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 1rv7_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPI VTIKIGGQLK EALLNTGADD TVLEEVNLPG RWKPKLIGGI DATA SEQUENCE GGFVKVRQYD QVPIEICGHK VIGTVLVGPT PANVIGRNLM 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 0.000 177.300 177.300 0.000 0.000 1.155 1 P CA 0.000 63.102 63.100 0.003 0.000 0.800 1 P CB 0.000 31.681 31.700 -0.031 0.000 0.726 2 Q N 3.040 122.847 119.800 0.013 0.000 2.340 2 Q HA 0.518 4.858 4.340 0.001 0.000 0.259 2 Q C -0.844 175.169 176.000 0.022 0.000 0.964 2 Q CA -0.620 55.194 55.803 0.019 0.000 0.900 2 Q CB 0.898 29.653 28.738 0.029 0.000 1.228 2 Q HN 0.359 nan 8.270 nan 0.000 0.449 3 I N 5.111 125.690 120.570 0.015 0.000 2.428 3 I HA 0.129 4.299 4.170 0.001 0.000 0.279 3 I C 0.798 176.925 176.117 0.016 0.000 1.040 3 I CA -0.442 60.868 61.300 0.018 0.000 1.171 3 I CB 0.478 38.480 38.000 0.003 0.000 1.312 3 I HN 0.736 nan 8.210 nan 0.000 0.470 4 T N 3.691 118.271 114.554 0.043 0.000 2.716 4 T HA 0.199 4.550 4.350 0.001 0.000 0.335 4 T C 0.700 175.389 174.700 -0.018 0.000 1.081 4 T CA 0.087 62.200 62.100 0.022 0.000 1.073 4 T CB 0.881 69.864 68.868 0.191 0.000 0.993 4 T HN 0.497 nan 8.240 nan 0.000 0.547 5 L N -0.586 120.543 121.223 -0.157 0.000 3.202 5 L HA 0.358 4.699 4.340 0.001 0.000 0.278 5 L C 1.022 177.793 176.870 -0.166 0.000 1.268 5 L CA -0.731 54.020 54.840 -0.150 0.000 1.034 5 L CB -0.299 41.644 42.059 -0.194 0.000 1.407 5 L HN 0.757 nan 8.230 nan 0.000 0.581 6 W N 1.144 122.436 121.300 -0.014 0.000 2.436 6 W HA -0.071 4.589 4.660 0.000 0.000 0.261 6 W C 1.009 177.520 176.519 -0.014 0.000 1.222 6 W CA 0.544 57.881 57.345 -0.014 0.000 1.191 6 W CB -0.067 29.387 29.460 -0.011 0.000 1.132 6 W HN 0.312 nan 8.180 nan 0.000 0.596 7 Q N -0.740 119.153 119.800 0.155 0.000 2.421 7 Q HA 0.322 4.663 4.340 0.001 0.000 0.280 7 Q C -0.233 175.788 176.000 0.035 0.000 1.085 7 Q CA -1.127 54.731 55.803 0.091 0.000 0.807 7 Q CB 1.887 30.684 28.738 0.099 0.000 1.405 7 Q HN -0.134 nan 8.270 nan 0.000 0.419 8 R N 2.559 123.074 120.500 0.025 0.000 2.458 8 R HA 0.063 4.404 4.340 0.001 0.000 0.303 8 R C -1.966 174.336 176.300 0.004 0.000 1.013 8 R CA -1.007 55.097 56.100 0.007 0.000 1.026 8 R CB -0.117 30.185 30.300 0.004 0.000 0.948 8 R HN 0.286 nan 8.270 nan 0.000 0.417 9 P HA -0.004 nan 4.420 nan 0.000 0.238 9 P C -0.442 176.852 177.300 -0.009 0.000 1.729 9 P CA 0.461 63.556 63.100 -0.007 0.000 1.055 9 P CB -0.169 31.521 31.700 -0.016 0.000 1.980 10 I N 3.131 123.697 120.570 -0.006 0.000 2.291 10 I HA 0.122 4.293 4.170 0.001 0.000 0.292 10 I C 0.905 177.015 176.117 -0.012 0.000 1.064 10 I CA -0.771 60.524 61.300 -0.009 0.000 1.269 10 I CB 1.191 39.188 38.000 -0.005 0.000 1.418 10 I HN 0.054 nan 8.210 nan 0.000 0.485 11 V N 1.918 121.822 119.914 -0.018 0.000 2.881 11 V HA 0.571 4.692 4.120 0.001 0.000 0.316 11 V C 0.179 176.260 176.094 -0.022 0.000 1.070 11 V CA -0.541 61.746 62.300 -0.023 0.000 0.976 11 V CB 1.646 33.449 31.823 -0.035 0.000 1.038 11 V HN 0.528 nan 8.190 nan 0.000 0.446 12 T N 4.892 119.434 114.554 -0.021 0.000 2.817 12 T HA 0.561 4.912 4.350 0.001 0.000 0.293 12 T C 0.114 174.802 174.700 -0.021 0.000 0.964 12 T CA 0.017 62.106 62.100 -0.019 0.000 1.085 12 T CB 0.451 69.310 68.868 -0.014 0.000 0.921 12 T HN 0.864 nan 8.240 nan 0.000 0.502 13 I N 0.469 121.028 120.570 -0.019 0.000 3.076 13 I HA 0.687 4.857 4.170 0.001 0.000 0.313 13 I C -0.160 175.948 176.117 -0.015 0.000 1.053 13 I CA -1.130 60.160 61.300 -0.017 0.000 1.048 13 I CB 1.798 39.787 38.000 -0.019 0.000 1.264 13 I HN 0.480 nan 8.210 nan 0.000 0.498 14 K N 3.885 124.277 120.400 -0.012 0.000 3.029 14 K HA 0.368 4.689 4.320 0.001 0.000 0.169 14 K C -1.390 175.199 176.600 -0.019 0.000 1.090 14 K CA -0.511 55.768 56.287 -0.013 0.000 0.883 14 K CB 0.662 33.159 32.500 -0.006 0.000 1.080 14 K HN 0.644 nan 8.250 nan 0.000 0.613 15 I N 1.144 121.697 120.570 -0.029 0.000 2.499 15 I HA 0.337 4.507 4.170 0.001 0.000 0.296 15 I C 0.922 177.009 176.117 -0.050 0.000 0.992 15 I CA 1.322 62.597 61.300 -0.040 0.000 1.297 15 I CB 1.110 39.077 38.000 -0.055 0.000 1.410 15 I HN 0.847 nan 8.210 nan 0.000 0.507 16 G N 5.012 113.780 108.800 -0.054 0.000 2.147 16 G HA2 -0.207 3.754 3.960 0.001 0.000 0.244 16 G HA3 -0.207 3.754 3.960 0.001 0.000 0.244 16 G C 1.067 175.945 174.900 -0.035 0.000 1.005 16 G CA 0.547 45.612 45.100 -0.057 0.000 0.713 16 G HN 1.773 nan 8.290 nan 0.000 0.515 17 G N -1.431 107.354 108.800 -0.024 0.000 2.249 17 G HA2 -0.361 3.600 3.960 0.001 0.000 0.273 17 G HA3 -0.361 3.600 3.960 0.001 0.000 0.273 17 G C 0.587 175.476 174.900 -0.018 0.000 0.995 17 G CA 1.995 47.085 45.100 -0.016 0.000 0.671 17 G HN 1.067 nan 8.290 nan 0.000 0.539 18 Q N -1.190 118.595 119.800 -0.025 0.000 2.199 18 Q HA 0.774 5.114 4.340 0.001 0.000 0.232 18 Q C 0.178 176.164 176.000 -0.023 0.000 0.969 18 Q CA -0.634 55.154 55.803 -0.024 0.000 0.925 18 Q CB 1.216 29.935 28.738 -0.031 0.000 1.198 18 Q HN 0.306 nan 8.270 nan 0.000 0.494 19 L N 1.063 122.274 121.223 -0.020 0.000 2.322 19 L HA 0.507 4.848 4.340 0.001 0.000 0.281 19 L C -0.580 176.278 176.870 -0.021 0.000 1.014 19 L CA -0.383 54.446 54.840 -0.018 0.000 0.815 19 L CB 1.213 43.264 42.059 -0.013 0.000 1.247 19 L HN 0.411 nan 8.230 nan 0.000 0.421 20 K N 2.759 123.145 120.400 -0.022 0.000 2.444 20 K HA 0.543 4.863 4.320 0.001 0.000 0.252 20 K C -1.236 175.352 176.600 -0.020 0.000 0.993 20 K CA -1.020 55.253 56.287 -0.023 0.000 0.847 20 K CB 2.521 35.004 32.500 -0.029 0.000 1.340 20 K HN 0.432 nan 8.250 nan 0.000 0.446 21 E N 0.553 120.742 120.200 -0.018 0.000 2.222 21 E HA 0.642 4.992 4.350 0.001 0.000 0.272 21 E C -0.903 175.687 176.600 -0.018 0.000 0.982 21 E CA -0.911 55.479 56.400 -0.017 0.000 0.842 21 E CB 2.010 31.702 29.700 -0.014 0.000 1.144 21 E HN 0.631 nan 8.360 nan 0.000 0.397 22 A N 1.728 124.537 122.820 -0.018 0.000 2.604 22 A HA 0.483 4.803 4.320 0.001 0.000 0.295 22 A C -1.755 175.819 177.584 -0.017 0.000 1.067 22 A CA -0.734 51.292 52.037 -0.018 0.000 0.683 22 A CB 1.295 20.283 19.000 -0.020 0.000 1.281 22 A HN 0.420 nan 8.150 nan 0.000 0.407 23 L N 1.548 122.761 121.223 -0.015 0.000 2.282 23 L HA 0.541 4.881 4.340 0.001 0.000 0.288 23 L C -0.596 176.265 176.870 -0.016 0.000 1.033 23 L CA -0.399 54.432 54.840 -0.015 0.000 0.807 23 L CB 0.979 43.030 42.059 -0.013 0.000 1.209 23 L HN 0.631 nan 8.230 nan 0.000 0.423 24 L N 5.644 126.857 121.223 -0.017 0.000 2.536 24 L HA 0.173 4.514 4.340 0.001 0.000 0.282 24 L C 0.060 176.920 176.870 -0.016 0.000 1.147 24 L CA 0.088 54.918 54.840 -0.017 0.000 0.936 24 L CB -0.326 41.721 42.059 -0.020 0.000 1.279 24 L HN 0.670 nan 8.230 nan 0.000 0.461 25 N N 2.105 120.797 118.700 -0.013 0.000 2.898 25 N HA 0.053 4.793 4.740 0.001 0.000 0.245 25 N C 1.184 176.687 175.510 -0.010 0.000 1.185 25 N CA -0.146 52.896 53.050 -0.013 0.000 0.879 25 N CB 1.084 39.564 38.487 -0.012 0.000 1.157 25 N HN 0.527 nan 8.380 nan 0.000 0.503 26 T N -1.983 112.564 114.554 -0.011 0.000 3.077 26 T HA -0.062 4.289 4.350 0.001 0.000 0.269 26 T C 1.583 176.279 174.700 -0.007 0.000 1.146 26 T CA 0.802 62.898 62.100 -0.007 0.000 1.091 26 T CB -0.131 68.733 68.868 -0.006 0.000 0.892 26 T HN 0.313 nan 8.240 nan 0.000 0.533 27 G N 0.408 109.201 108.800 -0.011 0.000 3.026 27 G HA2 0.509 4.469 3.960 0.001 0.000 0.208 27 G HA3 0.509 4.469 3.960 0.001 0.000 0.208 27 G C 0.253 175.149 174.900 -0.008 0.000 1.169 27 G CA 0.005 45.098 45.100 -0.012 0.000 0.788 27 G HN 0.882 nan 8.290 nan 0.000 0.533 28 A N -0.124 122.694 122.820 -0.004 0.000 2.427 28 A HA 0.550 4.871 4.320 0.001 0.000 0.298 28 A C 0.265 177.851 177.584 0.004 0.000 1.036 28 A CA -0.550 51.486 52.037 -0.002 0.000 0.701 28 A CB 1.199 20.198 19.000 -0.003 0.000 1.250 28 A HN 0.016 nan 8.150 nan 0.000 0.412 29 D N 0.772 121.176 120.400 0.008 0.000 2.234 29 D HA 0.000 4.641 4.640 0.001 0.000 0.205 29 D C -0.147 176.163 176.300 0.017 0.000 0.962 29 D CA 1.231 55.238 54.000 0.013 0.000 0.855 29 D CB 0.511 41.321 40.800 0.016 0.000 0.951 29 D HN 0.621 nan 8.370 nan 0.000 0.500 30 D N -0.335 120.075 120.400 0.017 0.000 2.687 30 D HA 0.288 4.928 4.640 0.001 0.000 0.264 30 D C -0.511 175.798 176.300 0.015 0.000 1.091 30 D CA -0.312 53.700 54.000 0.020 0.000 1.123 30 D CB 1.848 42.664 40.800 0.027 0.000 1.407 30 D HN -0.302 nan 8.370 nan 0.000 0.591 31 T N 0.662 115.226 114.554 0.017 0.000 2.842 31 T HA 0.419 4.770 4.350 0.001 0.000 0.308 31 T C -0.347 174.357 174.700 0.007 0.000 1.041 31 T CA -0.474 61.632 62.100 0.009 0.000 0.964 31 T CB 0.854 69.727 68.868 0.008 0.000 0.972 31 T HN 0.016 nan 8.240 nan 0.000 0.460 32 V N 5.580 125.495 119.914 0.001 0.000 2.459 32 V HA 0.577 4.697 4.120 0.001 0.000 0.295 32 V C -0.219 175.866 176.094 -0.015 0.000 1.029 32 V CA -0.815 61.483 62.300 -0.002 0.000 0.874 32 V CB 1.520 33.343 31.823 -0.000 0.000 0.985 32 V HN 0.717 nan 8.190 nan 0.000 0.438 33 L N 2.681 123.888 121.223 -0.027 0.000 2.341 33 L HA 0.624 4.964 4.340 0.001 0.000 0.267 33 L C -0.077 176.766 176.870 -0.045 0.000 1.009 33 L CA -0.856 53.960 54.840 -0.040 0.000 0.819 33 L CB 2.109 44.133 42.059 -0.058 0.000 1.323 33 L HN 0.443 nan 8.230 nan 0.000 0.425 34 E N 1.919 122.093 120.200 -0.043 0.000 2.180 34 E HA 0.080 4.430 4.350 0.001 0.000 0.283 34 E C -0.397 176.172 176.600 -0.053 0.000 1.061 34 E CA -0.343 56.033 56.400 -0.040 0.000 0.861 34 E CB 0.933 30.613 29.700 -0.032 0.000 1.056 34 E HN 0.396 nan 8.360 nan 0.000 0.407 35 E N 1.686 121.853 120.200 -0.055 0.000 3.552 35 E HA -0.168 4.182 4.350 0.001 0.000 0.327 35 E C -1.081 175.472 176.600 -0.077 0.000 0.876 35 E CA 0.829 57.188 56.400 -0.069 0.000 1.034 35 E CB 0.224 29.892 29.700 -0.054 0.000 1.077 35 E HN 0.193 nan 8.360 nan 0.000 0.494 36 V N 5.901 125.755 119.914 -0.101 0.000 3.019 36 V HA 0.101 4.221 4.120 0.001 0.000 0.248 36 V C -1.072 174.938 176.094 -0.141 0.000 1.660 36 V CA -0.683 61.552 62.300 -0.109 0.000 0.874 36 V CB 1.055 32.806 31.823 -0.121 0.000 1.161 36 V HN 0.828 nan 8.190 nan 0.000 0.491 37 N N 4.926 123.567 118.700 -0.099 0.000 2.454 37 N HA 0.440 5.181 4.740 0.001 0.000 0.254 37 N C -0.885 174.540 175.510 -0.142 0.000 1.228 37 N CA 0.434 53.430 53.050 -0.090 0.000 0.900 37 N CB 0.993 39.459 38.487 -0.035 0.000 1.089 37 N HN 0.713 nan 8.380 nan 0.000 0.449 38 L N 3.270 124.395 121.223 -0.164 0.000 2.422 38 L HA 0.471 4.812 4.340 0.001 0.000 0.264 38 L C -2.015 174.900 176.870 0.074 0.000 0.984 38 L CA -1.674 53.070 54.840 -0.161 0.000 0.819 38 L CB 2.548 44.271 42.059 -0.560 0.000 1.330 38 L HN 0.437 nan 8.230 nan 0.000 0.410 39 P HA 0.390 nan 4.420 nan 0.000 0.273 39 P C -0.109 177.342 177.300 0.253 0.000 1.250 39 P CA 0.259 63.456 63.100 0.163 0.000 0.793 39 P CB 1.074 32.831 31.700 0.094 0.000 1.011 40 G N 0.045 108.975 108.800 0.216 0.000 2.555 40 G HA2 0.011 3.972 3.960 0.001 0.000 0.686 40 G HA3 0.011 3.972 3.960 0.001 0.000 0.686 40 G C -0.603 174.438 174.900 0.235 0.000 1.275 40 G CA -0.487 44.738 45.100 0.208 0.000 0.871 40 G HN 0.934 nan 8.290 nan 0.000 0.603 41 R N -0.472 120.112 120.500 0.141 0.000 2.583 41 R HA 0.821 5.161 4.340 0.001 0.000 0.268 41 R C 0.265 176.620 176.300 0.092 0.000 1.101 41 R CA -0.255 55.881 56.100 0.059 0.000 1.180 41 R CB 1.014 31.287 30.300 -0.045 0.000 1.128 41 R HN 1.333 nan 8.270 nan 0.000 0.568 42 W N -1.188 119.960 121.300 -0.254 0.000 3.137 42 W HA 0.524 5.184 4.660 0.001 0.000 0.324 42 W C -1.768 174.627 176.519 -0.207 0.000 1.253 42 W CA -1.227 55.894 57.345 -0.373 0.000 1.183 42 W CB 0.940 29.991 29.460 -0.682 0.000 1.424 42 W HN 0.469 nan 8.180 nan 0.000 0.566 43 K N 2.854 123.381 120.400 0.213 0.000 2.259 43 K HA 0.443 4.763 4.320 0.001 0.000 0.252 43 K C -2.271 174.528 176.600 0.332 0.000 0.936 43 K CA -1.687 54.661 56.287 0.102 0.000 0.810 43 K CB 2.580 35.110 32.500 0.050 0.000 1.143 43 K HN 0.064 nan 8.250 nan 0.000 0.427 44 P HA 0.066 nan 4.420 nan 0.000 0.272 44 P C -1.145 176.231 177.300 0.127 0.000 1.223 44 P CA -0.171 63.089 63.100 0.266 0.000 0.784 44 P CB 1.083 32.910 31.700 0.211 0.000 0.923 45 K N 1.915 122.383 120.400 0.113 0.000 2.546 45 K HA 0.604 4.924 4.320 0.001 0.000 0.264 45 K C -1.927 174.723 176.600 0.083 0.000 0.937 45 K CA -0.643 55.694 56.287 0.082 0.000 0.833 45 K CB 1.011 33.560 32.500 0.081 0.000 1.378 45 K HN 0.214 nan 8.250 nan 0.000 0.432 46 L N 4.347 125.624 121.223 0.090 0.000 2.354 46 L HA 0.654 4.994 4.340 0.001 0.000 0.269 46 L C -0.289 176.689 176.870 0.180 0.000 1.005 46 L CA -0.670 54.253 54.840 0.139 0.000 0.819 46 L CB 1.723 43.849 42.059 0.113 0.000 1.311 46 L HN 0.711 nan 8.230 nan 0.000 0.423 47 I N -0.854 119.828 120.570 0.187 0.000 3.600 47 I HA 0.924 5.094 4.170 0.001 0.000 0.302 47 I C 0.136 176.286 176.117 0.056 0.000 1.175 47 I CA -0.916 60.459 61.300 0.125 0.000 1.059 47 I CB 0.989 39.027 38.000 0.062 0.000 1.359 47 I HN 0.624 nan 8.210 nan 0.000 0.468 48 G N 0.125 108.911 108.800 -0.024 0.000 3.137 48 G HA2 0.114 4.075 3.960 0.001 0.000 0.686 48 G HA3 0.114 4.075 3.960 0.001 0.000 0.686 48 G C 0.280 175.036 174.900 -0.240 0.000 0.988 48 G CA -0.242 44.796 45.100 -0.103 0.000 0.789 48 G HN 1.614 nan 8.290 nan 0.000 0.544 49 G N 1.767 110.457 108.800 -0.183 0.000 3.496 49 G HA2 0.641 4.601 3.960 0.001 0.000 0.273 49 G HA3 0.641 4.601 3.960 0.001 0.000 0.273 49 G C 0.630 175.409 174.900 -0.201 0.000 1.279 49 G CA 0.617 45.605 45.100 -0.186 0.000 1.041 49 G HN 2.237 nan 8.290 nan 0.000 0.539 50 I N -5.197 115.216 120.570 -0.263 0.000 2.560 50 I HA 0.263 4.433 4.170 0.001 0.000 0.301 50 I C 0.302 176.350 176.117 -0.114 0.000 1.842 50 I CA 0.190 61.397 61.300 -0.155 0.000 1.087 50 I CB 0.184 38.132 38.000 -0.086 0.000 1.659 50 I HN 0.926 nan 8.210 nan 0.000 0.514 51 G N 3.321 112.076 108.800 -0.074 0.000 2.203 51 G HA2 0.334 4.294 3.960 0.001 0.000 0.263 51 G HA3 0.334 4.294 3.960 0.001 0.000 0.263 51 G C 1.042 175.939 174.900 -0.005 0.000 1.012 51 G CA 0.804 45.888 45.100 -0.027 0.000 0.749 51 G HN 3.110 nan 8.290 nan 0.000 0.512 52 G N -2.125 106.664 108.800 -0.017 0.000 2.435 52 G HA2 0.450 4.410 3.960 0.001 0.000 0.603 52 G HA3 0.450 4.410 3.960 0.001 0.000 0.603 52 G C -0.324 174.560 174.900 -0.027 0.000 1.496 52 G CA -0.302 44.846 45.100 0.080 0.000 0.896 52 G HN 0.936 nan 8.290 nan 0.000 0.657 53 F N -0.266 119.690 119.950 0.010 0.000 2.426 53 F HA 0.598 5.125 4.527 0.000 0.000 0.309 53 F C 1.290 177.097 175.800 0.012 0.000 1.246 53 F CA -0.239 57.767 58.000 0.011 0.000 1.229 53 F CB 0.751 39.760 39.000 0.014 0.000 1.255 53 F HN 0.536 nan 8.300 nan 0.000 0.558 54 V N -1.014 119.015 119.914 0.192 0.000 2.638 54 V HA 0.557 4.678 4.120 0.001 0.000 0.306 54 V C -0.759 175.396 176.094 0.102 0.000 1.052 54 V CA -1.404 60.958 62.300 0.104 0.000 0.885 54 V CB 1.381 33.240 31.823 0.060 0.000 0.999 54 V HN 0.619 nan 8.190 nan 0.000 0.424 55 K N 2.748 123.195 120.400 0.079 0.000 2.098 55 K HA 0.938 5.259 4.320 0.001 0.000 0.258 55 K C -0.630 176.002 176.600 0.053 0.000 0.973 55 K CA -0.659 55.673 56.287 0.075 0.000 0.898 55 K CB 2.171 34.716 32.500 0.074 0.000 1.057 55 K HN 0.999 nan 8.250 nan 0.000 0.447 56 V N -1.755 118.189 119.914 0.050 0.000 3.314 56 V HA 0.458 4.578 4.120 0.001 0.000 0.285 56 V C -1.882 174.199 176.094 -0.023 0.000 1.630 56 V CA -1.482 60.819 62.300 0.001 0.000 1.054 56 V CB 1.588 33.419 31.823 0.014 0.000 1.191 56 V HN 0.787 nan 8.190 nan 0.000 0.472 57 R N 1.032 121.459 120.500 -0.121 0.000 2.387 57 R HA 0.592 4.933 4.340 0.001 0.000 0.314 57 R C -0.675 175.622 176.300 -0.005 0.000 0.958 57 R CA -0.586 55.381 56.100 -0.221 0.000 0.846 57 R CB 2.048 31.785 30.300 -0.938 0.000 1.147 57 R HN 0.883 nan 8.270 nan 0.000 0.447 58 Q N 3.223 123.050 119.800 0.046 0.000 2.307 58 Q HA 0.147 4.487 4.340 0.001 0.000 0.259 58 Q C -1.235 174.807 176.000 0.070 0.000 0.998 58 Q CA 0.076 55.946 55.803 0.111 0.000 0.923 58 Q CB 0.421 29.221 28.738 0.104 0.000 1.196 58 Q HN 0.505 nan 8.270 nan 0.000 0.416 59 Y N 1.332 121.671 120.300 0.065 0.000 2.730 59 Y HA 0.562 5.113 4.550 0.000 0.000 0.325 59 Y C -0.314 175.623 175.900 0.062 0.000 1.132 59 Y CA -0.978 57.172 58.100 0.083 0.000 1.206 59 Y CB 1.745 40.229 38.460 0.041 0.000 1.390 59 Y HN 0.538 nan 8.280 nan 0.000 0.555 60 D N -0.483 120.045 120.400 0.213 0.000 2.769 60 D HA 0.176 4.816 4.640 0.001 0.000 0.219 60 D C -1.421 174.942 176.300 0.105 0.000 1.245 60 D CA -0.612 53.461 54.000 0.122 0.000 0.801 60 D CB 1.906 42.760 40.800 0.089 0.000 1.598 60 D HN 0.631 nan 8.370 nan 0.000 0.485 61 Q N -0.466 119.380 119.800 0.076 0.000 2.435 61 Q HA -0.158 4.182 4.340 0.001 0.000 0.312 61 Q C -0.421 175.616 176.000 0.062 0.000 1.333 61 Q CA 0.425 56.264 55.803 0.061 0.000 0.883 61 Q CB -1.210 27.560 28.738 0.052 0.000 1.170 61 Q HN 0.204 nan 8.270 nan 0.000 0.443 62 V N 0.173 120.122 119.914 0.059 0.000 2.567 62 V HA 0.317 4.438 4.120 0.001 0.000 0.289 62 V C -1.798 174.308 176.094 0.020 0.000 1.049 62 V CA -1.811 60.512 62.300 0.038 0.000 0.969 62 V CB 1.184 33.017 31.823 0.018 0.000 0.995 62 V HN 0.064 nan 8.190 nan 0.000 0.471 63 P HA 0.213 nan 4.420 nan 0.000 0.269 63 P C -0.548 176.751 177.300 -0.002 0.000 1.263 63 P CA 0.442 63.547 63.100 0.008 0.000 0.813 63 P CB 0.172 31.876 31.700 0.005 0.000 0.868 64 I N 1.416 121.988 120.570 0.003 0.000 3.239 64 I HA 0.676 4.847 4.170 0.001 0.000 0.314 64 I C -1.356 174.768 176.117 0.012 0.000 1.126 64 I CA -1.581 59.718 61.300 -0.002 0.000 0.973 64 I CB 2.548 40.542 38.000 -0.010 0.000 1.252 64 I HN 0.242 nan 8.210 nan 0.000 0.463 65 E N 3.017 123.224 120.200 0.012 0.000 2.308 65 E HA 0.595 4.946 4.350 0.001 0.000 0.275 65 E C -1.933 174.677 176.600 0.016 0.000 0.890 65 E CA -0.706 55.709 56.400 0.026 0.000 0.754 65 E CB 2.255 31.968 29.700 0.021 0.000 1.207 65 E HN 0.551 nan 8.360 nan 0.000 0.426 66 I N 3.342 123.926 120.570 0.022 0.000 2.466 66 I HA 0.175 4.345 4.170 0.001 0.000 0.289 66 I C 0.285 176.366 176.117 -0.059 0.000 1.026 66 I CA -0.830 60.458 61.300 -0.019 0.000 1.078 66 I CB 1.089 39.066 38.000 -0.038 0.000 1.249 66 I HN 0.774 nan 8.210 nan 0.000 0.429 67 C N 5.089 124.346 119.300 -0.070 0.000 3.826 67 C HA -0.170 4.291 4.460 0.001 0.000 0.290 67 C C 1.667 176.622 174.990 -0.058 0.000 1.472 67 C CA 1.277 60.242 59.018 -0.087 0.000 2.031 67 C CB -2.537 25.112 27.740 -0.152 0.000 1.300 67 C HN 1.293 nan 8.230 nan 0.000 0.682 68 G N -1.837 106.982 108.800 0.031 0.000 2.194 68 G HA2 -0.212 3.748 3.960 0.001 0.000 0.236 68 G HA3 -0.212 3.748 3.960 0.001 0.000 0.236 68 G C -0.145 174.894 174.900 0.232 0.000 0.987 68 G CA 0.293 45.462 45.100 0.116 0.000 0.635 68 G HN 0.836 nan 8.290 nan 0.000 0.520 69 H N 1.454 120.525 119.070 0.002 0.000 2.723 69 H HA 0.392 4.948 4.556 0.001 0.000 0.294 69 H C 0.019 175.348 175.328 0.001 0.000 1.079 69 H CA -0.307 55.743 56.048 0.002 0.000 1.411 69 H CB 0.596 30.359 29.762 0.003 0.000 1.439 69 H HN 0.218 nan 8.280 nan 0.000 0.474 70 K N 3.045 123.505 120.400 0.100 0.000 2.227 70 K HA 0.448 4.768 4.320 0.001 0.000 0.280 70 K C -0.705 175.918 176.600 0.039 0.000 1.041 70 K CA -0.350 55.968 56.287 0.053 0.000 0.905 70 K CB 2.017 34.534 32.500 0.028 0.000 1.068 70 K HN 0.190 nan 8.250 nan 0.000 0.470 71 V N 3.467 123.403 119.914 0.037 0.000 3.156 71 V HA 0.501 4.622 4.120 0.001 0.000 0.306 71 V C -1.726 174.384 176.094 0.026 0.000 1.468 71 V CA -0.932 61.388 62.300 0.032 0.000 1.047 71 V CB 2.138 33.986 31.823 0.043 0.000 1.078 71 V HN 0.668 nan 8.190 nan 0.000 0.468 72 I N 1.417 122.003 120.570 0.026 0.000 2.500 72 I HA 0.771 4.941 4.170 0.001 0.000 0.286 72 I C -0.149 175.985 176.117 0.029 0.000 1.063 72 I CA -0.110 61.206 61.300 0.026 0.000 1.062 72 I CB 1.820 39.834 38.000 0.024 0.000 1.223 72 I HN 0.804 nan 8.210 nan 0.000 0.435 73 G N 2.763 111.582 108.800 0.032 0.000 2.655 73 G HA2 0.348 4.309 3.960 0.001 0.000 0.296 73 G HA3 0.348 4.309 3.960 0.001 0.000 0.296 73 G C -0.847 174.080 174.900 0.046 0.000 1.485 73 G CA -0.631 44.491 45.100 0.037 0.000 0.869 73 G HN 0.380 nan 8.290 nan 0.000 0.540 74 T N 0.133 114.722 114.554 0.058 0.000 2.581 74 T HA 0.204 4.554 4.350 0.001 0.000 0.227 74 T C 0.315 175.056 174.700 0.068 0.000 1.023 74 T CA 0.467 62.612 62.100 0.076 0.000 1.158 74 T CB 0.198 69.106 68.868 0.067 0.000 1.013 74 T HN 0.870 nan 8.240 nan 0.000 0.462 75 V N 4.346 124.314 119.914 0.090 0.000 2.971 75 V HA 0.523 4.644 4.120 0.001 0.000 0.309 75 V C -0.236 175.913 176.094 0.092 0.000 1.130 75 V CA -1.068 61.266 62.300 0.057 0.000 0.964 75 V CB 2.182 34.009 31.823 0.006 0.000 1.029 75 V HN 0.728 nan 8.190 nan 0.000 0.427 76 L N 3.447 124.707 121.223 0.062 0.000 2.329 76 L HA 0.806 5.146 4.340 0.001 0.000 0.279 76 L C -0.910 175.979 176.870 0.031 0.000 1.014 76 L CA -0.875 54.012 54.840 0.078 0.000 0.814 76 L CB 1.860 43.952 42.059 0.055 0.000 1.257 76 L HN 0.308 nan 8.230 nan 0.000 0.424 77 V N 1.705 121.644 119.914 0.041 0.000 2.588 77 V HA 0.972 5.093 4.120 0.001 0.000 0.304 77 V C 0.301 176.373 176.094 -0.038 0.000 1.042 77 V CA -0.122 62.161 62.300 -0.028 0.000 0.877 77 V CB 1.466 33.241 31.823 -0.079 0.000 0.996 77 V HN 1.059 nan 8.190 nan 0.000 0.425 78 G N 5.623 114.396 108.800 -0.045 0.000 2.352 78 G HA2 0.237 4.197 3.960 0.001 0.000 0.283 78 G HA3 0.237 4.197 3.960 0.001 0.000 0.283 78 G C -3.426 171.458 174.900 -0.025 0.000 1.308 78 G CA -0.879 44.196 45.100 -0.041 0.000 0.892 78 G HN 0.430 nan 8.290 nan 0.000 0.504 79 P HA 0.328 nan 4.420 nan 0.000 0.254 79 P C -0.372 176.924 177.300 -0.008 0.000 1.186 79 P CA 1.146 64.240 63.100 -0.010 0.000 0.868 79 P CB 0.672 32.370 31.700 -0.003 0.000 0.856 80 T N 4.175 118.722 114.554 -0.011 0.000 3.483 80 T HA 0.304 4.655 4.350 0.001 0.000 0.329 80 T C -2.556 172.136 174.700 -0.013 0.000 1.014 80 T CA -1.912 60.182 62.100 -0.011 0.000 1.056 80 T CB 1.092 69.953 68.868 -0.012 0.000 1.090 80 T HN 0.070 nan 8.240 nan 0.000 0.460 81 P HA 0.341 nan 4.420 nan 0.000 0.311 81 P C -0.145 177.147 177.300 -0.012 0.000 1.543 81 P CA 0.307 63.400 63.100 -0.011 0.000 0.766 81 P CB -0.801 30.893 31.700 -0.010 0.000 1.711 82 A N -0.442 122.370 122.820 -0.014 0.000 2.290 82 A HA 0.175 4.496 4.320 0.001 0.000 0.274 82 A C -1.048 176.526 177.584 -0.017 0.000 0.892 82 A CA -0.859 51.169 52.037 -0.015 0.000 0.688 82 A CB -0.443 18.550 19.000 -0.013 0.000 0.951 82 A HN 0.053 nan 8.150 nan 0.000 0.344 83 N N -0.041 118.648 118.700 -0.018 0.000 2.530 83 N HA 0.611 5.351 4.740 0.001 0.000 0.277 83 N C -0.836 174.664 175.510 -0.017 0.000 1.168 83 N CA -0.089 52.949 53.050 -0.020 0.000 0.979 83 N CB 1.909 40.383 38.487 -0.022 0.000 1.141 83 N HN 0.749 nan 8.380 nan 0.000 0.459 84 V N 2.519 122.423 119.914 -0.016 0.000 2.851 84 V HA 0.457 4.577 4.120 0.001 0.000 0.307 84 V C -0.861 175.226 176.094 -0.011 0.000 1.129 84 V CA -0.634 61.658 62.300 -0.012 0.000 0.932 84 V CB 2.176 33.993 31.823 -0.010 0.000 1.024 84 V HN 0.486 nan 8.190 nan 0.000 0.426 85 I N 4.847 125.411 120.570 -0.010 0.000 2.411 85 I HA 0.638 4.808 4.170 0.001 0.000 0.284 85 I C 0.615 176.729 176.117 -0.004 0.000 1.012 85 I CA -0.095 61.201 61.300 -0.007 0.000 1.119 85 I CB 1.716 39.709 38.000 -0.011 0.000 1.261 85 I HN 0.734 nan 8.210 nan 0.000 0.448 86 G N 4.615 113.416 108.800 0.001 0.000 3.107 86 G HA2 0.415 4.375 3.960 0.001 0.000 0.232 86 G HA3 0.415 4.375 3.960 0.001 0.000 0.232 86 G C 0.569 175.473 174.900 0.006 0.000 1.339 86 G CA -0.486 44.616 45.100 0.003 0.000 1.033 86 G HN 0.549 nan 8.290 nan 0.000 0.567 87 R N 0.407 120.913 120.500 0.009 0.000 2.148 87 R HA -0.084 4.256 4.340 0.001 0.000 0.227 87 R C 2.398 178.707 176.300 0.015 0.000 1.103 87 R CA 1.277 57.384 56.100 0.011 0.000 0.983 87 R CB -0.221 30.086 30.300 0.012 0.000 0.874 87 R HN 0.671 nan 8.270 nan 0.000 0.451 88 N N 1.577 120.287 118.700 0.017 0.000 2.137 88 N HA -0.220 4.520 4.740 0.001 0.000 0.190 88 N C 1.513 177.036 175.510 0.021 0.000 1.017 88 N CA 1.566 54.629 53.050 0.021 0.000 0.859 88 N CB -0.275 38.227 38.487 0.024 0.000 1.002 88 N HN 0.301 nan 8.380 nan 0.000 0.428 89 L N -0.589 120.645 121.223 0.019 0.000 2.513 89 L HA 0.240 4.580 4.340 0.001 0.000 0.222 89 L C 2.529 179.413 176.870 0.022 0.000 1.096 89 L CA 0.027 54.879 54.840 0.021 0.000 0.857 89 L CB -0.155 41.914 42.059 0.017 0.000 1.026 89 L HN -0.004 nan 8.230 nan 0.000 0.469 90 M N -0.061 119.550 119.600 0.017 0.000 2.319 90 M HA -0.118 4.363 4.480 0.001 0.000 0.265 90 M C 2.447 178.762 176.300 0.026 0.000 1.068 90 M CA 1.996 57.307 55.300 0.018 0.000 1.118 90 M CB -0.555 32.052 32.600 0.011 0.000 1.395 90 M HN 0.414 nan 8.290 nan 0.000 0.435 91 T N -2.025 112.544 114.554 0.024 0.000 2.777 91 T HA -0.132 4.219 4.350 0.001 0.000 0.266 91 T C 1.807 176.525 174.700 0.031 0.000 1.040 91 T CA 0.814 62.929 62.100 0.025 0.000 1.141 91 T CB -0.301 68.580 68.868 0.021 0.000 0.868 91 T HN 0.216 nan 8.240 nan 0.000 0.444 92 Q N 1.279 121.098 119.800 0.032 0.000 2.297 92 Q HA 0.033 4.373 4.340 0.001 0.000 0.208 92 Q C 2.315 178.343 176.000 0.047 0.000 0.981 92 Q CA 1.332 57.156 55.803 0.034 0.000 0.876 92 Q CB -0.445 28.313 28.738 0.032 0.000 0.921 92 Q HN 0.931 nan 8.270 nan 0.000 0.446 93 I N -5.888 114.722 120.570 0.066 0.000 4.181 93 I HA 0.376 4.547 4.170 0.001 0.000 0.331 93 I C 0.822 177.019 176.117 0.133 0.000 1.312 93 I CA 0.651 62.030 61.300 0.131 0.000 1.146 93 I CB 0.418 38.519 38.000 0.168 0.000 1.074 93 I HN 0.106 nan 8.210 nan 0.000 0.402 94 G N 2.398 111.243 108.800 0.075 0.000 2.248 94 G HA2 -0.287 3.673 3.960 0.001 0.000 0.263 94 G HA3 -0.287 3.673 3.960 0.001 0.000 0.263 94 G C 0.119 175.054 174.900 0.058 0.000 1.082 94 G CA 0.145 45.280 45.100 0.058 0.000 0.863 94 G HN 0.619 nan 8.290 nan 0.000 0.495 95 C N 1.649 120.977 119.300 0.046 0.000 2.593 95 C HA 0.843 5.303 4.460 0.001 0.000 0.409 95 C C 1.250 176.254 174.990 0.024 0.000 1.304 95 C CA 0.842 59.877 59.018 0.029 0.000 2.007 95 C CB -0.209 27.541 27.740 0.015 0.000 2.614 95 C HN 1.059 nan 8.230 nan 0.000 0.585 96 T N 4.349 118.917 114.554 0.023 0.000 2.831 96 T HA 0.609 4.959 4.350 0.001 0.000 0.287 96 T C -0.747 173.970 174.700 0.029 0.000 1.070 96 T CA -0.858 61.256 62.100 0.024 0.000 1.010 96 T CB 0.882 69.763 68.868 0.022 0.000 1.264 96 T HN 0.614 nan 8.240 nan 0.000 0.532 97 L N 1.702 122.951 121.223 0.044 0.000 2.307 97 L HA 0.523 4.863 4.340 0.001 0.000 0.282 97 L C -0.001 176.929 176.870 0.100 0.000 1.051 97 L CA -0.867 54.017 54.840 0.073 0.000 0.804 97 L CB 0.858 42.973 42.059 0.094 0.000 1.197 97 L HN 0.629 nan 8.230 nan 0.000 0.431 98 N N 3.589 122.369 118.700 0.133 0.000 2.238 98 N HA 0.721 5.461 4.740 0.001 0.000 0.302 98 N C -1.091 174.607 175.510 0.314 0.000 1.072 98 N CA -0.355 52.773 53.050 0.130 0.000 0.792 98 N CB 2.854 41.374 38.487 0.055 0.000 1.425 98 N HN 0.413 nan 8.380 nan 0.000 0.478 99 F N 0.000 119.941 119.950 -0.016 0.000 2.286 99 F HA 0.000 4.528 4.527 0.001 0.000 0.279 99 F CA 0.000 57.990 58.000 -0.016 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