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 5hvp_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 0.000 177.315 177.300 0.025 0.000 1.155 1 P CA 0.000 63.123 63.100 0.038 0.000 0.800 1 P CB 0.000 31.724 31.700 0.041 0.000 0.726 2 Q N 1.498 121.314 119.800 0.026 0.000 2.372 2 Q HA 0.596 4.938 4.340 0.003 0.000 0.259 2 Q C -1.045 174.971 176.000 0.027 0.000 0.993 2 Q CA -0.647 55.169 55.803 0.023 0.000 0.854 2 Q CB 0.796 29.549 28.738 0.026 0.000 1.231 2 Q HN 0.408 nan 8.270 nan 0.000 0.462 3 I N 3.873 124.454 120.570 0.019 0.000 2.353 3 I HA 0.269 4.441 4.170 0.003 0.000 0.293 3 I C 0.599 176.725 176.117 0.015 0.000 0.992 3 I CA -0.662 60.651 61.300 0.023 0.000 1.268 3 I CB 1.681 39.689 38.000 0.012 0.000 1.387 3 I HN 0.696 nan 8.210 nan 0.000 0.478 4 T N 3.580 118.154 114.554 0.034 0.000 2.902 4 T HA 0.518 4.870 4.350 0.003 0.000 0.280 4 T C 0.286 174.967 174.700 -0.032 0.000 0.992 4 T CA -0.748 61.347 62.100 -0.008 0.000 1.015 4 T CB 1.405 70.321 68.868 0.079 0.000 1.044 4 T HN 0.461 nan 8.240 nan 0.000 0.520 5 L N 0.300 121.430 121.223 -0.155 0.000 3.062 5 L HA 0.336 4.678 4.340 0.003 0.000 0.255 5 L C 0.889 177.704 176.870 -0.091 0.000 1.274 5 L CA -0.579 54.189 54.840 -0.119 0.000 1.047 5 L CB -0.341 41.625 42.059 -0.154 0.000 1.402 5 L HN 0.771 nan 8.230 nan 0.000 0.550 6 W N 0.269 121.564 121.300 -0.008 0.000 2.436 6 W HA -0.040 4.622 4.660 0.003 0.000 0.284 6 W C 1.178 177.692 176.519 -0.009 0.000 1.225 6 W CA 0.019 57.359 57.345 -0.009 0.000 1.271 6 W CB 0.185 29.642 29.460 -0.006 0.000 1.114 6 W HN 0.207 nan 8.180 nan 0.000 0.559 7 Q N -0.913 119.011 119.800 0.207 0.000 2.495 7 Q HA 0.368 4.710 4.340 0.003 0.000 0.283 7 Q C -0.203 175.833 176.000 0.061 0.000 1.097 7 Q CA -0.916 54.956 55.803 0.114 0.000 0.836 7 Q CB 0.881 29.676 28.738 0.095 0.000 1.426 7 Q HN -0.154 nan 8.270 nan 0.000 0.459 8 R N 1.919 122.443 120.500 0.041 0.000 2.522 8 R HA 0.130 4.472 4.340 0.003 0.000 0.284 8 R C -1.965 174.347 176.300 0.019 0.000 1.032 8 R CA -1.178 54.934 56.100 0.020 0.000 1.049 8 R CB -0.142 30.166 30.300 0.013 0.000 0.956 8 R HN 0.350 nan 8.270 nan 0.000 0.422 9 P HA 0.063 nan 4.420 nan 0.000 0.256 9 P C -0.696 176.606 177.300 0.004 0.000 1.688 9 P CA 0.310 63.414 63.100 0.007 0.000 1.162 9 P CB 0.121 31.819 31.700 -0.004 0.000 1.870 10 L N 3.513 124.741 121.223 0.009 0.000 2.309 10 L HA 0.584 4.926 4.340 0.003 0.000 0.282 10 L C 0.823 177.698 176.870 0.007 0.000 1.036 10 L CA -0.905 53.938 54.840 0.006 0.000 0.806 10 L CB 1.833 43.896 42.059 0.007 0.000 1.220 10 L HN 0.127 nan 8.230 nan 0.000 0.429 11 V N -0.712 119.204 119.914 0.004 0.000 3.167 11 V HA 0.640 4.762 4.120 0.003 0.000 0.310 11 V C -0.290 175.809 176.094 0.007 0.000 1.207 11 V CA -0.590 61.714 62.300 0.008 0.000 1.059 11 V CB 2.071 33.897 31.823 0.005 0.000 1.079 11 V HN 0.624 nan 8.190 nan 0.000 0.446 12 T N 3.322 117.883 114.554 0.012 0.000 2.837 12 T HA 0.707 5.059 4.350 0.003 0.000 0.285 12 T C -0.132 174.575 174.700 0.012 0.000 0.984 12 T CA -0.059 62.047 62.100 0.009 0.000 1.049 12 T CB 0.793 69.667 68.868 0.011 0.000 0.947 12 T HN 0.973 nan 8.240 nan 0.000 0.472 13 I N 0.075 120.648 120.570 0.006 0.000 2.693 13 I HA 0.731 4.902 4.170 0.003 0.000 0.303 13 I C -0.661 175.458 176.117 0.003 0.000 1.025 13 I CA -1.138 60.166 61.300 0.006 0.000 1.086 13 I CB 2.049 40.049 38.000 0.000 0.000 1.268 13 I HN 0.397 nan 8.210 nan 0.000 0.440 14 K N 6.609 127.012 120.400 0.005 0.000 2.425 14 K HA 0.559 4.881 4.320 0.003 0.000 0.259 14 K C -1.724 174.873 176.600 -0.006 0.000 0.978 14 K CA -0.643 55.644 56.287 -0.000 0.000 0.883 14 K CB 1.551 34.053 32.500 0.004 0.000 1.110 14 K HN 0.823 nan 8.250 nan 0.000 0.436 15 I N 3.978 124.539 120.570 -0.015 0.000 2.468 15 I HA 0.306 4.478 4.170 0.003 0.000 0.284 15 I C 0.069 176.166 176.117 -0.033 0.000 1.038 15 I CA 0.048 61.333 61.300 -0.026 0.000 1.083 15 I CB 1.170 39.149 38.000 -0.036 0.000 1.223 15 I HN 0.951 nan 8.210 nan 0.000 0.443 16 G N 5.201 113.983 108.800 -0.030 0.000 2.350 16 G HA2 -0.173 3.789 3.960 0.003 0.000 0.298 16 G HA3 -0.173 3.789 3.960 0.003 0.000 0.298 16 G C 0.989 175.875 174.900 -0.024 0.000 1.037 16 G CA 0.431 45.512 45.100 -0.031 0.000 1.074 16 G HN 1.809 nan 8.290 nan 0.000 0.511 17 G N -1.572 107.218 108.800 -0.016 0.000 2.220 17 G HA2 -0.290 3.672 3.960 0.003 0.000 0.269 17 G HA3 -0.290 3.672 3.960 0.003 0.000 0.269 17 G C 0.434 175.327 174.900 -0.012 0.000 0.977 17 G CA 1.259 46.352 45.100 -0.012 0.000 0.634 17 G HN 1.360 nan 8.290 nan 0.000 0.539 18 Q N -0.346 119.444 119.800 -0.017 0.000 2.230 18 Q HA 0.697 5.039 4.340 0.003 0.000 0.253 18 Q C -0.186 175.806 176.000 -0.013 0.000 0.919 18 Q CA -0.593 55.200 55.803 -0.016 0.000 0.908 18 Q CB 2.060 30.785 28.738 -0.022 0.000 1.245 18 Q HN 0.330 nan 8.270 nan 0.000 0.437 19 L N 3.092 124.309 121.223 -0.010 0.000 2.264 19 L HA 0.424 4.765 4.340 0.003 0.000 0.289 19 L C -0.197 176.668 176.870 -0.008 0.000 1.044 19 L CA -0.160 54.676 54.840 -0.006 0.000 0.807 19 L CB 0.677 42.734 42.059 -0.003 0.000 1.192 19 L HN 0.493 nan 8.230 nan 0.000 0.425 20 K N 2.942 123.337 120.400 -0.007 0.000 2.433 20 K HA 0.573 4.895 4.320 0.003 0.000 0.252 20 K C -1.265 175.332 176.600 -0.005 0.000 1.015 20 K CA -1.121 55.160 56.287 -0.009 0.000 0.860 20 K CB 2.212 34.704 32.500 -0.014 0.000 1.359 20 K HN 0.242 nan 8.250 nan 0.000 0.452 21 E N 0.630 120.826 120.200 -0.006 0.000 2.171 21 E HA 0.613 4.965 4.350 0.003 0.000 0.271 21 E C -1.193 175.404 176.600 -0.006 0.000 0.916 21 E CA -0.570 55.828 56.400 -0.004 0.000 0.774 21 E CB 2.044 31.743 29.700 -0.003 0.000 1.128 21 E HN 0.693 nan 8.360 nan 0.000 0.403 22 A N 2.444 125.261 122.820 -0.005 0.000 2.587 22 A HA 0.533 4.855 4.320 0.003 0.000 0.293 22 A C -1.467 176.113 177.584 -0.007 0.000 1.087 22 A CA -0.728 51.304 52.037 -0.008 0.000 0.692 22 A CB 1.175 20.170 19.000 -0.009 0.000 1.291 22 A HN 0.438 nan 8.150 nan 0.000 0.407 23 L N 1.361 122.579 121.223 -0.009 0.000 2.319 23 L HA 0.466 4.807 4.340 0.003 0.000 0.280 23 L C -0.571 176.291 176.870 -0.013 0.000 1.099 23 L CA -0.047 54.787 54.840 -0.010 0.000 0.828 23 L CB 0.388 42.440 42.059 -0.012 0.000 1.150 23 L HN 0.547 nan 8.230 nan 0.000 0.442 24 L N 5.115 126.330 121.223 -0.014 0.000 2.363 24 L HA 0.258 4.600 4.340 0.003 0.000 0.286 24 L C -0.418 176.441 176.870 -0.018 0.000 1.106 24 L CA -0.193 54.636 54.840 -0.018 0.000 0.859 24 L CB 0.225 42.272 42.059 -0.020 0.000 1.223 24 L HN 0.572 nan 8.230 nan 0.000 0.446 25 D N 1.889 122.279 120.400 -0.017 0.000 2.392 25 D HA 0.119 4.761 4.640 0.003 0.000 0.228 25 D C 1.183 177.473 176.300 -0.017 0.000 1.074 25 D CA -0.395 53.593 54.000 -0.019 0.000 0.838 25 D CB 1.580 42.369 40.800 -0.019 0.000 1.067 25 D HN 0.532 nan 8.370 nan 0.000 0.511 26 T N -0.069 114.476 114.554 -0.017 0.000 3.160 26 T HA 0.117 4.469 4.350 0.003 0.000 0.257 26 T C 1.461 176.154 174.700 -0.013 0.000 1.147 26 T CA 0.244 62.337 62.100 -0.012 0.000 1.064 26 T CB 0.186 69.049 68.868 -0.008 0.000 0.949 26 T HN 0.308 nan 8.240 nan 0.000 0.526 27 G N 0.332 109.121 108.800 -0.018 0.000 3.337 27 G HA2 0.568 4.530 3.960 0.003 0.000 0.246 27 G HA3 0.568 4.530 3.960 0.003 0.000 0.246 27 G C 0.267 175.154 174.900 -0.022 0.000 1.131 27 G CA -0.067 45.020 45.100 -0.021 0.000 0.773 27 G HN 0.749 nan 8.290 nan 0.000 0.544 28 A N 0.315 123.124 122.820 -0.018 0.000 2.287 28 A HA 0.554 4.876 4.320 0.003 0.000 0.317 28 A C 0.546 178.126 177.584 -0.007 0.000 1.220 28 A CA -0.507 51.520 52.037 -0.017 0.000 0.835 28 A CB 1.017 20.007 19.000 -0.016 0.000 1.180 28 A HN 0.028 nan 8.150 nan 0.000 0.500 29 D N 0.919 121.317 120.400 -0.004 0.000 2.178 29 D HA -0.031 4.611 4.640 0.003 0.000 0.202 29 D C -0.109 176.197 176.300 0.010 0.000 0.974 29 D CA 1.552 55.555 54.000 0.006 0.000 0.841 29 D CB 0.323 41.131 40.800 0.013 0.000 0.953 29 D HN 0.621 nan 8.370 nan 0.000 0.478 30 D N -0.641 119.765 120.400 0.010 0.000 2.490 30 D HA 0.216 4.858 4.640 0.003 0.000 0.232 30 D C -0.417 175.890 176.300 0.011 0.000 1.053 30 D CA -0.372 53.638 54.000 0.016 0.000 0.914 30 D CB 1.773 42.590 40.800 0.028 0.000 1.431 30 D HN -0.274 nan 8.370 nan 0.000 0.483 31 T N 0.612 115.176 114.554 0.016 0.000 2.832 31 T HA 0.394 4.746 4.350 0.003 0.000 0.296 31 T C 0.043 174.751 174.700 0.015 0.000 0.968 31 T CA -0.353 61.754 62.100 0.010 0.000 1.107 31 T CB 0.716 69.591 68.868 0.011 0.000 0.916 31 T HN 0.047 nan 8.240 nan 0.000 0.517 32 V N 5.291 125.208 119.914 0.005 0.000 2.483 32 V HA 0.452 4.574 4.120 0.003 0.000 0.297 32 V C -0.176 175.915 176.094 -0.005 0.000 1.027 32 V CA -0.891 61.412 62.300 0.005 0.000 0.855 32 V CB 1.514 33.336 31.823 -0.002 0.000 0.995 32 V HN 0.731 nan 8.190 nan 0.000 0.424 33 L N 2.927 124.146 121.223 -0.007 0.000 2.352 33 L HA 0.588 4.930 4.340 0.003 0.000 0.269 33 L C 0.521 177.377 176.870 -0.023 0.000 1.034 33 L CA -0.711 54.117 54.840 -0.019 0.000 0.806 33 L CB 2.158 44.199 42.059 -0.030 0.000 1.244 33 L HN 0.655 nan 8.230 nan 0.000 0.447 34 E N 0.612 120.796 120.200 -0.027 0.000 2.390 34 E HA 0.019 4.371 4.350 0.003 0.000 0.261 34 E C -0.522 176.057 176.600 -0.036 0.000 1.076 34 E CA -0.501 55.883 56.400 -0.028 0.000 0.905 34 E CB 0.623 30.308 29.700 -0.024 0.000 0.984 34 E HN 0.306 nan 8.360 nan 0.000 0.427 35 E N 2.280 122.458 120.200 -0.037 0.000 3.131 35 E HA -0.120 4.232 4.350 0.003 0.000 0.258 35 E C -0.623 175.948 176.600 -0.049 0.000 0.901 35 E CA 1.147 57.520 56.400 -0.046 0.000 0.964 35 E CB -0.111 29.565 29.700 -0.040 0.000 0.903 35 E HN 0.423 nan 8.360 nan 0.000 0.537 36 M N 1.896 121.459 119.600 -0.062 0.000 2.755 36 M HA 0.325 4.807 4.480 0.003 0.000 0.276 36 M C -1.264 174.982 176.300 -0.090 0.000 1.129 36 M CA -0.762 54.496 55.300 -0.070 0.000 0.832 36 M CB 1.437 33.989 32.600 -0.080 0.000 1.700 36 M HN 0.209 nan 8.290 nan 0.000 0.518 37 N N 1.969 120.625 118.700 -0.074 0.000 2.419 37 N HA 0.563 5.305 4.740 0.003 0.000 0.264 37 N C -1.921 173.509 175.510 -0.134 0.000 1.031 37 N CA -0.238 52.776 53.050 -0.060 0.000 0.951 37 N CB 0.888 39.370 38.487 -0.009 0.000 1.101 37 N HN 0.637 nan 8.380 nan 0.000 0.488 38 L N 4.430 125.500 121.223 -0.254 0.000 2.362 38 L HA 0.539 4.881 4.340 0.003 0.000 0.271 38 L C -2.260 174.529 176.870 -0.135 0.000 1.002 38 L CA -1.948 52.646 54.840 -0.410 0.000 0.818 38 L CB 2.350 43.782 42.059 -1.046 0.000 1.298 38 L HN 0.426 nan 8.230 nan 0.000 0.420 39 P HA 0.497 nan 4.420 nan 0.000 0.276 39 P C -0.374 177.064 177.300 0.229 0.000 1.244 39 P CA -0.001 63.166 63.100 0.112 0.000 0.801 39 P CB 1.108 32.841 31.700 0.055 0.000 1.006 40 G N -1.463 107.480 108.800 0.238 0.000 2.612 40 G HA2 0.327 4.289 3.960 0.003 0.000 0.686 40 G HA3 0.327 4.289 3.960 0.003 0.000 0.686 40 G C -0.522 174.543 174.900 0.275 0.000 1.274 40 G CA -0.510 44.730 45.100 0.233 0.000 0.849 40 G HN 0.608 nan 8.290 nan 0.000 0.595 41 R N 0.036 120.607 120.500 0.118 0.000 2.577 41 R HA 0.818 5.160 4.340 0.003 0.000 0.269 41 R C 0.570 176.808 176.300 -0.102 0.000 1.084 41 R CA 0.662 56.736 56.100 -0.043 0.000 1.163 41 R CB 0.576 30.803 30.300 -0.121 0.000 1.100 41 R HN 1.970 nan 8.270 nan 0.000 0.547 42 W N -2.211 118.913 121.300 -0.293 0.000 3.029 42 W HA 0.774 5.436 4.660 0.003 0.000 0.339 42 W C -0.798 175.570 176.519 -0.250 0.000 1.198 42 W CA -0.645 56.417 57.345 -0.470 0.000 1.148 42 W CB 0.827 29.693 29.460 -0.990 0.000 1.451 42 W HN 0.900 nan 8.180 nan 0.000 0.564 43 K N 2.120 122.609 120.400 0.149 0.000 2.378 43 K HA 0.665 4.986 4.320 0.003 0.000 0.252 43 K C -3.045 173.767 176.600 0.353 0.000 0.931 43 K CA -1.645 54.708 56.287 0.110 0.000 0.794 43 K CB 1.356 33.860 32.500 0.005 0.000 1.181 43 K HN 0.354 nan 8.250 nan 0.000 0.425 44 P HA 0.407 nan 4.420 nan 0.000 0.279 44 P C -1.029 176.356 177.300 0.140 0.000 1.239 44 P CA -0.227 63.045 63.100 0.286 0.000 0.789 44 P CB 1.039 32.910 31.700 0.285 0.000 0.933 45 K N 1.966 122.432 120.400 0.109 0.000 2.556 45 K HA 0.566 4.888 4.320 0.003 0.000 0.274 45 K C -1.192 175.463 176.600 0.090 0.000 0.966 45 K CA -0.775 55.564 56.287 0.086 0.000 0.865 45 K CB 1.616 34.166 32.500 0.084 0.000 1.444 45 K HN 0.330 nan 8.250 nan 0.000 0.433 46 M N 4.597 124.261 119.600 0.106 0.000 2.311 46 M HA 0.446 4.928 4.480 0.003 0.000 0.325 46 M C -0.419 176.048 176.300 0.278 0.000 1.061 46 M CA -0.736 54.667 55.300 0.173 0.000 0.957 46 M CB 1.083 33.747 32.600 0.106 0.000 1.646 46 M HN 0.585 nan 8.290 nan 0.000 0.434 47 I N -0.456 120.283 120.570 0.283 0.000 2.608 47 I HA 0.997 5.169 4.170 0.003 0.000 0.295 47 I C -0.137 175.920 176.117 -0.099 0.000 1.049 47 I CA -0.721 60.681 61.300 0.172 0.000 1.063 47 I CB 2.284 40.314 38.000 0.050 0.000 1.248 47 I HN 0.636 nan 8.210 nan 0.000 0.424 48 G N 2.172 110.632 108.800 -0.568 0.000 2.644 48 G HA2 0.882 4.844 3.960 0.003 0.000 0.307 48 G HA3 0.882 4.844 3.960 0.003 0.000 0.307 48 G C -0.552 173.982 174.900 -0.610 0.000 1.250 48 G CA -0.531 43.742 45.100 -1.377 0.000 0.996 48 G HN 1.222 nan 8.290 nan 0.000 0.489 49 G N -1.471 107.002 108.800 -0.546 0.000 2.392 49 G HA2 0.326 4.288 3.960 0.003 0.000 0.260 49 G HA3 0.326 4.288 3.960 0.003 0.000 0.260 49 G C -1.064 173.718 174.900 -0.197 0.000 1.226 49 G CA -0.922 44.017 45.100 -0.269 0.000 0.913 49 G HN 0.681 nan 8.290 nan 0.000 0.483 50 I N 2.084 122.580 120.570 -0.123 0.000 2.598 50 I HA 0.340 4.512 4.170 0.003 0.000 0.284 50 I C 1.537 177.608 176.117 -0.077 0.000 1.140 50 I CA 1.926 63.178 61.300 -0.081 0.000 1.420 50 I CB 0.691 38.658 38.000 -0.056 0.000 1.387 50 I HN 1.555 nan 8.210 nan 0.000 0.553 51 G N 3.835 112.601 108.800 -0.057 0.000 2.176 51 G HA2 -0.050 3.912 3.960 0.003 0.000 0.232 51 G HA3 -0.050 3.912 3.960 0.003 0.000 0.232 51 G C 0.513 175.395 174.900 -0.030 0.000 0.986 51 G CA -0.128 44.950 45.100 -0.035 0.000 0.643 51 G HN 1.472 nan 8.290 nan 0.000 0.522 52 G N -1.261 107.494 108.800 -0.074 0.000 2.416 52 G HA2 0.309 4.271 3.960 0.003 0.000 0.203 52 G HA3 0.309 4.271 3.960 0.003 0.000 0.203 52 G C -0.444 174.346 174.900 -0.184 0.000 1.227 52 G CA -0.194 44.889 45.100 -0.028 0.000 1.041 52 G HN 1.132 nan 8.290 nan 0.000 0.546 53 F N 1.053 121.003 119.950 0.001 0.000 2.450 53 F HA 0.750 5.277 4.527 -0.000 0.000 0.332 53 F C 1.071 176.871 175.800 0.001 0.000 1.093 53 F CA -0.433 57.569 58.000 0.002 0.000 1.003 53 F CB 1.749 40.752 39.000 0.004 0.000 1.151 53 F HN 0.616 nan 8.300 nan 0.000 0.474 54 I N -0.199 120.458 120.570 0.144 0.000 2.693 54 I HA 0.574 4.746 4.170 0.003 0.000 0.303 54 I C -1.018 175.163 176.117 0.107 0.000 1.025 54 I CA -1.096 60.257 61.300 0.089 0.000 1.086 54 I CB 2.081 40.099 38.000 0.030 0.000 1.268 54 I HN 0.473 nan 8.210 nan 0.000 0.440 55 K N 4.314 124.756 120.400 0.070 0.000 2.201 55 K HA 0.671 4.993 4.320 0.003 0.000 0.278 55 K C -0.868 175.744 176.600 0.019 0.000 1.027 55 K CA -0.583 55.737 56.287 0.056 0.000 0.909 55 K CB 1.533 34.056 32.500 0.039 0.000 1.062 55 K HN 0.683 nan 8.250 nan 0.000 0.465 56 V N 0.606 120.530 119.914 0.017 0.000 3.130 56 V HA 0.616 4.738 4.120 0.003 0.000 0.310 56 V C -1.012 175.050 176.094 -0.053 0.000 1.158 56 V CA -1.300 60.987 62.300 -0.021 0.000 1.029 56 V CB 1.803 33.634 31.823 0.014 0.000 1.057 56 V HN 0.757 nan 8.190 nan 0.000 0.436 57 R N 1.672 122.088 120.500 -0.141 0.000 2.294 57 R HA 0.487 4.829 4.340 0.003 0.000 0.319 57 R C -0.635 175.651 176.300 -0.025 0.000 0.984 57 R CA -0.447 55.510 56.100 -0.238 0.000 0.861 57 R CB 1.805 31.608 30.300 -0.829 0.000 1.104 57 R HN 0.903 nan 8.270 nan 0.000 0.451 58 Q N 3.493 123.325 119.800 0.054 0.000 2.278 58 Q HA 0.211 4.553 4.340 0.003 0.000 0.257 58 Q C -1.440 174.586 176.000 0.044 0.000 0.928 58 Q CA -0.450 55.409 55.803 0.094 0.000 0.932 58 Q CB 0.773 29.565 28.738 0.090 0.000 1.221 58 Q HN 0.497 nan 8.270 nan 0.000 0.434 59 Y N 2.163 122.532 120.300 0.115 0.000 2.393 59 Y HA 0.327 4.878 4.550 0.003 0.000 0.341 59 Y C -0.653 175.290 175.900 0.073 0.000 0.988 59 Y CA -0.915 57.253 58.100 0.114 0.000 1.078 59 Y CB 1.796 40.313 38.460 0.095 0.000 1.203 59 Y HN 0.656 nan 8.280 nan 0.000 0.453 60 D N 0.543 121.067 120.400 0.208 0.000 2.229 60 D HA 0.454 5.096 4.640 0.003 0.000 0.249 60 D C -0.254 176.116 176.300 0.116 0.000 1.027 60 D CA -0.029 54.047 54.000 0.126 0.000 0.923 60 D CB 0.971 41.821 40.800 0.083 0.000 1.174 60 D HN 0.663 nan 8.370 nan 0.000 0.443 61 Q N 0.933 120.781 119.800 0.081 0.000 2.437 61 Q HA -0.172 4.170 4.340 0.003 0.000 0.354 61 Q C -0.520 175.517 176.000 0.061 0.000 1.402 61 Q CA 0.705 56.544 55.803 0.061 0.000 1.020 61 Q CB -2.123 26.646 28.738 0.052 0.000 1.220 61 Q HN 0.366 nan 8.270 nan 0.000 0.368 62 I N 0.065 120.669 120.570 0.057 0.000 2.488 62 I HA 0.724 4.896 4.170 0.003 0.000 0.299 62 I C 0.583 176.713 176.117 0.021 0.000 0.984 62 I CA -1.532 59.787 61.300 0.032 0.000 1.250 62 I CB 1.615 39.624 38.000 0.015 0.000 1.389 62 I HN 0.711 nan 8.210 nan 0.000 0.488 63 L N 7.155 128.384 121.223 0.011 0.000 2.295 63 L HA 0.604 4.946 4.340 0.003 0.000 0.285 63 L C -0.788 176.085 176.870 0.005 0.000 1.035 63 L CA 0.223 55.070 54.840 0.012 0.000 0.806 63 L CB 0.715 42.781 42.059 0.012 0.000 1.214 63 L HN 0.371 nan 8.230 nan 0.000 0.426 64 I N 4.031 124.607 120.570 0.010 0.000 2.647 64 I HA 0.387 4.559 4.170 0.003 0.000 0.295 64 I C -0.785 175.344 176.117 0.021 0.000 1.078 64 I CA -0.681 60.624 61.300 0.008 0.000 1.048 64 I CB 2.293 40.295 38.000 0.003 0.000 1.239 64 I HN 0.611 nan 8.210 nan 0.000 0.421 65 E N 6.129 126.343 120.200 0.023 0.000 2.129 65 E HA 0.463 4.815 4.350 0.003 0.000 0.268 65 E C -1.178 175.451 176.600 0.048 0.000 0.900 65 E CA -0.629 55.798 56.400 0.044 0.000 0.755 65 E CB 2.286 32.009 29.700 0.038 0.000 1.117 65 E HN 0.340 nan 8.360 nan 0.000 0.410 66 I N 2.175 122.782 120.570 0.061 0.000 2.306 66 I HA 0.107 4.279 4.170 0.003 0.000 0.288 66 I C 0.061 176.234 176.117 0.093 0.000 1.036 66 I CA -0.302 61.021 61.300 0.037 0.000 1.221 66 I CB 1.014 39.006 38.000 -0.015 0.000 1.385 66 I HN 0.714 nan 8.210 nan 0.000 0.472 67 C N 5.762 125.115 119.300 0.088 0.000 4.300 67 C HA -0.139 4.323 4.460 0.003 0.000 0.304 67 C C 1.694 176.833 174.990 0.248 0.000 1.367 67 C CA 0.790 59.888 59.018 0.132 0.000 2.032 67 C CB -2.339 25.464 27.740 0.105 0.000 1.285 67 C HN 1.305 nan 8.230 nan 0.000 0.737 68 G N -0.977 107.915 108.800 0.154 0.000 2.363 68 G HA2 -0.255 3.706 3.960 0.003 0.000 0.238 68 G HA3 -0.255 3.706 3.960 0.003 0.000 0.238 68 G C -0.247 174.690 174.900 0.061 0.000 1.062 68 G CA 0.698 45.840 45.100 0.069 0.000 0.629 68 G HN 1.000 nan 8.290 nan 0.000 0.514 69 H N 1.393 120.464 119.070 0.002 0.000 2.582 69 H HA 0.665 5.223 4.556 0.003 0.000 0.345 69 H C 0.543 175.872 175.328 0.002 0.000 1.104 69 H CA -0.188 55.861 56.048 0.002 0.000 1.390 69 H CB 0.671 30.435 29.762 0.003 0.000 1.461 69 H HN 0.356 nan 8.280 nan 0.000 0.551 70 K N 1.235 121.712 120.400 0.128 0.000 2.143 70 K HA 0.729 5.050 4.320 0.003 0.000 0.272 70 K C -0.554 176.085 176.600 0.065 0.000 1.001 70 K CA -0.760 55.570 56.287 0.071 0.000 0.915 70 K CB 1.452 33.977 32.500 0.041 0.000 1.047 70 K HN 0.739 nan 8.250 nan 0.000 0.458 71 A N 2.081 124.926 122.820 0.043 0.000 2.520 71 A HA 0.634 4.956 4.320 0.003 0.000 0.298 71 A C -0.999 176.600 177.584 0.025 0.000 1.051 71 A CA -0.707 51.349 52.037 0.031 0.000 0.690 71 A CB 1.114 20.127 19.000 0.022 0.000 1.281 71 A HN 0.449 nan 8.150 nan 0.000 0.402 72 I N 0.488 121.073 120.570 0.024 0.000 2.530 72 I HA 0.977 5.149 4.170 0.003 0.000 0.297 72 I C 0.711 176.845 176.117 0.027 0.000 1.011 72 I CA 0.030 61.345 61.300 0.026 0.000 1.107 72 I CB 0.979 38.995 38.000 0.026 0.000 1.285 72 I HN 1.706 nan 8.210 nan 0.000 0.436 73 G N 1.684 110.504 108.800 0.033 0.000 2.342 73 G HA2 0.478 4.439 3.960 0.003 0.000 0.297 73 G HA3 0.478 4.439 3.960 0.003 0.000 0.297 73 G C -0.768 174.163 174.900 0.052 0.000 1.313 73 G CA -0.510 44.613 45.100 0.037 0.000 0.830 73 G HN 0.675 nan 8.290 nan 0.000 0.506 74 T N -0.135 114.453 114.554 0.056 0.000 2.913 74 T HA 0.519 4.871 4.350 0.003 0.000 0.297 74 T C -0.350 174.395 174.700 0.076 0.000 1.029 74 T CA 0.090 62.237 62.100 0.078 0.000 1.104 74 T CB 1.350 70.261 68.868 0.072 0.000 0.964 74 T HN 0.634 nan 8.240 nan 0.000 0.532 75 V N 4.525 124.505 119.914 0.111 0.000 2.569 75 V HA 0.415 4.537 4.120 0.003 0.000 0.301 75 V C -0.476 175.704 176.094 0.143 0.000 1.044 75 V CA -0.793 61.561 62.300 0.091 0.000 0.874 75 V CB 1.620 33.477 31.823 0.057 0.000 1.002 75 V HN 0.679 nan 8.190 nan 0.000 0.424 76 L N 5.278 126.560 121.223 0.099 0.000 2.334 76 L HA 0.787 5.129 4.340 0.003 0.000 0.275 76 L C -0.706 176.207 176.870 0.072 0.000 1.036 76 L CA -0.924 53.977 54.840 0.101 0.000 0.807 76 L CB 1.906 44.002 42.059 0.063 0.000 1.231 76 L HN 0.302 nan 8.230 nan 0.000 0.438 77 V N 1.027 120.982 119.914 0.069 0.000 2.638 77 V HA 0.927 5.049 4.120 0.003 0.000 0.306 77 V C 0.172 176.252 176.094 -0.024 0.000 1.052 77 V CA -0.277 62.033 62.300 0.017 0.000 0.885 77 V CB 1.611 33.455 31.823 0.034 0.000 0.999 77 V HN 1.012 nan 8.190 nan 0.000 0.424 78 G N 4.428 113.210 108.800 -0.029 0.000 2.488 78 G HA2 0.528 4.490 3.960 0.003 0.000 0.301 78 G HA3 0.528 4.490 3.960 0.003 0.000 0.301 78 G C -3.136 171.747 174.900 -0.028 0.000 1.339 78 G CA -0.646 44.433 45.100 -0.036 0.000 0.803 78 G HN 0.394 nan 8.290 nan 0.000 0.482 79 P HA 0.168 nan 4.420 nan 0.000 0.232 79 P C 0.227 177.517 177.300 -0.017 0.000 1.738 79 P CA 0.312 63.401 63.100 -0.019 0.000 0.948 79 P CB -0.206 31.485 31.700 -0.014 0.000 1.943 80 T N 1.857 116.400 114.554 -0.019 0.000 2.856 80 T HA 0.264 4.616 4.350 0.003 0.000 0.292 80 T C -1.055 173.634 174.700 -0.018 0.000 0.980 80 T CA -2.056 60.032 62.100 -0.019 0.000 1.091 80 T CB 0.720 69.577 68.868 -0.019 0.000 0.936 80 T HN 0.057 nan 8.240 nan 0.000 0.503 81 P HA 0.063 nan 4.420 nan 0.000 0.221 81 P C 0.345 177.636 177.300 -0.015 0.000 1.150 81 P CA 0.537 63.627 63.100 -0.016 0.000 0.800 81 P CB 0.260 31.950 31.700 -0.017 0.000 0.787 82 V N -0.452 119.453 119.914 -0.016 0.000 3.147 82 V HA 0.376 4.498 4.120 0.003 0.000 0.306 82 V C -1.413 174.671 176.094 -0.016 0.000 1.209 82 V CA -1.166 61.125 62.300 -0.015 0.000 1.023 82 V CB 2.268 34.083 31.823 -0.014 0.000 1.059 82 V HN -0.158 nan 8.190 nan 0.000 0.435 83 N N 3.598 122.289 118.700 -0.015 0.000 2.513 83 N HA 0.488 5.230 4.740 0.003 0.000 0.268 83 N C -0.858 174.643 175.510 -0.014 0.000 1.180 83 N CA 0.285 53.326 53.050 -0.015 0.000 0.948 83 N CB 1.288 39.766 38.487 -0.015 0.000 1.083 83 N HN 0.590 nan 8.380 nan 0.000 0.455 84 I N 2.589 123.151 120.570 -0.013 0.000 2.499 84 I HA 0.261 4.433 4.170 0.003 0.000 0.288 84 I C -0.438 175.672 176.117 -0.011 0.000 1.048 84 I CA -0.647 60.645 61.300 -0.013 0.000 1.062 84 I CB 1.908 39.899 38.000 -0.016 0.000 1.238 84 I HN 0.207 nan 8.210 nan 0.000 0.426 85 I N 5.519 126.082 120.570 -0.011 0.000 2.312 85 I HA 0.377 4.549 4.170 0.003 0.000 0.291 85 I C 0.863 176.974 176.117 -0.011 0.000 1.031 85 I CA 0.067 61.361 61.300 -0.011 0.000 1.293 85 I CB 0.397 38.389 38.000 -0.015 0.000 1.403 85 I HN 0.610 nan 8.210 nan 0.000 0.484 86 G N 5.650 114.447 108.800 -0.006 0.000 2.531 86 G HA2 0.380 4.342 3.960 0.003 0.000 0.313 86 G HA3 0.380 4.342 3.960 0.003 0.000 0.313 86 G C 0.916 175.813 174.900 -0.004 0.000 1.238 86 G CA -0.567 44.530 45.100 -0.005 0.000 0.994 86 G HN 0.568 nan 8.290 nan 0.000 0.493 87 R N 0.129 120.627 120.500 -0.003 0.000 2.133 87 R HA -0.184 4.158 4.340 0.003 0.000 0.247 87 R C 2.468 178.768 176.300 0.001 0.000 1.151 87 R CA 1.705 57.804 56.100 -0.002 0.000 0.971 87 R CB -0.296 30.004 30.300 0.001 0.000 0.866 87 R HN 0.747 nan 8.270 nan 0.000 0.447 88 N N 1.267 119.970 118.700 0.006 0.000 2.137 88 N HA -0.209 4.533 4.740 0.003 0.000 0.190 88 N C 1.554 177.068 175.510 0.008 0.000 1.017 88 N CA 1.631 54.688 53.050 0.010 0.000 0.859 88 N CB -0.234 38.263 38.487 0.017 0.000 1.002 88 N HN 0.311 nan 8.380 nan 0.000 0.428 89 L N -0.276 120.949 121.223 0.003 0.000 2.425 89 L HA 0.215 4.557 4.340 0.003 0.000 0.215 89 L C 2.523 179.385 176.870 -0.014 0.000 1.065 89 L CA -0.059 54.780 54.840 -0.001 0.000 0.842 89 L CB -0.105 41.953 42.059 -0.001 0.000 1.033 89 L HN -0.005 nan 8.230 nan 0.000 0.474 90 L N 0.220 121.433 121.223 -0.018 0.000 2.046 90 L HA -0.197 4.145 4.340 0.003 0.000 0.208 90 L C 2.867 179.720 176.870 -0.029 0.000 1.077 90 L CA 2.055 56.877 54.840 -0.030 0.000 0.747 90 L CB -1.023 41.021 42.059 -0.024 0.000 0.896 90 L HN 0.460 nan 8.230 nan 0.000 0.432 91 T N -3.387 111.158 114.554 -0.015 0.000 2.720 91 T HA -0.238 4.113 4.350 0.003 0.000 0.268 91 T C 1.842 176.536 174.700 -0.010 0.000 1.037 91 T CA 0.949 63.043 62.100 -0.010 0.000 1.144 91 T CB -0.303 68.563 68.868 -0.002 0.000 0.864 91 T HN 0.233 nan 8.240 nan 0.000 0.444 92 Q N 1.484 121.280 119.800 -0.007 0.000 2.181 92 Q HA 0.011 4.353 4.340 0.003 0.000 0.205 92 Q C 2.492 178.491 176.000 -0.000 0.000 0.980 92 Q CA 1.458 57.262 55.803 0.001 0.000 0.862 92 Q CB -0.570 28.174 28.738 0.009 0.000 0.905 92 Q HN 0.919 nan 8.270 nan 0.000 0.429 93 I N -4.558 115.992 120.570 -0.033 0.000 3.793 93 I HA 0.341 4.513 4.170 0.003 0.000 0.315 93 I C 0.864 176.940 176.117 -0.068 0.000 1.275 93 I CA 0.714 61.966 61.300 -0.079 0.000 1.214 93 I CB -0.015 37.846 38.000 -0.232 0.000 1.018 93 I HN 0.154 nan 8.210 nan 0.000 0.439 94 G N 1.405 110.184 108.800 -0.036 0.000 2.132 94 G HA2 -0.237 3.725 3.960 0.003 0.000 0.228 94 G HA3 -0.237 3.725 3.960 0.003 0.000 0.228 94 G C 0.166 175.045 174.900 -0.035 0.000 1.000 94 G CA -0.061 45.026 45.100 -0.022 0.000 0.693 94 G HN 0.487 nan 8.290 nan 0.000 0.515 95 C N 1.636 120.908 119.300 -0.048 0.000 2.632 95 C HA 0.684 5.146 4.460 0.003 0.000 0.415 95 C C 1.273 176.249 174.990 -0.022 0.000 1.332 95 C CA 0.898 59.891 59.018 -0.042 0.000 1.874 95 C CB -0.238 27.474 27.740 -0.047 0.000 2.596 95 C HN 0.932 nan 8.230 nan 0.000 0.590 96 T N 2.436 116.980 114.554 -0.016 0.000 2.901 96 T HA 0.713 5.065 4.350 0.003 0.000 0.293 96 T C -1.019 173.684 174.700 0.006 0.000 1.084 96 T CA -0.803 61.292 62.100 -0.007 0.000 1.008 96 T CB 0.921 69.781 68.868 -0.013 0.000 1.170 96 T HN 0.449 nan 8.240 nan 0.000 0.509 97 L N 2.191 123.427 121.223 0.022 0.000 2.313 97 L HA 0.578 4.920 4.340 0.003 0.000 0.283 97 L C -0.307 176.604 176.870 0.069 0.000 1.013 97 L CA -0.917 53.962 54.840 0.065 0.000 0.816 97 L CB 1.331 43.447 42.059 0.095 0.000 1.236 97 L HN 0.677 nan 8.230 nan 0.000 0.419 98 N N 3.916 122.671 118.700 0.093 0.000 2.240 98 N HA 0.740 5.482 4.740 0.003 0.000 0.302 98 N C -1.061 174.548 175.510 0.165 0.000 1.106 98 N CA -0.341 52.719 53.050 0.017 0.000 0.778 98 N CB 3.064 41.539 38.487 -0.020 0.000 1.431 98 N HN 0.450 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.932 119.950 -0.030 0.000 2.286 99 F HA 0.000 4.529 4.527 0.004 0.000 0.279 99 F CA 0.000 57.980 58.000 -0.033 0.000 1.383 99 F CB 0.000 38.974 39.000 -0.044 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574