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 3c0d_1_C DATA FIRST_RESID 4 DATA SEQUENCE LTKVKLCQLD DLXPFIGATV LIEGERVALF YIPDSGVYAV QDWDPIGKAY DATA SEQUENCE VXSRGIVGDI NGEXCVASPL YKQHFSLKSG QCLEDEAHCL KTWRVTVDDN DATA SEQUENCE QVCYLA 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.878 176.870 0.013 0.000 1.165 4 L CA 0.000 54.855 54.840 0.024 0.000 0.813 4 L CB 0.000 42.070 42.059 0.018 0.000 0.961 5 T N 2.143 116.700 114.554 0.004 0.000 2.766 5 T HA 0.288 4.636 4.350 -0.002 0.000 0.295 5 T C -0.252 174.419 174.700 -0.050 0.000 1.024 5 T CA -0.019 62.069 62.100 -0.020 0.000 1.018 5 T CB 0.892 69.745 68.868 -0.025 0.000 1.002 5 T HN 0.054 nan 8.240 nan 0.000 0.532 6 K N 0.156 120.506 120.400 -0.083 0.000 2.281 6 K HA 0.755 5.074 4.320 -0.002 0.000 0.242 6 K C -1.431 175.037 176.600 -0.220 0.000 0.971 6 K CA -0.927 55.274 56.287 -0.143 0.000 0.834 6 K CB 2.070 34.513 32.500 -0.095 0.000 1.181 6 K HN 0.229 nan 8.250 nan 0.000 0.435 7 V N 2.132 121.826 119.914 -0.367 0.000 2.567 7 V HA 0.170 4.289 4.120 -0.002 0.000 0.298 7 V C -0.711 175.202 176.094 -0.302 0.000 1.047 7 V CA -1.176 60.898 62.300 -0.377 0.000 0.880 7 V CB 1.600 33.068 31.823 -0.591 0.000 1.009 7 V HN 0.670 nan 8.190 nan 0.000 0.429 8 K N 3.010 123.315 120.400 -0.158 0.000 2.511 8 K HA -0.037 4.281 4.320 -0.002 0.000 0.277 8 K C 0.400 176.963 176.600 -0.061 0.000 1.025 8 K CA 0.131 56.361 56.287 -0.096 0.000 1.112 8 K CB 0.603 33.063 32.500 -0.068 0.000 0.859 8 K HN 0.469 nan 8.250 nan 0.000 0.485 9 L N 3.961 125.167 121.223 -0.028 0.000 2.435 9 L HA 0.150 4.488 4.340 -0.002 0.000 0.195 9 L C 0.321 177.178 176.870 -0.022 0.000 1.072 9 L CA 1.136 55.991 54.840 0.024 0.000 0.833 9 L CB 0.454 42.555 42.059 0.071 0.000 1.081 9 L HN 0.990 nan 8.230 nan 0.000 0.485 10 C N -2.728 116.545 119.300 -0.045 0.000 3.216 10 C HA 0.546 5.005 4.460 -0.002 0.000 0.346 10 C C -1.351 173.591 174.990 -0.079 0.000 1.384 10 C CA -1.060 57.919 59.018 -0.065 0.000 1.208 10 C CB 0.656 28.349 27.740 -0.078 0.000 1.483 10 C HN 0.281 nan 8.230 nan 0.000 0.453 11 Q N 1.189 120.937 119.800 -0.087 0.000 2.256 11 Q HA 0.359 4.698 4.340 -0.002 0.000 0.254 11 Q C 0.745 176.662 176.000 -0.137 0.000 0.916 11 Q CA -0.599 55.146 55.803 -0.098 0.000 0.932 11 Q CB 1.585 30.275 28.738 -0.080 0.000 1.207 11 Q HN 0.831 nan 8.270 nan 0.000 0.426 12 L N 3.630 124.749 121.223 -0.173 0.000 2.051 12 L HA -0.227 4.112 4.340 -0.002 0.000 0.214 12 L C 1.281 177.988 176.870 -0.271 0.000 1.076 12 L CA 2.222 56.894 54.840 -0.280 0.000 0.758 12 L CB -0.462 41.411 42.059 -0.310 0.000 0.890 12 L HN 0.747 nan 8.230 nan 0.000 0.433 13 D N -2.186 118.109 120.400 -0.175 0.000 2.390 13 D HA -0.155 4.483 4.640 -0.002 0.000 0.235 13 D C 0.505 176.743 176.300 -0.103 0.000 1.040 13 D CA 0.660 54.584 54.000 -0.126 0.000 0.923 13 D CB -0.254 40.497 40.800 -0.082 0.000 0.886 13 D HN 0.438 nan 8.370 nan 0.000 0.532 14 D N 0.285 120.614 120.400 -0.119 0.000 2.367 14 D HA 0.168 4.807 4.640 -0.002 0.000 0.207 14 D C 1.099 177.340 176.300 -0.097 0.000 1.034 14 D CA 0.060 54.004 54.000 -0.093 0.000 0.861 14 D CB 0.955 41.701 40.800 -0.090 0.000 0.943 14 D HN 0.293 nan 8.370 nan 0.000 0.515 18 F N -0.455 119.576 119.950 0.135 0.000 2.778 18 F HA -0.227 4.298 4.527 -0.002 0.000 0.399 18 F C 0.521 176.482 175.800 0.269 0.000 0.604 18 F CA 0.420 58.527 58.000 0.179 0.000 1.106 18 F CB -1.353 37.697 39.000 0.084 0.000 1.643 18 F HN 0.291 nan 8.300 nan 0.000 0.290 19 I N 1.210 121.968 120.570 0.312 0.000 2.304 19 I HA 0.421 4.590 4.170 -0.002 0.000 0.291 19 I C 1.276 177.413 176.117 0.032 0.000 1.018 19 I CA -0.234 61.191 61.300 0.209 0.000 1.260 19 I CB 0.399 38.470 38.000 0.118 0.000 1.390 19 I HN 0.128 nan 8.210 nan 0.000 0.475 20 G N 5.106 113.849 108.800 -0.094 0.000 2.353 20 G HA2 0.355 4.314 3.960 -0.002 0.000 0.239 20 G HA3 0.355 4.314 3.960 -0.002 0.000 0.239 20 G C -0.134 174.540 174.900 -0.376 0.000 1.295 20 G CA -0.217 44.456 45.100 -0.711 0.000 0.884 20 G HN 0.845 nan 8.290 nan 0.000 0.537 21 A N 2.428 125.003 122.820 -0.409 0.000 2.343 21 A HA 0.792 5.111 4.320 -0.002 0.000 0.308 21 A C 0.400 177.841 177.584 -0.238 0.000 1.092 21 A CA -0.372 51.522 52.037 -0.239 0.000 0.751 21 A CB 1.209 20.102 19.000 -0.179 0.000 1.203 21 A HN 1.204 nan 8.150 nan 0.000 0.452 22 T N -0.153 114.293 114.554 -0.181 0.000 2.909 22 T HA 0.677 5.025 4.350 -0.002 0.000 0.289 22 T C 0.243 174.843 174.700 -0.167 0.000 1.005 22 T CA 0.027 62.024 62.100 -0.173 0.000 1.084 22 T CB 0.907 69.688 68.868 -0.146 0.000 0.975 22 T HN 1.761 nan 8.240 nan 0.000 0.509 23 V N -0.626 119.174 119.914 -0.189 0.000 3.232 23 V HA 0.714 4.833 4.120 -0.002 0.000 0.303 23 V C -1.627 174.337 176.094 -0.217 0.000 1.311 23 V CA -1.402 60.788 62.300 -0.182 0.000 1.061 23 V CB 1.799 33.514 31.823 -0.180 0.000 1.085 23 V HN 0.727 nan 8.190 nan 0.000 0.447 24 L N 2.275 123.385 121.223 -0.188 0.000 2.298 24 L HA 0.614 4.953 4.340 -0.002 0.000 0.284 24 L C -0.374 176.368 176.870 -0.212 0.000 1.013 24 L CA -0.586 54.138 54.840 -0.194 0.000 0.824 24 L CB 0.915 42.894 42.059 -0.132 0.000 1.221 24 L HN 0.636 nan 8.230 nan 0.000 0.418 25 I N 4.711 125.084 120.570 -0.328 0.000 2.377 25 I HA 0.207 4.376 4.170 -0.002 0.000 0.282 25 I C -0.118 175.874 176.117 -0.207 0.000 1.091 25 I CA -0.402 60.655 61.300 -0.405 0.000 1.207 25 I CB 0.240 37.709 38.000 -0.884 0.000 1.429 25 I HN 0.514 nan 8.210 nan 0.000 0.491 26 E N 4.495 124.647 120.200 -0.080 0.000 2.313 26 E HA -0.201 4.148 4.350 -0.002 0.000 0.190 26 E C 1.064 177.651 176.600 -0.021 0.000 1.406 26 E CA 0.936 57.330 56.400 -0.011 0.000 0.668 26 E CB -1.205 28.516 29.700 0.036 0.000 1.135 26 E HN 1.093 nan 8.360 nan 0.000 0.375 27 G N 0.750 109.523 108.800 -0.044 0.000 2.216 27 G HA2 -0.396 3.563 3.960 -0.002 0.000 0.269 27 G HA3 -0.396 3.563 3.960 -0.002 0.000 0.269 27 G C 0.245 175.114 174.900 -0.051 0.000 0.981 27 G CA 1.145 46.218 45.100 -0.046 0.000 0.658 27 G HN 0.448 nan 8.290 nan 0.000 0.539 28 E N 0.199 120.363 120.200 -0.060 0.000 2.191 28 E HA 0.476 4.825 4.350 -0.002 0.000 0.278 28 E C 0.523 177.044 176.600 -0.132 0.000 0.972 28 E CA -1.025 55.358 56.400 -0.029 0.000 0.804 28 E CB 0.435 30.194 29.700 0.099 0.000 1.110 28 E HN 0.132 nan 8.360 nan 0.000 0.394 29 R N 3.083 123.533 120.500 -0.084 0.000 2.351 29 R HA 0.162 4.501 4.340 -0.002 0.000 0.321 29 R C -0.734 175.483 176.300 -0.139 0.000 1.182 29 R CA -0.087 55.925 56.100 -0.148 0.000 1.011 29 R CB -0.061 30.129 30.300 -0.183 0.000 1.048 29 R HN 0.271 nan 8.270 nan 0.000 0.490 30 V N 1.634 121.371 119.914 -0.294 0.000 2.713 30 V HA 0.586 4.705 4.120 -0.002 0.000 0.307 30 V C 0.290 176.252 176.094 -0.221 0.000 1.052 30 V CA -0.935 61.141 62.300 -0.373 0.000 0.967 30 V CB 1.893 33.299 31.823 -0.694 0.000 1.019 30 V HN 0.729 nan 8.190 nan 0.000 0.459 31 A N 4.624 127.358 122.820 -0.143 0.000 2.323 31 A HA 0.728 5.046 4.320 -0.002 0.000 0.305 31 A C -0.738 176.741 177.584 -0.175 0.000 1.275 31 A CA -0.477 51.463 52.037 -0.163 0.000 0.804 31 A CB 0.304 19.260 19.000 -0.073 0.000 1.152 31 A HN 0.755 nan 8.150 nan 0.000 0.487 32 L N 1.664 122.735 121.223 -0.254 0.000 2.395 32 L HA 0.536 4.875 4.340 -0.002 0.000 0.269 32 L C -0.913 175.761 176.870 -0.327 0.000 1.133 32 L CA -0.068 54.676 54.840 -0.159 0.000 0.812 32 L CB 0.725 42.706 42.059 -0.129 0.000 1.125 32 L HN 0.625 nan 8.230 nan 0.000 0.452 33 F N 1.644 121.646 119.950 0.087 0.000 2.557 33 F HA 0.282 4.808 4.527 -0.001 0.000 0.316 33 F C -0.547 175.310 175.800 0.095 0.000 1.141 33 F CA -0.634 57.430 58.000 0.107 0.000 0.922 33 F CB 1.535 40.629 39.000 0.157 0.000 1.194 33 F HN 0.193 nan 8.300 nan 0.000 0.443 34 Y N 5.281 125.623 120.300 0.070 0.000 2.356 34 Y HA 0.685 5.234 4.550 -0.002 0.000 0.334 34 Y C -1.219 174.515 175.900 -0.277 0.000 0.958 34 Y CA -1.555 56.476 58.100 -0.115 0.000 1.196 34 Y CB 0.647 39.023 38.460 -0.140 0.000 1.137 34 Y HN 0.449 nan 8.280 nan 0.000 0.485 35 I N 10.476 130.718 120.570 -0.546 0.000 2.307 35 I HA 0.323 4.491 4.170 -0.002 0.000 0.287 35 I C -1.645 174.009 176.117 -0.773 0.000 1.054 35 I CA -2.306 58.613 61.300 -0.635 0.000 1.218 35 I CB 1.419 39.348 38.000 -0.118 0.000 1.398 35 I HN 0.525 nan 8.210 nan 0.000 0.475 36 P HA -0.247 nan 4.420 nan 0.000 0.221 36 P C 0.300 177.422 177.300 -0.297 0.000 1.151 36 P CA 1.552 64.207 63.100 -0.743 0.000 0.843 36 P CB 0.080 31.492 31.700 -0.479 0.000 0.778 37 D N -4.153 116.135 120.400 -0.186 0.000 2.474 37 D HA 0.113 4.751 4.640 -0.002 0.000 0.213 37 D C 1.204 177.487 176.300 -0.029 0.000 1.120 37 D CA 0.254 54.216 54.000 -0.064 0.000 0.836 37 D CB -0.422 40.370 40.800 -0.013 0.000 1.019 37 D HN 0.015 nan 8.370 nan 0.000 0.507 38 S N -0.778 114.892 115.700 -0.051 0.000 2.564 38 S HA 0.598 5.067 4.470 -0.002 0.000 0.231 38 S C 1.058 175.604 174.600 -0.090 0.000 1.067 38 S CA 0.217 58.425 58.200 0.014 0.000 0.908 38 S CB 1.335 64.627 63.200 0.153 0.000 0.809 38 S HN 0.652 nan 8.310 nan 0.000 0.491 39 G N 0.747 109.422 108.800 -0.207 0.000 2.280 39 G HA2 0.099 4.058 3.960 -0.002 0.000 0.277 39 G HA3 0.099 4.058 3.960 -0.002 0.000 0.277 39 G C -1.585 173.123 174.900 -0.321 0.000 1.288 39 G CA -0.279 44.690 45.100 -0.217 0.000 1.075 39 G HN 0.624 nan 8.290 nan 0.000 0.480 40 V N 0.641 120.388 119.914 -0.277 0.000 2.409 40 V HA 0.804 4.923 4.120 -0.002 0.000 0.291 40 V C -1.129 174.819 176.094 -0.244 0.000 1.020 40 V CA -0.911 61.293 62.300 -0.160 0.000 0.848 40 V CB 0.660 32.485 31.823 0.003 0.000 0.990 40 V HN 0.873 nan 8.190 nan 0.000 0.430 41 Y N 4.389 124.807 120.300 0.197 0.000 2.487 41 Y HA 0.849 5.398 4.550 -0.001 0.000 0.337 41 Y C 0.449 176.487 175.900 0.229 0.000 1.076 41 Y CA -0.587 57.633 58.100 0.200 0.000 1.115 41 Y CB 2.144 40.718 38.460 0.189 0.000 1.235 41 Y HN 0.842 nan 8.280 nan 0.000 0.468 42 A N 1.864 124.924 122.820 0.399 0.000 2.356 42 A HA 0.850 5.168 4.320 -0.002 0.000 0.310 42 A C -1.194 176.625 177.584 0.391 0.000 1.075 42 A CA -0.685 51.530 52.037 0.297 0.000 0.746 42 A CB 0.795 19.890 19.000 0.159 0.000 1.221 42 A HN 0.817 nan 8.150 nan 0.000 0.443 43 V N 0.601 120.715 119.914 0.333 0.000 2.962 43 V HA 0.711 4.830 4.120 -0.002 0.000 0.313 43 V C -0.229 176.050 176.094 0.310 0.000 1.099 43 V CA -1.034 61.488 62.300 0.370 0.000 0.971 43 V CB 1.469 33.460 31.823 0.281 0.000 1.028 43 V HN 1.136 nan 8.190 nan 0.000 0.430 44 Q N 0.374 120.431 119.800 0.429 0.000 2.286 44 Q HA 0.050 4.389 4.340 -0.002 0.000 0.290 44 Q C 0.248 176.374 176.000 0.209 0.000 1.049 44 Q CA 0.637 56.647 55.803 0.345 0.000 0.923 44 Q CB 0.661 29.639 28.738 0.400 0.000 1.183 44 Q HN 0.874 nan 8.270 nan 0.000 0.383 45 D N 3.198 123.713 120.400 0.191 0.000 2.269 45 D HA -0.101 4.538 4.640 -0.002 0.000 0.208 45 D C -0.471 175.996 176.300 0.278 0.000 0.963 45 D CA 0.161 54.272 54.000 0.185 0.000 0.864 45 D CB 0.228 41.105 40.800 0.128 0.000 0.936 45 D HN 0.663 nan 8.370 nan 0.000 0.505 46 W N 2.007 123.417 121.300 0.184 0.000 2.303 46 W HA 0.156 4.815 4.660 -0.002 0.000 0.318 46 W C -0.440 176.032 176.519 -0.079 0.000 1.362 46 W CA -0.418 56.945 57.345 0.029 0.000 1.234 46 W CB 0.445 29.901 29.460 -0.007 0.000 1.248 46 W HN -0.066 nan 8.180 nan 0.000 0.546 47 D N 9.156 129.155 120.400 -0.669 0.000 2.393 47 D HA 0.092 4.731 4.640 -0.002 0.000 0.232 47 D C -1.052 174.877 176.300 -0.618 0.000 1.192 47 D CA -2.362 51.294 54.000 -0.574 0.000 0.882 47 D CB 1.221 41.737 40.800 -0.472 0.000 1.038 47 D HN 0.175 nan 8.370 nan 0.000 0.499 48 P HA -0.145 nan 4.420 nan 0.000 0.222 48 P C 1.200 178.387 177.300 -0.187 0.000 1.142 48 P CA 0.969 64.036 63.100 -0.054 0.000 0.788 48 P CB 0.498 32.277 31.700 0.132 0.000 0.767 49 I N -1.100 119.317 120.570 -0.256 0.000 2.899 49 I HA 0.099 4.268 4.170 -0.002 0.000 0.257 49 I C 2.664 178.771 176.117 -0.016 0.000 1.115 49 I CA 0.982 62.178 61.300 -0.173 0.000 1.451 49 I CB -0.984 36.955 38.000 -0.102 0.000 1.251 49 I HN -0.104 nan 8.210 nan 0.000 0.456 50 G N 0.292 109.045 108.800 -0.078 0.000 2.443 50 G HA2 -0.148 3.811 3.960 -0.002 0.000 0.219 50 G HA3 -0.148 3.811 3.960 -0.002 0.000 0.219 50 G C 0.605 175.336 174.900 -0.282 0.000 1.131 50 G CA 0.238 45.251 45.100 -0.146 0.000 0.775 50 G HN 0.208 nan 8.290 nan 0.000 0.547 51 K N -0.968 119.123 120.400 -0.516 0.000 3.353 51 K HA -0.043 4.276 4.320 -0.002 0.000 0.272 51 K C -0.152 175.734 176.600 -1.190 0.000 1.071 51 K CA 0.863 56.702 56.287 -0.747 0.000 0.789 51 K CB -2.180 30.229 32.500 -0.152 0.000 1.325 51 K HN 1.261 nan 8.250 nan 0.000 0.464 52 A N 0.480 122.265 122.820 -1.725 0.000 2.590 52 A HA 0.538 4.857 4.320 -0.002 0.000 0.294 52 A C -1.419 175.700 177.584 -0.776 0.000 1.046 52 A CA -0.978 50.382 52.037 -1.128 0.000 0.684 52 A CB 0.571 19.290 19.000 -0.469 0.000 1.279 52 A HN 0.142 nan 8.150 nan 0.000 0.415 53 Y N 0.706 120.960 120.300 -0.076 0.000 2.637 53 Y HA 0.472 5.021 4.550 -0.002 0.000 0.350 53 Y C 0.693 176.557 175.900 -0.059 0.000 1.069 53 Y CA 0.491 58.620 58.100 0.049 0.000 1.397 53 Y CB 0.437 38.987 38.460 0.150 0.000 1.163 53 Y HN 0.621 nan 8.280 nan 0.000 0.527 57 R N 2.157 122.707 120.500 0.085 0.000 2.312 57 R HA 0.369 4.708 4.340 -0.002 0.000 0.205 57 R C 1.111 177.479 176.300 0.113 0.000 0.904 57 R CA 0.640 56.786 56.100 0.077 0.000 1.052 57 R CB -0.150 30.169 30.300 0.031 0.000 1.014 57 R HN 0.514 nan 8.270 nan 0.000 0.503 58 G N 1.732 110.633 108.800 0.168 0.000 2.432 58 G HA2 0.235 4.194 3.960 -0.002 0.000 0.257 58 G HA3 0.235 4.194 3.960 -0.002 0.000 0.257 58 G C 0.288 175.246 174.900 0.097 0.000 1.238 58 G CA -0.538 44.628 45.100 0.110 0.000 0.838 58 G HN -0.012 nan 8.290 nan 0.000 0.547 59 I N 1.811 122.396 120.570 0.025 0.000 2.683 59 I HA -0.008 4.161 4.170 -0.002 0.000 0.286 59 I C 1.015 177.086 176.117 -0.077 0.000 1.175 59 I CA 0.204 61.501 61.300 -0.004 0.000 1.429 59 I CB 0.367 38.351 38.000 -0.026 0.000 1.371 59 I HN 0.255 nan 8.210 nan 0.000 0.569 60 V N 3.830 123.704 119.914 -0.067 0.000 2.713 60 V HA 1.091 5.209 4.120 -0.002 0.000 0.307 60 V C 0.200 176.227 176.094 -0.111 0.000 1.052 60 V CA -0.306 61.912 62.300 -0.137 0.000 0.967 60 V CB 1.435 33.184 31.823 -0.125 0.000 1.019 60 V HN 0.977 nan 8.190 nan 0.000 0.459 61 G N 1.262 110.001 108.800 -0.102 0.000 2.441 61 G HA2 0.468 4.427 3.960 -0.002 0.000 0.294 61 G HA3 0.468 4.427 3.960 -0.002 0.000 0.294 61 G C -2.027 172.860 174.900 -0.022 0.000 1.393 61 G CA -0.698 44.359 45.100 -0.071 0.000 0.796 61 G HN 0.704 nan 8.290 nan 0.000 0.494 62 D N -0.702 119.694 120.400 -0.006 0.000 2.294 62 D HA 0.674 5.313 4.640 -0.002 0.000 0.250 62 D C 0.630 176.951 176.300 0.035 0.000 1.058 62 D CA -0.400 53.609 54.000 0.015 0.000 0.950 62 D CB 1.889 42.694 40.800 0.008 0.000 1.158 62 D HN 0.121 nan 8.370 nan 0.000 0.453 63 I N 0.263 120.851 120.570 0.031 0.000 3.481 63 I HA 0.022 4.191 4.170 -0.002 0.000 0.267 63 I C 0.619 176.740 176.117 0.007 0.000 1.044 63 I CA 0.137 61.452 61.300 0.026 0.000 1.902 63 I CB -0.813 37.209 38.000 0.037 0.000 1.680 63 I HN 0.230 nan 8.210 nan 0.000 0.426 64 N N 1.183 119.886 118.700 0.005 0.000 2.671 64 N HA 0.341 5.080 4.740 -0.002 0.000 0.303 64 N C 0.880 176.394 175.510 0.006 0.000 1.351 64 N CA 0.750 53.800 53.050 0.001 0.000 0.991 64 N CB 0.020 38.505 38.487 -0.004 0.000 1.307 64 N HN 0.560 nan 8.380 nan 0.000 0.512 65 G N -0.127 108.679 108.800 0.010 0.000 2.212 65 G HA2 -0.353 3.606 3.960 -0.002 0.000 0.266 65 G HA3 -0.353 3.606 3.960 -0.002 0.000 0.266 65 G C 0.216 175.128 174.900 0.021 0.000 0.978 65 G CA 0.720 45.829 45.100 0.016 0.000 0.632 65 G HN 0.597 nan 8.290 nan 0.000 0.537 69 V N 2.121 121.931 119.914 -0.174 0.000 2.495 69 V HA 0.869 4.988 4.120 -0.002 0.000 0.298 69 V C 0.169 176.170 176.094 -0.155 0.000 1.031 69 V CA 0.146 62.297 62.300 -0.248 0.000 0.871 69 V CB 1.619 33.213 31.823 -0.382 0.000 0.988 69 V HN 1.402 nan 8.190 nan 0.000 0.432 70 A N 4.637 127.308 122.820 -0.248 0.000 2.301 70 A HA 0.665 4.984 4.320 -0.002 0.000 0.298 70 A C 0.316 177.905 177.584 0.009 0.000 1.185 70 A CA -0.053 51.870 52.037 -0.190 0.000 0.830 70 A CB 0.997 19.817 19.000 -0.301 0.000 1.112 70 A HN 1.187 nan 8.150 nan 0.000 0.508 71 S N 3.151 118.922 115.700 0.118 0.000 2.533 71 S HA 0.275 4.743 4.470 -0.002 0.000 0.282 71 S C -1.054 173.551 174.600 0.008 0.000 1.304 71 S CA -1.039 57.200 58.200 0.065 0.000 1.063 71 S CB 0.501 63.767 63.200 0.110 0.000 0.881 71 S HN 0.575 nan 8.310 nan 0.000 0.493 72 P HA -0.032 nan 4.420 nan 0.000 0.234 72 P C 1.040 178.282 177.300 -0.097 0.000 1.167 72 P CA 0.629 63.705 63.100 -0.040 0.000 0.763 72 P CB 0.174 31.855 31.700 -0.031 0.000 0.835 73 L N -1.425 119.692 121.223 -0.177 0.000 2.042 73 L HA 0.007 4.346 4.340 -0.002 0.000 0.204 73 L C 1.639 178.286 176.870 -0.371 0.000 1.130 73 L CA 1.082 55.688 54.840 -0.390 0.000 0.779 73 L CB -0.953 40.742 42.059 -0.606 0.000 0.918 73 L HN -0.164 nan 8.230 nan 0.000 0.450 74 Y N 0.278 120.580 120.300 0.003 0.000 2.683 74 Y HA 0.181 4.730 4.550 -0.002 0.000 0.297 74 Y C 0.415 176.339 175.900 0.040 0.000 1.147 74 Y CA -1.099 57.009 58.100 0.013 0.000 1.274 74 Y CB -0.405 38.055 38.460 0.000 0.000 1.143 74 Y HN 0.087 nan 8.280 nan 0.000 0.527 75 K N -1.044 119.447 120.400 0.151 0.000 3.086 75 K HA -0.284 4.035 4.320 -0.002 0.000 0.288 75 K C -0.303 176.437 176.600 0.233 0.000 1.127 75 K CA 0.713 57.097 56.287 0.161 0.000 0.854 75 K CB -1.650 30.933 32.500 0.139 0.000 1.213 75 K HN 0.567 nan 8.250 nan 0.000 0.456 76 Q N 0.259 120.187 119.800 0.213 0.000 2.394 76 Q HA 0.235 4.574 4.340 -0.002 0.000 0.248 76 Q C 0.271 176.397 176.000 0.210 0.000 0.992 76 Q CA 0.245 56.136 55.803 0.148 0.000 0.888 76 Q CB 0.583 29.324 28.738 0.005 0.000 1.257 76 Q HN 0.233 nan 8.270 nan 0.000 0.462 77 H N 0.949 119.903 119.070 -0.193 0.000 2.458 77 H HA 0.380 4.935 4.556 -0.002 0.000 0.330 77 H C -0.948 174.164 175.328 -0.360 0.000 1.111 77 H CA -0.551 55.412 56.048 -0.142 0.000 1.245 77 H CB 0.765 30.475 29.762 -0.087 0.000 1.456 77 H HN 0.432 nan 8.280 nan 0.000 0.488 78 F N 0.638 120.617 119.950 0.048 0.000 2.493 78 F HA 0.097 4.623 4.527 -0.001 0.000 0.329 78 F C 0.583 176.376 175.800 -0.012 0.000 1.126 78 F CA -0.756 57.261 58.000 0.029 0.000 0.937 78 F CB 1.986 41.002 39.000 0.027 0.000 1.146 78 F HN 0.352 nan 8.300 nan 0.000 0.442 79 S N 5.178 120.960 115.700 0.137 0.000 2.437 79 S HA 0.153 4.622 4.470 -0.002 0.000 0.304 79 S C 0.997 175.609 174.600 0.020 0.000 1.167 79 S CA -0.877 57.349 58.200 0.043 0.000 1.106 79 S CB -0.231 62.975 63.200 0.012 0.000 1.099 79 S HN 0.608 nan 8.310 nan 0.000 0.524 80 L N 3.491 124.693 121.223 -0.035 0.000 2.798 80 L HA 0.240 4.579 4.340 -0.002 0.000 0.254 80 L C 0.975 177.688 176.870 -0.262 0.000 1.176 80 L CA 0.755 55.565 54.840 -0.051 0.000 0.991 80 L CB -1.297 40.758 42.059 -0.006 0.000 1.225 80 L HN 0.667 nan 8.230 nan 0.000 0.420 81 K N 0.710 120.956 120.400 -0.258 0.000 2.443 81 K HA 0.027 4.346 4.320 -0.002 0.000 0.200 81 K C 1.746 178.274 176.600 -0.120 0.000 1.278 81 K CA 0.884 56.960 56.287 -0.351 0.000 0.925 81 K CB 0.431 32.724 32.500 -0.345 0.000 1.225 81 K HN 0.416 nan 8.250 nan 0.000 0.514 82 S N -1.611 114.057 115.700 -0.053 0.000 2.549 82 S HA 0.265 4.734 4.470 -0.002 0.000 0.225 82 S C 1.348 175.972 174.600 0.040 0.000 1.039 82 S CA 0.536 58.733 58.200 -0.004 0.000 0.942 82 S CB 1.007 64.206 63.200 -0.003 0.000 0.881 82 S HN 0.500 nan 8.310 nan 0.000 0.503 83 G N 1.124 109.968 108.800 0.073 0.000 2.304 83 G HA2 -0.346 3.613 3.960 -0.002 0.000 0.252 83 G HA3 -0.346 3.613 3.960 -0.002 0.000 0.252 83 G C 0.099 175.134 174.900 0.225 0.000 1.014 83 G CA 0.441 45.633 45.100 0.153 0.000 0.619 83 G HN 0.800 nan 8.290 nan 0.000 0.525 84 Q N 0.652 120.531 119.800 0.131 0.000 2.369 84 Q HA 0.328 4.667 4.340 -0.002 0.000 0.295 84 Q C 0.623 176.669 176.000 0.077 0.000 1.075 84 Q CA 0.354 56.218 55.803 0.103 0.000 0.941 84 Q CB 0.427 29.188 28.738 0.039 0.000 1.260 84 Q HN 0.763 nan 8.270 nan 0.000 0.417 85 C N 6.114 125.408 119.300 -0.011 0.000 2.256 85 C HA 0.383 4.841 4.460 -0.002 0.000 0.333 85 C C -0.380 174.488 174.990 -0.204 0.000 1.183 85 C CA -0.837 57.999 59.018 -0.302 0.000 1.692 85 C CB -1.546 25.965 27.740 -0.382 0.000 2.274 85 C HN 0.744 nan 8.230 nan 0.000 0.509 86 L N 6.851 127.967 121.223 -0.179 0.000 2.415 86 L HA 0.299 4.638 4.340 -0.002 0.000 0.269 86 L C 1.118 177.904 176.870 -0.141 0.000 1.244 86 L CA 1.081 55.856 54.840 -0.108 0.000 1.113 86 L CB -0.880 41.150 42.059 -0.049 0.000 1.352 86 L HN 0.848 nan 8.230 nan 0.000 0.433 87 E N -0.202 119.918 120.200 -0.133 0.000 1.672 87 E HA -0.061 4.288 4.350 -0.002 0.000 0.245 87 E C -0.604 175.946 176.600 -0.083 0.000 1.061 87 E CA 0.071 56.399 56.400 -0.120 0.000 1.591 87 E CB -0.019 29.595 29.700 -0.143 0.000 4.040 87 E HN 0.406 nan 8.360 nan 0.000 0.889 88 D N 1.235 121.586 120.400 -0.081 0.000 2.192 88 D HA 0.160 4.799 4.640 -0.002 0.000 0.246 88 D C 0.558 176.838 176.300 -0.032 0.000 1.042 88 D CA 0.000 53.986 54.000 -0.024 0.000 0.847 88 D CB 1.770 42.614 40.800 0.074 0.000 1.186 88 D HN 0.186 nan 8.370 nan 0.000 0.461 89 E N 2.327 122.505 120.200 -0.038 0.000 2.158 89 E HA -0.071 4.278 4.350 -0.002 0.000 0.191 89 E C 1.260 177.826 176.600 -0.058 0.000 0.982 89 E CA 0.481 56.855 56.400 -0.042 0.000 0.823 89 E CB 0.143 29.819 29.700 -0.041 0.000 0.766 89 E HN 0.484 nan 8.360 nan 0.000 0.468 90 A N 0.468 123.219 122.820 -0.115 0.000 2.238 90 A HA 0.012 4.331 4.320 -0.002 0.000 0.208 90 A C 0.121 177.504 177.584 -0.335 0.000 1.177 90 A CA 0.151 52.053 52.037 -0.225 0.000 0.804 90 A CB -0.080 18.739 19.000 -0.302 0.000 0.823 90 A HN 0.207 nan 8.150 nan 0.000 0.482 91 H N -1.367 117.740 119.070 0.061 0.000 2.495 91 H HA 0.498 5.053 4.556 -0.002 0.000 0.348 91 H C -1.052 174.394 175.328 0.196 0.000 1.113 91 H CA -0.681 55.455 56.048 0.147 0.000 1.195 91 H CB 1.397 31.281 29.762 0.204 0.000 1.521 91 H HN 0.221 nan 8.280 nan 0.000 0.509 92 C N 5.271 124.801 119.300 0.383 0.000 2.782 92 C HA 0.484 4.943 4.460 -0.002 0.000 0.328 92 C C -0.966 174.189 174.990 0.276 0.000 1.145 92 C CA -0.698 58.507 59.018 0.311 0.000 1.358 92 C CB 0.175 28.012 27.740 0.163 0.000 1.841 92 C HN 0.729 nan 8.230 nan 0.000 0.477 93 L N 4.711 126.081 121.223 0.245 0.000 2.312 93 L HA 0.442 4.781 4.340 -0.002 0.000 0.281 93 L C 0.413 177.351 176.870 0.113 0.000 1.070 93 L CA -0.284 54.631 54.840 0.126 0.000 0.805 93 L CB 0.822 42.905 42.059 0.040 0.000 1.174 93 L HN 0.699 nan 8.230 nan 0.000 0.434 94 K N 1.931 122.386 120.400 0.092 0.000 2.414 94 K HA 0.196 4.515 4.320 -0.002 0.000 0.272 94 K C -0.325 176.247 176.600 -0.047 0.000 0.993 94 K CA -0.050 56.190 56.287 -0.078 0.000 0.964 94 K CB 0.660 33.053 32.500 -0.178 0.000 0.925 94 K HN 0.774 nan 8.250 nan 0.000 0.487 95 T N 0.417 114.828 114.554 -0.238 0.000 2.912 95 T HA 0.434 4.783 4.350 -0.002 0.000 0.299 95 T C -0.964 173.665 174.700 -0.118 0.000 1.052 95 T CA -0.974 61.154 62.100 0.047 0.000 0.996 95 T CB 0.618 69.553 68.868 0.113 0.000 1.070 95 T HN 0.554 nan 8.240 nan 0.000 0.465 96 W N 1.906 123.241 121.300 0.059 0.000 2.529 96 W HA 0.484 5.143 4.660 -0.002 0.000 0.321 96 W C 0.542 177.124 176.519 0.105 0.000 1.047 96 W CA -1.067 56.308 57.345 0.050 0.000 1.216 96 W CB 2.090 31.538 29.460 -0.019 0.000 1.357 96 W HN 0.660 nan 8.180 nan 0.000 0.489 97 R N 1.916 122.597 120.500 0.302 0.000 2.389 97 R HA 0.371 4.710 4.340 -0.002 0.000 0.295 97 R C -0.988 175.474 176.300 0.269 0.000 1.075 97 R CA 0.088 56.338 56.100 0.251 0.000 1.005 97 R CB 0.694 31.100 30.300 0.176 0.000 0.987 97 R HN 0.283 nan 8.270 nan 0.000 0.452 98 V N 4.288 124.339 119.914 0.229 0.000 2.483 98 V HA 0.320 4.439 4.120 -0.002 0.000 0.297 98 V C -0.116 176.042 176.094 0.106 0.000 1.027 98 V CA -0.782 61.623 62.300 0.175 0.000 0.855 98 V CB 1.858 33.776 31.823 0.158 0.000 0.995 98 V HN 1.000 nan 8.190 nan 0.000 0.424 99 T N 1.709 116.308 114.554 0.076 0.000 2.940 99 T HA 0.860 5.209 4.350 -0.002 0.000 0.288 99 T C -0.635 174.072 174.700 0.011 0.000 1.033 99 T CA -0.824 61.301 62.100 0.041 0.000 1.033 99 T CB 2.084 70.976 68.868 0.040 0.000 1.079 99 T HN 0.319 nan 8.240 nan 0.000 0.496 100 V N 1.564 121.478 119.914 -0.001 0.000 2.680 100 V HA 0.496 4.615 4.120 -0.002 0.000 0.309 100 V C -0.542 175.541 176.094 -0.018 0.000 1.052 100 V CA -0.636 61.650 62.300 -0.022 0.000 0.908 100 V CB 1.889 33.693 31.823 -0.032 0.000 1.001 100 V HN 0.998 nan 8.190 nan 0.000 0.431 101 D N 0.800 121.184 120.400 -0.028 0.000 3.435 101 D HA 0.155 4.793 4.640 -0.002 0.000 0.209 101 D C 1.099 177.383 176.300 -0.028 0.000 1.157 101 D CA -0.217 53.769 54.000 -0.023 0.000 1.322 101 D CB -0.033 40.752 40.800 -0.025 0.000 0.924 101 D HN 0.531 nan 8.370 nan 0.000 0.180 102 D N 0.248 120.629 120.400 -0.031 0.000 2.120 102 D HA -0.110 4.529 4.640 -0.002 0.000 0.216 102 D C 0.784 177.057 176.300 -0.044 0.000 0.999 102 D CA 1.233 55.214 54.000 -0.032 0.000 0.903 102 D CB 0.021 40.803 40.800 -0.032 0.000 1.104 102 D HN 0.383 nan 8.370 nan 0.000 0.466 103 N N 0.047 118.714 118.700 -0.055 0.000 2.307 103 N HA -0.021 4.717 4.740 -0.002 0.000 0.248 103 N C -0.759 174.700 175.510 -0.085 0.000 1.322 103 N CA -0.227 52.776 53.050 -0.079 0.000 0.861 103 N CB 0.393 38.835 38.487 -0.074 0.000 1.303 103 N HN 0.006 nan 8.380 nan 0.000 0.498 104 Q N 1.258 121.016 119.800 -0.069 0.000 2.331 104 Q HA 0.414 4.753 4.340 -0.002 0.000 0.257 104 Q C -1.253 174.708 176.000 -0.066 0.000 0.957 104 Q CA -0.452 55.312 55.803 -0.065 0.000 0.923 104 Q CB 1.386 30.092 28.738 -0.053 0.000 1.212 104 Q HN 0.098 nan 8.270 nan 0.000 0.443 105 V N 4.855 124.726 119.914 -0.072 0.000 2.427 105 V HA 0.655 4.774 4.120 -0.002 0.000 0.286 105 V C -0.160 175.914 176.094 -0.034 0.000 1.034 105 V CA -0.515 61.751 62.300 -0.058 0.000 0.893 105 V CB 0.671 32.447 31.823 -0.079 0.000 0.982 105 V HN 1.045 nan 8.190 nan 0.000 0.452 106 C N 3.792 123.085 119.300 -0.011 0.000 3.288 106 C HA 0.837 5.296 4.460 -0.002 0.000 0.318 106 C C -0.845 174.176 174.990 0.051 0.000 1.356 106 C CA -1.234 57.772 59.018 -0.020 0.000 1.359 106 C CB 1.086 28.769 27.740 -0.096 0.000 1.688 106 C HN 0.920 nan 8.230 nan 0.000 0.467 107 Y N 0.174 120.489 120.300 0.025 0.000 2.567 107 Y HA 0.876 5.425 4.550 -0.002 0.000 0.333 107 Y C -0.743 175.204 175.900 0.078 0.000 1.106 107 Y CA -1.707 56.437 58.100 0.074 0.000 1.157 107 Y CB 0.464 38.986 38.460 0.103 0.000 1.277 107 Y HN 0.746 nan 8.280 nan 0.000 0.490 108 L N 2.656 124.059 121.223 0.300 0.000 2.334 108 L HA 0.869 5.208 4.340 -0.002 0.000 0.277 108 L C 0.071 177.113 176.870 0.287 0.000 1.075 108 L CA -0.647 54.301 54.840 0.180 0.000 0.804 108 L CB 1.161 43.310 42.059 0.151 0.000 1.174 108 L HN 0.995 nan 8.230 nan 0.000 0.438 109 A N 0.000 122.909 122.820 0.148 0.000 2.254 109 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 109 A CA 0.000 52.139 52.037 0.170 0.000 0.836 109 A CB 0.000 19.146 19.000 0.244 0.000 0.831 109 A HN 0.000 nan 8.150 nan 0.000 0.486