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 2i89_1_B DATA FIRST_RESID -3 DATA SEQUENCE QGSXDPAVTY YRLEEVAKHN TSESTWMVLH GRVYDLTRFL SEHPGGEEVL DATA SEQUENCE REQAGADATE SFEDVGHSPD AREMSKQYYI GDVHPNDLKP K 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 -3 Q HA 0.000 nan 4.340 nan 0.000 0.214 -3 Q C 0.000 175.974 176.000 -0.043 0.000 1.003 -3 Q CA 0.000 55.785 55.803 -0.029 0.000 1.022 -3 Q CB 0.000 28.717 28.738 -0.034 0.000 1.108 -2 G N 1.412 110.165 108.800 -0.077 0.000 3.153 -2 G HA2 -0.038 3.918 3.960 -0.007 0.000 0.686 -2 G HA3 -0.038 3.918 3.960 -0.007 0.000 0.686 -2 G C -0.245 174.581 174.900 -0.123 0.000 0.995 -2 G CA 0.044 45.085 45.100 -0.098 0.000 0.783 -2 G HN 0.523 nan 8.290 nan 0.000 0.551 2 P HA -0.068 nan 4.420 nan 0.000 0.225 2 P C 1.063 178.375 177.300 0.019 0.000 1.148 2 P CA 0.629 63.755 63.100 0.043 0.000 0.779 2 P CB 0.273 31.979 31.700 0.011 0.000 0.780 3 A N -0.132 122.692 122.820 0.007 0.000 2.066 3 A HA 0.064 4.380 4.320 -0.007 0.000 0.218 3 A C 1.257 178.797 177.584 -0.074 0.000 1.157 3 A CA 0.625 52.644 52.037 -0.030 0.000 0.670 3 A CB -0.689 18.296 19.000 -0.026 0.000 0.804 3 A HN 0.108 nan 8.150 nan 0.000 0.453 4 V N 1.274 121.144 119.914 -0.073 0.000 2.439 4 V HA 0.258 4.374 4.120 -0.007 0.000 0.282 4 V C 0.199 176.112 176.094 -0.302 0.000 1.039 4 V CA -0.482 61.670 62.300 -0.247 0.000 0.913 4 V CB 1.255 32.834 31.823 -0.407 0.000 0.983 4 V HN 0.281 nan 8.190 nan 0.000 0.460 5 T N 5.306 119.627 114.554 -0.389 0.000 2.814 5 T HA 0.434 4.780 4.350 -0.007 0.000 0.297 5 T C -0.566 173.739 174.700 -0.658 0.000 0.956 5 T CA 0.267 62.113 62.100 -0.424 0.000 1.123 5 T CB 0.016 68.620 68.868 -0.441 0.000 0.902 5 T HN 0.419 nan 8.240 nan 0.000 0.528 6 Y N 1.463 121.515 120.300 -0.413 0.000 2.453 6 Y HA 0.580 5.125 4.550 -0.007 0.000 0.326 6 Y C -0.460 175.191 175.900 -0.416 0.000 1.186 6 Y CA -1.047 56.887 58.100 -0.276 0.000 1.200 6 Y CB 1.237 39.636 38.460 -0.102 0.000 1.247 6 Y HN 0.537 nan 8.280 nan 0.000 0.482 7 Y N 0.193 120.632 120.300 0.232 0.000 2.401 7 Y HA 0.465 5.012 4.550 -0.006 0.000 0.330 7 Y C -0.276 175.757 175.900 0.223 0.000 1.071 7 Y CA -1.545 56.683 58.100 0.213 0.000 1.049 7 Y CB 1.581 40.150 38.460 0.182 0.000 1.239 7 Y HN 0.411 nan 8.280 nan 0.000 0.437 8 R N 2.451 123.157 120.500 0.342 0.000 2.615 8 R HA 0.295 4.631 4.340 -0.007 0.000 0.270 8 R C 0.912 177.336 176.300 0.207 0.000 1.081 8 R CA -0.440 55.781 56.100 0.202 0.000 1.154 8 R CB 0.659 31.003 30.300 0.072 0.000 1.063 8 R HN 0.783 nan 8.270 nan 0.000 0.519 9 L N 1.342 122.654 121.223 0.149 0.000 2.265 9 L HA -0.204 4.132 4.340 -0.007 0.000 0.215 9 L C 2.381 179.313 176.870 0.104 0.000 1.117 9 L CA 1.283 56.200 54.840 0.129 0.000 0.782 9 L CB -0.377 41.739 42.059 0.095 0.000 0.914 9 L HN 0.761 nan 8.230 nan 0.000 0.441 10 E N 0.221 120.472 120.200 0.084 0.000 2.077 10 E HA -0.258 4.088 4.350 -0.007 0.000 0.193 10 E C 2.098 178.742 176.600 0.073 0.000 0.989 10 E CA 1.016 57.452 56.400 0.059 0.000 0.800 10 E CB 0.147 29.870 29.700 0.038 0.000 0.746 10 E HN 0.292 nan 8.360 nan 0.000 0.452 11 E N 0.196 120.473 120.200 0.130 0.000 2.158 11 E HA -0.086 4.260 4.350 -0.007 0.000 0.191 11 E C 2.111 178.801 176.600 0.150 0.000 0.982 11 E CA 0.585 57.074 56.400 0.148 0.000 0.823 11 E CB 0.160 30.024 29.700 0.274 0.000 0.766 11 E HN 0.190 nan 8.360 nan 0.000 0.468 12 V N 1.158 121.193 119.914 0.201 0.000 2.427 12 V HA -0.175 3.940 4.120 -0.007 0.000 0.248 12 V C 2.456 178.632 176.094 0.137 0.000 1.051 12 V CA 1.535 63.983 62.300 0.246 0.000 1.048 12 V CB -0.844 31.136 31.823 0.261 0.000 0.666 12 V HN 0.255 nan 8.190 nan 0.000 0.456 13 A N -0.061 122.806 122.820 0.079 0.000 2.125 13 A HA -0.210 4.106 4.320 -0.007 0.000 0.219 13 A C 2.207 179.762 177.584 -0.049 0.000 1.156 13 A CA 1.620 53.671 52.037 0.023 0.000 0.671 13 A CB -0.406 18.605 19.000 0.019 0.000 0.794 13 A HN 0.608 nan 8.150 nan 0.000 0.459 14 K N -0.616 119.715 120.400 -0.114 0.000 2.228 14 K HA -0.010 4.305 4.320 -0.007 0.000 0.202 14 K C 0.029 176.364 176.600 -0.441 0.000 1.051 14 K CA 0.552 56.672 56.287 -0.278 0.000 0.960 14 K CB -0.025 32.250 32.500 -0.375 0.000 0.743 14 K HN 0.590 nan 8.250 nan 0.000 0.458 15 H N 2.061 120.915 119.070 -0.360 0.000 2.923 15 H HA 0.078 4.632 4.556 -0.004 0.000 0.251 15 H C -0.201 175.013 175.328 -0.190 0.000 1.741 15 H CA 0.042 55.827 56.048 -0.439 0.000 1.387 15 H CB -0.264 28.896 29.762 -1.004 0.000 1.740 15 H HN 0.308 nan 8.280 nan 0.000 0.544 16 N N 0.315 118.957 118.700 -0.096 0.000 2.536 16 N HA -0.014 4.722 4.740 -0.007 0.000 0.286 16 N C -0.235 175.254 175.510 -0.034 0.000 1.577 16 N CA -0.491 52.541 53.050 -0.031 0.000 0.883 16 N CB 0.375 38.845 38.487 -0.028 0.000 1.390 16 N HN 0.296 nan 8.380 nan 0.000 0.491 17 T N -3.751 110.779 114.554 -0.042 0.000 2.930 17 T HA 0.422 4.768 4.350 -0.007 0.000 0.290 17 T C 1.172 175.872 174.700 -0.002 0.000 1.052 17 T CA -0.102 61.980 62.100 -0.031 0.000 1.017 17 T CB 1.401 70.235 68.868 -0.057 0.000 1.137 17 T HN 0.040 nan 8.240 nan 0.000 0.511 18 S N 0.553 116.254 115.700 0.003 0.000 2.420 18 S HA -0.200 4.266 4.470 -0.007 0.000 0.237 18 S C 1.416 176.033 174.600 0.028 0.000 1.023 18 S CA 1.464 59.674 58.200 0.017 0.000 0.991 18 S CB -0.766 62.440 63.200 0.011 0.000 0.792 18 S HN 0.826 nan 8.310 nan 0.000 0.488 19 E N 1.044 121.254 120.200 0.016 0.000 2.216 19 E HA 0.178 4.524 4.350 -0.007 0.000 0.192 19 E C 0.611 177.243 176.600 0.053 0.000 0.988 19 E CA 0.825 57.241 56.400 0.026 0.000 0.834 19 E CB 0.113 29.815 29.700 0.003 0.000 0.772 19 E HN 0.413 nan 8.360 nan 0.000 0.479 20 S N 0.111 115.836 115.700 0.043 0.000 2.511 20 S HA 0.239 4.705 4.470 -0.007 0.000 0.233 20 S C -1.253 173.399 174.600 0.087 0.000 1.104 20 S CA -0.631 57.624 58.200 0.091 0.000 1.129 20 S CB 0.710 63.941 63.200 0.052 0.000 1.159 20 S HN -0.057 nan 8.310 nan 0.000 0.451 21 T N 5.365 120.026 114.554 0.178 0.000 2.788 21 T HA 0.477 4.823 4.350 -0.007 0.000 0.296 21 T C -0.954 173.983 174.700 0.395 0.000 1.009 21 T CA -0.287 61.929 62.100 0.194 0.000 0.949 21 T CB 0.138 69.079 68.868 0.121 0.000 0.946 21 T HN 0.516 nan 8.240 nan 0.000 0.453 22 W N 2.933 124.251 121.300 0.030 0.000 2.509 22 W HA 0.791 5.449 4.660 -0.002 0.000 0.351 22 W C 0.057 176.572 176.519 -0.007 0.000 1.107 22 W CA -1.700 55.626 57.345 -0.032 0.000 1.264 22 W CB 0.825 30.195 29.460 -0.150 0.000 1.312 22 W HN 0.384 nan 8.180 nan 0.000 0.608 23 M N 0.919 120.647 119.600 0.214 0.000 2.465 23 M HA 0.443 4.918 4.480 -0.007 0.000 0.284 23 M C -1.776 174.594 176.300 0.116 0.000 1.212 23 M CA -0.654 54.718 55.300 0.120 0.000 0.910 23 M CB 2.194 34.816 32.600 0.037 0.000 1.725 23 M HN 0.010 nan 8.290 nan 0.000 0.477 24 V N 4.813 124.772 119.914 0.075 0.000 2.394 24 V HA 0.556 4.672 4.120 -0.007 0.000 0.282 24 V C -0.853 175.223 176.094 -0.029 0.000 1.031 24 V CA -0.482 61.861 62.300 0.072 0.000 0.881 24 V CB 1.637 33.502 31.823 0.069 0.000 0.982 24 V HN 0.674 nan 8.190 nan 0.000 0.451 25 L N 5.271 126.482 121.223 -0.020 0.000 2.376 25 L HA 0.618 4.954 4.340 -0.007 0.000 0.275 25 L C 0.157 176.986 176.870 -0.069 0.000 0.987 25 L CA -0.842 53.848 54.840 -0.251 0.000 0.828 25 L CB 1.390 43.093 42.059 -0.594 0.000 1.249 25 L HN 0.687 nan 8.230 nan 0.000 0.409 26 H N 2.486 121.524 119.070 -0.053 0.000 2.713 26 H HA -0.191 4.362 4.556 -0.006 0.000 0.311 26 H C 1.300 176.626 175.328 -0.003 0.000 1.175 26 H CA 0.994 57.027 56.048 -0.025 0.000 1.143 26 H CB -0.970 28.760 29.762 -0.052 0.000 1.434 26 H HN 1.101 nan 8.280 nan 0.000 0.418 27 G N -0.257 108.599 108.800 0.092 0.000 2.155 27 G HA2 -0.339 3.617 3.960 -0.007 0.000 0.257 27 G HA3 -0.339 3.617 3.960 -0.007 0.000 0.257 27 G C 0.378 175.317 174.900 0.065 0.000 0.983 27 G CA 0.666 45.816 45.100 0.083 0.000 0.676 27 G HN 0.614 nan 8.290 nan 0.000 0.528 28 R N -1.189 119.351 120.500 0.067 0.000 2.854 28 R HA 0.652 4.988 4.340 -0.007 0.000 0.271 28 R C -0.600 175.700 176.300 -0.002 0.000 0.996 28 R CA -0.859 55.239 56.100 -0.003 0.000 0.961 28 R CB 2.301 32.498 30.300 -0.172 0.000 1.182 28 R HN 0.071 nan 8.270 nan 0.000 0.479 29 V N 2.864 122.690 119.914 -0.148 0.000 2.370 29 V HA 0.351 4.467 4.120 -0.007 0.000 0.283 29 V C -1.121 174.700 176.094 -0.455 0.000 1.023 29 V CA -0.638 61.544 62.300 -0.195 0.000 0.857 29 V CB 0.839 32.509 31.823 -0.254 0.000 0.985 29 V HN 0.544 nan 8.190 nan 0.000 0.443 30 Y N 1.845 122.034 120.300 -0.186 0.000 2.377 30 Y HA 0.475 5.021 4.550 -0.008 0.000 0.339 30 Y C 0.231 175.967 175.900 -0.273 0.000 1.011 30 Y CA -1.388 56.600 58.100 -0.186 0.000 1.093 30 Y CB 1.291 39.681 38.460 -0.118 0.000 1.201 30 Y HN 0.558 nan 8.280 nan 0.000 0.455 31 D N 3.710 124.025 120.400 -0.142 0.000 2.428 31 D HA 0.218 4.854 4.640 -0.007 0.000 0.221 31 D C -0.238 176.132 176.300 0.115 0.000 1.123 31 D CA 0.047 53.996 54.000 -0.084 0.000 0.869 31 D CB 0.555 41.267 40.800 -0.147 0.000 1.032 31 D HN 0.681 nan 8.370 nan 0.000 0.506 32 L N 3.057 124.335 121.223 0.092 0.000 2.818 32 L HA 0.082 4.418 4.340 -0.007 0.000 0.243 32 L C 2.005 178.922 176.870 0.078 0.000 1.185 32 L CA -0.196 54.623 54.840 -0.034 0.000 0.988 32 L CB 0.137 42.162 42.059 -0.055 0.000 1.292 32 L HN 0.271 nan 8.230 nan 0.000 0.519 33 T N 1.130 115.776 114.554 0.153 0.000 2.620 33 T HA -0.285 4.061 4.350 -0.007 0.000 0.267 33 T C 1.967 176.744 174.700 0.128 0.000 1.044 33 T CA 2.400 64.590 62.100 0.149 0.000 1.161 33 T CB -0.176 68.802 68.868 0.183 0.000 0.862 33 T HN 0.551 nan 8.240 nan 0.000 0.438 34 R N -0.207 120.396 120.500 0.172 0.000 2.161 34 R HA 0.129 4.464 4.340 -0.007 0.000 0.213 34 R C 2.130 178.546 176.300 0.192 0.000 1.055 34 R CA 0.761 56.972 56.100 0.184 0.000 0.996 34 R CB -0.741 29.702 30.300 0.239 0.000 0.901 34 R HN 0.352 nan 8.270 nan 0.000 0.456 35 F N 2.368 122.284 119.950 -0.057 0.000 2.365 35 F HA 0.064 4.586 4.527 -0.007 0.000 0.300 35 F C 1.795 177.558 175.800 -0.061 0.000 1.090 35 F CA 0.532 58.433 58.000 -0.164 0.000 1.408 35 F CB -0.044 38.566 39.000 -0.649 0.000 1.060 35 F HN -0.082 nan 8.300 nan 0.000 0.534 36 L N -0.212 120.969 121.223 -0.070 0.000 2.021 36 L HA -0.334 4.002 4.340 -0.007 0.000 0.215 36 L C 2.610 179.384 176.870 -0.160 0.000 1.074 36 L CA 2.100 56.876 54.840 -0.107 0.000 0.760 36 L CB -1.107 40.941 42.059 -0.019 0.000 0.889 36 L HN 0.331 nan 8.230 nan 0.000 0.433 37 S N -1.747 113.881 115.700 -0.121 0.000 2.496 37 S HA -0.066 4.400 4.470 -0.007 0.000 0.224 37 S C 1.471 175.978 174.600 -0.155 0.000 0.996 37 S CA 0.336 58.476 58.200 -0.099 0.000 0.927 37 S CB -0.024 63.151 63.200 -0.041 0.000 0.774 37 S HN 0.474 nan 8.310 nan 0.000 0.524 38 E N 0.446 120.484 120.200 -0.270 0.000 2.447 38 E HA 0.081 4.427 4.350 -0.007 0.000 0.195 38 E C 0.383 176.684 176.600 -0.498 0.000 1.028 38 E CA -0.166 56.063 56.400 -0.286 0.000 0.876 38 E CB -0.012 29.622 29.700 -0.110 0.000 0.885 38 E HN 0.688 nan 8.360 nan 0.000 0.500 39 H N 1.843 120.326 119.070 -0.978 0.000 3.046 39 H HA 0.006 4.557 4.556 -0.007 0.000 0.303 39 H C -1.789 173.395 175.328 -0.241 0.000 1.002 39 H CA -1.511 54.058 56.048 -0.799 0.000 1.460 39 H CB 1.106 30.497 29.762 -0.619 0.000 1.493 39 H HN -0.073 nan 8.280 nan 0.000 0.559 40 P HA -0.035 nan 4.420 nan 0.000 0.225 40 P C 1.131 178.169 177.300 -0.436 0.000 1.148 40 P CA 1.116 64.047 63.100 -0.281 0.000 0.779 40 P CB 0.218 31.844 31.700 -0.122 0.000 0.780 41 G N -1.366 106.862 108.800 -0.953 0.000 3.141 41 G HA2 0.427 4.383 3.960 -0.007 0.000 0.218 41 G HA3 0.427 4.383 3.960 -0.007 0.000 0.218 41 G C 0.554 175.256 174.900 -0.331 0.000 1.170 41 G CA 0.242 44.981 45.100 -0.602 0.000 0.769 41 G HN 0.522 nan 8.290 nan 0.000 0.546 42 G N -0.132 108.489 108.800 -0.298 0.000 2.730 42 G HA2 -0.195 3.760 3.960 -0.007 0.000 0.686 42 G HA3 -0.195 3.760 3.960 -0.007 0.000 0.686 42 G C 0.360 175.343 174.900 0.138 0.000 1.343 42 G CA 0.229 45.306 45.100 -0.037 0.000 0.826 42 G HN 0.294 nan 8.290 nan 0.000 0.582 43 E N -0.167 120.060 120.200 0.045 0.000 2.077 43 E HA -0.167 4.178 4.350 -0.007 0.000 0.193 43 E C 2.116 178.748 176.600 0.054 0.000 0.989 43 E CA 1.904 58.327 56.400 0.037 0.000 0.800 43 E CB -0.068 29.633 29.700 0.002 0.000 0.746 43 E HN 0.584 nan 8.360 nan 0.000 0.452 44 E N 0.227 120.456 120.200 0.047 0.000 2.110 44 E HA -0.170 4.176 4.350 -0.007 0.000 0.193 44 E C 2.004 178.637 176.600 0.055 0.000 0.988 44 E CA 1.875 58.299 56.400 0.039 0.000 0.804 44 E CB -0.215 29.501 29.700 0.027 0.000 0.745 44 E HN 0.304 nan 8.360 nan 0.000 0.458 45 V N -0.553 119.414 119.914 0.088 0.000 2.626 45 V HA -0.156 3.959 4.120 -0.007 0.000 0.252 45 V C 2.368 178.507 176.094 0.076 0.000 1.067 45 V CA 1.541 63.898 62.300 0.095 0.000 1.081 45 V CB -0.812 31.102 31.823 0.151 0.000 0.686 45 V HN 0.218 nan 8.190 nan 0.000 0.468 46 L N -0.326 120.934 121.223 0.062 0.000 2.068 46 L HA -0.019 4.317 4.340 -0.007 0.000 0.204 46 L C 2.930 179.816 176.870 0.027 0.000 1.076 46 L CA 1.832 56.683 54.840 0.017 0.000 0.753 46 L CB -0.770 41.274 42.059 -0.025 0.000 0.910 46 L HN 0.227 nan 8.230 nan 0.000 0.439 47 R N 0.886 121.403 120.500 0.029 0.000 2.112 47 R HA -0.276 4.060 4.340 -0.007 0.000 0.242 47 R C 2.220 178.535 176.300 0.025 0.000 1.137 47 R CA 2.297 58.412 56.100 0.025 0.000 0.944 47 R CB -0.303 30.009 30.300 0.020 0.000 0.857 47 R HN 0.385 nan 8.270 nan 0.000 0.435 48 E N 0.157 120.374 120.200 0.028 0.000 2.114 48 E HA -0.243 4.103 4.350 -0.007 0.000 0.199 48 E C 0.787 177.402 176.600 0.026 0.000 1.008 48 E CA 1.653 58.068 56.400 0.026 0.000 0.810 48 E CB 0.098 29.816 29.700 0.031 0.000 0.739 48 E HN 0.498 nan 8.360 nan 0.000 0.456 49 Q N -0.344 119.474 119.800 0.030 0.000 2.206 49 Q HA 0.327 4.662 4.340 -0.007 0.000 0.265 49 Q C -0.770 175.252 176.000 0.036 0.000 0.866 49 Q CA -0.399 55.422 55.803 0.031 0.000 1.073 49 Q CB 1.445 30.202 28.738 0.032 0.000 1.165 49 Q HN 0.173 nan 8.270 nan 0.000 0.465 50 A N 0.059 122.901 122.820 0.037 0.000 2.540 50 A HA 0.394 4.709 4.320 -0.007 0.000 0.239 50 A C 1.332 178.949 177.584 0.055 0.000 1.061 50 A CA 1.040 53.108 52.037 0.051 0.000 0.758 50 A CB -0.233 18.790 19.000 0.039 0.000 0.991 50 A HN 0.647 nan 8.150 nan 0.000 0.502 51 G N 0.244 109.099 108.800 0.092 0.000 2.176 51 G HA2 0.189 4.145 3.960 -0.007 0.000 0.253 51 G HA3 0.189 4.145 3.960 -0.007 0.000 0.253 51 G C 0.427 175.378 174.900 0.085 0.000 0.979 51 G CA 0.822 45.975 45.100 0.089 0.000 0.641 51 G HN 2.283 nan 8.290 nan 0.000 0.530 52 A N -0.910 121.954 122.820 0.074 0.000 2.475 52 A HA 0.720 5.036 4.320 -0.007 0.000 0.281 52 A C -0.986 176.626 177.584 0.048 0.000 1.263 52 A CA 0.240 52.310 52.037 0.056 0.000 0.776 52 A CB 1.253 20.276 19.000 0.038 0.000 1.347 52 A HN 0.349 nan 8.150 nan 0.000 0.443 53 D N 0.490 120.909 120.400 0.032 0.000 2.396 53 D HA 0.510 5.145 4.640 -0.007 0.000 0.225 53 D C 0.265 176.560 176.300 -0.009 0.000 1.121 53 D CA 0.306 54.311 54.000 0.009 0.000 0.853 53 D CB 1.236 42.044 40.800 0.012 0.000 1.043 53 D HN 0.550 nan 8.370 nan 0.000 0.500 54 A N 3.342 126.143 122.820 -0.031 0.000 2.610 54 A HA 0.154 4.470 4.320 -0.007 0.000 0.286 54 A C 1.737 179.300 177.584 -0.035 0.000 1.306 54 A CA -0.265 51.764 52.037 -0.014 0.000 0.942 54 A CB -0.075 18.927 19.000 0.002 0.000 1.112 54 A HN 0.559 nan 8.150 nan 0.000 0.527 55 T N 0.519 115.005 114.554 -0.114 0.000 2.624 55 T HA -0.193 4.153 4.350 -0.007 0.000 0.268 55 T C 1.825 176.504 174.700 -0.036 0.000 1.041 55 T CA 2.029 64.002 62.100 -0.211 0.000 1.159 55 T CB -0.112 68.570 68.868 -0.309 0.000 0.863 55 T HN 0.520 nan 8.240 nan 0.000 0.434 56 E N 0.854 121.052 120.200 -0.002 0.000 2.047 56 E HA -0.035 4.311 4.350 -0.007 0.000 0.191 56 E C 2.710 179.354 176.600 0.074 0.000 0.987 56 E CA 0.829 57.253 56.400 0.041 0.000 0.799 56 E CB -0.609 29.109 29.700 0.030 0.000 0.752 56 E HN 0.366 nan 8.360 nan 0.000 0.449 57 S N 0.984 116.730 115.700 0.076 0.000 2.359 57 S HA -0.190 4.276 4.470 -0.007 0.000 0.223 57 S C 1.730 176.417 174.600 0.145 0.000 1.039 57 S CA 1.407 59.665 58.200 0.095 0.000 1.042 57 S CB -0.554 62.701 63.200 0.091 0.000 0.915 57 S HN 0.319 nan 8.310 nan 0.000 0.439 58 F N 2.456 122.405 119.950 -0.003 0.000 2.120 58 F HA -0.184 4.339 4.527 -0.007 0.000 0.300 58 F C 2.306 178.176 175.800 0.117 0.000 1.095 58 F CA 1.650 59.642 58.000 -0.014 0.000 1.249 58 F CB -0.120 38.752 39.000 -0.213 0.000 0.995 58 F HN 0.111 nan 8.300 nan 0.000 0.480 59 E N -0.071 120.227 120.200 0.165 0.000 2.170 59 E HA -0.125 4.221 4.350 -0.007 0.000 0.191 59 E C 1.847 178.471 176.600 0.040 0.000 0.981 59 E CA 0.890 57.349 56.400 0.099 0.000 0.830 59 E CB -0.518 29.296 29.700 0.189 0.000 0.775 59 E HN 0.479 nan 8.360 nan 0.000 0.470 60 D N 0.567 120.995 120.400 0.048 0.000 2.218 60 D HA -0.100 4.536 4.640 -0.007 0.000 0.204 60 D C 1.872 178.167 176.300 -0.007 0.000 0.976 60 D CA 0.502 54.517 54.000 0.024 0.000 0.853 60 D CB 0.145 40.963 40.800 0.030 0.000 0.939 60 D HN 0.014 nan 8.370 nan 0.000 0.481 61 V N -0.033 119.870 119.914 -0.018 0.000 2.809 61 V HA -0.001 4.115 4.120 -0.007 0.000 0.256 61 V C 1.558 177.561 176.094 -0.153 0.000 1.080 61 V CA 1.036 63.285 62.300 -0.085 0.000 1.102 61 V CB -0.665 31.096 31.823 -0.104 0.000 0.705 61 V HN 0.384 nan 8.190 nan 0.000 0.475 62 G N 0.250 108.979 108.800 -0.118 0.000 2.289 62 G HA2 -0.271 3.685 3.960 -0.007 0.000 0.280 62 G HA3 -0.271 3.685 3.960 -0.007 0.000 0.280 62 G C -0.172 174.609 174.900 -0.198 0.000 1.089 62 G CA 0.016 45.043 45.100 -0.122 0.000 0.939 62 G HN 0.638 nan 8.290 nan 0.000 0.499 63 H N 0.932 119.803 119.070 -0.332 0.000 3.140 63 H HA 0.343 4.895 4.556 -0.007 0.000 0.316 63 H C 1.539 176.787 175.328 -0.134 0.000 0.986 63 H CA 1.244 57.106 56.048 -0.311 0.000 1.397 63 H CB 0.611 29.971 29.762 -0.670 0.000 1.377 63 H HN 0.631 nan 8.280 nan 0.000 0.585 64 S N 3.657 119.358 115.700 0.003 0.000 2.614 64 S HA 0.111 4.577 4.470 -0.007 0.000 0.265 64 S C -1.540 173.104 174.600 0.074 0.000 1.303 64 S CA -1.231 56.984 58.200 0.026 0.000 1.000 64 S CB 1.384 64.590 63.200 0.010 0.000 0.935 64 S HN 0.392 nan 8.310 nan 0.000 0.551 65 P HA -0.106 nan 4.420 nan 0.000 0.216 65 P C 0.722 178.063 177.300 0.069 0.000 1.150 65 P CA 1.303 64.439 63.100 0.060 0.000 0.843 65 P CB -0.071 31.652 31.700 0.038 0.000 0.787 66 D N -0.705 119.735 120.400 0.067 0.000 2.219 66 D HA -0.104 4.532 4.640 -0.007 0.000 0.205 66 D C 1.865 178.230 176.300 0.109 0.000 0.970 66 D CA 1.286 55.331 54.000 0.075 0.000 0.851 66 D CB -0.422 40.417 40.800 0.066 0.000 0.943 66 D HN 0.147 nan 8.370 nan 0.000 0.488 67 A N 1.619 124.525 122.820 0.143 0.000 1.872 67 A HA -0.146 4.170 4.320 -0.007 0.000 0.214 67 A C 2.251 179.947 177.584 0.187 0.000 1.187 67 A CA 0.886 53.052 52.037 0.214 0.000 0.614 67 A CB -0.404 18.795 19.000 0.331 0.000 0.826 67 A HN 0.068 nan 8.150 nan 0.000 0.442 68 R N -0.519 120.093 120.500 0.187 0.000 2.091 68 R HA -0.181 4.155 4.340 -0.007 0.000 0.238 68 R C 2.254 178.597 176.300 0.071 0.000 1.136 68 R CA 1.652 57.841 56.100 0.147 0.000 0.959 68 R CB -0.301 30.085 30.300 0.144 0.000 0.856 68 R HN 0.658 nan 8.270 nan 0.000 0.437 69 E N 1.142 121.382 120.200 0.068 0.000 2.110 69 E HA -0.187 4.159 4.350 -0.007 0.000 0.193 69 E C 1.905 178.531 176.600 0.043 0.000 0.988 69 E CA 1.348 57.775 56.400 0.045 0.000 0.804 69 E CB -0.172 29.554 29.700 0.043 0.000 0.745 69 E HN 0.224 nan 8.360 nan 0.000 0.458 70 M N 0.314 119.952 119.600 0.063 0.000 2.149 70 M HA -0.171 4.305 4.480 -0.007 0.000 0.261 70 M C 1.974 178.299 176.300 0.042 0.000 1.064 70 M CA 2.021 57.359 55.300 0.065 0.000 1.102 70 M CB -0.208 32.460 32.600 0.113 0.000 1.369 70 M HN 0.305 nan 8.290 nan 0.000 0.408 71 S N -0.463 115.236 115.700 -0.000 0.000 2.474 71 S HA -0.100 4.366 4.470 -0.007 0.000 0.235 71 S C 1.600 176.304 174.600 0.174 0.000 0.997 71 S CA 0.783 58.967 58.200 -0.027 0.000 0.949 71 S CB -0.458 62.545 63.200 -0.328 0.000 0.766 71 S HN 0.512 nan 8.310 nan 0.000 0.517 72 K N 1.745 122.209 120.400 0.106 0.000 2.113 72 K HA -0.215 4.101 4.320 -0.007 0.000 0.208 72 K C 2.545 179.188 176.600 0.072 0.000 1.047 72 K CA 1.785 58.145 56.287 0.123 0.000 0.928 72 K CB -0.295 32.231 32.500 0.044 0.000 0.716 72 K HN 0.816 nan 8.250 nan 0.000 0.446 73 Q N -0.532 119.198 119.800 -0.118 0.000 2.437 73 Q HA -0.153 4.183 4.340 -0.007 0.000 0.210 73 Q C 0.622 176.377 176.000 -0.408 0.000 0.972 73 Q CA 1.340 56.948 55.803 -0.326 0.000 0.903 73 Q CB -0.065 28.360 28.738 -0.521 0.000 0.967 73 Q HN 0.435 nan 8.270 nan 0.000 0.486 74 Y N -0.821 119.521 120.300 0.069 0.000 2.458 74 Y HA 0.162 4.708 4.550 -0.006 0.000 0.256 74 Y C 0.050 175.944 175.900 -0.010 0.000 1.159 74 Y CA -1.179 56.947 58.100 0.045 0.000 1.261 74 Y CB 0.176 38.671 38.460 0.058 0.000 1.119 74 Y HN 0.148 nan 8.280 nan 0.000 0.524 75 Y N 3.218 123.449 120.300 -0.115 0.000 2.569 75 Y HA 0.165 4.711 4.550 -0.007 0.000 0.332 75 Y C 0.928 176.588 175.900 -0.400 0.000 1.120 75 Y CA -1.243 56.526 58.100 -0.552 0.000 1.416 75 Y CB 0.329 38.517 38.460 -0.454 0.000 1.210 75 Y HN 0.285 nan 8.280 nan 0.000 0.528 76 I N 2.871 123.067 120.570 -0.622 0.000 4.240 76 I HA 0.697 4.863 4.170 -0.007 0.000 0.331 76 I C 0.573 176.358 176.117 -0.553 0.000 1.381 76 I CA 0.216 61.156 61.300 -0.601 0.000 1.136 76 I CB 0.426 38.113 38.000 -0.522 0.000 1.137 76 I HN 0.715 nan 8.210 nan 0.000 0.411 77 G N 0.530 108.990 108.800 -0.567 0.000 2.316 77 G HA2 0.262 4.218 3.960 -0.007 0.000 0.296 77 G HA3 0.262 4.218 3.960 -0.007 0.000 0.296 77 G C -2.417 172.438 174.900 -0.075 0.000 1.399 77 G CA -0.606 44.313 45.100 -0.301 0.000 0.833 77 G HN 0.021 nan 8.290 nan 0.000 0.565 78 D N -0.654 119.625 120.400 -0.201 0.000 2.228 78 D HA 0.553 5.189 4.640 -0.007 0.000 0.247 78 D C 0.485 176.803 176.300 0.031 0.000 0.995 78 D CA -0.300 53.631 54.000 -0.115 0.000 0.903 78 D CB 2.061 42.686 40.800 -0.291 0.000 1.205 78 D HN 0.291 nan 8.370 nan 0.000 0.459 79 V N 1.480 121.465 119.914 0.119 0.000 2.655 79 V HA 0.002 4.118 4.120 -0.007 0.000 0.300 79 V C 0.542 176.818 176.094 0.304 0.000 1.044 79 V CA -0.069 62.360 62.300 0.214 0.000 1.095 79 V CB 0.237 32.161 31.823 0.169 0.000 0.952 79 V HN 0.556 nan 8.190 nan 0.000 0.485 80 H N 7.380 126.599 119.070 0.249 0.000 3.034 80 H HA 0.030 4.582 4.556 -0.006 0.000 0.324 80 H C -1.657 173.756 175.328 0.141 0.000 1.015 80 H CA -0.750 55.435 56.048 0.229 0.000 1.429 80 H CB 0.969 30.815 29.762 0.141 0.000 1.429 80 H HN 0.434 nan 8.280 nan 0.000 0.585 81 P HA -0.221 nan 4.420 nan 0.000 0.217 81 P C 0.534 177.950 177.300 0.193 0.000 1.148 81 P CA 1.815 64.938 63.100 0.038 0.000 0.834 81 P CB 0.122 31.745 31.700 -0.128 0.000 0.783 82 N N -1.235 117.767 118.700 0.503 0.000 2.453 82 N HA -0.110 4.626 4.740 -0.007 0.000 0.183 82 N C 0.631 176.238 175.510 0.162 0.000 1.041 82 N CA 0.518 53.738 53.050 0.283 0.000 0.900 82 N CB -0.189 38.405 38.487 0.178 0.000 0.961 82 N HN 0.149 nan 8.380 nan 0.000 0.443 83 D N 0.395 120.908 120.400 0.188 0.000 2.363 83 D HA 0.135 4.771 4.640 -0.007 0.000 0.214 83 D C -0.087 176.279 176.300 0.109 0.000 1.093 83 D CA 0.083 54.156 54.000 0.120 0.000 0.837 83 D CB 0.532 41.404 40.800 0.121 0.000 0.948 83 D HN 0.177 nan 8.370 nan 0.000 0.507 84 L N 1.182 122.474 121.223 0.114 0.000 2.331 84 L HA 0.219 4.555 4.340 -0.007 0.000 0.278 84 L C 0.847 177.759 176.870 0.069 0.000 1.106 84 L CA -0.372 54.521 54.840 0.089 0.000 0.824 84 L CB 1.123 43.234 42.059 0.087 0.000 1.142 84 L HN -0.319 nan 8.230 nan 0.000 0.443 85 K N 4.275 124.711 120.400 0.060 0.000 2.295 85 K HA 0.298 4.614 4.320 -0.007 0.000 0.270 85 K C -1.968 174.659 176.600 0.046 0.000 1.011 85 K CA -1.108 55.208 56.287 0.049 0.000 0.953 85 K CB 0.716 33.244 32.500 0.045 0.000 0.956 85 K HN 0.419 nan 8.250 nan 0.000 0.477 86 P HA 0.379 nan 4.420 nan 0.000 0.297 86 P C -1.259 176.060 177.300 0.031 0.000 1.307 86 P CA -0.527 62.593 63.100 0.034 0.000 0.773 86 P CB 1.229 32.947 31.700 0.030 0.000 1.265 87 K N 0.000 120.416 120.400 0.027 0.000 2.780 87 K HA 0.000 4.316 4.320 -0.007 0.000 0.191 87 K CA 0.000 56.301 56.287 0.023 0.000 0.838 87 K CB 0.000 32.514 32.500 0.024 0.000 1.064 87 K HN 0.000 nan 8.250 nan 0.000 0.543