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 3bc4_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNVIGRNLL 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 0.000 177.302 177.300 0.003 0.000 1.155 1 P CA 0.000 63.112 63.100 0.020 0.000 0.800 1 P CB 0.000 31.712 31.700 0.020 0.000 0.726 2 Q N 1.069 120.880 119.800 0.019 0.000 2.333 2 Q HA 0.659 4.992 4.340 -0.011 0.000 0.268 2 Q C -1.242 174.776 176.000 0.031 0.000 1.007 2 Q CA -0.641 55.175 55.803 0.021 0.000 0.810 2 Q CB 1.035 29.790 28.738 0.030 0.000 1.264 2 Q HN 0.421 nan 8.270 nan 0.000 0.452 3 I N 4.085 124.670 120.570 0.025 0.000 2.362 3 I HA 0.283 4.446 4.170 -0.011 0.000 0.289 3 I C 0.458 176.596 176.117 0.036 0.000 0.994 3 I CA -0.751 60.569 61.300 0.033 0.000 1.158 3 I CB 1.766 39.777 38.000 0.017 0.000 1.315 3 I HN 0.682 nan 8.210 nan 0.000 0.451 4 T N 3.515 118.111 114.554 0.070 0.000 2.847 4 T HA 0.528 4.872 4.350 -0.011 0.000 0.279 4 T C 0.360 175.073 174.700 0.021 0.000 0.984 4 T CA -0.620 61.518 62.100 0.063 0.000 0.988 4 T CB 1.526 70.524 68.868 0.217 0.000 1.040 4 T HN 0.490 nan 8.240 nan 0.000 0.528 5 L N -0.192 120.958 121.223 -0.122 0.000 3.168 5 L HA 0.330 4.663 4.340 -0.011 0.000 0.277 5 L C 0.993 177.769 176.870 -0.156 0.000 1.245 5 L CA -0.606 54.156 54.840 -0.131 0.000 1.035 5 L CB -0.152 41.803 42.059 -0.174 0.000 1.399 5 L HN 0.763 nan 8.230 nan 0.000 0.580 6 W N 1.176 122.469 121.300 -0.011 0.000 2.342 6 W HA -0.139 4.527 4.660 0.011 0.000 0.297 6 W C 1.697 178.210 176.519 -0.010 0.000 1.213 6 W CA 1.196 58.534 57.345 -0.011 0.000 1.251 6 W CB -0.175 29.280 29.460 -0.008 0.000 1.136 6 W HN 0.303 nan 8.180 nan 0.000 0.526 7 Q N 0.726 120.649 119.800 0.205 0.000 2.378 7 Q HA 0.502 4.836 4.340 -0.011 0.000 0.276 7 Q C -0.122 175.913 176.000 0.059 0.000 1.083 7 Q CA -1.013 54.858 55.803 0.113 0.000 0.856 7 Q CB 0.481 29.281 28.738 0.103 0.000 1.383 7 Q HN 0.094 nan 8.270 nan 0.000 0.458 8 R N 1.937 122.460 120.500 0.038 0.000 2.522 8 R HA 0.161 4.495 4.340 -0.011 0.000 0.284 8 R C -2.001 174.312 176.300 0.021 0.000 1.032 8 R CA -1.217 54.895 56.100 0.020 0.000 1.049 8 R CB 0.474 30.782 30.300 0.014 0.000 0.956 8 R HN 0.543 nan 8.270 nan 0.000 0.422 9 P HA 0.107 nan 4.420 nan 0.000 0.237 9 P C -0.536 176.770 177.300 0.011 0.000 1.788 9 P CA 0.019 63.127 63.100 0.013 0.000 1.061 9 P CB 0.027 31.729 31.700 0.004 0.000 1.967 10 L N 2.611 123.843 121.223 0.014 0.000 2.331 10 L HA 0.377 4.710 4.340 -0.011 0.000 0.278 10 L C 0.907 177.785 176.870 0.013 0.000 1.106 10 L CA -0.493 54.354 54.840 0.012 0.000 0.824 10 L CB 1.102 43.169 42.059 0.012 0.000 1.142 10 L HN 0.124 nan 8.230 nan 0.000 0.443 11 V N -0.736 119.184 119.914 0.011 0.000 3.102 11 V HA 0.606 4.719 4.120 -0.011 0.000 0.312 11 V C -0.120 175.980 176.094 0.011 0.000 1.135 11 V CA -0.699 61.609 62.300 0.013 0.000 1.022 11 V CB 1.836 33.667 31.823 0.014 0.000 1.056 11 V HN 0.604 nan 8.190 nan 0.000 0.436 12 T N 4.360 118.922 114.554 0.013 0.000 2.856 12 T HA 0.662 5.005 4.350 -0.011 0.000 0.292 12 T C -0.039 174.668 174.700 0.013 0.000 0.980 12 T CA -0.099 62.007 62.100 0.011 0.000 1.091 12 T CB 0.578 69.452 68.868 0.010 0.000 0.936 12 T HN 0.889 nan 8.240 nan 0.000 0.503 13 I N -0.261 120.314 120.570 0.008 0.000 2.646 13 I HA 0.640 4.804 4.170 -0.011 0.000 0.299 13 I C -0.638 175.481 176.117 0.004 0.000 1.036 13 I CA -1.174 60.131 61.300 0.009 0.000 1.074 13 I CB 2.016 40.019 38.000 0.006 0.000 1.258 13 I HN 0.306 nan 8.210 nan 0.000 0.430 14 K N 6.070 126.473 120.400 0.006 0.000 2.211 14 K HA 0.706 5.019 4.320 -0.011 0.000 0.275 14 K C -1.076 175.521 176.600 -0.005 0.000 1.024 14 K CA -0.596 55.691 56.287 -0.000 0.000 0.887 14 K CB 2.189 34.691 32.500 0.002 0.000 1.084 14 K HN 0.671 nan 8.250 nan 0.000 0.463 15 I N -0.055 120.506 120.570 -0.015 0.000 2.731 15 I HA 0.163 4.327 4.170 -0.011 0.000 0.289 15 I C 0.080 176.174 176.117 -0.038 0.000 1.399 15 I CA 0.028 61.313 61.300 -0.025 0.000 1.048 15 I CB 1.785 39.768 38.000 -0.029 0.000 1.345 15 I HN 0.821 nan 8.210 nan 0.000 0.425 16 G N 4.670 113.442 108.800 -0.046 0.000 2.321 16 G HA2 -0.107 3.847 3.960 -0.011 0.000 0.287 16 G HA3 -0.107 3.847 3.960 -0.011 0.000 0.287 16 G C 1.065 175.941 174.900 -0.040 0.000 1.018 16 G CA 0.767 45.833 45.100 -0.057 0.000 0.855 16 G HN 2.197 nan 8.290 nan 0.000 0.507 17 G N -2.136 106.648 108.800 -0.027 0.000 2.168 17 G HA2 -0.180 3.774 3.960 -0.011 0.000 0.263 17 G HA3 -0.180 3.774 3.960 -0.011 0.000 0.263 17 G C 0.226 175.114 174.900 -0.019 0.000 0.977 17 G CA 1.427 46.515 45.100 -0.020 0.000 0.659 17 G HN 1.491 nan 8.290 nan 0.000 0.533 18 Q N -1.042 118.745 119.800 -0.023 0.000 2.496 18 Q HA 0.797 5.131 4.340 -0.011 0.000 0.286 18 Q C -0.495 175.496 176.000 -0.016 0.000 1.103 18 Q CA -1.119 54.672 55.803 -0.020 0.000 0.813 18 Q CB 1.889 30.612 28.738 -0.025 0.000 1.444 18 Q HN 0.225 nan 8.270 nan 0.000 0.443 19 L N 1.376 122.592 121.223 -0.012 0.000 2.296 19 L HA 0.568 4.901 4.340 -0.011 0.000 0.286 19 L C -0.303 176.561 176.870 -0.010 0.000 1.023 19 L CA -0.672 54.163 54.840 -0.008 0.000 0.812 19 L CB 0.912 42.968 42.059 -0.005 0.000 1.223 19 L HN 0.397 nan 8.230 nan 0.000 0.421 20 K N 2.261 122.656 120.400 -0.008 0.000 2.395 20 K HA 0.523 4.837 4.320 -0.011 0.000 0.245 20 K C -1.173 175.425 176.600 -0.003 0.000 1.017 20 K CA -0.879 55.403 56.287 -0.008 0.000 0.852 20 K CB 2.844 35.337 32.500 -0.013 0.000 1.311 20 K HN 0.434 nan 8.250 nan 0.000 0.452 21 E N 0.229 120.428 120.200 -0.002 0.000 2.183 21 E HA 0.594 4.938 4.350 -0.011 0.000 0.271 21 E C -1.623 174.977 176.600 0.001 0.000 0.919 21 E CA -0.600 55.800 56.400 0.001 0.000 0.781 21 E CB 1.654 31.355 29.700 0.002 0.000 1.140 21 E HN 0.647 nan 8.360 nan 0.000 0.402 22 A N 3.621 126.443 122.820 0.003 0.000 2.572 22 A HA 0.538 4.852 4.320 -0.011 0.000 0.295 22 A C -1.843 175.744 177.584 0.004 0.000 1.072 22 A CA -0.746 51.293 52.037 0.003 0.000 0.691 22 A CB 1.194 20.196 19.000 0.003 0.000 1.291 22 A HN 0.585 nan 8.150 nan 0.000 0.404 23 L N 1.576 122.800 121.223 0.003 0.000 2.292 23 L HA 0.524 4.857 4.340 -0.011 0.000 0.284 23 L C -0.622 176.249 176.870 0.001 0.000 1.065 23 L CA -0.285 54.556 54.840 0.002 0.000 0.806 23 L CB 0.872 42.932 42.059 0.001 0.000 1.175 23 L HN 0.601 nan 8.230 nan 0.000 0.431 24 L N 4.935 126.158 121.223 -0.000 0.000 2.407 24 L HA 0.245 4.578 4.340 -0.011 0.000 0.282 24 L C -0.411 176.456 176.870 -0.005 0.000 1.110 24 L CA -0.021 54.817 54.840 -0.003 0.000 0.863 24 L CB 0.085 42.140 42.059 -0.006 0.000 1.207 24 L HN 0.560 nan 8.230 nan 0.000 0.454 25 D N 2.192 122.590 120.400 -0.003 0.000 2.462 25 D HA 0.083 4.717 4.640 -0.011 0.000 0.249 25 D C 1.295 177.593 176.300 -0.003 0.000 1.117 25 D CA -0.375 53.622 54.000 -0.004 0.000 0.900 25 D CB 1.371 42.169 40.800 -0.002 0.000 1.039 25 D HN 0.568 nan 8.370 nan 0.000 0.516 26 T N -0.311 114.240 114.554 -0.005 0.000 3.025 26 T HA -0.016 4.328 4.350 -0.011 0.000 0.270 26 T C 1.653 176.353 174.700 -0.001 0.000 1.126 26 T CA 0.748 62.847 62.100 -0.002 0.000 1.105 26 T CB 0.046 68.914 68.868 -0.001 0.000 0.884 26 T HN 0.289 nan 8.240 nan 0.000 0.522 27 G N 0.470 109.267 108.800 -0.005 0.000 2.985 27 G HA2 0.511 4.464 3.960 -0.011 0.000 0.209 27 G HA3 0.511 4.464 3.960 -0.011 0.000 0.209 27 G C 0.431 175.331 174.900 -0.001 0.000 1.165 27 G CA 0.031 45.128 45.100 -0.005 0.000 0.776 27 G HN 0.819 nan 8.290 nan 0.000 0.541 28 A N 0.383 123.205 122.820 0.002 0.000 2.292 28 A HA 0.546 4.860 4.320 -0.011 0.000 0.319 28 A C 0.650 178.241 177.584 0.012 0.000 1.206 28 A CA -0.502 51.540 52.037 0.007 0.000 0.835 28 A CB 0.953 19.958 19.000 0.008 0.000 1.164 28 A HN 0.050 nan 8.150 nan 0.000 0.505 29 D N 0.840 121.249 120.400 0.016 0.000 2.149 29 D HA -0.030 4.603 4.640 -0.011 0.000 0.201 29 D C -0.112 176.202 176.300 0.023 0.000 0.972 29 D CA 1.385 55.397 54.000 0.020 0.000 0.835 29 D CB 0.244 41.058 40.800 0.024 0.000 0.966 29 D HN 0.611 nan 8.370 nan 0.000 0.476 30 D N -0.153 120.263 120.400 0.026 0.000 2.374 30 D HA 0.243 4.877 4.640 -0.011 0.000 0.239 30 D C -0.338 175.979 176.300 0.027 0.000 0.991 30 D CA -0.287 53.731 54.000 0.030 0.000 0.960 30 D CB 1.701 42.524 40.800 0.038 0.000 1.284 30 D HN -0.273 nan 8.370 nan 0.000 0.512 31 T N 0.709 115.281 114.554 0.031 0.000 2.743 31 T HA 0.425 4.769 4.350 -0.011 0.000 0.293 31 T C -0.160 174.559 174.700 0.032 0.000 0.945 31 T CA -0.431 61.685 62.100 0.028 0.000 1.030 31 T CB 0.640 69.525 68.868 0.028 0.000 0.912 31 T HN 0.041 nan 8.240 nan 0.000 0.483 32 V N 5.777 125.706 119.914 0.024 0.000 2.577 32 V HA 0.592 4.705 4.120 -0.011 0.000 0.303 32 V C -0.467 175.635 176.094 0.014 0.000 1.042 32 V CA -0.857 61.457 62.300 0.024 0.000 0.872 32 V CB 1.568 33.406 31.823 0.024 0.000 0.998 32 V HN 0.721 nan 8.190 nan 0.000 0.423 33 L N 3.096 124.325 121.223 0.010 0.000 2.371 33 L HA 0.590 4.923 4.340 -0.011 0.000 0.262 33 L C 0.323 177.187 176.870 -0.010 0.000 1.006 33 L CA -0.907 53.931 54.840 -0.003 0.000 0.818 33 L CB 2.394 44.447 42.059 -0.011 0.000 1.354 33 L HN 0.840 nan 8.230 nan 0.000 0.415 34 E N 0.255 120.446 120.200 -0.015 0.000 2.458 34 E HA -0.043 4.301 4.350 -0.011 0.000 0.264 34 E C -0.444 176.136 176.600 -0.034 0.000 1.097 34 E CA -0.575 55.813 56.400 -0.021 0.000 0.973 34 E CB 0.524 30.212 29.700 -0.019 0.000 0.963 34 E HN 0.378 nan 8.360 nan 0.000 0.451 35 E N 1.834 122.011 120.200 -0.037 0.000 2.608 35 E HA -0.019 4.324 4.350 -0.011 0.000 0.259 35 E C -0.357 176.208 176.600 -0.059 0.000 0.951 35 E CA 0.872 57.242 56.400 -0.051 0.000 0.945 35 E CB 0.149 29.822 29.700 -0.046 0.000 0.916 35 E HN 0.559 nan 8.360 nan 0.000 0.477 36 M N 1.077 120.627 119.600 -0.083 0.000 2.790 36 M HA 0.361 4.835 4.480 -0.011 0.000 0.272 36 M C -1.106 175.110 176.300 -0.141 0.000 1.168 36 M CA -0.889 54.353 55.300 -0.097 0.000 0.829 36 M CB 1.590 34.131 32.600 -0.097 0.000 1.675 36 M HN 0.210 nan 8.290 nan 0.000 0.505 37 S N 1.351 116.974 115.700 -0.129 0.000 2.457 37 S HA 0.810 5.274 4.470 -0.011 0.000 0.289 37 S C -1.038 173.428 174.600 -0.224 0.000 1.163 37 S CA -0.605 57.506 58.200 -0.148 0.000 1.078 37 S CB 0.319 63.477 63.200 -0.069 0.000 0.987 37 S HN 0.599 nan 8.310 nan 0.000 0.482 38 L N 5.348 126.337 121.223 -0.391 0.000 2.350 38 L HA 0.647 4.981 4.340 -0.011 0.000 0.260 38 L C -2.100 174.644 176.870 -0.210 0.000 1.015 38 L CA -2.278 52.300 54.840 -0.436 0.000 0.821 38 L CB 2.289 43.837 42.059 -0.852 0.000 1.370 38 L HN 0.514 nan 8.230 nan 0.000 0.416 39 P HA 0.520 nan 4.420 nan 0.000 0.279 39 P C -0.234 177.207 177.300 0.234 0.000 1.252 39 P CA 0.053 63.206 63.100 0.089 0.000 0.811 39 P CB 1.501 33.232 31.700 0.050 0.000 1.035 40 G N 0.144 109.085 108.800 0.235 0.000 2.541 40 G HA2 -0.077 3.877 3.960 -0.011 0.000 0.686 40 G HA3 -0.077 3.877 3.960 -0.011 0.000 0.686 40 G C -1.111 173.937 174.900 0.246 0.000 1.286 40 G CA -0.859 44.379 45.100 0.230 0.000 0.894 40 G HN 0.813 nan 8.290 nan 0.000 0.575 41 R N 0.628 121.192 120.500 0.108 0.000 2.234 41 R HA 0.475 4.809 4.340 -0.011 0.000 0.324 41 R C 0.676 176.931 176.300 -0.074 0.000 1.054 41 R CA -0.648 55.433 56.100 -0.033 0.000 0.912 41 R CB 0.237 30.484 30.300 -0.088 0.000 1.030 41 R HN 0.770 nan 8.270 nan 0.000 0.455 42 W N 4.226 125.377 121.300 -0.248 0.000 2.576 42 W HA 0.497 5.150 4.660 -0.010 0.000 0.360 42 W C -1.344 175.023 176.519 -0.254 0.000 1.109 42 W CA -1.216 55.855 57.345 -0.455 0.000 1.237 42 W CB 0.467 29.337 29.460 -0.984 0.000 1.369 42 W HN 0.498 nan 8.180 nan 0.000 0.609 43 K N 1.349 121.785 120.400 0.060 0.000 2.426 43 K HA 0.548 4.862 4.320 -0.011 0.000 0.251 43 K C -2.847 173.910 176.600 0.261 0.000 0.941 43 K CA -1.933 54.368 56.287 0.024 0.000 0.808 43 K CB 2.319 34.782 32.500 -0.062 0.000 1.265 43 K HN 0.056 nan 8.250 nan 0.000 0.432 44 P HA 0.044 nan 4.420 nan 0.000 0.271 44 P C -1.309 176.042 177.300 0.085 0.000 1.218 44 P CA -0.164 63.061 63.100 0.209 0.000 0.780 44 P CB 0.833 32.645 31.700 0.187 0.000 0.901 45 K N 2.704 123.139 120.400 0.058 0.000 2.482 45 K HA 0.415 4.728 4.320 -0.011 0.000 0.251 45 K C -0.694 175.917 176.600 0.018 0.000 0.936 45 K CA -0.754 55.548 56.287 0.026 0.000 0.791 45 K CB 1.154 33.676 32.500 0.036 0.000 1.213 45 K HN 0.316 nan 8.250 nan 0.000 0.428 46 M N 6.127 125.712 119.600 -0.024 0.000 2.144 46 M HA 0.364 4.837 4.480 -0.011 0.000 0.356 46 M C 0.002 176.361 176.300 0.098 0.000 1.217 46 M CA -0.559 54.726 55.300 -0.024 0.000 1.087 46 M CB 0.027 32.466 32.600 -0.269 0.000 1.609 46 M HN 0.563 nan 8.290 nan 0.000 0.467 47 I N -1.056 119.647 120.570 0.222 0.000 2.892 47 I HA 1.021 5.185 4.170 -0.011 0.000 0.306 47 I C 0.538 176.827 176.117 0.287 0.000 1.078 47 I CA -0.468 60.976 61.300 0.239 0.000 1.032 47 I CB 2.280 40.353 38.000 0.122 0.000 1.229 47 I HN 0.782 nan 8.210 nan 0.000 0.435 48 G N 2.399 111.296 108.800 0.161 0.000 2.936 48 G HA2 0.260 4.213 3.960 -0.011 0.000 0.237 48 G HA3 0.260 4.213 3.960 -0.011 0.000 0.237 48 G C 0.664 175.457 174.900 -0.179 0.000 1.403 48 G CA 0.362 45.449 45.100 -0.022 0.000 1.011 48 G HN 2.191 nan 8.290 nan 0.000 0.568 49 G N -0.846 107.546 108.800 -0.680 0.000 2.391 49 G HA2 -0.073 3.881 3.960 -0.011 0.000 0.204 49 G HA3 -0.073 3.881 3.960 -0.011 0.000 0.204 49 G C 0.509 175.084 174.900 -0.542 0.000 1.012 49 G CA 0.454 44.967 45.100 -0.979 0.000 0.651 49 G HN 1.534 nan 8.290 nan 0.000 0.494 50 I N 2.318 122.701 120.570 -0.311 0.000 2.241 50 I HA 0.478 4.641 4.170 -0.011 0.000 0.294 50 I C 1.501 177.510 176.117 -0.179 0.000 1.145 50 I CA 0.905 62.091 61.300 -0.191 0.000 1.261 50 I CB 0.157 38.089 38.000 -0.114 0.000 1.475 50 I HN 0.860 nan 8.210 nan 0.000 0.533 51 G N 3.765 112.455 108.800 -0.185 0.000 2.201 51 G HA2 -0.015 3.939 3.960 -0.011 0.000 0.212 51 G HA3 -0.015 3.939 3.960 -0.011 0.000 0.212 51 G C 0.334 175.145 174.900 -0.149 0.000 0.994 51 G CA -0.325 44.696 45.100 -0.132 0.000 0.644 51 G HN 1.192 nan 8.290 nan 0.000 0.508 52 G N -1.485 107.144 108.800 -0.285 0.000 2.369 52 G HA2 0.544 4.498 3.960 -0.011 0.000 0.293 52 G HA3 0.544 4.498 3.960 -0.011 0.000 0.293 52 G C -1.134 173.494 174.900 -0.454 0.000 1.301 52 G CA -0.225 44.721 45.100 -0.256 0.000 0.913 52 G HN 0.997 nan 8.290 nan 0.000 0.540 53 F N -0.100 119.853 119.950 0.005 0.000 2.603 53 F HA 0.797 5.317 4.527 -0.011 0.000 0.317 53 F C 0.689 176.492 175.800 0.005 0.000 1.066 53 F CA -0.899 57.104 58.000 0.006 0.000 0.941 53 F CB 2.219 41.223 39.000 0.008 0.000 1.291 53 F HN 0.633 nan 8.300 nan 0.000 0.472 54 I N -0.548 120.148 120.570 0.210 0.000 2.693 54 I HA 0.587 4.751 4.170 -0.011 0.000 0.303 54 I C -1.078 175.105 176.117 0.109 0.000 1.025 54 I CA -0.960 60.413 61.300 0.122 0.000 1.086 54 I CB 2.160 40.202 38.000 0.068 0.000 1.268 54 I HN 0.501 nan 8.210 nan 0.000 0.440 55 K N 4.783 125.223 120.400 0.067 0.000 2.183 55 K HA 0.648 4.961 4.320 -0.011 0.000 0.274 55 K C -0.900 175.714 176.600 0.023 0.000 1.009 55 K CA -0.536 55.777 56.287 0.043 0.000 0.888 55 K CB 1.615 34.136 32.500 0.035 0.000 1.078 55 K HN 0.699 nan 8.250 nan 0.000 0.459 56 V N 0.810 120.736 119.914 0.020 0.000 3.141 56 V HA 0.621 4.734 4.120 -0.011 0.000 0.312 56 V C -0.848 175.232 176.094 -0.023 0.000 1.157 56 V CA -1.324 60.973 62.300 -0.005 0.000 1.041 56 V CB 1.707 33.541 31.823 0.020 0.000 1.071 56 V HN 0.746 nan 8.190 nan 0.000 0.441 57 R N 1.352 121.800 120.500 -0.087 0.000 2.294 57 R HA 0.456 4.790 4.340 -0.011 0.000 0.319 57 R C -0.578 175.699 176.300 -0.038 0.000 0.984 57 R CA -0.409 55.600 56.100 -0.151 0.000 0.861 57 R CB 1.624 31.566 30.300 -0.596 0.000 1.104 57 R HN 0.877 nan 8.270 nan 0.000 0.451 58 Q N 3.500 123.298 119.800 -0.004 0.000 2.322 58 Q HA 0.158 4.492 4.340 -0.011 0.000 0.256 58 Q C -1.405 174.566 176.000 -0.049 0.000 0.960 58 Q CA -0.308 55.512 55.803 0.029 0.000 0.934 58 Q CB 0.582 29.347 28.738 0.045 0.000 1.200 58 Q HN 0.501 nan 8.270 nan 0.000 0.435 59 Y N 2.768 123.130 120.300 0.104 0.000 2.335 59 Y HA 0.313 4.856 4.550 -0.012 0.000 0.338 59 Y C -0.103 175.839 175.900 0.070 0.000 0.977 59 Y CA -0.775 57.389 58.100 0.106 0.000 1.114 59 Y CB 1.387 39.894 38.460 0.080 0.000 1.182 59 Y HN 0.587 nan 8.280 nan 0.000 0.463 60 D N 2.232 122.746 120.400 0.190 0.000 2.326 60 D HA 0.146 4.780 4.640 -0.011 0.000 0.251 60 D C -0.198 176.170 176.300 0.113 0.000 1.023 60 D CA -0.302 53.770 54.000 0.121 0.000 0.966 60 D CB 1.043 41.889 40.800 0.076 0.000 1.156 60 D HN 0.469 nan 8.370 nan 0.000 0.494 61 Q N 0.000 119.848 119.800 0.079 0.000 2.435 61 Q HA -0.174 4.160 4.340 -0.011 0.000 0.312 61 Q C -0.428 175.609 176.000 0.063 0.000 1.333 61 Q CA 0.674 56.514 55.803 0.062 0.000 0.883 61 Q CB -1.187 27.583 28.738 0.054 0.000 1.170 61 Q HN 0.393 nan 8.270 nan 0.000 0.443 62 I N 0.764 121.373 120.570 0.065 0.000 2.396 62 I HA 0.268 4.432 4.170 -0.011 0.000 0.292 62 I C 0.834 176.967 176.117 0.028 0.000 0.999 62 I CA -0.956 60.370 61.300 0.043 0.000 1.310 62 I CB 1.047 39.069 38.000 0.037 0.000 1.404 62 I HN 0.219 nan 8.210 nan 0.000 0.496 63 L N 7.502 128.735 121.223 0.016 0.000 2.292 63 L HA 0.564 4.898 4.340 -0.011 0.000 0.284 63 L C -0.585 176.290 176.870 0.008 0.000 1.065 63 L CA 0.184 55.032 54.840 0.014 0.000 0.806 63 L CB 0.938 43.004 42.059 0.011 0.000 1.175 63 L HN 0.552 nan 8.230 nan 0.000 0.431 64 I N 3.810 124.389 120.570 0.014 0.000 2.828 64 I HA 0.454 4.618 4.170 -0.011 0.000 0.302 64 I C -1.333 174.797 176.117 0.022 0.000 1.101 64 I CA -0.556 60.752 61.300 0.013 0.000 1.031 64 I CB 2.086 40.095 38.000 0.014 0.000 1.231 64 I HN 0.745 nan 8.210 nan 0.000 0.427 65 E N 6.988 127.201 120.200 0.022 0.000 2.241 65 E HA 0.472 4.815 4.350 -0.011 0.000 0.263 65 E C -1.775 174.849 176.600 0.041 0.000 0.882 65 E CA -0.580 55.840 56.400 0.034 0.000 0.769 65 E CB 1.744 31.457 29.700 0.022 0.000 1.185 65 E HN 0.511 nan 8.360 nan 0.000 0.415 66 I N 4.553 125.161 120.570 0.064 0.000 2.382 66 I HA 0.185 4.349 4.170 -0.011 0.000 0.286 66 I C 0.089 176.263 176.117 0.096 0.000 1.002 66 I CA -0.640 60.696 61.300 0.060 0.000 1.135 66 I CB 1.361 39.385 38.000 0.040 0.000 1.288 66 I HN 0.814 nan 8.210 nan 0.000 0.448 67 C N 5.266 124.611 119.300 0.076 0.000 4.331 67 C HA -0.190 4.264 4.460 -0.011 0.000 0.293 67 C C 1.521 176.600 174.990 0.149 0.000 1.436 67 C CA 0.784 59.861 59.018 0.099 0.000 1.993 67 C CB -2.366 25.430 27.740 0.093 0.000 1.266 67 C HN 1.287 nan 8.230 nan 0.000 0.795 68 G N -1.063 107.797 108.800 0.099 0.000 2.143 68 G HA2 -0.224 3.729 3.960 -0.011 0.000 0.249 68 G HA3 -0.224 3.729 3.960 -0.011 0.000 0.249 68 G C -0.171 174.721 174.900 -0.014 0.000 0.981 68 G CA 0.505 45.627 45.100 0.037 0.000 0.665 68 G HN 0.875 nan 8.290 nan 0.000 0.528 69 H N 0.495 119.569 119.070 0.006 0.000 2.476 69 H HA 0.403 4.959 4.556 0.000 0.000 0.328 69 H C 0.186 175.518 175.328 0.006 0.000 1.073 69 H CA -0.457 55.595 56.048 0.006 0.000 1.229 69 H CB 1.317 31.084 29.762 0.007 0.000 1.432 69 H HN 0.188 nan 8.280 nan 0.000 0.477 70 K N 1.468 121.915 120.400 0.078 0.000 2.118 70 K HA 0.669 4.983 4.320 -0.011 0.000 0.264 70 K C -0.611 176.025 176.600 0.060 0.000 1.000 70 K CA -0.535 55.783 56.287 0.052 0.000 0.929 70 K CB 1.526 34.038 32.500 0.021 0.000 1.021 70 K HN 0.653 nan 8.250 nan 0.000 0.463 71 A N 2.174 125.021 122.820 0.044 0.000 2.606 71 A HA 0.651 4.965 4.320 -0.011 0.000 0.293 71 A C -1.446 176.156 177.584 0.031 0.000 1.082 71 A CA -0.747 51.314 52.037 0.040 0.000 0.685 71 A CB 0.964 19.989 19.000 0.041 0.000 1.284 71 A HN 0.624 nan 8.150 nan 0.000 0.408 72 I N 0.776 121.365 120.570 0.030 0.000 2.465 72 I HA 0.713 4.877 4.170 -0.011 0.000 0.291 72 I C 0.569 176.706 176.117 0.033 0.000 1.014 72 I CA -0.091 61.227 61.300 0.030 0.000 1.093 72 I CB 2.317 40.334 38.000 0.028 0.000 1.267 72 I HN 1.060 nan 8.210 nan 0.000 0.431 73 G N 3.014 111.837 108.800 0.038 0.000 2.428 73 G HA2 0.292 4.246 3.960 -0.011 0.000 0.304 73 G HA3 0.292 4.246 3.960 -0.011 0.000 0.304 73 G C -1.382 173.551 174.900 0.055 0.000 1.303 73 G CA -0.518 44.607 45.100 0.042 0.000 0.825 73 G HN 0.328 nan 8.290 nan 0.000 0.484 74 T N 0.442 115.031 114.554 0.058 0.000 2.832 74 T HA 0.515 4.859 4.350 -0.011 0.000 0.296 74 T C -0.162 174.585 174.700 0.078 0.000 0.968 74 T CA -0.001 62.145 62.100 0.077 0.000 1.107 74 T CB 1.235 70.143 68.868 0.067 0.000 0.916 74 T HN 0.538 nan 8.240 nan 0.000 0.517 75 V N 5.499 125.478 119.914 0.109 0.000 2.409 75 V HA 0.405 4.518 4.120 -0.011 0.000 0.291 75 V C -0.093 176.087 176.094 0.143 0.000 1.020 75 V CA -0.893 61.464 62.300 0.095 0.000 0.848 75 V CB 1.474 33.333 31.823 0.060 0.000 0.990 75 V HN 0.723 nan 8.190 nan 0.000 0.430 76 L N 5.294 126.577 121.223 0.100 0.000 2.292 76 L HA 0.630 4.964 4.340 -0.011 0.000 0.284 76 L C -0.494 176.427 176.870 0.084 0.000 1.065 76 L CA -0.568 54.332 54.840 0.101 0.000 0.806 76 L CB 1.532 43.631 42.059 0.066 0.000 1.175 76 L HN 0.334 nan 8.230 nan 0.000 0.431 77 V N 2.381 122.355 119.914 0.099 0.000 2.540 77 V HA 0.946 5.059 4.120 -0.011 0.000 0.302 77 V C 0.369 176.461 176.094 -0.004 0.000 1.035 77 V CA -0.138 62.190 62.300 0.047 0.000 0.873 77 V CB 1.397 33.265 31.823 0.075 0.000 0.992 77 V HN 1.032 nan 8.190 nan 0.000 0.428 78 G N 5.130 113.919 108.800 -0.018 0.000 2.336 78 G HA2 0.297 4.251 3.960 -0.011 0.000 0.286 78 G HA3 0.297 4.251 3.960 -0.011 0.000 0.286 78 G C -2.959 171.929 174.900 -0.019 0.000 1.269 78 G CA -0.346 44.735 45.100 -0.032 0.000 0.873 78 G HN 0.401 nan 8.290 nan 0.000 0.494 79 P HA 0.137 nan 4.420 nan 0.000 0.262 79 P C 0.419 177.718 177.300 -0.002 0.000 1.647 79 P CA 0.559 63.654 63.100 -0.008 0.000 0.865 79 P CB -0.573 31.125 31.700 -0.005 0.000 1.834 80 T N 1.916 116.469 114.554 -0.001 0.000 2.884 80 T HA 0.219 4.562 4.350 -0.011 0.000 0.298 80 T C -0.997 173.703 174.700 -0.001 0.000 0.998 80 T CA -1.595 60.507 62.100 0.003 0.000 1.124 80 T CB 0.561 69.433 68.868 0.006 0.000 0.931 80 T HN 0.078 nan 8.240 nan 0.000 0.531 81 P HA 0.121 nan 4.420 nan 0.000 0.241 81 P C -0.146 177.152 177.300 -0.002 0.000 1.191 81 P CA 0.347 63.446 63.100 -0.002 0.000 0.771 81 P CB -0.147 31.552 31.700 -0.002 0.000 0.929 82 V N -2.944 116.969 119.914 -0.001 0.000 2.612 82 V HA 0.505 4.619 4.120 -0.011 0.000 0.301 82 V C -0.997 175.097 176.094 0.000 0.000 1.059 82 V CA -1.307 60.993 62.300 -0.001 0.000 0.886 82 V CB 1.524 33.346 31.823 -0.001 0.000 1.007 82 V HN -0.240 nan 8.190 nan 0.000 0.426 83 N N 3.514 122.214 118.700 -0.000 0.000 2.411 83 N HA 0.557 5.291 4.740 -0.011 0.000 0.259 83 N C -0.223 175.289 175.510 0.002 0.000 1.103 83 N CA 0.017 53.068 53.050 0.000 0.000 0.954 83 N CB 1.617 40.102 38.487 -0.002 0.000 1.085 83 N HN 1.093 nan 8.380 nan 0.000 0.485 84 V N 0.052 119.969 119.914 0.005 0.000 2.709 84 V HA 0.541 4.655 4.120 -0.011 0.000 0.308 84 V C -0.239 175.860 176.094 0.008 0.000 1.062 84 V CA -1.067 61.237 62.300 0.005 0.000 0.901 84 V CB 2.018 33.844 31.823 0.005 0.000 1.003 84 V HN 0.230 nan 8.190 nan 0.000 0.425 85 I N 4.445 125.019 120.570 0.007 0.000 2.308 85 I HA 0.553 4.716 4.170 -0.011 0.000 0.293 85 I C 1.109 177.230 176.117 0.008 0.000 1.078 85 I CA 0.418 61.722 61.300 0.008 0.000 1.292 85 I CB 0.309 38.313 38.000 0.006 0.000 1.423 85 I HN 0.968 nan 8.210 nan 0.000 0.493 86 G N 5.787 114.594 108.800 0.012 0.000 2.535 86 G HA2 0.352 4.306 3.960 -0.011 0.000 0.303 86 G HA3 0.352 4.306 3.960 -0.011 0.000 0.303 86 G C 0.939 175.846 174.900 0.011 0.000 1.237 86 G CA -0.586 44.521 45.100 0.012 0.000 0.986 86 G HN 0.578 nan 8.290 nan 0.000 0.494 87 R N 0.143 120.650 120.500 0.011 0.000 2.170 87 R HA -0.168 4.166 4.340 -0.011 0.000 0.242 87 R C 2.396 178.704 176.300 0.013 0.000 1.145 87 R CA 1.564 57.670 56.100 0.010 0.000 0.984 87 R CB -0.209 30.098 30.300 0.011 0.000 0.869 87 R HN 0.722 nan 8.270 nan 0.000 0.455 88 N N 1.358 120.068 118.700 0.017 0.000 2.104 88 N HA -0.203 4.531 4.740 -0.011 0.000 0.190 88 N C 1.643 177.165 175.510 0.019 0.000 1.024 88 N CA 1.544 54.606 53.050 0.020 0.000 0.853 88 N CB -0.396 38.106 38.487 0.025 0.000 1.008 88 N HN 0.289 nan 8.380 nan 0.000 0.424 89 L N 0.041 121.275 121.223 0.018 0.000 2.375 89 L HA 0.184 4.518 4.340 -0.011 0.000 0.215 89 L C 2.501 179.378 176.870 0.011 0.000 1.108 89 L CA 0.018 54.869 54.840 0.018 0.000 0.830 89 L CB -0.148 41.922 42.059 0.020 0.000 0.959 89 L HN 0.041 nan 8.230 nan 0.000 0.457 90 L N -0.586 120.640 121.223 0.006 0.000 2.079 90 L HA -0.247 4.087 4.340 -0.011 0.000 0.210 90 L C 2.690 179.558 176.870 -0.004 0.000 1.081 90 L CA 1.773 56.611 54.840 -0.003 0.000 0.752 90 L CB -0.784 41.273 42.059 -0.004 0.000 0.896 90 L HN 0.286 nan 8.230 nan 0.000 0.433 91 T N -1.377 113.179 114.554 0.003 0.000 2.788 91 T HA -0.179 4.165 4.350 -0.011 0.000 0.268 91 T C 1.938 176.643 174.700 0.008 0.000 1.044 91 T CA 1.151 63.253 62.100 0.005 0.000 1.139 91 T CB 0.040 68.913 68.868 0.008 0.000 0.867 91 T HN 0.255 nan 8.240 nan 0.000 0.454 92 Q N 1.031 120.839 119.800 0.013 0.000 2.124 92 Q HA -0.023 4.311 4.340 -0.011 0.000 0.202 92 Q C 2.284 178.299 176.000 0.025 0.000 0.977 92 Q CA 1.340 57.155 55.803 0.021 0.000 0.850 92 Q CB -0.530 28.223 28.738 0.025 0.000 0.901 92 Q HN 0.852 nan 8.270 nan 0.000 0.429 93 I N -4.053 116.526 120.570 0.015 0.000 3.793 93 I HA 0.341 4.505 4.170 -0.011 0.000 0.315 93 I C 0.864 176.971 176.117 -0.017 0.000 1.275 93 I CA 0.596 61.905 61.300 0.015 0.000 1.214 93 I CB -0.200 37.790 38.000 -0.016 0.000 1.018 93 I HN 0.133 nan 8.210 nan 0.000 0.439 94 G N 1.443 110.237 108.800 -0.011 0.000 2.160 94 G HA2 -0.297 3.657 3.960 -0.011 0.000 0.244 94 G HA3 -0.297 3.657 3.960 -0.011 0.000 0.244 94 G C 0.199 175.076 174.900 -0.038 0.000 1.022 94 G CA 0.033 45.124 45.100 -0.015 0.000 0.741 94 G HN 0.600 nan 8.290 nan 0.000 0.508 95 C N 2.227 121.501 119.300 -0.043 0.000 2.576 95 C HA 0.789 5.243 4.460 -0.011 0.000 0.401 95 C C 1.185 176.161 174.990 -0.023 0.000 1.314 95 C CA 0.751 59.742 59.018 -0.045 0.000 1.855 95 C CB -0.526 27.186 27.740 -0.047 0.000 2.537 95 C HN 1.055 nan 8.230 nan 0.000 0.578 96 T N 4.716 119.259 114.554 -0.018 0.000 2.916 96 T HA 0.589 4.933 4.350 -0.011 0.000 0.292 96 T C -0.738 173.968 174.700 0.009 0.000 1.055 96 T CA -0.835 61.262 62.100 -0.005 0.000 1.009 96 T CB 1.023 69.884 68.868 -0.011 0.000 1.118 96 T HN 0.609 nan 8.240 nan 0.000 0.497 97 L N 2.413 123.653 121.223 0.029 0.000 2.276 97 L HA 0.487 4.820 4.340 -0.011 0.000 0.286 97 L C 0.153 177.072 176.870 0.082 0.000 1.061 97 L CA -0.680 54.205 54.840 0.075 0.000 0.807 97 L CB 0.556 42.683 42.059 0.113 0.000 1.177 97 L HN 0.662 nan 8.230 nan 0.000 0.429 98 N N 4.560 123.332 118.700 0.120 0.000 2.295 98 N HA 0.634 5.368 4.740 -0.011 0.000 0.293 98 N C -1.137 174.506 175.510 0.222 0.000 1.040 98 N CA -0.328 52.762 53.050 0.067 0.000 0.840 98 N CB 2.635 41.136 38.487 0.023 0.000 1.468 98 N HN 0.396 nan 8.380 nan 0.000 0.478 99 F N 0.000 119.938 119.950 -0.020 0.000 2.286 99 F HA 0.000 4.509 4.527 -0.030 0.000 0.279 99 F CA 0.000 57.988 58.000 -0.020 0.000 1.383 99 F CB 0.000 38.982 39.000 -0.029 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574