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 2gj8_1_C DATA FIRST_RESID 216 DATA SEQUENCE GXKVVIAGRP NAGKSSLLNA LAGREAAIVT DIAGTTRDVL REHIHIDGXP DATA SEQUENCE LHIIDTAGLR EASDEVERIG IERAWQEIEQ ADRVLFXVDG TTTDAVDPAE DATA SEQUENCE IWPEFIARLP AKLPITVVRN KADITGETLG XSEVNGHALI RLSARTGEGV DATA SEQUENCE DVLRNHLKQS 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 216 G HA2 0.000 nan 3.960 nan 0.000 0.244 216 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 216 G C 0.000 175.051 174.900 0.252 0.000 0.946 216 G CA 0.000 45.183 45.100 0.138 0.000 0.502 219 V N 3.346 123.297 119.914 0.061 0.000 2.328 219 V HA 0.313 4.432 4.120 -0.001 0.000 0.278 219 V C -0.096 176.028 176.094 0.050 0.000 1.021 219 V CA -0.832 61.498 62.300 0.050 0.000 0.838 219 V CB 1.478 33.323 31.823 0.037 0.000 0.999 219 V HN 0.439 nan 8.190 nan 0.000 0.447 220 V N 6.713 126.657 119.914 0.050 0.000 2.394 220 V HA 0.451 4.570 4.120 -0.001 0.000 0.282 220 V C 0.091 176.209 176.094 0.040 0.000 1.031 220 V CA -0.427 61.895 62.300 0.037 0.000 0.881 220 V CB 1.678 33.517 31.823 0.026 0.000 0.982 220 V HN 0.667 nan 8.190 nan 0.000 0.451 221 I N 4.635 125.216 120.570 0.019 0.000 2.325 221 I HA 0.669 4.839 4.170 -0.001 0.000 0.291 221 I C 0.439 176.545 176.117 -0.017 0.000 1.019 221 I CA 0.135 61.441 61.300 0.009 0.000 1.302 221 I CB 1.137 39.137 38.000 -0.000 0.000 1.401 221 I HN 0.704 nan 8.210 nan 0.000 0.485 222 A N 4.689 127.497 122.820 -0.019 0.000 2.454 222 A HA 1.016 5.336 4.320 -0.001 0.000 0.302 222 A C -0.209 177.288 177.584 -0.146 0.000 1.079 222 A CA -0.268 51.739 52.037 -0.049 0.000 0.731 222 A CB 1.942 20.994 19.000 0.088 0.000 1.299 222 A HN 0.926 nan 8.150 nan 0.000 0.413 223 G N 0.094 108.815 108.800 -0.132 0.000 2.341 223 G HA2 0.416 4.376 3.960 -0.001 0.000 0.293 223 G HA3 0.416 4.376 3.960 -0.001 0.000 0.293 223 G C -1.060 173.899 174.900 0.099 0.000 1.298 223 G CA -1.087 43.941 45.100 -0.120 0.000 0.868 223 G HN 0.833 nan 8.290 nan 0.000 0.540 224 R N 0.436 121.027 120.500 0.151 0.000 2.811 224 R HA 0.293 4.633 4.340 -0.001 0.000 0.265 224 R C -2.163 174.135 176.300 -0.004 0.000 1.026 224 R CA -0.597 55.531 56.100 0.048 0.000 1.142 224 R CB 0.019 30.245 30.300 -0.122 0.000 1.027 224 R HN 0.264 nan 8.270 nan 0.000 0.465 225 P HA -0.067 nan 4.420 nan 0.000 0.267 225 P C -0.528 176.753 177.300 -0.031 0.000 1.200 225 P CA 0.249 63.341 63.100 -0.014 0.000 0.772 225 P CB 0.413 32.109 31.700 -0.006 0.000 0.855 226 N N -0.032 118.651 118.700 -0.028 0.000 2.828 226 N HA -0.230 4.510 4.740 -0.001 0.000 0.248 226 N C 0.890 176.376 175.510 -0.040 0.000 1.044 226 N CA 1.277 54.309 53.050 -0.031 0.000 0.851 226 N CB -1.641 36.828 38.487 -0.029 0.000 1.136 226 N HN 0.524 nan 8.380 nan 0.000 0.572 227 A N -0.034 122.757 122.820 -0.049 0.000 2.066 227 A HA 0.400 4.719 4.320 -0.001 0.000 0.218 227 A C 1.778 179.334 177.584 -0.047 0.000 1.157 227 A CA 1.941 53.942 52.037 -0.060 0.000 0.670 227 A CB -0.209 18.740 19.000 -0.086 0.000 0.804 227 A HN 1.325 nan 8.150 nan 0.000 0.453 228 G N -1.019 107.759 108.800 -0.037 0.000 2.151 228 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.156 228 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.156 228 G C 0.675 175.560 174.900 -0.026 0.000 1.017 228 G CA 0.454 45.537 45.100 -0.028 0.000 0.686 228 G HN 0.472 nan 8.290 nan 0.000 0.503 229 K N 0.417 120.799 120.400 -0.030 0.000 2.026 229 K HA -0.017 4.303 4.320 -0.001 0.000 0.208 229 K C 2.546 179.137 176.600 -0.016 0.000 1.048 229 K CA 1.671 57.942 56.287 -0.027 0.000 0.929 229 K CB -0.220 32.259 32.500 -0.035 0.000 0.713 229 K HN 0.293 nan 8.250 nan 0.000 0.439 230 S N 0.973 116.664 115.700 -0.014 0.000 2.383 230 S HA -0.079 4.391 4.470 -0.001 0.000 0.227 230 S C 2.091 176.688 174.600 -0.006 0.000 1.026 230 S CA 1.098 59.293 58.200 -0.008 0.000 0.981 230 S CB -0.114 63.081 63.200 -0.007 0.000 0.818 230 S HN 0.207 nan 8.310 nan 0.000 0.472 231 S N 1.787 117.482 115.700 -0.008 0.000 2.370 231 S HA -0.022 4.447 4.470 -0.001 0.000 0.226 231 S C 1.732 176.329 174.600 -0.005 0.000 1.033 231 S CA 0.848 59.044 58.200 -0.007 0.000 1.011 231 S CB -0.420 62.774 63.200 -0.009 0.000 0.852 231 S HN 0.383 nan 8.310 nan 0.000 0.457 232 L N 0.800 122.019 121.223 -0.006 0.000 2.056 232 L HA -0.054 4.285 4.340 -0.001 0.000 0.207 232 L C 2.308 179.178 176.870 0.001 0.000 1.078 232 L CA 1.151 55.990 54.840 -0.002 0.000 0.749 232 L CB -0.381 41.677 42.059 -0.002 0.000 0.901 232 L HN 0.321 nan 8.230 nan 0.000 0.433 233 L N 0.435 121.659 121.223 0.001 0.000 2.012 233 L HA -0.281 4.058 4.340 -0.001 0.000 0.210 233 L C 1.970 178.842 176.870 0.003 0.000 1.073 233 L CA 2.232 57.074 54.840 0.003 0.000 0.748 233 L CB -0.695 41.366 42.059 0.004 0.000 0.891 233 L HN 0.306 nan 8.230 nan 0.000 0.431 234 N N -0.595 118.106 118.700 0.002 0.000 2.166 234 N HA -0.183 4.557 4.740 -0.001 0.000 0.186 234 N C 1.845 177.356 175.510 0.002 0.000 1.019 234 N CA 1.035 54.086 53.050 0.002 0.000 0.856 234 N CB -0.316 38.172 38.487 0.002 0.000 0.993 234 N HN 0.544 nan 8.380 nan 0.000 0.426 235 A N 1.437 124.258 122.820 0.001 0.000 1.877 235 A HA -0.088 4.231 4.320 -0.001 0.000 0.216 235 A C 2.155 179.739 177.584 0.001 0.000 1.186 235 A CA 1.064 53.102 52.037 0.001 0.000 0.620 235 A CB -0.766 18.236 19.000 0.002 0.000 0.822 235 A HN 0.163 nan 8.150 nan 0.000 0.443 236 L N -0.956 120.268 121.223 0.001 0.000 2.131 236 L HA -0.153 4.187 4.340 -0.001 0.000 0.210 236 L C 2.899 179.764 176.870 -0.008 0.000 1.092 236 L CA 1.012 55.850 54.840 -0.003 0.000 0.759 236 L CB -0.382 41.675 42.059 -0.004 0.000 0.903 236 L HN 0.443 nan 8.230 nan 0.000 0.435 237 A N -0.639 122.178 122.820 -0.004 0.000 2.072 237 A HA 0.232 4.551 4.320 -0.001 0.000 0.216 237 A C 1.828 179.413 177.584 0.001 0.000 1.156 237 A CA 0.815 52.850 52.037 -0.003 0.000 0.701 237 A CB -0.364 18.638 19.000 0.004 0.000 0.816 237 A HN 0.492 nan 8.150 nan 0.000 0.458 238 G N -0.425 108.375 108.800 0.001 0.000 2.143 238 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.248 238 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.248 238 G C 0.149 175.051 174.900 0.004 0.000 0.991 238 G CA 0.761 45.863 45.100 0.002 0.000 0.689 238 G HN 1.284 nan 8.290 nan 0.000 0.522 239 R N -2.423 118.080 120.500 0.005 0.000 2.741 239 R HA 0.623 4.963 4.340 -0.001 0.000 0.274 239 R C -0.991 175.313 176.300 0.006 0.000 1.029 239 R CA -1.096 55.007 56.100 0.006 0.000 0.880 239 R CB 0.630 30.935 30.300 0.008 0.000 1.264 239 R HN -0.089 nan 8.270 nan 0.000 0.465 240 E N 0.896 121.099 120.200 0.006 0.000 2.110 240 E HA 0.152 4.502 4.350 -0.001 0.000 0.300 240 E C 0.547 177.151 176.600 0.007 0.000 1.278 240 E CA 0.190 56.593 56.400 0.005 0.000 1.365 240 E CB 0.900 30.602 29.700 0.004 0.000 1.283 240 E HN 0.667 nan 8.360 nan 0.000 0.490 241 A N 1.288 124.113 122.820 0.008 0.000 1.873 241 A HA 0.067 4.387 4.320 -0.001 0.000 0.215 241 A C 1.278 178.868 177.584 0.010 0.000 1.186 241 A CA 1.378 53.422 52.037 0.011 0.000 0.616 241 A CB 0.195 19.204 19.000 0.014 0.000 0.823 241 A HN 0.400 nan 8.150 nan 0.000 0.442 242 A N -0.755 122.069 122.820 0.007 0.000 2.337 242 A HA 0.643 4.963 4.320 -0.001 0.000 0.329 242 A C -0.218 177.368 177.584 0.002 0.000 1.146 242 A CA -0.694 51.346 52.037 0.005 0.000 0.800 242 A CB 0.367 19.369 19.000 0.003 0.000 1.220 242 A HN 0.321 nan 8.150 nan 0.000 0.472 243 I N 1.640 122.212 120.570 0.002 0.000 2.618 243 I HA 0.158 4.327 4.170 -0.001 0.000 0.284 243 I C -0.434 175.682 176.117 -0.002 0.000 1.146 243 I CA 0.247 61.547 61.300 0.000 0.000 1.425 243 I CB 0.782 38.782 38.000 0.001 0.000 1.383 243 I HN 0.237 nan 8.210 nan 0.000 0.562 244 V N 5.697 125.609 119.914 -0.003 0.000 2.409 244 V HA 0.531 4.651 4.120 -0.001 0.000 0.291 244 V C 0.147 176.238 176.094 -0.005 0.000 1.020 244 V CA -0.314 61.983 62.300 -0.005 0.000 0.848 244 V CB 1.676 33.496 31.823 -0.005 0.000 0.990 244 V HN 0.947 nan 8.190 nan 0.000 0.430 245 T N -0.213 114.338 114.554 -0.006 0.000 2.841 245 T HA 0.378 4.728 4.350 -0.001 0.000 0.296 245 T C 0.258 174.953 174.700 -0.008 0.000 1.166 245 T CA -0.278 61.818 62.100 -0.006 0.000 1.007 245 T CB 1.913 70.778 68.868 -0.005 0.000 1.253 245 T HN 0.580 nan 8.240 nan 0.000 0.511 246 D N 0.125 120.520 120.400 -0.008 0.000 2.363 246 D HA 0.078 4.718 4.640 -0.001 0.000 0.226 246 D C 0.402 176.696 176.300 -0.010 0.000 1.020 246 D CA -0.131 53.863 54.000 -0.010 0.000 0.892 246 D CB -0.681 40.112 40.800 -0.010 0.000 0.900 246 D HN 0.658 nan 8.370 nan 0.000 0.531 247 I N 1.204 121.769 120.570 -0.008 0.000 2.379 247 I HA 0.254 4.424 4.170 -0.001 0.000 0.290 247 I C 0.720 176.833 176.117 -0.007 0.000 1.063 247 I CA -0.899 60.397 61.300 -0.007 0.000 1.351 247 I CB 0.907 38.905 38.000 -0.004 0.000 1.410 247 I HN -0.036 nan 8.210 nan 0.000 0.505 248 A N 5.121 127.937 122.820 -0.008 0.000 2.546 248 A HA 0.418 4.737 4.320 -0.001 0.000 0.243 248 A C 1.272 178.855 177.584 -0.001 0.000 1.063 248 A CA 0.587 52.620 52.037 -0.007 0.000 0.757 248 A CB -0.296 18.700 19.000 -0.007 0.000 0.991 248 A HN 1.259 nan 8.150 nan 0.000 0.503 249 G N 2.111 110.911 108.800 -0.000 0.000 2.132 249 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.228 249 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.228 249 G C 0.754 175.654 174.900 0.001 0.000 1.000 249 G CA 0.791 45.893 45.100 0.003 0.000 0.693 249 G HN 0.988 nan 8.290 nan 0.000 0.515 250 T N 0.828 115.381 114.554 -0.002 0.000 2.614 250 T HA 0.013 4.363 4.350 -0.001 0.000 0.263 250 T C 1.590 176.290 174.700 -0.001 0.000 1.055 250 T CA 1.798 63.897 62.100 -0.002 0.000 1.162 250 T CB -0.217 68.648 68.868 -0.004 0.000 0.863 250 T HN 0.549 nan 8.240 nan 0.000 0.414 251 T N 2.246 116.798 114.554 -0.004 0.000 2.834 251 T HA 0.353 4.703 4.350 -0.001 0.000 0.298 251 T C 0.794 175.492 174.700 -0.003 0.000 0.966 251 T CA -0.093 62.004 62.100 -0.004 0.000 1.141 251 T CB 1.435 70.298 68.868 -0.009 0.000 0.905 251 T HN 0.195 nan 8.240 nan 0.000 0.535 252 R N 0.807 121.307 120.500 -0.000 0.000 2.342 252 R HA 0.191 4.530 4.340 -0.001 0.000 0.179 252 R C 0.197 176.498 176.300 0.002 0.000 0.989 252 R CA -0.198 55.904 56.100 0.002 0.000 1.125 252 R CB 0.179 30.483 30.300 0.007 0.000 1.211 252 R HN 0.501 nan 8.270 nan 0.000 0.568 253 D N 1.313 121.715 120.400 0.003 0.000 2.399 253 D HA 0.041 4.681 4.640 -0.001 0.000 0.241 253 D C -0.309 175.992 176.300 0.000 0.000 1.133 253 D CA 0.273 54.275 54.000 0.003 0.000 0.890 253 D CB 1.303 42.106 40.800 0.005 0.000 1.201 253 D HN -0.193 nan 8.370 nan 0.000 0.432 254 V N 3.445 123.359 119.914 0.000 0.000 2.521 254 V HA 0.086 4.206 4.120 -0.001 0.000 0.286 254 V C 0.483 176.581 176.094 0.006 0.000 1.034 254 V CA -0.069 62.230 62.300 -0.001 0.000 1.045 254 V CB 0.477 32.298 31.823 -0.002 0.000 0.974 254 V HN 0.235 nan 8.190 nan 0.000 0.480 255 L N 6.926 128.155 121.223 0.009 0.000 2.313 255 L HA 0.630 4.969 4.340 -0.001 0.000 0.283 255 L C 0.037 176.925 176.870 0.030 0.000 1.013 255 L CA -0.570 54.281 54.840 0.018 0.000 0.816 255 L CB 1.417 43.484 42.059 0.014 0.000 1.236 255 L HN 0.537 nan 8.230 nan 0.000 0.419 256 R N 2.804 123.331 120.500 0.045 0.000 2.387 256 R HA 0.519 4.858 4.340 -0.001 0.000 0.314 256 R C -0.999 175.359 176.300 0.097 0.000 0.958 256 R CA -0.819 55.328 56.100 0.079 0.000 0.846 256 R CB 2.309 32.663 30.300 0.089 0.000 1.147 256 R HN 0.448 nan 8.270 nan 0.000 0.447 257 E N 2.320 122.580 120.200 0.100 0.000 2.199 257 E HA 0.135 4.484 4.350 -0.001 0.000 0.265 257 E C -1.088 175.559 176.600 0.078 0.000 0.882 257 E CA -0.518 55.931 56.400 0.081 0.000 0.759 257 E CB 1.994 31.716 29.700 0.037 0.000 1.148 257 E HN 0.482 nan 8.360 nan 0.000 0.412 258 H N 4.642 123.693 119.070 -0.032 0.000 2.604 258 H HA 0.380 4.936 4.556 -0.000 0.000 0.306 258 H C -0.105 175.148 175.328 -0.125 0.000 1.075 258 H CA -0.185 55.752 56.048 -0.185 0.000 1.357 258 H CB 0.557 30.187 29.762 -0.219 0.000 1.426 258 H HN 0.551 nan 8.280 nan 0.000 0.470 259 I N 1.751 121.947 120.570 -0.624 0.000 3.264 259 I HA 0.474 4.644 4.170 -0.001 0.000 0.309 259 I C -1.218 174.557 176.117 -0.569 0.000 1.099 259 I CA -1.126 59.941 61.300 -0.388 0.000 0.989 259 I CB 2.526 40.422 38.000 -0.173 0.000 1.250 259 I HN 0.494 nan 8.210 nan 0.000 0.478 260 H N 1.196 120.114 119.070 -0.253 0.000 2.747 260 H HA 0.699 5.254 4.556 -0.001 0.000 0.371 260 H C -1.144 174.119 175.328 -0.110 0.000 1.161 260 H CA -0.506 55.437 56.048 -0.175 0.000 1.167 260 H CB 2.288 31.984 29.762 -0.110 0.000 1.732 260 H HN 0.474 nan 8.280 nan 0.000 0.544 261 I N 1.908 122.497 120.570 0.032 0.000 2.411 261 I HA 0.145 4.315 4.170 -0.001 0.000 0.284 261 I C -0.583 175.550 176.117 0.027 0.000 1.012 261 I CA -0.661 60.647 61.300 0.013 0.000 1.119 261 I CB 1.402 39.393 38.000 -0.015 0.000 1.261 261 I HN 0.667 nan 8.210 nan 0.000 0.448 262 D N 5.309 125.723 120.400 0.023 0.000 2.692 262 D HA -0.160 4.480 4.640 -0.001 0.000 0.233 262 D C 0.576 176.893 176.300 0.027 0.000 1.172 262 D CA 1.914 55.924 54.000 0.016 0.000 0.636 262 D CB -0.895 39.910 40.800 0.008 0.000 1.028 262 D HN 1.123 nan 8.370 nan 0.000 0.419 266 L N 0.762 121.660 121.223 -0.542 0.000 2.465 266 L HA 0.428 4.768 4.340 -0.001 0.000 0.257 266 L C -0.921 175.732 176.870 -0.361 0.000 0.988 266 L CA -0.762 53.906 54.840 -0.286 0.000 0.827 266 L CB 2.476 44.420 42.059 -0.191 0.000 1.397 266 L HN 0.524 nan 8.230 nan 0.000 0.410 267 H N 2.243 121.306 119.070 -0.012 0.000 2.504 267 H HA 0.486 5.042 4.556 -0.001 0.000 0.322 267 H C -0.605 174.723 175.328 -0.000 0.000 1.055 267 H CA -0.453 55.620 56.048 0.041 0.000 1.231 267 H CB 1.335 31.145 29.762 0.080 0.000 1.417 267 H HN 0.160 nan 8.280 nan 0.000 0.472 268 I N 5.102 125.717 120.570 0.075 0.000 2.336 268 I HA 0.264 4.434 4.170 -0.001 0.000 0.292 268 I C -0.028 176.126 176.117 0.062 0.000 0.991 268 I CA -0.450 60.878 61.300 0.046 0.000 1.227 268 I CB 0.842 38.847 38.000 0.009 0.000 1.366 268 I HN 0.566 nan 8.210 nan 0.000 0.466 269 I N 4.879 125.478 120.570 0.048 0.000 2.439 269 I HA 0.235 4.404 4.170 -0.001 0.000 0.285 269 I C -0.444 175.683 176.117 0.016 0.000 1.021 269 I CA -0.497 60.826 61.300 0.038 0.000 1.091 269 I CB 2.042 40.062 38.000 0.034 0.000 1.242 269 I HN 0.422 nan 8.210 nan 0.000 0.439 270 D N 4.670 125.076 120.400 0.010 0.000 2.210 270 D HA 0.585 5.225 4.640 -0.001 0.000 0.249 270 D C -0.453 175.839 176.300 -0.014 0.000 1.062 270 D CA 0.122 54.120 54.000 -0.003 0.000 0.891 270 D CB 1.394 42.194 40.800 0.000 0.000 1.186 270 D HN 0.599 nan 8.370 nan 0.000 0.432 271 T N -0.403 114.133 114.554 -0.030 0.000 2.896 271 T HA 0.742 5.092 4.350 -0.001 0.000 0.297 271 T C -0.291 174.380 174.700 -0.049 0.000 1.108 271 T CA -0.974 61.099 62.100 -0.046 0.000 1.004 271 T CB 1.155 69.975 68.868 -0.079 0.000 1.159 271 T HN 0.424 nan 8.240 nan 0.000 0.499 272 A N 0.998 123.790 122.820 -0.047 0.000 2.540 272 A HA 0.567 4.887 4.320 -0.001 0.000 0.239 272 A C 1.092 178.644 177.584 -0.053 0.000 1.061 272 A CA 0.075 52.090 52.037 -0.037 0.000 0.758 272 A CB -0.810 18.177 19.000 -0.022 0.000 0.991 272 A HN 1.445 nan 8.150 nan 0.000 0.502 273 G N 1.329 110.112 108.800 -0.027 0.000 2.380 273 G HA2 0.416 4.376 3.960 -0.001 0.000 0.242 273 G HA3 0.416 4.376 3.960 -0.001 0.000 0.242 273 G C -0.059 174.855 174.900 0.023 0.000 1.298 273 G CA -0.517 44.577 45.100 -0.009 0.000 0.878 273 G HN 0.751 nan 8.290 nan 0.000 0.542 274 L N 2.774 124.044 121.223 0.078 0.000 2.315 274 L HA 0.570 4.910 4.340 -0.001 0.000 0.283 274 L C 0.851 177.881 176.870 0.267 0.000 1.089 274 L CA -0.394 54.544 54.840 0.163 0.000 0.833 274 L CB 0.316 42.487 42.059 0.186 0.000 1.170 274 L HN 0.866 nan 8.230 nan 0.000 0.442 275 R N 1.385 122.013 120.500 0.212 0.000 2.756 275 R HA 0.416 4.756 4.340 -0.001 0.000 0.273 275 R C -1.324 175.071 176.300 0.158 0.000 1.030 275 R CA -1.038 55.164 56.100 0.169 0.000 0.887 275 R CB 1.079 31.430 30.300 0.085 0.000 1.274 275 R HN 0.155 nan 8.270 nan 0.000 0.461 276 E N 0.737 121.007 120.200 0.117 0.000 2.003 276 E HA 0.316 4.665 4.350 -0.001 0.000 0.279 276 E C -0.680 175.960 176.600 0.067 0.000 1.132 276 E CA -0.085 56.371 56.400 0.093 0.000 0.888 276 E CB 1.369 31.113 29.700 0.074 0.000 1.056 276 E HN 0.553 nan 8.360 nan 0.000 0.399 277 A N 2.148 125.008 122.820 0.067 0.000 2.303 277 A HA 0.324 4.643 4.320 -0.001 0.000 0.317 277 A C 1.165 178.772 177.584 0.039 0.000 1.149 277 A CA -0.357 51.709 52.037 0.048 0.000 0.822 277 A CB 0.804 19.833 19.000 0.048 0.000 1.131 277 A HN 0.556 nan 8.150 nan 0.000 0.493 278 S N 0.690 116.407 115.700 0.029 0.000 2.470 278 S HA -0.003 4.467 4.470 -0.001 0.000 0.222 278 S C 0.521 175.134 174.600 0.022 0.000 1.024 278 S CA 0.577 58.791 58.200 0.024 0.000 0.931 278 S CB -0.226 62.985 63.200 0.018 0.000 0.791 278 S HN 0.786 nan 8.310 nan 0.000 0.513 279 D N 1.980 122.393 120.400 0.021 0.000 2.383 279 D HA 0.053 4.693 4.640 -0.001 0.000 0.252 279 D C 0.791 177.104 176.300 0.021 0.000 1.166 279 D CA 0.102 54.113 54.000 0.018 0.000 0.879 279 D CB 1.087 41.896 40.800 0.016 0.000 1.164 279 D HN 0.421 nan 8.370 nan 0.000 0.462 280 E N 2.451 122.663 120.200 0.019 0.000 2.077 280 E HA -0.147 4.203 4.350 -0.001 0.000 0.193 280 E C 1.814 178.427 176.600 0.021 0.000 0.989 280 E CA 0.869 57.281 56.400 0.020 0.000 0.800 280 E CB 0.343 30.053 29.700 0.016 0.000 0.746 280 E HN 0.422 nan 8.360 nan 0.000 0.452 281 V N 1.130 121.055 119.914 0.018 0.000 2.427 281 V HA -0.219 3.901 4.120 -0.001 0.000 0.248 281 V C 2.352 178.458 176.094 0.020 0.000 1.051 281 V CA 2.023 64.333 62.300 0.017 0.000 1.048 281 V CB -0.522 31.308 31.823 0.013 0.000 0.666 281 V HN 0.333 nan 8.190 nan 0.000 0.456 282 E N 0.250 120.462 120.200 0.021 0.000 2.077 282 E HA -0.248 4.101 4.350 -0.001 0.000 0.193 282 E C 2.494 179.116 176.600 0.036 0.000 0.989 282 E CA 1.272 57.687 56.400 0.024 0.000 0.800 282 E CB -0.043 29.671 29.700 0.023 0.000 0.746 282 E HN 0.501 nan 8.360 nan 0.000 0.452 283 R N 0.084 120.608 120.500 0.040 0.000 2.103 283 R HA -0.170 4.170 4.340 -0.001 0.000 0.242 283 R C 2.478 178.811 176.300 0.055 0.000 1.142 283 R CA 1.666 57.797 56.100 0.053 0.000 0.960 283 R CB -0.344 29.984 30.300 0.046 0.000 0.858 283 R HN 0.306 nan 8.270 nan 0.000 0.439 284 I N -0.373 120.221 120.570 0.040 0.000 2.202 284 I HA -0.172 3.997 4.170 -0.001 0.000 0.242 284 I C 2.576 178.716 176.117 0.038 0.000 1.091 284 I CA 1.425 62.748 61.300 0.038 0.000 1.368 284 I CB -0.697 37.319 38.000 0.026 0.000 1.058 284 I HN 0.322 nan 8.210 nan 0.000 0.410 285 G N 1.186 110.004 108.800 0.030 0.000 2.469 285 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.220 285 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.220 285 G C 1.690 176.602 174.900 0.019 0.000 1.136 285 G CA 0.792 45.904 45.100 0.019 0.000 0.759 285 G HN 0.340 nan 8.290 nan 0.000 0.562 286 I N 0.285 120.880 120.570 0.041 0.000 2.286 286 I HA -0.082 4.088 4.170 -0.001 0.000 0.245 286 I C 2.727 178.922 176.117 0.131 0.000 1.104 286 I CA 0.948 62.280 61.300 0.054 0.000 1.397 286 I CB -0.259 37.801 38.000 0.099 0.000 1.072 286 I HN 0.245 nan 8.210 nan 0.000 0.417 287 E N 0.877 121.167 120.200 0.150 0.000 2.070 287 E HA -0.256 4.094 4.350 -0.001 0.000 0.197 287 E C 2.327 179.008 176.600 0.134 0.000 1.004 287 E CA 1.279 57.781 56.400 0.170 0.000 0.805 287 E CB -0.157 29.602 29.700 0.100 0.000 0.744 287 E HN 0.430 nan 8.360 nan 0.000 0.451 288 R N 0.408 120.950 120.500 0.071 0.000 2.096 288 R HA -0.105 4.235 4.340 -0.001 0.000 0.235 288 R C 2.408 178.720 176.300 0.020 0.000 1.127 288 R CA 0.993 57.117 56.100 0.041 0.000 0.968 288 R CB -0.338 29.974 30.300 0.020 0.000 0.861 288 R HN 0.130 nan 8.270 nan 0.000 0.440 289 A N 0.652 123.461 122.820 -0.019 0.000 1.865 289 A HA -0.197 4.123 4.320 -0.001 0.000 0.217 289 A C 1.842 179.347 177.584 -0.132 0.000 1.191 289 A CA 1.269 53.236 52.037 -0.117 0.000 0.623 289 A CB -1.000 17.870 19.000 -0.217 0.000 0.826 289 A HN 0.466 nan 8.150 nan 0.000 0.444 290 W N -0.049 121.217 121.300 -0.057 0.000 2.338 290 W HA -0.234 4.425 4.660 -0.001 0.000 0.304 290 W C 2.722 179.185 176.519 -0.093 0.000 1.212 290 W CA 1.597 58.879 57.345 -0.105 0.000 1.264 290 W CB -0.169 29.230 29.460 -0.102 0.000 1.142 290 W HN 0.598 nan 8.180 nan 0.000 0.512 291 Q N 0.592 120.492 119.800 0.166 0.000 2.096 291 Q HA -0.248 4.092 4.340 -0.001 0.000 0.204 291 Q C 1.882 177.907 176.000 0.042 0.000 0.982 291 Q CA 1.680 57.532 55.803 0.081 0.000 0.850 291 Q CB -0.284 28.487 28.738 0.056 0.000 0.901 291 Q HN 0.191 nan 8.270 nan 0.000 0.422 292 E N 0.708 120.920 120.200 0.019 0.000 2.077 292 E HA -0.144 4.206 4.350 -0.001 0.000 0.193 292 E C 2.117 178.716 176.600 -0.002 0.000 0.989 292 E CA 1.076 57.475 56.400 -0.001 0.000 0.800 292 E CB -0.223 29.467 29.700 -0.017 0.000 0.746 292 E HN 0.530 nan 8.360 nan 0.000 0.452 293 I N 1.092 121.653 120.570 -0.017 0.000 2.202 293 I HA -0.247 3.922 4.170 -0.001 0.000 0.242 293 I C 2.226 178.351 176.117 0.012 0.000 1.091 293 I CA 1.152 62.435 61.300 -0.028 0.000 1.368 293 I CB -0.282 37.630 38.000 -0.146 0.000 1.058 293 I HN 0.067 nan 8.210 nan 0.000 0.410 294 E N 0.467 120.690 120.200 0.039 0.000 2.160 294 E HA -0.259 4.091 4.350 -0.001 0.000 0.195 294 E C 1.785 178.395 176.600 0.016 0.000 0.991 294 E CA 1.039 57.455 56.400 0.027 0.000 0.810 294 E CB -0.066 29.651 29.700 0.029 0.000 0.742 294 E HN 0.607 nan 8.360 nan 0.000 0.466 295 Q N -0.108 119.701 119.800 0.015 0.000 2.319 295 Q HA 0.240 4.579 4.340 -0.001 0.000 0.202 295 Q C 0.088 176.095 176.000 0.010 0.000 0.896 295 Q CA -0.366 55.442 55.803 0.008 0.000 0.942 295 Q CB 0.933 29.672 28.738 0.002 0.000 1.083 295 Q HN 0.070 nan 8.270 nan 0.000 0.510 296 A N 1.124 123.956 122.820 0.019 0.000 2.466 296 A HA -0.020 4.300 4.320 -0.001 0.000 0.238 296 A C 0.396 177.999 177.584 0.031 0.000 1.074 296 A CA -0.082 51.971 52.037 0.027 0.000 0.774 296 A CB 0.335 19.359 19.000 0.041 0.000 1.015 296 A HN 0.132 nan 8.150 nan 0.000 0.498 297 D N -0.199 120.220 120.400 0.033 0.000 2.213 297 D HA 0.044 4.684 4.640 -0.001 0.000 0.205 297 D C 0.817 177.142 176.300 0.042 0.000 0.961 297 D CA 1.119 55.139 54.000 0.032 0.000 0.853 297 D CB 0.250 41.066 40.800 0.028 0.000 0.967 297 D HN 0.592 nan 8.370 nan 0.000 0.496 298 R N 0.274 120.806 120.500 0.053 0.000 2.584 298 R HA 0.406 4.745 4.340 -0.001 0.000 0.276 298 R C -1.857 174.499 176.300 0.092 0.000 1.046 298 R CA -0.466 55.678 56.100 0.073 0.000 0.906 298 R CB 1.930 32.268 30.300 0.062 0.000 1.215 298 R HN -0.278 nan 8.270 nan 0.000 0.449 299 V N 5.378 125.367 119.914 0.125 0.000 2.483 299 V HA 0.399 4.519 4.120 -0.001 0.000 0.295 299 V C -0.044 176.146 176.094 0.160 0.000 1.035 299 V CA -0.778 61.612 62.300 0.150 0.000 0.896 299 V CB 1.654 33.608 31.823 0.219 0.000 0.986 299 V HN 0.619 nan 8.190 nan 0.000 0.447 300 L N 5.386 126.689 121.223 0.134 0.000 2.272 300 L HA 0.437 4.776 4.340 -0.001 0.000 0.284 300 L C -0.261 176.681 176.870 0.120 0.000 1.045 300 L CA -0.040 54.873 54.840 0.121 0.000 0.842 300 L CB 0.480 42.589 42.059 0.082 0.000 1.224 300 L HN 0.593 nan 8.230 nan 0.000 0.430 304 D N 4.195 124.548 120.400 -0.079 0.000 2.342 304 D HA 0.292 4.932 4.640 -0.001 0.000 0.260 304 D C 1.304 177.579 176.300 -0.041 0.000 1.278 304 D CA 0.940 54.907 54.000 -0.055 0.000 0.910 304 D CB 1.550 42.315 40.800 -0.059 0.000 1.079 304 D HN 0.855 nan 8.370 nan 0.000 0.496 305 G N 2.835 111.618 108.800 -0.028 0.000 2.479 305 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.220 305 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.220 305 G C 1.440 176.329 174.900 -0.019 0.000 1.115 305 G CA 1.356 46.445 45.100 -0.018 0.000 0.757 305 G HN 0.614 nan 8.290 nan 0.000 0.560 306 T N -1.232 113.308 114.554 -0.024 0.000 3.072 306 T HA -0.087 4.262 4.350 -0.001 0.000 0.266 306 T C 2.282 176.965 174.700 -0.028 0.000 1.127 306 T CA 1.919 64.005 62.100 -0.023 0.000 1.107 306 T CB -0.448 68.406 68.868 -0.023 0.000 0.910 306 T HN 0.341 nan 8.240 nan 0.000 0.513 307 T N -1.925 112.607 114.554 -0.036 0.000 3.054 307 T HA 0.267 4.617 4.350 -0.001 0.000 0.259 307 T C 0.766 175.443 174.700 -0.038 0.000 1.092 307 T CA 0.543 62.616 62.100 -0.045 0.000 1.121 307 T CB 0.026 68.855 68.868 -0.066 0.000 0.912 307 T HN 0.490 nan 8.240 nan 0.000 0.489 308 T N 1.208 115.746 114.554 -0.027 0.000 2.886 308 T HA 0.320 4.670 4.350 -0.001 0.000 0.330 308 T C -1.223 173.473 174.700 -0.007 0.000 1.488 308 T CA -0.281 61.809 62.100 -0.017 0.000 1.054 308 T CB 1.693 70.553 68.868 -0.014 0.000 1.348 308 T HN 0.169 nan 8.240 nan 0.000 0.489 309 D N 1.476 121.874 120.400 -0.003 0.000 2.349 309 D HA 0.303 4.942 4.640 -0.001 0.000 0.214 309 D C 0.892 177.196 176.300 0.007 0.000 1.063 309 D CA -0.232 53.769 54.000 0.001 0.000 0.847 309 D CB -0.020 40.780 40.800 -0.001 0.000 0.933 309 D HN 0.635 nan 8.370 nan 0.000 0.513 310 A N 0.108 122.936 122.820 0.013 0.000 2.366 310 A HA 0.400 4.720 4.320 -0.001 0.000 0.249 310 A C 0.926 178.526 177.584 0.026 0.000 1.084 310 A CA -0.414 51.634 52.037 0.019 0.000 0.794 310 A CB 1.394 20.409 19.000 0.026 0.000 1.034 310 A HN 0.051 nan 8.150 nan 0.000 0.491 311 V N -0.014 119.912 119.914 0.020 0.000 3.431 311 V HA 0.091 4.211 4.120 -0.001 0.000 0.255 311 V C 0.171 176.259 176.094 -0.010 0.000 1.403 311 V CA 0.544 62.852 62.300 0.014 0.000 1.101 311 V CB 0.343 32.172 31.823 0.009 0.000 0.891 311 V HN 0.918 nan 8.190 nan 0.000 0.446 312 D N 1.515 121.905 120.400 -0.016 0.000 2.295 312 D HA 0.177 4.816 4.640 -0.001 0.000 0.248 312 D C -1.509 174.708 176.300 -0.139 0.000 1.154 312 D CA -1.924 52.042 54.000 -0.056 0.000 0.857 312 D CB 2.225 43.019 40.800 -0.011 0.000 1.117 312 D HN 0.117 nan 8.370 nan 0.000 0.468 313 P HA -0.111 nan 4.420 nan 0.000 0.218 313 P C 0.972 178.061 177.300 -0.351 0.000 1.149 313 P CA 0.745 63.426 63.100 -0.697 0.000 0.817 313 P CB 0.239 31.164 31.700 -1.291 0.000 0.785 314 A N 0.259 122.967 122.820 -0.186 0.000 1.969 314 A HA -0.150 4.170 4.320 -0.001 0.000 0.218 314 A C 2.251 179.858 177.584 0.039 0.000 1.169 314 A CA 1.315 53.336 52.037 -0.026 0.000 0.635 314 A CB -0.762 18.246 19.000 0.014 0.000 0.810 314 A HN 0.050 nan 8.150 nan 0.000 0.445 315 E N -0.060 120.153 120.200 0.021 0.000 2.051 315 E HA -0.025 4.325 4.350 -0.001 0.000 0.189 315 E C 1.962 178.614 176.600 0.087 0.000 0.979 315 E CA 0.809 57.239 56.400 0.049 0.000 0.803 315 E CB -0.353 29.365 29.700 0.030 0.000 0.761 315 E HN 0.708 nan 8.360 nan 0.000 0.451 316 I N -0.870 119.766 120.570 0.109 0.000 2.315 316 I HA -0.175 3.995 4.170 -0.001 0.000 0.248 316 I C 0.895 177.190 176.117 0.297 0.000 1.117 316 I CA 0.774 62.186 61.300 0.186 0.000 1.404 316 I CB 0.172 38.345 38.000 0.288 0.000 1.071 316 I HN 0.103 nan 8.210 nan 0.000 0.419 317 W N 1.542 122.938 121.300 0.160 0.000 1.851 317 W HA 0.302 4.962 4.660 -0.000 0.000 0.303 317 W C -2.572 174.070 176.519 0.206 0.000 0.969 317 W CA -2.576 54.901 57.345 0.221 0.000 1.537 317 W CB 0.328 30.004 29.460 0.360 0.000 1.682 317 W HN -0.095 nan 8.180 nan 0.000 0.367 318 P HA -0.257 nan 4.420 nan 0.000 0.216 318 P C 1.732 179.215 177.300 0.305 0.000 1.153 318 P CA 2.615 65.885 63.100 0.283 0.000 0.858 318 P CB 0.327 32.142 31.700 0.192 0.000 0.789 319 E N -0.755 119.700 120.200 0.425 0.000 2.077 319 E HA -0.211 4.138 4.350 -0.001 0.000 0.193 319 E C 2.092 178.802 176.600 0.182 0.000 0.989 319 E CA 1.068 57.642 56.400 0.290 0.000 0.800 319 E CB -1.617 28.288 29.700 0.341 0.000 0.746 319 E HN 0.249 nan 8.360 nan 0.000 0.452 320 F N 2.395 122.303 119.950 -0.071 0.000 2.025 320 F HA -0.226 4.301 4.527 -0.000 0.000 0.297 320 F C 2.303 178.084 175.800 -0.032 0.000 1.132 320 F CA 1.527 59.393 58.000 -0.222 0.000 1.191 320 F CB -0.214 38.294 39.000 -0.820 0.000 0.963 320 F HN -0.135 nan 8.300 nan 0.000 0.481 321 I N 0.664 121.463 120.570 0.382 0.000 2.286 321 I HA -0.250 3.920 4.170 -0.001 0.000 0.248 321 I C 2.604 178.782 176.117 0.103 0.000 1.115 321 I CA 1.531 62.969 61.300 0.231 0.000 1.392 321 I CB -2.173 35.896 38.000 0.114 0.000 1.065 321 I HN 0.293 nan 8.210 nan 0.000 0.418 322 A N 1.215 124.086 122.820 0.084 0.000 2.168 322 A HA -0.127 4.193 4.320 -0.001 0.000 0.215 322 A C 2.090 179.661 177.584 -0.022 0.000 1.152 322 A CA 0.589 52.648 52.037 0.035 0.000 0.716 322 A CB -0.498 18.530 19.000 0.047 0.000 0.794 322 A HN 0.583 nan 8.150 nan 0.000 0.465 323 R N -0.816 119.638 120.500 -0.077 0.000 2.388 323 R HA 0.477 4.817 4.340 -0.001 0.000 0.247 323 R C -0.538 175.684 176.300 -0.131 0.000 0.931 323 R CA -0.164 55.843 56.100 -0.154 0.000 1.082 323 R CB -0.312 29.802 30.300 -0.311 0.000 1.135 323 R HN 0.345 nan 8.270 nan 0.000 0.525 324 L N 1.197 122.380 121.223 -0.066 0.000 2.341 324 L HA 0.574 4.914 4.340 -0.001 0.000 0.267 324 L C -2.328 174.543 176.870 0.002 0.000 1.009 324 L CA -2.908 51.913 54.840 -0.031 0.000 0.819 324 L CB 1.936 43.989 42.059 -0.009 0.000 1.323 324 L HN -0.106 nan 8.230 nan 0.000 0.425 325 P HA 0.064 nan 4.420 nan 0.000 0.268 325 P C 0.077 177.397 177.300 0.033 0.000 1.205 325 P CA -0.151 62.957 63.100 0.014 0.000 0.771 325 P CB 0.919 32.626 31.700 0.011 0.000 0.858 326 A N 3.551 126.389 122.820 0.029 0.000 2.121 326 A HA -0.187 4.133 4.320 -0.001 0.000 0.218 326 A C 1.688 179.293 177.584 0.035 0.000 1.154 326 A CA 1.592 53.653 52.037 0.040 0.000 0.679 326 A CB -0.747 18.269 19.000 0.027 0.000 0.795 326 A HN 0.633 nan 8.150 nan 0.000 0.458 327 K N -0.839 119.576 120.400 0.025 0.000 2.400 327 K HA 0.198 4.518 4.320 -0.001 0.000 0.194 327 K C 0.411 177.030 176.600 0.033 0.000 1.033 327 K CA 0.005 56.303 56.287 0.018 0.000 1.021 327 K CB -0.568 31.938 32.500 0.010 0.000 0.808 327 K HN 0.241 nan 8.250 nan 0.000 0.505 328 L N 3.276 124.528 121.223 0.049 0.000 2.534 328 L HA 0.202 4.542 4.340 -0.001 0.000 0.271 328 L C -2.495 174.430 176.870 0.091 0.000 1.178 328 L CA -2.076 52.802 54.840 0.063 0.000 0.907 328 L CB -0.082 42.017 42.059 0.067 0.000 1.164 328 L HN 0.060 nan 8.230 nan 0.000 0.482 329 P HA 0.215 nan 4.420 nan 0.000 0.266 329 P C -0.933 176.461 177.300 0.157 0.000 1.215 329 P CA 0.518 63.684 63.100 0.109 0.000 0.763 329 P CB 0.310 32.059 31.700 0.083 0.000 0.806 330 I N 2.716 123.420 120.570 0.224 0.000 2.468 330 I HA 0.216 4.386 4.170 -0.001 0.000 0.285 330 I C -0.083 176.154 176.117 0.201 0.000 1.039 330 I CA -0.252 61.168 61.300 0.201 0.000 1.074 330 I CB 2.014 40.085 38.000 0.118 0.000 1.228 330 I HN 0.125 nan 8.210 nan 0.000 0.436 331 T N 5.570 120.217 114.554 0.155 0.000 2.771 331 T HA 0.374 4.723 4.350 -0.001 0.000 0.281 331 T C -0.054 174.684 174.700 0.063 0.000 0.982 331 T CA -0.411 61.753 62.100 0.106 0.000 0.978 331 T CB 1.606 70.563 68.868 0.149 0.000 0.930 331 T HN 0.125 nan 8.240 nan 0.000 0.447 332 V N 4.671 124.592 119.914 0.011 0.000 2.455 332 V HA 0.260 4.379 4.120 -0.001 0.000 0.273 332 V C 0.092 176.218 176.094 0.053 0.000 1.045 332 V CA -0.443 61.897 62.300 0.065 0.000 0.976 332 V CB 1.117 32.939 31.823 -0.001 0.000 0.993 332 V HN 0.658 nan 8.190 nan 0.000 0.475 333 V N 6.640 126.600 119.914 0.078 0.000 2.350 333 V HA 0.402 4.522 4.120 -0.001 0.000 0.285 333 V C 0.341 176.448 176.094 0.022 0.000 1.014 333 V CA -0.777 61.540 62.300 0.029 0.000 0.831 333 V CB 1.327 33.161 31.823 0.019 0.000 1.000 333 V HN 0.780 nan 8.190 nan 0.000 0.433 334 R N 4.000 124.509 120.500 0.015 0.000 2.272 334 R HA 0.255 4.594 4.340 -0.001 0.000 0.334 334 R C 0.252 176.548 176.300 -0.006 0.000 1.117 334 R CA -0.056 56.047 56.100 0.006 0.000 0.966 334 R CB 0.384 30.689 30.300 0.008 0.000 1.049 334 R HN 0.744 nan 8.270 nan 0.000 0.477 335 N N 1.615 120.305 118.700 -0.015 0.000 2.413 335 N HA 0.059 4.799 4.740 -0.001 0.000 0.266 335 N C -0.327 175.173 175.510 -0.017 0.000 1.238 335 N CA -0.409 52.630 53.050 -0.017 0.000 0.972 335 N CB 0.575 39.047 38.487 -0.024 0.000 1.210 335 N HN 0.409 nan 8.380 nan 0.000 0.547 336 K N -1.001 119.390 120.400 -0.015 0.000 3.192 336 K HA -0.204 4.115 4.320 -0.001 0.000 0.278 336 K C 0.567 177.160 176.600 -0.011 0.000 1.164 336 K CA 0.486 56.765 56.287 -0.014 0.000 0.816 336 K CB -2.001 30.488 32.500 -0.018 0.000 1.256 336 K HN 0.611 nan 8.250 nan 0.000 0.497 337 A N 1.697 124.512 122.820 -0.009 0.000 2.131 337 A HA -0.222 4.098 4.320 -0.001 0.000 0.220 337 A C 1.999 179.579 177.584 -0.006 0.000 1.158 337 A CA 1.872 53.905 52.037 -0.007 0.000 0.665 337 A CB -0.298 18.699 19.000 -0.005 0.000 0.795 337 A HN 0.632 nan 8.150 nan 0.000 0.460 338 D N 0.308 120.704 120.400 -0.007 0.000 2.178 338 D HA -0.166 4.473 4.640 -0.001 0.000 0.201 338 D C 1.598 177.894 176.300 -0.007 0.000 0.980 338 D CA 1.109 55.105 54.000 -0.006 0.000 0.842 338 D CB -0.358 40.438 40.800 -0.006 0.000 0.948 338 D HN 0.403 nan 8.370 nan 0.000 0.472 339 I N 1.584 122.149 120.570 -0.008 0.000 2.400 339 I HA -0.127 4.042 4.170 -0.001 0.000 0.248 339 I C 2.658 178.770 176.117 -0.008 0.000 1.109 339 I CA 1.481 62.775 61.300 -0.009 0.000 1.425 339 I CB -1.501 36.492 38.000 -0.011 0.000 1.094 339 I HN 0.200 nan 8.210 nan 0.000 0.425 340 T N -1.413 113.135 114.554 -0.009 0.000 3.055 340 T HA 0.114 4.463 4.350 -0.001 0.000 0.265 340 T C 1.669 176.365 174.700 -0.006 0.000 1.111 340 T CA 0.827 62.922 62.100 -0.008 0.000 1.118 340 T CB -0.209 68.654 68.868 -0.008 0.000 0.909 340 T HN 0.494 nan 8.240 nan 0.000 0.501 341 G N 1.288 110.085 108.800 -0.005 0.000 2.153 341 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.252 341 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.252 341 G C -0.187 174.711 174.900 -0.004 0.000 0.994 341 G CA 0.297 45.395 45.100 -0.004 0.000 0.698 341 G HN 0.696 nan 8.290 nan 0.000 0.521 342 E N 0.397 120.595 120.200 -0.004 0.000 2.408 342 E HA 0.358 4.708 4.350 -0.001 0.000 0.259 342 E C 0.483 177.081 176.600 -0.003 0.000 1.110 342 E CA 0.356 56.754 56.400 -0.003 0.000 0.929 342 E CB 0.390 30.088 29.700 -0.003 0.000 0.971 342 E HN 0.154 nan 8.360 nan 0.000 0.438 343 T N 2.729 117.282 114.554 -0.002 0.000 2.814 343 T HA 0.191 4.541 4.350 -0.001 0.000 0.297 343 T C 0.161 174.859 174.700 -0.002 0.000 0.956 343 T CA -0.369 61.730 62.100 -0.002 0.000 1.123 343 T CB 0.156 69.023 68.868 -0.001 0.000 0.902 343 T HN 0.190 nan 8.240 nan 0.000 0.528 344 L N 3.312 124.534 121.223 -0.002 0.000 2.371 344 L HA 0.682 5.022 4.340 -0.001 0.000 0.272 344 L C 1.031 177.900 176.870 -0.002 0.000 1.124 344 L CA -0.203 54.635 54.840 -0.002 0.000 0.816 344 L CB 0.621 42.679 42.059 -0.001 0.000 1.129 344 L HN 0.916 nan 8.230 nan 0.000 0.448 348 E N 0.263 120.459 120.200 -0.006 0.000 2.352 348 E HA 0.614 4.964 4.350 -0.001 0.000 0.280 348 E C -2.171 174.438 176.600 0.014 0.000 0.930 348 E CA -0.608 55.794 56.400 0.003 0.000 0.765 348 E CB 2.164 31.864 29.700 0.001 0.000 1.219 348 E HN 0.477 nan 8.360 nan 0.000 0.434 349 V N 4.756 124.692 119.914 0.037 0.000 2.612 349 V HA 0.324 4.444 4.120 -0.001 0.000 0.301 349 V C -0.525 175.616 176.094 0.079 0.000 1.059 349 V CA -0.189 62.140 62.300 0.047 0.000 0.886 349 V CB 1.348 33.195 31.823 0.040 0.000 1.007 349 V HN 0.956 nan 8.190 nan 0.000 0.426 350 N N 5.092 123.815 118.700 0.038 0.000 2.707 350 N HA -0.172 4.567 4.740 -0.001 0.000 0.253 350 N C 1.057 176.506 175.510 -0.102 0.000 0.998 350 N CA 1.973 55.030 53.050 0.011 0.000 0.751 350 N CB -0.990 37.535 38.487 0.063 0.000 0.920 350 N HN 2.102 nan 8.380 nan 0.000 0.539 351 G N -1.482 107.254 108.800 -0.107 0.000 2.205 351 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.261 351 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.261 351 G C -0.161 174.599 174.900 -0.233 0.000 0.980 351 G CA 0.490 45.480 45.100 -0.183 0.000 0.632 351 G HN 0.720 nan 8.290 nan 0.000 0.533 352 H N 1.056 120.115 119.070 -0.018 0.000 2.527 352 H HA 0.604 5.160 4.556 -0.001 0.000 0.321 352 H C 0.907 176.213 175.328 -0.037 0.000 1.087 352 H CA 0.067 56.100 56.048 -0.024 0.000 1.337 352 H CB 1.331 31.059 29.762 -0.056 0.000 1.440 352 H HN 0.552 nan 8.280 nan 0.000 0.490 353 A N 3.357 126.215 122.820 0.063 0.000 2.520 353 A HA 0.205 4.524 4.320 -0.001 0.000 0.235 353 A C -0.060 177.479 177.584 -0.076 0.000 1.065 353 A CA -0.080 51.912 52.037 -0.075 0.000 0.764 353 A CB -0.051 18.755 19.000 -0.324 0.000 1.002 353 A HN 0.511 nan 8.150 nan 0.000 0.502 354 L N 3.377 124.547 121.223 -0.089 0.000 2.446 354 L HA 0.667 5.007 4.340 -0.001 0.000 0.268 354 L C -1.105 175.725 176.870 -0.066 0.000 0.975 354 L CA -0.014 54.794 54.840 -0.054 0.000 0.848 354 L CB 1.065 43.113 42.059 -0.018 0.000 1.225 354 L HN 0.574 nan 8.230 nan 0.000 0.410 355 I N 4.787 125.320 120.570 -0.063 0.000 2.406 355 I HA 0.513 4.682 4.170 -0.001 0.000 0.290 355 I C -0.165 175.939 176.117 -0.021 0.000 0.999 355 I CA -0.657 60.613 61.300 -0.051 0.000 1.124 355 I CB 1.645 39.606 38.000 -0.064 0.000 1.289 355 I HN 0.531 nan 8.210 nan 0.000 0.441 356 R N 6.690 127.181 120.500 -0.015 0.000 2.338 356 R HA 0.770 5.110 4.340 -0.001 0.000 0.317 356 R C -1.229 175.067 176.300 -0.005 0.000 0.968 356 R CA -0.636 55.460 56.100 -0.007 0.000 0.849 356 R CB 1.493 31.789 30.300 -0.006 0.000 1.128 356 R HN 0.455 nan 8.270 nan 0.000 0.448 357 L N -1.286 119.935 121.223 -0.004 0.000 2.801 357 L HA 0.634 4.973 4.340 -0.001 0.000 0.264 357 L C -0.843 176.025 176.870 -0.004 0.000 1.086 357 L CA -0.773 54.065 54.840 -0.002 0.000 0.920 357 L CB 1.809 43.869 42.059 0.001 0.000 1.529 357 L HN 0.358 nan 8.230 nan 0.000 0.399 358 S N -0.582 115.116 115.700 -0.003 0.000 2.733 358 S HA 0.748 5.217 4.470 -0.001 0.000 0.307 358 S C 0.740 175.338 174.600 -0.004 0.000 1.127 358 S CA 0.019 58.216 58.200 -0.005 0.000 1.097 358 S CB 1.085 64.282 63.200 -0.005 0.000 1.003 358 S HN 1.223 nan 8.310 nan 0.000 0.477 359 A N 5.153 127.969 122.820 -0.006 0.000 1.933 359 A HA -0.069 4.251 4.320 -0.001 0.000 0.218 359 A C 2.087 179.668 177.584 -0.004 0.000 1.175 359 A CA 1.521 53.555 52.037 -0.004 0.000 0.628 359 A CB -0.499 18.497 19.000 -0.007 0.000 0.814 359 A HN 0.862 nan 8.150 nan 0.000 0.444 360 R N -0.218 120.279 120.500 -0.006 0.000 2.081 360 R HA -0.132 4.207 4.340 -0.001 0.000 0.235 360 R C 2.039 178.337 176.300 -0.004 0.000 1.131 360 R CA 2.166 58.263 56.100 -0.005 0.000 0.960 360 R CB -0.428 29.868 30.300 -0.007 0.000 0.856 360 R HN 0.612 nan 8.270 nan 0.000 0.436 361 T N -3.974 110.578 114.554 -0.003 0.000 3.081 361 T HA 0.234 4.584 4.350 -0.001 0.000 0.250 361 T C 1.314 176.014 174.700 -0.001 0.000 1.100 361 T CA 0.457 62.555 62.100 -0.002 0.000 1.038 361 T CB 0.699 69.566 68.868 -0.003 0.000 0.962 361 T HN 0.455 nan 8.240 nan 0.000 0.516 362 G N 1.445 110.244 108.800 -0.001 0.000 2.184 362 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.264 362 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.264 362 G C -0.198 174.703 174.900 0.002 0.000 0.975 362 G CA 0.096 45.196 45.100 0.001 0.000 0.642 362 G HN 0.660 nan 8.290 nan 0.000 0.536 363 E N 0.049 120.249 120.200 0.001 0.000 2.366 363 E HA 0.412 4.762 4.350 -0.001 0.000 0.266 363 E C 1.381 177.983 176.600 0.002 0.000 1.015 363 E CA 0.551 56.952 56.400 0.001 0.000 0.906 363 E CB 0.471 30.171 29.700 0.000 0.000 0.979 363 E HN 1.293 nan 8.360 nan 0.000 0.443 364 G N 2.147 110.950 108.800 0.004 0.000 2.162 364 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.260 364 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.260 364 G C 0.944 175.850 174.900 0.010 0.000 0.976 364 G CA 0.373 45.476 45.100 0.006 0.000 0.655 364 G HN 0.448 nan 8.290 nan 0.000 0.533 365 V N 0.471 120.391 119.914 0.010 0.000 2.515 365 V HA -0.104 4.015 4.120 -0.001 0.000 0.250 365 V C 2.516 178.621 176.094 0.019 0.000 1.058 365 V CA 2.379 64.687 62.300 0.014 0.000 1.064 365 V CB -0.307 31.521 31.823 0.010 0.000 0.675 365 V HN 0.380 nan 8.190 nan 0.000 0.461 366 D N 0.140 120.550 120.400 0.016 0.000 2.178 366 D HA -0.118 4.522 4.640 -0.001 0.000 0.201 366 D C 2.160 178.476 176.300 0.028 0.000 0.980 366 D CA 1.012 55.023 54.000 0.018 0.000 0.842 366 D CB -0.157 40.651 40.800 0.014 0.000 0.948 366 D HN 0.311 nan 8.370 nan 0.000 0.472 367 V N 0.972 120.903 119.914 0.028 0.000 2.287 367 V HA -0.232 3.888 4.120 -0.001 0.000 0.248 367 V C 2.462 178.595 176.094 0.066 0.000 1.053 367 V CA 1.182 63.505 62.300 0.037 0.000 1.027 367 V CB -0.445 31.391 31.823 0.021 0.000 0.646 367 V HN 0.178 nan 8.190 nan 0.000 0.447 368 L N 0.154 121.414 121.223 0.061 0.000 2.056 368 L HA -0.120 4.220 4.340 -0.001 0.000 0.207 368 L C 2.579 179.510 176.870 0.103 0.000 1.078 368 L CA 1.838 56.738 54.840 0.099 0.000 0.749 368 L CB -0.699 41.401 42.059 0.069 0.000 0.901 368 L HN 0.168 nan 8.230 nan 0.000 0.433 369 R N -0.189 120.344 120.500 0.056 0.000 2.083 369 R HA -0.187 4.153 4.340 -0.001 0.000 0.237 369 R C 2.087 178.406 176.300 0.030 0.000 1.137 369 R CA 2.077 58.196 56.100 0.031 0.000 0.951 369 R CB -0.794 29.516 30.300 0.017 0.000 0.851 369 R HN 0.600 nan 8.270 nan 0.000 0.434 370 N N -0.377 118.351 118.700 0.045 0.000 2.104 370 N HA -0.225 4.515 4.740 -0.001 0.000 0.190 370 N C 1.949 177.493 175.510 0.057 0.000 1.024 370 N CA 0.991 54.067 53.050 0.043 0.000 0.853 370 N CB -0.297 38.219 38.487 0.049 0.000 1.008 370 N HN 0.369 nan 8.380 nan 0.000 0.424 371 H N 1.485 120.560 119.070 0.008 0.000 2.352 371 H HA -0.075 4.481 4.556 -0.000 0.000 0.299 371 H C 2.036 177.371 175.328 0.011 0.000 1.097 371 H CA 1.171 57.227 56.048 0.012 0.000 1.311 371 H CB -0.052 29.720 29.762 0.017 0.000 1.377 371 H HN 0.195 nan 8.280 nan 0.000 0.504 372 L N 0.534 121.647 121.223 -0.183 0.000 2.056 372 L HA -0.156 4.184 4.340 -0.001 0.000 0.207 372 L C 2.980 179.755 176.870 -0.158 0.000 1.078 372 L CA 0.908 55.619 54.840 -0.216 0.000 0.749 372 L CB -0.362 41.651 42.059 -0.076 0.000 0.901 372 L HN 0.158 nan 8.230 nan 0.000 0.433 373 K N 0.550 120.897 120.400 -0.089 0.000 2.009 373 K HA -0.256 4.063 4.320 -0.001 0.000 0.210 373 K C 2.169 178.730 176.600 -0.064 0.000 1.049 373 K CA 2.282 58.534 56.287 -0.059 0.000 0.929 373 K CB -0.305 32.179 32.500 -0.026 0.000 0.714 373 K HN 0.533 nan 8.250 nan 0.000 0.440 374 Q N 0.113 119.873 119.800 -0.066 0.000 2.084 374 Q HA -0.031 4.308 4.340 -0.001 0.000 0.202 374 Q C 1.102 177.054 176.000 -0.079 0.000 0.978 374 Q CA 0.962 56.736 55.803 -0.047 0.000 0.844 374 Q CB -0.248 28.488 28.738 -0.002 0.000 0.898 374 Q HN -0.077 nan 8.270 nan 0.000 0.426 375 S N 0.000 115.592 115.700 -0.180 0.000 2.498 375 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 375 S CA 0.000 58.083 58.200 -0.195 0.000 1.107 375 S CB 0.000 62.941 63.200 -0.432 0.000 0.593 375 S HN 0.000 nan 8.310 nan 0.000 0.517