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 1vij_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMNLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.325 177.300 0.042 0.000 1.155 1 P CA 0.000 63.133 63.100 0.055 0.000 0.800 1 P CB 0.000 31.738 31.700 0.063 0.000 0.726 2 Q N 1.472 121.297 119.800 0.041 0.000 2.331 2 Q HA 0.555 4.895 4.340 0.001 0.000 0.257 2 Q C -0.324 175.703 176.000 0.044 0.000 0.957 2 Q CA 0.185 56.011 55.803 0.039 0.000 0.923 2 Q CB 1.033 29.796 28.738 0.041 0.000 1.212 2 Q HN 0.387 nan 8.270 nan 0.000 0.443 3 I N 2.605 123.196 120.570 0.036 0.000 2.362 3 I HA 0.358 4.529 4.170 0.001 0.000 0.289 3 I C 0.079 176.209 176.117 0.021 0.000 0.994 3 I CA -0.811 60.510 61.300 0.035 0.000 1.158 3 I CB 1.665 39.680 38.000 0.026 0.000 1.315 3 I HN 0.536 nan 8.210 nan 0.000 0.451 4 T N 3.716 118.294 114.554 0.040 0.000 2.928 4 T HA 0.511 4.861 4.350 0.001 0.000 0.284 4 T C 0.548 175.199 174.700 -0.081 0.000 1.008 4 T CA -0.812 61.284 62.100 -0.007 0.000 1.057 4 T CB 1.663 70.602 68.868 0.119 0.000 1.018 4 T HN 0.436 nan 8.240 nan 0.000 0.493 5 L N 0.395 121.445 121.223 -0.288 0.000 2.688 5 L HA 0.270 4.610 4.340 0.001 0.000 0.234 5 L C 1.169 177.824 176.870 -0.358 0.000 1.192 5 L CA -0.459 54.201 54.840 -0.300 0.000 0.984 5 L CB -0.637 41.243 42.059 -0.297 0.000 1.232 5 L HN 0.760 nan 8.230 nan 0.000 0.465 6 W N 0.547 121.845 121.300 -0.004 0.000 2.374 6 W HA -0.073 4.586 4.660 -0.000 0.000 0.288 6 W C 1.158 177.674 176.519 -0.004 0.000 1.218 6 W CA 0.280 57.623 57.345 -0.005 0.000 1.245 6 W CB 0.019 29.477 29.460 -0.002 0.000 1.126 6 W HN 0.210 nan 8.180 nan 0.000 0.545 7 Q N -0.429 119.473 119.800 0.171 0.000 2.413 7 Q HA 0.328 4.669 4.340 0.001 0.000 0.276 7 Q C -0.132 175.891 176.000 0.038 0.000 1.099 7 Q CA -1.058 54.803 55.803 0.097 0.000 0.814 7 Q CB 1.571 30.368 28.738 0.098 0.000 1.379 7 Q HN -0.184 nan 8.270 nan 0.000 0.436 8 R N 2.177 122.691 120.500 0.024 0.000 2.504 8 R HA 0.018 4.358 4.340 0.001 0.000 0.291 8 R C -2.053 174.252 176.300 0.007 0.000 0.974 8 R CA -0.742 55.361 56.100 0.005 0.000 1.077 8 R CB -0.253 30.051 30.300 0.007 0.000 0.926 8 R HN 0.341 nan 8.270 nan 0.000 0.407 9 P HA 0.103 nan 4.420 nan 0.000 0.244 9 P C -0.279 177.025 177.300 0.007 0.000 1.769 9 P CA 0.100 63.203 63.100 0.004 0.000 1.102 9 P CB 0.039 31.736 31.700 -0.005 0.000 1.937 10 L N 1.935 123.165 121.223 0.011 0.000 2.397 10 L HA 0.462 4.803 4.340 0.001 0.000 0.271 10 L C 0.722 177.601 176.870 0.014 0.000 1.148 10 L CA -0.349 54.497 54.840 0.010 0.000 0.825 10 L CB 1.152 43.217 42.059 0.010 0.000 1.117 10 L HN 0.063 nan 8.230 nan 0.000 0.456 11 V N 0.909 120.831 119.914 0.013 0.000 3.181 11 V HA 0.502 4.622 4.120 0.001 0.000 0.308 11 V C -0.246 175.857 176.094 0.014 0.000 1.214 11 V CA -0.430 61.881 62.300 0.018 0.000 1.053 11 V CB 2.982 34.819 31.823 0.023 0.000 1.069 11 V HN 0.921 nan 8.190 nan 0.000 0.441 12 T N 1.544 116.106 114.554 0.014 0.000 2.929 12 T HA 0.812 5.163 4.350 0.001 0.000 0.284 12 T C -0.638 174.068 174.700 0.009 0.000 1.014 12 T CA -0.423 61.682 62.100 0.008 0.000 1.051 12 T CB 1.206 70.077 68.868 0.004 0.000 1.028 12 T HN 0.878 nan 8.240 nan 0.000 0.485 13 I N -0.882 119.689 120.570 0.003 0.000 2.769 13 I HA 0.641 4.811 4.170 0.001 0.000 0.298 13 I C -0.842 175.273 176.117 -0.004 0.000 1.128 13 I CA -1.343 59.959 61.300 0.003 0.000 1.031 13 I CB 2.429 40.430 38.000 0.002 0.000 1.235 13 I HN 0.702 nan 8.210 nan 0.000 0.423 14 K N 5.490 125.889 120.400 -0.003 0.000 2.307 14 K HA 0.773 5.094 4.320 0.001 0.000 0.263 14 K C -1.816 174.780 176.600 -0.007 0.000 0.973 14 K CA -0.432 55.851 56.287 -0.006 0.000 0.846 14 K CB 1.217 33.714 32.500 -0.006 0.000 1.100 14 K HN 0.715 nan 8.250 nan 0.000 0.438 15 I N 2.274 122.836 120.570 -0.014 0.000 2.656 15 I HA 0.279 4.449 4.170 0.001 0.000 0.292 15 I C 0.476 176.579 176.117 -0.024 0.000 1.144 15 I CA -0.618 60.670 61.300 -0.020 0.000 1.038 15 I CB 2.134 40.114 38.000 -0.034 0.000 1.244 15 I HN 0.766 nan 8.210 nan 0.000 0.420 16 G N 3.566 112.354 108.800 -0.020 0.000 2.422 16 G HA2 0.103 4.064 3.960 0.001 0.000 0.301 16 G HA3 0.103 4.064 3.960 0.001 0.000 0.301 16 G C 1.112 176.004 174.900 -0.013 0.000 0.981 16 G CA 0.994 46.083 45.100 -0.018 0.000 0.994 16 G HN 2.007 nan 8.290 nan 0.000 0.514 17 G N -2.040 106.755 108.800 -0.008 0.000 2.267 17 G HA2 -0.240 3.720 3.960 0.001 0.000 0.257 17 G HA3 -0.240 3.720 3.960 0.001 0.000 0.257 17 G C 0.320 175.214 174.900 -0.009 0.000 0.998 17 G CA 1.199 46.296 45.100 -0.006 0.000 0.620 17 G HN 1.286 nan 8.290 nan 0.000 0.529 18 Q N -0.244 119.547 119.800 -0.015 0.000 2.297 18 Q HA 0.757 5.097 4.340 0.001 0.000 0.268 18 Q C -0.052 175.938 176.000 -0.016 0.000 1.045 18 Q CA -0.951 54.842 55.803 -0.016 0.000 0.861 18 Q CB 2.050 30.776 28.738 -0.021 0.000 1.344 18 Q HN 0.178 nan 8.270 nan 0.000 0.452 19 L N 2.273 123.488 121.223 -0.014 0.000 2.281 19 L HA 0.404 4.744 4.340 0.001 0.000 0.285 19 L C -0.305 176.556 176.870 -0.014 0.000 1.074 19 L CA 0.084 54.917 54.840 -0.012 0.000 0.817 19 L CB 0.595 42.648 42.059 -0.009 0.000 1.168 19 L HN 0.585 nan 8.230 nan 0.000 0.434 20 K N 2.332 122.724 120.400 -0.014 0.000 2.349 20 K HA 0.543 4.863 4.320 0.001 0.000 0.243 20 K C -1.058 175.536 176.600 -0.010 0.000 1.058 20 K CA -0.757 55.521 56.287 -0.015 0.000 0.871 20 K CB 2.173 34.660 32.500 -0.022 0.000 1.337 20 K HN 0.367 nan 8.250 nan 0.000 0.469 21 E N 0.264 120.458 120.200 -0.010 0.000 2.241 21 E HA 0.572 4.922 4.350 0.001 0.000 0.263 21 E C -1.810 174.786 176.600 -0.007 0.000 0.882 21 E CA -0.674 55.723 56.400 -0.005 0.000 0.769 21 E CB 1.808 31.506 29.700 -0.003 0.000 1.185 21 E HN 0.608 nan 8.360 nan 0.000 0.415 22 A N 3.422 126.240 122.820 -0.003 0.000 2.380 22 A HA 0.614 4.934 4.320 0.001 0.000 0.315 22 A C -1.362 176.222 177.584 -0.001 0.000 1.101 22 A CA -0.732 51.303 52.037 -0.004 0.000 0.771 22 A CB 1.128 20.126 19.000 -0.004 0.000 1.287 22 A HN 0.557 nan 8.150 nan 0.000 0.436 23 L N 1.676 122.897 121.223 -0.003 0.000 2.276 23 L HA 0.538 4.878 4.340 0.001 0.000 0.286 23 L C -1.178 175.691 176.870 -0.002 0.000 1.061 23 L CA -0.358 54.480 54.840 -0.003 0.000 0.807 23 L CB 0.664 42.720 42.059 -0.005 0.000 1.177 23 L HN 0.494 nan 8.230 nan 0.000 0.429 24 L N 5.318 126.540 121.223 -0.001 0.000 2.283 24 L HA 0.367 4.707 4.340 0.001 0.000 0.287 24 L C -0.224 176.642 176.870 -0.007 0.000 1.073 24 L CA 0.359 55.197 54.840 -0.002 0.000 0.822 24 L CB 0.326 42.385 42.059 -0.000 0.000 1.186 24 L HN 0.572 nan 8.230 nan 0.000 0.436 25 D N 1.356 121.752 120.400 -0.006 0.000 2.441 25 D HA 0.154 4.794 4.640 0.001 0.000 0.231 25 D C 1.114 177.410 176.300 -0.007 0.000 1.073 25 D CA -0.049 53.946 54.000 -0.008 0.000 0.850 25 D CB 1.570 42.366 40.800 -0.006 0.000 1.062 25 D HN 0.643 nan 8.370 nan 0.000 0.524 26 T N -0.207 114.341 114.554 -0.009 0.000 3.085 26 T HA 0.068 4.418 4.350 0.001 0.000 0.263 26 T C 1.334 176.032 174.700 -0.004 0.000 1.127 26 T CA 0.348 62.445 62.100 -0.005 0.000 1.103 26 T CB 0.160 69.026 68.868 -0.004 0.000 0.921 26 T HN 0.284 nan 8.240 nan 0.000 0.510 27 G N 0.412 109.208 108.800 -0.007 0.000 3.609 27 G HA2 0.613 4.573 3.960 0.001 0.000 0.280 27 G HA3 0.613 4.573 3.960 0.001 0.000 0.280 27 G C 0.033 174.932 174.900 -0.001 0.000 1.155 27 G CA -0.088 45.009 45.100 -0.005 0.000 0.876 27 G HN 0.781 nan 8.290 nan 0.000 0.535 28 A N 0.149 122.969 122.820 0.001 0.000 2.375 28 A HA 0.574 4.894 4.320 0.001 0.000 0.295 28 A C 0.116 177.703 177.584 0.006 0.000 1.066 28 A CA -0.554 51.485 52.037 0.004 0.000 0.722 28 A CB 1.287 20.289 19.000 0.003 0.000 1.206 28 A HN 0.050 nan 8.150 nan 0.000 0.435 29 D N 0.740 121.145 120.400 0.009 0.000 2.194 29 D HA 0.038 4.678 4.640 0.001 0.000 0.204 29 D C -0.027 176.281 176.300 0.013 0.000 0.964 29 D CA 1.390 55.396 54.000 0.010 0.000 0.846 29 D CB 0.279 41.086 40.800 0.012 0.000 0.962 29 D HN 0.625 nan 8.370 nan 0.000 0.490 30 D N -0.391 120.018 120.400 0.015 0.000 2.423 30 D HA 0.255 4.896 4.640 0.001 0.000 0.235 30 D C -0.391 175.918 176.300 0.014 0.000 1.011 30 D CA -0.444 53.568 54.000 0.019 0.000 0.963 30 D CB 1.589 42.405 40.800 0.027 0.000 1.349 30 D HN -0.214 nan 8.370 nan 0.000 0.508 31 T N 0.396 114.959 114.554 0.015 0.000 2.869 31 T HA 0.343 4.693 4.350 0.001 0.000 0.295 31 T C -0.189 174.514 174.700 0.005 0.000 0.987 31 T CA -0.413 61.691 62.100 0.007 0.000 1.109 31 T CB 1.037 69.910 68.868 0.007 0.000 0.932 31 T HN 0.182 nan 8.240 nan 0.000 0.518 32 V N 6.201 126.112 119.914 -0.004 0.000 2.445 32 V HA 0.520 4.640 4.120 0.001 0.000 0.283 32 V C -1.069 175.009 176.094 -0.026 0.000 1.014 32 V CA -0.725 61.569 62.300 -0.011 0.000 0.852 32 V CB 0.530 32.351 31.823 -0.003 0.000 1.021 32 V HN 0.746 nan 8.190 nan 0.000 0.435 33 L N 5.622 126.817 121.223 -0.046 0.000 2.360 33 L HA 0.558 4.898 4.340 0.001 0.000 0.271 33 L C 0.687 177.516 176.870 -0.069 0.000 1.057 33 L CA -0.378 54.427 54.840 -0.059 0.000 0.803 33 L CB 1.449 43.461 42.059 -0.079 0.000 1.207 33 L HN 0.797 nan 8.230 nan 0.000 0.445 34 E N 1.152 121.316 120.200 -0.061 0.000 2.442 34 E HA -0.062 4.289 4.350 0.001 0.000 0.262 34 E C -0.428 176.122 176.600 -0.082 0.000 1.004 34 E CA -0.637 55.727 56.400 -0.061 0.000 0.928 34 E CB 0.600 30.271 29.700 -0.048 0.000 0.937 34 E HN 0.423 nan 8.360 nan 0.000 0.446 35 E N 3.594 123.743 120.200 -0.084 0.000 2.614 35 E HA -0.035 4.316 4.350 0.001 0.000 0.245 35 E C -0.471 176.071 176.600 -0.096 0.000 1.039 35 E CA 0.780 57.119 56.400 -0.101 0.000 0.948 35 E CB -0.047 29.601 29.700 -0.087 0.000 0.937 35 E HN 0.516 nan 8.360 nan 0.000 0.498 36 M N 2.175 121.703 119.600 -0.119 0.000 2.683 36 M HA 0.464 4.945 4.480 0.001 0.000 0.274 36 M C -0.567 175.668 176.300 -0.109 0.000 1.272 36 M CA -1.270 53.969 55.300 -0.101 0.000 0.833 36 M CB 1.204 33.743 32.600 -0.102 0.000 1.708 36 M HN 0.020 nan 8.290 nan 0.000 0.463 37 N N 1.866 120.523 118.700 -0.072 0.000 2.399 37 N HA 0.312 5.053 4.740 0.001 0.000 0.284 37 N C -1.980 173.494 175.510 -0.061 0.000 1.283 37 N CA 0.109 53.130 53.050 -0.048 0.000 0.972 37 N CB -0.184 38.289 38.487 -0.022 0.000 1.328 37 N HN 0.601 nan 8.380 nan 0.000 0.486 38 L N 5.848 127.022 121.223 -0.081 0.000 2.333 38 L HA 0.625 4.965 4.340 0.001 0.000 0.280 38 L C -2.177 174.762 176.870 0.115 0.000 1.004 38 L CA -2.036 52.745 54.840 -0.097 0.000 0.820 38 L CB 1.564 43.357 42.059 -0.444 0.000 1.247 38 L HN 0.433 nan 8.230 nan 0.000 0.416 39 P HA 0.643 nan 4.420 nan 0.000 0.293 39 P C -0.387 177.068 177.300 0.258 0.000 1.313 39 P CA -0.086 63.120 63.100 0.176 0.000 0.787 39 P CB 1.348 33.108 31.700 0.101 0.000 0.910 40 G N 2.834 111.789 108.800 0.259 0.000 2.362 40 G HA2 0.270 4.230 3.960 0.001 0.000 0.288 40 G HA3 0.270 4.230 3.960 0.001 0.000 0.288 40 G C -1.470 173.485 174.900 0.092 0.000 1.305 40 G CA -1.020 44.190 45.100 0.183 0.000 0.910 40 G HN 0.805 nan 8.290 nan 0.000 0.518 41 R N -0.451 120.023 120.500 -0.043 0.000 2.428 41 R HA 0.813 5.154 4.340 0.001 0.000 0.294 41 R C -0.064 176.035 176.300 -0.335 0.000 1.000 41 R CA -0.749 55.247 56.100 -0.174 0.000 0.960 41 R CB 1.384 31.587 30.300 -0.162 0.000 1.076 41 R HN 1.012 nan 8.270 nan 0.000 0.475 42 W N 0.499 121.489 121.300 -0.516 0.000 2.975 42 W HA 0.620 5.281 4.660 0.001 0.000 0.342 42 W C -1.567 174.806 176.519 -0.243 0.000 1.168 42 W CA -1.361 55.636 57.345 -0.579 0.000 1.141 42 W CB 0.733 29.733 29.460 -0.767 0.000 1.445 42 W HN 0.342 nan 8.180 nan 0.000 0.560 43 K N 2.147 122.610 120.400 0.105 0.000 2.397 43 K HA 0.446 4.766 4.320 0.001 0.000 0.253 43 K C -2.761 174.043 176.600 0.339 0.000 0.932 43 K CA -2.718 53.618 56.287 0.083 0.000 0.795 43 K CB 1.672 34.183 32.500 0.018 0.000 1.159 43 K HN 0.066 nan 8.250 nan 0.000 0.424 44 P HA 0.229 nan 4.420 nan 0.000 0.284 44 P C -0.886 176.527 177.300 0.187 0.000 1.432 44 P CA -0.685 62.625 63.100 0.350 0.000 0.929 44 P CB 0.617 32.605 31.700 0.480 0.000 1.158 45 K N 3.431 123.919 120.400 0.147 0.000 2.109 45 K HA 0.664 4.984 4.320 0.001 0.000 0.243 45 K C -0.460 176.203 176.600 0.105 0.000 1.006 45 K CA -0.869 55.481 56.287 0.106 0.000 0.917 45 K CB 1.104 33.657 32.500 0.088 0.000 1.081 45 K HN 0.214 nan 8.250 nan 0.000 0.468 46 M N 2.535 122.194 119.600 0.098 0.000 2.383 46 M HA 0.377 4.857 4.480 0.001 0.000 0.325 46 M C -0.667 175.693 176.300 0.100 0.000 1.092 46 M CA -1.038 54.331 55.300 0.115 0.000 0.961 46 M CB 1.744 34.442 32.600 0.164 0.000 1.672 46 M HN 0.704 nan 8.290 nan 0.000 0.438 47 I N -0.538 120.091 120.570 0.099 0.000 2.648 47 I HA 0.906 5.076 4.170 0.001 0.000 0.304 47 I C 0.147 176.325 176.117 0.101 0.000 1.009 47 I CA -0.723 60.626 61.300 0.080 0.000 1.114 47 I CB 1.839 39.873 38.000 0.057 0.000 1.293 47 I HN 0.649 nan 8.210 nan 0.000 0.449 48 G N 2.422 111.265 108.800 0.072 0.000 2.368 48 G HA2 0.699 4.659 3.960 0.001 0.000 0.320 48 G HA3 0.699 4.659 3.960 0.001 0.000 0.320 48 G C -0.506 174.423 174.900 0.047 0.000 1.158 48 G CA -0.574 44.566 45.100 0.067 0.000 0.912 48 G HN 1.066 nan 8.290 nan 0.000 0.456 49 G N 0.662 109.493 108.800 0.052 0.000 3.015 49 G HA2 0.449 4.409 3.960 0.001 0.000 0.281 49 G HA3 0.449 4.409 3.960 0.001 0.000 0.281 49 G C 0.434 175.353 174.900 0.033 0.000 1.386 49 G CA -0.665 44.455 45.100 0.034 0.000 0.959 49 G HN 0.391 nan 8.290 nan 0.000 0.522 50 I N 0.992 121.575 120.570 0.022 0.000 2.361 50 I HA 0.021 4.191 4.170 0.001 0.000 0.251 50 I C 2.746 178.879 176.117 0.027 0.000 1.133 50 I CA 1.920 63.231 61.300 0.020 0.000 1.413 50 I CB -0.367 37.639 38.000 0.011 0.000 1.073 50 I HN 0.590 nan 8.210 nan 0.000 0.424 51 G N -0.606 108.211 108.800 0.029 0.000 2.771 51 G HA2 0.108 4.068 3.960 0.001 0.000 0.214 51 G HA3 0.108 4.068 3.960 0.001 0.000 0.214 51 G C 1.098 176.032 174.900 0.057 0.000 1.331 51 G CA 1.121 46.240 45.100 0.033 0.000 0.812 51 G HN 0.561 nan 8.290 nan 0.000 0.628 52 G N -1.074 107.778 108.800 0.087 0.000 3.331 52 G HA2 0.437 4.397 3.960 0.001 0.000 0.153 52 G HA3 0.437 4.397 3.960 0.001 0.000 0.153 52 G C -1.163 173.901 174.900 0.273 0.000 1.216 52 G CA 0.194 45.395 45.100 0.169 0.000 1.426 52 G HN 0.968 nan 8.290 nan 0.000 0.705 53 F N 1.392 121.344 119.950 0.003 0.000 2.828 53 F HA 0.764 5.291 4.527 -0.000 0.000 0.355 53 F C -0.626 175.178 175.800 0.006 0.000 1.200 53 F CA -2.094 55.910 58.000 0.006 0.000 1.062 53 F CB 0.436 39.441 39.000 0.008 0.000 1.351 53 F HN 0.515 nan 8.300 nan 0.000 0.504 54 I N 1.864 122.475 120.570 0.068 0.000 2.577 54 I HA 0.627 4.797 4.170 0.001 0.000 0.305 54 I C -0.489 175.644 176.117 0.026 0.000 0.986 54 I CA -0.979 60.312 61.300 -0.015 0.000 1.189 54 I CB 1.710 39.699 38.000 -0.019 0.000 1.355 54 I HN 0.540 nan 8.210 nan 0.000 0.476 55 K N 5.674 126.069 120.400 -0.008 0.000 2.183 55 K HA 0.651 4.971 4.320 0.001 0.000 0.274 55 K C -0.674 175.931 176.600 0.008 0.000 1.009 55 K CA -0.483 55.817 56.287 0.022 0.000 0.888 55 K CB 1.837 34.344 32.500 0.013 0.000 1.078 55 K HN 0.797 nan 8.250 nan 0.000 0.459 56 V N -0.354 119.581 119.914 0.036 0.000 3.158 56 V HA 0.686 4.807 4.120 0.001 0.000 0.311 56 V C -0.807 175.316 176.094 0.048 0.000 1.181 56 V CA -1.298 61.010 62.300 0.014 0.000 1.054 56 V CB 1.952 33.792 31.823 0.028 0.000 1.085 56 V HN 0.865 nan 8.190 nan 0.000 0.446 57 R N 1.829 122.337 120.500 0.015 0.000 2.310 57 R HA 0.470 4.811 4.340 0.001 0.000 0.316 57 R C -0.314 176.162 176.300 0.293 0.000 1.004 57 R CA -0.475 55.693 56.100 0.112 0.000 0.900 57 R CB 1.342 31.349 30.300 -0.488 0.000 1.152 57 R HN 1.009 nan 8.270 nan 0.000 0.513 58 Q N 2.499 122.472 119.800 0.288 0.000 2.417 58 Q HA 0.129 4.469 4.340 0.001 0.000 0.241 58 Q C -1.340 174.871 176.000 0.352 0.000 1.008 58 Q CA 0.021 55.997 55.803 0.288 0.000 0.901 58 Q CB 0.757 29.601 28.738 0.177 0.000 1.259 58 Q HN 0.601 nan 8.270 nan 0.000 0.489 59 Y N 0.956 121.323 120.300 0.111 0.000 2.331 59 Y HA 0.287 4.837 4.550 0.001 0.000 0.326 59 Y C -1.370 174.572 175.900 0.071 0.000 1.020 59 Y CA -1.076 57.090 58.100 0.110 0.000 1.136 59 Y CB 1.953 40.467 38.460 0.090 0.000 1.157 59 Y HN 0.721 nan 8.280 nan 0.000 0.444 60 D N 2.752 123.251 120.400 0.165 0.000 2.193 60 D HA 0.323 4.963 4.640 0.001 0.000 0.249 60 D C -0.309 176.050 176.300 0.099 0.000 1.034 60 D CA -0.227 53.838 54.000 0.109 0.000 0.902 60 D CB 0.807 41.646 40.800 0.064 0.000 1.182 60 D HN 0.358 nan 8.370 nan 0.000 0.436 61 Q N 0.315 120.161 119.800 0.077 0.000 2.478 61 Q HA -0.152 4.189 4.340 0.001 0.000 0.286 61 Q C -0.775 175.267 176.000 0.071 0.000 1.299 61 Q CA 0.483 56.324 55.803 0.063 0.000 0.826 61 Q CB -0.790 27.977 28.738 0.048 0.000 1.199 61 Q HN 0.467 nan 8.270 nan 0.000 0.451 62 I N 0.918 121.535 120.570 0.078 0.000 2.440 62 I HA 0.247 4.418 4.170 0.001 0.000 0.294 62 I C 0.794 176.936 176.117 0.043 0.000 0.995 62 I CA -0.747 60.593 61.300 0.067 0.000 1.306 62 I CB 0.796 38.834 38.000 0.063 0.000 1.407 62 I HN 0.201 nan 8.210 nan 0.000 0.501 63 L N 7.695 128.939 121.223 0.034 0.000 2.350 63 L HA 0.539 4.879 4.340 0.001 0.000 0.275 63 L C -0.518 176.364 176.870 0.019 0.000 1.099 63 L CA 0.196 55.052 54.840 0.027 0.000 0.808 63 L CB 0.501 42.575 42.059 0.024 0.000 1.149 63 L HN 0.364 nan 8.230 nan 0.000 0.442 64 I N 3.460 124.042 120.570 0.020 0.000 2.534 64 I HA 0.396 4.567 4.170 0.001 0.000 0.288 64 I C -0.753 175.378 176.117 0.024 0.000 1.077 64 I CA -0.654 60.656 61.300 0.016 0.000 1.051 64 I CB 1.758 39.767 38.000 0.015 0.000 1.234 64 I HN 0.566 nan 8.210 nan 0.000 0.425 65 E N 6.233 126.443 120.200 0.018 0.000 2.081 65 E HA 0.527 4.878 4.350 0.001 0.000 0.276 65 E C -1.016 175.603 176.600 0.031 0.000 0.950 65 E CA -0.514 55.900 56.400 0.023 0.000 0.776 65 E CB 2.411 32.116 29.700 0.007 0.000 1.094 65 E HN 0.508 nan 8.360 nan 0.000 0.402 66 I N 2.247 122.854 120.570 0.062 0.000 2.382 66 I HA 0.101 4.271 4.170 0.001 0.000 0.286 66 I C 0.286 176.464 176.117 0.102 0.000 1.002 66 I CA -0.528 60.815 61.300 0.072 0.000 1.135 66 I CB 1.358 39.406 38.000 0.081 0.000 1.288 66 I HN 0.648 nan 8.210 nan 0.000 0.448 67 C N 6.265 125.601 119.300 0.061 0.000 3.592 67 C HA -0.186 4.274 4.460 0.001 0.000 0.281 67 C C 1.659 176.645 174.990 -0.006 0.000 1.400 67 C CA 1.031 60.081 59.018 0.054 0.000 2.104 67 C CB -2.440 25.349 27.740 0.082 0.000 1.369 67 C HN 1.275 nan 8.230 nan 0.000 0.597 68 G N -0.647 108.106 108.800 -0.078 0.000 2.234 68 G HA2 -0.266 3.694 3.960 0.001 0.000 0.260 68 G HA3 -0.266 3.694 3.960 0.001 0.000 0.260 68 G C -0.184 174.564 174.900 -0.253 0.000 0.987 68 G CA 0.644 45.638 45.100 -0.177 0.000 0.625 68 G HN 0.873 nan 8.290 nan 0.000 0.532 69 H N 0.729 119.802 119.070 0.004 0.000 2.620 69 H HA 0.552 5.109 4.556 0.001 0.000 0.313 69 H C 0.455 175.786 175.328 0.004 0.000 1.075 69 H CA 0.091 56.142 56.048 0.004 0.000 1.397 69 H CB 1.161 30.926 29.762 0.005 0.000 1.446 69 H HN 0.262 nan 8.280 nan 0.000 0.493 70 K N 2.149 122.623 120.400 0.124 0.000 2.174 70 K HA 0.674 4.995 4.320 0.001 0.000 0.275 70 K C -1.164 175.480 176.600 0.074 0.000 1.015 70 K CA -0.429 55.903 56.287 0.075 0.000 0.933 70 K CB 0.752 33.281 32.500 0.049 0.000 1.025 70 K HN 0.740 nan 8.250 nan 0.000 0.463 71 A N 4.181 127.031 122.820 0.051 0.000 2.577 71 A HA 0.489 4.809 4.320 0.001 0.000 0.297 71 A C -1.538 176.065 177.584 0.032 0.000 1.060 71 A CA -0.768 51.292 52.037 0.039 0.000 0.697 71 A CB 0.917 19.939 19.000 0.037 0.000 1.281 71 A HN 0.622 nan 8.150 nan 0.000 0.402 72 I N 1.634 122.221 120.570 0.029 0.000 2.433 72 I HA 0.708 4.878 4.170 0.001 0.000 0.292 72 I C 0.618 176.754 176.117 0.031 0.000 1.001 72 I CA -0.021 61.297 61.300 0.030 0.000 1.119 72 I CB 1.872 39.889 38.000 0.030 0.000 1.289 72 I HN 1.027 nan 8.210 nan 0.000 0.438 73 G N 3.564 112.386 108.800 0.037 0.000 2.488 73 G HA2 0.279 4.240 3.960 0.001 0.000 0.301 73 G HA3 0.279 4.240 3.960 0.001 0.000 0.301 73 G C -1.271 173.661 174.900 0.054 0.000 1.339 73 G CA -0.451 44.673 45.100 0.040 0.000 0.803 73 G HN 0.339 nan 8.290 nan 0.000 0.482 74 T N 0.455 115.044 114.554 0.058 0.000 2.779 74 T HA 0.500 4.850 4.350 0.001 0.000 0.296 74 T C -0.075 174.665 174.700 0.068 0.000 0.938 74 T CA 0.019 62.165 62.100 0.077 0.000 1.119 74 T CB 1.253 70.163 68.868 0.070 0.000 0.891 74 T HN 0.469 nan 8.240 nan 0.000 0.526 75 V N 4.750 124.715 119.914 0.086 0.000 2.815 75 V HA 0.562 4.683 4.120 0.001 0.000 0.314 75 V C -0.464 175.677 176.094 0.079 0.000 1.064 75 V CA -0.946 61.382 62.300 0.047 0.000 0.952 75 V CB 1.970 33.791 31.823 -0.003 0.000 1.020 75 V HN 0.706 nan 8.190 nan 0.000 0.439 76 L N 4.308 125.554 121.223 0.038 0.000 2.333 76 L HA 0.654 4.994 4.340 0.001 0.000 0.280 76 L C -0.765 176.093 176.870 -0.019 0.000 1.004 76 L CA -0.731 54.138 54.840 0.048 0.000 0.820 76 L CB 1.862 43.948 42.059 0.044 0.000 1.247 76 L HN 0.287 nan 8.230 nan 0.000 0.416 77 V N 2.041 121.934 119.914 -0.035 0.000 2.547 77 V HA 0.958 5.078 4.120 0.001 0.000 0.299 77 V C 0.444 176.480 176.094 -0.096 0.000 1.040 77 V CA -0.090 62.139 62.300 -0.118 0.000 0.913 77 V CB 1.631 33.306 31.823 -0.248 0.000 0.992 77 V HN 0.995 nan 8.190 nan 0.000 0.449 78 G N 4.108 112.854 108.800 -0.090 0.000 2.341 78 G HA2 0.351 4.312 3.960 0.001 0.000 0.299 78 G HA3 0.351 4.312 3.960 0.001 0.000 0.299 78 G C -2.829 172.033 174.900 -0.064 0.000 1.274 78 G CA -0.227 44.827 45.100 -0.076 0.000 0.853 78 G HN 0.395 nan 8.290 nan 0.000 0.493 79 P HA 0.107 nan 4.420 nan 0.000 0.263 79 P C 0.639 177.916 177.300 -0.038 0.000 1.386 79 P CA 0.528 63.599 63.100 -0.048 0.000 0.797 79 P CB -0.270 31.401 31.700 -0.049 0.000 1.381 80 T N 1.923 116.456 114.554 -0.035 0.000 2.930 80 T HA 0.180 4.530 4.350 0.001 0.000 0.306 80 T C -1.123 173.561 174.700 -0.026 0.000 1.045 80 T CA -1.112 60.971 62.100 -0.027 0.000 1.134 80 T CB 0.580 69.432 68.868 -0.026 0.000 0.961 80 T HN 0.032 nan 8.240 nan 0.000 0.545 81 P HA 0.125 nan 4.420 nan 0.000 0.219 81 P C -0.030 177.260 177.300 -0.018 0.000 1.154 81 P CA 0.397 63.486 63.100 -0.018 0.000 0.826 81 P CB -0.030 31.662 31.700 -0.014 0.000 0.795 82 V N -2.579 117.326 119.914 -0.016 0.000 2.656 82 V HA 0.525 4.645 4.120 0.001 0.000 0.307 82 V C -0.651 175.433 176.094 -0.017 0.000 1.051 82 V CA -1.334 60.957 62.300 -0.015 0.000 0.893 82 V CB 1.696 33.512 31.823 -0.011 0.000 0.999 82 V HN -0.145 nan 8.190 nan 0.000 0.426 83 N N 4.162 122.851 118.700 -0.019 0.000 2.468 83 N HA 0.376 5.117 4.740 0.001 0.000 0.265 83 N C -0.542 174.959 175.510 -0.015 0.000 1.199 83 N CA 0.328 53.366 53.050 -0.021 0.000 0.928 83 N CB 1.179 39.652 38.487 -0.024 0.000 1.059 83 N HN 0.729 nan 8.380 nan 0.000 0.467 84 I N 2.602 123.164 120.570 -0.013 0.000 2.441 84 I HA 0.308 4.479 4.170 0.001 0.000 0.295 84 I C 0.075 176.189 176.117 -0.005 0.000 0.994 84 I CA -0.755 60.540 61.300 -0.008 0.000 1.144 84 I CB 1.671 39.668 38.000 -0.006 0.000 1.314 84 I HN 0.180 nan 8.210 nan 0.000 0.445 85 I N 5.294 125.862 120.570 -0.003 0.000 2.388 85 I HA 0.287 4.457 4.170 0.001 0.000 0.281 85 I C 0.863 176.980 176.117 0.001 0.000 1.046 85 I CA 0.054 61.354 61.300 0.000 0.000 1.187 85 I CB 0.425 38.426 38.000 0.002 0.000 1.351 85 I HN 0.658 nan 8.210 nan 0.000 0.472 86 G N 5.653 114.455 108.800 0.003 0.000 2.489 86 G HA2 0.214 4.175 3.960 0.001 0.000 0.271 86 G HA3 0.214 4.175 3.960 0.001 0.000 0.271 86 G C 0.854 175.756 174.900 0.003 0.000 1.427 86 G CA -0.351 44.752 45.100 0.004 0.000 1.057 86 G HN 0.577 nan 8.290 nan 0.000 0.532 87 R N 0.269 120.771 120.500 0.004 0.000 2.275 87 R HA -0.031 4.309 4.340 0.001 0.000 0.199 87 R C 2.279 178.581 176.300 0.004 0.000 0.989 87 R CA 0.683 56.784 56.100 0.002 0.000 1.016 87 R CB -0.115 30.186 30.300 0.002 0.000 0.918 87 R HN 0.649 nan 8.270 nan 0.000 0.473 88 N N 1.552 120.257 118.700 0.009 0.000 2.149 88 N HA -0.206 4.534 4.740 0.001 0.000 0.188 88 N C 1.391 176.907 175.510 0.010 0.000 1.019 88 N CA 1.608 54.665 53.050 0.012 0.000 0.857 88 N CB -0.184 38.313 38.487 0.018 0.000 0.997 88 N HN 0.281 nan 8.380 nan 0.000 0.426 89 L N -0.359 120.869 121.223 0.008 0.000 2.470 89 L HA 0.254 4.594 4.340 0.001 0.000 0.219 89 L C 2.264 179.132 176.870 -0.003 0.000 1.071 89 L CA 0.003 54.847 54.840 0.007 0.000 0.850 89 L CB -0.036 42.029 42.059 0.011 0.000 1.040 89 L HN -0.012 nan 8.230 nan 0.000 0.475 90 L N -0.371 120.848 121.223 -0.007 0.000 2.376 90 L HA -0.078 4.263 4.340 0.001 0.000 0.219 90 L C 2.525 179.380 176.870 -0.025 0.000 1.133 90 L CA 1.149 55.979 54.840 -0.018 0.000 0.816 90 L CB -0.917 41.134 42.059 -0.014 0.000 0.933 90 L HN 0.389 nan 8.230 nan 0.000 0.449 91 T N -3.396 111.149 114.554 -0.016 0.000 2.867 91 T HA -0.192 4.159 4.350 0.001 0.000 0.268 91 T C 1.796 176.481 174.700 -0.024 0.000 1.057 91 T CA 0.857 62.947 62.100 -0.017 0.000 1.136 91 T CB -0.134 68.730 68.868 -0.008 0.000 0.874 91 T HN 0.343 nan 8.240 nan 0.000 0.466 92 Q N 0.809 120.597 119.800 -0.021 0.000 2.083 92 Q HA 0.125 4.465 4.340 0.001 0.000 0.198 92 Q C 2.400 178.373 176.000 -0.045 0.000 0.969 92 Q CA 1.237 57.028 55.803 -0.021 0.000 0.838 92 Q CB -0.306 28.430 28.738 -0.003 0.000 0.900 92 Q HN 0.798 nan 8.270 nan 0.000 0.436 93 I N -3.286 117.236 120.570 -0.080 0.000 3.564 93 I HA 0.253 4.423 4.170 0.001 0.000 0.294 93 I C 0.678 176.631 176.117 -0.274 0.000 1.289 93 I CA 0.650 61.831 61.300 -0.198 0.000 1.325 93 I CB -0.497 37.384 38.000 -0.199 0.000 1.039 93 I HN 0.177 nan 8.210 nan 0.000 0.474 94 G N 2.040 110.756 108.800 -0.140 0.000 2.326 94 G HA2 -0.284 3.676 3.960 0.001 0.000 0.286 94 G HA3 -0.284 3.676 3.960 0.001 0.000 0.286 94 G C -0.031 174.816 174.900 -0.088 0.000 1.096 94 G CA 0.064 45.105 45.100 -0.098 0.000 1.003 94 G HN 0.665 nan 8.290 nan 0.000 0.503 95 C N 1.923 121.179 119.300 -0.073 0.000 2.330 95 C HA 0.924 5.384 4.460 0.001 0.000 0.344 95 C C 1.051 176.023 174.990 -0.030 0.000 1.273 95 C CA 0.507 59.493 59.018 -0.053 0.000 1.879 95 C CB 0.247 27.955 27.740 -0.053 0.000 2.376 95 C HN 1.140 nan 8.230 nan 0.000 0.534 96 T N 3.996 118.537 114.554 -0.020 0.000 2.940 96 T HA 0.613 4.964 4.350 0.001 0.000 0.288 96 T C -0.791 173.913 174.700 0.006 0.000 1.033 96 T CA -0.812 61.283 62.100 -0.009 0.000 1.033 96 T CB 1.416 70.276 68.868 -0.013 0.000 1.079 96 T HN 0.553 nan 8.240 nan 0.000 0.496 97 L N 2.939 124.175 121.223 0.022 0.000 2.264 97 L HA 0.466 4.806 4.340 0.001 0.000 0.287 97 L C -0.185 176.736 176.870 0.084 0.000 1.039 97 L CA -0.438 54.437 54.840 0.058 0.000 0.829 97 L CB 0.016 42.122 42.059 0.078 0.000 1.211 97 L HN 0.673 nan 8.230 nan 0.000 0.427 98 N N 4.404 123.156 118.700 0.088 0.000 2.485 98 N HA 0.714 5.454 4.740 0.001 0.000 0.280 98 N C -0.850 174.809 175.510 0.247 0.000 1.205 98 N CA -0.067 53.033 53.050 0.082 0.000 0.959 98 N CB 2.214 40.726 38.487 0.042 0.000 1.206 98 N HN 0.492 nan 8.380 nan 0.000 0.545 99 F N 0.000 119.939 119.950 -0.018 0.000 2.286 99 F HA 0.000 4.528 4.527 0.002 0.000 0.279 99 F CA 0.000 57.990 58.000 -0.017 0.000 1.383 99 F CB 0.000 38.984 39.000 -0.027 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574