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 1pro_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 63.122 63.100 0.036 0.000 0.800 1 P CB 0.000 31.726 31.700 0.043 0.000 0.726 2 Q N 0.722 120.539 119.800 0.029 0.000 2.271 2 Q HA 0.637 4.977 4.340 0.000 0.000 0.258 2 Q C -1.021 175.001 176.000 0.037 0.000 0.936 2 Q CA -0.628 55.194 55.803 0.030 0.000 0.909 2 Q CB 0.849 29.608 28.738 0.035 0.000 1.253 2 Q HN 0.375 nan 8.270 nan 0.000 0.440 3 I N 3.819 124.409 120.570 0.034 0.000 2.410 3 I HA 0.257 4.427 4.170 0.000 0.000 0.286 3 I C 0.277 176.422 176.117 0.046 0.000 1.009 3 I CA -0.739 60.585 61.300 0.040 0.000 1.111 3 I CB 1.893 39.907 38.000 0.023 0.000 1.262 3 I HN 0.669 nan 8.210 nan 0.000 0.443 4 T N 3.284 117.888 114.554 0.084 0.000 2.847 4 T HA 0.518 4.868 4.350 0.000 0.000 0.279 4 T C 0.383 175.102 174.700 0.033 0.000 0.984 4 T CA -0.648 61.508 62.100 0.092 0.000 0.988 4 T CB 1.550 70.578 68.868 0.267 0.000 1.040 4 T HN 0.463 nan 8.240 nan 0.000 0.528 5 L N 0.089 121.224 121.223 -0.147 0.000 2.965 5 L HA 0.330 4.670 4.340 0.000 0.000 0.254 5 L C 0.900 177.626 176.870 -0.240 0.000 1.220 5 L CA -0.521 54.207 54.840 -0.186 0.000 1.023 5 L CB -0.235 41.688 42.059 -0.226 0.000 1.355 5 L HN 0.758 nan 8.230 nan 0.000 0.545 6 W N 0.226 121.522 121.300 -0.007 0.000 2.425 6 W HA -0.006 4.654 4.660 -0.000 0.000 0.277 6 W C 1.243 177.758 176.519 -0.008 0.000 1.231 6 W CA 0.287 57.627 57.345 -0.008 0.000 1.248 6 W CB 0.059 29.516 29.460 -0.005 0.000 1.117 6 W HN 0.186 nan 8.180 nan 0.000 0.568 7 Q N -0.151 119.748 119.800 0.165 0.000 2.359 7 Q HA 0.380 4.720 4.340 0.000 0.000 0.275 7 Q C -0.053 175.970 176.000 0.039 0.000 1.082 7 Q CA -1.169 54.689 55.803 0.091 0.000 0.849 7 Q CB 1.537 30.326 28.738 0.086 0.000 1.377 7 Q HN -0.160 nan 8.270 nan 0.000 0.452 8 R N 2.108 122.621 120.500 0.022 0.000 2.538 8 R HA 0.030 4.370 4.340 0.000 0.000 0.282 8 R C -1.930 174.374 176.300 0.006 0.000 1.009 8 R CA -0.805 55.298 56.100 0.004 0.000 1.063 8 R CB -0.122 30.179 30.300 0.002 0.000 0.945 8 R HN 0.301 nan 8.270 nan 0.000 0.414 9 P HA 0.045 nan 4.420 nan 0.000 0.249 9 P C -0.697 176.604 177.300 0.002 0.000 1.737 9 P CA 0.320 63.420 63.100 0.001 0.000 1.128 9 P CB 0.073 31.767 31.700 -0.009 0.000 1.942 10 L N 2.101 123.328 121.223 0.007 0.000 2.325 10 L HA 0.557 4.897 4.340 0.000 0.000 0.279 10 L C 0.476 177.352 176.870 0.010 0.000 1.054 10 L CA -0.861 53.982 54.840 0.006 0.000 0.804 10 L CB 1.887 43.950 42.059 0.006 0.000 1.200 10 L HN 0.013 nan 8.230 nan 0.000 0.436 11 V N 1.188 121.107 119.914 0.008 0.000 2.962 11 V HA 0.392 4.513 4.120 0.000 0.000 0.313 11 V C -0.189 175.913 176.094 0.013 0.000 1.099 11 V CA -0.400 61.909 62.300 0.014 0.000 0.971 11 V CB 2.865 34.696 31.823 0.014 0.000 1.028 11 V HN 0.789 nan 8.190 nan 0.000 0.430 12 T N 6.238 120.802 114.554 0.016 0.000 2.832 12 T HA 0.550 4.900 4.350 0.000 0.000 0.296 12 T C -0.203 174.506 174.700 0.015 0.000 0.968 12 T CA 0.222 62.329 62.100 0.012 0.000 1.107 12 T CB 0.149 69.024 68.868 0.011 0.000 0.916 12 T HN 0.613 nan 8.240 nan 0.000 0.517 13 I N -0.217 120.357 120.570 0.007 0.000 2.785 13 I HA 0.762 4.933 4.170 0.000 0.000 0.302 13 I C -0.708 175.409 176.117 -0.001 0.000 1.069 13 I CA -1.283 60.022 61.300 0.007 0.000 1.045 13 I CB 2.329 40.330 38.000 0.002 0.000 1.236 13 I HN 0.356 nan 8.210 nan 0.000 0.429 14 K N 4.800 125.200 120.400 -0.001 0.000 2.376 14 K HA 0.747 5.068 4.320 0.000 0.000 0.257 14 K C -1.893 174.699 176.600 -0.013 0.000 0.939 14 K CA -0.556 55.727 56.287 -0.008 0.000 0.809 14 K CB 1.614 34.111 32.500 -0.006 0.000 1.121 14 K HN 0.706 nan 8.250 nan 0.000 0.425 15 I N 1.948 122.504 120.570 -0.023 0.000 2.607 15 I HA 0.325 4.495 4.170 0.000 0.000 0.290 15 I C 0.520 176.611 176.117 -0.044 0.000 1.129 15 I CA -0.674 60.605 61.300 -0.034 0.000 1.042 15 I CB 2.008 39.979 38.000 -0.049 0.000 1.242 15 I HN 0.733 nan 8.210 nan 0.000 0.421 16 G N 3.620 112.393 108.800 -0.045 0.000 2.341 16 G HA2 0.110 4.070 3.960 0.000 0.000 0.292 16 G HA3 0.110 4.070 3.960 0.000 0.000 0.292 16 G C 1.117 175.995 174.900 -0.035 0.000 1.021 16 G CA 0.791 45.862 45.100 -0.048 0.000 0.905 16 G HN 2.140 nan 8.290 nan 0.000 0.508 17 G N -2.139 106.646 108.800 -0.025 0.000 2.184 17 G HA2 -0.265 3.696 3.960 0.000 0.000 0.264 17 G HA3 -0.265 3.696 3.960 0.000 0.000 0.264 17 G C 0.284 175.172 174.900 -0.020 0.000 0.975 17 G CA 1.234 46.323 45.100 -0.019 0.000 0.642 17 G HN 1.177 nan 8.290 nan 0.000 0.536 18 Q N -0.625 119.160 119.800 -0.025 0.000 2.266 18 Q HA 0.730 5.070 4.340 0.000 0.000 0.261 18 Q C -0.648 175.339 176.000 -0.020 0.000 0.985 18 Q CA -1.061 54.727 55.803 -0.023 0.000 0.873 18 Q CB 1.852 30.572 28.738 -0.030 0.000 1.306 18 Q HN 0.110 nan 8.270 nan 0.000 0.447 19 L N 2.263 123.476 121.223 -0.016 0.000 2.295 19 L HA 0.509 4.850 4.340 0.000 0.000 0.285 19 L C -0.392 176.470 176.870 -0.013 0.000 1.035 19 L CA 0.086 54.919 54.840 -0.012 0.000 0.806 19 L CB 1.020 43.074 42.059 -0.009 0.000 1.214 19 L HN 0.546 nan 8.230 nan 0.000 0.426 20 K N 1.581 121.974 120.400 -0.012 0.000 2.509 20 K HA 0.581 4.901 4.320 0.000 0.000 0.266 20 K C -1.054 175.542 176.600 -0.008 0.000 0.987 20 K CA -0.807 55.472 56.287 -0.012 0.000 0.868 20 K CB 2.511 35.000 32.500 -0.018 0.000 1.421 20 K HN 0.454 nan 8.250 nan 0.000 0.444 21 E N 0.465 120.660 120.200 -0.007 0.000 2.195 21 E HA 0.662 5.012 4.350 0.000 0.000 0.271 21 E C -1.341 175.255 176.600 -0.006 0.000 0.923 21 E CA -0.936 55.462 56.400 -0.004 0.000 0.790 21 E CB 2.037 31.736 29.700 -0.002 0.000 1.155 21 E HN 0.549 nan 8.360 nan 0.000 0.402 22 A N 2.914 125.732 122.820 -0.004 0.000 2.498 22 A HA 0.513 4.833 4.320 0.000 0.000 0.298 22 A C -1.164 176.416 177.584 -0.007 0.000 1.075 22 A CA -0.686 51.347 52.037 -0.008 0.000 0.714 22 A CB 1.080 20.075 19.000 -0.008 0.000 1.299 22 A HN 0.597 nan 8.150 nan 0.000 0.407 23 L N 1.666 122.883 121.223 -0.010 0.000 2.331 23 L HA 0.247 4.588 4.340 0.000 0.000 0.278 23 L C -0.874 175.988 176.870 -0.014 0.000 1.106 23 L CA -0.797 54.036 54.840 -0.012 0.000 0.824 23 L CB 0.915 42.964 42.059 -0.016 0.000 1.142 23 L HN 0.588 nan 8.230 nan 0.000 0.443 24 L N 4.639 125.854 121.223 -0.014 0.000 2.325 24 L HA 0.213 4.553 4.340 0.000 0.000 0.284 24 L C -0.084 176.773 176.870 -0.021 0.000 1.089 24 L CA 0.407 55.237 54.840 -0.017 0.000 0.836 24 L CB 0.370 42.419 42.059 -0.017 0.000 1.184 24 L HN 0.416 nan 8.230 nan 0.000 0.444 25 D N 1.503 121.890 120.400 -0.022 0.000 2.454 25 D HA 0.154 4.794 4.640 0.000 0.000 0.247 25 D C 1.137 177.423 176.300 -0.024 0.000 1.129 25 D CA -0.109 53.876 54.000 -0.025 0.000 0.877 25 D CB 1.319 42.104 40.800 -0.026 0.000 1.082 25 D HN 0.634 nan 8.370 nan 0.000 0.537 26 T N -0.172 114.367 114.554 -0.025 0.000 3.035 26 T HA 0.020 4.370 4.350 0.000 0.000 0.268 26 T C 1.700 176.386 174.700 -0.022 0.000 1.109 26 T CA 0.698 62.786 62.100 -0.021 0.000 1.119 26 T CB 0.079 68.936 68.868 -0.017 0.000 0.900 26 T HN 0.302 nan 8.240 nan 0.000 0.503 27 G N 0.721 109.504 108.800 -0.028 0.000 2.920 27 G HA2 0.476 4.436 3.960 0.000 0.000 0.208 27 G HA3 0.476 4.436 3.960 0.000 0.000 0.208 27 G C 0.475 175.356 174.900 -0.031 0.000 1.159 27 G CA 0.036 45.118 45.100 -0.030 0.000 0.784 27 G HN 0.812 nan 8.290 nan 0.000 0.535 28 A N 0.517 123.319 122.820 -0.029 0.000 2.260 28 A HA 0.520 4.840 4.320 0.000 0.000 0.314 28 A C 0.681 178.250 177.584 -0.024 0.000 1.257 28 A CA -0.482 51.537 52.037 -0.031 0.000 0.871 28 A CB 0.778 19.760 19.000 -0.030 0.000 1.166 28 A HN 0.051 nan 8.150 nan 0.000 0.522 29 D N 0.981 121.366 120.400 -0.024 0.000 2.178 29 D HA -0.042 4.598 4.640 0.000 0.000 0.202 29 D C 0.068 176.361 176.300 -0.010 0.000 0.974 29 D CA 1.507 55.498 54.000 -0.016 0.000 0.841 29 D CB 0.288 41.079 40.800 -0.015 0.000 0.953 29 D HN 0.613 nan 8.370 nan 0.000 0.478 30 D N -0.611 119.781 120.400 -0.013 0.000 2.450 30 D HA 0.256 4.897 4.640 0.000 0.000 0.238 30 D C -0.392 175.904 176.300 -0.006 0.000 1.020 30 D CA -0.322 53.675 54.000 -0.005 0.000 1.010 30 D CB 1.865 42.664 40.800 -0.002 0.000 1.342 30 D HN -0.255 nan 8.370 nan 0.000 0.530 31 T N 0.555 115.110 114.554 0.002 0.000 2.767 31 T HA 0.401 4.751 4.350 0.000 0.000 0.288 31 T C -0.466 174.235 174.700 0.001 0.000 0.963 31 T CA -0.437 61.663 62.100 -0.000 0.000 1.019 31 T CB 1.062 69.933 68.868 0.005 0.000 0.923 31 T HN 0.114 nan 8.240 nan 0.000 0.468 32 V N 6.357 126.267 119.914 -0.008 0.000 2.577 32 V HA 0.687 4.808 4.120 0.000 0.000 0.303 32 V C -1.461 174.624 176.094 -0.016 0.000 1.042 32 V CA -0.768 61.526 62.300 -0.009 0.000 0.872 32 V CB 1.205 33.018 31.823 -0.017 0.000 0.998 32 V HN 0.780 nan 8.190 nan 0.000 0.423 33 L N 5.597 126.809 121.223 -0.019 0.000 2.341 33 L HA 0.631 4.971 4.340 0.000 0.000 0.267 33 L C 0.312 177.162 176.870 -0.033 0.000 1.009 33 L CA -0.850 53.974 54.840 -0.028 0.000 0.819 33 L CB 2.091 44.127 42.059 -0.037 0.000 1.323 33 L HN 0.818 nan 8.230 nan 0.000 0.425 34 E N 0.552 120.732 120.200 -0.034 0.000 2.425 34 E HA -0.013 4.337 4.350 0.000 0.000 0.258 34 E C -0.508 176.065 176.600 -0.046 0.000 1.151 34 E CA -0.633 55.745 56.400 -0.035 0.000 0.958 34 E CB 0.670 30.352 29.700 -0.030 0.000 0.968 34 E HN 0.424 nan 8.360 nan 0.000 0.451 35 E N 1.312 121.484 120.200 -0.046 0.000 2.480 35 E HA 0.046 4.396 4.350 0.000 0.000 0.258 35 E C -0.396 176.169 176.600 -0.059 0.000 0.984 35 E CA 0.609 56.975 56.400 -0.057 0.000 0.930 35 E CB 0.193 29.863 29.700 -0.050 0.000 0.936 35 E HN 0.515 nan 8.360 nan 0.000 0.466 36 M N 1.931 121.485 119.600 -0.076 0.000 2.644 36 M HA 0.393 4.873 4.480 0.000 0.000 0.273 36 M C -0.853 175.390 176.300 -0.094 0.000 1.253 36 M CA -0.901 54.352 55.300 -0.078 0.000 0.852 36 M CB 1.506 34.054 32.600 -0.087 0.000 1.708 36 M HN 0.271 nan 8.290 nan 0.000 0.471 37 N N 1.032 119.686 118.700 -0.077 0.000 2.468 37 N HA 0.461 5.201 4.740 0.000 0.000 0.265 37 N C -1.944 173.493 175.510 -0.122 0.000 1.199 37 N CA -0.270 52.739 53.050 -0.068 0.000 0.928 37 N CB 0.628 39.090 38.487 -0.042 0.000 1.059 37 N HN 0.560 nan 8.380 nan 0.000 0.467 38 L N 5.319 126.448 121.223 -0.157 0.000 2.513 38 L HA 0.502 4.842 4.340 0.000 0.000 0.261 38 L C -2.389 174.391 176.870 -0.151 0.000 0.945 38 L CA -1.570 53.102 54.840 -0.281 0.000 0.848 38 L CB 2.090 43.741 42.059 -0.681 0.000 1.334 38 L HN 0.522 nan 8.230 nan 0.000 0.407 39 P HA 0.660 nan 4.420 nan 0.000 0.280 39 P C -0.179 177.238 177.300 0.195 0.000 1.244 39 P CA 0.151 63.288 63.100 0.062 0.000 0.784 39 P CB 1.487 33.207 31.700 0.034 0.000 0.913 40 G N 2.307 111.278 108.800 0.285 0.000 2.316 40 G HA2 0.007 3.967 3.960 0.000 0.000 0.349 40 G HA3 0.007 3.967 3.960 0.000 0.000 0.349 40 G C -1.215 173.893 174.900 0.346 0.000 1.274 40 G CA -1.031 44.255 45.100 0.311 0.000 1.018 40 G HN 0.612 nan 8.290 nan 0.000 0.486 41 R N -0.213 120.400 120.500 0.188 0.000 2.543 41 R HA 0.811 5.152 4.340 0.000 0.000 0.268 41 R C 0.097 176.347 176.300 -0.084 0.000 1.067 41 R CA 0.064 56.160 56.100 -0.007 0.000 1.142 41 R CB 0.836 31.091 30.300 -0.074 0.000 1.110 41 R HN 0.854 nan 8.270 nan 0.000 0.549 42 W N -0.894 120.197 121.300 -0.348 0.000 3.146 42 W HA 0.533 5.194 4.660 0.001 0.000 0.319 42 W C -1.632 174.726 176.519 -0.270 0.000 1.258 42 W CA -1.055 55.969 57.345 -0.536 0.000 1.189 42 W CB 0.718 29.589 29.460 -0.983 0.000 1.412 42 W HN 0.210 nan 8.180 nan 0.000 0.567 43 K N 2.966 123.425 120.400 0.098 0.000 2.244 43 K HA 0.459 4.779 4.320 0.000 0.000 0.260 43 K C -2.352 174.430 176.600 0.304 0.000 0.951 43 K CA -2.105 54.218 56.287 0.060 0.000 0.826 43 K CB 1.421 33.932 32.500 0.017 0.000 1.108 43 K HN 0.027 nan 8.250 nan 0.000 0.433 44 P HA 0.072 nan 4.420 nan 0.000 0.268 44 P C -0.840 176.552 177.300 0.154 0.000 1.205 44 P CA -0.143 63.143 63.100 0.310 0.000 0.771 44 P CB 0.929 32.813 31.700 0.307 0.000 0.858 45 K N 2.378 122.852 120.400 0.124 0.000 2.522 45 K HA 0.616 4.937 4.320 0.000 0.000 0.275 45 K C -1.263 175.396 176.600 0.100 0.000 1.006 45 K CA -0.943 55.402 56.287 0.096 0.000 0.890 45 K CB 1.911 34.460 32.500 0.081 0.000 1.475 45 K HN 0.404 nan 8.250 nan 0.000 0.441 46 M N 3.123 122.797 119.600 0.123 0.000 2.457 46 M HA 0.471 4.951 4.480 0.000 0.000 0.300 46 M C -0.760 175.630 176.300 0.149 0.000 1.141 46 M CA -0.893 54.511 55.300 0.173 0.000 0.901 46 M CB 1.990 34.759 32.600 0.282 0.000 1.687 46 M HN 0.522 nan 8.290 nan 0.000 0.449 47 I N -0.714 119.878 120.570 0.037 0.000 2.740 47 I HA 0.961 5.131 4.170 0.000 0.000 0.303 47 I C -0.047 175.754 176.117 -0.527 0.000 1.044 47 I CA -0.903 60.310 61.300 -0.144 0.000 1.064 47 I CB 1.977 39.912 38.000 -0.108 0.000 1.249 47 I HN 0.660 nan 8.210 nan 0.000 0.433 48 G N 2.140 110.417 108.800 -0.872 0.000 2.379 48 G HA2 0.695 4.656 3.960 0.000 0.000 0.327 48 G HA3 0.695 4.656 3.960 0.000 0.000 0.327 48 G C -0.472 174.109 174.900 -0.532 0.000 1.145 48 G CA -0.551 43.764 45.100 -1.308 0.000 0.905 48 G HN 1.068 nan 8.290 nan 0.000 0.466 49 G N 0.303 108.885 108.800 -0.364 0.000 3.176 49 G HA2 0.437 4.397 3.960 0.000 0.000 0.272 49 G HA3 0.437 4.397 3.960 0.000 0.000 0.272 49 G C 0.823 175.653 174.900 -0.117 0.000 1.349 49 G CA -0.679 44.310 45.100 -0.184 0.000 0.953 49 G HN 0.532 nan 8.290 nan 0.000 0.559 50 I N 0.039 120.567 120.570 -0.071 0.000 2.226 50 I HA -0.063 4.108 4.170 0.000 0.000 0.245 50 I C 2.397 178.502 176.117 -0.019 0.000 1.100 50 I CA 1.799 63.075 61.300 -0.040 0.000 1.374 50 I CB 0.122 38.101 38.000 -0.034 0.000 1.057 50 I HN 0.529 nan 8.210 nan 0.000 0.413 51 G N -0.491 108.300 108.800 -0.015 0.000 3.042 51 G HA2 0.453 4.414 3.960 0.000 0.000 0.212 51 G HA3 0.453 4.414 3.960 0.000 0.000 0.212 51 G C 0.474 175.395 174.900 0.034 0.000 1.166 51 G CA 0.545 45.649 45.100 0.008 0.000 0.767 51 G HN 0.638 nan 8.290 nan 0.000 0.546 52 G N -0.850 107.971 108.800 0.035 0.000 2.291 52 G HA2 0.243 4.203 3.960 0.000 0.000 0.249 52 G HA3 0.243 4.203 3.960 0.000 0.000 0.249 52 G C -1.539 173.415 174.900 0.090 0.000 1.340 52 G CA -1.056 44.125 45.100 0.135 0.000 1.017 52 G HN 0.081 nan 8.290 nan 0.000 0.470 53 F N 0.894 120.844 119.950 0.001 0.000 2.492 53 F HA 0.822 5.349 4.527 -0.000 0.000 0.327 53 F C 0.820 176.620 175.800 0.001 0.000 1.079 53 F CA -0.707 57.294 58.000 0.002 0.000 0.967 53 F CB 1.897 40.899 39.000 0.004 0.000 1.169 53 F HN 0.594 nan 8.300 nan 0.000 0.472 54 I N -0.610 120.026 120.570 0.110 0.000 2.785 54 I HA 0.595 4.765 4.170 0.000 0.000 0.302 54 I C -1.360 174.809 176.117 0.087 0.000 1.069 54 I CA -1.171 60.175 61.300 0.077 0.000 1.045 54 I CB 2.298 40.309 38.000 0.019 0.000 1.236 54 I HN 0.388 nan 8.210 nan 0.000 0.429 55 K N 4.102 124.543 120.400 0.068 0.000 2.201 55 K HA 0.656 4.977 4.320 0.000 0.000 0.278 55 K C -0.542 176.071 176.600 0.021 0.000 1.027 55 K CA -0.710 55.614 56.287 0.061 0.000 0.909 55 K CB 1.985 34.520 32.500 0.057 0.000 1.062 55 K HN 0.596 nan 8.250 nan 0.000 0.465 56 V N -0.310 119.616 119.914 0.020 0.000 3.141 56 V HA 0.581 4.702 4.120 0.000 0.000 0.312 56 V C -0.725 175.347 176.094 -0.037 0.000 1.157 56 V CA -1.455 60.834 62.300 -0.018 0.000 1.041 56 V CB 1.819 33.643 31.823 0.003 0.000 1.071 56 V HN 0.676 nan 8.190 nan 0.000 0.441 57 R N 1.151 121.582 120.500 -0.116 0.000 2.338 57 R HA 0.526 4.866 4.340 0.000 0.000 0.317 57 R C -0.645 175.654 176.300 -0.002 0.000 0.968 57 R CA -0.440 55.553 56.100 -0.179 0.000 0.849 57 R CB 1.769 31.654 30.300 -0.692 0.000 1.128 57 R HN 0.870 nan 8.270 nan 0.000 0.448 58 Q N 3.112 122.943 119.800 0.052 0.000 2.278 58 Q HA 0.218 4.559 4.340 0.000 0.000 0.257 58 Q C -1.440 174.560 176.000 0.000 0.000 0.928 58 Q CA -0.435 55.413 55.803 0.075 0.000 0.932 58 Q CB 0.789 29.572 28.738 0.075 0.000 1.221 58 Q HN 0.547 nan 8.270 nan 0.000 0.434 59 Y N 2.446 122.807 120.300 0.101 0.000 2.341 59 Y HA 0.306 4.856 4.550 0.000 0.000 0.338 59 Y C -0.529 175.413 175.900 0.069 0.000 0.965 59 Y CA -0.794 57.368 58.100 0.104 0.000 1.108 59 Y CB 1.709 40.214 38.460 0.075 0.000 1.180 59 Y HN 0.637 nan 8.280 nan 0.000 0.458 60 D N 2.086 122.600 120.400 0.191 0.000 2.268 60 D HA 0.192 4.833 4.640 0.000 0.000 0.249 60 D C -0.233 176.136 176.300 0.116 0.000 1.008 60 D CA -0.286 53.788 54.000 0.122 0.000 0.939 60 D CB 1.038 41.884 40.800 0.077 0.000 1.170 60 D HN 0.435 nan 8.370 nan 0.000 0.468 61 Q N 0.215 120.064 119.800 0.080 0.000 2.451 61 Q HA -0.168 4.173 4.340 0.000 0.000 0.305 61 Q C -0.795 175.243 176.000 0.063 0.000 1.345 61 Q CA 0.547 56.387 55.803 0.062 0.000 0.854 61 Q CB -0.655 28.115 28.738 0.054 0.000 1.162 61 Q HN 0.410 nan 8.270 nan 0.000 0.440 62 I N 1.229 121.837 120.570 0.063 0.000 2.365 62 I HA 0.188 4.358 4.170 0.000 0.000 0.291 62 I C 0.692 176.823 176.117 0.023 0.000 1.004 62 I CA -0.768 60.556 61.300 0.040 0.000 1.311 62 I CB 1.001 39.021 38.000 0.032 0.000 1.401 62 I HN 0.183 nan 8.210 nan 0.000 0.491 63 L N 8.216 129.447 121.223 0.013 0.000 2.331 63 L HA 0.497 4.838 4.340 0.000 0.000 0.278 63 L C -0.543 176.329 176.870 0.002 0.000 1.106 63 L CA 0.305 55.151 54.840 0.010 0.000 0.824 63 L CB 0.729 42.793 42.059 0.009 0.000 1.142 63 L HN 0.540 nan 8.230 nan 0.000 0.443 64 I N 3.886 124.461 120.570 0.009 0.000 2.569 64 I HA 0.386 4.557 4.170 0.000 0.000 0.290 64 I C -1.060 175.068 176.117 0.018 0.000 1.088 64 I CA -0.472 60.832 61.300 0.006 0.000 1.047 64 I CB 1.793 39.795 38.000 0.004 0.000 1.237 64 I HN 0.732 nan 8.210 nan 0.000 0.421 65 E N 7.556 127.765 120.200 0.016 0.000 2.134 65 E HA 0.521 4.871 4.350 0.000 0.000 0.278 65 E C -1.375 175.249 176.600 0.040 0.000 0.959 65 E CA -0.533 55.884 56.400 0.028 0.000 0.783 65 E CB 1.167 30.874 29.700 0.013 0.000 1.095 65 E HN 0.505 nan 8.360 nan 0.000 0.399 66 I N 4.601 125.216 120.570 0.074 0.000 2.411 66 I HA 0.175 4.345 4.170 0.000 0.000 0.284 66 I C -0.212 175.990 176.117 0.142 0.000 1.012 66 I CA -0.874 60.471 61.300 0.074 0.000 1.119 66 I CB 1.531 39.560 38.000 0.049 0.000 1.261 66 I HN 0.735 nan 8.210 nan 0.000 0.448 67 C N 6.002 125.366 119.300 0.108 0.000 4.028 67 C HA -0.176 4.284 4.460 0.000 0.000 0.300 67 C C 1.608 176.676 174.990 0.129 0.000 1.399 67 C CA 0.691 59.788 59.018 0.132 0.000 2.051 67 C CB -2.316 25.520 27.740 0.160 0.000 1.318 67 C HN 1.362 nan 8.230 nan 0.000 0.696 68 G N 0.892 109.708 108.800 0.027 0.000 2.153 68 G HA2 -0.254 3.707 3.960 0.000 0.000 0.252 68 G HA3 -0.254 3.707 3.960 0.000 0.000 0.252 68 G C -0.344 174.418 174.900 -0.230 0.000 0.994 68 G CA 0.914 45.956 45.100 -0.097 0.000 0.698 68 G HN 1.182 nan 8.290 nan 0.000 0.521 69 H N -0.055 119.015 119.070 0.001 0.000 2.505 69 H HA 0.596 5.152 4.556 0.001 0.000 0.338 69 H C 0.257 175.586 175.328 0.001 0.000 1.057 69 H CA -0.567 55.482 56.048 0.001 0.000 1.202 69 H CB 1.180 30.943 29.762 0.002 0.000 1.466 69 H HN 0.247 nan 8.280 nan 0.000 0.499 70 K N 1.852 122.303 120.400 0.085 0.000 2.174 70 K HA 0.773 5.093 4.320 0.000 0.000 0.275 70 K C -0.588 176.046 176.600 0.056 0.000 1.015 70 K CA -0.690 55.629 56.287 0.054 0.000 0.933 70 K CB 1.493 34.010 32.500 0.028 0.000 1.025 70 K HN 0.658 nan 8.250 nan 0.000 0.463 71 A N 2.864 125.709 122.820 0.041 0.000 2.587 71 A HA 0.720 5.041 4.320 0.000 0.000 0.293 71 A C -1.289 176.310 177.584 0.025 0.000 1.087 71 A CA -0.768 51.288 52.037 0.032 0.000 0.692 71 A CB 1.122 20.139 19.000 0.029 0.000 1.291 71 A HN 0.652 nan 8.150 nan 0.000 0.407 72 I N 0.765 121.350 120.570 0.024 0.000 2.533 72 I HA 0.680 4.850 4.170 0.000 0.000 0.290 72 I C 0.415 176.549 176.117 0.027 0.000 1.056 72 I CA -0.222 61.093 61.300 0.025 0.000 1.057 72 I CB 2.384 40.399 38.000 0.025 0.000 1.240 72 I HN 1.027 nan 8.210 nan 0.000 0.423 73 G N 3.135 111.954 108.800 0.032 0.000 2.489 73 G HA2 0.350 4.311 3.960 0.000 0.000 0.305 73 G HA3 0.350 4.311 3.960 0.000 0.000 0.305 73 G C -1.327 173.604 174.900 0.050 0.000 1.311 73 G CA -0.456 44.666 45.100 0.036 0.000 0.813 73 G HN 0.339 nan 8.290 nan 0.000 0.480 74 T N 0.367 114.952 114.554 0.052 0.000 2.851 74 T HA 0.516 4.866 4.350 0.000 0.000 0.298 74 T C -0.184 174.557 174.700 0.068 0.000 0.977 74 T CA -0.037 62.105 62.100 0.070 0.000 1.126 74 T CB 1.377 70.280 68.868 0.060 0.000 0.916 74 T HN 0.519 nan 8.240 nan 0.000 0.529 75 V N 4.788 124.762 119.914 0.100 0.000 2.588 75 V HA 0.458 4.578 4.120 0.000 0.000 0.304 75 V C -0.288 175.886 176.094 0.133 0.000 1.042 75 V CA -0.925 61.425 62.300 0.084 0.000 0.877 75 V CB 1.770 33.622 31.823 0.048 0.000 0.996 75 V HN 0.723 nan 8.190 nan 0.000 0.425 76 L N 4.886 126.160 121.223 0.085 0.000 2.307 76 L HA 0.712 5.052 4.340 0.000 0.000 0.284 76 L C -0.688 176.217 176.870 0.058 0.000 1.023 76 L CA -0.787 54.104 54.840 0.085 0.000 0.810 76 L CB 1.853 43.938 42.059 0.043 0.000 1.231 76 L HN 0.322 nan 8.230 nan 0.000 0.423 77 V N 1.920 121.873 119.914 0.065 0.000 2.555 77 V HA 0.955 5.075 4.120 0.000 0.000 0.302 77 V C 0.354 176.427 176.094 -0.035 0.000 1.038 77 V CA -0.176 62.127 62.300 0.005 0.000 0.887 77 V CB 1.524 33.349 31.823 0.003 0.000 0.991 77 V HN 1.023 nan 8.190 nan 0.000 0.434 78 G N 4.665 113.439 108.800 -0.043 0.000 2.348 78 G HA2 0.388 4.348 3.960 0.000 0.000 0.296 78 G HA3 0.388 4.348 3.960 0.000 0.000 0.296 78 G C -3.090 171.788 174.900 -0.036 0.000 1.258 78 G CA -0.386 44.685 45.100 -0.049 0.000 0.868 78 G HN 0.416 nan 8.290 nan 0.000 0.488 79 P HA 0.202 nan 4.420 nan 0.000 0.218 79 P C 0.199 177.487 177.300 -0.019 0.000 1.793 79 P CA 0.309 63.396 63.100 -0.021 0.000 0.941 79 P CB -0.050 31.641 31.700 -0.015 0.000 1.919 80 T N 1.789 116.330 114.554 -0.023 0.000 2.910 80 T HA 0.261 4.611 4.350 0.000 0.000 0.293 80 T C -0.840 173.848 174.700 -0.020 0.000 1.015 80 T CA -1.761 60.325 62.100 -0.023 0.000 1.094 80 T CB 0.619 69.471 68.868 -0.026 0.000 0.968 80 T HN 0.091 nan 8.240 nan 0.000 0.521 81 P HA 0.087 nan 4.420 nan 0.000 0.225 81 P C 0.048 177.338 177.300 -0.016 0.000 1.156 81 P CA 0.511 63.601 63.100 -0.016 0.000 0.787 81 P CB -0.077 31.614 31.700 -0.015 0.000 0.802 82 V N -3.297 116.606 119.914 -0.019 0.000 2.925 82 V HA 0.519 4.640 4.120 0.000 0.000 0.311 82 V C -0.660 175.422 176.094 -0.020 0.000 1.104 82 V CA -1.423 60.867 62.300 -0.018 0.000 0.954 82 V CB 1.699 33.512 31.823 -0.017 0.000 1.022 82 V HN -0.209 nan 8.190 nan 0.000 0.427 83 N N 2.458 121.147 118.700 -0.018 0.000 2.470 83 N HA 0.559 5.300 4.740 0.000 0.000 0.268 83 N C -0.814 174.685 175.510 -0.018 0.000 1.136 83 N CA 0.116 53.154 53.050 -0.019 0.000 0.961 83 N CB 1.369 39.845 38.487 -0.019 0.000 1.067 83 N HN 0.736 nan 8.380 nan 0.000 0.468 84 I N 3.164 123.723 120.570 -0.018 0.000 2.436 84 I HA 0.297 4.467 4.170 0.000 0.000 0.289 84 I C -0.323 175.784 176.117 -0.015 0.000 1.010 84 I CA -0.719 60.570 61.300 -0.019 0.000 1.098 84 I CB 1.686 39.672 38.000 -0.023 0.000 1.266 84 I HN 0.163 nan 8.210 nan 0.000 0.434 85 I N 5.711 126.272 120.570 -0.014 0.000 2.307 85 I HA 0.372 4.542 4.170 0.000 0.000 0.289 85 I C 0.803 176.912 176.117 -0.014 0.000 1.021 85 I CA 0.049 61.341 61.300 -0.012 0.000 1.224 85 I CB 0.594 38.587 38.000 -0.011 0.000 1.376 85 I HN 0.611 nan 8.210 nan 0.000 0.470 86 G N 5.807 114.600 108.800 -0.012 0.000 2.583 86 G HA2 0.399 4.360 3.960 0.000 0.000 0.280 86 G HA3 0.399 4.360 3.960 0.000 0.000 0.280 86 G C 0.851 175.744 174.900 -0.011 0.000 1.376 86 G CA -0.483 44.608 45.100 -0.014 0.000 1.043 86 G HN 0.544 nan 8.290 nan 0.000 0.538 87 R N 0.172 120.665 120.500 -0.011 0.000 2.115 87 R HA -0.112 4.228 4.340 0.000 0.000 0.230 87 R C 2.434 178.731 176.300 -0.005 0.000 1.111 87 R CA 1.256 57.351 56.100 -0.009 0.000 0.976 87 R CB -0.197 30.099 30.300 -0.008 0.000 0.870 87 R HN 0.688 nan 8.270 nan 0.000 0.445 88 N N 1.410 120.110 118.700 -0.001 0.000 2.192 88 N HA -0.218 4.523 4.740 0.000 0.000 0.188 88 N C 1.471 176.983 175.510 0.003 0.000 1.013 88 N CA 1.612 54.664 53.050 0.004 0.000 0.863 88 N CB -0.289 38.204 38.487 0.009 0.000 0.990 88 N HN 0.309 nan 8.380 nan 0.000 0.430 89 L N -0.404 120.819 121.223 0.000 0.000 2.470 89 L HA 0.230 4.570 4.340 0.000 0.000 0.219 89 L C 2.402 179.266 176.870 -0.011 0.000 1.071 89 L CA -0.041 54.798 54.840 -0.001 0.000 0.850 89 L CB -0.082 41.978 42.059 0.001 0.000 1.040 89 L HN -0.001 nan 8.230 nan 0.000 0.475 90 L N 0.182 121.396 121.223 -0.016 0.000 2.131 90 L HA -0.178 4.162 4.340 0.000 0.000 0.210 90 L C 2.760 179.613 176.870 -0.027 0.000 1.092 90 L CA 1.908 56.732 54.840 -0.026 0.000 0.759 90 L CB -0.888 41.157 42.059 -0.023 0.000 0.903 90 L HN 0.439 nan 8.230 nan 0.000 0.435 91 T N -3.811 110.733 114.554 -0.017 0.000 2.915 91 T HA -0.187 4.163 4.350 0.000 0.000 0.269 91 T C 1.733 176.424 174.700 -0.014 0.000 1.071 91 T CA 0.808 62.900 62.100 -0.014 0.000 1.132 91 T CB -0.157 68.707 68.868 -0.007 0.000 0.878 91 T HN 0.380 nan 8.240 nan 0.000 0.479 92 Q N 0.802 120.595 119.800 -0.011 0.000 2.172 92 Q HA 0.139 4.479 4.340 0.000 0.000 0.200 92 Q C 2.281 178.274 176.000 -0.012 0.000 0.964 92 Q CA 1.200 57.000 55.803 -0.004 0.000 0.855 92 Q CB -0.281 28.460 28.738 0.005 0.000 0.918 92 Q HN 0.838 nan 8.270 nan 0.000 0.444 93 I N -3.790 116.756 120.570 -0.041 0.000 3.812 93 I HA 0.349 4.519 4.170 0.000 0.000 0.320 93 I C 0.716 176.766 176.117 -0.111 0.000 1.276 93 I CA 0.452 61.695 61.300 -0.095 0.000 1.164 93 I CB -0.134 37.761 38.000 -0.176 0.000 1.009 93 I HN 0.117 nan 8.210 nan 0.000 0.431 94 G N 1.785 110.549 108.800 -0.060 0.000 2.225 94 G HA2 -0.306 3.654 3.960 0.000 0.000 0.264 94 G HA3 -0.306 3.654 3.960 0.000 0.000 0.264 94 G C 0.144 175.011 174.900 -0.055 0.000 1.060 94 G CA 0.125 45.197 45.100 -0.046 0.000 0.833 94 G HN 0.643 nan 8.290 nan 0.000 0.498 95 C N 1.762 121.028 119.300 -0.058 0.000 2.527 95 C HA 0.867 5.327 4.460 0.000 0.000 0.396 95 C C 1.128 176.102 174.990 -0.027 0.000 1.289 95 C CA 0.677 59.664 59.018 -0.051 0.000 2.047 95 C CB -0.059 27.647 27.740 -0.057 0.000 2.568 95 C HN 1.122 nan 8.230 nan 0.000 0.573 96 T N 4.448 118.992 114.554 -0.018 0.000 2.916 96 T HA 0.644 4.994 4.350 0.000 0.000 0.292 96 T C -0.956 173.748 174.700 0.008 0.000 1.055 96 T CA -0.850 61.246 62.100 -0.005 0.000 1.009 96 T CB 1.422 70.286 68.868 -0.007 0.000 1.118 96 T HN 0.581 nan 8.240 nan 0.000 0.497 97 L N 1.954 123.191 121.223 0.025 0.000 2.317 97 L HA 0.614 4.954 4.340 0.000 0.000 0.281 97 L C -0.716 176.201 176.870 0.078 0.000 1.024 97 L CA -0.544 54.330 54.840 0.056 0.000 0.810 97 L CB 1.067 43.167 42.059 0.068 0.000 1.240 97 L HN 0.792 nan 8.230 nan 0.000 0.427 98 N N 4.950 123.713 118.700 0.104 0.000 2.260 98 N HA 0.660 5.400 4.740 0.000 0.000 0.293 98 N C -1.393 174.235 175.510 0.197 0.000 1.058 98 N CA -0.232 52.865 53.050 0.079 0.000 0.824 98 N CB 2.646 41.152 38.487 0.031 0.000 1.551 98 N HN 0.504 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.941 119.950 -0.014 0.000 2.286 99 F HA 0.000 4.528 4.527 0.001 0.000 0.279 99 F CA 0.000 57.992 58.000 -0.014 0.000 1.383 99 F CB 0.000 38.986 39.000 -0.023 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574