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 1s3s_1_H DATA FIRST_RESID 257 DATA SEQUENCE GQKLGSTAPX XXXXXXPAQQ AENEAKASSS ILINEAEPTT NIQIRLADGG DATA SEQUENCE RLVQKFNHSH RISDIRLFIV DARPAMAATS FVLMTTFPNK ELADENQTLK DATA SEQUENCE EANLLNAVIV QRLT 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 257 G HA2 0.000 nan 3.960 nan 0.000 0.244 257 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 257 G C 0.000 174.900 174.900 -0.000 0.000 0.946 257 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 258 Q N -1.703 118.097 119.800 -0.000 0.000 2.239 258 Q HA 0.984 5.324 4.340 0.000 0.000 0.193 258 Q C 0.160 176.160 176.000 0.000 0.000 1.004 258 Q CA 0.415 56.218 55.803 -0.000 0.000 1.040 258 Q CB 0.453 29.191 28.738 -0.000 0.000 1.149 258 Q HN 2.152 nan 8.270 nan 0.000 0.535 259 K N -2.025 118.375 120.400 0.000 0.000 2.533 259 K HA 0.937 5.257 4.320 0.000 0.000 0.272 259 K C -0.147 176.453 176.600 0.001 0.000 0.985 259 K CA -0.133 56.154 56.287 0.000 0.000 0.876 259 K CB 0.557 33.057 32.500 0.000 0.000 1.452 259 K HN 2.067 nan 8.250 nan 0.000 0.439 260 L N -0.431 120.793 121.223 0.001 0.000 2.488 260 L HA 1.006 5.346 4.340 0.000 0.000 0.249 260 L C 0.982 177.852 176.870 0.001 0.000 1.151 260 L CA 0.236 55.077 54.840 0.001 0.000 0.806 260 L CB 0.820 42.879 42.059 0.001 0.000 1.261 260 L HN 1.741 nan 8.230 nan 0.000 0.484 261 G N -2.907 105.894 108.800 0.001 0.000 2.753 261 G HA2 0.640 4.600 3.960 0.000 0.000 0.303 261 G HA3 0.640 4.600 3.960 0.000 0.000 0.303 261 G C 0.551 175.452 174.900 0.002 0.000 1.242 261 G CA 0.893 45.994 45.100 0.001 0.000 0.810 261 G HN 1.740 nan 8.290 nan 0.000 0.515 262 S N -1.507 114.194 115.700 0.002 0.000 2.524 262 S HA 0.623 5.094 4.470 0.000 0.000 0.215 262 S C 1.374 175.977 174.600 0.005 0.000 0.986 262 S CA 1.565 59.766 58.200 0.003 0.000 0.911 262 S CB -0.586 62.615 63.200 0.002 0.000 0.805 262 S HN 1.343 nan 8.310 nan 0.000 0.501 263 T N 0.363 114.920 114.554 0.005 0.000 3.092 263 T HA 0.746 5.096 4.350 0.000 0.000 0.374 263 T C 1.339 176.045 174.700 0.011 0.000 1.190 263 T CA 0.515 62.619 62.100 0.008 0.000 1.021 263 T CB -0.391 68.481 68.868 0.006 0.000 1.556 263 T HN 0.542 nan 8.240 nan 0.000 0.540 264 A N -0.297 122.531 122.820 0.013 0.000 2.930 264 A HA 0.825 5.145 4.320 0.000 0.000 0.213 264 A C -0.213 177.378 177.584 0.012 0.000 2.276 264 A CA 1.134 53.181 52.037 0.016 0.000 1.182 264 A CB -0.887 18.129 19.000 0.028 0.000 1.301 264 A HN 1.274 nan 8.150 nan 0.000 0.481 274 A N -1.587 121.229 122.820 -0.007 0.000 2.545 274 A HA 0.512 4.832 4.320 0.000 0.000 0.263 274 A C 1.809 179.389 177.584 -0.006 0.000 1.202 274 A CA 1.839 53.872 52.037 -0.006 0.000 0.959 274 A CB 0.011 19.009 19.000 -0.003 0.000 1.124 274 A HN 1.017 nan 8.150 nan 0.000 0.543 275 Q N -1.567 118.228 119.800 -0.008 0.000 2.482 275 Q HA 0.198 4.538 4.340 0.000 0.000 0.209 275 Q C 1.651 177.644 176.000 -0.012 0.000 0.961 275 Q CA 1.333 57.131 55.803 -0.009 0.000 0.945 275 Q CB -1.264 27.469 28.738 -0.009 0.000 1.012 275 Q HN 1.041 nan 8.270 nan 0.000 0.515 276 Q N -0.596 119.195 119.800 -0.015 0.000 2.373 276 Q HA 0.606 4.946 4.340 0.000 0.000 0.206 276 Q C 2.101 178.091 176.000 -0.016 0.000 0.942 276 Q CA 0.922 56.711 55.803 -0.022 0.000 0.953 276 Q CB -0.719 28.002 28.738 -0.029 0.000 1.022 276 Q HN 0.997 nan 8.270 nan 0.000 0.502 277 A N -0.066 122.750 122.820 -0.007 0.000 2.067 277 A HA 0.251 4.571 4.320 0.000 0.000 0.217 277 A C 2.163 179.747 177.584 -0.000 0.000 1.156 277 A CA 1.607 53.645 52.037 0.002 0.000 0.683 277 A CB -0.164 18.839 19.000 0.005 0.000 0.808 277 A HN 0.751 nan 8.150 nan 0.000 0.455 278 E N -0.619 119.577 120.200 -0.007 0.000 2.102 278 E HA -0.071 4.279 4.350 0.000 0.000 0.190 278 E C 1.893 178.482 176.600 -0.019 0.000 0.971 278 E CA 1.467 57.861 56.400 -0.010 0.000 0.821 278 E CB -1.725 27.969 29.700 -0.010 0.000 0.777 278 E HN 0.852 nan 8.360 nan 0.000 0.460 279 N N 0.812 119.495 118.700 -0.029 0.000 2.094 279 N HA -0.141 4.599 4.740 0.000 0.000 0.191 279 N C 2.339 177.805 175.510 -0.073 0.000 1.023 279 N CA 3.115 56.134 53.050 -0.052 0.000 0.857 279 N CB -1.039 37.414 38.487 -0.056 0.000 1.013 279 N HN 0.795 nan 8.380 nan 0.000 0.426 280 E N -0.117 120.054 120.200 -0.048 0.000 2.204 280 E HA 0.355 4.705 4.350 0.000 0.000 0.194 280 E C 2.456 179.072 176.600 0.027 0.000 0.989 280 E CA 1.416 57.801 56.400 -0.025 0.000 0.824 280 E CB -0.912 28.802 29.700 0.023 0.000 0.756 280 E HN 0.999 nan 8.360 nan 0.000 0.477 281 A N 0.888 123.715 122.820 0.012 0.000 1.854 281 A HA 0.164 4.484 4.320 0.000 0.000 0.214 281 A C 2.709 180.297 177.584 0.006 0.000 1.192 281 A CA 2.913 54.958 52.037 0.014 0.000 0.611 281 A CB -0.749 18.252 19.000 0.002 0.000 0.832 281 A HN 0.683 nan 8.150 nan 0.000 0.442 282 K N -0.380 120.014 120.400 -0.009 0.000 2.211 282 K HA 0.275 4.595 4.320 0.000 0.000 0.203 282 K C 2.253 178.851 176.600 -0.003 0.000 1.050 282 K CA 1.731 58.013 56.287 -0.008 0.000 0.945 282 K CB -1.246 31.244 32.500 -0.017 0.000 0.732 282 K HN 0.833 nan 8.250 nan 0.000 0.451 283 A N 0.917 123.710 122.820 -0.045 0.000 1.898 283 A HA 0.121 4.441 4.320 0.000 0.000 0.216 283 A C 2.892 180.609 177.584 0.222 0.000 1.181 283 A CA 2.432 54.392 52.037 -0.129 0.000 0.620 283 A CB -0.952 17.726 19.000 -0.537 0.000 0.819 283 A HN 0.750 nan 8.150 nan 0.000 0.442 284 S N -0.331 115.537 115.700 0.281 0.000 2.357 284 S HA 0.145 4.615 4.470 0.000 0.000 0.221 284 S C 2.245 176.831 174.600 -0.024 0.000 1.031 284 S CA 1.907 60.231 58.200 0.206 0.000 0.982 284 S CB -0.872 62.276 63.200 -0.086 0.000 0.853 284 S HN 0.930 nan 8.310 nan 0.000 0.458 285 S N 0.652 116.344 115.700 -0.014 0.000 2.595 285 S HA 0.393 4.863 4.470 0.000 0.000 0.235 285 S C 2.057 176.672 174.600 0.024 0.000 0.974 285 S CA 1.452 59.638 58.200 -0.024 0.000 0.942 285 S CB -0.844 62.344 63.200 -0.020 0.000 0.766 285 S HN 0.825 nan 8.310 nan 0.000 0.536 286 S N 0.669 116.418 115.700 0.081 0.000 2.461 286 S HA 0.423 4.893 4.470 0.000 0.000 0.228 286 S C 0.960 175.630 174.600 0.117 0.000 1.005 286 S CA 0.592 58.852 58.200 0.100 0.000 0.942 286 S CB -0.756 62.524 63.200 0.133 0.000 0.776 286 S HN 0.772 nan 8.310 nan 0.000 0.514 287 I N -1.455 119.198 120.570 0.139 0.000 3.194 287 I HA 0.628 4.799 4.170 0.000 0.000 0.283 287 I C -0.076 176.098 176.117 0.095 0.000 1.199 287 I CA -1.094 60.291 61.300 0.142 0.000 1.328 287 I CB 0.248 38.355 38.000 0.178 0.000 1.404 287 I HN 0.168 nan 8.210 nan 0.000 0.618 288 L N 5.482 126.776 121.223 0.118 0.000 2.385 288 L HA 0.874 5.214 4.340 0.000 0.000 0.273 288 L C -0.423 176.577 176.870 0.216 0.000 0.990 288 L CA -0.778 54.138 54.840 0.127 0.000 0.821 288 L CB 1.328 43.458 42.059 0.119 0.000 1.279 288 L HN 0.938 nan 8.230 nan 0.000 0.412 289 I N 0.124 120.801 120.570 0.177 0.000 2.542 289 I HA 0.548 4.718 4.170 0.000 0.000 0.278 289 I C 0.328 176.416 176.117 -0.050 0.000 1.069 289 I CA -0.520 60.905 61.300 0.208 0.000 1.100 289 I CB 1.115 39.195 38.000 0.134 0.000 1.204 289 I HN 0.735 nan 8.210 nan 0.000 0.470 290 N N 3.490 122.012 118.700 -0.298 0.000 2.412 290 N HA 0.326 5.066 4.740 0.000 0.000 0.279 290 N C 1.117 176.406 175.510 -0.368 0.000 1.287 290 N CA 0.667 53.511 53.050 -0.342 0.000 0.948 290 N CB 0.310 38.602 38.487 -0.325 0.000 1.255 290 N HN 0.901 nan 8.380 nan 0.000 0.485 291 E N 0.738 120.834 120.200 -0.173 0.000 2.086 291 E HA -0.145 4.205 4.350 0.000 0.000 0.200 291 E C 2.490 179.017 176.600 -0.121 0.000 1.012 291 E CA 2.150 58.479 56.400 -0.118 0.000 0.812 291 E CB -0.945 28.715 29.700 -0.067 0.000 0.743 291 E HN 1.267 nan 8.360 nan 0.000 0.453 292 A N 0.895 123.648 122.820 -0.110 0.000 1.902 292 A HA -0.057 4.263 4.320 0.000 0.000 0.217 292 A C 1.479 179.000 177.584 -0.105 0.000 1.181 292 A CA 1.149 53.138 52.037 -0.081 0.000 0.623 292 A CB -0.061 18.907 19.000 -0.053 0.000 0.818 292 A HN 0.609 nan 8.150 nan 0.000 0.443 293 E N 0.870 120.952 120.200 -0.196 0.000 2.343 293 E HA 0.289 4.639 4.350 0.000 0.000 0.269 293 E C -2.418 174.091 176.600 -0.153 0.000 1.047 293 E CA -2.243 54.051 56.400 -0.177 0.000 0.874 293 E CB 0.338 29.949 29.700 -0.147 0.000 1.033 293 E HN 0.308 nan 8.360 nan 0.000 0.409 294 P HA -0.065 nan 4.420 nan 0.000 0.268 294 P C -0.192 177.175 177.300 0.111 0.000 1.208 294 P CA 0.036 63.158 63.100 0.036 0.000 0.777 294 P CB 0.504 32.233 31.700 0.047 0.000 0.875 295 T N -1.076 113.531 114.554 0.088 0.000 2.849 295 T HA 0.636 4.986 4.350 0.000 0.000 0.276 295 T C -0.111 174.636 174.700 0.078 0.000 0.971 295 T CA -0.496 61.677 62.100 0.122 0.000 0.949 295 T CB 0.705 69.619 68.868 0.076 0.000 1.093 295 T HN 0.485 nan 8.240 nan 0.000 0.545 296 T N 1.066 115.652 114.554 0.054 0.000 3.087 296 T HA 0.456 4.806 4.350 0.000 0.000 0.351 296 T C -1.413 173.278 174.700 -0.016 0.000 1.520 296 T CA -0.826 61.278 62.100 0.007 0.000 1.111 296 T CB 1.388 70.246 68.868 -0.016 0.000 1.353 296 T HN 0.717 nan 8.240 nan 0.000 0.481 297 N N 1.295 119.973 118.700 -0.036 0.000 2.404 297 N HA 0.789 5.529 4.740 0.000 0.000 0.297 297 N C -1.093 174.350 175.510 -0.111 0.000 1.163 297 N CA -0.861 52.142 53.050 -0.077 0.000 0.864 297 N CB 0.999 39.458 38.487 -0.047 0.000 1.247 297 N HN 0.394 nan 8.380 nan 0.000 0.510 298 I N 0.848 121.310 120.570 -0.180 0.000 2.686 298 I HA 0.234 4.404 4.170 0.000 0.000 0.295 298 I C -0.632 175.391 176.117 -0.156 0.000 1.114 298 I CA -0.602 60.601 61.300 -0.162 0.000 1.038 298 I CB 1.968 39.852 38.000 -0.194 0.000 1.238 298 I HN 0.496 nan 8.210 nan 0.000 0.420 299 Q N 5.697 125.441 119.800 -0.094 0.000 2.465 299 Q HA 0.404 4.745 4.340 0.000 0.000 0.237 299 Q C -1.302 174.669 176.000 -0.048 0.000 1.051 299 Q CA -0.146 55.619 55.803 -0.064 0.000 0.874 299 Q CB 0.408 29.123 28.738 -0.037 0.000 1.207 299 Q HN 0.370 nan 8.270 nan 0.000 0.508 300 I N 3.991 124.533 120.570 -0.047 0.000 2.312 300 I HA 0.245 4.415 4.170 0.000 0.000 0.291 300 I C 0.150 176.267 176.117 -0.001 0.000 1.031 300 I CA -0.529 60.762 61.300 -0.014 0.000 1.293 300 I CB 0.927 38.939 38.000 0.020 0.000 1.403 300 I HN 0.560 nan 8.210 nan 0.000 0.484 301 R N 6.690 127.187 120.500 -0.005 0.000 2.408 301 R HA 0.345 4.685 4.340 0.000 0.000 0.308 301 R C -0.617 175.663 176.300 -0.033 0.000 1.210 301 R CA -0.269 55.825 56.100 -0.010 0.000 1.115 301 R CB -0.307 29.993 30.300 0.000 0.000 1.127 301 R HN 0.532 nan 8.270 nan 0.000 0.523 302 L N 3.066 124.263 121.223 -0.044 0.000 2.462 302 L HA 0.072 4.413 4.340 0.000 0.000 0.272 302 L C 1.306 178.118 176.870 -0.096 0.000 1.166 302 L CA 0.056 54.841 54.840 -0.092 0.000 0.880 302 L CB 1.096 43.108 42.059 -0.078 0.000 1.142 302 L HN 0.772 nan 8.230 nan 0.000 0.473 303 A N 2.435 125.168 122.820 -0.145 0.000 2.067 303 A HA -0.177 4.143 4.320 0.000 0.000 0.219 303 A C 1.770 179.298 177.584 -0.092 0.000 1.158 303 A CA 1.072 53.044 52.037 -0.109 0.000 0.661 303 A CB -0.368 18.553 19.000 -0.131 0.000 0.801 303 A HN 0.899 nan 8.150 nan 0.000 0.452 304 D N -0.300 120.032 120.400 -0.113 0.000 2.429 304 D HA 0.156 4.796 4.640 0.000 0.000 0.237 304 D C 0.885 177.153 176.300 -0.053 0.000 1.045 304 D CA 1.146 55.096 54.000 -0.083 0.000 0.974 304 D CB -0.470 40.275 40.800 -0.091 0.000 0.871 304 D HN 0.563 nan 8.370 nan 0.000 0.525 305 G N -1.404 107.368 108.800 -0.047 0.000 2.280 305 G HA2 -0.062 3.898 3.960 0.000 0.000 0.277 305 G HA3 -0.062 3.898 3.960 0.000 0.000 0.277 305 G C 0.458 175.343 174.900 -0.025 0.000 1.288 305 G CA -0.170 44.912 45.100 -0.030 0.000 1.075 305 G HN 0.177 nan 8.290 nan 0.000 0.480 306 G N 0.403 109.193 108.800 -0.016 0.000 3.374 306 G HA2 0.374 4.334 3.960 0.000 0.000 0.252 306 G HA3 0.374 4.334 3.960 0.000 0.000 0.252 306 G C 0.561 175.455 174.900 -0.011 0.000 1.326 306 G CA -0.096 44.998 45.100 -0.010 0.000 1.133 306 G HN 0.461 nan 8.290 nan 0.000 0.528 307 R N 0.584 121.073 120.500 -0.018 0.000 2.474 307 R HA 0.075 4.415 4.340 0.000 0.000 0.339 307 R C -0.250 176.046 176.300 -0.006 0.000 1.033 307 R CA -0.412 55.678 56.100 -0.015 0.000 0.997 307 R CB 0.291 30.573 30.300 -0.029 0.000 0.963 307 R HN 0.223 nan 8.270 nan 0.000 0.438 308 L N 4.041 125.265 121.223 0.003 0.000 2.305 308 L HA 0.243 4.583 4.340 0.000 0.000 0.281 308 L C -0.443 176.441 176.870 0.022 0.000 1.085 308 L CA -0.146 54.699 54.840 0.008 0.000 0.813 308 L CB 1.450 43.514 42.059 0.007 0.000 1.157 308 L HN 0.223 nan 8.230 nan 0.000 0.436 309 V N 4.182 124.111 119.914 0.025 0.000 2.769 309 V HA 0.571 4.691 4.120 0.000 0.000 0.312 309 V C -0.736 175.358 176.094 -0.000 0.000 1.061 309 V CA -0.735 61.598 62.300 0.054 0.000 0.931 309 V CB 2.004 33.897 31.823 0.116 0.000 1.010 309 V HN 0.856 nan 8.190 nan 0.000 0.433 310 Q N 2.526 122.322 119.800 -0.007 0.000 2.333 310 Q HA 0.760 5.100 4.340 0.000 0.000 0.267 310 Q C -0.832 174.950 176.000 -0.364 0.000 1.012 310 Q CA -0.663 55.079 55.803 -0.100 0.000 0.824 310 Q CB 2.280 31.016 28.738 -0.003 0.000 1.290 310 Q HN 0.524 nan 8.270 nan 0.000 0.449 311 K N 1.643 121.727 120.400 -0.526 0.000 2.416 311 K HA 0.666 4.986 4.320 0.000 0.000 0.244 311 K C -0.927 175.170 176.600 -0.839 0.000 1.044 311 K CA -0.811 54.843 56.287 -1.055 0.000 0.972 311 K CB 0.642 32.707 32.500 -0.726 0.000 1.286 311 K HN 0.755 nan 8.250 nan 0.000 0.500 312 F N -1.974 117.900 119.950 -0.128 0.000 2.916 312 F HA 0.388 4.915 4.527 0.000 0.000 0.331 312 F C 0.077 175.858 175.800 -0.032 0.000 1.268 312 F CA -1.101 56.872 58.000 -0.046 0.000 1.016 312 F CB -1.104 37.892 39.000 -0.008 0.000 1.386 312 F HN 0.246 nan 8.300 nan 0.000 0.503 313 N N 2.824 121.516 118.700 -0.012 0.000 2.307 313 N HA 0.003 4.743 4.740 0.000 0.000 0.230 313 N C -0.632 174.920 175.510 0.069 0.000 1.297 313 N CA 0.736 53.778 53.050 -0.012 0.000 0.884 313 N CB 0.375 38.771 38.487 -0.151 0.000 1.115 313 N HN 0.644 nan 8.380 nan 0.000 0.436 314 H N -1.704 117.375 119.070 0.015 0.000 3.042 314 H HA 0.157 4.713 4.556 0.000 0.000 0.345 314 H C -0.816 174.515 175.328 0.005 0.000 1.052 314 H CA -0.512 55.543 56.048 0.012 0.000 1.311 314 H CB 0.325 30.102 29.762 0.024 0.000 1.810 314 H HN 0.420 nan 8.280 nan 0.000 0.505 315 S N 1.547 117.196 115.700 -0.085 0.000 3.266 315 S HA -0.231 4.239 4.470 0.000 0.000 0.246 315 S C 0.764 175.244 174.600 -0.199 0.000 0.572 315 S CA 1.346 59.482 58.200 -0.107 0.000 1.337 315 S CB -2.205 61.000 63.200 0.009 0.000 0.741 315 S HN 0.952 nan 8.310 nan 0.000 0.338 316 H N 0.279 119.214 119.070 -0.225 0.000 2.505 316 H HA 0.773 5.329 4.556 0.000 0.000 0.358 316 H C 0.508 175.778 175.328 -0.096 0.000 1.304 316 H CA -0.545 55.397 56.048 -0.177 0.000 1.393 316 H CB 0.552 30.211 29.762 -0.171 0.000 1.591 316 H HN 0.433 nan 8.280 nan 0.000 0.595 317 R N -0.425 120.036 120.500 -0.066 0.000 2.720 317 R HA 0.412 4.753 4.340 0.000 0.000 0.272 317 R C 1.432 177.716 176.300 -0.026 0.000 0.991 317 R CA -0.424 55.653 56.100 -0.039 0.000 1.010 317 R CB 0.933 31.217 30.300 -0.027 0.000 1.141 317 R HN 0.695 nan 8.270 nan 0.000 0.494 318 I N 0.191 120.750 120.570 -0.018 0.000 2.530 318 I HA -0.307 3.863 4.170 0.000 0.000 0.257 318 I C 1.379 177.502 176.117 0.009 0.000 1.179 318 I CA 1.255 62.552 61.300 -0.004 0.000 1.440 318 I CB -0.225 37.772 38.000 -0.005 0.000 1.087 318 I HN 0.593 nan 8.210 nan 0.000 0.440 319 S N 0.533 116.235 115.700 0.003 0.000 2.382 319 S HA -0.235 4.235 4.470 0.000 0.000 0.228 319 S C 2.103 176.727 174.600 0.040 0.000 1.027 319 S CA 1.647 59.854 58.200 0.012 0.000 0.991 319 S CB -0.806 62.397 63.200 0.005 0.000 0.823 319 S HN 0.723 nan 8.310 nan 0.000 0.469 320 D N 1.606 122.028 120.400 0.036 0.000 2.117 320 D HA -0.046 4.594 4.640 0.000 0.000 0.197 320 D C 1.801 178.168 176.300 0.112 0.000 0.987 320 D CA 1.374 55.413 54.000 0.065 0.000 0.829 320 D CB -0.547 40.267 40.800 0.024 0.000 0.961 320 D HN 0.265 nan 8.370 nan 0.000 0.460 321 I N 0.359 120.970 120.570 0.068 0.000 2.286 321 I HA -0.140 4.030 4.170 0.000 0.000 0.248 321 I C 2.580 178.828 176.117 0.218 0.000 1.115 321 I CA 1.281 62.641 61.300 0.101 0.000 1.392 321 I CB -0.858 37.172 38.000 0.050 0.000 1.065 321 I HN 0.214 nan 8.210 nan 0.000 0.418 322 R N 1.362 121.963 120.500 0.169 0.000 2.062 322 R HA -0.084 4.256 4.340 0.000 0.000 0.229 322 R C 2.366 178.780 176.300 0.190 0.000 1.128 322 R CA 1.186 57.397 56.100 0.186 0.000 0.960 322 R CB -0.268 30.064 30.300 0.054 0.000 0.855 322 R HN 0.268 nan 8.270 nan 0.000 0.432 323 L N -0.299 121.013 121.223 0.149 0.000 2.083 323 L HA -0.109 4.231 4.340 0.000 0.000 0.209 323 L C 2.322 179.286 176.870 0.157 0.000 1.083 323 L CA 1.083 56.000 54.840 0.128 0.000 0.752 323 L CB -0.716 41.407 42.059 0.106 0.000 0.899 323 L HN 0.182 nan 8.230 nan 0.000 0.433 324 F N 1.454 121.445 119.950 0.069 0.000 2.069 324 F HA -0.238 4.289 4.527 0.000 0.000 0.298 324 F C 2.370 178.207 175.800 0.062 0.000 1.113 324 F CA 1.607 59.648 58.000 0.067 0.000 1.214 324 F CB -0.195 38.832 39.000 0.045 0.000 0.978 324 F HN -0.141 nan 8.300 nan 0.000 0.474 325 I N -0.698 119.977 120.570 0.175 0.000 2.264 325 I HA -0.310 3.861 4.170 0.000 0.000 0.248 325 I C 2.231 178.342 176.117 -0.010 0.000 1.111 325 I CA 1.110 62.445 61.300 0.059 0.000 1.382 325 I CB -0.642 37.445 38.000 0.145 0.000 1.060 325 I HN 0.018 nan 8.210 nan 0.000 0.418 326 V N 0.938 120.888 119.914 0.060 0.000 2.295 326 V HA -0.308 3.812 4.120 0.000 0.000 0.246 326 V C 1.972 178.045 176.094 -0.034 0.000 1.049 326 V CA 2.218 64.543 62.300 0.041 0.000 1.024 326 V CB -0.723 31.141 31.823 0.069 0.000 0.648 326 V HN 0.389 nan 8.190 nan 0.000 0.447 327 D N 0.210 120.561 120.400 -0.082 0.000 2.144 327 D HA -0.074 4.567 4.640 0.000 0.000 0.199 327 D C 2.081 178.273 176.300 -0.180 0.000 0.984 327 D CA 1.437 55.362 54.000 -0.124 0.000 0.834 327 D CB -0.363 40.343 40.800 -0.157 0.000 0.955 327 D HN 0.455 nan 8.370 nan 0.000 0.465 328 A N 1.099 123.756 122.820 -0.272 0.000 1.823 328 A HA -0.061 4.259 4.320 0.000 0.000 0.214 328 A C 1.146 178.652 177.584 -0.130 0.000 1.227 328 A CA 0.985 52.871 52.037 -0.252 0.000 0.616 328 A CB -0.131 18.694 19.000 -0.292 0.000 0.874 328 A HN 0.019 nan 8.150 nan 0.000 0.455 329 R N 0.002 120.442 120.500 -0.100 0.000 2.349 329 R HA 0.290 4.630 4.340 0.000 0.000 0.299 329 R C -1.958 174.316 176.300 -0.043 0.000 1.027 329 R CA -2.013 54.048 56.100 -0.065 0.000 0.958 329 R CB 0.387 30.646 30.300 -0.068 0.000 1.047 329 R HN 0.381 nan 8.270 nan 0.000 0.468 330 P HA -0.177 nan 4.420 nan 0.000 0.213 330 P C 1.058 178.356 177.300 -0.004 0.000 1.170 330 P CA 1.401 64.491 63.100 -0.016 0.000 0.893 330 P CB 0.131 31.823 31.700 -0.015 0.000 0.784 331 A N 0.895 123.711 122.820 -0.007 0.000 1.881 331 A HA -0.260 4.060 4.320 0.000 0.000 0.219 331 A C 2.391 179.988 177.584 0.022 0.000 1.215 331 A CA 3.177 55.216 52.037 0.003 0.000 0.648 331 A CB -1.753 17.242 19.000 -0.008 0.000 0.832 331 A HN 0.067 nan 8.150 nan 0.000 0.455 332 M N -0.552 119.054 119.600 0.009 0.000 2.195 332 M HA -0.279 4.201 4.480 0.000 0.000 0.254 332 M C 2.321 178.698 176.300 0.127 0.000 1.083 332 M CA 1.663 56.994 55.300 0.051 0.000 1.069 332 M CB -1.806 30.788 32.600 -0.009 0.000 1.364 332 M HN 0.558 nan 8.290 nan 0.000 0.403 333 A N -0.577 122.286 122.820 0.071 0.000 2.076 333 A HA 0.083 4.403 4.320 0.000 0.000 0.220 333 A C 2.220 179.843 177.584 0.065 0.000 1.160 333 A CA 2.038 54.115 52.037 0.065 0.000 0.653 333 A CB -0.513 18.507 19.000 0.032 0.000 0.801 333 A HN 0.561 nan 8.150 nan 0.000 0.455 334 A N -1.882 120.978 122.820 0.068 0.000 2.390 334 A HA 0.364 4.684 4.320 0.000 0.000 0.225 334 A C 0.853 178.480 177.584 0.072 0.000 1.232 334 A CA 0.626 52.696 52.037 0.055 0.000 0.964 334 A CB 0.037 19.059 19.000 0.035 0.000 1.064 334 A HN 0.286 nan 8.150 nan 0.000 0.525 335 T N 2.276 116.900 114.554 0.117 0.000 2.817 335 T HA 0.456 4.806 4.350 0.000 0.000 0.293 335 T C 0.338 175.183 174.700 0.243 0.000 0.964 335 T CA -0.129 62.061 62.100 0.151 0.000 1.085 335 T CB 1.187 70.138 68.868 0.138 0.000 0.921 335 T HN 0.344 nan 8.240 nan 0.000 0.502 336 S N 3.056 118.842 115.700 0.142 0.000 2.580 336 S HA 0.745 5.215 4.470 0.000 0.000 0.274 336 S C -0.328 174.396 174.600 0.206 0.000 1.329 336 S CA -0.889 57.348 58.200 0.062 0.000 1.036 336 S CB -0.128 63.075 63.200 0.005 0.000 0.919 336 S HN 0.820 nan 8.310 nan 0.000 0.515 337 F N -1.985 117.967 119.950 0.003 0.000 2.900 337 F HA 0.736 5.263 4.527 0.000 0.000 0.321 337 F C -1.880 173.922 175.800 0.003 0.000 1.160 337 F CA -1.420 56.582 58.000 0.003 0.000 0.890 337 F CB 0.510 39.514 39.000 0.005 0.000 1.334 337 F HN 0.443 nan 8.300 nan 0.000 0.459 338 V N 1.779 121.833 119.914 0.233 0.000 3.001 338 V HA 0.634 4.754 4.120 0.000 0.000 0.314 338 V C -0.663 175.570 176.094 0.232 0.000 1.099 338 V CA -1.022 61.342 62.300 0.107 0.000 0.989 338 V CB 2.192 34.042 31.823 0.045 0.000 1.040 338 V HN 0.786 nan 8.190 nan 0.000 0.434 339 L N 3.231 124.542 121.223 0.146 0.000 2.325 339 L HA 0.687 5.027 4.340 0.000 0.000 0.278 339 L C -0.263 176.651 176.870 0.073 0.000 1.023 339 L CA -0.163 54.761 54.840 0.141 0.000 0.811 339 L CB 1.557 43.694 42.059 0.130 0.000 1.249 339 L HN 0.496 nan 8.230 nan 0.000 0.431 340 M N 0.684 120.320 119.600 0.059 0.000 2.719 340 M HA 0.534 5.014 4.480 0.000 0.000 0.291 340 M C -0.866 175.453 176.300 0.031 0.000 1.264 340 M CA -0.644 54.676 55.300 0.035 0.000 0.811 340 M CB 2.659 35.273 32.600 0.024 0.000 1.756 340 M HN 0.365 nan 8.290 nan 0.000 0.464 341 T N 1.270 115.839 114.554 0.026 0.000 2.864 341 T HA 0.423 4.773 4.350 0.000 0.000 0.299 341 T C -0.386 174.338 174.700 0.041 0.000 1.011 341 T CA -0.711 61.411 62.100 0.037 0.000 0.975 341 T CB 0.949 69.836 68.868 0.031 0.000 0.962 341 T HN 0.754 nan 8.240 nan 0.000 0.448 342 T N 0.616 115.221 114.554 0.084 0.000 2.909 342 T HA 0.602 4.952 4.350 0.000 0.000 0.289 342 T C -0.033 174.807 174.700 0.233 0.000 1.005 342 T CA -0.591 61.560 62.100 0.084 0.000 1.084 342 T CB -0.123 68.856 68.868 0.185 0.000 0.975 342 T HN 0.543 nan 8.240 nan 0.000 0.509 343 F N 2.555 122.505 119.950 -0.000 0.000 2.535 343 F HA -0.061 4.466 4.527 -0.000 0.000 0.386 343 F C -1.579 174.221 175.800 -0.001 0.000 1.115 343 F CA 0.487 58.487 58.000 -0.001 0.000 1.261 343 F CB -2.152 36.847 39.000 -0.002 0.000 1.785 343 F HN 0.912 nan 8.300 nan 0.000 0.793 344 P HA -0.111 nan 4.420 nan 0.000 0.535 344 P C -0.302 176.976 177.300 -0.037 0.000 0.612 344 P CA 0.340 63.446 63.100 0.009 0.000 2.509 344 P CB -0.638 31.078 31.700 0.028 0.000 1.141 345 N N 0.815 119.477 118.700 -0.063 0.000 2.650 345 N HA -0.192 4.548 4.740 0.000 0.000 0.272 345 N C -0.176 175.308 175.510 -0.042 0.000 1.058 345 N CA 1.615 54.615 53.050 -0.084 0.000 0.765 345 N CB -0.483 37.909 38.487 -0.158 0.000 0.902 345 N HN 0.630 nan 8.380 nan 0.000 0.551 346 K N 1.390 121.780 120.400 -0.016 0.000 2.123 346 K HA 0.289 4.609 4.320 0.000 0.000 0.259 346 K C -0.641 175.958 176.600 -0.002 0.000 0.960 346 K CA -0.541 55.741 56.287 -0.009 0.000 0.872 346 K CB 0.748 33.248 32.500 -0.001 0.000 1.079 346 K HN 0.108 nan 8.250 nan 0.000 0.440 347 E N 3.320 123.519 120.200 -0.002 0.000 2.109 347 E HA 0.177 4.527 4.350 0.000 0.000 0.278 347 E C -0.747 175.857 176.600 0.006 0.000 0.954 347 E CA -0.324 56.080 56.400 0.006 0.000 0.779 347 E CB 0.982 30.685 29.700 0.005 0.000 1.093 347 E HN 0.438 nan 8.360 nan 0.000 0.401 348 L N 3.434 124.664 121.223 0.012 0.000 2.891 348 L HA -0.140 4.200 4.340 0.000 0.000 0.290 348 L C 1.349 178.218 176.870 -0.001 0.000 1.093 348 L CA -0.247 54.597 54.840 0.007 0.000 1.108 348 L CB -0.570 41.498 42.059 0.015 0.000 1.488 348 L HN 0.745 nan 8.230 nan 0.000 0.447 349 A N 3.402 126.219 122.820 -0.005 0.000 1.823 349 A HA -0.133 4.187 4.320 0.000 0.000 0.214 349 A C 0.651 178.226 177.584 -0.016 0.000 1.227 349 A CA 1.003 53.033 52.037 -0.011 0.000 0.616 349 A CB -0.225 18.769 19.000 -0.009 0.000 0.874 349 A HN 0.635 nan 8.150 nan 0.000 0.455 350 D N 0.856 121.248 120.400 -0.014 0.000 2.344 350 D HA 0.328 4.968 4.640 0.000 0.000 0.253 350 D C 0.350 176.639 176.300 -0.018 0.000 1.255 350 D CA 0.045 54.035 54.000 -0.017 0.000 0.894 350 D CB 0.712 41.504 40.800 -0.013 0.000 1.067 350 D HN 0.473 nan 8.370 nan 0.000 0.492 351 E N 1.519 121.705 120.200 -0.024 0.000 2.526 351 E HA -0.109 4.242 4.350 0.000 0.000 0.198 351 E C 0.764 177.353 176.600 -0.019 0.000 1.091 351 E CA 0.159 56.545 56.400 -0.024 0.000 0.880 351 E CB -0.137 29.540 29.700 -0.039 0.000 0.873 351 E HN 0.507 nan 8.360 nan 0.000 0.527 352 N N 1.355 120.045 118.700 -0.017 0.000 2.207 352 N HA -0.170 4.570 4.740 0.000 0.000 0.182 352 N C 1.056 176.557 175.510 -0.014 0.000 1.020 352 N CA 0.237 53.279 53.050 -0.015 0.000 0.858 352 N CB -0.288 38.191 38.487 -0.013 0.000 0.991 352 N HN 0.076 nan 8.380 nan 0.000 0.427 353 Q N 1.245 121.037 119.800 -0.014 0.000 2.330 353 Q HA -0.002 4.338 4.340 0.000 0.000 0.279 353 Q C -0.270 175.718 176.000 -0.020 0.000 1.024 353 Q CA 0.204 55.998 55.803 -0.014 0.000 0.900 353 Q CB 0.387 29.118 28.738 -0.011 0.000 1.221 353 Q HN 0.152 nan 8.270 nan 0.000 0.396 354 T N 2.946 117.487 114.554 -0.021 0.000 2.946 354 T HA 0.029 4.379 4.350 0.000 0.000 0.312 354 T C 1.641 176.324 174.700 -0.029 0.000 1.066 354 T CA -0.208 61.873 62.100 -0.031 0.000 1.138 354 T CB 0.080 68.933 68.868 -0.025 0.000 1.014 354 T HN 0.633 nan 8.240 nan 0.000 0.544 355 L N 3.907 125.105 121.223 -0.040 0.000 2.137 355 L HA -0.202 4.139 4.340 0.000 0.000 0.213 355 L C 2.778 179.635 176.870 -0.022 0.000 1.085 355 L CA 1.725 56.544 54.840 -0.036 0.000 0.760 355 L CB -0.535 41.493 42.059 -0.051 0.000 0.893 355 L HN 0.753 nan 8.230 nan 0.000 0.434 356 K N 0.046 120.436 120.400 -0.016 0.000 2.057 356 K HA -0.174 4.146 4.320 0.000 0.000 0.207 356 K C 1.948 178.545 176.600 -0.005 0.000 1.049 356 K CA 1.486 57.769 56.287 -0.006 0.000 0.931 356 K CB -0.151 32.350 32.500 0.001 0.000 0.714 356 K HN 0.486 nan 8.250 nan 0.000 0.440 357 E N 0.604 120.801 120.200 -0.006 0.000 2.150 357 E HA -0.126 4.224 4.350 0.000 0.000 0.193 357 E C 1.925 178.522 176.600 -0.004 0.000 0.985 357 E CA 1.013 57.410 56.400 -0.004 0.000 0.814 357 E CB -0.060 29.637 29.700 -0.005 0.000 0.752 357 E HN 0.302 nan 8.360 nan 0.000 0.466 358 A N 1.291 124.107 122.820 -0.007 0.000 2.123 358 A HA -0.068 4.252 4.320 0.000 0.000 0.214 358 A C 0.963 178.546 177.584 -0.003 0.000 1.152 358 A CA 0.703 52.737 52.037 -0.005 0.000 0.728 358 A CB -0.519 18.477 19.000 -0.007 0.000 0.814 358 A HN 0.429 nan 8.150 nan 0.000 0.464 359 N N -1.916 116.782 118.700 -0.004 0.000 2.816 359 N HA -0.140 4.600 4.740 0.000 0.000 0.247 359 N C 0.381 175.888 175.510 -0.004 0.000 1.100 359 N CA 0.596 53.644 53.050 -0.002 0.000 0.687 359 N CB -1.479 37.009 38.487 0.002 0.000 1.003 359 N HN 0.435 nan 8.380 nan 0.000 0.554 360 L N 0.136 121.353 121.223 -0.010 0.000 2.209 360 L HA 0.139 4.479 4.340 0.000 0.000 0.207 360 L C 0.761 177.619 176.870 -0.020 0.000 1.094 360 L CA 0.110 54.941 54.840 -0.016 0.000 0.790 360 L CB -0.164 41.880 42.059 -0.026 0.000 0.932 360 L HN 0.285 nan 8.230 nan 0.000 0.447 361 L N 2.419 123.631 121.223 -0.018 0.000 3.257 361 L HA -0.246 4.094 4.340 0.000 0.000 0.317 361 L C -0.083 176.776 176.870 -0.017 0.000 0.906 361 L CA 0.461 55.291 54.840 -0.016 0.000 1.032 361 L CB -1.644 40.411 42.059 -0.007 0.000 1.616 361 L HN 0.460 nan 8.230 nan 0.000 0.447 362 N N 0.192 118.876 118.700 -0.027 0.000 2.771 362 N HA -0.094 4.646 4.740 0.000 0.000 0.249 362 N C -0.132 175.363 175.510 -0.025 0.000 1.069 362 N CA 0.668 53.702 53.050 -0.027 0.000 0.688 362 N CB -0.307 38.169 38.487 -0.017 0.000 0.928 362 N HN 0.824 nan 8.380 nan 0.000 0.551 363 A N -0.769 122.033 122.820 -0.030 0.000 2.468 363 A HA 0.875 5.195 4.320 0.000 0.000 0.277 363 A C -0.151 177.418 177.584 -0.023 0.000 1.203 363 A CA -0.432 51.593 52.037 -0.020 0.000 0.932 363 A CB 1.357 20.350 19.000 -0.012 0.000 1.438 363 A HN 0.188 nan 8.150 nan 0.000 0.468 364 V N 1.052 120.961 119.914 -0.008 0.000 2.380 364 V HA 0.259 4.379 4.120 0.000 0.000 0.272 364 V C -1.240 174.860 176.094 0.009 0.000 1.011 364 V CA -0.041 62.256 62.300 -0.004 0.000 0.826 364 V CB 0.503 32.329 31.823 0.006 0.000 1.040 364 V HN 0.561 nan 8.190 nan 0.000 0.441 365 I N 4.790 125.360 120.570 -0.001 0.000 2.396 365 I HA 0.250 4.420 4.170 0.000 0.000 0.289 365 I C 0.272 176.401 176.117 0.019 0.000 1.056 365 I CA 0.287 61.595 61.300 0.014 0.000 1.365 365 I CB 1.393 39.399 38.000 0.011 0.000 1.407 365 I HN 0.241 nan 8.210 nan 0.000 0.509 366 V N 6.553 126.484 119.914 0.029 0.000 2.481 366 V HA 0.302 4.422 4.120 0.000 0.000 0.286 366 V C 0.178 176.287 176.094 0.026 0.000 1.042 366 V CA -0.805 61.508 62.300 0.021 0.000 0.928 366 V CB 1.436 33.275 31.823 0.027 0.000 0.986 366 V HN 0.729 nan 8.190 nan 0.000 0.462 367 Q N 4.650 124.444 119.800 -0.010 0.000 2.279 367 Q HA 0.440 4.780 4.340 0.000 0.000 0.256 367 Q C -0.347 175.642 176.000 -0.020 0.000 0.937 367 Q CA -0.504 55.278 55.803 -0.036 0.000 0.933 367 Q CB 0.945 29.550 28.738 -0.222 0.000 1.189 367 Q HN 0.711 nan 8.270 nan 0.000 0.417 368 R N 4.901 125.441 120.500 0.066 0.000 2.480 368 R HA 0.379 4.719 4.340 0.000 0.000 0.306 368 R C -1.274 175.107 176.300 0.135 0.000 0.958 368 R CA -0.599 55.541 56.100 0.066 0.000 0.861 368 R CB 0.899 31.238 30.300 0.065 0.000 1.171 368 R HN 0.677 nan 8.270 nan 0.000 0.445 369 L N 4.887 126.160 121.223 0.084 0.000 2.315 369 L HA 0.260 4.600 4.340 0.000 0.000 0.283 369 L C 0.773 177.707 176.870 0.105 0.000 1.089 369 L CA -0.270 54.648 54.840 0.130 0.000 0.833 369 L CB 1.230 43.325 42.059 0.061 0.000 1.170 369 L HN 0.789 nan 8.230 nan 0.000 0.442 370 T N 0.000 114.627 114.554 0.121 0.000 3.816 370 T HA 0.000 4.350 4.350 0.000 0.000 0.228 370 T CA 0.000 62.139 62.100 0.065 0.000 1.349 370 T CB 0.000 68.895 68.868 0.045 0.000 0.612 370 T HN 0.000 nan 8.240 nan 0.000 0.658