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 1rl8_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG AWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PANIIGRNLL 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 0.000 177.308 177.300 0.014 0.000 1.155 1 P CA 0.000 63.118 63.100 0.030 0.000 0.800 1 P CB 0.000 31.719 31.700 0.032 0.000 0.726 2 Q N 0.592 120.405 119.800 0.020 0.000 2.293 2 Q HA 0.663 4.984 4.340 -0.031 0.000 0.261 2 Q C -1.097 174.917 176.000 0.024 0.000 0.960 2 Q CA -0.693 55.122 55.803 0.020 0.000 0.882 2 Q CB 1.104 29.859 28.738 0.029 0.000 1.275 2 Q HN 0.383 nan 8.270 nan 0.000 0.445 3 I N 4.047 124.628 120.570 0.018 0.000 2.411 3 I HA 0.211 4.363 4.170 -0.031 0.000 0.284 3 I C 0.384 176.516 176.117 0.024 0.000 1.012 3 I CA -0.674 60.639 61.300 0.022 0.000 1.119 3 I CB 1.812 39.816 38.000 0.006 0.000 1.261 3 I HN 0.688 nan 8.210 nan 0.000 0.448 4 T N 3.572 118.158 114.554 0.053 0.000 2.828 4 T HA 0.453 4.784 4.350 -0.031 0.000 0.290 4 T C 0.496 175.198 174.700 0.004 0.000 1.019 4 T CA -0.548 61.584 62.100 0.053 0.000 1.031 4 T CB 1.285 70.258 68.868 0.174 0.000 1.001 4 T HN 0.467 nan 8.240 nan 0.000 0.531 5 L N 0.144 121.282 121.223 -0.142 0.000 2.928 5 L HA 0.335 4.657 4.340 -0.031 0.000 0.246 5 L C 0.897 177.607 176.870 -0.268 0.000 1.239 5 L CA -0.588 54.132 54.840 -0.200 0.000 1.035 5 L CB -0.410 41.507 42.059 -0.237 0.000 1.360 5 L HN 0.744 nan 8.230 nan 0.000 0.529 6 W N -0.033 121.262 121.300 -0.009 0.000 2.525 6 W HA -0.001 4.641 4.660 -0.031 0.000 0.259 6 W C 1.169 177.682 176.519 -0.010 0.000 1.253 6 W CA 0.178 57.517 57.345 -0.009 0.000 1.262 6 W CB 0.117 29.573 29.460 -0.006 0.000 1.122 6 W HN 0.160 nan 8.180 nan 0.000 0.607 7 Q N -0.171 119.726 119.800 0.161 0.000 2.399 7 Q HA 0.348 4.669 4.340 -0.031 0.000 0.276 7 Q C -0.161 175.859 176.000 0.034 0.000 1.098 7 Q CA -1.172 54.688 55.803 0.095 0.000 0.827 7 Q CB 1.283 30.079 28.738 0.096 0.000 1.386 7 Q HN 0.002 nan 8.270 nan 0.000 0.443 8 R N 2.204 122.715 120.500 0.018 0.000 2.538 8 R HA 0.051 4.373 4.340 -0.031 0.000 0.282 8 R C -1.740 174.559 176.300 -0.001 0.000 1.009 8 R CA -0.787 55.311 56.100 -0.002 0.000 1.063 8 R CB -0.056 30.242 30.300 -0.003 0.000 0.945 8 R HN 0.246 nan 8.270 nan 0.000 0.414 9 P HA 0.041 nan 4.420 nan 0.000 0.230 9 P C -0.677 176.617 177.300 -0.010 0.000 1.791 9 P CA 0.169 63.262 63.100 -0.011 0.000 1.020 9 P CB 0.065 31.751 31.700 -0.024 0.000 1.977 10 L N 2.365 123.585 121.223 -0.004 0.000 2.331 10 L HA 0.349 4.671 4.340 -0.031 0.000 0.278 10 L C 0.903 177.772 176.870 -0.002 0.000 1.106 10 L CA -0.503 54.334 54.840 -0.004 0.000 0.824 10 L CB 1.285 43.343 42.059 -0.001 0.000 1.142 10 L HN 0.112 nan 8.230 nan 0.000 0.443 11 V N -0.540 119.372 119.914 -0.004 0.000 3.141 11 V HA 0.618 4.719 4.120 -0.031 0.000 0.312 11 V C -0.171 175.923 176.094 -0.000 0.000 1.157 11 V CA -0.687 61.613 62.300 -0.000 0.000 1.041 11 V CB 1.936 33.757 31.823 -0.003 0.000 1.071 11 V HN 0.598 nan 8.190 nan 0.000 0.441 12 T N 3.812 118.369 114.554 0.005 0.000 2.799 12 T HA 0.716 5.047 4.350 -0.031 0.000 0.286 12 T C -0.113 174.591 174.700 0.006 0.000 0.973 12 T CA -0.018 62.085 62.100 0.004 0.000 1.035 12 T CB 0.555 69.427 68.868 0.007 0.000 0.932 12 T HN 0.932 nan 8.240 nan 0.000 0.469 13 I N 0.029 120.599 120.570 -0.001 0.000 2.785 13 I HA 0.751 4.902 4.170 -0.031 0.000 0.302 13 I C -0.759 175.355 176.117 -0.006 0.000 1.069 13 I CA -1.208 60.092 61.300 -0.000 0.000 1.045 13 I CB 2.281 40.277 38.000 -0.007 0.000 1.236 13 I HN 0.385 nan 8.210 nan 0.000 0.429 14 K N 6.245 126.643 120.400 -0.004 0.000 2.376 14 K HA 0.734 5.035 4.320 -0.031 0.000 0.257 14 K C -1.849 174.742 176.600 -0.015 0.000 0.939 14 K CA -0.715 55.567 56.287 -0.010 0.000 0.809 14 K CB 2.315 34.813 32.500 -0.004 0.000 1.121 14 K HN 0.877 nan 8.250 nan 0.000 0.425 15 I N 2.254 122.808 120.570 -0.026 0.000 2.787 15 I HA 0.319 4.471 4.170 -0.031 0.000 0.294 15 I C 0.235 176.322 176.117 -0.049 0.000 1.365 15 I CA 0.073 61.351 61.300 -0.037 0.000 1.029 15 I CB 1.922 39.893 38.000 -0.047 0.000 1.313 15 I HN 0.888 nan 8.210 nan 0.000 0.431 16 G N 4.457 113.227 108.800 -0.051 0.000 2.258 16 G HA2 -0.132 3.809 3.960 -0.031 0.000 0.274 16 G HA3 -0.132 3.809 3.960 -0.031 0.000 0.274 16 G C 1.107 175.984 174.900 -0.038 0.000 1.021 16 G CA 0.801 45.868 45.100 -0.056 0.000 0.798 16 G HN 2.191 nan 8.290 nan 0.000 0.507 17 G N -2.147 106.637 108.800 -0.027 0.000 2.205 17 G HA2 -0.257 3.684 3.960 -0.031 0.000 0.261 17 G HA3 -0.257 3.684 3.960 -0.031 0.000 0.261 17 G C 0.324 175.212 174.900 -0.020 0.000 0.980 17 G CA 1.322 46.410 45.100 -0.019 0.000 0.632 17 G HN 1.216 nan 8.290 nan 0.000 0.533 18 Q N -0.623 119.161 119.800 -0.028 0.000 2.215 18 Q HA 0.755 5.076 4.340 -0.031 0.000 0.256 18 Q C -0.538 175.448 176.000 -0.023 0.000 0.972 18 Q CA -1.003 54.785 55.803 -0.026 0.000 0.889 18 Q CB 1.689 30.407 28.738 -0.034 0.000 1.281 18 Q HN 0.133 nan 8.270 nan 0.000 0.456 19 L N 1.897 123.108 121.223 -0.019 0.000 2.295 19 L HA 0.491 4.812 4.340 -0.031 0.000 0.285 19 L C -0.428 176.431 176.870 -0.017 0.000 1.035 19 L CA 0.202 55.033 54.840 -0.015 0.000 0.806 19 L CB 0.993 43.046 42.059 -0.010 0.000 1.214 19 L HN 0.536 nan 8.230 nan 0.000 0.426 20 K N 1.698 122.088 120.400 -0.017 0.000 2.522 20 K HA 0.590 4.891 4.320 -0.031 0.000 0.275 20 K C -1.143 175.449 176.600 -0.014 0.000 1.006 20 K CA -0.873 55.403 56.287 -0.019 0.000 0.890 20 K CB 2.474 34.959 32.500 -0.026 0.000 1.475 20 K HN 0.442 nan 8.250 nan 0.000 0.441 21 E N 0.317 120.508 120.200 -0.014 0.000 2.207 21 E HA 0.713 5.044 4.350 -0.031 0.000 0.270 21 E C -1.324 175.268 176.600 -0.014 0.000 0.927 21 E CA -0.949 55.445 56.400 -0.011 0.000 0.799 21 E CB 2.079 31.774 29.700 -0.008 0.000 1.172 21 E HN 0.562 nan 8.360 nan 0.000 0.404 22 A N 1.954 124.765 122.820 -0.014 0.000 2.594 22 A HA 0.530 4.832 4.320 -0.031 0.000 0.291 22 A C -1.834 175.740 177.584 -0.017 0.000 1.105 22 A CA -0.688 51.339 52.037 -0.017 0.000 0.694 22 A CB 1.092 20.080 19.000 -0.019 0.000 1.291 22 A HN 0.402 nan 8.150 nan 0.000 0.410 23 L N 0.990 122.201 121.223 -0.020 0.000 2.292 23 L HA 0.451 4.772 4.340 -0.031 0.000 0.284 23 L C -0.282 176.573 176.870 -0.025 0.000 1.065 23 L CA -0.316 54.511 54.840 -0.022 0.000 0.806 23 L CB 0.822 42.866 42.059 -0.025 0.000 1.175 23 L HN 0.598 nan 8.230 nan 0.000 0.431 24 L N 4.401 125.608 121.223 -0.026 0.000 2.385 24 L HA 0.197 4.518 4.340 -0.031 0.000 0.281 24 L C -0.200 176.651 176.870 -0.033 0.000 1.106 24 L CA -0.032 54.790 54.840 -0.030 0.000 0.856 24 L CB 0.344 42.383 42.059 -0.032 0.000 1.186 24 L HN 0.522 nan 8.230 nan 0.000 0.453 25 D N 2.116 122.497 120.400 -0.032 0.000 2.438 25 D HA 0.086 4.708 4.640 -0.031 0.000 0.257 25 D C 1.287 177.566 176.300 -0.035 0.000 1.148 25 D CA -0.361 53.617 54.000 -0.036 0.000 0.902 25 D CB 1.273 42.053 40.800 -0.034 0.000 1.062 25 D HN 0.591 nan 8.370 nan 0.000 0.518 26 T N -0.392 114.140 114.554 -0.037 0.000 2.977 26 T HA -0.058 4.273 4.350 -0.031 0.000 0.271 26 T C 1.702 176.381 174.700 -0.034 0.000 1.105 26 T CA 0.861 62.941 62.100 -0.033 0.000 1.116 26 T CB -0.016 68.831 68.868 -0.035 0.000 0.878 26 T HN 0.298 nan 8.240 nan 0.000 0.509 27 G N 0.537 109.313 108.800 -0.040 0.000 2.985 27 G HA2 0.506 4.448 3.960 -0.031 0.000 0.209 27 G HA3 0.506 4.448 3.960 -0.031 0.000 0.209 27 G C 0.371 175.247 174.900 -0.039 0.000 1.165 27 G CA 0.019 45.094 45.100 -0.041 0.000 0.776 27 G HN 0.835 nan 8.290 nan 0.000 0.541 28 A N 0.252 123.051 122.820 -0.034 0.000 2.303 28 A HA 0.557 4.859 4.320 -0.031 0.000 0.320 28 A C 0.526 178.096 177.584 -0.023 0.000 1.192 28 A CA -0.498 51.520 52.037 -0.032 0.000 0.821 28 A CB 1.049 20.030 19.000 -0.032 0.000 1.188 28 A HN 0.013 nan 8.150 nan 0.000 0.492 29 D N 0.819 121.207 120.400 -0.020 0.000 2.144 29 D HA -0.033 4.589 4.640 -0.031 0.000 0.200 29 D C 0.047 176.344 176.300 -0.004 0.000 0.978 29 D CA 1.571 55.565 54.000 -0.010 0.000 0.833 29 D CB 0.272 41.069 40.800 -0.006 0.000 0.961 29 D HN 0.634 nan 8.370 nan 0.000 0.470 30 D N -0.765 119.632 120.400 -0.005 0.000 2.414 30 D HA 0.277 4.898 4.640 -0.031 0.000 0.241 30 D C -0.359 175.939 176.300 -0.003 0.000 1.008 30 D CA -0.335 53.667 54.000 0.003 0.000 1.001 30 D CB 1.471 42.278 40.800 0.011 0.000 1.277 30 D HN -0.264 nan 8.370 nan 0.000 0.538 31 T N 0.546 115.102 114.554 0.004 0.000 2.767 31 T HA 0.476 4.807 4.350 -0.031 0.000 0.284 31 T C -0.193 174.506 174.700 -0.001 0.000 0.973 31 T CA -0.508 61.590 62.100 -0.002 0.000 0.996 31 T CB 0.904 69.772 68.868 0.001 0.000 0.927 31 T HN 0.052 nan 8.240 nan 0.000 0.456 32 V N 4.999 124.907 119.914 -0.011 0.000 2.588 32 V HA 0.574 4.675 4.120 -0.031 0.000 0.304 32 V C -0.970 175.109 176.094 -0.024 0.000 1.042 32 V CA -0.980 61.312 62.300 -0.013 0.000 0.877 32 V CB 1.739 33.553 31.823 -0.016 0.000 0.996 32 V HN 0.552 nan 8.190 nan 0.000 0.425 33 L N 2.725 123.929 121.223 -0.032 0.000 2.341 33 L HA 0.585 4.907 4.340 -0.031 0.000 0.267 33 L C 0.334 177.176 176.870 -0.047 0.000 1.009 33 L CA -0.754 54.061 54.840 -0.043 0.000 0.819 33 L CB 1.804 43.829 42.059 -0.057 0.000 1.323 33 L HN 0.679 nan 8.230 nan 0.000 0.425 34 E N 0.815 120.988 120.200 -0.044 0.000 2.422 34 E HA 0.005 4.337 4.350 -0.031 0.000 0.260 34 E C -0.261 176.305 176.600 -0.056 0.000 1.108 34 E CA -0.347 56.027 56.400 -0.043 0.000 0.943 34 E CB 0.429 30.107 29.700 -0.036 0.000 0.961 34 E HN 0.287 nan 8.360 nan 0.000 0.443 35 E N 2.150 122.318 120.200 -0.053 0.000 2.905 35 E HA -0.121 4.210 4.350 -0.031 0.000 0.240 35 E C -0.348 176.210 176.600 -0.070 0.000 0.990 35 E CA 0.967 57.329 56.400 -0.064 0.000 0.954 35 E CB -0.213 29.457 29.700 -0.049 0.000 0.908 35 E HN 0.387 nan 8.360 nan 0.000 0.532 36 M N 0.320 119.863 119.600 -0.096 0.000 2.683 36 M HA 0.455 4.916 4.480 -0.031 0.000 0.274 36 M C -0.869 175.355 176.300 -0.127 0.000 1.272 36 M CA -0.861 54.378 55.300 -0.101 0.000 0.833 36 M CB 1.837 34.371 32.600 -0.110 0.000 1.708 36 M HN -0.052 nan 8.290 nan 0.000 0.463 37 S N 2.265 117.901 115.700 -0.107 0.000 2.416 37 S HA 0.665 5.117 4.470 -0.031 0.000 0.287 37 S C -0.621 173.888 174.600 -0.153 0.000 1.139 37 S CA -0.657 57.484 58.200 -0.098 0.000 1.058 37 S CB -0.188 62.980 63.200 -0.053 0.000 0.967 37 S HN 0.507 nan 8.310 nan 0.000 0.495 38 L N 4.662 125.752 121.223 -0.222 0.000 2.381 38 L HA 0.607 4.929 4.340 -0.031 0.000 0.268 38 L C -2.129 174.691 176.870 -0.083 0.000 0.997 38 L CA -2.013 52.638 54.840 -0.316 0.000 0.818 38 L CB 2.405 43.940 42.059 -0.873 0.000 1.310 38 L HN 0.422 nan 8.230 nan 0.000 0.416 39 P HA 0.611 nan 4.420 nan 0.000 0.282 39 P C -0.201 177.251 177.300 0.252 0.000 1.259 39 P CA 0.025 63.200 63.100 0.125 0.000 0.826 39 P CB 1.937 33.676 31.700 0.066 0.000 1.064 40 G N -0.116 108.832 108.800 0.248 0.000 2.549 40 G HA2 0.291 4.232 3.960 -0.031 0.000 0.404 40 G HA3 0.291 4.232 3.960 -0.031 0.000 0.404 40 G C -0.746 174.303 174.900 0.249 0.000 1.292 40 G CA -0.317 44.927 45.100 0.240 0.000 0.935 40 G HN 0.695 nan 8.290 nan 0.000 0.512 41 A N -0.222 122.674 122.820 0.128 0.000 2.252 41 A HA 0.933 5.234 4.320 -0.031 0.000 0.305 41 A C -0.061 177.471 177.584 -0.086 0.000 1.097 41 A CA 0.552 52.575 52.037 -0.023 0.000 0.849 41 A CB 0.712 19.665 19.000 -0.078 0.000 1.142 41 A HN 2.246 nan 8.150 nan 0.000 0.499 42 W N 0.132 121.227 121.300 -0.342 0.000 3.953 42 W HA 0.455 5.109 4.660 -0.010 0.000 0.286 42 W C -1.864 174.495 176.519 -0.268 0.000 1.256 42 W CA -0.880 56.178 57.345 -0.480 0.000 1.244 42 W CB 0.142 28.919 29.460 -1.137 0.000 1.262 42 W HN 0.662 nan 8.180 nan 0.000 0.522 43 K N 4.270 124.664 120.400 -0.011 0.000 2.130 43 K HA 0.445 4.746 4.320 -0.031 0.000 0.268 43 K C -2.149 174.601 176.600 0.251 0.000 0.983 43 K CA -1.628 54.625 56.287 -0.057 0.000 0.893 43 K CB 1.881 34.358 32.500 -0.038 0.000 1.066 43 K HN 0.071 nan 8.250 nan 0.000 0.450 44 P HA 0.092 nan 4.420 nan 0.000 0.275 44 P C -1.074 176.334 177.300 0.180 0.000 1.227 44 P CA -0.099 63.217 63.100 0.360 0.000 0.781 44 P CB 1.067 32.941 31.700 0.289 0.000 0.906 45 K N 2.123 122.618 120.400 0.159 0.000 2.495 45 K HA 0.673 4.975 4.320 -0.031 0.000 0.268 45 K C -1.469 175.198 176.600 0.111 0.000 1.008 45 K CA -1.012 55.343 56.287 0.114 0.000 0.882 45 K CB 2.087 34.652 32.500 0.107 0.000 1.443 45 K HN 0.385 nan 8.250 nan 0.000 0.447 46 M N 3.642 123.313 119.600 0.118 0.000 2.327 46 M HA 0.491 4.952 4.480 -0.031 0.000 0.298 46 M C -1.299 175.128 176.300 0.212 0.000 1.065 46 M CA -0.674 54.724 55.300 0.162 0.000 0.916 46 M CB 1.465 34.160 32.600 0.158 0.000 1.630 46 M HN 0.585 nan 8.290 nan 0.000 0.442 47 I N 0.660 121.341 120.570 0.184 0.000 2.846 47 I HA 1.069 5.220 4.170 -0.031 0.000 0.307 47 I C -0.340 175.726 176.117 -0.084 0.000 1.053 47 I CA -0.797 60.554 61.300 0.085 0.000 1.050 47 I CB 2.181 40.189 38.000 0.013 0.000 1.239 47 I HN 0.669 nan 8.210 nan 0.000 0.439 48 G N 1.340 109.888 108.800 -0.420 0.000 2.569 48 G HA2 0.812 4.753 3.960 -0.031 0.000 0.300 48 G HA3 0.812 4.753 3.960 -0.031 0.000 0.300 48 G C -0.922 173.666 174.900 -0.520 0.000 1.269 48 G CA -0.563 43.950 45.100 -0.979 0.000 0.959 48 G HN 1.115 nan 8.290 nan 0.000 0.478 49 G N -1.048 107.485 108.800 -0.446 0.000 2.846 49 G HA2 0.506 4.448 3.960 -0.031 0.000 0.299 49 G HA3 0.506 4.448 3.960 -0.031 0.000 0.299 49 G C -0.787 173.999 174.900 -0.191 0.000 1.242 49 G CA -0.881 44.073 45.100 -0.243 0.000 0.800 49 G HN 0.696 nan 8.290 nan 0.000 0.538 50 I N 0.946 121.446 120.570 -0.116 0.000 2.892 50 I HA 0.296 4.447 4.170 -0.031 0.000 0.287 50 I C 1.725 177.802 176.117 -0.067 0.000 1.205 50 I CA 1.961 63.215 61.300 -0.076 0.000 1.409 50 I CB 1.085 39.052 38.000 -0.055 0.000 1.367 50 I HN 1.257 nan 8.210 nan 0.000 0.597 51 G N 3.424 112.202 108.800 -0.037 0.000 2.284 51 G HA2 -0.165 3.776 3.960 -0.031 0.000 0.261 51 G HA3 -0.165 3.776 3.960 -0.031 0.000 0.261 51 G C 0.546 175.449 174.900 0.006 0.000 0.997 51 G CA 0.179 45.270 45.100 -0.015 0.000 0.621 51 G HN 1.609 nan 8.290 nan 0.000 0.534 52 G N -1.580 107.208 108.800 -0.020 0.000 2.236 52 G HA2 0.452 4.394 3.960 -0.031 0.000 0.231 52 G HA3 0.452 4.394 3.960 -0.031 0.000 0.231 52 G C -0.731 174.131 174.900 -0.063 0.000 1.334 52 G CA -0.079 45.068 45.100 0.079 0.000 1.137 52 G HN 1.057 nan 8.290 nan 0.000 0.482 53 F N 0.657 120.608 119.950 0.002 0.000 2.611 53 F HA 0.859 5.368 4.527 -0.030 0.000 0.324 53 F C 0.701 176.503 175.800 0.004 0.000 1.061 53 F CA -0.665 57.337 58.000 0.004 0.000 0.954 53 F CB 2.024 41.028 39.000 0.006 0.000 1.301 53 F HN 0.657 nan 8.300 nan 0.000 0.482 54 I N -1.155 119.518 120.570 0.171 0.000 2.828 54 I HA 0.602 4.753 4.170 -0.031 0.000 0.302 54 I C -1.467 174.717 176.117 0.111 0.000 1.101 54 I CA -1.160 60.202 61.300 0.102 0.000 1.031 54 I CB 2.436 40.461 38.000 0.040 0.000 1.231 54 I HN 0.403 nan 8.210 nan 0.000 0.427 55 K N 3.490 123.938 120.400 0.079 0.000 2.172 55 K HA 0.762 5.064 4.320 -0.031 0.000 0.276 55 K C -0.988 175.638 176.600 0.044 0.000 1.013 55 K CA -0.684 55.646 56.287 0.072 0.000 0.913 55 K CB 2.273 34.809 32.500 0.060 0.000 1.055 55 K HN 0.440 nan 8.250 nan 0.000 0.461 56 V N 2.232 122.175 119.914 0.047 0.000 3.206 56 V HA 0.377 4.479 4.120 -0.031 0.000 0.305 56 V C -1.108 174.987 176.094 0.000 0.000 1.257 56 V CA -1.110 61.197 62.300 0.012 0.000 1.057 56 V CB 2.554 34.394 31.823 0.029 0.000 1.075 56 V HN 0.720 nan 8.190 nan 0.000 0.443 57 R N 1.988 122.439 120.500 -0.082 0.000 2.295 57 R HA 0.439 4.760 4.340 -0.031 0.000 0.324 57 R C -0.633 175.710 176.300 0.071 0.000 0.968 57 R CA -0.514 55.490 56.100 -0.161 0.000 0.837 57 R CB 1.728 31.538 30.300 -0.816 0.000 1.133 57 R HN 0.716 nan 8.270 nan 0.000 0.450 58 Q N 3.672 123.576 119.800 0.173 0.000 2.314 58 Q HA 0.139 4.460 4.340 -0.031 0.000 0.257 58 Q C -1.358 174.748 176.000 0.177 0.000 0.975 58 Q CA -0.194 55.719 55.803 0.182 0.000 0.933 58 Q CB 0.550 29.375 28.738 0.144 0.000 1.195 58 Q HN 0.489 nan 8.270 nan 0.000 0.426 59 Y N 2.833 123.205 120.300 0.120 0.000 2.335 59 Y HA 0.282 4.818 4.550 -0.023 0.000 0.338 59 Y C -0.100 175.851 175.900 0.086 0.000 0.977 59 Y CA -0.827 57.353 58.100 0.132 0.000 1.114 59 Y CB 1.418 39.930 38.460 0.086 0.000 1.182 59 Y HN 0.591 nan 8.280 nan 0.000 0.463 60 D N 2.925 123.446 120.400 0.201 0.000 2.253 60 D HA 0.135 4.757 4.640 -0.031 0.000 0.249 60 D C -0.207 176.164 176.300 0.119 0.000 1.049 60 D CA -0.225 53.853 54.000 0.130 0.000 0.929 60 D CB 1.165 42.016 40.800 0.084 0.000 1.176 60 D HN 0.616 nan 8.370 nan 0.000 0.437 61 Q N -0.163 119.688 119.800 0.085 0.000 2.453 61 Q HA -0.178 4.144 4.340 -0.031 0.000 0.294 61 Q C -0.330 175.710 176.000 0.066 0.000 1.295 61 Q CA 0.331 56.174 55.803 0.066 0.000 0.853 61 Q CB -0.877 27.895 28.738 0.057 0.000 1.193 61 Q HN 0.386 nan 8.270 nan 0.000 0.461 62 I N 0.916 121.526 120.570 0.067 0.000 2.519 62 I HA 0.187 4.338 4.170 -0.031 0.000 0.287 62 I C 0.539 176.672 176.117 0.026 0.000 1.047 62 I CA -0.642 60.684 61.300 0.044 0.000 1.381 62 I CB 0.690 38.704 38.000 0.024 0.000 1.417 62 I HN 0.218 nan 8.210 nan 0.000 0.540 63 L N 7.721 128.955 121.223 0.018 0.000 2.350 63 L HA 0.571 4.893 4.340 -0.031 0.000 0.275 63 L C -0.552 176.321 176.870 0.006 0.000 1.099 63 L CA 0.292 55.140 54.840 0.014 0.000 0.808 63 L CB 0.884 42.951 42.059 0.013 0.000 1.149 63 L HN 0.553 nan 8.230 nan 0.000 0.442 64 I N 3.367 123.943 120.570 0.010 0.000 2.827 64 I HA 0.380 4.531 4.170 -0.031 0.000 0.298 64 I C -1.507 174.621 176.117 0.018 0.000 1.235 64 I CA -0.506 60.797 61.300 0.006 0.000 1.021 64 I CB 2.021 40.022 38.000 0.002 0.000 1.259 64 I HN 0.788 nan 8.210 nan 0.000 0.427 65 E N 7.687 127.897 120.200 0.017 0.000 2.155 65 E HA 0.485 4.816 4.350 -0.031 0.000 0.264 65 E C -1.619 175.004 176.600 0.037 0.000 0.886 65 E CA -0.612 55.807 56.400 0.033 0.000 0.752 65 E CB 1.349 31.063 29.700 0.022 0.000 1.133 65 E HN 0.501 nan 8.360 nan 0.000 0.414 66 I N 4.271 124.877 120.570 0.059 0.000 2.339 66 I HA 0.142 4.294 4.170 -0.031 0.000 0.290 66 I C 0.601 176.763 176.117 0.075 0.000 0.994 66 I CA -0.765 60.561 61.300 0.044 0.000 1.191 66 I CB 1.410 39.419 38.000 0.016 0.000 1.343 66 I HN 0.788 nan 8.210 nan 0.000 0.458 67 C N 5.570 124.903 119.300 0.054 0.000 4.104 67 C HA -0.232 4.209 4.460 -0.031 0.000 0.295 67 C C 1.567 176.642 174.990 0.142 0.000 1.491 67 C CA 1.135 60.195 59.018 0.071 0.000 2.053 67 C CB -2.219 25.547 27.740 0.043 0.000 1.287 67 C HN 1.277 nan 8.230 nan 0.000 0.771 68 G N -2.268 106.609 108.800 0.128 0.000 2.253 68 G HA2 -0.136 3.806 3.960 -0.031 0.000 0.209 68 G HA3 -0.136 3.806 3.960 -0.031 0.000 0.209 68 G C -0.110 174.820 174.900 0.050 0.000 0.997 68 G CA 0.284 45.441 45.100 0.095 0.000 0.640 68 G HN 0.816 nan 8.290 nan 0.000 0.496 69 H N 1.219 120.289 119.070 0.001 0.000 2.467 69 H HA 0.477 5.014 4.556 -0.031 0.000 0.331 69 H C -0.069 175.260 175.328 0.001 0.000 1.120 69 H CA -0.277 55.772 56.048 0.001 0.000 1.270 69 H CB 1.260 31.024 29.762 0.002 0.000 1.466 69 H HN 0.183 nan 8.280 nan 0.000 0.504 70 K N 1.185 121.637 120.400 0.088 0.000 2.098 70 K HA 0.716 5.018 4.320 -0.031 0.000 0.258 70 K C -0.709 175.927 176.600 0.061 0.000 0.973 70 K CA -0.720 55.600 56.287 0.054 0.000 0.898 70 K CB 1.845 34.358 32.500 0.022 0.000 1.057 70 K HN 0.653 nan 8.250 nan 0.000 0.447 71 A N 1.940 124.786 122.820 0.043 0.000 2.608 71 A HA 0.629 4.930 4.320 -0.031 0.000 0.292 71 A C -1.530 176.071 177.584 0.028 0.000 1.066 71 A CA -0.759 51.300 52.037 0.037 0.000 0.676 71 A CB 1.075 20.096 19.000 0.036 0.000 1.277 71 A HN 0.617 nan 8.150 nan 0.000 0.413 72 I N 0.644 121.231 120.570 0.027 0.000 2.498 72 I HA 0.720 4.871 4.170 -0.031 0.000 0.290 72 I C 0.498 176.633 176.117 0.030 0.000 1.032 72 I CA -0.229 61.088 61.300 0.028 0.000 1.073 72 I CB 2.312 40.328 38.000 0.028 0.000 1.251 72 I HN 1.117 nan 8.210 nan 0.000 0.426 73 G N 3.008 111.829 108.800 0.035 0.000 2.430 73 G HA2 0.278 4.220 3.960 -0.031 0.000 0.300 73 G HA3 0.278 4.220 3.960 -0.031 0.000 0.300 73 G C -1.308 173.622 174.900 0.051 0.000 1.330 73 G CA -0.544 44.579 45.100 0.038 0.000 0.813 73 G HN 0.349 nan 8.290 nan 0.000 0.487 74 T N 0.329 114.915 114.554 0.054 0.000 2.851 74 T HA 0.495 4.827 4.350 -0.031 0.000 0.298 74 T C -0.097 174.643 174.700 0.068 0.000 0.977 74 T CA 0.071 62.216 62.100 0.074 0.000 1.126 74 T CB 1.207 70.116 68.868 0.068 0.000 0.916 74 T HN 0.596 nan 8.240 nan 0.000 0.529 75 V N 4.731 124.702 119.914 0.094 0.000 2.588 75 V HA 0.438 4.539 4.120 -0.031 0.000 0.304 75 V C -0.740 175.419 176.094 0.109 0.000 1.042 75 V CA -0.970 61.368 62.300 0.064 0.000 0.877 75 V CB 1.753 33.583 31.823 0.012 0.000 0.996 75 V HN 0.582 nan 8.190 nan 0.000 0.425 76 L N 5.197 126.461 121.223 0.068 0.000 2.317 76 L HA 0.688 5.010 4.340 -0.031 0.000 0.281 76 L C -0.173 176.714 176.870 0.029 0.000 1.024 76 L CA -0.248 54.638 54.840 0.077 0.000 0.810 76 L CB 1.867 43.957 42.059 0.052 0.000 1.240 76 L HN 0.405 nan 8.230 nan 0.000 0.427 77 V N 1.814 121.742 119.914 0.023 0.000 2.540 77 V HA 1.006 5.107 4.120 -0.031 0.000 0.302 77 V C 0.319 176.381 176.094 -0.054 0.000 1.035 77 V CA -0.269 62.006 62.300 -0.041 0.000 0.873 77 V CB 1.148 32.922 31.823 -0.081 0.000 0.992 77 V HN 0.926 nan 8.190 nan 0.000 0.428 78 G N 4.494 113.265 108.800 -0.050 0.000 2.428 78 G HA2 0.468 4.409 3.960 -0.031 0.000 0.304 78 G HA3 0.468 4.409 3.960 -0.031 0.000 0.304 78 G C -3.085 171.796 174.900 -0.032 0.000 1.303 78 G CA -0.539 44.536 45.100 -0.042 0.000 0.825 78 G HN 0.398 nan 8.290 nan 0.000 0.484 79 P HA 0.150 nan 4.420 nan 0.000 0.238 79 P C 0.347 177.638 177.300 -0.015 0.000 1.714 79 P CA 0.334 63.424 63.100 -0.017 0.000 0.908 79 P CB -0.330 31.365 31.700 -0.008 0.000 1.893 80 T N 1.430 115.972 114.554 -0.020 0.000 2.884 80 T HA 0.230 4.562 4.350 -0.031 0.000 0.298 80 T C -1.550 173.137 174.700 -0.021 0.000 0.998 80 T CA -1.659 60.429 62.100 -0.021 0.000 1.124 80 T CB 0.564 69.416 68.868 -0.025 0.000 0.931 80 T HN -0.017 nan 8.240 nan 0.000 0.531 81 P HA 0.279 nan 4.420 nan 0.000 0.239 81 P C -0.522 176.766 177.300 -0.020 0.000 1.184 81 P CA 0.213 63.301 63.100 -0.019 0.000 0.760 81 P CB 0.228 31.917 31.700 -0.018 0.000 0.884 82 A N -0.848 121.959 122.820 -0.023 0.000 2.594 82 A HA 0.428 4.729 4.320 -0.031 0.000 0.296 82 A C -1.202 176.367 177.584 -0.025 0.000 1.061 82 A CA -0.759 51.264 52.037 -0.023 0.000 0.689 82 A CB 0.673 19.659 19.000 -0.023 0.000 1.280 82 A HN -0.229 nan 8.150 nan 0.000 0.406 83 N N 0.991 119.676 118.700 -0.025 0.000 2.470 83 N HA 0.479 5.201 4.740 -0.031 0.000 0.268 83 N C -0.835 174.661 175.510 -0.025 0.000 1.136 83 N CA 0.436 53.470 53.050 -0.026 0.000 0.961 83 N CB 0.633 39.105 38.487 -0.026 0.000 1.067 83 N HN 0.556 nan 8.380 nan 0.000 0.468 84 I N 2.838 123.393 120.570 -0.025 0.000 2.436 84 I HA 0.317 4.469 4.170 -0.031 0.000 0.289 84 I C -0.385 175.719 176.117 -0.022 0.000 1.010 84 I CA -0.771 60.514 61.300 -0.025 0.000 1.098 84 I CB 1.811 39.795 38.000 -0.027 0.000 1.266 84 I HN 0.137 nan 8.210 nan 0.000 0.434 85 I N 5.168 125.725 120.570 -0.022 0.000 2.307 85 I HA 0.409 4.560 4.170 -0.031 0.000 0.289 85 I C 0.844 176.950 176.117 -0.019 0.000 1.021 85 I CA -0.075 61.214 61.300 -0.018 0.000 1.224 85 I CB 0.584 38.572 38.000 -0.019 0.000 1.376 85 I HN 0.664 nan 8.210 nan 0.000 0.470 86 G N 5.773 114.564 108.800 -0.015 0.000 2.532 86 G HA2 0.372 4.314 3.960 -0.031 0.000 0.291 86 G HA3 0.372 4.314 3.960 -0.031 0.000 0.291 86 G C 0.908 175.801 174.900 -0.012 0.000 1.349 86 G CA -0.513 44.577 45.100 -0.015 0.000 1.038 86 G HN 0.564 nan 8.290 nan 0.000 0.518 87 R N 0.190 120.683 120.500 -0.011 0.000 2.127 87 R HA -0.144 4.178 4.340 -0.031 0.000 0.238 87 R C 2.421 178.720 176.300 -0.002 0.000 1.134 87 R CA 1.472 57.567 56.100 -0.008 0.000 0.975 87 R CB -0.243 30.053 30.300 -0.007 0.000 0.865 87 R HN 0.715 nan 8.270 nan 0.000 0.447 88 N N 0.988 119.690 118.700 0.002 0.000 2.192 88 N HA -0.192 4.529 4.740 -0.031 0.000 0.188 88 N C 1.335 176.849 175.510 0.008 0.000 1.013 88 N CA 1.507 54.562 53.050 0.008 0.000 0.863 88 N CB -0.117 38.379 38.487 0.014 0.000 0.990 88 N HN 0.161 nan 8.380 nan 0.000 0.430 89 L N 0.320 121.545 121.223 0.003 0.000 2.408 89 L HA 0.294 4.616 4.340 -0.031 0.000 0.215 89 L C 2.485 179.351 176.870 -0.006 0.000 1.081 89 L CA 0.290 55.132 54.840 0.003 0.000 0.840 89 L CB -0.735 41.325 42.059 0.002 0.000 1.002 89 L HN 0.061 nan 8.230 nan 0.000 0.468 90 L N -0.425 120.789 121.223 -0.014 0.000 2.083 90 L HA -0.190 4.131 4.340 -0.031 0.000 0.209 90 L C 2.537 179.394 176.870 -0.022 0.000 1.083 90 L CA 1.719 56.544 54.840 -0.026 0.000 0.752 90 L CB -1.032 41.011 42.059 -0.027 0.000 0.899 90 L HN 0.429 nan 8.230 nan 0.000 0.433 91 T N -3.120 111.428 114.554 -0.010 0.000 2.746 91 T HA -0.251 4.080 4.350 -0.031 0.000 0.267 91 T C 1.772 176.472 174.700 0.000 0.000 1.039 91 T CA 1.111 63.208 62.100 -0.004 0.000 1.142 91 T CB -0.360 68.509 68.868 0.002 0.000 0.866 91 T HN 0.372 nan 8.240 nan 0.000 0.444 92 Q N 1.102 120.905 119.800 0.005 0.000 2.135 92 Q HA -0.003 4.318 4.340 -0.031 0.000 0.204 92 Q C 2.373 178.389 176.000 0.027 0.000 0.981 92 Q CA 1.598 57.411 55.803 0.018 0.000 0.856 92 Q CB -0.524 28.228 28.738 0.023 0.000 0.902 92 Q HN 0.856 nan 8.270 nan 0.000 0.425 93 I N -3.644 116.926 120.570 -0.000 0.000 3.810 93 I HA 0.333 4.484 4.170 -0.031 0.000 0.322 93 I C 0.741 176.813 176.117 -0.074 0.000 1.288 93 I CA 0.460 61.746 61.300 -0.024 0.000 1.143 93 I CB -0.289 37.633 38.000 -0.131 0.000 1.012 93 I HN 0.160 nan 8.210 nan 0.000 0.423 94 G N 1.548 110.331 108.800 -0.028 0.000 2.221 94 G HA2 -0.314 3.627 3.960 -0.031 0.000 0.265 94 G HA3 -0.314 3.627 3.960 -0.031 0.000 0.265 94 G C 0.246 175.119 174.900 -0.045 0.000 1.041 94 G CA 0.138 45.225 45.100 -0.022 0.000 0.807 94 G HN 0.616 nan 8.290 nan 0.000 0.502 95 C N 1.792 121.056 119.300 -0.059 0.000 2.632 95 C HA 0.746 5.187 4.460 -0.031 0.000 0.415 95 C C 1.238 176.212 174.990 -0.026 0.000 1.332 95 C CA 0.781 59.766 59.018 -0.055 0.000 1.874 95 C CB -0.458 27.245 27.740 -0.062 0.000 2.596 95 C HN 1.115 nan 8.230 nan 0.000 0.590 96 T N 4.754 119.298 114.554 -0.017 0.000 2.906 96 T HA 0.600 4.931 4.350 -0.031 0.000 0.295 96 T C -0.841 173.867 174.700 0.013 0.000 1.061 96 T CA -0.799 61.301 62.100 0.001 0.000 1.000 96 T CB 1.018 69.889 68.868 0.005 0.000 1.103 96 T HN 0.614 nan 8.240 nan 0.000 0.486 97 L N 2.379 123.623 121.223 0.035 0.000 2.307 97 L HA 0.570 4.892 4.340 -0.031 0.000 0.282 97 L C -0.072 176.869 176.870 0.118 0.000 1.051 97 L CA -0.832 54.047 54.840 0.064 0.000 0.804 97 L CB 1.015 43.115 42.059 0.069 0.000 1.197 97 L HN 0.691 nan 8.230 nan 0.000 0.431 98 N N 3.574 122.360 118.700 0.143 0.000 2.310 98 N HA 0.579 5.301 4.740 -0.031 0.000 0.292 98 N C -1.232 174.432 175.510 0.255 0.000 1.049 98 N CA -0.294 52.844 53.050 0.147 0.000 0.849 98 N CB 2.708 41.228 38.487 0.055 0.000 1.532 98 N HN 0.373 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.940 119.950 -0.016 0.000 2.286 99 F HA 0.000 4.508 4.527 -0.031 0.000 0.279 99 F CA 0.000 57.991 58.000 -0.015 0.000 1.383 99 F CB 0.000 38.984 39.000 -0.026 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574