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 2gja_1_A DATA FIRST_RESID 215 DATA SEQUENCE HGMKVVIAGR PNAGKSSLLN ALAGREAAIV TDIAGTTRDV LREHIHIDGM DATA SEQUENCE PLHIIDTAGL REASDEVERI GIERAWQEIE QADRVLFMVD GTTTDAVDPA DATA SEQUENCE EIWPEFIARL PAKLPITVVR NKADITGETL GMSEVNGHAL IRLSARTGEG DATA SEQUENCE VDVLRNHLKQ SMGFDTNM 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 215 H HA 0.000 nan 4.556 nan 0.000 0.296 215 H C 0.000 175.259 175.328 -0.115 0.000 0.993 215 H CA 0.000 56.012 56.048 -0.060 0.000 1.023 215 H CB 0.000 29.762 29.762 0.001 0.000 1.292 216 G N 0.990 109.635 108.800 -0.258 0.000 2.619 216 G HA2 -0.050 3.911 3.960 0.002 0.000 0.686 216 G HA3 -0.050 3.911 3.960 0.002 0.000 0.686 216 G C -0.885 173.937 174.900 -0.129 0.000 1.256 216 G CA -0.431 44.479 45.100 -0.316 0.000 0.826 216 G HN 0.334 nan 8.290 nan 0.000 0.619 217 M N 0.030 119.590 119.600 -0.066 0.000 2.163 217 M HA 0.370 4.852 4.480 0.002 0.000 0.305 217 M C 0.735 177.097 176.300 0.102 0.000 1.166 217 M CA 0.149 55.459 55.300 0.017 0.000 1.132 217 M CB 0.719 33.341 32.600 0.037 0.000 1.413 217 M HN 0.503 nan 8.290 nan 0.000 0.478 218 K N 1.027 121.475 120.400 0.081 0.000 2.265 218 K HA 0.548 4.869 4.320 0.002 0.000 0.267 218 K C -1.338 175.294 176.600 0.053 0.000 0.994 218 K CA -0.498 55.842 56.287 0.089 0.000 0.860 218 K CB 1.642 34.165 32.500 0.039 0.000 1.099 218 K HN 0.346 nan 8.250 nan 0.000 0.448 219 V N 3.970 123.917 119.914 0.054 0.000 2.384 219 V HA 0.253 4.374 4.120 0.002 0.000 0.287 219 V C -0.212 175.905 176.094 0.037 0.000 1.020 219 V CA -0.923 61.400 62.300 0.039 0.000 0.850 219 V CB 1.622 33.463 31.823 0.030 0.000 0.987 219 V HN 0.442 nan 8.190 nan 0.000 0.436 220 V N 6.552 126.485 119.914 0.032 0.000 2.427 220 V HA 0.489 4.611 4.120 0.002 0.000 0.286 220 V C -0.028 176.087 176.094 0.035 0.000 1.034 220 V CA -0.456 61.856 62.300 0.020 0.000 0.893 220 V CB 1.844 33.665 31.823 -0.005 0.000 0.982 220 V HN 0.667 nan 8.190 nan 0.000 0.452 221 I N 4.348 124.934 120.570 0.027 0.000 2.336 221 I HA 0.744 4.915 4.170 0.002 0.000 0.292 221 I C 0.304 176.437 176.117 0.026 0.000 0.991 221 I CA -0.044 61.279 61.300 0.037 0.000 1.227 221 I CB 1.421 39.435 38.000 0.024 0.000 1.366 221 I HN 0.724 nan 8.210 nan 0.000 0.466 222 A N 4.466 127.321 122.820 0.058 0.000 2.556 222 A HA 1.020 5.341 4.320 0.002 0.000 0.294 222 A C -0.308 177.298 177.584 0.038 0.000 1.091 222 A CA -0.209 51.844 52.037 0.026 0.000 0.704 222 A CB 1.982 21.004 19.000 0.038 0.000 1.300 222 A HN 0.933 nan 8.150 nan 0.000 0.406 223 G N 0.211 109.008 108.800 -0.004 0.000 2.343 223 G HA2 0.429 4.390 3.960 0.002 0.000 0.289 223 G HA3 0.429 4.390 3.960 0.002 0.000 0.289 223 G C -1.424 173.564 174.900 0.147 0.000 1.295 223 G CA -1.076 44.078 45.100 0.091 0.000 0.869 223 G HN 0.705 nan 8.290 nan 0.000 0.522 224 R N 0.191 120.776 120.500 0.142 0.000 2.679 224 R HA 0.412 4.753 4.340 0.002 0.000 0.269 224 R C -2.229 174.080 176.300 0.015 0.000 1.076 224 R CA -1.481 54.651 56.100 0.053 0.000 1.160 224 R CB -0.269 29.991 30.300 -0.068 0.000 1.054 224 R HN 0.262 nan 8.270 nan 0.000 0.507 225 P HA 0.019 nan 4.420 nan 0.000 0.268 225 P C -0.122 177.166 177.300 -0.020 0.000 1.208 225 P CA 0.219 63.318 63.100 -0.001 0.000 0.777 225 P CB 0.385 32.085 31.700 -0.000 0.000 0.875 226 N N -0.144 118.545 118.700 -0.018 0.000 2.778 226 N HA -0.232 4.509 4.740 0.002 0.000 0.249 226 N C 0.896 176.383 175.510 -0.037 0.000 1.069 226 N CA 1.263 54.298 53.050 -0.026 0.000 0.831 226 N CB -1.590 36.881 38.487 -0.027 0.000 1.142 226 N HN 0.500 nan 8.380 nan 0.000 0.573 227 A N -0.108 122.687 122.820 -0.043 0.000 2.066 227 A HA 0.395 4.717 4.320 0.002 0.000 0.218 227 A C 1.782 179.332 177.584 -0.056 0.000 1.157 227 A CA 2.020 54.019 52.037 -0.063 0.000 0.670 227 A CB -0.201 18.751 19.000 -0.081 0.000 0.804 227 A HN 1.311 nan 8.150 nan 0.000 0.453 228 G N -1.184 107.593 108.800 -0.038 0.000 2.141 228 G HA2 -0.176 3.785 3.960 0.002 0.000 0.164 228 G HA3 -0.176 3.785 3.960 0.002 0.000 0.164 228 G C 0.693 175.579 174.900 -0.024 0.000 1.009 228 G CA 0.467 45.548 45.100 -0.031 0.000 0.677 228 G HN 0.453 nan 8.290 nan 0.000 0.508 229 K N 0.428 120.815 120.400 -0.020 0.000 2.025 229 K HA 0.000 4.322 4.320 0.002 0.000 0.207 229 K C 2.551 179.148 176.600 -0.005 0.000 1.049 229 K CA 1.650 57.930 56.287 -0.011 0.000 0.933 229 K CB -0.202 32.294 32.500 -0.007 0.000 0.714 229 K HN 0.284 nan 8.250 nan 0.000 0.438 230 S N 0.849 116.547 115.700 -0.004 0.000 2.402 230 S HA -0.070 4.401 4.470 0.002 0.000 0.229 230 S C 2.064 176.663 174.600 -0.001 0.000 1.021 230 S CA 1.062 59.262 58.200 0.000 0.000 0.974 230 S CB -0.078 63.123 63.200 0.001 0.000 0.800 230 S HN 0.204 nan 8.310 nan 0.000 0.484 231 S N 1.759 117.456 115.700 -0.005 0.000 2.368 231 S HA -0.053 4.419 4.470 0.002 0.000 0.225 231 S C 1.786 176.383 174.600 -0.004 0.000 1.030 231 S CA 0.889 59.085 58.200 -0.006 0.000 0.999 231 S CB -0.400 62.794 63.200 -0.010 0.000 0.844 231 S HN 0.319 nan 8.310 nan 0.000 0.459 232 L N 1.537 122.757 121.223 -0.006 0.000 2.027 232 L HA 0.041 4.382 4.340 0.002 0.000 0.206 232 L C 2.089 178.961 176.870 0.003 0.000 1.074 232 L CA 1.317 56.156 54.840 -0.002 0.000 0.745 232 L CB -0.783 41.274 42.059 -0.003 0.000 0.898 232 L HN 0.274 nan 8.230 nan 0.000 0.433 233 L N -0.073 121.153 121.223 0.004 0.000 1.990 233 L HA -0.308 4.034 4.340 0.002 0.000 0.213 233 L C 2.145 179.019 176.870 0.007 0.000 1.072 233 L CA 2.355 57.200 54.840 0.008 0.000 0.755 233 L CB -0.855 41.210 42.059 0.010 0.000 0.889 233 L HN 0.456 nan 8.230 nan 0.000 0.432 234 N N -0.848 117.856 118.700 0.006 0.000 2.120 234 N HA -0.181 4.561 4.740 0.002 0.000 0.188 234 N C 1.830 177.343 175.510 0.005 0.000 1.024 234 N CA 0.993 54.047 53.050 0.006 0.000 0.852 234 N CB -0.284 38.206 38.487 0.005 0.000 1.003 234 N HN 0.543 nan 8.380 nan 0.000 0.424 235 A N 1.370 124.192 122.820 0.003 0.000 1.902 235 A HA -0.088 4.233 4.320 0.002 0.000 0.217 235 A C 2.154 179.740 177.584 0.004 0.000 1.181 235 A CA 1.053 53.092 52.037 0.003 0.000 0.623 235 A CB -0.678 18.322 19.000 0.001 0.000 0.818 235 A HN 0.163 nan 8.150 nan 0.000 0.443 236 L N -1.035 120.190 121.223 0.003 0.000 2.093 236 L HA -0.122 4.220 4.340 0.002 0.000 0.208 236 L C 2.893 179.761 176.870 -0.002 0.000 1.085 236 L CA 0.996 55.836 54.840 0.000 0.000 0.755 236 L CB -0.356 41.702 42.059 -0.002 0.000 0.904 236 L HN 0.425 nan 8.230 nan 0.000 0.435 237 A N -0.433 122.388 122.820 0.002 0.000 2.123 237 A HA 0.202 4.524 4.320 0.002 0.000 0.214 237 A C 1.727 179.318 177.584 0.012 0.000 1.152 237 A CA 0.706 52.747 52.037 0.006 0.000 0.728 237 A CB -0.537 18.471 19.000 0.013 0.000 0.814 237 A HN 0.483 nan 8.150 nan 0.000 0.464 238 G N -0.867 107.939 108.800 0.010 0.000 2.273 238 G HA2 -0.267 3.694 3.960 0.002 0.000 0.280 238 G HA3 -0.267 3.694 3.960 0.002 0.000 0.280 238 G C 0.124 175.032 174.900 0.013 0.000 1.047 238 G CA 0.861 45.967 45.100 0.011 0.000 0.869 238 G HN 0.833 nan 8.290 nan 0.000 0.502 239 R N -1.160 119.347 120.500 0.012 0.000 2.664 239 R HA 0.355 4.696 4.340 0.002 0.000 0.266 239 R C -0.949 175.358 176.300 0.012 0.000 1.046 239 R CA -0.899 55.209 56.100 0.014 0.000 0.885 239 R CB 0.736 31.047 30.300 0.019 0.000 1.254 239 R HN 0.012 nan 8.270 nan 0.000 0.465 240 E N 2.385 122.592 120.200 0.011 0.000 2.110 240 E HA 0.128 4.480 4.350 0.002 0.000 0.300 240 E C 0.334 176.941 176.600 0.012 0.000 1.278 240 E CA 0.097 56.503 56.400 0.010 0.000 1.365 240 E CB 1.006 30.711 29.700 0.008 0.000 1.283 240 E HN 0.642 nan 8.360 nan 0.000 0.490 241 A N 1.086 123.914 122.820 0.014 0.000 1.897 241 A HA 0.138 4.459 4.320 0.002 0.000 0.215 241 A C 1.255 178.848 177.584 0.014 0.000 1.181 241 A CA 1.217 53.264 52.037 0.017 0.000 0.620 241 A CB 0.272 19.285 19.000 0.020 0.000 0.821 241 A HN 0.388 nan 8.150 nan 0.000 0.443 242 A N -0.739 122.088 122.820 0.012 0.000 2.340 242 A HA 0.659 4.981 4.320 0.002 0.000 0.331 242 A C -0.284 177.305 177.584 0.007 0.000 1.140 242 A CA -0.656 51.387 52.037 0.010 0.000 0.801 242 A CB 0.447 19.453 19.000 0.009 0.000 1.234 242 A HN 0.288 nan 8.150 nan 0.000 0.469 243 I N 1.615 122.189 120.570 0.007 0.000 2.556 243 I HA 0.207 4.379 4.170 0.002 0.000 0.284 243 I C -0.465 175.654 176.117 0.003 0.000 1.114 243 I CA 0.151 61.454 61.300 0.005 0.000 1.418 243 I CB 1.040 39.044 38.000 0.006 0.000 1.394 243 I HN 0.257 nan 8.210 nan 0.000 0.552 244 V N 5.539 125.453 119.914 0.002 0.000 2.448 244 V HA 0.589 4.710 4.120 0.002 0.000 0.295 244 V C 0.124 176.217 176.094 -0.002 0.000 1.025 244 V CA -0.312 61.987 62.300 -0.001 0.000 0.859 244 V CB 1.841 33.662 31.823 -0.002 0.000 0.988 244 V HN 0.942 nan 8.190 nan 0.000 0.431 245 T N -0.311 114.241 114.554 -0.003 0.000 2.812 245 T HA 0.364 4.716 4.350 0.002 0.000 0.294 245 T C 0.072 174.769 174.700 -0.006 0.000 1.159 245 T CA -0.220 61.878 62.100 -0.004 0.000 1.008 245 T CB 1.920 70.787 68.868 -0.002 0.000 1.289 245 T HN 0.595 nan 8.240 nan 0.000 0.514 246 D N 0.042 120.438 120.400 -0.007 0.000 2.328 246 D HA 0.120 4.761 4.640 0.002 0.000 0.226 246 D C 0.343 176.637 176.300 -0.009 0.000 1.066 246 D CA -0.234 53.760 54.000 -0.010 0.000 0.861 246 D CB -0.597 40.197 40.800 -0.011 0.000 0.912 246 D HN 0.647 nan 8.370 nan 0.000 0.521 247 I N 1.238 121.805 120.570 -0.006 0.000 2.312 247 I HA 0.310 4.482 4.170 0.002 0.000 0.291 247 I C 0.702 176.817 176.117 -0.003 0.000 1.031 247 I CA -0.986 60.312 61.300 -0.004 0.000 1.293 247 I CB 1.220 39.219 38.000 -0.001 0.000 1.403 247 I HN -0.061 nan 8.210 nan 0.000 0.484 248 A N 4.980 127.797 122.820 -0.004 0.000 2.540 248 A HA 0.431 4.753 4.320 0.002 0.000 0.239 248 A C 1.243 178.830 177.584 0.005 0.000 1.061 248 A CA 0.564 52.600 52.037 -0.002 0.000 0.758 248 A CB -0.289 18.708 19.000 -0.005 0.000 0.991 248 A HN 1.277 nan 8.150 nan 0.000 0.502 249 G N 2.081 110.887 108.800 0.010 0.000 2.149 249 G HA2 -0.211 3.751 3.960 0.002 0.000 0.235 249 G HA3 -0.211 3.751 3.960 0.002 0.000 0.235 249 G C 0.682 175.589 174.900 0.013 0.000 1.018 249 G CA 0.733 45.843 45.100 0.016 0.000 0.728 249 G HN 0.980 nan 8.290 nan 0.000 0.508 250 T N 0.509 115.069 114.554 0.009 0.000 2.698 250 T HA 0.060 4.411 4.350 0.002 0.000 0.260 250 T C 1.591 176.297 174.700 0.010 0.000 1.044 250 T CA 1.763 63.868 62.100 0.008 0.000 1.149 250 T CB -0.074 68.797 68.868 0.004 0.000 0.864 250 T HN 0.497 nan 8.240 nan 0.000 0.419 251 T N 2.240 116.800 114.554 0.010 0.000 2.851 251 T HA 0.383 4.734 4.350 0.002 0.000 0.298 251 T C 0.705 175.415 174.700 0.017 0.000 0.977 251 T CA -0.114 61.993 62.100 0.012 0.000 1.126 251 T CB 1.517 70.391 68.868 0.010 0.000 0.916 251 T HN 0.164 nan 8.240 nan 0.000 0.529 252 R N 0.756 121.267 120.500 0.017 0.000 2.610 252 R HA 0.198 4.539 4.340 0.002 0.000 0.171 252 R C 0.148 176.460 176.300 0.021 0.000 0.892 252 R CA -0.225 55.888 56.100 0.022 0.000 1.086 252 R CB 0.062 30.376 30.300 0.023 0.000 1.320 252 R HN 0.511 nan 8.270 nan 0.000 0.582 253 D N 1.514 121.924 120.400 0.017 0.000 2.449 253 D HA 0.013 4.654 4.640 0.002 0.000 0.236 253 D C -0.199 176.108 176.300 0.013 0.000 1.149 253 D CA 0.376 54.386 54.000 0.015 0.000 0.878 253 D CB 1.117 41.925 40.800 0.013 0.000 1.198 253 D HN -0.183 nan 8.370 nan 0.000 0.446 254 V N 3.193 123.113 119.914 0.011 0.000 2.585 254 V HA 0.056 4.177 4.120 0.002 0.000 0.296 254 V C 0.599 176.698 176.094 0.009 0.000 1.035 254 V CA 0.076 62.380 62.300 0.007 0.000 1.084 254 V CB 0.382 32.207 31.823 0.003 0.000 0.953 254 V HN 0.235 nan 8.190 nan 0.000 0.483 255 L N 6.890 128.120 121.223 0.011 0.000 2.329 255 L HA 0.711 5.052 4.340 0.002 0.000 0.279 255 L C -0.063 176.820 176.870 0.022 0.000 1.014 255 L CA -0.717 54.133 54.840 0.016 0.000 0.814 255 L CB 1.680 43.748 42.059 0.016 0.000 1.257 255 L HN 0.625 nan 8.230 nan 0.000 0.424 256 R N 2.010 122.528 120.500 0.031 0.000 2.621 256 R HA 0.649 4.991 4.340 0.002 0.000 0.292 256 R C -1.299 175.044 176.300 0.072 0.000 0.969 256 R CA -0.970 55.160 56.100 0.050 0.000 0.887 256 R CB 2.516 32.843 30.300 0.045 0.000 1.180 256 R HN 0.396 nan 8.270 nan 0.000 0.450 257 E N 1.718 121.969 120.200 0.086 0.000 2.222 257 E HA 0.181 4.533 4.350 0.002 0.000 0.267 257 E C -1.351 175.326 176.600 0.128 0.000 0.884 257 E CA -0.878 55.577 56.400 0.091 0.000 0.764 257 E CB 2.343 32.071 29.700 0.046 0.000 1.169 257 E HN 0.500 nan 8.360 nan 0.000 0.413 258 H N 2.583 121.679 119.070 0.044 0.000 2.517 258 H HA 0.506 5.065 4.556 0.004 0.000 0.317 258 H C -0.215 175.060 175.328 -0.087 0.000 1.080 258 H CA -0.409 55.612 56.048 -0.045 0.000 1.301 258 H CB 0.312 30.055 29.762 -0.032 0.000 1.425 258 H HN 0.528 nan 8.280 nan 0.000 0.471 259 I N 0.987 121.172 120.570 -0.641 0.000 3.206 259 I HA 0.539 4.711 4.170 0.002 0.000 0.313 259 I C -1.093 174.624 176.117 -0.667 0.000 1.103 259 I CA -0.983 60.076 61.300 -0.402 0.000 0.985 259 I CB 2.693 40.586 38.000 -0.180 0.000 1.240 259 I HN 0.507 nan 8.210 nan 0.000 0.464 260 H N 2.687 121.654 119.070 -0.172 0.000 2.679 260 H HA 0.592 5.149 4.556 0.002 0.000 0.360 260 H C -1.270 174.019 175.328 -0.065 0.000 1.105 260 H CA -0.490 55.493 56.048 -0.108 0.000 1.196 260 H CB 2.709 32.444 29.762 -0.045 0.000 1.636 260 H HN 0.482 nan 8.280 nan 0.000 0.531 261 I N 2.882 123.481 120.570 0.048 0.000 2.420 261 I HA 0.048 4.219 4.170 0.002 0.000 0.282 261 I C -0.335 175.802 176.117 0.033 0.000 1.019 261 I CA -0.477 60.838 61.300 0.025 0.000 1.130 261 I CB 1.166 39.163 38.000 -0.005 0.000 1.262 261 I HN 0.589 nan 8.210 nan 0.000 0.454 262 D N 5.463 125.881 120.400 0.031 0.000 2.708 262 D HA -0.203 4.438 4.640 0.002 0.000 0.236 262 D C 1.205 177.520 176.300 0.024 0.000 1.146 262 D CA 1.656 55.666 54.000 0.017 0.000 0.662 262 D CB -0.808 39.993 40.800 0.002 0.000 1.059 262 D HN 1.142 nan 8.370 nan 0.000 0.428 263 G N -0.357 108.477 108.800 0.056 0.000 2.284 263 G HA2 -0.386 3.575 3.960 0.002 0.000 0.247 263 G HA3 -0.386 3.575 3.960 0.002 0.000 0.247 263 G C 0.456 175.466 174.900 0.183 0.000 1.012 263 G CA 0.439 45.584 45.100 0.075 0.000 0.618 263 G HN 0.514 nan 8.290 nan 0.000 0.521 264 M N 3.780 123.447 119.600 0.112 0.000 2.227 264 M HA 0.369 4.851 4.480 0.002 0.000 0.349 264 M C -1.913 174.442 176.300 0.092 0.000 1.443 264 M CA -1.605 53.750 55.300 0.091 0.000 1.110 264 M CB 0.845 33.445 32.600 -0.000 0.000 1.773 264 M HN 0.120 nan 8.290 nan 0.000 0.463 265 P HA 0.300 nan 4.420 nan 0.000 0.278 265 P C -1.567 175.588 177.300 -0.241 0.000 1.238 265 P CA -0.495 62.434 63.100 -0.284 0.000 0.794 265 P CB 1.398 33.151 31.700 0.089 0.000 0.955 266 L N 2.791 123.671 121.223 -0.572 0.000 2.513 266 L HA 0.383 4.724 4.340 0.002 0.000 0.261 266 L C -1.047 175.561 176.870 -0.435 0.000 0.945 266 L CA -0.497 54.137 54.840 -0.342 0.000 0.848 266 L CB 1.528 43.469 42.059 -0.196 0.000 1.334 266 L HN 0.401 nan 8.230 nan 0.000 0.407 267 H N 5.669 124.715 119.070 -0.041 0.000 2.517 267 H HA 0.513 5.068 4.556 -0.002 0.000 0.317 267 H C -0.596 174.723 175.328 -0.016 0.000 1.080 267 H CA -0.350 55.709 56.048 0.017 0.000 1.301 267 H CB 1.531 31.329 29.762 0.060 0.000 1.425 267 H HN 0.327 nan 8.280 nan 0.000 0.471 268 I N 5.425 126.046 120.570 0.086 0.000 2.377 268 I HA 0.294 4.465 4.170 0.002 0.000 0.293 268 I C 0.395 176.546 176.117 0.056 0.000 0.987 268 I CA -0.511 60.817 61.300 0.048 0.000 1.185 268 I CB 1.343 39.350 38.000 0.013 0.000 1.341 268 I HN 0.419 nan 8.210 nan 0.000 0.455 269 I N 4.783 125.378 120.570 0.041 0.000 2.418 269 I HA 0.267 4.438 4.170 0.002 0.000 0.287 269 I C -0.566 175.560 176.117 0.016 0.000 1.008 269 I CA -0.464 60.853 61.300 0.028 0.000 1.104 269 I CB 2.201 40.211 38.000 0.018 0.000 1.264 269 I HN 0.455 nan 8.210 nan 0.000 0.438 270 D N 4.556 124.963 120.400 0.013 0.000 2.185 270 D HA 0.660 5.301 4.640 0.002 0.000 0.247 270 D C -0.594 175.707 176.300 0.000 0.000 1.027 270 D CA -0.036 53.969 54.000 0.007 0.000 0.861 270 D CB 1.622 42.428 40.800 0.010 0.000 1.202 270 D HN 0.602 nan 8.370 nan 0.000 0.453 271 T N -0.473 114.077 114.554 -0.006 0.000 2.865 271 T HA 0.766 5.118 4.350 0.002 0.000 0.294 271 T C -0.211 174.487 174.700 -0.005 0.000 1.119 271 T CA -0.976 61.115 62.100 -0.013 0.000 1.007 271 T CB 1.054 69.896 68.868 -0.044 0.000 1.225 271 T HN 0.470 nan 8.240 nan 0.000 0.515 272 A N 0.664 123.486 122.820 0.003 0.000 2.511 272 A HA 0.587 4.909 4.320 0.002 0.000 0.242 272 A C 1.070 178.669 177.584 0.025 0.000 1.069 272 A CA -0.001 52.048 52.037 0.020 0.000 0.763 272 A CB -0.807 18.213 19.000 0.035 0.000 1.001 272 A HN 1.397 nan 8.150 nan 0.000 0.498 273 G N 1.261 110.080 108.800 0.033 0.000 2.353 273 G HA2 0.403 4.364 3.960 0.002 0.000 0.239 273 G HA3 0.403 4.364 3.960 0.002 0.000 0.239 273 G C -0.058 174.901 174.900 0.097 0.000 1.295 273 G CA -0.471 44.660 45.100 0.052 0.000 0.884 273 G HN 0.739 nan 8.290 nan 0.000 0.537 274 L N 2.917 124.240 121.223 0.166 0.000 2.278 274 L HA 0.572 4.914 4.340 0.002 0.000 0.287 274 L C 0.846 177.883 176.870 0.277 0.000 1.072 274 L CA -0.378 54.638 54.840 0.294 0.000 0.819 274 L CB 0.306 42.657 42.059 0.487 0.000 1.176 274 L HN 0.893 nan 8.230 nan 0.000 0.435 275 R N 1.274 121.904 120.500 0.217 0.000 2.764 275 R HA 0.395 4.736 4.340 0.002 0.000 0.276 275 R C -1.340 175.038 176.300 0.130 0.000 1.021 275 R CA -1.092 55.090 56.100 0.136 0.000 0.870 275 R CB 0.927 31.261 30.300 0.056 0.000 1.293 275 R HN 0.283 nan 8.270 nan 0.000 0.469 276 E N 0.748 120.999 120.200 0.086 0.000 2.351 276 E HA 0.296 4.648 4.350 0.002 0.000 0.266 276 E C -0.320 176.316 176.600 0.060 0.000 1.031 276 E CA 0.010 56.453 56.400 0.072 0.000 0.911 276 E CB 1.040 30.769 29.700 0.048 0.000 0.986 276 E HN 0.524 nan 8.360 nan 0.000 0.446 277 A N 2.687 125.545 122.820 0.064 0.000 2.440 277 A HA 0.089 4.411 4.320 0.002 0.000 0.251 277 A C 1.127 178.734 177.584 0.038 0.000 1.089 277 A CA -0.129 51.941 52.037 0.055 0.000 0.779 277 A CB 0.361 19.396 19.000 0.058 0.000 1.022 277 A HN 0.724 nan 8.150 nan 0.000 0.492 278 S N 0.709 116.428 115.700 0.032 0.000 2.528 278 S HA 0.116 4.587 4.470 0.002 0.000 0.219 278 S C 0.307 174.920 174.600 0.021 0.000 0.985 278 S CA 0.541 58.755 58.200 0.023 0.000 0.914 278 S CB -0.297 62.914 63.200 0.018 0.000 0.776 278 S HN 0.937 nan 8.310 nan 0.000 0.526 279 D N -0.310 120.105 120.400 0.025 0.000 2.665 279 D HA 0.155 4.796 4.640 0.002 0.000 0.287 279 D C 0.282 176.598 176.300 0.026 0.000 1.266 279 D CA -0.433 53.581 54.000 0.022 0.000 0.830 279 D CB 1.074 41.886 40.800 0.019 0.000 1.356 279 D HN -0.091 nan 8.370 nan 0.000 0.437 280 E N 0.224 120.438 120.200 0.023 0.000 2.150 280 E HA -0.049 4.302 4.350 0.002 0.000 0.193 280 E C 1.694 178.311 176.600 0.028 0.000 0.985 280 E CA 1.489 57.904 56.400 0.025 0.000 0.814 280 E CB -0.310 29.402 29.700 0.021 0.000 0.752 280 E HN 0.342 nan 8.360 nan 0.000 0.466 281 V N 0.870 120.799 119.914 0.025 0.000 2.358 281 V HA -0.206 3.916 4.120 0.002 0.000 0.246 281 V C 2.434 178.548 176.094 0.032 0.000 1.047 281 V CA 2.152 64.468 62.300 0.026 0.000 1.035 281 V CB -0.557 31.279 31.823 0.021 0.000 0.658 281 V HN 0.385 nan 8.190 nan 0.000 0.452 282 E N 0.263 120.484 120.200 0.034 0.000 2.106 282 E HA -0.245 4.107 4.350 0.002 0.000 0.192 282 E C 2.465 179.099 176.600 0.056 0.000 0.984 282 E CA 1.006 57.431 56.400 0.042 0.000 0.806 282 E CB -0.080 29.644 29.700 0.039 0.000 0.750 282 E HN 0.446 nan 8.360 nan 0.000 0.458 283 R N 0.432 120.965 120.500 0.054 0.000 2.083 283 R HA -0.162 4.179 4.340 0.002 0.000 0.237 283 R C 2.348 178.690 176.300 0.070 0.000 1.137 283 R CA 1.668 57.807 56.100 0.065 0.000 0.951 283 R CB -0.265 30.066 30.300 0.052 0.000 0.851 283 R HN 0.253 nan 8.270 nan 0.000 0.434 284 I N -0.269 120.334 120.570 0.055 0.000 2.252 284 I HA -0.148 4.024 4.170 0.002 0.000 0.245 284 I C 2.494 178.646 176.117 0.059 0.000 1.102 284 I CA 1.332 62.664 61.300 0.053 0.000 1.385 284 I CB -0.543 37.480 38.000 0.038 0.000 1.064 284 I HN 0.367 nan 8.210 nan 0.000 0.414 285 G N 1.188 110.020 108.800 0.054 0.000 2.440 285 G HA2 -0.211 3.751 3.960 0.002 0.000 0.218 285 G HA3 -0.211 3.751 3.960 0.002 0.000 0.218 285 G C 1.704 176.645 174.900 0.068 0.000 1.154 285 G CA 0.714 45.844 45.100 0.050 0.000 0.767 285 G HN 0.324 nan 8.290 nan 0.000 0.552 286 I N 0.397 121.024 120.570 0.095 0.000 2.252 286 I HA -0.121 4.051 4.170 0.002 0.000 0.245 286 I C 2.633 178.879 176.117 0.215 0.000 1.102 286 I CA 1.428 62.816 61.300 0.147 0.000 1.385 286 I CB -0.193 37.916 38.000 0.181 0.000 1.064 286 I HN 0.311 nan 8.210 nan 0.000 0.414 287 E N 1.376 121.684 120.200 0.179 0.000 2.085 287 E HA -0.254 4.098 4.350 0.002 0.000 0.194 287 E C 2.351 179.050 176.600 0.165 0.000 0.994 287 E CA 1.316 57.826 56.400 0.183 0.000 0.801 287 E CB 0.052 29.817 29.700 0.108 0.000 0.743 287 E HN 0.387 nan 8.360 nan 0.000 0.453 288 R N -0.047 120.516 120.500 0.105 0.000 2.092 288 R HA -0.041 4.301 4.340 0.002 0.000 0.231 288 R C 2.458 178.792 176.300 0.056 0.000 1.119 288 R CA 0.853 56.996 56.100 0.071 0.000 0.970 288 R CB -0.274 30.052 30.300 0.044 0.000 0.864 288 R HN 0.188 nan 8.270 nan 0.000 0.440 289 A N 0.581 123.423 122.820 0.036 0.000 1.883 289 A HA -0.201 4.121 4.320 0.002 0.000 0.217 289 A C 1.755 179.270 177.584 -0.114 0.000 1.186 289 A CA 1.268 53.268 52.037 -0.062 0.000 0.624 289 A CB -0.878 18.052 19.000 -0.117 0.000 0.822 289 A HN 0.467 nan 8.150 nan 0.000 0.444 290 W N -0.148 121.168 121.300 0.027 0.000 2.388 290 W HA -0.116 4.544 4.660 0.000 0.000 0.294 290 W C 2.695 179.202 176.519 -0.020 0.000 1.212 290 W CA 1.343 58.686 57.345 -0.004 0.000 1.271 290 W CB -0.143 29.310 29.460 -0.013 0.000 1.126 290 W HN 0.440 nan 8.180 nan 0.000 0.535 291 Q N -0.067 119.851 119.800 0.198 0.000 2.124 291 Q HA -0.205 4.137 4.340 0.002 0.000 0.202 291 Q C 1.996 178.030 176.000 0.057 0.000 0.977 291 Q CA 1.258 57.126 55.803 0.108 0.000 0.850 291 Q CB -0.209 28.573 28.738 0.073 0.000 0.901 291 Q HN 0.260 nan 8.270 nan 0.000 0.429 292 E N 0.584 120.799 120.200 0.026 0.000 2.072 292 E HA -0.112 4.239 4.350 0.002 0.000 0.190 292 E C 2.061 178.650 176.600 -0.018 0.000 0.982 292 E CA 0.725 57.121 56.400 -0.006 0.000 0.803 292 E CB -0.120 29.567 29.700 -0.023 0.000 0.755 292 E HN 0.405 nan 8.360 nan 0.000 0.453 293 I N 1.440 121.980 120.570 -0.051 0.000 2.163 293 I HA -0.295 3.876 4.170 0.002 0.000 0.243 293 I C 2.234 178.349 176.117 -0.004 0.000 1.085 293 I CA 1.382 62.633 61.300 -0.081 0.000 1.347 293 I CB -0.305 37.531 38.000 -0.274 0.000 1.044 293 I HN 0.083 nan 8.210 nan 0.000 0.408 294 E N 0.171 120.411 120.200 0.067 0.000 2.160 294 E HA -0.238 4.113 4.350 0.002 0.000 0.195 294 E C 1.716 178.328 176.600 0.021 0.000 0.991 294 E CA 0.907 57.343 56.400 0.060 0.000 0.810 294 E CB 0.010 29.757 29.700 0.078 0.000 0.742 294 E HN 0.468 nan 8.360 nan 0.000 0.466 295 Q N -0.621 119.186 119.800 0.012 0.000 2.247 295 Q HA 0.250 4.592 4.340 0.002 0.000 0.204 295 Q C 0.045 176.042 176.000 -0.005 0.000 0.872 295 Q CA -0.007 55.796 55.803 -0.000 0.000 0.951 295 Q CB 0.869 29.604 28.738 -0.006 0.000 1.099 295 Q HN 0.115 nan 8.270 nan 0.000 0.501 296 A N 1.029 123.847 122.820 -0.004 0.000 2.406 296 A HA 0.078 4.399 4.320 0.002 0.000 0.243 296 A C 0.618 178.206 177.584 0.006 0.000 1.082 296 A CA -0.036 52.000 52.037 -0.000 0.000 0.786 296 A CB 0.385 19.384 19.000 -0.003 0.000 1.029 296 A HN 0.042 nan 8.150 nan 0.000 0.495 297 D N -0.467 119.941 120.400 0.014 0.000 2.301 297 D HA 0.090 4.732 4.640 0.002 0.000 0.206 297 D C 0.759 177.073 176.300 0.023 0.000 0.979 297 D CA 0.943 54.953 54.000 0.017 0.000 0.874 297 D CB 0.301 41.113 40.800 0.020 0.000 0.968 297 D HN 0.576 nan 8.370 nan 0.000 0.510 298 R N 0.204 120.721 120.500 0.028 0.000 2.643 298 R HA 0.409 4.750 4.340 0.002 0.000 0.269 298 R C -2.048 174.283 176.300 0.052 0.000 1.037 298 R CA -0.561 55.565 56.100 0.044 0.000 0.894 298 R CB 2.275 32.600 30.300 0.043 0.000 1.238 298 R HN -0.147 nan 8.270 nan 0.000 0.459 299 V N 5.771 125.728 119.914 0.072 0.000 2.483 299 V HA 0.500 4.621 4.120 0.002 0.000 0.295 299 V C -0.853 175.331 176.094 0.150 0.000 1.035 299 V CA -0.758 61.600 62.300 0.095 0.000 0.896 299 V CB 1.593 33.466 31.823 0.083 0.000 0.986 299 V HN 0.699 nan 8.190 nan 0.000 0.447 300 L N 7.485 128.795 121.223 0.145 0.000 2.264 300 L HA 0.404 4.745 4.340 0.002 0.000 0.287 300 L C -0.553 176.440 176.870 0.205 0.000 1.039 300 L CA -0.416 54.517 54.840 0.155 0.000 0.829 300 L CB 0.990 43.110 42.059 0.101 0.000 1.211 300 L HN 0.663 nan 8.230 nan 0.000 0.427 301 F N 5.438 125.418 119.950 0.049 0.000 2.439 301 F HA 0.321 4.849 4.527 0.002 0.000 0.356 301 F C 0.179 175.948 175.800 -0.052 0.000 1.161 301 F CA -1.165 56.828 58.000 -0.012 0.000 1.151 301 F CB 0.832 39.863 39.000 0.052 0.000 1.222 301 F HN 0.398 nan 8.300 nan 0.000 0.558 302 M N 6.548 126.062 119.600 -0.143 0.000 2.162 302 M HA 0.455 4.936 4.480 0.002 0.000 0.356 302 M C -1.518 174.502 176.300 -0.468 0.000 1.303 302 M CA 0.039 55.191 55.300 -0.248 0.000 1.116 302 M CB 0.605 33.143 32.600 -0.102 0.000 1.632 302 M HN 0.286 nan 8.290 nan 0.000 0.469 303 V N 4.544 124.196 119.914 -0.437 0.000 2.588 303 V HA 0.309 4.430 4.120 0.002 0.000 0.304 303 V C -0.775 175.185 176.094 -0.223 0.000 1.042 303 V CA -1.025 61.024 62.300 -0.418 0.000 0.877 303 V CB 1.966 33.495 31.823 -0.490 0.000 0.996 303 V HN 0.736 nan 8.190 nan 0.000 0.425 304 D N 3.542 123.842 120.400 -0.166 0.000 2.352 304 D HA 0.176 4.818 4.640 0.002 0.000 0.245 304 D C 1.372 177.611 176.300 -0.101 0.000 1.224 304 D CA 0.467 54.400 54.000 -0.112 0.000 0.879 304 D CB 1.667 42.413 40.800 -0.089 0.000 1.057 304 D HN 0.679 nan 8.370 nan 0.000 0.491 305 G N 2.807 111.553 108.800 -0.090 0.000 2.501 305 G HA2 -0.287 3.674 3.960 0.002 0.000 0.220 305 G HA3 -0.287 3.674 3.960 0.002 0.000 0.220 305 G C 1.413 176.279 174.900 -0.056 0.000 1.114 305 G CA 1.406 46.463 45.100 -0.073 0.000 0.757 305 G HN 0.601 nan 8.290 nan 0.000 0.559 306 T N -1.942 112.580 114.554 -0.053 0.000 3.067 306 T HA -0.046 4.305 4.350 0.002 0.000 0.261 306 T C 2.227 176.901 174.700 -0.043 0.000 1.110 306 T CA 1.787 63.862 62.100 -0.043 0.000 1.113 306 T CB -0.258 68.587 68.868 -0.038 0.000 0.917 306 T HN 0.313 nan 8.240 nan 0.000 0.499 307 T N -1.926 112.596 114.554 -0.053 0.000 3.044 307 T HA 0.295 4.647 4.350 0.002 0.000 0.250 307 T C 0.641 175.311 174.700 -0.050 0.000 1.081 307 T CA 0.229 62.297 62.100 -0.054 0.000 1.040 307 T CB 0.212 69.040 68.868 -0.066 0.000 0.962 307 T HN 0.404 nan 8.240 nan 0.000 0.506 308 T N 0.067 114.592 114.554 -0.048 0.000 2.932 308 T HA 0.396 4.747 4.350 0.002 0.000 0.318 308 T C -1.011 173.671 174.700 -0.030 0.000 1.265 308 T CA -0.608 61.471 62.100 -0.035 0.000 1.036 308 T CB 1.813 70.662 68.868 -0.032 0.000 1.209 308 T HN -0.128 nan 8.240 nan 0.000 0.484 309 D N 1.729 122.119 120.400 -0.017 0.000 2.360 309 D HA 0.292 4.933 4.640 0.002 0.000 0.210 309 D C 1.005 177.303 176.300 -0.003 0.000 1.047 309 D CA 0.171 54.164 54.000 -0.012 0.000 0.854 309 D CB 0.259 41.055 40.800 -0.008 0.000 0.936 309 D HN 0.718 nan 8.370 nan 0.000 0.514 310 A N 0.805 123.627 122.820 0.005 0.000 2.462 310 A HA 0.279 4.600 4.320 0.002 0.000 0.243 310 A C 1.455 179.050 177.584 0.019 0.000 1.076 310 A CA -0.090 51.960 52.037 0.022 0.000 0.773 310 A CB 0.611 19.636 19.000 0.042 0.000 1.010 310 A HN 0.074 nan 8.150 nan 0.000 0.493 311 V N -0.958 118.974 119.914 0.031 0.000 3.307 311 V HA 0.166 4.287 4.120 0.002 0.000 0.244 311 V C 0.592 176.723 176.094 0.061 0.000 1.196 311 V CA 0.722 63.040 62.300 0.029 0.000 1.132 311 V CB -0.517 31.318 31.823 0.021 0.000 0.875 311 V HN 0.733 nan 8.190 nan 0.000 0.468 312 D N 3.073 123.521 120.400 0.080 0.000 2.383 312 D HA 0.212 4.854 4.640 0.002 0.000 0.252 312 D C -1.450 174.931 176.300 0.134 0.000 1.166 312 D CA -1.875 52.191 54.000 0.110 0.000 0.879 312 D CB 2.063 42.926 40.800 0.105 0.000 1.164 312 D HN 0.215 nan 8.370 nan 0.000 0.462 313 P HA -0.062 nan 4.420 nan 0.000 0.226 313 P C 0.859 178.282 177.300 0.206 0.000 1.153 313 P CA 0.523 63.764 63.100 0.234 0.000 0.777 313 P CB 0.186 31.998 31.700 0.187 0.000 0.794 314 A N 0.475 123.383 122.820 0.146 0.000 2.067 314 A HA -0.134 4.188 4.320 0.002 0.000 0.219 314 A C 2.061 179.731 177.584 0.144 0.000 1.158 314 A CA 1.207 53.325 52.037 0.135 0.000 0.661 314 A CB -0.887 18.180 19.000 0.112 0.000 0.801 314 A HN 0.195 nan 8.150 nan 0.000 0.452 315 E N -0.776 119.507 120.200 0.139 0.000 2.318 315 E HA 0.103 4.454 4.350 0.002 0.000 0.193 315 E C 1.538 178.227 176.600 0.147 0.000 0.998 315 E CA 0.294 56.767 56.400 0.121 0.000 0.859 315 E CB 0.004 29.757 29.700 0.089 0.000 0.812 315 E HN 0.685 nan 8.360 nan 0.000 0.492 316 I N -0.521 120.174 120.570 0.208 0.000 2.296 316 I HA -0.073 4.098 4.170 0.002 0.000 0.242 316 I C 0.522 176.867 176.117 0.380 0.000 1.087 316 I CA 0.606 62.059 61.300 0.255 0.000 1.393 316 I CB 0.390 38.576 38.000 0.310 0.000 1.093 316 I HN 0.162 nan 8.210 nan 0.000 0.421 317 W N 2.519 123.936 121.300 0.196 0.000 2.055 317 W HA 0.289 4.951 4.660 0.004 0.000 0.291 317 W C -2.522 174.073 176.519 0.125 0.000 1.037 317 W CA -2.502 54.939 57.345 0.160 0.000 1.061 317 W CB 0.222 29.796 29.460 0.190 0.000 0.994 317 W HN -0.138 nan 8.180 nan 0.000 0.273 318 P HA -0.189 nan 4.420 nan 0.000 0.217 318 P C 0.968 178.297 177.300 0.047 0.000 1.150 318 P CA 1.913 65.105 63.100 0.154 0.000 0.832 318 P CB 0.581 32.365 31.700 0.140 0.000 0.787 319 E N -0.813 119.445 120.200 0.098 0.000 2.110 319 E HA -0.151 4.200 4.350 0.002 0.000 0.193 319 E C 1.820 178.257 176.600 -0.273 0.000 0.988 319 E CA 0.855 57.236 56.400 -0.032 0.000 0.804 319 E CB -1.039 28.747 29.700 0.143 0.000 0.745 319 E HN 0.263 nan 8.360 nan 0.000 0.458 320 F N 0.892 120.343 119.950 -0.831 0.000 2.051 320 F HA -0.214 4.315 4.527 0.003 0.000 0.296 320 F C 1.824 177.350 175.800 -0.456 0.000 1.122 320 F CA 1.233 58.690 58.000 -0.905 0.000 1.201 320 F CB -0.024 37.976 39.000 -1.667 0.000 0.978 320 F HN -0.057 nan 8.300 nan 0.000 0.472 321 I N 1.128 121.480 120.570 -0.363 0.000 2.208 321 I HA -0.313 3.859 4.170 0.002 0.000 0.245 321 I C 2.751 178.725 176.117 -0.238 0.000 1.097 321 I CA 1.606 62.730 61.300 -0.294 0.000 1.363 321 I CB -2.246 35.684 38.000 -0.117 0.000 1.051 321 I HN 0.311 nan 8.210 nan 0.000 0.413 322 A N 0.567 123.279 122.820 -0.180 0.000 1.969 322 A HA -0.213 4.108 4.320 0.002 0.000 0.218 322 A C 2.521 179.999 177.584 -0.178 0.000 1.169 322 A CA 1.559 53.515 52.037 -0.135 0.000 0.635 322 A CB -0.637 18.308 19.000 -0.091 0.000 0.810 322 A HN 0.397 nan 8.150 nan 0.000 0.445 323 R N -0.413 119.932 120.500 -0.258 0.000 2.189 323 R HA 0.101 4.442 4.340 0.002 0.000 0.218 323 R C 0.046 176.214 176.300 -0.220 0.000 1.074 323 R CA 0.006 55.926 56.100 -0.300 0.000 0.991 323 R CB -0.462 29.521 30.300 -0.527 0.000 0.883 323 R HN 0.472 nan 8.270 nan 0.000 0.457 324 L N 2.942 124.028 121.223 -0.228 0.000 2.514 324 L HA 0.093 4.434 4.340 0.002 0.000 0.280 324 L C -1.821 174.989 176.870 -0.099 0.000 1.223 324 L CA -1.649 53.092 54.840 -0.165 0.000 0.864 324 L CB -0.110 41.797 42.059 -0.254 0.000 1.118 324 L HN 0.065 nan 8.230 nan 0.000 0.494 325 P HA -0.045 nan 4.420 nan 0.000 0.266 325 P C 0.248 177.526 177.300 -0.037 0.000 1.193 325 P CA 0.098 63.173 63.100 -0.042 0.000 0.770 325 P CB 0.716 32.402 31.700 -0.023 0.000 0.836 326 A N 3.741 126.543 122.820 -0.031 0.000 1.892 326 A HA -0.249 4.072 4.320 0.002 0.000 0.218 326 A C 1.608 179.186 177.584 -0.009 0.000 1.188 326 A CA 1.815 53.839 52.037 -0.021 0.000 0.631 326 A CB -0.885 18.104 19.000 -0.019 0.000 0.822 326 A HN 0.575 nan 8.150 nan 0.000 0.447 327 K N -1.146 119.250 120.400 -0.007 0.000 2.404 327 K HA 0.221 4.543 4.320 0.002 0.000 0.194 327 K C -0.250 176.356 176.600 0.011 0.000 1.023 327 K CA -0.400 55.888 56.287 0.003 0.000 1.094 327 K CB -0.007 32.494 32.500 0.002 0.000 0.841 327 K HN 0.358 nan 8.250 nan 0.000 0.523 328 L N 2.985 124.211 121.223 0.006 0.000 2.433 328 L HA 0.153 4.495 4.340 0.002 0.000 0.275 328 L C -2.476 174.417 176.870 0.038 0.000 1.128 328 L CA -2.047 52.800 54.840 0.012 0.000 0.875 328 L CB 0.052 42.104 42.059 -0.011 0.000 1.171 328 L HN -0.096 nan 8.230 nan 0.000 0.463 329 P HA 0.204 nan 4.420 nan 0.000 0.271 329 P C -0.849 176.526 177.300 0.124 0.000 1.216 329 P CA -0.130 63.029 63.100 0.099 0.000 0.776 329 P CB 0.740 32.492 31.700 0.087 0.000 0.881 330 I N 1.736 122.421 120.570 0.192 0.000 2.498 330 I HA 0.340 4.511 4.170 0.002 0.000 0.290 330 I C -1.183 175.072 176.117 0.229 0.000 1.032 330 I CA -0.418 60.993 61.300 0.185 0.000 1.073 330 I CB 2.107 40.180 38.000 0.122 0.000 1.251 330 I HN 0.163 nan 8.210 nan 0.000 0.426 331 T N 6.877 121.563 114.554 0.220 0.000 2.767 331 T HA 0.410 4.761 4.350 0.002 0.000 0.284 331 T C -0.154 174.640 174.700 0.156 0.000 0.973 331 T CA -0.322 61.895 62.100 0.195 0.000 0.996 331 T CB 1.562 70.579 68.868 0.249 0.000 0.927 331 T HN 0.380 nan 8.240 nan 0.000 0.456 332 V N 4.623 124.600 119.914 0.106 0.000 2.432 332 V HA 0.255 4.376 4.120 0.002 0.000 0.271 332 V C 0.109 176.186 176.094 -0.028 0.000 1.046 332 V CA -0.515 61.818 62.300 0.055 0.000 0.945 332 V CB 1.139 32.991 31.823 0.048 0.000 0.992 332 V HN 0.663 nan 8.190 nan 0.000 0.471 333 V N 6.791 126.655 119.914 -0.084 0.000 2.313 333 V HA 0.393 4.515 4.120 0.002 0.000 0.278 333 V C 0.403 176.410 176.094 -0.144 0.000 1.017 333 V CA -0.698 61.549 62.300 -0.088 0.000 0.823 333 V CB 1.161 32.952 31.823 -0.053 0.000 1.010 333 V HN 0.771 nan 8.190 nan 0.000 0.443 334 R N 3.582 124.015 120.500 -0.112 0.000 2.220 334 R HA 0.285 4.627 4.340 0.002 0.000 0.340 334 R C -0.068 176.180 176.300 -0.088 0.000 1.076 334 R CA -0.319 55.712 56.100 -0.115 0.000 0.920 334 R CB 0.435 30.683 30.300 -0.086 0.000 1.062 334 R HN 0.652 nan 8.270 nan 0.000 0.469 335 N N 1.508 120.150 118.700 -0.097 0.000 2.458 335 N HA 0.102 4.843 4.740 0.002 0.000 0.271 335 N C -0.459 175.014 175.510 -0.060 0.000 1.210 335 N CA -0.260 52.747 53.050 -0.071 0.000 0.978 335 N CB 0.632 39.075 38.487 -0.073 0.000 1.206 335 N HN 0.413 nan 8.380 nan 0.000 0.536 336 K N -0.750 119.623 120.400 -0.046 0.000 3.251 336 K HA -0.179 4.143 4.320 0.002 0.000 0.282 336 K C 0.371 176.951 176.600 -0.034 0.000 1.201 336 K CA 0.592 56.856 56.287 -0.038 0.000 0.827 336 K CB -2.107 30.369 32.500 -0.041 0.000 1.286 336 K HN 0.517 nan 8.250 nan 0.000 0.503 337 A N 1.604 124.404 122.820 -0.032 0.000 2.070 337 A HA -0.220 4.102 4.320 0.002 0.000 0.220 337 A C 1.985 179.555 177.584 -0.022 0.000 1.159 337 A CA 1.858 53.879 52.037 -0.027 0.000 0.656 337 A CB -0.287 18.698 19.000 -0.026 0.000 0.800 337 A HN 0.637 nan 8.150 nan 0.000 0.453 338 D N 0.329 120.717 120.400 -0.021 0.000 2.218 338 D HA -0.153 4.488 4.640 0.002 0.000 0.204 338 D C 1.687 177.976 176.300 -0.017 0.000 0.976 338 D CA 1.273 55.263 54.000 -0.017 0.000 0.853 338 D CB -0.379 40.411 40.800 -0.015 0.000 0.939 338 D HN 0.573 nan 8.370 nan 0.000 0.481 339 I N 1.028 121.586 120.570 -0.020 0.000 2.628 339 I HA -0.127 4.045 4.170 0.002 0.000 0.255 339 I C 2.592 178.698 176.117 -0.020 0.000 1.119 339 I CA 1.358 62.646 61.300 -0.019 0.000 1.448 339 I CB -0.361 37.626 38.000 -0.022 0.000 1.133 339 I HN 0.079 nan 8.210 nan 0.000 0.438 340 T N -1.555 112.986 114.554 -0.022 0.000 2.985 340 T HA 0.095 4.446 4.350 0.002 0.000 0.266 340 T C 1.697 176.387 174.700 -0.018 0.000 1.076 340 T CA 0.731 62.819 62.100 -0.022 0.000 1.135 340 T CB -0.089 68.763 68.868 -0.026 0.000 0.890 340 T HN 0.516 nan 8.240 nan 0.000 0.480 341 G N 1.360 110.149 108.800 -0.017 0.000 2.160 341 G HA2 -0.252 3.709 3.960 0.002 0.000 0.251 341 G HA3 -0.252 3.709 3.960 0.002 0.000 0.251 341 G C -0.218 174.673 174.900 -0.014 0.000 1.008 341 G CA 0.225 45.317 45.100 -0.014 0.000 0.724 341 G HN 0.695 nan 8.290 nan 0.000 0.514 342 E N 0.583 120.773 120.200 -0.017 0.000 2.404 342 E HA 0.347 4.699 4.350 0.002 0.000 0.261 342 E C 0.671 177.262 176.600 -0.015 0.000 1.074 342 E CA 0.408 56.797 56.400 -0.017 0.000 0.917 342 E CB 0.367 30.054 29.700 -0.021 0.000 0.965 342 E HN 0.202 nan 8.360 nan 0.000 0.433 343 T N 3.134 117.680 114.554 -0.013 0.000 2.853 343 T HA 0.111 4.463 4.350 0.002 0.000 0.298 343 T C 0.380 175.072 174.700 -0.014 0.000 0.978 343 T CA -0.223 61.870 62.100 -0.012 0.000 1.152 343 T CB 0.033 68.895 68.868 -0.010 0.000 0.914 343 T HN 0.226 nan 8.240 nan 0.000 0.539 344 L N 3.131 124.346 121.223 -0.013 0.000 2.461 344 L HA 0.534 4.875 4.340 0.002 0.000 0.272 344 L C 1.256 178.117 176.870 -0.015 0.000 1.197 344 L CA 0.290 55.121 54.840 -0.015 0.000 0.836 344 L CB 0.089 42.141 42.059 -0.012 0.000 1.105 344 L HN 1.000 nan 8.230 nan 0.000 0.477 345 G N 2.292 111.081 108.800 -0.019 0.000 2.316 345 G HA2 0.041 4.002 3.960 0.002 0.000 0.349 345 G HA3 0.041 4.002 3.960 0.002 0.000 0.349 345 G C -1.446 173.435 174.900 -0.031 0.000 1.274 345 G CA -0.564 44.524 45.100 -0.019 0.000 1.018 345 G HN 0.517 nan 8.290 nan 0.000 0.486 346 M N 1.136 120.716 119.600 -0.033 0.000 2.300 346 M HA 0.780 5.262 4.480 0.002 0.000 0.348 346 M C 0.453 176.730 176.300 -0.038 0.000 1.151 346 M CA 0.522 55.790 55.300 -0.053 0.000 1.046 346 M CB 1.543 34.110 32.600 -0.055 0.000 1.647 346 M HN 1.863 nan 8.290 nan 0.000 0.451 347 S N 2.342 118.017 115.700 -0.041 0.000 2.973 347 S HA 0.751 5.222 4.470 0.002 0.000 0.317 347 S C -1.206 173.385 174.600 -0.015 0.000 1.196 347 S CA -0.988 57.200 58.200 -0.020 0.000 0.894 347 S CB 1.297 64.492 63.200 -0.009 0.000 1.292 347 S HN 0.825 nan 8.310 nan 0.000 0.614 348 E N -0.773 119.430 120.200 0.006 0.000 2.340 348 E HA 0.654 5.006 4.350 0.002 0.000 0.273 348 E C -2.225 174.401 176.600 0.043 0.000 0.891 348 E CA -0.921 55.493 56.400 0.025 0.000 0.757 348 E CB 2.492 32.202 29.700 0.017 0.000 1.231 348 E HN 0.573 nan 8.360 nan 0.000 0.439 349 V N 4.732 124.695 119.914 0.081 0.000 2.567 349 V HA 0.317 4.439 4.120 0.002 0.000 0.298 349 V C -0.534 175.643 176.094 0.137 0.000 1.047 349 V CA -0.229 62.129 62.300 0.098 0.000 0.880 349 V CB 1.399 33.283 31.823 0.103 0.000 1.009 349 V HN 0.942 nan 8.190 nan 0.000 0.429 350 N N 4.815 123.563 118.700 0.080 0.000 2.708 350 N HA -0.174 4.568 4.740 0.002 0.000 0.249 350 N C 1.005 176.465 175.510 -0.083 0.000 1.097 350 N CA 2.027 55.105 53.050 0.047 0.000 0.710 350 N CB -1.097 37.467 38.487 0.128 0.000 1.032 350 N HN 2.152 nan 8.380 nan 0.000 0.551 351 G N -2.408 106.346 108.800 -0.077 0.000 2.199 351 G HA2 -0.318 3.643 3.960 0.002 0.000 0.254 351 G HA3 -0.318 3.643 3.960 0.002 0.000 0.254 351 G C -0.089 174.696 174.900 -0.192 0.000 0.982 351 G CA 0.441 45.451 45.100 -0.150 0.000 0.632 351 G HN 0.782 nan 8.290 nan 0.000 0.529 352 H N 0.986 120.084 119.070 0.047 0.000 2.502 352 H HA 0.645 5.202 4.556 0.002 0.000 0.327 352 H C 0.830 176.179 175.328 0.035 0.000 1.099 352 H CA 0.054 56.136 56.048 0.058 0.000 1.323 352 H CB 1.432 31.242 29.762 0.081 0.000 1.450 352 H HN 0.568 nan 8.280 nan 0.000 0.502 353 A N 2.979 125.887 122.820 0.146 0.000 2.511 353 A HA 0.287 4.608 4.320 0.002 0.000 0.242 353 A C -0.515 177.069 177.584 0.001 0.000 1.069 353 A CA -0.098 51.943 52.037 0.006 0.000 0.763 353 A CB -0.124 18.795 19.000 -0.134 0.000 1.001 353 A HN 0.531 nan 8.150 nan 0.000 0.498 354 L N 3.518 124.715 121.223 -0.044 0.000 2.381 354 L HA 0.737 5.078 4.340 0.002 0.000 0.274 354 L C -0.982 175.844 176.870 -0.074 0.000 0.988 354 L CA -0.141 54.681 54.840 -0.031 0.000 0.824 354 L CB 1.289 43.350 42.059 0.003 0.000 1.263 354 L HN 0.592 nan 8.230 nan 0.000 0.410 355 I N 4.848 125.372 120.570 -0.076 0.000 2.465 355 I HA 0.513 4.685 4.170 0.002 0.000 0.291 355 I C -0.380 175.705 176.117 -0.053 0.000 1.014 355 I CA -0.725 60.531 61.300 -0.072 0.000 1.093 355 I CB 1.835 39.787 38.000 -0.080 0.000 1.267 355 I HN 0.528 nan 8.210 nan 0.000 0.431 356 R N 6.717 127.192 120.500 -0.043 0.000 2.295 356 R HA 0.755 5.097 4.340 0.002 0.000 0.324 356 R C -1.187 175.094 176.300 -0.032 0.000 0.968 356 R CA -0.646 55.431 56.100 -0.039 0.000 0.837 356 R CB 1.353 31.633 30.300 -0.033 0.000 1.133 356 R HN 0.445 nan 8.270 nan 0.000 0.450 357 L N -1.248 119.955 121.223 -0.033 0.000 2.654 357 L HA 0.664 5.005 4.340 0.002 0.000 0.257 357 L C -0.632 176.222 176.870 -0.026 0.000 1.093 357 L CA -0.855 53.970 54.840 -0.024 0.000 0.903 357 L CB 1.739 43.787 42.059 -0.018 0.000 1.520 357 L HN 0.341 nan 8.230 nan 0.000 0.402 358 S N -0.699 114.989 115.700 -0.020 0.000 2.707 358 S HA 0.738 5.209 4.470 0.002 0.000 0.312 358 S C 0.754 175.344 174.600 -0.017 0.000 1.116 358 S CA -0.002 58.185 58.200 -0.021 0.000 1.078 358 S CB 1.202 64.391 63.200 -0.018 0.000 0.997 358 S HN 1.148 nan 8.310 nan 0.000 0.477 359 A N 5.255 128.064 122.820 -0.019 0.000 1.972 359 A HA -0.062 4.260 4.320 0.002 0.000 0.219 359 A C 2.097 179.675 177.584 -0.011 0.000 1.169 359 A CA 1.468 53.496 52.037 -0.014 0.000 0.635 359 A CB -0.459 18.532 19.000 -0.016 0.000 0.810 359 A HN 0.869 nan 8.150 nan 0.000 0.446 360 R N -0.336 120.156 120.500 -0.013 0.000 2.062 360 R HA -0.127 4.214 4.340 0.002 0.000 0.231 360 R C 2.315 178.610 176.300 -0.008 0.000 1.136 360 R CA 2.200 58.294 56.100 -0.011 0.000 0.948 360 R CB -0.474 29.819 30.300 -0.012 0.000 0.845 360 R HN 0.616 nan 8.270 nan 0.000 0.430 361 T N -3.700 110.849 114.554 -0.009 0.000 3.067 361 T HA 0.173 4.525 4.350 0.002 0.000 0.257 361 T C 1.417 176.113 174.700 -0.006 0.000 1.105 361 T CA 0.789 62.885 62.100 -0.007 0.000 1.104 361 T CB 0.421 69.284 68.868 -0.008 0.000 0.925 361 T HN 0.502 nan 8.240 nan 0.000 0.498 362 G N 1.330 110.127 108.800 -0.006 0.000 2.205 362 G HA2 -0.254 3.707 3.960 0.002 0.000 0.261 362 G HA3 -0.254 3.707 3.960 0.002 0.000 0.261 362 G C -0.173 174.725 174.900 -0.004 0.000 0.980 362 G CA 0.110 45.208 45.100 -0.004 0.000 0.632 362 G HN 0.681 nan 8.290 nan 0.000 0.533 363 E N 0.199 120.395 120.200 -0.006 0.000 2.417 363 E HA 0.393 4.745 4.350 0.002 0.000 0.261 363 E C 1.405 178.001 176.600 -0.007 0.000 1.000 363 E CA 0.813 57.209 56.400 -0.006 0.000 0.919 363 E CB 0.353 30.048 29.700 -0.008 0.000 0.955 363 E HN 1.372 nan 8.360 nan 0.000 0.455 364 G N 2.024 110.822 108.800 -0.004 0.000 2.199 364 G HA2 -0.334 3.628 3.960 0.002 0.000 0.254 364 G HA3 -0.334 3.628 3.960 0.002 0.000 0.254 364 G C 0.978 175.878 174.900 0.001 0.000 0.982 364 G CA 0.247 45.345 45.100 -0.004 0.000 0.632 364 G HN 0.442 nan 8.290 nan 0.000 0.529 365 V N 0.856 120.772 119.914 0.003 0.000 2.626 365 V HA -0.069 4.053 4.120 0.002 0.000 0.252 365 V C 2.475 178.578 176.094 0.015 0.000 1.067 365 V CA 2.327 64.632 62.300 0.008 0.000 1.081 365 V CB -0.293 31.534 31.823 0.006 0.000 0.686 365 V HN 0.371 nan 8.190 nan 0.000 0.468 366 D N 0.263 120.671 120.400 0.012 0.000 2.144 366 D HA -0.119 4.523 4.640 0.002 0.000 0.199 366 D C 2.180 178.495 176.300 0.024 0.000 0.984 366 D CA 1.080 55.090 54.000 0.016 0.000 0.834 366 D CB -0.134 40.673 40.800 0.011 0.000 0.955 366 D HN 0.312 nan 8.370 nan 0.000 0.465 367 V N 1.033 120.960 119.914 0.022 0.000 2.343 367 V HA -0.227 3.895 4.120 0.002 0.000 0.247 367 V C 2.490 178.619 176.094 0.058 0.000 1.051 367 V CA 1.145 63.462 62.300 0.029 0.000 1.036 367 V CB -0.451 31.377 31.823 0.009 0.000 0.654 367 V HN 0.169 nan 8.190 nan 0.000 0.451 368 L N 0.159 121.415 121.223 0.054 0.000 2.046 368 L HA -0.139 4.202 4.340 0.002 0.000 0.208 368 L C 2.568 179.500 176.870 0.103 0.000 1.077 368 L CA 1.874 56.773 54.840 0.098 0.000 0.747 368 L CB -0.640 41.460 42.059 0.067 0.000 0.896 368 L HN 0.164 nan 8.230 nan 0.000 0.432 369 R N -0.507 120.027 120.500 0.056 0.000 2.083 369 R HA -0.205 4.136 4.340 0.002 0.000 0.237 369 R C 2.202 178.524 176.300 0.037 0.000 1.137 369 R CA 1.664 57.785 56.100 0.035 0.000 0.951 369 R CB -0.691 29.621 30.300 0.020 0.000 0.851 369 R HN 0.474 nan 8.270 nan 0.000 0.434 370 N N 0.256 118.986 118.700 0.050 0.000 2.069 370 N HA -0.228 4.513 4.740 0.002 0.000 0.191 370 N C 1.791 177.346 175.510 0.076 0.000 1.031 370 N CA 1.708 54.787 53.050 0.049 0.000 0.852 370 N CB -0.205 38.311 38.487 0.048 0.000 1.018 370 N HN 0.257 nan 8.380 nan 0.000 0.423 371 H N 0.060 119.135 119.070 0.008 0.000 2.319 371 H HA -0.030 4.528 4.556 0.004 0.000 0.297 371 H C 1.882 177.220 175.328 0.015 0.000 1.097 371 H CA 1.923 57.979 56.048 0.013 0.000 1.285 371 H CB -0.443 29.330 29.762 0.018 0.000 1.368 371 H HN 0.257 nan 8.280 nan 0.000 0.495 372 L N 0.100 121.253 121.223 -0.116 0.000 2.093 372 L HA -0.147 4.195 4.340 0.002 0.000 0.208 372 L C 2.729 179.533 176.870 -0.111 0.000 1.085 372 L CA 1.688 56.427 54.840 -0.169 0.000 0.755 372 L CB -0.486 41.534 42.059 -0.065 0.000 0.904 372 L HN 0.308 nan 8.230 nan 0.000 0.435 373 K N -0.100 120.266 120.400 -0.057 0.000 2.032 373 K HA -0.224 4.097 4.320 0.002 0.000 0.209 373 K C 2.141 178.709 176.600 -0.053 0.000 1.048 373 K CA 1.447 57.709 56.287 -0.042 0.000 0.927 373 K CB 0.083 32.571 32.500 -0.020 0.000 0.712 373 K HN 0.276 nan 8.250 nan 0.000 0.441 374 Q N -0.094 119.675 119.800 -0.051 0.000 2.245 374 Q HA -0.046 4.295 4.340 0.002 0.000 0.201 374 Q C 2.100 178.064 176.000 -0.060 0.000 0.955 374 Q CA 1.515 57.296 55.803 -0.038 0.000 0.870 374 Q CB 0.423 29.164 28.738 0.005 0.000 0.945 374 Q HN 0.479 nan 8.270 nan 0.000 0.461 375 S N -1.037 114.585 115.700 -0.130 0.000 2.497 375 S HA 0.100 4.571 4.470 0.002 0.000 0.221 375 S C 1.437 175.991 174.600 -0.076 0.000 1.037 375 S CA -0.073 58.049 58.200 -0.130 0.000 0.920 375 S CB 0.241 63.272 63.200 -0.282 0.000 0.800 375 S HN 0.068 nan 8.310 nan 0.000 0.505 376 M N 2.644 122.206 119.600 -0.063 0.000 2.637 376 M HA 0.395 4.876 4.480 0.002 0.000 0.286 376 M C 0.872 177.226 176.300 0.090 0.000 1.246 376 M CA -0.536 54.769 55.300 0.009 0.000 0.978 376 M CB -0.670 31.932 32.600 0.004 0.000 1.417 376 M HN 0.343 nan 8.290 nan 0.000 0.487 377 G N 1.220 110.040 108.800 0.035 0.000 2.606 377 G HA2 0.496 4.457 3.960 0.002 0.000 0.252 377 G HA3 0.496 4.457 3.960 0.002 0.000 0.252 377 G C -0.673 174.289 174.900 0.104 0.000 1.206 377 G CA -0.232 44.861 45.100 -0.013 0.000 0.861 377 G HN 0.444 nan 8.290 nan 0.000 0.561 378 F N -1.626 118.292 119.950 -0.054 0.000 2.711 378 F HA 0.602 5.140 4.527 0.018 0.000 0.313 378 F C -1.167 174.594 175.800 -0.064 0.000 1.141 378 F CA -1.591 56.374 58.000 -0.058 0.000 0.941 378 F CB 1.267 40.221 39.000 -0.077 0.000 1.349 378 F HN 0.302 nan 8.300 nan 0.000 0.464 379 D N 0.339 120.810 120.400 0.119 0.000 2.272 379 D HA 0.680 5.322 4.640 0.002 0.000 0.247 379 D C -0.872 175.523 176.300 0.158 0.000 0.990 379 D CA -0.133 53.890 54.000 0.039 0.000 0.931 379 D CB 2.147 42.957 40.800 0.017 0.000 1.195 379 D HN 0.702 nan 8.370 nan 0.000 0.477 380 T N 0.451 115.056 114.554 0.084 0.000 2.886 380 T HA 0.485 4.836 4.350 0.002 0.000 0.330 380 T C -1.254 173.494 174.700 0.079 0.000 1.488 380 T CA -0.793 61.377 62.100 0.116 0.000 1.054 380 T CB 1.571 70.534 68.868 0.158 0.000 1.348 380 T HN 0.663 nan 8.240 nan 0.000 0.489 381 N N 0.858 119.614 118.700 0.092 0.000 3.204 381 N HA 0.628 5.369 4.740 0.002 0.000 0.285 381 N C -1.091 174.466 175.510 0.079 0.000 1.536 381 N CA -0.900 52.192 53.050 0.070 0.000 0.832 381 N CB 0.740 39.255 38.487 0.046 0.000 1.645 381 N HN 0.482 nan 8.380 nan 0.000 0.586 382 M N 0.000 119.635 119.600 0.058 0.000 2.572 382 M HA 0.000 4.481 4.480 0.002 0.000 0.227 382 M CA 0.000 55.331 55.300 0.052 0.000 0.988 382 M CB 0.000 32.624 32.600 0.041 0.000 1.302 382 M HN 0.000 nan 8.290 nan 0.000 0.411