB -0.249 31.115 31.823 -0.765 0.000 0.703 270 V HN 0.670 nan 8.190 nan 0.000 0.464 271 E N 0.703 120.707 120.200 -0.327 0.000 2.208 271 E HA -0.150 4.198 4.350 -0.002 0.000 0.193 271 E C 2.321 178.785 176.600 -0.227 0.000 0.988 271 E CA 1.606 57.834 56.400 -0.287 0.000 0.828 271 E CB -0.093 29.543 29.700 -0.106 0.000 0.763 271 E HN 0.810 nan 8.360 nan 0.000 0.478 272 T N -1.618 112.836 114.554 -0.168 0.000 2.942 272 T HA -0.098 4.250 4.350 -0.002 0.000 0.265 272 T C 1.847 176.461 174.700 -0.143 0.000 1.062 272 T CA 1.015 63.037 62.100 -0.130 0.000 1.139 272 T CB -0.076 68.740 68.868 -0.086 0.000 0.883 272 T HN 0.165 nan 8.240 nan 0.000 0.468 273 E N 0.757 120.863 120.200 -0.158 0.000 2.058 273 E HA -0.166 4.182 4.350 -0.002 0.000 0.194 273 E C 2.015 178.485 176.600 -0.217 0.000 0.997 273 E CA 1.371 57.688 56.400 -0.139 0.000 0.801 273 E CB -0.207 29.423 29.700 -0.116 0.000 0.746 273 E HN 0.403 nan 8.360 nan 0.000 0.450 274 I N 1.679 122.053 120.570 -0.326 0.000 2.163 274 I HA -0.226 3.943 4.170 -0.002 0.000 0.243 274 I C 2.313 178.268 176.117 -0.269 0.000 1.085 274 I CA 1.361 62.427 61.300 -0.390 0.000 1.347 274 I CB -1.349 36.241 38.000 -0.684 0.000 1.044 274 I HN 0.204 nan 8.210 nan 0.000 0.408 275 E N 0.491 120.557 120.200 -0.223 0.000 2.106 275 E HA -0.090 4.259 4.350 -0.002 0.000 0.192 275 E C 2.403 178.920 176.600 -0.138 0.000 0.984 275 E CA 0.769 57.076 56.400 -0.155 0.000 0.806 275 E CB -0.227 29.401 29.700 -0.119 0.000 0.750 275 E HN 0.480 nan 8.360 nan 0.000 0.458 276 I N 0.721 121.201 120.570 -0.149 0.000 2.142 276 I HA -0.280 3.889 4.170 -0.002 0.000 0.240 276 I C 2.425 178.406 176.117 -0.226 0.000 1.078 276 I CA 0.975 62.181 61.300 -0.158 0.000 1.343 276 I CB -0.237 37.680 38.000 -0.139 0.000 1.046 276 I HN 0.044 nan 8.210 nan 0.000 0.405 277 L N 0.269 121.319 121.223 -0.288 0.000 2.083 277 L HA -0.219 4.120 4.340 -0.002 0.000 0.209 277 L C 2.510 179.269 176.870 -0.186 0.000 1.083 277 L CA 1.387 56.039 54.840 -0.313 0.000 0.752 277 L CB -0.477 41.403 42.059 -0.297 0.000 0.899 277 L HN 0.187 nan 8.230 nan 0.000 0.433 278 K N 0.393 120.702 120.400 -0.151 0.000 2.097 278 K HA -0.211 4.108 4.320 -0.002 0.000 0.206 278 K C 2.024 178.582 176.600 -0.069 0.000 1.049 278 K CA 1.517 57.744 56.287 -0.100 0.000 0.933 278 K CB -0.066 32.378 32.500 -0.094 0.000 0.717 278 K HN 0.359 nan 8.250 nan 0.000 0.442 279 K N 0.769 121.126 120.400 -0.071 0.000 2.400 279 K HA 0.035 4.354 4.320 -0.002 0.000 0.194 279 K C 0.254 176.859 176.600 0.010 0.000 1.033 279 K CA 0.227 56.494 56.287 -0.034 0.000 1.021 279 K CB 0.164 32.639 32.500 -0.042 0.000 0.808 279 K HN 0.021 nan 8.250 nan 0.000 0.505 280 L N 2.220 123.444 121.223 0.002 0.000 2.312 280 L HA 0.259 4.598 4.340 -0.002 0.000 0.281 280 L C -0.551 176.368 176.870 0.081 0.000 1.070 280 L CA -0.840 54.075 54.840 0.124 0.000 0.805 280 L CB 0.980 43.093 42.059 0.090 0.000 1.174 280 L HN 0.107 nan 8.230 nan 0.000 0.434 281 N N 2.255 121.032 118.700 0.127 0.000 2.648 281 N HA 0.258 4.997 4.740 -0.002 0.000 0.261 281 N C -1.384 174.004 175.510 -0.203 0.000 1.138 281 N CA -0.317 52.723 53.050 -0.017 0.000 0.804 281 N CB 0.496 38.998 38.487 0.025 0.000 1.237 281 N HN 0.573 nan 8.380 nan 0.000 0.532 282 H N 2.760 121.593 119.070 -0.395 0.000 2.974 282 H HA 0.371 4.926 4.556 -0.003 0.000 0.366 282 H C -2.264 172.922 175.328 -0.236 0.000 1.155 282 H CA -1.524 54.221 56.048 -0.505 0.000 1.186 282 H CB 2.783 31.963 29.762 -0.971 0.000 1.799 282 H HN 0.246 nan 8.280 nan 0.000 0.541 283 P HA -0.010 nan 4.420 nan 0.000 0.226 283 P C 0.560 177.853 177.300 -0.010 0.000 1.153 283 P CA 0.639 63.619 63.100 -0.200 0.000 0.777 283 P CB 0.103 31.665 31.700 -0.231 0.000 0.794 284 C N 0.011 119.416 119.300 0.176 0.000 2.668 284 C HA 0.445 4.904 4.460 -0.002 0.000 0.301 284 C C 0.889 175.969 174.990 0.150 0.000 1.351 284 C CA -0.527 58.601 59.018 0.183 0.000 1.757 284 C CB -1.464 26.378 27.740 0.170 0.000 2.179 284 C HN 0.099 nan 8.230 nan 0.000 0.586 285 I N 0.741 121.392 120.570 0.135 0.000 2.545 285 I HA 0.350 4.518 4.170 -0.002 0.000 0.292 285 I C -0.317 175.843 176.117 0.070 0.000 1.040 285 I CA -0.778 60.596 61.300 0.123 0.000 1.068 285 I CB 1.616 39.681 38.000 0.108 0.000 1.251 285 I HN -0.077 nan 8.210 nan 0.000 0.424 286 I N 6.531 127.160 120.570 0.098 0.000 2.648 286 I HA 0.022 4.190 4.170 -0.002 0.000 0.284 286 I C 0.109 176.225 176.117 -0.002 0.000 1.153 286 I CA 0.536 61.869 61.300 0.055 0.000 1.426 286 I CB 0.064 38.119 38.000 0.093 0.000 1.381 286 I HN 0.440 nan 8.210 nan 0.000 0.571 287 K N 7.517 127.912 120.400 -0.009 0.000 2.130 287 K HA 0.500 4.818 4.320 -0.002 0.000 0.268 287 K C -0.703 175.885 176.600 -0.020 0.000 0.983 287 K CA -0.697 55.573 56.287 -0.028 0.000 0.893 287 K CB 1.374 33.862 32.500 -0.021 0.000 1.066 287 K HN 0.508 nan 8.250 nan 0.000 0.450 288 I N 3.094 123.643 120.570 -0.036 0.000 2.365 288 I HA 0.075 4.243 4.170 -0.002 0.000 0.291 288 I C 1.073 177.190 176.117 0.000 0.000 1.004 288 I CA -0.060 61.227 61.300 -0.021 0.000 1.311 288 I CB 1.188 39.156 38.000 -0.054 0.000 1.401 288 I HN 0.592 nan 8.210 nan 0.000 0.491 289 K N 3.111 123.527 120.400 0.027 0.000 2.313 289 K HA 0.180 4.498 4.320 -0.002 0.000 0.197 289 K C 0.358 176.999 176.600 0.068 0.000 1.061 289 K CA 0.316 56.635 56.287 0.054 0.000 0.980 289 K CB 0.349 32.899 32.500 0.084 0.000 0.888 289 K HN 0.507 nan 8.250 nan 0.000 0.502 290 N N -0.838 117.895 118.700 0.056 0.000 3.127 290 N HA 0.257 4.996 4.740 -0.002 0.000 0.239 290 N C -2.094 173.429 175.510 0.021 0.000 1.407 290 N CA -0.589 52.464 53.050 0.006 0.000 0.891 290 N CB 1.543 40.079 38.487 0.081 0.000 1.447 290 N HN -0.067 nan 8.380 nan 0.000 0.507 291 F N 1.470 121.182 119.950 -0.395 0.000 2.588 291 F HA 0.650 5.175 4.527 -0.002 0.000 0.314 291 F C -1.777 173.704 175.800 -0.532 0.000 1.134 291 F CA -0.627 57.213 58.000 -0.268 0.000 0.961 291 F CB 1.017 39.941 39.000 -0.126 0.000 1.239 291 F HN 0.336 nan 8.300 nan 0.000 0.448 292 F N 4.194 123.839 119.950 -0.508 0.000 2.539 292 F HA 0.271 4.796 4.527 -0.003 0.000 0.328 292 F C -0.735 174.725 175.800 -0.567 0.000 1.148 292 F CA -0.904 56.849 58.000 -0.412 0.000 0.940 292 F CB 1.486 40.401 39.000 -0.142 0.000 1.194 292 F HN 0.332 nan 8.300 nan 0.000 0.438 293 D N 3.104 123.250 120.400 -0.422 0.000 2.467 293 D HA 0.653 5.291 4.640 -0.002 0.000 0.220 293 D C -0.403 175.847 176.300 -0.083 0.000 1.103 293 D CA -0.000 53.880 54.000 -0.200 0.000 0.886 293 D CB 0.955 41.767 40.800 0.020 0.000 1.025 293 D HN 0.582 nan 8.370 nan 0.000 0.514 294 A N 3.580 126.362 122.820 -0.064 0.000 3.191 294 A HA 0.409 4.728 4.320 -0.002 0.000 0.191 294 A C 1.224 178.769 177.584 -0.065 0.000 1.221 294 A CA -0.131 51.901 52.037 -0.009 0.000 1.399 294 A CB -0.194 18.854 19.000 0.081 0.000 1.688 294 A HN 0.409 nan 8.150 nan 0.000 0.593 295 E N 0.093 120.291 120.200 -0.003 0.000 2.072 295 E HA -0.004 4.344 4.350 -0.002 0.000 0.190 295 E C -0.346 176.198 176.600 -0.093 0.000 0.982 295 E CA 1.379 57.757 56.400 -0.036 0.000 0.803 295 E CB 0.002 29.705 29.700 0.006 0.000 0.755 295 E HN 0.567 nan 8.360 nan 0.000 0.453 296 D N -1.983 118.385 120.400 -0.053 0.000 2.592 296 D HA 0.214 4.852 4.640 -0.002 0.000 0.259 296 D C -0.899 175.259 176.300 -0.238 0.000 1.144 296 D CA -0.490 53.403 54.000 -0.180 0.000 1.080 296 D CB 0.384 41.063 40.800 -0.202 0.000 1.225 296 D HN 0.018 nan 8.370 nan 0.000 0.619 297 Y N -0.358 119.884 120.300 -0.097 0.000 2.334 297 Y HA 0.378 4.927 4.550 -0.002 0.000 0.328 297 Y C -0.471 175.293 175.900 -0.226 0.000 1.130 297 Y CA -0.426 57.654 58.100 -0.032 0.000 1.163 297 Y CB 0.939 39.485 38.460 0.144 0.000 1.207 297 Y HN 0.145 nan 8.280 nan 0.000 0.471 298 Y N 3.361 123.794 120.300 0.221 0.000 2.332 298 Y HA 0.471 5.019 4.550 -0.002 0.000 0.326 298 Y C -0.577 175.488 175.900 0.274 0.000 0.978 298 Y CA -0.867 57.359 58.100 0.210 0.000 1.205 298 Y CB 0.988 39.566 38.460 0.197 0.000 1.131 298 Y HN 0.361 nan 8.280 nan 0.000 0.462 299 I N 4.604 125.377 120.570 0.339 0.000 2.330 299 I HA 0.343 4.512 4.170 -0.002 0.000 0.289 299 I C -0.688 175.523 176.117 0.155 0.000 1.001 299 I CA -0.979 60.496 61.300 0.292 0.000 1.193 299 I CB 1.143 39.260 38.000 0.195 0.000 1.345 299 I HN 0.227 nan 8.210 nan 0.000 0.461 300 V N 7.888 127.868 119.914 0.110 0.000 2.432 300 V HA 0.418 4.536 4.120 -0.002 0.000 0.275 300 V C 0.105 176.208 176.094 0.014 0.000 1.043 300 V CA -0.222 62.074 62.300 -0.008 0.000 0.925 300 V CB 1.089 32.844 31.823 -0.114 0.000 0.985 300 V HN 0.481 nan 8.190 nan 0.000 0.466 301 L N 3.807 125.030 121.223 0.000 0.000 2.327 301 L HA 0.553 4.891 4.340 -0.002 0.000 0.258 301 L C 0.260 177.132 176.870 0.005 0.000 1.024 301 L CA -0.891 53.956 54.840 0.011 0.000 0.825 301 L CB 1.730 43.801 42.059 0.019 0.000 1.386 301 L HN 0.720 nan 8.230 nan 0.000 0.417 302 E N 1.182 121.389 120.200 0.011 0.000 2.442 302 E HA 0.122 4.470 4.350 -0.002 0.000 0.262 302 E C -0.775 175.824 176.600 -0.002 0.000 1.004 302 E CA -0.501 55.904 56.400 0.007 0.000 0.928 302 E CB 1.030 30.735 29.700 0.009 0.000 0.937 302 E HN 0.351 nan 8.360 nan 0.000 0.446 303 L N 3.637 124.853 121.223 -0.012 0.000 2.319 303 L HA 0.172 4.510 4.340 -0.002 0.000 0.280 303 L C -0.490 176.375 176.870 -0.009 0.000 1.099 303 L CA -0.018 54.809 54.840 -0.021 0.000 0.828 303 L CB 0.869 42.900 42.059 -0.046 0.000 1.150 303 L HN 0.589 nan 8.230 nan 0.000 0.442 304 M N 4.828 124.425 119.600 -0.005 0.000 2.047 304 M HA 0.256 4.734 4.480 -0.002 0.000 0.342 304 M C 0.806 177.107 176.300 0.001 0.000 1.058 304 M CA -0.181 55.119 55.300 0.000 0.000 0.991 304 M CB 1.207 33.808 32.600 0.002 0.000 1.474 304 M HN 0.602 nan 8.290 nan 0.000 0.419 305 E N 1.788 121.991 120.200 0.004 0.000 2.268 305 E HA -0.048 4.301 4.350 -0.002 0.000 0.195 305 E C 1.640 178.249 176.600 0.015 0.000 0.995 305 E CA 0.964 57.370 56.400 0.009 0.000 0.836 305 E CB 0.207 29.916 29.700 0.014 0.000 0.763 305 E HN 0.939 nan 8.360 nan 0.000 0.491 306 G N 0.777 109.585 108.800 0.012 0.000 2.650 306 G HA2 0.169 4.128 3.960 -0.002 0.000 0.214 306 G HA3 0.169 4.128 3.960 -0.002 0.000 0.214 306 G C 0.909 175.819 174.900 0.017 0.000 1.136 306 G CA 0.479 45.588 45.100 0.016 0.000 0.789 306 G HN 0.479 nan 8.290 nan 0.000 0.536 307 G N -0.026 108.783 108.800 0.015 0.000 2.593 307 G HA2 -0.221 3.737 3.960 -0.002 0.000 0.237 307 G HA3 -0.221 3.737 3.960 -0.002 0.000 0.237 307 G C -0.330 174.584 174.900 0.024 0.000 1.312 307 G CA -0.223 44.893 45.100 0.025 0.000 0.896 307 G HN 0.479 nan 8.290 nan 0.000 0.574 308 E N -0.203 120.028 120.200 0.051 0.000 2.301 308 E HA 0.390 4.739 4.350 -0.002 0.000 0.275 308 E C 1.360 178.009 176.600 0.082 0.000 1.030 308 E CA -0.534 55.908 56.400 0.070 0.000 0.852 308 E CB 1.645 31.416 29.700 0.119 0.000 1.060 308 E HN 0.503 nan 8.360 nan 0.000 0.401 309 L N 3.905 125.161 121.223 0.056 0.000 2.127 309 L HA -0.172 4.167 4.340 -0.002 0.000 0.211 309 L C 1.736 178.673 176.870 0.110 0.000 1.089 309 L CA 1.550 56.422 54.840 0.054 0.000 0.757 309 L CB -0.523 41.555 42.059 0.031 0.000 0.899 309 L HN 0.699 nan 8.230 nan 0.000 0.434 310 F N 0.690 120.646 119.950 0.010 0.000 2.115 310 F HA -0.326 4.200 4.527 -0.002 0.000 0.300 310 F C 2.121 177.933 175.800 0.020 0.000 1.092 310 F CA 2.294 60.304 58.000 0.017 0.000 1.245 310 F CB -0.362 38.646 39.000 0.013 0.000 0.995 310 F HN 0.264 nan 8.300 nan 0.000 0.481 311 D N -0.008 120.468 120.400 0.127 0.000 2.264 311 D HA -0.116 4.523 4.640 -0.002 0.000 0.208 311 D C 1.891 178.163 176.300 -0.047 0.000 0.966 311 D CA 0.742 54.761 54.000 0.031 0.000 0.864 311 D CB -0.205 40.659 40.800 0.107 0.000 0.933 311 D HN 0.319 nan 8.370 nan 0.000 0.499 312 K N 0.682 121.069 120.400 -0.021 0.000 2.418 312 K HA 0.013 4.332 4.320 -0.002 0.000 0.195 312 K C 1.788 178.352 176.600 -0.060 0.000 1.035 312 K CA 0.269 56.551 56.287 -0.008 0.000 1.003 312 K CB 0.460 33.002 32.500 0.070 0.000 0.793 312 K HN 0.248 nan 8.250 nan 0.000 0.494 313 V N -2.428 117.399 119.914 -0.145 0.000 3.451 313 V HA 0.159 4.277 4.120 -0.002 0.000 0.288 313 V C 0.763 176.699 176.094 -0.264 0.000 1.502 313 V CA -0.594 61.604 62.300 -0.170 0.000 1.026 313 V CB -0.256 31.492 31.823 -0.125 0.000 0.840 313 V HN -0.104 nan 8.190 nan 0.000 0.437 314 V N -0.574 119.096 119.914 -0.407 0.000 3.237 314 V HA 0.738 4.856 4.120 -0.002 0.000 0.305 314 V C 1.507 177.488 176.094 -0.189 0.000 1.096 314 V CA 0.491 62.557 62.300 -0.390 0.000 1.130 314 V CB -0.153 31.403 31.823 -0.444 0.000 1.048 314 V HN 1.621 nan 8.190 nan 0.000 0.484 315 G N 2.087 110.807 108.800 -0.133 0.000 2.323 315 G HA2 -0.315 3.643 3.960 -0.002 0.000 0.292 315 G HA3 -0.315 3.643 3.960 -0.002 0.000 0.292 315 G C 0.403 175.255 174.900 -0.080 0.000 1.040 315 G CA 0.481 45.531 45.100 -0.083 0.000 0.942 315 G HN 1.462 nan 8.290 nan 0.000 0.506 316 N N -1.686 116.964 118.700 -0.083 0.000 2.681 316 N HA -0.174 4.564 4.740 -0.002 0.000 0.250 316 N C 0.701 176.163 175.510 -0.079 0.000 1.133 316 N CA 1.994 55.002 53.050 -0.070 0.000 0.732 316 N CB -0.399 38.049 38.487 -0.065 0.000 1.107 316 N HN 0.800 nan 8.380 nan 0.000 0.559 317 K N 0.879 121.226 120.400 -0.088 0.000 2.258 317 K HA 0.281 4.600 4.320 -0.002 0.000 0.264 317 K C 0.913 177.458 176.600 -0.093 0.000 1.007 317 K CA 0.165 56.403 56.287 -0.083 0.000 0.941 317 K CB 0.723 33.177 32.500 -0.077 0.000 0.966 317 K HN 0.356 nan 8.250 nan 0.000 0.480 318 R N 0.748 121.194 120.500 -0.090 0.000 2.734 318 R HA 0.457 4.796 4.340 -0.002 0.000 0.271 318 R C -1.257 174.992 176.300 -0.085 0.000 1.021 318 R CA -0.980 55.059 56.100 -0.102 0.000 0.893 318 R CB 0.567 30.775 30.300 -0.153 0.000 1.244 318 R HN 0.280 nan 8.270 nan 0.000 0.464 319 L N 1.233 122.405 121.223 -0.085 0.000 2.375 319 L HA 0.485 4.823 4.340 -0.002 0.000 0.268 319 L C 0.093 176.909 176.870 -0.091 0.000 1.058 319 L CA -1.160 53.635 54.840 -0.076 0.000 0.803 319 L CB 1.129 43.146 42.059 -0.070 0.000 1.212 319 L HN 0.514 nan 8.230 nan 0.000 0.451 320 K N 1.081 121.430 120.400 -0.086 0.000 2.485 320 K HA -0.081 4.238 4.320 -0.002 0.000 0.277 320 K C 0.898 177.462 176.600 -0.060 0.000 0.990 320 K CA 0.129 56.373 56.287 -0.073 0.000 0.994 320 K CB 0.700 33.158 32.500 -0.069 0.000 0.906 320 K HN 0.592 nan 8.250 nan 0.000 0.488 321 E N 2.640 122.828 120.200 -0.020 0.000 2.147 321 E HA -0.299 4.049 4.350 -0.002 0.000 0.199 321 E C 1.673 178.320 176.600 0.078 0.000 1.005 321 E CA 1.652 58.095 56.400 0.072 0.000 0.810 321 E CB 0.046 29.819 29.700 0.122 0.000 0.736 321 E HN 0.725 nan 8.360 nan 0.000 0.460 322 A N -0.090 122.720 122.820 -0.016 0.000 1.933 322 A HA -0.146 4.172 4.320 -0.002 0.000 0.218 322 A C 2.343 179.837 177.584 -0.150 0.000 1.175 322 A CA 1.874 53.861 52.037 -0.084 0.000 0.628 322 A CB -0.688 18.265 19.000 -0.077 0.000 0.814 322 A HN 0.337 nan 8.150 nan 0.000 0.444 323 T N -0.996 113.445 114.554 -0.188 0.000 2.857 323 T HA -0.134 4.215 4.350 -0.002 0.000 0.266 323 T C 1.896 176.316 174.700 -0.467 0.000 1.048 323 T CA 1.331 63.192 62.100 -0.398 0.000 1.139 323 T CB -0.616 68.017 68.868 -0.390 0.000 0.874 323 T HN 0.566 nan 8.240 nan 0.000 0.455 324 C N 1.456 120.654 119.300 -0.170 0.000 2.398 324 C HA -0.079 4.379 4.460 -0.002 0.000 0.276 324 C C 2.753 177.852 174.990 0.183 0.000 1.222 324 C CA 0.743 59.795 59.018 0.058 0.000 1.746 324 C CB -0.740 27.106 27.740 0.177 0.000 2.039 324 C HN 0.564 nan 8.230 nan 0.000 0.470 325 K N 0.158 120.555 120.400 -0.004 0.000 2.057 325 K HA -0.151 4.167 4.320 -0.002 0.000 0.206 325 K C 1.982 178.521 176.600 -0.102 0.000 1.050 325 K CA 1.176 57.255 56.287 -0.345 0.000 0.935 325 K CB -0.325 31.678 32.500 -0.828 0.000 0.715 325 K HN 0.352 nan 8.250 nan 0.000 0.439 326 L N 0.620 121.790 121.223 -0.087 0.000 2.017 326 L HA -0.183 4.155 4.340 -0.002 0.000 0.208 326 L C 2.010 179.023 176.870 0.240 0.000 1.073 326 L CA 1.738 56.602 54.840 0.039 0.000 0.745 326 L CB -0.697 41.360 42.059 -0.002 0.000 0.894 326 L HN 0.195 nan 8.230 nan 0.000 0.432 327 Y N -1.349 119.014 120.300 0.106 0.000 2.163 327 Y HA -0.204 4.345 4.550 -0.002 0.000 0.288 327 Y C 2.512 178.491 175.900 0.131 0.000 1.136 327 Y CA 1.016 59.182 58.100 0.110 0.000 1.147 327 Y CB -1.336 37.197 38.460 0.122 0.000 0.987 327 Y HN 0.233 nan 8.280 nan 0.000 0.509 328 F N -0.459 119.630 119.950 0.232 0.000 2.134 328 F HA -0.246 4.280 4.527 -0.002 0.000 0.299 328 F C 2.521 178.396 175.800 0.125 0.000 1.097 328 F CA 1.043 59.154 58.000 0.184 0.000 1.264 328 F CB -0.964 38.210 39.000 0.291 0.000 1.001 328 F HN 0.072 nan 8.300 nan 0.000 0.479 329 Y N 1.317 121.609 120.300 -0.013 0.000 2.114 329 Y HA -0.335 4.213 4.550 -0.003 0.000 0.282 329 Y C 2.428 178.153 175.900 -0.292 0.000 1.165 329 Y CA 2.425 60.417 58.100 -0.180 0.000 1.148 329 Y CB -0.871 37.466 38.460 -0.204 0.000 0.972 329 Y HN 0.240 nan 8.280 nan 0.000 0.504 330 Q N -0.775 118.811 119.800 -0.356 0.000 2.119 330 Q HA -0.184 4.155 4.340 -0.002 0.000 0.201 330 Q C 2.383 178.194 176.000 -0.314 0.000 0.972 330 Q CA 1.770 57.306 55.803 -0.445 0.000 0.847 330 Q CB -0.184 28.440 28.738 -0.190 0.000 0.903 330 Q HN 0.557 nan 8.270 nan 0.000 0.433 331 M N 0.297 119.741 119.600 -0.261 0.000 2.080 331 M HA -0.217 4.261 4.480 -0.002 0.000 0.260 331 M C 2.162 178.226 176.300 -0.394 0.000 1.068 331 M CA 1.491 56.618 55.300 -0.288 0.000 1.109 331 M CB -0.375 32.065 32.600 -0.266 0.000 1.342 331 M HN 0.237 nan 8.290 nan 0.000 0.405 332 L N 0.028 120.931 121.223 -0.533 0.000 2.042 332 L HA -0.241 4.097 4.340 -0.002 0.000 0.210 332 L C 2.396 179.053 176.870 -0.355 0.000 1.076 332 L CA 1.241 55.809 54.840 -0.453 0.000 0.749 332 L CB -0.613 41.195 42.059 -0.418 0.000 0.893 332 L HN 0.351 nan 8.230 nan 0.000 0.432 333 L N -0.751 120.224 121.223 -0.414 0.000 2.046 333 L HA -0.200 4.138 4.340 -0.002 0.000 0.208 333 L C 2.871 179.512 176.870 -0.381 0.000 1.077 333 L CA 1.145 55.784 54.840 -0.336 0.000 0.747 333 L CB -0.753 41.095 42.059 -0.351 0.000 0.896 333 L HN 0.252 nan 8.230 nan 0.000 0.432 334 A N -0.197 122.399 122.820 -0.372 0.000 1.858 334 A HA -0.151 4.168 4.320 -0.002 0.000 0.216 334 A C 2.300 179.728 177.584 -0.260 0.000 1.190 334 A CA 1.889 53.695 52.037 -0.385 0.000 0.617 334 A CB -0.852 18.041 19.000 -0.179 0.000 0.827 334 A HN 0.189 nan 8.150 nan 0.000 0.443 335 V N 0.214 119.960 119.914 -0.280 0.000 2.427 335 V HA -0.296 3.823 4.120 -0.002 0.000 0.248 335 V C 2.705 178.517 176.094 -0.471 0.000 1.051 335 V CA 2.185 64.262 62.300 -0.370 0.000 1.048 335 V CB -0.898 30.692 31.823 -0.388 0.000 0.666 335 V HN 0.789 nan 8.190 nan 0.000 0.456 336 Q N -0.406 119.205 119.800 -0.314 0.000 2.077 336 Q HA -0.305 4.034 4.340 -0.002 0.000 0.206 336 Q C 2.265 178.197 176.000 -0.113 0.000 0.989 336 Q CA 2.551 58.241 55.803 -0.188 0.000 0.853 336 Q CB -0.391 28.277 28.738 -0.117 0.000 0.907 336 Q HN 0.749 nan 8.270 nan 0.000 0.418 337 Y N 0.788 120.935 120.300 -0.256 0.000 2.181 337 Y HA -0.229 4.319 4.550 -0.003 0.000 0.288 337 Y C 1.825 177.661 175.900 -0.108 0.000 1.146 337 Y CA 1.706 59.687 58.100 -0.199 0.000 1.164 337 Y CB -0.226 37.990 38.460 -0.408 0.000 0.982 337 Y HN 0.121 nan 8.280 nan 0.000 0.515 338 L N -0.629 120.563 121.223 -0.052 0.000 1.989 338 L HA -0.330 4.008 4.340 -0.002 0.000 0.211 338 L C 2.476 179.358 176.870 0.019 0.000 1.071 338 L CA 2.166 57.002 54.840 -0.006 0.000 0.749 338 L CB -0.961 41.164 42.059 0.110 0.000 0.890 338 L HN 0.392 nan 8.230 nan 0.000 0.431 339 H N -0.658 118.373 119.070 -0.065 0.000 2.389 339 H HA -0.148 4.406 4.556 -0.003 0.000 0.299 339 H C 2.222 177.486 175.328 -0.106 0.000 1.081 339 H CA 0.933 56.940 56.048 -0.069 0.000 1.345 339 H CB 0.150 29.881 29.762 -0.051 0.000 1.393 339 H HN 0.412 nan 8.280 nan 0.000 0.520 340 E N 0.684 120.875 120.200 -0.015 0.000 2.130 340 E HA -0.147 4.201 4.350 -0.002 0.000 0.196 340 E C 1.218 177.735 176.600 -0.138 0.000 0.998 340 E CA 0.773 57.120 56.400 -0.088 0.000 0.806 340 E CB 0.039 29.666 29.700 -0.122 0.000 0.738 340 E HN 0.457 nan 8.360 nan 0.000 0.459 341 N N -0.331 118.238 118.700 -0.218 0.000 2.314 341 N HA 0.022 4.760 4.740 -0.002 0.000 0.200 341 N C 0.422 175.867 175.510 -0.109 0.000 1.135 341 N CA 0.702 53.622 53.050 -0.217 0.000 0.835 341 N CB 1.267 39.516 38.487 -0.396 0.000 0.989 341 N HN 0.219 nan 8.380 nan 0.000 0.478 342 G N 1.222 109.985 108.800 -0.062 0.000 2.198 342 G HA2 -0.218 3.740 3.960 -0.002 0.000 0.257 342 G HA3 -0.218 3.740 3.960 -0.002 0.000 0.257 342 G C -0.179 174.719 174.900 -0.004 0.000 1.042 342 G CA -0.156 44.922 45.100 -0.037 0.000 0.791 342 G HN 0.243 nan 8.290 nan 0.000 0.502 343 I N 0.326 120.923 120.570 0.045 0.000 2.465 343 I HA 0.526 4.694 4.170 -0.002 0.000 0.291 343 I C 0.358 176.591 176.117 0.194 0.000 1.014 343 I CA -1.175 60.187 61.300 0.103 0.000 1.093 343 I CB 1.742 39.822 38.000 0.133 0.000 1.267 343 I HN -0.014 nan 8.210 nan 0.000 0.431 344 I N 4.947 125.608 120.570 0.151 0.000 2.404 344 I HA 0.249 4.417 4.170 -0.002 0.000 0.293 344 I C 1.365 177.588 176.117 0.176 0.000 0.992 344 I CA -0.560 60.848 61.300 0.180 0.000 1.149 344 I CB 1.918 39.957 38.000 0.066 0.000 1.315 344 I HN 0.591 nan 8.210 nan 0.000 0.446 345 H N 6.799 125.914 119.070 0.075 0.000 2.343 345 H HA 0.062 4.617 4.556 -0.002 0.000 0.303 345 H C 0.920 176.216 175.328 -0.053 0.000 1.068 345 H CA 1.678 57.677 56.048 -0.082 0.000 1.359 345 H CB 0.483 30.113 29.762 -0.221 0.000 1.402 345 H HN 0.608 nan 8.280 nan 0.000 0.515 346 R N -0.573 120.045 120.500 0.196 0.000 3.922 346 R HA -0.184 4.154 4.340 -0.002 0.000 0.447 346 R C -0.473 175.894 176.300 0.112 0.000 1.035 346 R CA 1.228 57.406 56.100 0.131 0.000 1.289 346 R CB -1.662 28.691 30.300 0.089 0.000 1.906 346 R HN 0.349 nan 8.270 nan 0.000 0.540 347 D N 0.383 120.933 120.400 0.249 0.000 2.940 347 D HA 0.254 4.893 4.640 -0.002 0.000 0.366 347 D C -0.564 175.793 176.300 0.096 0.000 1.446 347 D CA -0.192 53.852 54.000 0.072 0.000 0.780 347 D CB 0.365 41.052 40.800 -0.189 0.000 1.206 347 D HN 0.095 nan 8.370 nan 0.000 0.454 348 L N 1.893 123.106 121.223 -0.017 0.000 2.410 348 L HA 0.318 4.657 4.340 -0.002 0.000 0.273 348 L C 0.566 177.408 176.870 -0.047 0.000 1.144 348 L CA 0.393 55.113 54.840 -0.201 0.000 0.863 348 L CB 0.354 42.286 42.059 -0.211 0.000 1.140 348 L HN 0.103 nan 8.230 nan 0.000 0.463 349 K N 2.237 122.612 120.400 -0.042 0.000 2.615 349 K HA 0.427 4.745 4.320 -0.002 0.000 0.291 349 K C -2.767 173.859 176.600 0.044 0.000 1.017 349 K CA -1.624 54.679 56.287 0.027 0.000 0.882 349 K CB 1.178 33.700 32.500 0.037 0.000 1.522 349 K HN -0.110 nan 8.250 nan 0.000 0.412 350 P HA -0.151 nan 4.420 nan 0.000 0.219 350 P C 0.269 177.659 177.300 0.150 0.000 1.146 350 P CA 1.329 64.519 63.100 0.151 0.000 0.808 350 P CB 0.155 31.999 31.700 0.241 0.000 0.779 351 E N -1.061 119.199 120.200 0.100 0.000 2.204 351 E HA -0.093 4.255 4.350 -0.002 0.000 0.194 351 E C 1.121 177.725 176.600 0.007 0.000 0.989 351 E CA 0.813 57.219 56.400 0.010 0.000 0.824 351 E CB -0.596 29.032 29.700 -0.120 0.000 0.756 351 E HN 0.238 nan 8.360 nan 0.000 0.477 352 N N -0.131 118.570 118.700 0.001 0.000 2.235 352 N HA 0.063 4.802 4.740 -0.002 0.000 0.209 352 N C -1.035 174.462 175.510 -0.022 0.000 1.122 352 N CA 0.119 53.166 53.050 -0.005 0.000 0.845 352 N CB 1.110 39.589 38.487 -0.014 0.000 1.004 352 N HN -0.078 nan 8.380 nan 0.000 0.499 353 V N 2.119 122.024 119.914 -0.015 0.000 2.357 353 V HA 0.406 4.525 4.120 -0.002 0.000 0.284 353 V C 0.019 176.095 176.094 -0.031 0.000 1.018 353 V CA -0.674 61.606 62.300 -0.033 0.000 0.841 353 V CB 1.669 33.469 31.823 -0.038 0.000 0.991 353 V HN -0.008 nan 8.190 nan 0.000 0.437 354 L N 5.704 126.907 121.223 -0.033 0.000 2.325 354 L HA 0.619 4.958 4.340 -0.002 0.000 0.278 354 L C -0.485 176.342 176.870 -0.072 0.000 1.023 354 L CA -0.609 54.213 54.840 -0.030 0.000 0.811 354 L CB 1.709 43.768 42.059 0.000 0.000 1.249 354 L HN 0.392 nan 8.230 nan 0.000 0.431 355 L N 1.449 122.626 121.223 -0.077 0.000 2.307 355 L HA 0.343 4.681 4.340 -0.002 0.000 0.282 355 L C 1.175 178.025 176.870 -0.034 0.000 1.051 355 L CA -0.317 54.464 54.840 -0.099 0.000 0.804 355 L CB 1.688 43.682 42.059 -0.108 0.000 1.197 355 L HN 0.661 nan 8.230 nan 0.000 0.431 356 S N 0.755 116.444 115.700 -0.018 0.000 2.399 356 S HA -0.080 4.389 4.470 -0.002 0.000 0.231 356 S C 0.734 175.343 174.600 0.015 0.000 1.022 356 S CA 1.282 59.486 58.200 0.006 0.000 0.983 356 S CB 0.012 63.224 63.200 0.020 0.000 0.803 356 S HN 0.891 nan 8.310 nan 0.000 0.480 357 S N -0.971 114.743 115.700 0.024 0.000 2.688 357 S HA 0.398 4.866 4.470 -0.002 0.000 0.275 357 S C -0.360 174.265 174.600 0.041 0.000 1.175 357 S CA -0.887 57.332 58.200 0.032 0.000 0.818 357 S CB 1.049 64.271 63.200 0.036 0.000 1.157 357 S HN 0.089 nan 8.310 nan 0.000 0.482 358 Q N 0.131 119.955 119.800 0.041 0.000 2.403 358 Q HA 0.173 4.511 4.340 -0.002 0.000 0.203 358 Q C -0.340 175.693 176.000 0.056 0.000 0.932 358 Q CA 0.273 56.104 55.803 0.046 0.000 0.945 358 Q CB 0.061 28.821 28.738 0.037 0.000 1.045 358 Q HN 0.521 nan 8.270 nan 0.000 0.511 359 E N 0.912 121.148 120.200 0.059 0.000 2.398 359 E HA -0.090 4.259 4.350 -0.002 0.000 0.263 359 E C 0.437 177.100 176.600 0.105 0.000 1.046 359 E CA 0.207 56.647 56.400 0.067 0.000 0.908 359 E CB 0.797 30.533 29.700 0.060 0.000 0.963 359 E HN 0.244 nan 8.360 nan 0.000 0.431 360 E N 1.241 121.498 120.200 0.096 0.000 2.076 360 E HA -0.114 4.235 4.350 -0.002 0.000 0.190 360 E C -0.473 176.220 176.600 0.155 0.000 0.979 360 E CA 0.524 56.996 56.400 0.121 0.000 0.807 360 E CB 0.342 30.066 29.700 0.040 0.000 0.761 360 E HN 0.312 nan 8.360 nan 0.000 0.454 361 D N 1.293 121.756 120.400 0.105 0.000 2.365 361 D HA 0.142 4.780 4.640 -0.002 0.000 0.237 361 D C -0.333 176.065 176.300 0.163 0.000 1.190 361 D CA 0.036 54.110 54.000 0.124 0.000 0.867 361 D CB 0.624 41.463 40.800 0.066 0.000 1.050 361 D HN 0.230 nan 8.370 nan 0.000 0.491 362 C N 0.657 120.109 119.300 0.253 0.000 3.336 362 C HA 0.634 5.093 4.460 -0.002 0.000 0.339 362 C C -0.585 174.523 174.990 0.197 0.000 1.468 362 C CA -1.136 57.990 59.018 0.179 0.000 1.287 362 C CB 0.351 28.166 27.740 0.125 0.000 1.682 362 C HN 0.434 nan 8.230 nan 0.000 0.451 363 L N 1.892 123.189 121.223 0.124 0.000 2.350 363 L HA 0.621 4.960 4.340 -0.002 0.000 0.275 363 L C 0.041 176.934 176.870 0.038 0.000 1.099 363 L CA -0.284 54.634 54.840 0.129 0.000 0.808 363 L CB 1.193 43.309 42.059 0.095 0.000 1.149 363 L HN 0.772 nan 8.230 nan 0.000 0.442 364 I N -0.088 120.498 120.570 0.026 0.000 2.648 364 I HA 0.566 4.735 4.170 -0.002 0.000 0.304 364 I C -0.863 175.254 176.117 -0.001 0.000 1.009 364 I CA -0.556 60.708 61.300 -0.059 0.000 1.114 364 I CB 1.721 39.620 38.000 -0.168 0.000 1.293 364 I HN 0.405 nan 8.210 nan 0.000 0.449 365 K N 5.194 125.590 120.400 -0.007 0.000 2.427 365 K HA 0.616 4.934 4.320 -0.002 0.000 0.252 365 K C -1.307 175.312 176.600 0.031 0.000 0.931 365 K CA -0.652 55.654 56.287 0.032 0.000 0.793 365 K CB 2.526 35.053 32.500 0.045 0.000 1.211 365 K HN 0.567 nan 8.250 nan 0.000 0.426 366 I N 1.384 121.990 120.570 0.060 0.000 2.428 366 I HA 0.148 4.316 4.170 -0.002 0.000 0.289 366 I C 0.666 176.913 176.117 0.217 0.000 1.019 366 I CA 0.308 61.643 61.300 0.059 0.000 1.351 366 I CB 1.626 39.610 38.000 -0.026 0.000 1.412 366 I HN 0.579 nan 8.210 nan 0.000 0.513 367 T N 2.657 117.320 114.554 0.183 0.000 2.773 367 T HA 0.336 4.684 4.350 -0.002 0.000 0.278 367 T C -1.199 173.653 174.700 0.253 0.000 1.011 367 T CA -0.288 61.985 62.100 0.289 0.000 1.014 367 T CB 0.978 69.943 68.868 0.162 0.000 1.293 367 T HN 0.741 nan 8.240 nan 0.000 0.554 368 D N 0.221 120.781 120.400 0.267 0.000 3.729 368 D HA -0.156 4.482 4.640 -0.002 0.000 0.242 368 D C -0.688 175.562 176.300 -0.084 0.000 1.091 368 D CA 0.439 54.521 54.000 0.137 0.000 1.096 368 D CB -1.357 39.487 40.800 0.073 0.000 0.901 368 D HN 0.396 nan 8.370 nan 0.000 0.416 369 F N 0.733 120.617 119.950 -0.110 0.000 2.730 369 F HA 0.402 4.927 4.527 -0.002 0.000 0.295 369 F C 2.219 177.929 175.800 -0.149 0.000 1.143 369 F CA 0.151 58.016 58.000 -0.225 0.000 1.367 369 F CB 0.629 39.543 39.000 -0.143 0.000 0.970 369 F HN 0.376 nan 8.300 nan 0.000 0.514 370 G N -1.295 107.534 108.800 0.048 0.000 2.559 370 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.216 370 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.216 370 G C 0.948 175.832 174.900 -0.027 0.000 1.126 370 G CA 0.634 45.753 45.100 0.032 0.000 0.778 370 G HN 0.397 nan 8.290 nan 0.000 0.543 371 H N -0.349 118.645 119.070 -0.126 0.000 2.672 371 H HA 0.263 4.818 4.556 -0.002 0.000 0.277 371 H C 1.291 176.560 175.328 -0.099 0.000 1.074 371 H CA -0.289 55.702 56.048 -0.096 0.000 1.173 371 H CB 0.436 30.148 29.762 -0.083 0.000 1.558 371 H HN 0.313 nan 8.280 nan 0.000 0.539 372 S N 0.588 116.277 115.700 -0.018 0.000 2.603 372 S HA 0.352 4.820 4.470 -0.002 0.000 0.268 372 S C 0.045 174.658 174.600 0.023 0.000 1.317 372 S CA -0.693 57.502 58.200 -0.008 0.000 1.012 372 S CB 1.830 65.066 63.200 0.060 0.000 0.926 372 S HN 0.165 nan 8.310 nan 0.000 0.539 373 K N 0.583 121.005 120.400 0.038 0.000 2.426 373 K HA 0.466 4.785 4.320 -0.002 0.000 0.251 373 K C -1.409 175.205 176.600 0.024 0.000 0.941 373 K CA -0.685 55.613 56.287 0.020 0.000 0.808 373 K CB 1.820 34.327 32.500 0.011 0.000 1.265 373 K HN 0.534 nan 8.250 nan 0.000 0.432 374 I N 3.465 124.038 120.570 0.005 0.000 2.312 374 I HA 0.163 4.332 4.170 -0.002 0.000 0.291 374 I C 0.272 176.380 176.117 -0.014 0.000 1.031 374 I CA -0.215 61.083 61.300 -0.003 0.000 1.293 374 I CB 0.390 38.381 38.000 -0.014 0.000 1.403 374 I HN 0.308 nan 8.210 nan 0.000 0.484 379 S N 0.670 116.368 115.700 -0.004 0.000 2.406 379 S HA -0.052 4.416 4.470 -0.002 0.000 0.228 379 S C 1.953 176.553 174.600 0.001 0.000 1.020 379 S CA 1.006 59.205 58.200 -0.002 0.000 0.965 379 S CB -0.687 62.512 63.200 -0.002 0.000 0.798 379 S HN 0.776 nan 8.310 nan 0.000 0.488 380 L N 1.545 122.769 121.223 0.002 0.000 1.989 380 L HA 0.049 4.387 4.340 -0.002 0.000 0.211 380 L C 2.568 179.441 176.870 0.006 0.000 1.071 380 L CA 2.020 56.863 54.840 0.005 0.000 0.749 380 L CB -0.843 41.221 42.059 0.007 0.000 0.890 380 L HN 0.332 nan 8.230 nan 0.000 0.431 381 M N -1.103 118.500 119.600 0.004 0.000 2.082 381 M HA -0.254 4.224 4.480 -0.002 0.000 0.258 381 M C 2.373 178.675 176.300 0.004 0.000 1.069 381 M CA 1.909 57.211 55.300 0.004 0.000 1.102 381 M CB -0.394 32.206 32.600 0.000 0.000 1.336 381 M HN 0.187 nan 8.290 nan 0.000 0.404 382 R N -0.665 119.836 120.500 0.003 0.000 2.073 382 R HA -0.102 4.237 4.340 -0.002 0.000 0.234 382 R C 2.209 178.513 176.300 0.007 0.000 1.134 382 R CA 1.900 58.002 56.100 0.003 0.000 0.952 382 R CB -0.917 29.384 30.300 0.001 0.000 0.850 382 R HN 0.379 nan 8.270 nan 0.000 0.433 383 T N 1.797 116.356 114.554 0.008 0.000 2.759 383 T HA -0.097 4.251 4.350 -0.002 0.000 0.269 383 T C 1.610 176.319 174.700 0.015 0.000 1.042 383 T CA 1.026 63.133 62.100 0.013 0.000 1.140 383 T CB -0.097 68.779 68.868 0.013 0.000 0.864 383 T HN 0.169 nan 8.240 nan 0.000 0.455 384 L N 0.502 121.732 121.223 0.012 0.000 2.650 384 L HA 0.069 4.408 4.340 -0.002 0.000 0.235 384 L C 1.821 178.698 176.870 0.012 0.000 1.149 384 L CA -0.055 54.792 54.840 0.012 0.000 0.887 384 L CB -0.471 41.595 42.059 0.010 0.000 1.021 384 L HN 0.395 nan 8.230 nan 0.000 0.441 385 C N -0.315 118.993 119.300 0.012 0.000 2.634 385 C HA 0.194 4.653 4.460 -0.002 0.000 0.268 385 C C 1.826 176.826 174.990 0.016 0.000 1.322 385 C CA -0.373 58.652 59.018 0.012 0.000 1.737 385 C CB -0.856 26.890 27.740 0.009 0.000 1.976 385 C HN 0.556 nan 8.230 nan 0.000 0.547 386 G N 0.497 109.311 108.800 0.022 0.000 2.634 386 G HA2 0.396 4.354 3.960 -0.002 0.000 0.255 386 G HA3 0.396 4.354 3.960 -0.002 0.000 0.255 386 G C 0.241 175.156 174.900 0.024 0.000 1.205 386 G CA 0.922 46.041 45.100 0.031 0.000 0.884 386 G HN 0.964 nan 8.290 nan 0.000 0.549 387 T N -2.142 112.425 114.554 0.022 0.000 3.032 387 T HA -0.142 4.207 4.350 -0.002 0.000 0.453 387 T C -1.286 173.437 174.700 0.038 0.000 0.774 387 T CA 0.365 62.481 62.100 0.026 0.000 2.352 387 T CB -1.357 67.534 68.868 0.038 0.000 1.663 387 T HN 0.632 nan 8.240 nan 0.000 0.599 388 P HA 0.204 nan 4.420 nan 0.000 0.249 388 P C 1.370 178.657 177.300 -0.022 0.000 1.544 388 P CA -0.298 62.813 63.100 0.018 0.000 0.932 388 P CB 0.106 31.810 31.700 0.006 0.000 1.524 389 T N -0.289 114.225 114.554 -0.068 0.000 2.680 389 T HA -0.209 4.139 4.350 -0.002 0.000 0.268 389 T C 0.864 175.340 174.700 -0.373 0.000 1.033 389 T CA 1.864 63.803 62.100 -0.268 0.000 1.152 389 T CB -0.674 67.937 68.868 -0.428 0.000 0.859 389 T HN 0.297 nan 8.240 nan 0.000 0.452 390 Y N -0.545 119.754 120.300 -0.002 0.000 2.467 390 Y HA 0.472 5.020 4.550 -0.002 0.000 0.250 390 Y C 0.359 176.258 175.900 -0.003 0.000 1.155 390 Y CA -0.970 57.129 58.100 -0.003 0.000 1.249 390 Y CB 0.259 38.718 38.460 -0.003 0.000 1.146 390 Y HN 0.100 nan 8.280 nan 0.000 0.524 391 L N 1.308 122.594 121.223 0.104 0.000 2.380 391 L HA 0.540 4.878 4.340 -0.002 0.000 0.273 391 L C 0.435 177.325 176.870 0.034 0.000 1.138 391 L CA -0.683 54.195 54.840 0.064 0.000 0.832 391 L CB 0.341 42.426 42.059 0.043 0.000 1.124 391 L HN 0.129 nan 8.230 nan 0.000 0.454 392 A N 7.168 130.006 122.820 0.031 0.000 2.388 392 A HA 0.511 4.829 4.320 -0.002 0.000 0.257 392 A C -1.618 175.971 177.584 0.009 0.000 1.095 392 A CA -0.974 51.075 52.037 0.019 0.000 0.791 392 A CB -0.217 18.794 19.000 0.019 0.000 1.029 392 A HN 0.765 nan 8.150 nan 0.000 0.489 393 P HA -0.218 nan 4.420 nan 0.000 0.216 393 P C 1.095 178.395 177.300 -0.001 0.000 1.150 393 P CA 1.603 64.703 63.100 -0.001 0.000 0.837 393 P CB 0.045 31.742 31.700 -0.004 0.000 0.786 394 E N 0.347 120.547 120.200 -0.001 0.000 2.204 394 E HA -0.094 4.255 4.350 -0.002 0.000 0.195 394 E C 1.881 178.481 176.600 -0.001 0.000 0.990 394 E CA 1.090 57.488 56.400 -0.003 0.000 0.821 394 E CB -1.449 28.249 29.700 -0.003 0.000 0.750 394 E HN 0.118 nan 8.360 nan 0.000 0.477 395 V N 1.721 121.637 119.914 0.003 0.000 2.358 395 V HA -0.202 3.916 4.120 -0.002 0.000 0.246 395 V C 2.640 178.737 176.094 0.004 0.000 1.047 395 V CA 1.325 63.628 62.300 0.005 0.000 1.035 395 V CB -0.521 31.308 31.823 0.010 0.000 0.658 395 V HN 0.176 nan 8.190 nan 0.000 0.452 396 L N -0.425 120.800 121.223 0.003 0.000 2.093 396 L HA -0.117 4.222 4.340 -0.002 0.000 0.208 396 L C 2.469 179.338 176.870 -0.001 0.000 1.085 396 L CA 0.956 55.797 54.840 0.001 0.000 0.755 396 L CB -0.574 41.485 42.059 -0.001 0.000 0.904 396 L HN 0.194 nan 8.230 nan 0.000 0.435 397 V N -0.130 119.782 119.914 -0.004 0.000 2.407 397 V HA -0.277 3.842 4.120 -0.002 0.000 0.248 397 V C 2.664 178.753 176.094 -0.008 0.000 1.055 397 V CA 2.011 64.306 62.300 -0.008 0.000 1.049 397 V CB -0.658 31.159 31.823 -0.010 0.000 0.662 397 V HN 0.651 nan 8.190 nan 0.000 0.455 398 S N -0.233 115.464 115.700 -0.004 0.000 2.474 398 S HA -0.123 4.346 4.470 -0.002 0.000 0.235 398 S C 1.860 176.463 174.600 0.005 0.000 0.997 398 S CA 1.320 59.519 58.200 -0.002 0.000 0.949 398 S CB -0.447 62.753 63.200 0.001 0.000 0.766 398 S HN 0.347 nan 8.310 nan 0.000 0.517 399 V N 2.256 122.173 119.914 0.006 0.000 2.469 399 V HA -0.089 4.029 4.120 -0.002 0.000 0.251 399 V C 2.887 178.990 176.094 0.014 0.000 1.064 399 V CA 1.757 64.065 62.300 0.013 0.000 1.066 399 V CB -1.708 30.121 31.823 0.011 0.000 0.667 399 V HN 0.672 nan 8.190 nan 0.000 0.461 400 G N 0.193 108.992 108.800 -0.002 0.000 2.448 400 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.219 400 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.219 400 G C 1.463 176.344 174.900 -0.032 0.000 1.127 400 G CA 1.634 46.724 45.100 -0.016 0.000 0.766 400 G HN 0.612 nan 8.290 nan 0.000 0.552 401 T N -2.279 112.263 114.554 -0.020 0.000 3.040 401 T HA 0.634 4.982 4.350 -0.002 0.000 0.266 401 T C 1.069 175.809 174.700 0.066 0.000 1.005 401 T CA 0.310 62.389 62.100 -0.035 0.000 0.906 401 T CB 0.571 69.408 68.868 -0.051 0.000 1.082 401 T HN 0.381 nan 8.240 nan 0.000 0.531 402 A N 1.002 123.869 122.820 0.078 0.000 2.466 402 A HA 0.535 4.854 4.320 -0.002 0.000 0.238 402 A C 1.692 179.379 177.584 0.171 0.000 1.074 402 A CA 0.425 52.519 52.037 0.094 0.000 0.774 402 A CB -0.972 18.059 19.000 0.052 0.000 1.015 402 A HN 1.479 nan 8.150 nan 0.000 0.498 403 G N -0.643 108.219 108.800 0.103 0.000 2.136 403 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.242 403 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.242 403 G C 0.040 174.890 174.900 -0.083 0.000 0.989 403 G CA 0.917 46.027 45.100 0.017 0.000 0.682 403 G HN 0.894 nan 8.290 nan 0.000 0.522 404 Y N 0.266 120.546 120.300 -0.032 0.000 2.696 404 Y HA 0.272 4.820 4.550 -0.003 0.000 0.260 404 Y C 1.856 177.732 175.900 -0.040 0.000 1.165 404 Y CA -0.261 57.819 58.100 -0.032 0.000 1.189 404 Y CB 0.258 38.711 38.460 -0.011 0.000 1.180 404 Y HN 0.199 nan 8.280 nan 0.000 0.538 405 N N 0.884 119.599 118.700 0.024 0.000 2.223 405 N HA -0.176 4.563 4.740 -0.002 0.000 0.185 405 N C 2.002 177.488 175.510 -0.040 0.000 1.016 405 N CA 1.173 54.222 53.050 -0.000 0.000 0.863 405 N CB -0.160 38.318 38.487 -0.015 0.000 0.983 405 N HN 0.549 nan 8.380 nan 0.000 0.429 406 R N 0.850 121.257 120.500 -0.155 0.000 2.241 406 R HA 0.079 4.417 4.340 -0.002 0.000 0.224 406 R C 1.762 177.996 176.300 -0.110 0.000 1.101 406 R CA 1.216 57.119 56.100 -0.328 0.000 0.995 406 R CB -0.330 29.504 30.300 -0.776 0.000 0.870 406 R HN 0.032 nan 8.270 nan 0.000 0.463 407 A N 1.861 124.695 122.820 0.023 0.000 2.121 407 A HA -0.046 4.273 4.320 -0.002 0.000 0.218 407 A C 2.348 180.049 177.584 0.194 0.000 1.154 407 A CA 1.184 53.314 52.037 0.156 0.000 0.679 407 A CB -0.430 18.702 19.000 0.220 0.000 0.795 407 A HN 0.343 nan 8.150 nan 0.000 0.458 408 V N -2.082 117.915 119.914 0.139 0.000 2.490 408 V HA -0.213 3.906 4.120 -0.002 0.000 0.250 408 V C 1.710 177.944 176.094 0.233 0.000 1.061 408 V CA 2.341 64.736 62.300 0.158 0.000 1.064 408 V CB -0.807 31.064 31.823 0.081 0.000 0.670 408 V HN 0.366 nan 8.190 nan 0.000 0.461 409 D N 0.214 120.750 120.400 0.226 0.000 2.117 409 D HA -0.109 4.529 4.640 -0.002 0.000 0.197 409 D C 2.164 178.601 176.300 0.228 0.000 0.987 409 D CA 1.888 56.028 54.000 0.232 0.000 0.829 409 D CB -0.450 40.543 40.800 0.321 0.000 0.961 409 D HN 0.590 nan 8.370 nan 0.000 0.460 410 C N 0.565 120.030 119.300 0.274 0.000 2.440 410 C HA -0.091 4.368 4.460 -0.002 0.000 0.278 410 C C 2.472 177.625 174.990 0.271 0.000 1.295 410 C CA -0.344 58.831 59.018 0.260 0.000 1.738 410 C CB -0.997 26.911 27.740 0.280 0.000 1.987 410 C HN 0.506 nan 8.230 nan 0.000 0.492 411 W N 1.995 123.376 121.300 0.134 0.000 2.333 411 W HA -0.189 4.470 4.660 -0.003 0.000 0.316 411 W C 2.285 178.875 176.519 0.117 0.000 1.215 411 W CA 2.096 59.511 57.345 0.116 0.000 1.278 411 W CB -0.833 28.678 29.460 0.085 0.000 1.154 411 W HN 0.304 nan 8.180 nan 0.000 0.486 412 S N 1.501 117.394 115.700 0.323 0.000 2.374 412 S HA -0.236 4.233 4.470 -0.002 0.000 0.227 412 S C 1.972 176.633 174.600 0.102 0.000 1.037 412 S CA 1.825 60.143 58.200 0.197 0.000 1.024 412 S CB -0.851 62.454 63.200 0.176 0.000 0.861 412 S HN 0.283 nan 8.310 nan 0.000 0.456 413 L N 0.981 122.288 121.223 0.140 0.000 2.046 413 L HA -0.095 4.243 4.340 -0.002 0.000 0.208 413 L C 2.806 179.816 176.870 0.232 0.000 1.077 413 L CA 1.194 56.182 54.840 0.247 0.000 0.747 413 L CB -1.207 41.012 42.059 0.267 0.000 0.896 413 L HN 0.443 nan 8.230 nan 0.000 0.432 414 G N -0.354 108.478 108.800 0.053 0.000 2.469 414 G HA2 -0.233 3.725 3.960 -0.002 0.000 0.219 414 G HA3 -0.233 3.725 3.960 -0.002 0.000 0.219 414 G C 1.562 176.339 174.900 -0.205 0.000 1.150 414 G CA 1.125 46.133 45.100 -0.153 0.000 0.763 414 G HN 0.222 nan 8.290 nan 0.000 0.561 415 V N 0.975 120.761 119.914 -0.214 0.000 2.358 415 V HA -0.104 4.015 4.120 -0.002 0.000 0.246 415 V C 2.780 178.855 176.094 -0.033 0.000 1.047 415 V CA 1.469 63.675 62.300 -0.156 0.000 1.035 415 V CB -0.375 31.409 31.823 -0.066 0.000 0.658 415 V HN 0.387 nan 8.190 nan 0.000 0.452 416 I N -0.422 120.162 120.570 0.024 0.000 2.179 416 I HA -0.252 3.917 4.170 -0.002 0.000 0.242 416 I C 2.405 178.535 176.117 0.020 0.000 1.088 416 I CA 1.433 62.773 61.300 0.065 0.000 1.357 416 I CB -0.378 37.702 38.000 0.133 0.000 1.051 416 I HN 0.304 nan 8.210 nan 0.000 0.409 417 L N 0.474 121.653 121.223 -0.074 0.000 2.017 417 L HA -0.242 4.096 4.340 -0.002 0.000 0.208 417 L C 2.345 179.093 176.870 -0.202 0.000 1.073 417 L CA 1.782 56.438 54.840 -0.305 0.000 0.745 417 L CB -0.833 40.717 42.059 -0.850 0.000 0.894 417 L HN 0.159 nan 8.230 nan 0.000 0.432 418 F N -0.065 119.714 119.950 -0.284 0.000 2.065 418 F HA -0.316 4.209 4.527 -0.003 0.000 0.298 418 F C 2.258 177.883 175.800 -0.292 0.000 1.112 418 F CA 2.180 60.050 58.000 -0.217 0.000 1.212 418 F CB -0.162 38.665 39.000 -0.289 0.000 0.975 418 F HN 0.086 nan 8.300 nan 0.000 0.476 419 I N -0.776 119.845 120.570 0.085 0.000 2.163 419 I HA -0.393 3.775 4.170 -0.002 0.000 0.243 419 I C 2.531 178.565 176.117 -0.137 0.000 1.085 419 I CA 1.331 62.609 61.300 -0.037 0.000 1.347 419 I CB -0.684 37.315 38.000 -0.002 0.000 1.044 419 I HN 0.311 nan 8.210 nan 0.000 0.408 420 C N 0.434 119.669 119.300 -0.109 0.000 2.429 420 C HA -0.123 4.336 4.460 -0.002 0.000 0.277 420 C C 2.712 177.575 174.990 -0.212 0.000 1.262 420 C CA 0.596 59.555 59.018 -0.099 0.000 1.733 420 C CB -0.938 26.799 27.740 -0.005 0.000 2.010 420 C HN 0.447 nan 8.230 nan 0.000 0.483 421 L N 1.108 122.128 121.223 -0.340 0.000 2.109 421 L HA -0.086 4.253 4.340 -0.002 0.000 0.207 421 L C 2.611 179.023 176.870 -0.764 0.000 1.086 421 L CA 1.993 56.525 54.840 -0.513 0.000 0.760 421 L CB -0.458 41.226 42.059 -0.625 0.000 0.910 421 L HN 0.506 nan 8.230 nan 0.000 0.437 422 S N -1.564 113.603 115.700 -0.888 0.000 2.505 422 S HA 0.175 4.643 4.470 -0.002 0.000 0.216 422 S C 1.589 175.965 174.600 -0.373 0.000 1.018 422 S CA 0.464 58.089 58.200 -0.957 0.000 0.911 422 S CB 0.865 63.209 63.200 -1.427 0.000 0.818 422 S HN 0.463 nan 8.310 nan 0.000 0.497 423 G N 0.777 109.419 108.800 -0.263 0.000 2.184 423 G HA2 -0.266 3.692 3.960 -0.002 0.000 0.264 423 G HA3 -0.266 3.692 3.960 -0.002 0.000 0.264 423 G C -0.059 174.857 174.900 0.026 0.000 0.975 423 G CA 0.804 45.840 45.100 -0.108 0.000 0.642 423 G HN 1.259 nan 8.290 nan 0.000 0.536 424 Y N -1.249 119.004 120.300 -0.079 0.000 2.609 424 Y HA 0.827 5.374 4.550 -0.004 0.000 0.342 424 Y C -2.868 173.123 175.900 0.151 0.000 1.058 424 Y CA -2.766 55.340 58.100 0.010 0.000 1.055 424 Y CB 1.354 39.817 38.460 0.006 0.000 1.292 424 Y HN 0.058 nan 8.280 nan 0.000 0.476 425 P HA 0.191 nan 4.420 nan 0.000 0.279 425 P C -2.383 174.760 177.300 -0.261 0.000 1.239 425 P CA -1.715 61.354 63.100 -0.052 0.000 0.789 425 P CB 1.874 33.609 31.700 0.058 0.000 0.933 426 P HA -0.023 nan 4.420 nan 0.000 0.219 426 P C -0.148 176.631 177.300 -0.868 0.000 1.150 426 P CA 1.259 63.482 63.100 -1.461 0.000 0.814 426 P CB 0.147 30.454 31.700 -2.322 0.000 0.787 427 F N -0.577 119.320 119.950 -0.088 0.000 2.507 427 F HA 0.579 5.104 4.527 -0.003 0.000 0.328 427 F C 0.474 176.317 175.800 0.072 0.000 1.136 427 F CA -0.744 57.279 58.000 0.038 0.000 0.930 427 F CB 2.108 41.152 39.000 0.073 0.000 1.166 427 F HN -0.232 nan 8.300 nan 0.000 0.436 428 S N 1.319 117.172 115.700 0.255 0.000 2.567 428 S HA 0.308 4.777 4.470 -0.002 0.000 0.270 428 S C -0.470 174.240 174.600 0.184 0.000 1.152 428 S CA -0.694 57.628 58.200 0.204 0.000 0.835 428 S CB 1.491 64.815 63.200 0.206 0.000 1.115 428 S HN 0.734 nan 8.310 nan 0.000 0.459 429 E N 1.297 121.594 120.200 0.161 0.000 2.444 429 E HA 0.054 4.403 4.350 -0.002 0.000 0.191 429 E C -0.167 176.512 176.600 0.132 0.000 1.041 429 E CA -0.182 56.294 56.400 0.126 0.000 0.883 429 E CB 0.078 29.836 29.700 0.097 0.000 1.024 429 E HN 0.532 nan 8.360 nan 0.000 0.470 430 H N 2.203 121.316 119.070 0.073 0.000 2.864 430 H HA 0.114 4.668 4.556 -0.003 0.000 0.281 430 H C -0.115 175.240 175.328 0.044 0.000 1.093 430 H CA 0.167 56.248 56.048 0.055 0.000 1.453 430 H CB -0.045 29.750 29.762 0.056 0.000 1.462 430 H HN 0.095 nan 8.280 nan 0.000 0.480 431 R N 3.247 123.547 120.500 -0.333 0.000 3.267 431 R HA -0.123 4.215 4.340 -0.002 0.000 0.254 431 R C -0.832 175.420 176.300 -0.080 0.000 0.993 431 R CA 1.017 56.958 56.100 -0.265 0.000 0.670 431 R CB -2.012 28.046 30.300 -0.403 0.000 1.125 431 R HN 0.680 nan 8.270 nan 0.000 0.434 432 T N -2.034 112.505 114.554 -0.025 0.000 2.900 432 T HA 0.302 4.650 4.350 -0.002 0.000 0.303 432 T C 0.490 175.198 174.700 0.012 0.000 1.142 432 T CA -0.993 61.115 62.100 0.014 0.000 1.007 432 T CB 2.043 70.944 68.868 0.056 0.000 1.156 432 T HN -0.008 nan 8.240 nan 0.000 0.490 433 Q N 0.281 120.090 119.800 0.015 0.000 2.402 433 Q HA 0.271 4.609 4.340 -0.002 0.000 0.206 433 Q C 0.689 176.703 176.000 0.024 0.000 0.919 433 Q CA 0.097 55.908 55.803 0.014 0.000 0.923 433 Q CB 0.391 29.134 28.738 0.009 0.000 1.048 433 Q HN 0.554 nan 8.270 nan 0.000 0.515 434 V N 1.488 121.424 119.914 0.036 0.000 2.583 434 V HA 0.245 4.363 4.120 -0.002 0.000 0.287 434 V C 0.051 176.175 176.094 0.049 0.000 1.051 434 V CA -0.378 61.947 62.300 0.041 0.000 1.010 434 V CB 1.094 32.948 31.823 0.052 0.000 0.988 434 V HN 0.443 nan 8.190 nan 0.000 0.478 435 S N 6.354 122.076 115.700 0.037 0.000 2.573 435 S HA 0.078 4.547 4.470 -0.002 0.000 0.277 435 S C 0.911 175.541 174.600 0.051 0.000 1.346 435 S CA -0.060 58.162 58.200 0.037 0.000 1.034 435 S CB 1.029 64.241 63.200 0.019 0.000 0.879 435 S HN 0.864 nan 8.310 nan 0.000 0.528 436 L N 1.877 123.134 121.223 0.057 0.000 2.012 436 L HA -0.082 4.256 4.340 -0.002 0.000 0.210 436 L C 2.574 179.450 176.870 0.011 0.000 1.073 436 L CA 2.269 57.150 54.840 0.069 0.000 0.748 436 L CB -1.253 40.850 42.059 0.074 0.000 0.891 436 L HN 1.015 nan 8.230 nan 0.000 0.431 437 K N -0.847 119.545 120.400 -0.012 0.000 2.044 437 K HA -0.238 4.081 4.320 -0.002 0.000 0.210 437 K C 1.789 178.352 176.600 -0.063 0.000 1.049 437 K CA 2.084 58.339 56.287 -0.053 0.000 0.927 437 K CB -0.230 32.245 32.500 -0.042 0.000 0.713 437 K HN 0.365 nan 8.250 nan 0.000 0.443 438 D N 0.461 120.846 120.400 -0.024 0.000 2.117 438 D HA -0.138 4.500 4.640 -0.002 0.000 0.198 438 D C 2.084 178.382 176.300 -0.003 0.000 0.982 438 D CA 1.087 55.078 54.000 -0.016 0.000 0.828 438 D CB -0.142 40.660 40.800 0.003 0.000 0.967 438 D HN 0.384 nan 8.370 nan 0.000 0.464 439 Q N 0.039 119.862 119.800 0.038 0.000 2.077 439 Q HA -0.141 4.197 4.340 -0.002 0.000 0.206 439 Q C 2.421 178.412 176.000 -0.015 0.000 0.989 439 Q CA 1.052 56.931 55.803 0.126 0.000 0.853 439 Q CB -0.081 28.830 28.738 0.288 0.000 0.907 439 Q HN 0.358 nan 8.270 nan 0.000 0.418 440 I N 0.430 120.838 120.570 -0.271 0.000 2.233 440 I HA -0.229 3.940 4.170 -0.002 0.000 0.243 440 I C 2.618 178.546 176.117 -0.314 0.000 1.093 440 I CA 1.543 62.489 61.300 -0.590 0.000 1.380 440 I CB -0.552 37.118 38.000 -0.550 0.000 1.067 440 I HN 0.338 nan 8.210 nan 0.000 0.413 441 T N -1.862 112.566 114.554 -0.210 0.000 2.962 441 T HA -0.110 4.238 4.350 -0.002 0.000 0.270 441 T C 1.848 176.502 174.700 -0.076 0.000 1.088 441 T CA 1.234 63.237 62.100 -0.161 0.000 1.127 441 T CB -0.525 68.268 68.868 -0.126 0.000 0.883 441 T HN 0.438 nan 8.240 nan 0.000 0.493 442 S N 0.643 116.326 115.700 -0.029 0.000 2.496 442 S HA 0.383 4.851 4.470 -0.002 0.000 0.224 442 S C 2.018 176.663 174.600 0.076 0.000 0.996 442 S CA 0.450 58.659 58.200 0.016 0.000 0.927 442 S CB -0.755 62.457 63.200 0.020 0.000 0.774 442 S HN 1.272 nan 8.310 nan 0.000 0.524 443 G N 1.324 110.211 108.800 0.145 0.000 2.143 443 G HA2 -0.267 3.691 3.960 -0.002 0.000 0.248 443 G HA3 -0.267 3.691 3.960 -0.002 0.000 0.248 443 G C -0.104 175.010 174.900 0.358 0.000 0.991 443 G CA 0.267 45.578 45.100 0.352 0.000 0.689 443 G HN 0.577 nan 8.290 nan 0.000 0.522 444 K N 0.959 121.518 120.400 0.264 0.000 2.229 444 K HA 0.406 4.725 4.320 -0.002 0.000 0.247 444 K C 0.598 177.276 176.600 0.130 0.000 1.117 444 K CA -0.744 55.567 56.287 0.040 0.000 1.036 444 K CB -0.006 32.502 32.500 0.012 0.000 1.654 444 K HN 0.568 nan 8.250 nan 0.000 0.405 445 Y N -0.658 119.719 120.300 0.129 0.000 2.457 445 Y HA 0.102 4.649 4.550 -0.005 0.000 0.341 445 Y C 0.407 176.294 175.900 -0.023 0.000 1.240 445 Y CA -1.415 56.515 58.100 -0.283 0.000 1.437 445 Y CB 0.241 38.286 38.460 -0.692 0.000 1.328 445 Y HN 0.271 nan 8.280 nan 0.000 0.588 446 N N 2.327 121.134 118.700 0.178 0.000 2.399 446 N HA 0.047 4.785 4.740 -0.002 0.000 0.259 446 N C -1.868 174.047 175.510 0.674 0.000 1.160 446 N CA -0.273 52.984 53.050 0.345 0.000 0.946 446 N CB -0.506 38.184 38.487 0.339 0.000 1.156 446 N HN 0.611 nan 8.380 nan 0.000 0.489 447 F N 5.159 125.329 119.950 0.366 0.000 2.361 447 F HA 0.475 5.001 4.527 -0.001 0.000 0.364 447 F C -0.278 175.691 175.800 0.282 0.000 1.120 447 F CA -1.086 57.133 58.000 0.365 0.000 1.102 447 F CB 0.444 39.539 39.000 0.158 0.000 1.183 447 F HN 0.356 nan 8.300 nan 0.000 0.476 448 I N 9.722 130.229 120.570 -0.105 0.000 2.347 448 I HA 0.235 4.404 4.170 -0.002 0.000 0.283 448 I C -1.765 174.148 176.117 -0.340 0.000 1.058 448 I CA -1.773 59.422 61.300 -0.174 0.000 1.202 448 I CB 1.210 39.084 38.000 -0.210 0.000 1.386 448 I HN 0.463 nan 8.210 nan 0.000 0.475 449 P HA -0.174 nan 4.420 nan 0.000 0.218 449 P C 1.001 178.250 177.300 -0.085 0.000 1.148 449 P CA 1.343 64.291 63.100 -0.254 0.000 0.822 449 P CB 0.282 31.987 31.700 0.009 0.000 0.784 450 E N -0.795 119.359 120.200 -0.076 0.000 2.110 450 E HA -0.111 4.238 4.350 -0.002 0.000 0.193 450 E C 1.932 178.489 176.600 -0.072 0.000 0.988 450 E CA 0.932 57.299 56.400 -0.055 0.000 0.804 450 E CB -1.147 28.516 29.700 -0.061 0.000 0.745 450 E HN 0.070 nan 8.360 nan 0.000 0.458 451 V N -0.463 119.387 119.914 -0.105 0.000 2.427 451 V HA -0.181 3.937 4.120 -0.002 0.000 0.248 451 V C 1.388 177.350 176.094 -0.219 0.000 1.051 451 V CA 1.470 63.669 62.300 -0.168 0.000 1.048 451 V CB -0.423 31.290 31.823 -0.183 0.000 0.666 451 V HN 0.390 nan 8.190 nan 0.000 0.456 452 W N -0.499 120.673 121.300 -0.214 0.000 3.077 452 W HA 0.356 5.017 4.660 0.001 0.000 0.266 452 W C 2.384 178.847 176.519 -0.093 0.000 1.300 452 W CA 0.530 57.762 57.345 -0.188 0.000 1.586 452 W CB -0.216 29.078 29.460 -0.276 0.000 1.103 452 W HN 0.141 nan 8.180 nan 0.000 0.652 453 A N 0.654 123.539 122.820 0.110 0.000 1.948 453 A HA -0.290 4.028 4.320 -0.002 0.000 0.220 453 A C 1.693 179.303 177.584 0.043 0.000 1.177 453 A CA 2.161 54.242 52.037 0.074 0.000 0.636 453 A CB -0.608 18.412 19.000 0.032 0.000 0.815 453 A HN 0.255 nan 8.150 nan 0.000 0.449 454 E N -0.549 119.648 120.200 -0.004 0.000 2.147 454 E HA -0.085 4.263 4.350 -0.002 0.000 0.199 454 E C 0.478 177.072 176.600 -0.011 0.000 1.005 454 E CA 1.028 57.409 56.400 -0.031 0.000 0.810 454 E CB -0.314 29.329 29.700 -0.095 0.000 0.736 454 E HN 0.397 nan 8.360 nan 0.000 0.460 455 V N 1.353 121.277 119.914 0.016 0.000 2.539 455 V HA 0.143 4.262 4.120 -0.002 0.000 0.292 455 V C 0.307 176.447 176.094 0.076 0.000 1.045 455 V CA -0.592 61.726 62.300 0.030 0.000 0.945 455 V CB 1.552 33.391 31.823 0.026 0.000 0.993 455 V HN 0.236 nan 8.190 nan 0.000 0.464 456 S N 2.805 118.541 115.700 0.060 0.000 2.566 456 S HA 0.040 4.509 4.470 -0.002 0.000 0.280 456 S C 0.872 175.484 174.600 0.021 0.000 1.343 456 S CA 0.054 58.292 58.200 0.063 0.000 1.036 456 S CB 0.364 63.637 63.200 0.123 0.000 0.866 456 S HN 0.769 nan 8.310 nan 0.000 0.526 457 E N 1.849 122.063 120.200 0.023 0.000 2.153 457 E HA -0.145 4.204 4.350 -0.002 0.000 0.194 457 E C 1.959 178.535 176.600 -0.040 0.000 0.988 457 E CA 1.156 57.547 56.400 -0.014 0.000 0.811 457 E CB -0.113 29.586 29.700 -0.000 0.000 0.746 457 E HN 0.691 nan 8.360 nan 0.000 0.466 458 K N 0.613 121.023 120.400 0.016 0.000 2.026 458 K HA -0.128 4.191 4.320 -0.002 0.000 0.208 458 K C 2.230 178.744 176.600 -0.143 0.000 1.048 458 K CA 1.106 57.449 56.287 0.094 0.000 0.929 458 K CB -0.148 32.513 32.500 0.268 0.000 0.713 458 K HN 0.044 nan 8.250 nan 0.000 0.439 459 A N 1.396 123.877 122.820 -0.564 0.000 1.883 459 A HA -0.188 4.131 4.320 -0.002 0.000 0.217 459 A C 2.101 179.254 177.584 -0.718 0.000 1.186 459 A CA 1.418 52.687 52.037 -1.280 0.000 0.624 459 A CB -0.627 17.694 19.000 -1.131 0.000 0.822 459 A HN 0.271 nan 8.150 nan 0.000 0.444 460 L N 0.230 121.217 121.223 -0.393 0.000 2.093 460 L HA -0.132 4.206 4.340 -0.002 0.000 0.208 460 L C 1.875 178.504 176.870 -0.400 0.000 1.085 460 L CA 2.725 57.323 54.840 -0.403 0.000 0.755 460 L CB -0.716 41.112 42.059 -0.385 0.000 0.904 460 L HN 0.507 nan 8.230 nan 0.000 0.435 461 D N -1.080 119.154 120.400 -0.276 0.000 2.123 461 D HA -0.248 4.390 4.640 -0.002 0.000 0.196 461 D C 2.114 178.214 176.300 -0.333 0.000 0.992 461 D CA 1.415 55.298 54.000 -0.196 0.000 0.833 461 D CB -0.092 40.727 40.800 0.032 0.000 0.954 461 D HN 0.300 nan 8.370 nan 0.000 0.455 462 L N -0.043 120.854 121.223 -0.543 0.000 2.017 462 L HA -0.092 4.246 4.340 -0.002 0.000 0.208 462 L C 2.279 178.855 176.870 -0.489 0.000 1.073 462 L CA 1.309 55.717 54.840 -0.720 0.000 0.745 462 L CB -0.740 40.887 42.059 -0.721 0.000 0.894 462 L HN 0.033 nan 8.230 nan 0.000 0.432 463 V N 0.032 119.655 119.914 -0.485 0.000 2.278 463 V HA -0.397 3.721 4.120 -0.002 0.000 0.251 463 V C 2.624 178.488 176.094 -0.384 0.000 1.062 463 V CA 2.348 64.397 62.300 -0.417 0.000 1.038 463 V CB -0.775 30.795 31.823 -0.420 0.000 0.646 463 V HN 0.483 nan 8.190 nan 0.000 0.447 464 K N -0.295 119.871 120.400 -0.390 0.000 2.152 464 K HA -0.207 4.112 4.320 -0.002 0.000 0.206 464 K C 2.118 178.569 176.600 -0.249 0.000 1.048 464 K CA 1.488 57.603 56.287 -0.288 0.000 0.933 464 K CB -0.189 32.165 32.500 -0.244 0.000 0.721 464 K HN 0.437 nan 8.250 nan 0.000 0.447 465 K N 0.225 120.397 120.400 -0.380 0.000 2.365 465 K HA 0.055 4.373 4.320 -0.002 0.000 0.197 465 K C 1.672 178.118 176.600 -0.256 0.000 1.042 465 K CA 0.388 56.379 56.287 -0.494 0.000 0.987 465 K CB 0.296 32.054 32.500 -1.236 0.000 0.779 465 K HN 0.057 nan 8.250 nan 0.000 0.484 466 L N 0.155 121.271 121.223 -0.179 0.000 2.298 466 L HA 0.078 4.416 4.340 -0.002 0.000 0.209 466 L C 0.936 177.766 176.870 -0.066 0.000 1.084 466 L CA 0.337 55.163 54.840 -0.024 0.000 0.816 466 L CB 0.212 42.260 42.059 -0.018 0.000 0.967 466 L HN 0.072 nan 8.230 nan 0.000 0.460 467 L N 1.082 122.183 121.223 -0.202 0.000 2.998 467 L HA 0.187 4.526 4.340 -0.002 0.000 0.234 467 L C -0.515 176.435 176.870 0.133 0.000 1.350 467 L CA -0.357 54.292 54.840 -0.319 0.000 1.202 467 L CB 0.020 41.824 42.059 -0.424 0.000 1.583 467 L HN -0.066 nan 8.230 nan 0.000 0.456 468 V N 0.019 120.096 119.914 0.271 0.000 2.427 468 V HA 0.116 4.235 4.120 -0.002 0.000 0.286 468 V C 1.220 177.550 176.094 0.393 0.000 1.034 468 V CA -0.234 62.233 62.300 0.278 0.000 0.893 468 V CB 2.328 34.254 31.823 0.170 0.000 0.982 468 V HN 0.134 nan 8.190 nan 0.000 0.452 469 V N 2.359 122.440 119.914 0.278 0.000 2.453 469 V HA -0.065 4.053 4.120 -0.002 0.000 0.247 469 V C 1.101 177.221 176.094 0.044 0.000 1.048 469 V CA 1.356 63.739 62.300 0.140 0.000 1.049 469 V CB -0.215 31.649 31.823 0.070 0.000 0.672 469 V HN 1.000 nan 8.190 nan 0.000 0.457 470 D N 0.742 121.178 120.400 0.060 0.000 2.346 470 D HA 0.068 4.706 4.640 -0.002 0.000 0.260 470 D C -1.363 174.962 176.300 0.042 0.000 1.252 470 D CA -2.173 51.838 54.000 0.019 0.000 0.895 470 D CB 1.571 42.379 40.800 0.012 0.000 1.097 470 D HN 0.158 nan 8.370 nan 0.000 0.489 471 P HA -0.117 nan 4.420 nan 0.000 0.222 471 P C 0.820 178.154 177.300 0.057 0.000 1.147 471 P CA 0.956 64.100 63.100 0.073 0.000 0.790 471 P CB 0.356 32.090 31.700 0.058 0.000 0.780 472 K N -0.262 120.041 120.400 -0.163 0.000 2.217 472 K HA 0.077 4.395 4.320 -0.002 0.000 0.202 472 K C 2.078 178.671 176.600 -0.011 0.000 1.051 472 K CA 1.178 57.260 56.287 -0.342 0.000 0.952 472 K CB -0.244 31.945 32.500 -0.518 0.000 0.736 472 K HN 0.058 nan 8.250 nan 0.000 0.453 473 A N 1.354 124.200 122.820 0.044 0.000 2.132 473 A HA -0.005 4.314 4.320 -0.002 0.000 0.213 473 A C 1.049 178.756 177.584 0.205 0.000 1.154 473 A CA -0.068 52.038 52.037 0.116 0.000 0.753 473 A CB -0.110 18.941 19.000 0.086 0.000 0.826 473 A HN 0.126 nan 8.150 nan 0.000 0.469 474 R N -0.426 120.207 120.500 0.222 0.000 2.679 474 R HA 0.161 4.500 4.340 -0.002 0.000 0.268 474 R C -0.984 175.547 176.300 0.384 0.000 1.044 474 R CA -0.415 55.856 56.100 0.286 0.000 1.105 474 R CB 0.023 30.497 30.300 0.291 0.000 0.989 474 R HN 0.174 nan 8.270 nan 0.000 0.447 475 F N 2.404 122.439 119.950 0.141 0.000 2.607 475 F HA -0.040 4.486 4.527 -0.002 0.000 0.374 475 F C 1.104 176.993 175.800 0.149 0.000 1.104 475 F CA 0.375 58.456 58.000 0.136 0.000 1.296 475 F CB 0.512 39.585 39.000 0.122 0.000 1.085 475 F HN 0.561 nan 8.300 nan 0.000 0.584 476 T N -0.926 113.724 114.554 0.159 0.000 2.788 476 T HA 0.210 4.558 4.350 -0.002 0.000 0.280 476 T C 1.408 176.172 174.700 0.107 0.000 0.984 476 T CA 0.014 62.189 62.100 0.126 0.000 0.972 476 T CB 0.863 69.761 68.868 0.050 0.000 1.039 476 T HN 0.657 nan 8.240 nan 0.000 0.530 477 T N -1.483 113.130 114.554 0.098 0.000 2.867 477 T HA -0.091 4.258 4.350 -0.002 0.000 0.268 477 T C 1.557 176.266 174.700 0.015 0.000 1.057 477 T CA 1.228 63.352 62.100 0.040 0.000 1.136 477 T CB -0.593 68.252 68.868 -0.038 0.000 0.874 477 T HN 0.660 nan 8.240 nan 0.000 0.466 478 E N 1.573 121.771 120.200 -0.004 0.000 2.051 478 E HA -0.067 4.281 4.350 -0.002 0.000 0.192 478 E C 2.370 178.934 176.600 -0.060 0.000 0.991 478 E CA 1.384 57.772 56.400 -0.021 0.000 0.799 478 E CB -0.265 29.419 29.700 -0.028 0.000 0.748 478 E HN 0.701 nan 8.360 nan 0.000 0.449 479 E N 0.110 120.206 120.200 -0.174 0.000 2.110 479 E HA -0.160 4.188 4.350 -0.002 0.000 0.193 479 E C 2.037 178.490 176.600 -0.245 0.000 0.988 479 E CA 0.903 57.035 56.400 -0.446 0.000 0.804 479 E CB -0.156 28.883 29.700 -1.101 0.000 0.745 479 E HN 0.271 nan 8.360 nan 0.000 0.458 480 A N 1.124 123.981 122.820 0.062 0.000 1.902 480 A HA -0.149 4.170 4.320 -0.002 0.000 0.217 480 A C 2.161 179.933 177.584 0.314 0.000 1.181 480 A CA 1.045 53.310 52.037 0.379 0.000 0.623 480 A CB -0.576 18.649 19.000 0.375 0.000 0.818 480 A HN 0.136 nan 8.150 nan 0.000 0.443 481 L N -1.149 120.182 121.223 0.180 0.000 2.201 481 L HA -0.088 4.251 4.340 -0.002 0.000 0.212 481 L C 2.493 179.471 176.870 0.180 0.000 1.105 481 L CA 0.870 55.819 54.840 0.181 0.000 0.775 481 L CB -0.276 41.848 42.059 0.109 0.000 0.913 481 L HN 0.312 nan 8.230 nan 0.000 0.440 482 R N -1.660 118.926 120.500 0.144 0.000 2.313 482 R HA 0.012 4.350 4.340 -0.002 0.000 0.199 482 R C 0.691 177.107 176.300 0.194 0.000 0.958 482 R CA -0.122 56.052 56.100 0.123 0.000 1.047 482 R CB -0.188 30.141 30.300 0.049 0.000 0.955 482 R HN 0.303 nan 8.270 nan 0.000 0.481 483 H N 1.467 120.665 119.070 0.214 0.000 2.732 483 H HA 0.039 4.593 4.556 -0.003 0.000 0.351 483 H C -1.727 173.736 175.328 0.225 0.000 1.090 483 H CA -1.601 54.615 56.048 0.280 0.000 1.431 483 H CB 1.651 31.659 29.762 0.411 0.000 1.447 483 H HN -0.217 nan 8.280 nan 0.000 0.582 484 P HA -0.226 nan 4.420 nan 0.000 0.219 484 P C 1.311 178.747 177.300 0.226 0.000 1.158 484 P CA 1.634 64.726 63.100 -0.013 0.000 0.895 484 P CB -0.241 31.370 31.700 -0.150 0.000 0.792 485 W N -0.094 121.380 121.300 0.290 0.000 2.350 485 W HA -0.119 4.539 4.660 -0.002 0.000 0.289 485 W C 1.630 178.244 176.519 0.158 0.000 1.215 485 W CA 1.440 58.928 57.345 0.238 0.000 1.236 485 W CB -0.787 28.837 29.460 0.274 0.000 1.130 485 W HN -0.123 nan 8.180 nan 0.000 0.541 486 L N 0.561 121.916 121.223 0.220 0.000 2.607 486 L HA 0.087 4.425 4.340 -0.002 0.000 0.228 486 L C 0.876 177.700 176.870 -0.075 0.000 1.123 486 L CA 0.045 54.877 54.840 -0.014 0.000 0.890 486 L CB -0.464 41.694 42.059 0.166 0.000 1.103 486 L HN -0.297 nan 8.230 nan 0.000 0.468 487 Q N 1.429 121.221 119.800 -0.014 0.000 3.026 487 Q HA 0.128 4.467 4.340 -0.002 0.000 0.258 487 Q C -0.647 175.302 176.000 -0.085 0.000 1.388 487 Q CA 0.320 56.100 55.803 -0.038 0.000 1.000 487 Q CB -0.283 28.457 28.738 0.003 0.000 1.634 487 Q HN 0.070 nan 8.270 nan 0.000 0.571 488 D N 1.072 121.378 120.400 -0.158 0.000 2.358 488 D HA 0.100 4.739 4.640 -0.002 0.000 0.253 488 D C 0.271 176.468 176.300 -0.171 0.000 1.288 488 D CA -0.285 53.612 54.000 -0.173 0.000 0.950 488 D CB 0.915 41.562 40.800 -0.256 0.000 1.197 488 D HN -0.023 nan 8.370 nan 0.000 0.550 489 E N 1.717 121.852 120.200 -0.109 0.000 2.208 489 E HA -0.091 4.258 4.350 -0.002 0.000 0.193 489 E C 0.720 177.273 176.600 -0.078 0.000 0.988 489 E CA 0.655 57.004 56.400 -0.085 0.000 0.828 489 E CB 0.443 30.113 29.700 -0.050 0.000 0.763 489 E HN 0.543 nan 8.360 nan 0.000 0.478 490 D N 0.185 120.537 120.400 -0.081 0.000 2.117 490 D HA -0.142 4.497 4.640 -0.002 0.000 0.198 490 D C 1.839 178.092 176.300 -0.078 0.000 0.982 490 D CA 0.638 54.598 54.000 -0.067 0.000 0.828 490 D CB -0.225 40.537 40.800 -0.063 0.000 0.967 490 D HN 0.139 nan 8.370 nan 0.000 0.464 491 M N 0.888 120.409 119.600 -0.131 0.000 2.117 491 M HA -0.168 4.311 4.480 -0.002 0.000 0.262 491 M C 1.602 177.826 176.300 -0.126 0.000 1.065 491 M CA 1.580 56.788 55.300 -0.154 0.000 1.114 491 M CB -0.235 32.204 32.600 -0.268 0.000 1.361 491 M HN -0.140 nan 8.290 nan 0.000 0.408 492 K N -0.547 119.739 120.400 -0.190 0.000 2.097 492 K HA -0.162 4.157 4.320 -0.002 0.000 0.205 492 K C 2.179 178.817 176.600 0.062 0.000 1.050 492 K CA 1.375 57.590 56.287 -0.120 0.000 0.938 492 K CB -0.227 32.166 32.500 -0.178 0.000 0.718 492 K HN 0.352 nan 8.250 nan 0.000 0.442 493 R N 1.427 121.933 120.500 0.011 0.000 2.083 493 R HA -0.197 4.142 4.340 -0.002 0.000 0.237 493 R C 2.141 178.463 176.300 0.036 0.000 1.137 493 R CA 1.763 57.876 56.100 0.021 0.000 0.951 493 R CB -0.042 30.256 30.300 -0.004 0.000 0.851 493 R HN -0.142 nan 8.270 nan 0.000 0.434 494 K N 0.184 120.608 120.400 0.041 0.000 2.103 494 K HA -0.190 4.129 4.320 -0.002 0.000 0.207 494 K C 1.714 178.383 176.600 0.115 0.000 1.048 494 K CA 1.822 58.144 56.287 0.058 0.000 0.930 494 K CB -0.593 31.935 32.500 0.047 0.000 0.716 494 K HN 0.314 nan 8.250 nan 0.000 0.444 495 F N 0.717 120.688 119.950 0.036 0.000 2.113 495 F HA -0.201 4.325 4.527 -0.002 0.000 0.297 495 F C 2.014 177.850 175.800 0.060 0.000 1.103 495 F CA 1.227 59.280 58.000 0.087 0.000 1.248 495 F CB -0.099 39.020 39.000 0.198 0.000 0.999 495 F HN 0.043 nan 8.300 nan 0.000 0.475 496 Q N 0.697 120.423 119.800 -0.123 0.000 2.135 496 Q HA -0.208 4.130 4.340 -0.002 0.000 0.204 496 Q C 1.790 177.675 176.000 -0.191 0.000 0.981 496 Q CA 1.780 57.440 55.803 -0.237 0.000 0.856 496 Q CB -0.730 27.973 28.738 -0.057 0.000 0.902 496 Q HN 0.515 nan 8.270 nan 0.000 0.425 497 D N 0.335 120.676 120.400 -0.099 0.000 2.097 497 D HA -0.097 4.542 4.640 -0.002 0.000 0.195 497 D C 2.144 178.389 176.300 -0.092 0.000 0.989 497 D CA 0.706 54.663 54.000 -0.072 0.000 0.827 497 D CB -0.235 40.547 40.800 -0.030 0.000 0.966 497 D HN 0.191 nan 8.370 nan 0.000 0.456 498 L N 0.236 121.402 121.223 -0.095 0.000 2.083 498 L HA -0.123 4.216 4.340 -0.002 0.000 0.209 498 L C 2.558 179.341 176.870 -0.144 0.000 1.083 498 L CA 0.527 55.320 54.840 -0.078 0.000 0.752 498 L CB -0.262 41.794 42.059 -0.004 0.000 0.899 498 L HN 0.058 nan 8.230 nan 0.000 0.433 499 L N -1.055 119.993 121.223 -0.290 0.000 2.017 499 L HA -0.228 4.111 4.340 -0.002 0.000 0.208 499 L C 2.747 179.509 176.870 -0.180 0.000 1.073 499 L CA 1.292 55.952 54.840 -0.300 0.000 0.745 499 L CB -0.378 41.392 42.059 -0.482 0.000 0.894 499 L HN 0.235 nan 8.230 nan 0.000 0.432 500 S N -0.535 115.072 115.700 -0.156 0.000 2.353 500 S HA -0.275 4.194 4.470 -0.002 0.000 0.222 500 S C 1.806 176.362 174.600 -0.073 0.000 1.035 500 S CA 1.687 59.827 58.200 -0.100 0.000 1.025 500 S CB -0.333 62.818 63.200 -0.082 0.000 0.902 500 S HN 0.467 nan 8.310 nan 0.000 0.440 501 E N 1.033 121.194 120.200 -0.065 0.000 2.147 501 E HA -0.286 4.062 4.350 -0.002 0.000 0.199 501 E C 1.800 178.376 176.600 -0.040 0.000 1.005 501 E CA 1.542 57.917 56.400 -0.043 0.000 0.810 501 E CB -0.147 29.533 29.700 -0.033 0.000 0.736 501 E HN 0.422 nan 8.360 nan 0.000 0.460 502 E N -0.149 120.019 120.200 -0.054 0.000 2.347 502 E HA -0.067 4.281 4.350 -0.002 0.000 0.196 502 E C 1.052 177.626 176.600 -0.043 0.000 1.008 502 E CA 0.858 57.231 56.400 -0.045 0.000 0.852 502 E CB 0.203 29.869 29.700 -0.057 0.000 0.783 502 E HN 0.233 nan 8.360 nan 0.000 0.505 503 N N -0.078 118.591 118.700 -0.050 0.000 2.210 503 N HA 0.058 4.796 4.740 -0.002 0.000 0.203 503 N C -0.513 174.975 175.510 -0.036 0.000 1.175 503 N CA 0.084 53.105 53.050 -0.048 0.000 0.894 503 N CB 0.579 39.026 38.487 -0.066 0.000 1.041 503 N HN 0.096 nan 8.380 nan 0.000 0.506 507 A N 1.477 124.292 122.820 -0.008 0.000 2.507 507 A HA 0.614 4.932 4.320 -0.002 0.000 0.235 507 A C -0.333 177.246 177.584 -0.008 0.000 1.070 507 A CA -0.097 51.935 52.037 -0.008 0.000 0.768 507 A CB -0.356 18.640 19.000 -0.006 0.000 1.011 507 A HN 0.886 nan 8.150 nan 0.000 0.502 508 L N 1.497 122.716 121.223 -0.008 0.000 2.381 508 L HA 0.500 4.838 4.340 -0.002 0.000 0.268 508 L C -2.184 174.682 176.870 -0.006 0.000 0.997 508 L CA -1.309 53.527 54.840 -0.007 0.000 0.818 508 L CB 1.227 43.281 42.059 -0.008 0.000 1.310 508 L HN 0.445 nan 8.230 nan 0.000 0.416 509 P HA 0.203 nan 4.420 nan 0.000 0.265 509 P C -0.548 176.750 177.300 -0.004 0.000 1.222 509 P CA -0.035 63.062 63.100 -0.004 0.000 0.767 509 P CB 0.410 32.108 31.700 -0.003 0.000 0.801 510 Q N 0.000 119.798 119.800 -0.004 0.000 2.315 510 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 510 Q CA 0.000 55.801 55.803 -0.004 0.000 1.022 510 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 510 Q HN 0.000 nan 8.270 nan 0.000 0.481