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 2bpx_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.313 177.300 0.021 0.000 1.155 1 P CA 0.000 63.118 63.100 0.030 0.000 0.800 1 P CB 0.000 31.724 31.700 0.040 0.000 0.726 2 Q N 1.008 120.824 119.800 0.026 0.000 2.309 2 Q HA 0.522 4.863 4.340 0.002 0.000 0.270 2 Q C -0.956 175.063 176.000 0.031 0.000 1.023 2 Q CA -0.779 55.039 55.803 0.025 0.000 0.758 2 Q CB 1.045 29.800 28.738 0.030 0.000 1.247 2 Q HN 0.321 nan 8.270 nan 0.000 0.455 3 I N 3.992 124.575 120.570 0.023 0.000 2.331 3 I HA 0.247 4.417 4.170 0.002 0.000 0.292 3 I C 0.765 176.892 176.117 0.017 0.000 0.998 3 I CA -0.320 60.995 61.300 0.025 0.000 1.267 3 I CB 0.712 38.721 38.000 0.015 0.000 1.386 3 I HN 0.673 nan 8.210 nan 0.000 0.476 4 T N 3.923 118.501 114.554 0.039 0.000 2.874 4 T HA 0.617 4.968 4.350 0.002 0.000 0.281 4 T C 0.662 175.335 174.700 -0.044 0.000 0.994 4 T CA -0.720 61.386 62.100 0.009 0.000 1.015 4 T CB 1.654 70.605 68.868 0.139 0.000 1.028 4 T HN 0.454 nan 8.240 nan 0.000 0.523 5 L N -0.106 120.995 121.223 -0.203 0.000 3.017 5 L HA 0.331 4.672 4.340 0.002 0.000 0.255 5 L C 1.004 177.743 176.870 -0.219 0.000 1.247 5 L CA -0.583 54.136 54.840 -0.201 0.000 1.038 5 L CB -0.378 41.544 42.059 -0.229 0.000 1.380 5 L HN 0.753 nan 8.230 nan 0.000 0.548 6 W N 0.618 121.914 121.300 -0.007 0.000 2.418 6 W HA -0.051 4.609 4.660 0.001 0.000 0.292 6 W C 1.232 177.746 176.519 -0.008 0.000 1.213 6 W CA 0.231 57.572 57.345 -0.007 0.000 1.283 6 W CB 0.121 29.579 29.460 -0.004 0.000 1.119 6 W HN 0.196 nan 8.180 nan 0.000 0.542 7 Q N -0.840 119.087 119.800 0.212 0.000 2.418 7 Q HA 0.391 4.732 4.340 0.002 0.000 0.276 7 Q C -0.303 175.731 176.000 0.058 0.000 1.081 7 Q CA -0.934 54.939 55.803 0.117 0.000 0.864 7 Q CB 0.872 29.672 28.738 0.104 0.000 1.384 7 Q HN -0.163 nan 8.270 nan 0.000 0.467 8 R N 2.180 122.702 120.500 0.037 0.000 2.449 8 R HA 0.148 4.489 4.340 0.002 0.000 0.296 8 R C -1.964 174.346 176.300 0.016 0.000 1.047 8 R CA -1.243 54.867 56.100 0.015 0.000 1.018 8 R CB 0.036 30.343 30.300 0.010 0.000 0.962 8 R HN 0.387 nan 8.270 nan 0.000 0.428 9 P HA 0.040 nan 4.420 nan 0.000 0.263 9 P C -0.895 176.410 177.300 0.008 0.000 1.601 9 P CA 0.274 63.379 63.100 0.008 0.000 1.161 9 P CB 0.170 31.867 31.700 -0.005 0.000 1.730 10 L N 4.081 125.312 121.223 0.014 0.000 2.282 10 L HA 0.519 4.860 4.340 0.002 0.000 0.288 10 L C 0.685 177.564 176.870 0.015 0.000 1.033 10 L CA -0.998 53.849 54.840 0.012 0.000 0.807 10 L CB 1.881 43.947 42.059 0.012 0.000 1.209 10 L HN 0.143 nan 8.230 nan 0.000 0.423 11 V N -0.828 119.095 119.914 0.015 0.000 2.914 11 V HA 0.624 4.745 4.120 0.002 0.000 0.314 11 V C 0.034 176.138 176.094 0.017 0.000 1.084 11 V CA -0.620 61.692 62.300 0.020 0.000 0.963 11 V CB 1.763 33.601 31.823 0.026 0.000 1.025 11 V HN 0.654 nan 8.190 nan 0.000 0.432 12 T N 5.268 119.833 114.554 0.018 0.000 2.832 12 T HA 0.639 4.990 4.350 0.002 0.000 0.296 12 T C 0.040 174.750 174.700 0.016 0.000 0.968 12 T CA 0.150 62.258 62.100 0.013 0.000 1.107 12 T CB 0.397 69.271 68.868 0.010 0.000 0.916 12 T HN 0.976 nan 8.240 nan 0.000 0.517 13 I N -0.490 120.086 120.570 0.011 0.000 2.689 13 I HA 0.664 4.834 4.170 0.002 0.000 0.299 13 I C -0.544 175.575 176.117 0.004 0.000 1.059 13 I CA -1.237 60.070 61.300 0.011 0.000 1.055 13 I CB 2.210 40.217 38.000 0.011 0.000 1.243 13 I HN 0.364 nan 8.210 nan 0.000 0.425 14 K N 5.234 125.636 120.400 0.003 0.000 2.347 14 K HA 0.448 4.769 4.320 0.002 0.000 0.262 14 K C -1.426 175.170 176.600 -0.006 0.000 1.052 14 K CA -0.664 55.621 56.287 -0.003 0.000 0.946 14 K CB 1.309 33.806 32.500 -0.005 0.000 1.220 14 K HN 0.744 nan 8.250 nan 0.000 0.450 15 I N 4.251 124.814 120.570 -0.011 0.000 2.313 15 I HA 0.288 4.459 4.170 0.002 0.000 0.286 15 I C 0.269 176.371 176.117 -0.025 0.000 1.091 15 I CA 0.299 61.588 61.300 -0.019 0.000 1.216 15 I CB 0.615 38.601 38.000 -0.023 0.000 1.434 15 I HN 0.848 nan 8.210 nan 0.000 0.487 16 G N 5.034 113.820 108.800 -0.023 0.000 2.351 16 G HA2 0.037 3.998 3.960 0.002 0.000 0.297 16 G HA3 0.037 3.998 3.960 0.002 0.000 0.297 16 G C 1.036 175.924 174.900 -0.020 0.000 1.054 16 G CA 0.298 45.383 45.100 -0.024 0.000 1.123 16 G HN 1.856 nan 8.290 nan 0.000 0.512 17 G N -0.896 107.895 108.800 -0.015 0.000 2.458 17 G HA2 -0.309 3.652 3.960 0.002 0.000 0.237 17 G HA3 -0.309 3.652 3.960 0.002 0.000 0.237 17 G C 0.601 175.494 174.900 -0.012 0.000 1.113 17 G CA 1.030 46.122 45.100 -0.013 0.000 0.655 17 G HN 1.393 nan 8.290 nan 0.000 0.513 18 Q N 0.575 120.366 119.800 -0.014 0.000 2.313 18 Q HA 0.564 4.905 4.340 0.002 0.000 0.266 18 Q C 0.040 176.033 176.000 -0.010 0.000 0.989 18 Q CA -0.013 55.782 55.803 -0.013 0.000 0.890 18 Q CB 1.058 29.786 28.738 -0.016 0.000 1.200 18 Q HN 0.471 nan 8.270 nan 0.000 0.396 19 L N 3.856 125.074 121.223 -0.008 0.000 2.259 19 L HA 0.358 4.699 4.340 0.002 0.000 0.288 19 L C 0.101 176.968 176.870 -0.005 0.000 1.051 19 L CA -0.201 54.636 54.840 -0.005 0.000 0.824 19 L CB 0.396 42.453 42.059 -0.004 0.000 1.206 19 L HN 0.452 nan 8.230 nan 0.000 0.429 20 K N 2.168 122.566 120.400 -0.004 0.000 2.280 20 K HA 0.525 4.846 4.320 0.002 0.000 0.234 20 K C -0.803 175.796 176.600 -0.000 0.000 1.028 20 K CA -0.887 55.398 56.287 -0.004 0.000 0.882 20 K CB 2.131 34.627 32.500 -0.006 0.000 1.194 20 K HN 0.370 nan 8.250 nan 0.000 0.458 21 E N 0.117 120.317 120.200 0.000 0.000 2.183 21 E HA 0.540 4.891 4.350 0.002 0.000 0.271 21 E C -1.730 174.871 176.600 0.002 0.000 0.919 21 E CA -0.670 55.731 56.400 0.003 0.000 0.781 21 E CB 1.656 31.358 29.700 0.003 0.000 1.140 21 E HN 0.609 nan 8.360 nan 0.000 0.402 22 A N 3.518 126.340 122.820 0.004 0.000 2.498 22 A HA 0.552 4.873 4.320 0.002 0.000 0.298 22 A C -1.774 175.812 177.584 0.002 0.000 1.075 22 A CA -0.756 51.283 52.037 0.002 0.000 0.714 22 A CB 1.292 20.294 19.000 0.003 0.000 1.299 22 A HN 0.551 nan 8.150 nan 0.000 0.407 23 L N 1.608 122.830 121.223 -0.001 0.000 2.275 23 L HA 0.511 4.852 4.340 0.002 0.000 0.288 23 L C -0.677 176.189 176.870 -0.006 0.000 1.046 23 L CA -0.225 54.613 54.840 -0.004 0.000 0.805 23 L CB 0.660 42.714 42.059 -0.008 0.000 1.193 23 L HN 0.587 nan 8.230 nan 0.000 0.426 24 L N 5.276 126.496 121.223 -0.005 0.000 2.433 24 L HA 0.214 4.555 4.340 0.002 0.000 0.284 24 L C -0.245 176.616 176.870 -0.015 0.000 1.120 24 L CA 0.053 54.888 54.840 -0.008 0.000 0.879 24 L CB -0.001 42.053 42.059 -0.007 0.000 1.232 24 L HN 0.582 nan 8.230 nan 0.000 0.454 25 D N 2.114 122.504 120.400 -0.016 0.000 2.454 25 D HA 0.098 4.739 4.640 0.002 0.000 0.225 25 D C 1.262 177.549 176.300 -0.022 0.000 1.081 25 D CA -0.268 53.719 54.000 -0.021 0.000 0.864 25 D CB 1.529 42.315 40.800 -0.022 0.000 1.040 25 D HN 0.569 nan 8.370 nan 0.000 0.517 26 T N -0.180 114.359 114.554 -0.025 0.000 2.995 26 T HA 0.005 4.356 4.350 0.002 0.000 0.269 26 T C 1.711 176.396 174.700 -0.024 0.000 1.091 26 T CA 0.685 62.772 62.100 -0.022 0.000 1.128 26 T CB 0.076 68.930 68.868 -0.023 0.000 0.891 26 T HN 0.295 nan 8.240 nan 0.000 0.492 27 G N 0.766 109.548 108.800 -0.031 0.000 2.985 27 G HA2 0.482 4.443 3.960 0.002 0.000 0.209 27 G HA3 0.482 4.443 3.960 0.002 0.000 0.209 27 G C 0.470 175.350 174.900 -0.033 0.000 1.165 27 G CA 0.038 45.119 45.100 -0.033 0.000 0.776 27 G HN 0.813 nan 8.290 nan 0.000 0.541 28 A N 0.578 123.380 122.820 -0.029 0.000 2.249 28 A HA 0.520 4.840 4.320 0.002 0.000 0.314 28 A C 0.715 178.286 177.584 -0.022 0.000 1.290 28 A CA -0.487 51.532 52.037 -0.030 0.000 0.893 28 A CB 0.748 19.731 19.000 -0.028 0.000 1.165 28 A HN 0.060 nan 8.150 nan 0.000 0.530 29 D N 1.082 121.469 120.400 -0.022 0.000 2.097 29 D HA -0.061 4.580 4.640 0.002 0.000 0.197 29 D C 0.085 176.381 176.300 -0.007 0.000 0.984 29 D CA 1.478 55.471 54.000 -0.013 0.000 0.826 29 D CB 0.178 40.971 40.800 -0.012 0.000 0.973 29 D HN 0.623 nan 8.370 nan 0.000 0.460 30 D N -0.072 120.322 120.400 -0.010 0.000 2.326 30 D HA 0.254 4.895 4.640 0.002 0.000 0.248 30 D C -0.158 176.140 176.300 -0.002 0.000 1.001 30 D CA -0.183 53.816 54.000 -0.001 0.000 0.961 30 D CB 1.482 42.282 40.800 0.001 0.000 1.183 30 D HN -0.209 nan 8.370 nan 0.000 0.502 31 T N 0.501 115.060 114.554 0.008 0.000 2.837 31 T HA 0.447 4.798 4.350 0.002 0.000 0.285 31 T C -0.152 174.554 174.700 0.011 0.000 0.984 31 T CA -0.502 61.603 62.100 0.008 0.000 1.049 31 T CB 1.096 69.974 68.868 0.015 0.000 0.947 31 T HN 0.036 nan 8.240 nan 0.000 0.472 32 V N 4.920 124.836 119.914 0.003 0.000 2.577 32 V HA 0.521 4.642 4.120 0.002 0.000 0.303 32 V C -0.391 175.703 176.094 0.001 0.000 1.042 32 V CA -0.836 61.465 62.300 0.003 0.000 0.872 32 V CB 1.594 33.411 31.823 -0.011 0.000 0.998 32 V HN 0.723 nan 8.190 nan 0.000 0.423 33 L N 2.392 123.619 121.223 0.006 0.000 2.303 33 L HA 0.615 4.956 4.340 0.002 0.000 0.266 33 L C 0.487 177.354 176.870 -0.006 0.000 1.011 33 L CA -0.886 53.953 54.840 -0.001 0.000 0.818 33 L CB 1.973 44.032 42.059 -0.001 0.000 1.326 33 L HN 0.593 nan 8.230 nan 0.000 0.435 34 E N 0.320 120.513 120.200 -0.012 0.000 2.425 34 E HA -0.035 4.315 4.350 0.002 0.000 0.258 34 E C -0.581 176.007 176.600 -0.020 0.000 1.151 34 E CA -0.172 56.218 56.400 -0.016 0.000 0.958 34 E CB 0.492 30.182 29.700 -0.016 0.000 0.968 34 E HN 0.336 nan 8.360 nan 0.000 0.451 35 E N 2.258 122.443 120.200 -0.024 0.000 2.491 35 E HA -0.017 4.334 4.350 0.002 0.000 0.250 35 E C -0.555 176.027 176.600 -0.030 0.000 1.061 35 E CA 0.662 57.043 56.400 -0.032 0.000 0.942 35 E CB -0.086 29.593 29.700 -0.035 0.000 0.957 35 E HN 0.361 nan 8.360 nan 0.000 0.480 36 M N 1.183 120.763 119.600 -0.033 0.000 2.773 36 M HA 0.435 4.916 4.480 0.002 0.000 0.270 36 M C -1.204 175.069 176.300 -0.045 0.000 1.238 36 M CA -1.018 54.259 55.300 -0.038 0.000 0.832 36 M CB 1.604 34.178 32.600 -0.043 0.000 1.672 36 M HN 0.225 nan 8.290 nan 0.000 0.480 37 S N 1.659 117.330 115.700 -0.049 0.000 2.422 37 S HA 0.745 5.216 4.470 0.002 0.000 0.298 37 S C -0.737 173.782 174.600 -0.135 0.000 1.118 37 S CA -0.746 57.425 58.200 -0.049 0.000 1.083 37 S CB 0.473 63.671 63.200 -0.005 0.000 0.971 37 S HN 0.639 nan 8.310 nan 0.000 0.478 38 L N 3.136 124.172 121.223 -0.312 0.000 2.334 38 L HA 0.559 4.900 4.340 0.002 0.000 0.273 38 L C -2.438 174.210 176.870 -0.371 0.000 1.013 38 L CA -2.614 51.925 54.840 -0.501 0.000 0.816 38 L CB 1.733 43.189 42.059 -1.005 0.000 1.278 38 L HN 0.414 nan 8.230 nan 0.000 0.431 39 P HA 0.414 nan 4.420 nan 0.000 0.276 39 P C -0.208 177.121 177.300 0.048 0.000 1.235 39 P CA 0.074 63.155 63.100 -0.031 0.000 0.772 39 P CB 1.019 32.705 31.700 -0.024 0.000 0.871 40 G N 1.377 110.294 108.800 0.195 0.000 2.347 40 G HA2 0.047 4.008 3.960 0.002 0.000 0.477 40 G HA3 0.047 4.008 3.960 0.002 0.000 0.477 40 G C -1.481 173.645 174.900 0.376 0.000 1.349 40 G CA -1.100 44.169 45.100 0.281 0.000 1.000 40 G HN 0.667 nan 8.290 nan 0.000 0.605 41 R N 0.196 120.815 120.500 0.198 0.000 2.357 41 R HA 0.567 4.908 4.340 0.002 0.000 0.296 41 R C 0.197 176.485 176.300 -0.021 0.000 1.052 41 R CA -0.638 55.464 56.100 0.003 0.000 0.988 41 R CB 0.503 30.763 30.300 -0.067 0.000 1.025 41 R HN 0.807 nan 8.270 nan 0.000 0.469 42 W N 2.840 124.008 121.300 -0.220 0.000 2.820 42 W HA 0.530 5.191 4.660 0.002 0.000 0.350 42 W C -1.443 174.926 176.519 -0.250 0.000 1.116 42 W CA -1.248 55.818 57.345 -0.465 0.000 1.146 42 W CB 0.760 29.690 29.460 -0.883 0.000 1.433 42 W HN 0.351 nan 8.180 nan 0.000 0.561 43 K N 2.597 123.100 120.400 0.172 0.000 2.426 43 K HA 0.317 4.638 4.320 0.002 0.000 0.254 43 K C -2.573 174.172 176.600 0.243 0.000 0.936 43 K CA -1.830 54.539 56.287 0.138 0.000 0.801 43 K CB 2.665 35.183 32.500 0.031 0.000 1.139 43 K HN 0.059 nan 8.250 nan 0.000 0.424 44 P HA 0.034 nan 4.420 nan 0.000 0.271 44 P C -1.138 176.226 177.300 0.106 0.000 1.226 44 P CA 0.012 63.237 63.100 0.207 0.000 0.765 44 P CB 0.788 32.626 31.700 0.230 0.000 0.835 45 K N 3.496 123.940 120.400 0.073 0.000 2.422 45 K HA 0.558 4.879 4.320 0.002 0.000 0.251 45 K C -1.141 175.505 176.600 0.076 0.000 0.933 45 K CA -1.105 55.222 56.287 0.067 0.000 0.798 45 K CB 1.756 34.288 32.500 0.053 0.000 1.238 45 K HN 0.307 nan 8.250 nan 0.000 0.428 46 M N 6.097 125.764 119.600 0.112 0.000 2.114 46 M HA 0.434 4.915 4.480 0.002 0.000 0.332 46 M C -1.038 175.420 176.300 0.264 0.000 1.014 46 M CA -0.595 54.816 55.300 0.186 0.000 0.956 46 M CB 0.852 33.567 32.600 0.191 0.000 1.551 46 M HN 0.523 nan 8.290 nan 0.000 0.427 47 I N 1.719 122.380 120.570 0.150 0.000 2.474 47 I HA 0.959 5.130 4.170 0.002 0.000 0.294 47 I C -0.062 175.786 176.117 -0.448 0.000 1.005 47 I CA -0.877 60.385 61.300 -0.062 0.000 1.113 47 I CB 1.816 39.772 38.000 -0.074 0.000 1.289 47 I HN 0.674 nan 8.210 nan 0.000 0.436 48 G N 2.551 110.654 108.800 -1.161 0.000 2.432 48 G HA2 0.735 4.696 3.960 0.002 0.000 0.331 48 G HA3 0.735 4.696 3.960 0.002 0.000 0.331 48 G C -0.402 174.093 174.900 -0.675 0.000 1.170 48 G CA -0.384 43.749 45.100 -1.612 0.000 0.943 48 G HN 1.010 nan 8.290 nan 0.000 0.483 49 G N -0.660 107.889 108.800 -0.418 0.000 3.366 49 G HA2 0.380 4.341 3.960 0.002 0.000 0.179 49 G HA3 0.380 4.341 3.960 0.002 0.000 0.179 49 G C 0.606 175.424 174.900 -0.137 0.000 1.143 49 G CA -0.209 44.760 45.100 -0.219 0.000 0.810 49 G HN 0.402 nan 8.290 nan 0.000 0.697 50 I N 1.328 121.847 120.570 -0.085 0.000 2.296 50 I HA 0.083 4.254 4.170 0.002 0.000 0.242 50 I C 2.883 178.983 176.117 -0.027 0.000 1.087 50 I CA 1.833 63.104 61.300 -0.048 0.000 1.393 50 I CB -1.190 36.788 38.000 -0.038 0.000 1.093 50 I HN 0.474 nan 8.210 nan 0.000 0.421 51 G N -0.364 108.421 108.800 -0.026 0.000 2.496 51 G HA2 0.222 4.183 3.960 0.002 0.000 0.214 51 G HA3 0.222 4.183 3.960 0.002 0.000 0.214 51 G C 0.794 175.707 174.900 0.021 0.000 1.234 51 G CA 0.970 46.068 45.100 -0.002 0.000 0.807 51 G HN 0.558 nan 8.290 nan 0.000 0.543 52 G N -1.785 107.026 108.800 0.018 0.000 2.500 52 G HA2 0.448 4.409 3.960 0.002 0.000 0.299 52 G HA3 0.448 4.409 3.960 0.002 0.000 0.299 52 G C -1.604 173.333 174.900 0.061 0.000 1.242 52 G CA -0.959 44.205 45.100 0.105 0.000 0.859 52 G HN 0.051 nan 8.290 nan 0.000 0.481 53 F N 0.864 120.812 119.950 -0.004 0.000 2.379 53 F HA 0.724 5.251 4.527 -0.001 0.000 0.332 53 F C 0.973 176.769 175.800 -0.007 0.000 1.096 53 F CA -0.509 57.488 58.000 -0.005 0.000 1.105 53 F CB 1.542 40.541 39.000 -0.003 0.000 1.189 53 F HN 0.492 nan 8.300 nan 0.000 0.515 54 I N -0.968 119.684 120.570 0.137 0.000 3.042 54 I HA 0.576 4.747 4.170 0.002 0.000 0.310 54 I C -1.232 174.932 176.117 0.078 0.000 1.117 54 I CA -1.197 60.149 61.300 0.077 0.000 1.003 54 I CB 2.313 40.322 38.000 0.016 0.000 1.228 54 I HN 0.357 nan 8.210 nan 0.000 0.443 55 K N 3.289 123.715 120.400 0.043 0.000 2.234 55 K HA 0.621 4.942 4.320 0.002 0.000 0.277 55 K C -0.754 175.835 176.600 -0.018 0.000 1.038 55 K CA -0.602 55.700 56.287 0.025 0.000 0.888 55 K CB 1.677 34.186 32.500 0.016 0.000 1.091 55 K HN 0.603 nan 8.250 nan 0.000 0.467 56 V N 0.769 120.670 119.914 -0.021 0.000 3.126 56 V HA 0.631 4.752 4.120 0.002 0.000 0.314 56 V C -0.808 175.226 176.094 -0.101 0.000 1.138 56 V CA -1.298 60.966 62.300 -0.061 0.000 1.034 56 V CB 1.909 33.716 31.823 -0.027 0.000 1.075 56 V HN 0.649 nan 8.190 nan 0.000 0.442 57 R N 1.638 122.033 120.500 -0.176 0.000 2.265 57 R HA 0.434 4.775 4.340 0.002 0.000 0.328 57 R C -0.429 175.764 176.300 -0.178 0.000 0.969 57 R CA -0.321 55.610 56.100 -0.283 0.000 0.832 57 R CB 1.477 31.351 30.300 -0.710 0.000 1.139 57 R HN 0.882 nan 8.270 nan 0.000 0.457 58 Q N 3.884 123.630 119.800 -0.091 0.000 2.337 58 Q HA 0.122 4.463 4.340 0.002 0.000 0.255 58 Q C -1.241 174.701 176.000 -0.097 0.000 0.997 58 Q CA -0.228 55.554 55.803 -0.036 0.000 0.925 58 Q CB 0.534 29.283 28.738 0.019 0.000 1.212 58 Q HN 0.533 nan 8.270 nan 0.000 0.436 59 Y N 2.926 123.288 120.300 0.103 0.000 2.328 59 Y HA 0.240 4.791 4.550 0.002 0.000 0.337 59 Y C -0.437 175.503 175.900 0.067 0.000 1.008 59 Y CA -0.672 57.490 58.100 0.103 0.000 1.129 59 Y CB 1.417 39.929 38.460 0.086 0.000 1.185 59 Y HN 0.656 nan 8.280 nan 0.000 0.476 60 D N 2.064 122.585 120.400 0.203 0.000 2.283 60 D HA 0.194 4.835 4.640 0.002 0.000 0.248 60 D C -0.698 175.670 176.300 0.112 0.000 1.072 60 D CA -0.454 53.621 54.000 0.125 0.000 0.929 60 D CB 0.574 41.424 40.800 0.084 0.000 1.182 60 D HN 0.529 nan 8.370 nan 0.000 0.433 61 Q N -0.377 119.469 119.800 0.077 0.000 2.429 61 Q HA -0.256 4.085 4.340 0.002 0.000 0.365 61 Q C -1.125 174.908 176.000 0.054 0.000 1.384 61 Q CA 0.424 56.261 55.803 0.058 0.000 1.089 61 Q CB -1.564 27.201 28.738 0.046 0.000 1.264 61 Q HN 0.315 nan 8.270 nan 0.000 0.342 62 I N 1.648 122.249 120.570 0.051 0.000 2.562 62 I HA 0.504 4.675 4.170 0.002 0.000 0.301 62 I C -0.082 176.048 176.117 0.021 0.000 1.003 62 I CA -0.993 60.324 61.300 0.029 0.000 1.127 62 I CB 1.854 39.868 38.000 0.023 0.000 1.304 62 I HN 0.583 nan 8.210 nan 0.000 0.446 63 L N 6.791 128.020 121.223 0.011 0.000 2.317 63 L HA 0.699 5.040 4.340 0.002 0.000 0.281 63 L C -1.288 175.586 176.870 0.007 0.000 1.024 63 L CA -0.329 54.518 54.840 0.012 0.000 0.810 63 L CB 0.754 42.820 42.059 0.011 0.000 1.240 63 L HN 0.475 nan 8.230 nan 0.000 0.427 64 I N 3.742 124.320 120.570 0.013 0.000 2.533 64 I HA 0.330 4.501 4.170 0.002 0.000 0.290 64 I C -0.633 175.497 176.117 0.022 0.000 1.056 64 I CA -0.654 60.653 61.300 0.012 0.000 1.057 64 I CB 2.072 40.080 38.000 0.012 0.000 1.240 64 I HN 0.545 nan 8.210 nan 0.000 0.423 65 E N 6.342 126.553 120.200 0.018 0.000 1.936 65 E HA 0.349 4.699 4.350 0.002 0.000 0.267 65 E C -0.643 175.980 176.600 0.039 0.000 1.076 65 E CA -0.353 56.063 56.400 0.027 0.000 0.870 65 E CB 0.867 30.572 29.700 0.009 0.000 1.093 65 E HN 0.445 nan 8.360 nan 0.000 0.411 66 I N 2.236 122.845 120.570 0.064 0.000 2.347 66 I HA -0.006 4.165 4.170 0.002 0.000 0.294 66 I C 0.570 176.761 176.117 0.124 0.000 1.090 66 I CA -0.352 60.990 61.300 0.071 0.000 1.314 66 I CB 0.481 38.514 38.000 0.055 0.000 1.423 66 I HN 0.628 nan 8.210 nan 0.000 0.503 67 C N 6.403 125.758 119.300 0.091 0.000 3.727 67 C HA -0.154 4.307 4.460 0.002 0.000 0.293 67 C C 1.476 176.536 174.990 0.117 0.000 1.339 67 C CA 0.565 59.649 59.018 0.110 0.000 2.150 67 C CB -2.418 25.401 27.740 0.132 0.000 1.383 67 C HN 1.306 nan 8.230 nan 0.000 0.614 68 G N 1.443 110.238 108.800 -0.007 0.000 2.273 68 G HA2 -0.230 3.731 3.960 0.002 0.000 0.280 68 G HA3 -0.230 3.731 3.960 0.002 0.000 0.280 68 G C -0.414 174.224 174.900 -0.437 0.000 1.047 68 G CA 0.864 45.858 45.100 -0.177 0.000 0.869 68 G HN 1.216 nan 8.290 nan 0.000 0.502 69 H N -1.072 117.999 119.070 0.002 0.000 2.966 69 H HA 0.455 5.012 4.556 0.002 0.000 0.347 69 H C -0.133 175.196 175.328 0.002 0.000 1.048 69 H CA -0.883 55.167 56.048 0.003 0.000 1.295 69 H CB 1.228 30.992 29.762 0.003 0.000 1.744 69 H HN 0.203 nan 8.280 nan 0.000 0.513 70 K N 2.131 122.588 120.400 0.094 0.000 2.297 70 K HA 0.685 5.006 4.320 0.002 0.000 0.286 70 K C -0.648 175.990 176.600 0.062 0.000 1.053 70 K CA -0.425 55.896 56.287 0.057 0.000 0.940 70 K CB 1.080 33.598 32.500 0.031 0.000 1.019 70 K HN 0.582 nan 8.250 nan 0.000 0.475 71 A N 4.168 127.017 122.820 0.047 0.000 2.449 71 A HA 0.645 4.966 4.320 0.002 0.000 0.302 71 A C -0.835 176.765 177.584 0.028 0.000 1.048 71 A CA -0.815 51.244 52.037 0.037 0.000 0.708 71 A CB 0.905 19.926 19.000 0.035 0.000 1.274 71 A HN 0.681 nan 8.150 nan 0.000 0.410 72 I N 1.282 121.867 120.570 0.025 0.000 2.530 72 I HA 0.774 4.945 4.170 0.002 0.000 0.297 72 I C 0.630 176.762 176.117 0.026 0.000 1.011 72 I CA -0.349 60.966 61.300 0.024 0.000 1.107 72 I CB 2.393 40.407 38.000 0.023 0.000 1.285 72 I HN 0.935 nan 8.210 nan 0.000 0.436 73 G N 2.639 111.457 108.800 0.030 0.000 2.342 73 G HA2 0.293 4.254 3.960 0.002 0.000 0.297 73 G HA3 0.293 4.254 3.960 0.002 0.000 0.297 73 G C -1.377 173.551 174.900 0.047 0.000 1.313 73 G CA -0.587 44.533 45.100 0.034 0.000 0.830 73 G HN 0.374 nan 8.290 nan 0.000 0.506 74 T N 0.321 114.904 114.554 0.050 0.000 2.851 74 T HA 0.503 4.854 4.350 0.002 0.000 0.298 74 T C -0.131 174.612 174.700 0.072 0.000 0.977 74 T CA -0.008 62.133 62.100 0.068 0.000 1.126 74 T CB 1.324 70.227 68.868 0.057 0.000 0.916 74 T HN 0.555 nan 8.240 nan 0.000 0.529 75 V N 5.251 125.229 119.914 0.107 0.000 2.444 75 V HA 0.406 4.527 4.120 0.002 0.000 0.294 75 V C -0.119 176.060 176.094 0.143 0.000 1.022 75 V CA -0.858 61.504 62.300 0.103 0.000 0.850 75 V CB 1.518 33.393 31.823 0.087 0.000 0.992 75 V HN 0.723 nan 8.190 nan 0.000 0.426 76 L N 5.137 126.414 121.223 0.090 0.000 2.325 76 L HA 0.680 5.021 4.340 0.002 0.000 0.279 76 L C -0.563 176.351 176.870 0.074 0.000 1.054 76 L CA -0.718 54.168 54.840 0.077 0.000 0.804 76 L CB 1.796 43.875 42.059 0.033 0.000 1.200 76 L HN 0.323 nan 8.230 nan 0.000 0.436 77 V N 1.669 121.627 119.914 0.074 0.000 2.540 77 V HA 0.916 5.037 4.120 0.002 0.000 0.302 77 V C 0.275 176.357 176.094 -0.021 0.000 1.035 77 V CA -0.254 62.072 62.300 0.044 0.000 0.873 77 V CB 1.588 33.473 31.823 0.105 0.000 0.992 77 V HN 1.005 nan 8.190 nan 0.000 0.428 78 G N 4.545 113.329 108.800 -0.027 0.000 2.489 78 G HA2 0.504 4.465 3.960 0.002 0.000 0.305 78 G HA3 0.504 4.465 3.960 0.002 0.000 0.305 78 G C -3.169 171.711 174.900 -0.034 0.000 1.311 78 G CA -0.681 44.392 45.100 -0.044 0.000 0.813 78 G HN 0.410 nan 8.290 nan 0.000 0.480 79 P HA 0.187 nan 4.420 nan 0.000 0.244 79 P C -0.255 177.033 177.300 -0.020 0.000 1.723 79 P CA 0.593 63.678 63.100 -0.024 0.000 1.110 79 P CB 0.090 31.777 31.700 -0.021 0.000 1.972 80 T N 2.848 117.390 114.554 -0.020 0.000 2.829 80 T HA 0.416 4.767 4.350 0.002 0.000 0.280 80 T C -1.341 173.350 174.700 -0.016 0.000 0.999 80 T CA -2.275 59.813 62.100 -0.019 0.000 0.983 80 T CB 1.398 70.253 68.868 -0.021 0.000 0.968 80 T HN 0.067 nan 8.240 nan 0.000 0.446 81 P HA 0.113 nan 4.420 nan 0.000 0.225 81 P C 0.216 177.509 177.300 -0.011 0.000 1.156 81 P CA 0.406 63.499 63.100 -0.012 0.000 0.787 81 P CB 0.383 32.076 31.700 -0.012 0.000 0.802 82 V N 0.296 120.202 119.914 -0.013 0.000 2.888 82 V HA 0.341 4.462 4.120 0.002 0.000 0.309 82 V C -1.232 174.856 176.094 -0.011 0.000 1.114 82 V CA -1.131 61.163 62.300 -0.011 0.000 0.940 82 V CB 2.163 33.980 31.823 -0.010 0.000 1.021 82 V HN -0.122 nan 8.190 nan 0.000 0.426 83 N N 5.717 124.411 118.700 -0.009 0.000 2.475 83 N HA 0.376 5.117 4.740 0.002 0.000 0.267 83 N C -0.697 174.808 175.510 -0.008 0.000 1.169 83 N CA 0.330 53.376 53.050 -0.008 0.000 0.947 83 N CB 1.056 39.540 38.487 -0.005 0.000 1.061 83 N HN 0.582 nan 8.380 nan 0.000 0.466 84 I N 3.389 123.954 120.570 -0.008 0.000 2.389 84 I HA 0.275 4.446 4.170 0.002 0.000 0.288 84 I C -0.147 175.966 176.117 -0.006 0.000 0.999 84 I CA -0.711 60.583 61.300 -0.010 0.000 1.129 84 I CB 1.597 39.587 38.000 -0.016 0.000 1.288 84 I HN 0.171 nan 8.210 nan 0.000 0.444 85 I N 5.880 126.447 120.570 -0.005 0.000 2.291 85 I HA 0.297 4.468 4.170 0.002 0.000 0.290 85 I C 0.938 177.052 176.117 -0.005 0.000 1.050 85 I CA 0.148 61.447 61.300 -0.002 0.000 1.245 85 I CB 0.585 38.585 38.000 0.001 0.000 1.405 85 I HN 0.609 nan 8.210 nan 0.000 0.478 86 G N 5.889 114.687 108.800 -0.004 0.000 2.525 86 G HA2 0.297 4.258 3.960 0.002 0.000 0.287 86 G HA3 0.297 4.258 3.960 0.002 0.000 0.287 86 G C 1.019 175.916 174.900 -0.005 0.000 1.350 86 G CA -0.438 44.657 45.100 -0.007 0.000 1.039 86 G HN 0.555 nan 8.290 nan 0.000 0.513 87 R N 0.140 120.636 120.500 -0.007 0.000 2.091 87 R HA -0.164 4.177 4.340 0.002 0.000 0.238 87 R C 2.539 178.838 176.300 -0.001 0.000 1.136 87 R CA 1.685 57.782 56.100 -0.005 0.000 0.959 87 R CB -0.344 29.953 30.300 -0.005 0.000 0.856 87 R HN 0.717 nan 8.270 nan 0.000 0.437 88 N N 1.008 119.710 118.700 0.002 0.000 2.137 88 N HA -0.208 4.533 4.740 0.002 0.000 0.190 88 N C 1.519 177.034 175.510 0.007 0.000 1.017 88 N CA 1.585 54.639 53.050 0.007 0.000 0.859 88 N CB -0.341 38.154 38.487 0.012 0.000 1.002 88 N HN 0.175 nan 8.380 nan 0.000 0.428 89 L N 0.262 121.489 121.223 0.007 0.000 2.253 89 L HA 0.234 4.575 4.340 0.002 0.000 0.205 89 L C 2.537 179.407 176.870 -0.000 0.000 1.078 89 L CA 0.365 55.209 54.840 0.007 0.000 0.805 89 L CB -1.059 41.006 42.059 0.011 0.000 0.963 89 L HN 0.128 nan 8.230 nan 0.000 0.459 90 L N 0.075 121.295 121.223 -0.005 0.000 2.013 90 L HA -0.274 4.066 4.340 0.002 0.000 0.212 90 L C 2.623 179.482 176.870 -0.020 0.000 1.073 90 L CA 2.110 56.942 54.840 -0.014 0.000 0.753 90 L CB -0.861 41.191 42.059 -0.013 0.000 0.890 90 L HN 0.414 nan 8.230 nan 0.000 0.432 91 T N -3.718 110.829 114.554 -0.013 0.000 2.803 91 T HA -0.217 4.134 4.350 0.002 0.000 0.269 91 T C 1.813 176.504 174.700 -0.016 0.000 1.052 91 T CA 0.864 62.956 62.100 -0.013 0.000 1.136 91 T CB -0.257 68.608 68.868 -0.006 0.000 0.864 91 T HN 0.256 nan 8.240 nan 0.000 0.467 92 Q N 1.698 121.491 119.800 -0.010 0.000 2.084 92 Q HA 0.022 4.363 4.340 0.002 0.000 0.202 92 Q C 2.473 178.461 176.000 -0.021 0.000 0.978 92 Q CA 1.408 57.207 55.803 -0.006 0.000 0.844 92 Q CB -0.636 28.106 28.738 0.006 0.000 0.898 92 Q HN 0.908 nan 8.270 nan 0.000 0.426 93 I N -2.945 117.599 120.570 -0.043 0.000 3.749 93 I HA 0.314 4.485 4.170 0.002 0.000 0.314 93 I C 0.671 176.712 176.117 -0.126 0.000 1.267 93 I CA 0.426 61.661 61.300 -0.109 0.000 1.169 93 I CB -0.734 37.177 38.000 -0.148 0.000 1.009 93 I HN 0.114 nan 8.210 nan 0.000 0.444 94 G N 1.951 110.709 108.800 -0.070 0.000 2.371 94 G HA2 -0.316 3.645 3.960 0.002 0.000 0.299 94 G HA3 -0.316 3.645 3.960 0.002 0.000 0.299 94 G C 0.106 174.969 174.900 -0.061 0.000 1.014 94 G CA 0.257 45.323 45.100 -0.057 0.000 1.097 94 G HN 0.646 nan 8.290 nan 0.000 0.512 95 C N 1.410 120.678 119.300 -0.053 0.000 2.463 95 C HA 0.901 5.362 4.460 0.002 0.000 0.380 95 C C 1.036 176.013 174.990 -0.022 0.000 1.264 95 C CA 0.594 59.586 59.018 -0.043 0.000 2.161 95 C CB 0.221 27.937 27.740 -0.039 0.000 2.515 95 C HN 1.130 nan 8.230 nan 0.000 0.565 96 T N 3.986 118.531 114.554 -0.014 0.000 2.903 96 T HA 0.596 4.947 4.350 0.002 0.000 0.299 96 T C -1.086 173.625 174.700 0.019 0.000 1.093 96 T CA -0.805 61.295 62.100 0.001 0.000 1.002 96 T CB 1.294 70.160 68.868 -0.004 0.000 1.127 96 T HN 0.422 nan 8.240 nan 0.000 0.488 97 L N 2.611 123.860 121.223 0.045 0.000 2.272 97 L HA 0.599 4.940 4.340 0.002 0.000 0.289 97 L C -0.848 176.107 176.870 0.141 0.000 1.032 97 L CA -0.304 54.594 54.840 0.096 0.000 0.810 97 L CB 0.585 42.716 42.059 0.120 0.000 1.205 97 L HN 0.736 nan 8.230 nan 0.000 0.422 98 N N 4.597 123.389 118.700 0.154 0.000 2.258 98 N HA 0.805 5.546 4.740 0.002 0.000 0.299 98 N C -1.074 174.580 175.510 0.240 0.000 1.047 98 N CA -0.384 52.729 53.050 0.104 0.000 0.814 98 N CB 1.878 40.380 38.487 0.025 0.000 1.413 98 N HN 0.372 nan 8.380 nan 0.000 0.478 99 F N 0.000 119.933 119.950 -0.028 0.000 2.286 99 F HA 0.000 4.528 4.527 0.002 0.000 0.279 99 F CA 0.000 57.982 58.000 -0.030 0.000 1.383 99 F CB 0.000 38.975 39.000 -0.041 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574