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 2bpv_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG 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 0.000 177.309 177.300 0.015 0.000 1.155 1 P CA 0.000 63.117 63.100 0.028 0.000 0.800 1 P CB 0.000 31.719 31.700 0.032 0.000 0.726 2 Q N 0.687 120.499 119.800 0.020 0.000 2.333 2 Q HA 0.690 5.032 4.340 0.003 0.000 0.265 2 Q C -1.208 174.805 176.000 0.022 0.000 0.989 2 Q CA -0.574 55.240 55.803 0.017 0.000 0.842 2 Q CB 0.856 29.607 28.738 0.022 0.000 1.262 2 Q HN 0.378 nan 8.270 nan 0.000 0.451 3 I N 3.890 124.468 120.570 0.013 0.000 2.362 3 I HA 0.286 4.458 4.170 0.003 0.000 0.289 3 I C 0.332 176.454 176.117 0.008 0.000 0.994 3 I CA -0.749 60.561 61.300 0.017 0.000 1.158 3 I CB 1.811 39.816 38.000 0.007 0.000 1.315 3 I HN 0.670 nan 8.210 nan 0.000 0.451 4 T N 3.839 118.410 114.554 0.028 0.000 2.874 4 T HA 0.338 4.690 4.350 0.003 0.000 0.281 4 T C 0.448 175.122 174.700 -0.042 0.000 0.994 4 T CA -0.733 61.358 62.100 -0.015 0.000 1.015 4 T CB 1.583 70.490 68.868 0.065 0.000 1.028 4 T HN 0.256 nan 8.240 nan 0.000 0.523 5 L N 0.512 121.632 121.223 -0.170 0.000 2.791 5 L HA 0.335 4.676 4.340 0.003 0.000 0.239 5 L C 1.152 177.959 176.870 -0.105 0.000 1.203 5 L CA -0.460 54.298 54.840 -0.135 0.000 1.002 5 L CB -1.695 40.266 42.059 -0.165 0.000 1.295 5 L HN 0.808 nan 8.230 nan 0.000 0.504 6 W N 0.430 121.725 121.300 -0.008 0.000 2.388 6 W HA -0.119 4.542 4.660 0.002 0.000 0.294 6 W C 1.081 177.595 176.519 -0.009 0.000 1.212 6 W CA 0.212 57.552 57.345 -0.008 0.000 1.271 6 W CB 0.210 29.667 29.460 -0.005 0.000 1.126 6 W HN 0.187 nan 8.180 nan 0.000 0.535 7 Q N -0.985 118.947 119.800 0.221 0.000 2.445 7 Q HA 0.382 4.724 4.340 0.003 0.000 0.281 7 Q C -0.319 175.721 176.000 0.066 0.000 1.101 7 Q CA -0.937 54.939 55.803 0.122 0.000 0.833 7 Q CB 1.020 29.820 28.738 0.104 0.000 1.416 7 Q HN -0.153 nan 8.270 nan 0.000 0.451 8 R N 2.030 122.556 120.500 0.042 0.000 2.489 8 R HA 0.121 4.463 4.340 0.003 0.000 0.287 8 R C -1.897 174.414 176.300 0.019 0.000 1.053 8 R CA -1.114 54.998 56.100 0.020 0.000 1.036 8 R CB 0.052 30.360 30.300 0.013 0.000 0.966 8 R HN 0.384 nan 8.270 nan 0.000 0.432 9 P HA 0.049 nan 4.420 nan 0.000 0.237 9 P C -0.793 176.510 177.300 0.004 0.000 1.788 9 P CA 0.215 63.318 63.100 0.006 0.000 1.061 9 P CB 0.070 31.767 31.700 -0.006 0.000 1.967 10 L N 2.881 124.109 121.223 0.009 0.000 2.312 10 L HA 0.496 4.838 4.340 0.003 0.000 0.281 10 L C 0.838 177.713 176.870 0.008 0.000 1.070 10 L CA -0.771 54.072 54.840 0.006 0.000 0.805 10 L CB 1.575 43.639 42.059 0.008 0.000 1.174 10 L HN 0.114 nan 8.230 nan 0.000 0.434 11 V N -0.990 118.928 119.914 0.006 0.000 3.130 11 V HA 0.619 4.740 4.120 0.003 0.000 0.310 11 V C -0.206 175.894 176.094 0.009 0.000 1.158 11 V CA -0.679 61.626 62.300 0.009 0.000 1.029 11 V CB 1.893 33.720 31.823 0.007 0.000 1.057 11 V HN 0.626 nan 8.190 nan 0.000 0.436 12 T N 3.960 118.522 114.554 0.013 0.000 2.806 12 T HA 0.710 5.062 4.350 0.003 0.000 0.290 12 T C -0.054 174.655 174.700 0.014 0.000 0.966 12 T CA 0.065 62.172 62.100 0.012 0.000 1.060 12 T CB 0.584 69.460 68.868 0.013 0.000 0.927 12 T HN 0.962 nan 8.240 nan 0.000 0.485 13 I N -0.300 120.275 120.570 0.009 0.000 2.740 13 I HA 0.741 4.913 4.170 0.003 0.000 0.303 13 I C -0.697 175.423 176.117 0.005 0.000 1.044 13 I CA -1.129 60.177 61.300 0.010 0.000 1.064 13 I CB 2.148 40.151 38.000 0.005 0.000 1.249 13 I HN 0.276 nan 8.210 nan 0.000 0.433 14 K N 5.744 126.148 120.400 0.006 0.000 2.376 14 K HA 0.612 4.933 4.320 0.003 0.000 0.257 14 K C -1.968 174.629 176.600 -0.005 0.000 0.939 14 K CA -0.665 55.622 56.287 -0.000 0.000 0.809 14 K CB 2.239 34.740 32.500 0.002 0.000 1.121 14 K HN 0.883 nan 8.250 nan 0.000 0.425 15 I N 2.267 122.828 120.570 -0.014 0.000 2.548 15 I HA 0.278 4.449 4.170 0.003 0.000 0.287 15 I C 0.295 176.393 176.117 -0.032 0.000 1.103 15 I CA 0.177 61.463 61.300 -0.023 0.000 1.049 15 I CB 1.518 39.500 38.000 -0.029 0.000 1.232 15 I HN 0.885 nan 8.210 nan 0.000 0.429 16 G N 4.696 113.476 108.800 -0.033 0.000 2.249 16 G HA2 -0.126 3.836 3.960 0.003 0.000 0.273 16 G HA3 -0.126 3.836 3.960 0.003 0.000 0.273 16 G C 1.054 175.938 174.900 -0.026 0.000 1.036 16 G CA 0.526 45.604 45.100 -0.037 0.000 0.824 16 G HN 2.050 nan 8.290 nan 0.000 0.504 17 G N -1.801 106.988 108.800 -0.018 0.000 2.267 17 G HA2 -0.296 3.666 3.960 0.003 0.000 0.257 17 G HA3 -0.296 3.666 3.960 0.003 0.000 0.257 17 G C 0.433 175.325 174.900 -0.013 0.000 0.998 17 G CA 1.156 46.248 45.100 -0.014 0.000 0.620 17 G HN 1.230 nan 8.290 nan 0.000 0.529 18 Q N 0.071 119.861 119.800 -0.017 0.000 2.288 18 Q HA 0.659 5.000 4.340 0.003 0.000 0.254 18 Q C 0.223 176.215 176.000 -0.012 0.000 0.932 18 Q CA -0.297 55.496 55.803 -0.016 0.000 0.902 18 Q CB 1.366 30.091 28.738 -0.022 0.000 1.203 18 Q HN 0.423 nan 8.270 nan 0.000 0.415 19 L N 2.999 124.217 121.223 -0.009 0.000 2.292 19 L HA 0.446 4.788 4.340 0.003 0.000 0.284 19 L C -0.098 176.768 176.870 -0.006 0.000 1.065 19 L CA -0.157 54.680 54.840 -0.005 0.000 0.806 19 L CB 0.767 42.825 42.059 -0.003 0.000 1.175 19 L HN 0.481 nan 8.230 nan 0.000 0.431 20 K N 2.103 122.500 120.400 -0.005 0.000 2.480 20 K HA 0.437 4.759 4.320 0.003 0.000 0.258 20 K C -1.232 175.367 176.600 -0.003 0.000 0.990 20 K CA -0.886 55.397 56.287 -0.006 0.000 0.857 20 K CB 2.701 35.194 32.500 -0.010 0.000 1.384 20 K HN 0.431 nan 8.250 nan 0.000 0.446 21 E N 0.893 121.091 120.200 -0.003 0.000 2.166 21 E HA 0.577 4.929 4.350 0.003 0.000 0.275 21 E C -1.633 174.965 176.600 -0.002 0.000 0.941 21 E CA -0.602 55.797 56.400 -0.001 0.000 0.784 21 E CB 1.480 31.180 29.700 -0.000 0.000 1.115 21 E HN 0.627 nan 8.360 nan 0.000 0.399 22 A N 3.847 126.666 122.820 -0.002 0.000 2.515 22 A HA 0.554 4.876 4.320 0.003 0.000 0.296 22 A C -1.740 175.842 177.584 -0.004 0.000 1.094 22 A CA -0.779 51.255 52.037 -0.004 0.000 0.718 22 A CB 1.366 20.364 19.000 -0.004 0.000 1.307 22 A HN 0.566 nan 8.150 nan 0.000 0.408 23 L N 1.078 122.297 121.223 -0.006 0.000 2.275 23 L HA 0.538 4.879 4.340 0.003 0.000 0.288 23 L C -0.777 176.087 176.870 -0.011 0.000 1.046 23 L CA -0.245 54.591 54.840 -0.008 0.000 0.805 23 L CB 0.812 42.866 42.059 -0.010 0.000 1.193 23 L HN 0.575 nan 8.230 nan 0.000 0.426 24 L N 5.042 126.258 121.223 -0.012 0.000 2.342 24 L HA 0.281 4.622 4.340 0.003 0.000 0.285 24 L C -0.518 176.342 176.870 -0.018 0.000 1.095 24 L CA -0.111 54.719 54.840 -0.016 0.000 0.843 24 L CB 0.280 42.327 42.059 -0.019 0.000 1.201 24 L HN 0.575 nan 8.230 nan 0.000 0.445 25 D N 1.806 122.195 120.400 -0.017 0.000 2.453 25 D HA 0.115 4.757 4.640 0.003 0.000 0.238 25 D C 1.212 177.501 176.300 -0.018 0.000 1.088 25 D CA -0.386 53.603 54.000 -0.019 0.000 0.854 25 D CB 1.593 42.381 40.800 -0.020 0.000 1.076 25 D HN 0.552 nan 8.370 nan 0.000 0.533 26 T N -0.079 114.464 114.554 -0.019 0.000 3.035 26 T HA 0.016 4.368 4.350 0.003 0.000 0.268 26 T C 1.744 176.435 174.700 -0.016 0.000 1.109 26 T CA 0.767 62.858 62.100 -0.015 0.000 1.119 26 T CB 0.042 68.903 68.868 -0.012 0.000 0.900 26 T HN 0.306 nan 8.240 nan 0.000 0.503 27 G N 0.946 109.733 108.800 -0.022 0.000 2.623 27 G HA2 0.439 4.400 3.960 0.003 0.000 0.214 27 G HA3 0.439 4.400 3.960 0.003 0.000 0.214 27 G C 0.602 175.487 174.900 -0.025 0.000 1.138 27 G CA 0.074 45.160 45.100 -0.024 0.000 0.794 27 G HN 0.821 nan 8.290 nan 0.000 0.535 28 A N 0.703 123.509 122.820 -0.023 0.000 2.309 28 A HA 0.483 4.805 4.320 0.003 0.000 0.290 28 A C 0.761 178.337 177.584 -0.015 0.000 1.206 28 A CA -0.368 51.655 52.037 -0.023 0.000 0.850 28 A CB 0.580 19.566 19.000 -0.022 0.000 1.118 28 A HN 0.078 nan 8.150 nan 0.000 0.523 29 D N 0.986 121.378 120.400 -0.014 0.000 2.149 29 D HA -0.033 4.609 4.640 0.003 0.000 0.201 29 D C 0.121 176.421 176.300 0.001 0.000 0.972 29 D CA 1.421 55.419 54.000 -0.004 0.000 0.835 29 D CB 0.233 41.032 40.800 -0.001 0.000 0.966 29 D HN 0.624 nan 8.370 nan 0.000 0.476 30 D N -0.541 119.858 120.400 -0.001 0.000 2.449 30 D HA 0.282 4.923 4.640 0.003 0.000 0.250 30 D C -0.323 175.980 176.300 0.005 0.000 1.050 30 D CA -0.296 53.708 54.000 0.007 0.000 1.024 30 D CB 1.446 42.254 40.800 0.013 0.000 1.218 30 D HN -0.265 nan 8.370 nan 0.000 0.566 31 T N 0.563 115.125 114.554 0.013 0.000 2.758 31 T HA 0.461 4.813 4.350 0.003 0.000 0.285 31 T C -0.266 174.444 174.700 0.016 0.000 0.981 31 T CA -0.528 61.579 62.100 0.012 0.000 0.965 31 T CB 0.931 69.808 68.868 0.016 0.000 0.927 31 T HN 0.047 nan 8.240 nan 0.000 0.448 32 V N 5.363 125.281 119.914 0.006 0.000 2.487 32 V HA 0.577 4.699 4.120 0.003 0.000 0.298 32 V C -0.384 175.711 176.094 0.001 0.000 1.028 32 V CA -0.901 61.403 62.300 0.007 0.000 0.860 32 V CB 1.593 33.413 31.823 -0.004 0.000 0.991 32 V HN 0.726 nan 8.190 nan 0.000 0.427 33 L N 2.653 123.878 121.223 0.004 0.000 2.341 33 L HA 0.603 4.944 4.340 0.003 0.000 0.267 33 L C 0.250 177.113 176.870 -0.012 0.000 1.009 33 L CA -0.823 54.013 54.840 -0.007 0.000 0.819 33 L CB 2.330 44.383 42.059 -0.011 0.000 1.323 33 L HN 0.609 nan 8.230 nan 0.000 0.425 34 E N 1.237 121.427 120.200 -0.017 0.000 2.415 34 E HA 0.018 4.370 4.350 0.003 0.000 0.262 34 E C -0.491 176.094 176.600 -0.026 0.000 1.038 34 E CA -0.438 55.950 56.400 -0.020 0.000 0.921 34 E CB 0.456 30.145 29.700 -0.019 0.000 0.950 34 E HN 0.303 nan 8.360 nan 0.000 0.438 35 E N 2.404 122.586 120.200 -0.029 0.000 3.131 35 E HA -0.140 4.211 4.350 0.003 0.000 0.258 35 E C -0.110 176.466 176.600 -0.040 0.000 0.901 35 E CA 1.191 57.568 56.400 -0.038 0.000 0.964 35 E CB -0.118 29.559 29.700 -0.038 0.000 0.903 35 E HN 0.418 nan 8.360 nan 0.000 0.537 36 M N -0.360 119.210 119.600 -0.051 0.000 2.732 36 M HA 0.343 4.825 4.480 0.003 0.000 0.272 36 M C -0.802 175.448 176.300 -0.083 0.000 1.203 36 M CA -0.847 54.416 55.300 -0.061 0.000 0.841 36 M CB 1.838 34.398 32.600 -0.067 0.000 1.685 36 M HN -0.006 nan 8.290 nan 0.000 0.492 37 S N 1.506 117.156 115.700 -0.082 0.000 2.438 37 S HA 0.746 5.218 4.470 0.003 0.000 0.293 37 S C -0.902 173.596 174.600 -0.170 0.000 1.141 37 S CA -0.634 57.513 58.200 -0.087 0.000 1.080 37 S CB 0.153 63.331 63.200 -0.036 0.000 0.978 37 S HN 0.518 nan 8.310 nan 0.000 0.479 38 L N 6.257 127.285 121.223 -0.325 0.000 2.342 38 L HA 0.604 4.945 4.340 0.003 0.000 0.271 38 L C -1.930 174.781 176.870 -0.265 0.000 1.008 38 L CA -2.141 52.410 54.840 -0.481 0.000 0.818 38 L CB 2.114 43.511 42.059 -1.103 0.000 1.296 38 L HN 0.458 nan 8.230 nan 0.000 0.427 39 P HA 0.466 nan 4.420 nan 0.000 0.277 39 P C -0.163 177.230 177.300 0.154 0.000 1.240 39 P CA 0.158 63.283 63.100 0.041 0.000 0.798 39 P CB 1.670 33.381 31.700 0.018 0.000 0.979 40 G N 1.160 110.088 108.800 0.214 0.000 2.498 40 G HA2 -0.072 3.889 3.960 0.003 0.000 0.651 40 G HA3 -0.072 3.889 3.960 0.003 0.000 0.651 40 G C -1.110 173.969 174.900 0.297 0.000 1.284 40 G CA -0.974 44.268 45.100 0.236 0.000 0.950 40 G HN 0.678 nan 8.290 nan 0.000 0.511 41 R N -0.059 120.536 120.500 0.157 0.000 2.500 41 R HA 0.725 5.066 4.340 0.003 0.000 0.275 41 R C 0.437 176.720 176.300 -0.028 0.000 1.051 41 R CA -0.046 56.049 56.100 -0.007 0.000 1.088 41 R CB 0.690 30.934 30.300 -0.093 0.000 1.063 41 R HN 0.718 nan 8.270 nan 0.000 0.511 42 W N 0.351 121.507 121.300 -0.240 0.000 2.975 42 W HA 0.662 5.323 4.660 0.002 0.000 0.342 42 W C -1.364 175.004 176.519 -0.252 0.000 1.168 42 W CA -1.111 55.956 57.345 -0.464 0.000 1.141 42 W CB 0.847 29.720 29.460 -0.980 0.000 1.445 42 W HN 0.201 nan 8.180 nan 0.000 0.560 43 K N 1.449 121.918 120.400 0.114 0.000 2.371 43 K HA 0.493 4.814 4.320 0.003 0.000 0.251 43 K C -2.683 174.091 176.600 0.291 0.000 0.934 43 K CA -2.012 54.320 56.287 0.075 0.000 0.798 43 K CB 1.999 34.503 32.500 0.006 0.000 1.204 43 K HN -0.026 nan 8.250 nan 0.000 0.427 44 P HA 0.209 nan 4.420 nan 0.000 0.276 44 P C -1.206 176.172 177.300 0.130 0.000 1.230 44 P CA -0.427 62.829 63.100 0.261 0.000 0.776 44 P CB 0.766 32.605 31.700 0.231 0.000 0.888 45 K N 2.373 122.835 120.400 0.103 0.000 2.512 45 K HA 0.709 5.031 4.320 0.003 0.000 0.263 45 K C -1.531 175.124 176.600 0.092 0.000 0.966 45 K CA -0.991 55.347 56.287 0.084 0.000 0.851 45 K CB 1.526 34.071 32.500 0.075 0.000 1.395 45 K HN 0.248 nan 8.250 nan 0.000 0.440 46 M N 4.556 124.227 119.600 0.117 0.000 2.134 46 M HA 0.459 4.941 4.480 0.003 0.000 0.310 46 M C -1.231 175.240 176.300 0.284 0.000 0.966 46 M CA -0.679 54.733 55.300 0.187 0.000 0.922 46 M CB 1.131 33.821 32.600 0.149 0.000 1.537 46 M HN 0.503 nan 8.290 nan 0.000 0.424 47 I N 1.189 121.892 120.570 0.222 0.000 2.530 47 I HA 1.061 5.233 4.170 0.003 0.000 0.297 47 I C -0.155 175.802 176.117 -0.267 0.000 1.011 47 I CA -0.749 60.589 61.300 0.063 0.000 1.107 47 I CB 2.082 40.079 38.000 -0.006 0.000 1.285 47 I HN 0.672 nan 8.210 nan 0.000 0.436 48 G N 2.204 110.507 108.800 -0.829 0.000 2.574 48 G HA2 0.825 4.787 3.960 0.003 0.000 0.299 48 G HA3 0.825 4.787 3.960 0.003 0.000 0.299 48 G C -0.798 173.689 174.900 -0.688 0.000 1.298 48 G CA -0.484 43.763 45.100 -1.422 0.000 0.952 48 G HN 1.111 nan 8.290 nan 0.000 0.477 49 G N -0.799 107.714 108.800 -0.479 0.000 2.726 49 G HA2 0.417 4.378 3.960 0.003 0.000 0.198 49 G HA3 0.417 4.378 3.960 0.003 0.000 0.198 49 G C -0.952 173.851 174.900 -0.161 0.000 1.195 49 G CA -0.717 44.235 45.100 -0.248 0.000 0.951 49 G HN 0.580 nan 8.290 nan 0.000 0.532 50 I N 2.230 122.740 120.570 -0.100 0.000 2.587 50 I HA 0.346 4.517 4.170 0.003 0.000 0.284 50 I C 1.615 177.701 176.117 -0.052 0.000 1.134 50 I CA 1.968 63.232 61.300 -0.060 0.000 1.410 50 I CB -0.124 37.849 38.000 -0.045 0.000 1.392 50 I HN 1.467 nan 8.210 nan 0.000 0.545 51 G N 4.191 112.973 108.800 -0.029 0.000 2.194 51 G HA2 -0.011 3.950 3.960 0.003 0.000 0.236 51 G HA3 -0.011 3.950 3.960 0.003 0.000 0.236 51 G C 0.564 175.468 174.900 0.007 0.000 0.987 51 G CA 0.020 45.113 45.100 -0.011 0.000 0.635 51 G HN 1.560 nan 8.290 nan 0.000 0.520 52 G N -1.328 107.468 108.800 -0.007 0.000 2.396 52 G HA2 0.368 4.330 3.960 0.003 0.000 0.254 52 G HA3 0.368 4.330 3.960 0.003 0.000 0.254 52 G C -0.544 174.346 174.900 -0.016 0.000 1.248 52 G CA -0.173 44.973 45.100 0.077 0.000 1.033 52 G HN 1.100 nan 8.290 nan 0.000 0.502 53 F N 0.748 120.699 119.950 0.000 0.000 2.425 53 F HA 0.796 5.323 4.527 -0.000 0.000 0.331 53 F C 1.107 176.907 175.800 -0.000 0.000 1.085 53 F CA -0.260 57.741 58.000 0.001 0.000 1.028 53 F CB 1.684 40.686 39.000 0.003 0.000 1.177 53 F HN 0.632 nan 8.300 nan 0.000 0.487 54 I N -0.525 120.134 120.570 0.149 0.000 2.785 54 I HA 0.538 4.709 4.170 0.003 0.000 0.302 54 I C -1.048 175.126 176.117 0.095 0.000 1.069 54 I CA -1.098 60.254 61.300 0.087 0.000 1.045 54 I CB 2.134 40.149 38.000 0.026 0.000 1.236 54 I HN 0.344 nan 8.210 nan 0.000 0.429 55 K N 4.278 124.715 120.400 0.062 0.000 2.201 55 K HA 0.627 4.948 4.320 0.003 0.000 0.278 55 K C -0.872 175.736 176.600 0.013 0.000 1.027 55 K CA -0.409 55.907 56.287 0.049 0.000 0.909 55 K CB 1.690 34.212 32.500 0.037 0.000 1.062 55 K HN 0.698 nan 8.250 nan 0.000 0.465 56 V N 0.990 120.912 119.914 0.013 0.000 3.141 56 V HA 0.632 4.753 4.120 0.003 0.000 0.312 56 V C -0.747 175.315 176.094 -0.054 0.000 1.157 56 V CA -1.282 61.004 62.300 -0.024 0.000 1.041 56 V CB 1.806 33.632 31.823 0.005 0.000 1.071 56 V HN 0.716 nan 8.190 nan 0.000 0.441 57 R N 1.490 121.911 120.500 -0.132 0.000 2.295 57 R HA 0.451 4.792 4.340 0.003 0.000 0.324 57 R C -0.589 175.653 176.300 -0.097 0.000 0.968 57 R CA -0.411 55.546 56.100 -0.238 0.000 0.837 57 R CB 1.683 31.553 30.300 -0.716 0.000 1.133 57 R HN 0.888 nan 8.270 nan 0.000 0.450 58 Q N 3.762 123.553 119.800 -0.017 0.000 2.322 58 Q HA 0.166 4.507 4.340 0.003 0.000 0.256 58 Q C -1.404 174.566 176.000 -0.051 0.000 0.960 58 Q CA -0.330 55.484 55.803 0.019 0.000 0.934 58 Q CB 0.649 29.420 28.738 0.055 0.000 1.200 58 Q HN 0.524 nan 8.270 nan 0.000 0.435 59 Y N 2.630 123.000 120.300 0.118 0.000 2.331 59 Y HA 0.299 4.850 4.550 0.003 0.000 0.338 59 Y C -0.104 175.841 175.900 0.075 0.000 0.992 59 Y CA -0.709 57.460 58.100 0.114 0.000 1.121 59 Y CB 1.458 39.972 38.460 0.090 0.000 1.184 59 Y HN 0.593 nan 8.280 nan 0.000 0.469 60 D N 2.274 122.796 120.400 0.204 0.000 2.277 60 D HA 0.171 4.813 4.640 0.003 0.000 0.250 60 D C -0.449 175.920 176.300 0.116 0.000 1.032 60 D CA -0.386 53.690 54.000 0.127 0.000 0.947 60 D CB 1.151 42.001 40.800 0.083 0.000 1.159 60 D HN 0.567 nan 8.370 nan 0.000 0.460 61 Q N 0.064 119.913 119.800 0.080 0.000 2.443 61 Q HA -0.171 4.170 4.340 0.003 0.000 0.337 61 Q C -0.547 175.489 176.000 0.059 0.000 1.401 61 Q CA 0.423 56.263 55.803 0.061 0.000 0.943 61 Q CB -0.951 27.818 28.738 0.051 0.000 1.177 61 Q HN 0.341 nan 8.270 nan 0.000 0.394 62 I N 1.093 121.696 120.570 0.056 0.000 2.412 62 I HA 0.327 4.499 4.170 0.003 0.000 0.296 62 I C 0.401 176.532 176.117 0.023 0.000 0.987 62 I CA -0.795 60.525 61.300 0.035 0.000 1.180 62 I CB 1.413 39.430 38.000 0.029 0.000 1.340 62 I HN 0.288 nan 8.210 nan 0.000 0.455 63 L N 7.457 128.687 121.223 0.012 0.000 2.292 63 L HA 0.576 4.918 4.340 0.003 0.000 0.284 63 L C -0.745 176.129 176.870 0.007 0.000 1.065 63 L CA -0.126 54.722 54.840 0.013 0.000 0.806 63 L CB 1.181 43.246 42.059 0.011 0.000 1.175 63 L HN 0.461 nan 8.230 nan 0.000 0.431 64 I N 4.100 124.678 120.570 0.013 0.000 2.647 64 I HA 0.337 4.509 4.170 0.003 0.000 0.295 64 I C -0.480 175.651 176.117 0.023 0.000 1.078 64 I CA -0.687 60.621 61.300 0.012 0.000 1.048 64 I CB 2.664 40.671 38.000 0.011 0.000 1.239 64 I HN 0.539 nan 8.210 nan 0.000 0.421 65 E N 6.228 126.442 120.200 0.023 0.000 2.114 65 E HA 0.465 4.816 4.350 0.003 0.000 0.266 65 E C -1.000 175.627 176.600 0.045 0.000 0.896 65 E CA -0.430 55.992 56.400 0.037 0.000 0.750 65 E CB 1.988 31.704 29.700 0.026 0.000 1.121 65 E HN 0.398 nan 8.360 nan 0.000 0.413 66 I N 2.636 123.247 120.570 0.069 0.000 2.337 66 I HA 0.132 4.304 4.170 0.003 0.000 0.285 66 I C -0.037 176.153 176.117 0.122 0.000 1.041 66 I CA -0.627 60.709 61.300 0.060 0.000 1.199 66 I CB 0.799 38.813 38.000 0.023 0.000 1.370 66 I HN 0.678 nan 8.210 nan 0.000 0.470 67 C N 5.521 124.883 119.300 0.104 0.000 4.056 67 C HA -0.155 4.307 4.460 0.003 0.000 0.302 67 C C 1.707 176.815 174.990 0.196 0.000 1.356 67 C CA 0.608 59.711 59.018 0.142 0.000 2.074 67 C CB -2.478 25.351 27.740 0.147 0.000 1.328 67 C HN 1.281 nan 8.230 nan 0.000 0.684 68 G N -0.792 108.061 108.800 0.088 0.000 2.550 68 G HA2 -0.291 3.671 3.960 0.003 0.000 0.233 68 G HA3 -0.291 3.671 3.960 0.003 0.000 0.233 68 G C -0.156 174.729 174.900 -0.024 0.000 1.170 68 G CA 0.693 45.792 45.100 -0.002 0.000 0.693 68 G HN 0.946 nan 8.290 nan 0.000 0.512 69 H N 2.387 121.459 119.070 0.003 0.000 3.004 69 H HA 0.501 5.058 4.556 0.003 0.000 0.316 69 H C 0.826 176.155 175.328 0.003 0.000 1.014 69 H CA 0.652 56.702 56.048 0.003 0.000 1.454 69 H CB 0.560 30.324 29.762 0.004 0.000 1.472 69 H HN 0.395 nan 8.280 nan 0.000 0.571 70 K N 2.005 122.460 120.400 0.092 0.000 2.144 70 K HA 0.723 5.045 4.320 0.003 0.000 0.270 70 K C -0.451 176.186 176.600 0.062 0.000 1.005 70 K CA -0.734 55.587 56.287 0.058 0.000 0.932 70 K CB 1.606 34.123 32.500 0.029 0.000 1.021 70 K HN 0.677 nan 8.250 nan 0.000 0.462 71 A N 2.939 125.786 122.820 0.045 0.000 2.549 71 A HA 0.651 4.973 4.320 0.003 0.000 0.297 71 A C -1.147 176.454 177.584 0.029 0.000 1.061 71 A CA -0.775 51.285 52.037 0.037 0.000 0.690 71 A CB 0.982 20.002 19.000 0.034 0.000 1.287 71 A HN 0.660 nan 8.150 nan 0.000 0.402 72 I N 1.103 121.689 120.570 0.027 0.000 2.509 72 I HA 0.760 4.932 4.170 0.003 0.000 0.293 72 I C 0.593 176.728 176.117 0.029 0.000 1.020 72 I CA -0.223 61.093 61.300 0.027 0.000 1.088 72 I CB 2.449 40.464 38.000 0.026 0.000 1.267 72 I HN 1.026 nan 8.210 nan 0.000 0.430 73 G N 2.825 111.646 108.800 0.035 0.000 2.340 73 G HA2 0.285 4.246 3.960 0.003 0.000 0.299 73 G HA3 0.285 4.246 3.960 0.003 0.000 0.299 73 G C -1.403 173.529 174.900 0.053 0.000 1.291 73 G CA -0.567 44.556 45.100 0.039 0.000 0.841 73 G HN 0.356 nan 8.290 nan 0.000 0.500 74 T N 0.617 115.205 114.554 0.056 0.000 2.832 74 T HA 0.522 4.874 4.350 0.003 0.000 0.296 74 T C 0.279 175.025 174.700 0.077 0.000 0.968 74 T CA 0.204 62.350 62.100 0.077 0.000 1.107 74 T CB 0.971 69.878 68.868 0.066 0.000 0.916 74 T HN 1.558 nan 8.240 nan 0.000 0.517 75 V N 2.813 122.794 119.914 0.111 0.000 2.588 75 V HA 0.699 4.821 4.120 0.003 0.000 0.304 75 V C -0.826 175.356 176.094 0.147 0.000 1.042 75 V CA -1.149 61.210 62.300 0.098 0.000 0.877 75 V CB 1.318 33.181 31.823 0.067 0.000 0.996 75 V HN 0.754 nan 8.190 nan 0.000 0.425 76 L N 4.897 126.180 121.223 0.100 0.000 2.307 76 L HA 0.733 5.074 4.340 0.003 0.000 0.282 76 L C -0.478 176.442 176.870 0.084 0.000 1.051 76 L CA -0.838 54.060 54.840 0.096 0.000 0.804 76 L CB 1.835 43.926 42.059 0.053 0.000 1.197 76 L HN 0.521 nan 8.230 nan 0.000 0.431 77 V N 2.093 122.065 119.914 0.096 0.000 2.448 77 V HA 0.914 5.036 4.120 0.003 0.000 0.295 77 V C 0.376 176.463 176.094 -0.012 0.000 1.025 77 V CA -0.161 62.169 62.300 0.049 0.000 0.859 77 V CB 1.307 33.187 31.823 0.094 0.000 0.988 77 V HN 1.012 nan 8.190 nan 0.000 0.431 78 G N 5.052 113.839 108.800 -0.021 0.000 2.490 78 G HA2 0.450 4.411 3.960 0.003 0.000 0.308 78 G HA3 0.450 4.411 3.960 0.003 0.000 0.308 78 G C -3.054 171.830 174.900 -0.027 0.000 1.286 78 G CA -0.520 44.559 45.100 -0.035 0.000 0.825 78 G HN 0.384 nan 8.290 nan 0.000 0.479 79 P HA 0.168 nan 4.420 nan 0.000 0.232 79 P C 0.078 177.369 177.300 -0.016 0.000 1.738 79 P CA 0.459 63.548 63.100 -0.018 0.000 0.948 79 P CB -0.185 31.507 31.700 -0.014 0.000 1.943 80 T N 1.941 116.485 114.554 -0.017 0.000 2.882 80 T HA 0.328 4.680 4.350 0.003 0.000 0.287 80 T C -1.178 173.512 174.700 -0.016 0.000 0.992 80 T CA -2.106 59.983 62.100 -0.018 0.000 1.076 80 T CB 0.980 69.837 68.868 -0.018 0.000 0.961 80 T HN 0.071 nan 8.240 nan 0.000 0.490 81 P HA 0.141 nan 4.420 nan 0.000 0.231 81 P C -0.244 177.048 177.300 -0.012 0.000 1.168 81 P CA 0.275 63.367 63.100 -0.013 0.000 0.779 81 P CB 0.297 31.989 31.700 -0.013 0.000 0.844 82 V N 0.342 120.248 119.914 -0.014 0.000 2.971 82 V HA 0.269 4.391 4.120 0.003 0.000 0.309 82 V C -0.305 175.782 176.094 -0.013 0.000 1.130 82 V CA -1.026 61.267 62.300 -0.012 0.000 0.964 82 V CB 2.100 33.916 31.823 -0.012 0.000 1.029 82 V HN -0.100 nan 8.190 nan 0.000 0.427 83 N N 3.521 122.215 118.700 -0.011 0.000 2.470 83 N HA 0.387 5.129 4.740 0.003 0.000 0.268 83 N C -0.894 174.610 175.510 -0.010 0.000 1.136 83 N CA -0.160 52.884 53.050 -0.010 0.000 0.961 83 N CB 1.135 39.616 38.487 -0.010 0.000 1.067 83 N HN 0.438 nan 8.380 nan 0.000 0.468 84 I N 3.573 124.137 120.570 -0.010 0.000 2.406 84 I HA 0.334 4.505 4.170 0.003 0.000 0.290 84 I C 0.009 176.121 176.117 -0.007 0.000 0.999 84 I CA -0.596 60.697 61.300 -0.011 0.000 1.124 84 I CB 1.581 39.572 38.000 -0.015 0.000 1.289 84 I HN 0.201 nan 8.210 nan 0.000 0.441 85 I N 5.654 126.219 120.570 -0.008 0.000 2.306 85 I HA 0.348 4.520 4.170 0.003 0.000 0.288 85 I C 0.893 177.005 176.117 -0.008 0.000 1.036 85 I CA -0.051 61.246 61.300 -0.006 0.000 1.221 85 I CB 0.749 38.744 38.000 -0.008 0.000 1.385 85 I HN 0.587 nan 8.210 nan 0.000 0.472 86 G N 5.686 114.483 108.800 -0.005 0.000 2.543 86 G HA2 0.325 4.287 3.960 0.003 0.000 0.290 86 G HA3 0.325 4.287 3.960 0.003 0.000 0.290 86 G C 0.942 175.839 174.900 -0.005 0.000 1.310 86 G CA -0.481 44.616 45.100 -0.006 0.000 1.025 86 G HN 0.561 nan 8.290 nan 0.000 0.502 87 R N 0.158 120.656 120.500 -0.004 0.000 2.127 87 R HA -0.145 4.197 4.340 0.003 0.000 0.238 87 R C 2.425 178.726 176.300 0.001 0.000 1.134 87 R CA 1.490 57.589 56.100 -0.002 0.000 0.975 87 R CB -0.197 30.102 30.300 -0.001 0.000 0.865 87 R HN 0.715 nan 8.270 nan 0.000 0.447 88 N N 1.134 119.838 118.700 0.006 0.000 2.205 88 N HA -0.194 4.547 4.740 0.003 0.000 0.186 88 N C 1.568 177.084 175.510 0.010 0.000 1.015 88 N CA 1.478 54.535 53.050 0.011 0.000 0.862 88 N CB -0.281 38.216 38.487 0.017 0.000 0.986 88 N HN 0.297 nan 8.380 nan 0.000 0.429 89 L N -0.171 121.056 121.223 0.007 0.000 2.408 89 L HA 0.220 4.562 4.340 0.003 0.000 0.215 89 L C 2.458 179.325 176.870 -0.004 0.000 1.081 89 L CA -0.019 54.824 54.840 0.006 0.000 0.840 89 L CB -0.117 41.947 42.059 0.008 0.000 1.002 89 L HN 0.003 nan 8.230 nan 0.000 0.468 90 L N 0.256 121.472 121.223 -0.010 0.000 2.079 90 L HA -0.203 4.138 4.340 0.003 0.000 0.210 90 L C 2.821 179.678 176.870 -0.022 0.000 1.081 90 L CA 2.052 56.878 54.840 -0.022 0.000 0.752 90 L CB -0.967 41.080 42.059 -0.020 0.000 0.896 90 L HN 0.461 nan 8.230 nan 0.000 0.433 91 T N -3.659 110.889 114.554 -0.011 0.000 2.833 91 T HA -0.193 4.159 4.350 0.003 0.000 0.269 91 T C 1.796 176.494 174.700 -0.003 0.000 1.054 91 T CA 0.736 62.832 62.100 -0.007 0.000 1.135 91 T CB -0.221 68.647 68.868 0.000 0.000 0.869 91 T HN 0.254 nan 8.240 nan 0.000 0.466 92 Q N 1.414 121.215 119.800 0.002 0.000 2.224 92 Q HA 0.098 4.440 4.340 0.003 0.000 0.203 92 Q C 2.364 178.373 176.000 0.016 0.000 0.970 92 Q CA 1.068 56.878 55.803 0.012 0.000 0.865 92 Q CB -0.489 28.260 28.738 0.019 0.000 0.922 92 Q HN 0.905 nan 8.270 nan 0.000 0.445 93 I N -4.132 116.430 120.570 -0.014 0.000 3.875 93 I HA 0.396 4.568 4.170 0.003 0.000 0.329 93 I C 0.752 176.823 176.117 -0.076 0.000 1.295 93 I CA 0.436 61.706 61.300 -0.051 0.000 1.129 93 I CB -0.084 37.818 38.000 -0.162 0.000 1.008 93 I HN 0.098 nan 8.210 nan 0.000 0.413 94 G N 1.540 110.319 108.800 -0.034 0.000 2.198 94 G HA2 -0.306 3.655 3.960 0.003 0.000 0.257 94 G HA3 -0.306 3.655 3.960 0.003 0.000 0.257 94 G C 0.245 175.118 174.900 -0.045 0.000 1.042 94 G CA 0.130 45.214 45.100 -0.027 0.000 0.791 94 G HN 0.594 nan 8.290 nan 0.000 0.502 95 C N 0.439 119.706 119.300 -0.055 0.000 2.637 95 C HA 0.751 5.213 4.460 0.003 0.000 0.418 95 C C 1.042 176.015 174.990 -0.028 0.000 1.319 95 C CA 1.075 60.062 59.018 -0.052 0.000 1.949 95 C CB 0.588 28.296 27.740 -0.055 0.000 2.639 95 C HN 0.653 nan 8.230 nan 0.000 0.594 96 T N 4.527 119.068 114.554 -0.021 0.000 2.900 96 T HA 0.542 4.894 4.350 0.003 0.000 0.303 96 T C -1.474 173.229 174.700 0.004 0.000 1.142 96 T CA -0.476 61.618 62.100 -0.009 0.000 1.007 96 T CB 1.139 69.999 68.868 -0.012 0.000 1.156 96 T HN 0.544 nan 8.240 nan 0.000 0.490 97 L N 3.975 125.211 121.223 0.022 0.000 2.282 97 L HA 0.645 4.987 4.340 0.003 0.000 0.288 97 L C -0.733 176.183 176.870 0.077 0.000 1.033 97 L CA -0.190 54.686 54.840 0.061 0.000 0.807 97 L CB 0.897 43.008 42.059 0.087 0.000 1.209 97 L HN 0.649 nan 8.230 nan 0.000 0.423 98 N N 4.593 123.351 118.700 0.097 0.000 2.238 98 N HA 0.820 5.562 4.740 0.003 0.000 0.302 98 N C -1.230 174.390 175.510 0.184 0.000 1.072 98 N CA -0.382 52.700 53.050 0.054 0.000 0.792 98 N CB 1.895 40.384 38.487 0.003 0.000 1.425 98 N HN 0.430 nan 8.380 nan 0.000 0.478 99 F N 0.000 119.930 119.950 -0.033 0.000 2.286 99 F HA 0.000 4.529 4.527 0.003 0.000 0.279 99 F CA 0.000 57.978 58.000 -0.037 0.000 1.383 99 F CB 0.000 38.972 39.000 -0.047 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574