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 1a94_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWEPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLL TQIGATLNF 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 0.000 177.295 177.300 -0.009 0.000 1.155 1 P CA 0.000 63.100 63.100 0.000 0.000 0.800 1 P CB 0.000 31.696 31.700 -0.007 0.000 0.726 2 Q N 1.516 121.317 119.800 0.001 0.000 2.325 2 Q HA 0.361 nan 4.340 nan 0.000 0.270 2 Q C -0.648 175.354 176.000 0.005 0.000 1.020 2 Q CA -0.089 55.715 55.803 0.001 0.000 0.785 2 Q CB 1.102 29.847 28.738 0.011 0.000 1.259 2 Q HN -0.060 8.216 8.270 0.009 0.000 0.452 3 I N 6.432 126.999 120.570 -0.006 0.000 2.354 3 I HA 0.127 nan 4.170 nan 0.000 0.292 3 I C -0.130 175.978 176.117 -0.015 0.000 0.989 3 I CA -0.419 60.880 61.300 -0.002 0.000 1.188 3 I CB 0.726 38.719 38.000 -0.011 0.000 1.342 3 I HN 0.122 8.324 8.210 -0.014 0.000 0.457 4 T N 4.249 118.803 114.554 -0.000 0.000 2.899 4 T HA 0.247 nan 4.350 nan 0.000 0.284 4 T C 0.500 175.133 174.700 -0.111 0.000 1.004 4 T CA -1.354 60.706 62.100 -0.067 0.000 1.043 4 T CB 1.178 70.059 68.868 0.021 0.000 1.013 4 T HN 0.130 8.393 8.240 0.038 0.000 0.518 5 L N 0.381 121.441 121.223 -0.272 0.000 2.741 5 L HA 0.396 nan 4.340 nan 0.000 0.237 5 L C 0.438 177.214 176.870 -0.157 0.000 1.178 5 L CA -1.271 53.450 54.840 -0.199 0.000 0.973 5 L CB -1.433 40.508 42.059 -0.197 0.000 1.255 5 L HN 0.478 8.453 8.230 -0.425 0.000 0.498 6 W N 0.557 121.851 121.300 -0.009 0.000 2.358 6 W HA -0.283 nan 4.660 nan 0.000 0.303 6 W C 0.393 176.906 176.519 -0.010 0.000 1.208 6 W CA 0.982 58.321 57.345 -0.009 0.000 1.274 6 W CB -0.109 29.347 29.460 -0.007 0.000 1.138 6 W HN 0.069 8.087 8.180 -0.172 0.059 0.515 7 K N -1.849 118.673 120.400 0.203 0.000 2.306 7 K HA 0.275 nan 4.320 nan 0.000 0.236 7 K C -0.971 175.661 176.600 0.054 0.000 1.013 7 K CA -1.452 54.902 56.287 0.111 0.000 0.857 7 K CB 1.646 34.205 32.500 0.099 0.000 1.214 7 K HN -0.728 7.641 8.250 0.207 0.006 0.449 8 R N 0.316 120.836 120.500 0.033 0.000 2.538 8 R HA 0.015 nan 4.340 nan 0.000 0.282 8 R C -1.637 174.669 176.300 0.010 0.000 1.009 8 R CA -1.296 54.812 56.100 0.012 0.000 1.063 8 R CB -0.701 29.604 30.300 0.007 0.000 0.945 8 R HN 0.336 8.628 8.270 0.037 0.000 0.414 9 P HA 0.063 nan 4.420 nan 0.000 0.268 9 P C -1.943 175.354 177.300 -0.005 0.000 1.541 9 P CA -0.286 62.812 63.100 -0.003 0.000 1.093 9 P CB -0.109 31.581 31.700 -0.015 0.000 1.551 10 L N 4.400 125.624 121.223 0.001 0.000 2.289 10 L HA 0.705 nan 4.340 nan 0.000 0.285 10 L C -0.020 176.849 176.870 -0.001 0.000 1.049 10 L CA -0.784 54.055 54.840 -0.001 0.000 0.804 10 L CB 0.443 42.503 42.059 0.002 0.000 1.195 10 L HN -0.353 7.881 8.230 0.007 0.000 0.428 11 V N -0.945 118.967 119.914 -0.005 0.000 3.102 11 V HA 0.603 nan 4.120 nan 0.000 0.312 11 V C -1.720 174.373 176.094 -0.001 0.000 1.135 11 V CA -2.727 59.571 62.300 -0.003 0.000 1.022 11 V CB 3.914 35.731 31.823 -0.011 0.000 1.056 11 V HN 0.709 8.895 8.190 -0.006 0.000 0.436 12 T N 2.032 116.588 114.554 0.004 0.000 2.799 12 T HA 0.778 nan 4.350 nan 0.000 0.286 12 T C -0.859 173.846 174.700 0.008 0.000 0.973 12 T CA -1.446 60.657 62.100 0.004 0.000 1.035 12 T CB -0.171 68.700 68.868 0.006 0.000 0.932 12 T HN 0.054 8.298 8.240 0.007 0.000 0.469 13 I N -0.185 120.387 120.570 0.003 0.000 3.023 13 I HA 1.025 nan 4.170 nan 0.000 0.312 13 I C -2.145 173.972 176.117 0.000 0.000 1.056 13 I CA -2.599 58.704 61.300 0.005 0.000 1.033 13 I CB 3.305 41.304 38.000 -0.001 0.000 1.233 13 I HN 0.704 8.799 8.210 -0.001 0.115 0.462 14 K N 1.081 121.482 120.400 0.001 0.000 2.579 14 K HA 0.691 nan 4.320 nan 0.000 0.250 14 K C -1.604 174.988 176.600 -0.013 0.000 0.952 14 K CA -1.079 55.205 56.287 -0.006 0.000 0.857 14 K CB 2.055 34.554 32.500 -0.000 0.000 1.123 14 K HN 0.340 8.593 8.250 0.006 0.000 0.433 15 I N 0.294 120.848 120.570 -0.025 0.000 2.545 15 I HA 0.700 nan 4.170 nan 0.000 0.292 15 I C -0.222 175.865 176.117 -0.049 0.000 1.040 15 I CA -1.969 59.307 61.300 -0.039 0.000 1.068 15 I CB 2.095 40.060 38.000 -0.059 0.000 1.251 15 I HN 0.543 8.736 8.210 -0.027 0.000 0.424 16 G N 7.653 116.422 108.800 -0.052 0.000 2.566 16 G HA2 -0.361 nan 3.960 nan 0.000 0.280 16 G HA3 -0.361 nan 3.960 nan 0.000 0.280 16 G C -0.831 174.050 174.900 -0.032 0.000 1.225 16 G CA 0.904 45.974 45.100 -0.051 0.000 0.966 16 G HN 0.389 8.650 8.290 -0.048 0.000 0.560 17 G N 2.228 111.011 108.800 -0.029 0.000 4.098 17 G HA2 0.156 nan 3.960 nan 0.000 0.300 17 G HA3 0.156 nan 3.960 nan 0.000 0.300 17 G C -1.351 173.537 174.900 -0.020 0.000 1.187 17 G CA -0.460 44.628 45.100 -0.020 0.000 0.964 17 G HN 0.259 8.529 8.290 -0.033 0.000 0.559 18 Q N -0.956 118.829 119.800 -0.024 0.000 2.397 18 Q HA 0.271 nan 4.340 nan 0.000 0.275 18 Q C -1.582 174.407 176.000 -0.019 0.000 1.090 18 Q CA -1.634 54.156 55.803 -0.022 0.000 0.809 18 Q CB 4.017 32.739 28.738 -0.028 0.000 1.362 18 Q HN -0.425 7.649 8.270 -0.029 0.179 0.431 19 L N 1.389 122.604 121.223 -0.014 0.000 2.312 19 L HA 0.416 nan 4.340 nan 0.000 0.281 19 L C -0.362 176.500 176.870 -0.012 0.000 1.070 19 L CA 0.102 54.936 54.840 -0.010 0.000 0.805 19 L CB 0.689 42.744 42.059 -0.006 0.000 1.174 19 L HN 0.283 8.505 8.230 -0.014 0.000 0.434 20 K N 2.495 122.889 120.400 -0.011 0.000 2.430 20 K HA 0.383 nan 4.320 nan 0.000 0.268 20 K C -2.331 174.264 176.600 -0.008 0.000 1.043 20 K CA -1.604 54.676 56.287 -0.012 0.000 0.899 20 K CB 4.575 37.064 32.500 -0.018 0.000 1.472 20 K HN 0.799 9.044 8.250 -0.008 0.000 0.451 21 E N -0.612 119.583 120.200 -0.009 0.000 2.191 21 E HA 0.584 nan 4.350 nan 0.000 0.263 21 E C -2.142 174.452 176.600 -0.009 0.000 0.881 21 E CA -1.483 54.913 56.400 -0.006 0.000 0.757 21 E CB 2.018 31.715 29.700 -0.005 0.000 1.147 21 E HN 0.212 8.565 8.360 -0.011 0.000 0.414 22 A N 4.820 127.635 122.820 -0.008 0.000 2.423 22 A HA 0.797 nan 4.320 nan 0.000 0.304 22 A C -2.687 174.891 177.584 -0.010 0.000 1.104 22 A CA -1.942 50.089 52.037 -0.010 0.000 0.757 22 A CB 3.813 22.807 19.000 -0.010 0.000 1.313 22 A HN 1.023 9.169 8.150 -0.007 0.000 0.423 23 L N 0.033 121.249 121.223 -0.011 0.000 2.289 23 L HA 0.774 nan 4.340 nan 0.000 0.285 23 L C -1.703 175.158 176.870 -0.015 0.000 1.049 23 L CA -1.246 53.587 54.840 -0.013 0.000 0.804 23 L CB 2.541 44.593 42.059 -0.013 0.000 1.195 23 L HN 0.688 8.797 8.230 -0.012 0.114 0.428 24 L N 6.949 128.161 121.223 -0.018 0.000 2.325 24 L HA 0.287 nan 4.340 nan 0.000 0.284 24 L C -0.653 176.204 176.870 -0.021 0.000 1.089 24 L CA -0.381 54.447 54.840 -0.021 0.000 0.836 24 L CB -1.507 40.536 42.059 -0.026 0.000 1.184 24 L HN 0.399 8.619 8.230 -0.017 0.000 0.444 25 D N 7.062 127.450 120.400 -0.019 0.000 2.461 25 D HA 0.203 nan 4.640 nan 0.000 0.240 25 D C 0.116 176.405 176.300 -0.019 0.000 1.094 25 D CA -0.654 53.334 54.000 -0.021 0.000 0.868 25 D CB 1.821 42.609 40.800 -0.021 0.000 1.062 25 D HN 0.372 8.731 8.370 -0.017 0.000 0.530 26 T N 5.578 120.120 114.554 -0.020 0.000 3.007 26 T HA -0.035 nan 4.350 nan 0.000 0.270 26 T C 0.539 175.229 174.700 -0.017 0.000 1.107 26 T CA 2.168 64.258 62.100 -0.016 0.000 1.118 26 T CB -0.003 68.855 68.868 -0.017 0.000 0.889 26 T HN 0.557 8.783 8.240 -0.024 0.000 0.506 27 G N -1.110 107.676 108.800 -0.022 0.000 3.337 27 G HA2 0.216 nan 3.960 nan 0.000 0.246 27 G HA3 0.216 nan 3.960 nan 0.000 0.246 27 G C -1.825 173.060 174.900 -0.024 0.000 1.131 27 G CA -0.526 44.560 45.100 -0.024 0.000 0.773 27 G HN -0.344 8.170 8.290 -0.025 -0.239 0.544 28 A N 0.929 123.737 122.820 -0.020 0.000 2.273 28 A HA 0.363 nan 4.320 nan 0.000 0.315 28 A C -0.824 176.754 177.584 -0.009 0.000 1.256 28 A CA -1.400 50.626 52.037 -0.019 0.000 0.851 28 A CB 1.327 20.316 19.000 -0.018 0.000 1.172 28 A HN -0.567 7.508 8.150 -0.017 0.064 0.508 29 D N 3.726 124.122 120.400 -0.007 0.000 2.183 29 D HA -0.193 nan 4.640 nan 0.000 0.203 29 D C -0.851 175.455 176.300 0.009 0.000 0.969 29 D CA 2.324 56.326 54.000 0.003 0.000 0.842 29 D CB 0.260 41.064 40.800 0.007 0.000 0.957 29 D HN 0.461 8.823 8.370 -0.012 0.000 0.484 30 D N -3.003 117.402 120.400 0.008 0.000 2.384 30 D HA 0.208 nan 4.640 nan 0.000 0.250 30 D C -1.046 175.261 176.300 0.013 0.000 1.029 30 D CA -0.623 53.387 54.000 0.017 0.000 0.990 30 D CB 2.157 42.972 40.800 0.024 0.000 1.175 30 D HN -0.613 7.727 8.370 0.001 0.031 0.532 31 T N 1.186 115.752 114.554 0.020 0.000 2.771 31 T HA 0.245 nan 4.350 nan 0.000 0.281 31 T C -1.653 173.059 174.700 0.020 0.000 0.982 31 T CA -0.085 62.025 62.100 0.016 0.000 0.978 31 T CB 1.007 69.886 68.868 0.018 0.000 0.930 31 T HN 0.346 8.603 8.240 0.029 0.000 0.447 32 V N 8.150 128.070 119.914 0.010 0.000 2.483 32 V HA 0.916 nan 4.120 nan 0.000 0.297 32 V C -2.303 173.790 176.094 -0.002 0.000 1.027 32 V CA -1.917 60.389 62.300 0.011 0.000 0.855 32 V CB 2.619 34.447 31.823 0.009 0.000 0.995 32 V HN 0.243 8.434 8.190 0.002 0.000 0.424 33 I N 9.322 129.887 120.570 -0.007 0.000 2.577 33 I HA 0.559 nan 4.170 nan 0.000 0.305 33 I C -1.189 174.911 176.117 -0.029 0.000 0.986 33 I CA -2.833 58.452 61.300 -0.025 0.000 1.189 33 I CB 3.079 41.053 38.000 -0.043 0.000 1.355 33 I HN 1.143 9.242 8.210 0.000 0.112 0.476 34 E N 4.541 124.721 120.200 -0.033 0.000 2.422 34 E HA -0.229 nan 4.350 nan 0.000 0.260 34 E C -0.534 176.039 176.600 -0.046 0.000 1.108 34 E CA 0.066 56.446 56.400 -0.033 0.000 0.943 34 E CB 0.631 30.313 29.700 -0.031 0.000 0.961 34 E HN -0.388 8.140 8.360 -0.032 -0.186 0.443 35 E N 2.268 122.441 120.200 -0.044 0.000 2.608 35 E HA -0.207 nan 4.350 nan 0.000 0.259 35 E C -1.799 174.762 176.600 -0.065 0.000 0.951 35 E CA 1.465 57.831 56.400 -0.056 0.000 0.945 35 E CB 0.095 29.766 29.700 -0.047 0.000 0.916 35 E HN 0.190 8.528 8.360 -0.036 0.000 0.477 36 M N 0.013 119.562 119.600 -0.086 0.000 2.449 36 M HA 0.123 nan 4.480 nan 0.000 0.291 36 M C -1.393 174.841 176.300 -0.110 0.000 1.148 36 M CA -0.665 54.580 55.300 -0.091 0.000 0.925 36 M CB 2.808 35.350 32.600 -0.097 0.000 1.767 36 M HN -0.558 7.674 8.290 -0.097 0.000 0.503 37 S N 3.348 118.999 115.700 -0.082 0.000 2.498 37 S HA 0.196 nan 4.470 nan 0.000 0.314 37 S C -0.309 174.239 174.600 -0.085 0.000 1.141 37 S CA 0.116 58.277 58.200 -0.065 0.000 1.087 37 S CB -0.927 62.255 63.200 -0.030 0.000 1.178 37 S HN 0.263 8.534 8.310 -0.065 0.000 0.533 38 L N 7.317 128.453 121.223 -0.145 0.000 2.296 38 L HA 0.410 nan 4.340 nan 0.000 0.286 38 L C -1.922 174.943 176.870 -0.008 0.000 1.023 38 L CA -2.849 51.873 54.840 -0.198 0.000 0.812 38 L CB 0.752 42.462 42.059 -0.581 0.000 1.223 38 L HN -0.210 7.931 8.230 -0.149 0.000 0.421 39 P HA 0.045 nan 4.420 nan 0.000 0.272 39 P C -1.104 176.330 177.300 0.223 0.000 1.223 39 P CA 0.154 63.327 63.100 0.121 0.000 0.784 39 P CB 0.544 32.286 31.700 0.070 0.000 0.923 40 G N -0.405 108.555 108.800 0.267 0.000 2.357 40 G HA2 -0.193 nan 3.960 nan 0.000 0.643 40 G HA3 -0.193 nan 3.960 nan 0.000 0.643 40 G C -1.655 173.433 174.900 0.313 0.000 1.358 40 G CA -0.764 44.510 45.100 0.290 0.000 0.986 40 G HN -0.149 8.282 8.290 0.234 0.000 0.620 41 R N -0.401 120.197 120.500 0.163 0.000 2.543 41 R HA 0.365 nan 4.340 nan 0.000 0.268 41 R C -0.819 175.435 176.300 -0.077 0.000 1.067 41 R CA -1.002 55.117 56.100 0.032 0.000 1.142 41 R CB 1.143 31.402 30.300 -0.068 0.000 1.110 41 R HN 0.234 8.584 8.270 0.134 0.000 0.549 42 W N -2.222 118.879 121.300 -0.332 0.000 2.959 42 W HA 0.410 nan 4.660 nan 0.000 0.358 42 W C -2.128 174.244 176.519 -0.245 0.000 1.228 42 W CA -1.149 55.911 57.345 -0.476 0.000 1.183 42 W CB 1.362 30.313 29.460 -0.849 0.000 1.467 42 W HN -0.001 7.769 8.180 -0.684 0.000 0.578 43 E N -1.716 118.455 120.200 -0.048 0.000 2.317 43 E HA 0.522 nan 4.350 nan 0.000 0.270 43 E C -2.259 174.465 176.600 0.206 0.000 0.885 43 E CA -3.401 52.926 56.400 -0.121 0.000 0.760 43 E CB 1.623 31.274 29.700 -0.081 0.000 1.227 43 E HN -0.278 8.146 8.360 0.107 0.000 0.434 44 P HA 0.176 nan 4.420 nan 0.000 0.276 44 P C -1.562 175.827 177.300 0.149 0.000 1.230 44 P CA -0.349 62.919 63.100 0.280 0.000 0.776 44 P CB 0.588 32.415 31.700 0.211 0.000 0.888 45 K N 3.334 123.822 120.400 0.147 0.000 2.508 45 K HA 0.280 nan 4.320 nan 0.000 0.260 45 K C -1.923 174.747 176.600 0.116 0.000 0.949 45 K CA -1.273 55.081 56.287 0.110 0.000 0.834 45 K CB 3.974 36.539 32.500 0.108 0.000 1.365 45 K HN 0.765 9.115 8.250 0.167 0.000 0.437 46 M N 2.160 121.834 119.600 0.124 0.000 2.227 46 M HA 0.644 nan 4.480 nan 0.000 0.335 46 M C -0.678 175.799 176.300 0.294 0.000 1.053 46 M CA -1.392 54.020 55.300 0.187 0.000 0.973 46 M CB 1.006 33.679 32.600 0.121 0.000 1.623 46 M HN 0.162 8.517 8.290 0.108 0.000 0.434 47 I N -1.582 119.159 120.570 0.284 0.000 2.509 47 I HA 0.538 nan 4.170 nan 0.000 0.293 47 I C -2.034 174.012 176.117 -0.118 0.000 1.020 47 I CA -1.676 59.717 61.300 0.155 0.000 1.088 47 I CB 3.260 41.292 38.000 0.053 0.000 1.267 47 I HN 0.902 9.254 8.210 0.237 0.000 0.430 48 G N 2.048 110.482 108.800 -0.610 0.000 2.568 48 G HA2 0.789 nan 3.960 nan 0.000 0.313 48 G HA3 0.789 nan 3.960 nan 0.000 0.313 48 G C -1.493 173.077 174.900 -0.550 0.000 1.227 48 G CA -1.508 42.881 45.100 -1.186 0.000 0.979 48 G HN 0.153 8.221 8.290 -0.370 0.000 0.486 49 G N -1.467 107.070 108.800 -0.439 0.000 2.694 49 G HA2 0.334 nan 3.960 nan 0.000 0.246 49 G HA3 0.334 nan 3.960 nan 0.000 0.246 49 G C -1.052 173.742 174.900 -0.177 0.000 1.205 49 G CA -0.303 44.658 45.100 -0.232 0.000 0.891 49 G HN -0.332 7.653 8.290 -0.508 0.000 0.515 50 I N 1.821 122.326 120.570 -0.108 0.000 2.533 50 I HA -0.188 nan 4.170 nan 0.000 0.284 50 I C 0.506 176.586 176.117 -0.062 0.000 1.109 50 I CA 2.079 63.336 61.300 -0.071 0.000 1.412 50 I CB -0.367 37.603 38.000 -0.050 0.000 1.396 50 I HN 0.320 8.473 8.210 -0.096 0.000 0.543 51 G N 6.662 115.437 108.800 -0.042 0.000 2.213 51 G HA2 -0.249 nan 3.960 nan 0.000 0.236 51 G HA3 -0.249 nan 3.960 nan 0.000 0.236 51 G C -0.818 174.083 174.900 0.001 0.000 0.991 51 G CA -0.669 44.420 45.100 -0.018 0.000 0.629 51 G HN 0.669 8.938 8.290 -0.036 0.000 0.517 52 G N -0.783 108.000 108.800 -0.028 0.000 2.302 52 G HA2 -0.078 nan 3.960 nan 0.000 0.276 52 G HA3 -0.078 nan 3.960 nan 0.000 0.276 52 G C -2.923 171.936 174.900 -0.070 0.000 1.316 52 G CA -0.440 44.694 45.100 0.056 0.000 0.988 52 G HN -0.714 7.466 8.290 -0.095 0.054 0.479 53 F N -0.349 119.606 119.950 0.007 0.000 2.556 53 F HA 0.823 nan 4.527 nan 0.000 0.327 53 F C -0.311 175.495 175.800 0.010 0.000 1.059 53 F CA -1.940 56.065 58.000 0.009 0.000 0.953 53 F CB 3.623 42.630 39.000 0.011 0.000 1.227 53 F HN -0.234 8.281 8.300 0.360 0.000 0.478 54 I N -3.420 117.261 120.570 0.184 0.000 2.828 54 I HA 0.527 nan 4.170 nan 0.000 0.302 54 I C -1.963 174.227 176.117 0.122 0.000 1.101 54 I CA -1.724 59.645 61.300 0.115 0.000 1.031 54 I CB 4.090 42.122 38.000 0.054 0.000 1.231 54 I HN 0.962 9.173 8.210 0.171 0.102 0.427 55 K N 4.524 124.977 120.400 0.089 0.000 2.234 55 K HA 0.499 nan 4.320 nan 0.000 0.282 55 K C -1.477 175.161 176.600 0.063 0.000 1.039 55 K CA -0.083 56.255 56.287 0.084 0.000 0.928 55 K CB 1.006 33.549 32.500 0.071 0.000 1.039 55 K HN -0.085 8.208 8.250 0.072 0.000 0.470 56 V N -0.092 119.868 119.914 0.076 0.000 3.141 56 V HA 0.750 nan 4.120 nan 0.000 0.312 56 V C -1.970 174.169 176.094 0.074 0.000 1.157 56 V CA -3.179 59.155 62.300 0.056 0.000 1.041 56 V CB 4.075 35.938 31.823 0.067 0.000 1.071 56 V HN 1.049 9.189 8.190 0.099 0.109 0.441 57 R N -1.699 118.821 120.500 0.034 0.000 2.514 57 R HA 0.619 nan 4.340 nan 0.000 0.301 57 R C -1.883 174.508 176.300 0.150 0.000 0.962 57 R CA -1.520 54.619 56.100 0.064 0.000 0.882 57 R CB 2.610 32.664 30.300 -0.410 0.000 1.143 57 R HN 0.190 8.470 8.270 0.017 0.000 0.452 58 Q N 3.188 123.087 119.800 0.165 0.000 2.307 58 Q HA 0.531 nan 4.340 nan 0.000 0.262 58 Q C -1.342 174.663 176.000 0.010 0.000 0.961 58 Q CA -1.198 54.684 55.803 0.131 0.000 0.882 58 Q CB 2.865 31.669 28.738 0.109 0.000 1.264 58 Q HN 0.678 8.993 8.270 0.260 0.111 0.446 59 Y N 7.335 127.709 120.300 0.124 0.000 2.377 59 Y HA 0.212 nan 4.550 nan 0.000 0.339 59 Y C -1.503 174.442 175.900 0.074 0.000 1.011 59 Y CA -0.873 57.294 58.100 0.111 0.000 1.093 59 Y CB 2.467 40.977 38.460 0.082 0.000 1.201 59 Y HN 0.700 9.227 8.280 0.411 0.000 0.455 60 D N 1.203 121.719 120.400 0.193 0.000 2.272 60 D HA 0.196 nan 4.640 nan 0.000 0.247 60 D C -0.685 175.685 176.300 0.117 0.000 0.990 60 D CA -0.881 53.194 54.000 0.124 0.000 0.931 60 D CB 1.499 42.345 40.800 0.076 0.000 1.195 60 D HN 0.034 8.512 8.370 0.179 0.000 0.477 61 Q N -3.502 116.347 119.800 0.082 0.000 2.480 61 Q HA -0.390 nan 4.340 nan 0.000 0.265 61 Q C -0.287 175.752 176.000 0.064 0.000 1.072 61 Q CA 1.097 56.939 55.803 0.065 0.000 1.018 61 Q CB -1.075 27.698 28.738 0.057 0.000 1.433 61 Q HN 0.431 8.745 8.270 0.074 0.000 0.513 62 I N -0.979 119.633 120.570 0.070 0.000 2.638 62 I HA -0.096 nan 4.170 nan 0.000 0.286 62 I C -0.688 175.445 176.117 0.027 0.000 1.088 62 I CA -1.079 60.248 61.300 0.044 0.000 1.397 62 I CB 0.528 38.545 38.000 0.029 0.000 1.414 62 I HN -0.237 7.993 8.210 0.083 0.030 0.566 63 I N 4.177 124.756 120.570 0.014 0.000 2.336 63 I HA 0.472 nan 4.170 nan 0.000 0.292 63 I C -1.291 174.829 176.117 0.005 0.000 0.991 63 I CA -2.266 59.041 61.300 0.012 0.000 1.227 63 I CB -0.349 37.658 38.000 0.010 0.000 1.366 63 I HN 0.110 8.326 8.210 0.010 0.000 0.466 64 I N 5.673 126.249 120.570 0.010 0.000 2.545 64 I HA 0.395 nan 4.170 nan 0.000 0.292 64 I C -2.019 174.109 176.117 0.019 0.000 1.040 64 I CA -1.395 59.910 61.300 0.008 0.000 1.068 64 I CB 3.570 41.574 38.000 0.007 0.000 1.251 64 I HN 0.278 8.498 8.210 0.017 0.000 0.424 65 E N 6.262 126.473 120.200 0.019 0.000 2.113 65 E HA 0.585 nan 4.350 nan 0.000 0.273 65 E C -1.835 174.791 176.600 0.044 0.000 0.924 65 E CA -1.837 54.584 56.400 0.035 0.000 0.764 65 E CB 2.526 32.241 29.700 0.024 0.000 1.104 65 E HN 0.106 8.473 8.360 0.011 0.000 0.406 66 I N 5.137 125.749 120.570 0.069 0.000 2.355 66 I HA 0.404 nan 4.170 nan 0.000 0.288 66 I C -0.936 175.229 176.117 0.078 0.000 0.999 66 I CA -1.733 59.599 61.300 0.052 0.000 1.163 66 I CB 1.272 39.287 38.000 0.024 0.000 1.316 66 I HN 0.845 9.017 8.210 0.093 0.093 0.454 67 A N 9.547 132.400 122.820 0.055 0.000 2.783 67 A HA -0.356 nan 4.320 nan 0.000 0.292 67 A C -0.538 177.163 177.584 0.196 0.000 1.495 67 A CA 1.180 53.259 52.037 0.070 0.000 0.787 67 A CB -2.409 16.585 19.000 -0.010 0.000 1.017 67 A HN 1.000 9.172 8.150 0.036 0.000 0.516 68 G N -5.728 103.161 108.800 0.148 0.000 2.159 68 G HA2 -0.418 nan 3.960 nan 0.000 0.256 68 G HA3 -0.418 nan 3.960 nan 0.000 0.256 68 G C -0.520 174.425 174.900 0.075 0.000 0.977 68 G CA -0.131 45.036 45.100 0.113 0.000 0.652 68 G HN 0.309 8.648 8.290 0.097 0.009 0.531 69 H N 2.086 121.157 119.070 0.001 0.000 2.595 69 H HA 0.172 nan 4.556 nan 0.000 0.313 69 H C -1.085 174.244 175.328 0.002 0.000 1.023 69 H CA -1.387 54.662 56.048 0.002 0.000 1.218 69 H CB 1.044 30.807 29.762 0.003 0.000 1.403 69 H HN 0.016 8.258 8.280 0.286 0.210 0.477 70 K N 3.880 124.301 120.400 0.036 0.000 2.270 70 K HA 0.447 nan 4.320 nan 0.000 0.276 70 K C -1.383 175.242 176.600 0.042 0.000 1.023 70 K CA -0.385 55.920 56.287 0.031 0.000 0.955 70 K CB 0.431 32.933 32.500 0.004 0.000 0.975 70 K HN 0.485 8.717 8.250 -0.031 0.000 0.471 71 A N 3.270 126.114 122.820 0.039 0.000 2.564 71 A HA 0.765 nan 4.320 nan 0.000 0.288 71 A C -2.597 175.004 177.584 0.028 0.000 1.164 71 A CA -1.276 50.784 52.037 0.037 0.000 0.712 71 A CB 3.825 22.851 19.000 0.043 0.000 1.303 71 A HN 0.936 9.107 8.150 0.034 0.000 0.418 72 I N -2.299 118.288 120.570 0.028 0.000 2.680 72 I HA 0.585 nan 4.170 nan 0.000 0.291 72 I C -1.888 174.248 176.117 0.033 0.000 1.244 72 I CA -1.166 60.152 61.300 0.029 0.000 1.042 72 I CB 2.692 40.708 38.000 0.027 0.000 1.277 72 I HN 0.229 8.832 8.210 0.029 -0.376 0.423 73 G N 5.410 114.234 108.800 0.039 0.000 2.348 73 G HA2 -0.005 nan 3.960 nan 0.000 0.296 73 G HA3 -0.005 nan 3.960 nan 0.000 0.296 73 G C -3.154 171.782 174.900 0.060 0.000 1.258 73 G CA 0.661 45.787 45.100 0.045 0.000 0.868 73 G HN 0.147 8.462 8.290 0.041 0.000 0.488 74 T N 1.567 116.159 114.554 0.064 0.000 2.889 74 T HA 0.414 nan 4.350 nan 0.000 0.291 74 T C -0.964 173.788 174.700 0.086 0.000 0.995 74 T CA 0.773 62.925 62.100 0.088 0.000 1.092 74 T CB 0.455 69.371 68.868 0.080 0.000 0.954 74 T HN -0.177 8.095 8.240 0.054 0.000 0.506 75 V N 4.795 124.781 119.914 0.120 0.000 2.735 75 V HA 0.676 nan 4.120 nan 0.000 0.310 75 V C -1.694 174.492 176.094 0.152 0.000 1.061 75 V CA -1.056 61.301 62.300 0.095 0.000 0.913 75 V CB 3.714 35.563 31.823 0.043 0.000 1.005 75 V HN 0.504 8.798 8.190 0.174 0.000 0.428 76 L N 4.460 125.746 121.223 0.107 0.000 2.313 76 L HA 0.748 nan 4.340 nan 0.000 0.283 76 L C -1.466 175.453 176.870 0.081 0.000 1.013 76 L CA -1.011 53.901 54.840 0.120 0.000 0.816 76 L CB 2.066 44.175 42.059 0.083 0.000 1.236 76 L HN 0.244 8.515 8.230 0.068 0.000 0.419 77 V N 2.596 122.568 119.914 0.098 0.000 2.417 77 V HA 0.776 nan 4.120 nan 0.000 0.291 77 V C -0.964 175.131 176.094 0.002 0.000 1.024 77 V CA -1.743 60.573 62.300 0.026 0.000 0.861 77 V CB 0.985 32.812 31.823 0.007 0.000 0.985 77 V HN 0.348 8.636 8.190 0.163 0.000 0.436 78 G N 3.695 112.486 108.800 -0.014 0.000 2.488 78 G HA2 0.484 nan 3.960 nan 0.000 0.301 78 G HA3 0.484 nan 3.960 nan 0.000 0.301 78 G C -3.376 171.513 174.900 -0.018 0.000 1.339 78 G CA 0.420 45.510 45.100 -0.017 0.000 0.803 78 G HN 0.605 8.884 8.290 -0.018 0.000 0.482 79 P HA 0.097 nan 4.420 nan 0.000 0.225 79 P C -1.382 175.913 177.300 -0.008 0.000 1.768 79 P CA -0.887 62.206 63.100 -0.012 0.000 0.943 79 P CB -1.709 29.987 31.700 -0.008 0.000 1.936 80 T N 2.939 117.487 114.554 -0.011 0.000 2.907 80 T HA 0.218 nan 4.350 nan 0.000 0.298 80 T C 0.055 174.748 174.700 -0.013 0.000 1.017 80 T CA -2.826 59.267 62.100 -0.011 0.000 1.118 80 T CB 0.632 69.493 68.868 -0.012 0.000 0.948 80 T HN -0.180 7.969 8.240 -0.013 0.084 0.531 81 P HA 0.024 nan 4.420 nan 0.000 0.221 81 P C -1.488 175.804 177.300 -0.013 0.000 1.150 81 P CA 1.162 64.255 63.100 -0.012 0.000 0.800 81 P CB 0.199 31.892 31.700 -0.013 0.000 0.787 82 V N -4.772 115.133 119.914 -0.014 0.000 3.087 82 V HA 0.157 nan 4.120 nan 0.000 0.306 82 V C -1.750 174.335 176.094 -0.015 0.000 1.187 82 V CA -2.279 60.013 62.300 -0.014 0.000 0.999 82 V CB 2.857 34.672 31.823 -0.013 0.000 1.049 82 V HN -0.760 7.388 8.190 -0.015 0.033 0.431 83 N N 0.684 119.375 118.700 -0.015 0.000 2.470 83 N HA 0.186 nan 4.740 nan 0.000 0.268 83 N C -0.959 174.543 175.510 -0.014 0.000 1.136 83 N CA 0.593 53.634 53.050 -0.015 0.000 0.961 83 N CB 0.542 39.019 38.487 -0.016 0.000 1.067 83 N HN 0.344 8.716 8.380 -0.014 0.000 0.468 84 I N 5.130 125.693 120.570 -0.012 0.000 2.410 84 I HA 0.397 nan 4.170 nan 0.000 0.286 84 I C -1.310 174.802 176.117 -0.009 0.000 1.009 84 I CA -0.850 60.443 61.300 -0.012 0.000 1.111 84 I CB 2.170 40.162 38.000 -0.014 0.000 1.262 84 I HN 0.577 8.780 8.210 -0.012 0.000 0.443 85 I N 8.197 128.761 120.570 -0.009 0.000 2.312 85 I HA 0.347 nan 4.170 nan 0.000 0.291 85 I C -0.426 175.687 176.117 -0.007 0.000 1.031 85 I CA -2.899 58.397 61.300 -0.006 0.000 1.293 85 I CB -1.605 36.389 38.000 -0.009 0.000 1.403 85 I HN 0.770 8.973 8.210 -0.012 0.000 0.484 86 G N 5.385 114.184 108.800 -0.002 0.000 2.568 86 G HA2 0.532 nan 3.960 nan 0.000 0.293 86 G HA3 0.532 nan 3.960 nan 0.000 0.293 86 G C 0.352 175.252 174.900 0.001 0.000 1.347 86 G CA -1.495 43.604 45.100 -0.002 0.000 1.039 86 G HN 0.287 8.578 8.290 0.003 0.000 0.523 87 R N -0.302 120.199 120.500 0.002 0.000 2.189 87 R HA -0.390 nan 4.340 nan 0.000 0.223 87 R C 2.366 178.672 176.300 0.009 0.000 1.092 87 R CA 3.805 59.907 56.100 0.004 0.000 0.989 87 R CB -0.122 30.181 30.300 0.004 0.000 0.876 87 R HN 0.334 8.605 8.270 0.000 0.000 0.457 88 N N -0.538 118.170 118.700 0.013 0.000 2.244 88 N HA -0.237 nan 4.740 nan 0.000 0.183 88 N C 0.900 176.421 175.510 0.019 0.000 1.016 88 N CA 2.903 55.964 53.050 0.018 0.000 0.866 88 N CB -0.622 37.879 38.487 0.023 0.000 0.980 88 N HN -0.474 7.881 8.380 0.012 0.032 0.430 89 L N -1.820 119.413 121.223 0.016 0.000 2.298 89 L HA 0.108 nan 4.340 nan 0.000 0.209 89 L C 1.467 178.345 176.870 0.014 0.000 1.084 89 L CA 0.637 55.487 54.840 0.018 0.000 0.816 89 L CB -0.129 41.940 42.059 0.017 0.000 0.967 89 L HN -0.786 7.441 8.230 0.014 0.011 0.460 90 L N -1.406 119.820 121.223 0.005 0.000 2.083 90 L HA -0.451 nan 4.340 nan 0.000 0.209 90 L C 1.834 178.705 176.870 0.002 0.000 1.083 90 L CA 3.752 58.590 54.840 -0.004 0.000 0.752 90 L CB -0.644 41.410 42.059 -0.009 0.000 0.899 90 L HN 0.227 8.390 8.230 0.005 0.070 0.433 91 T N -4.752 109.807 114.554 0.009 0.000 2.915 91 T HA -0.282 nan 4.350 nan 0.000 0.269 91 T C 2.737 177.449 174.700 0.020 0.000 1.071 91 T CA 3.074 65.181 62.100 0.012 0.000 1.132 91 T CB -0.661 68.215 68.868 0.013 0.000 0.878 91 T HN -0.280 7.966 8.240 0.009 0.000 0.479 92 Q N 1.070 120.885 119.800 0.025 0.000 2.230 92 Q HA -0.123 nan 4.340 nan 0.000 0.202 92 Q C 1.131 177.165 176.000 0.057 0.000 0.963 92 Q CA 2.254 58.079 55.803 0.036 0.000 0.866 92 Q CB 0.209 28.968 28.738 0.035 0.000 0.931 92 Q HN -0.350 7.800 8.270 0.022 0.133 0.452 93 I N -8.727 111.877 120.570 0.057 0.000 3.793 93 I HA 0.184 nan 4.170 nan 0.000 0.315 93 I C 0.072 176.226 176.117 0.061 0.000 1.275 93 I CA -0.475 60.886 61.300 0.101 0.000 1.214 93 I CB -0.122 37.897 38.000 0.032 0.000 1.018 93 I HN -0.901 7.233 8.210 0.034 0.095 0.439 94 G N 0.036 108.857 108.800 0.034 0.000 2.176 94 G HA2 -0.408 nan 3.960 nan 0.000 0.252 94 G HA3 -0.408 nan 3.960 nan 0.000 0.252 94 G C -0.455 174.445 174.900 -0.000 0.000 1.024 94 G CA 0.037 45.151 45.100 0.022 0.000 0.755 94 G HN -0.605 7.512 8.290 0.030 0.192 0.507 95 A N -0.996 121.814 122.820 -0.017 0.000 2.401 95 A HA 0.121 nan 4.320 nan 0.000 0.259 95 A C -0.248 177.329 177.584 -0.012 0.000 1.103 95 A CA 0.681 52.701 52.037 -0.028 0.000 0.789 95 A CB 0.853 19.828 19.000 -0.042 0.000 1.035 95 A HN -0.494 7.647 8.150 -0.014 0.000 0.491 96 T N 0.253 114.800 114.554 -0.010 0.000 2.926 96 T HA 0.179 nan 4.350 nan 0.000 0.289 96 T C -0.902 173.803 174.700 0.008 0.000 1.054 96 T CA -1.082 61.018 62.100 -0.001 0.000 1.015 96 T CB 1.457 70.321 68.868 -0.005 0.000 1.167 96 T HN 0.028 8.259 8.240 -0.015 0.000 0.526 97 L N 1.684 122.924 121.223 0.028 0.000 2.319 97 L HA 0.385 nan 4.340 nan 0.000 0.281 97 L C -0.956 175.970 176.870 0.092 0.000 1.005 97 L CA -0.372 54.507 54.840 0.065 0.000 0.828 97 L CB 1.585 43.696 42.059 0.087 0.000 1.227 97 L HN 0.186 8.433 8.230 0.027 0.000 0.415 98 N N 5.442 124.197 118.700 0.093 0.000 2.346 98 N HA 0.355 nan 4.740 nan 0.000 0.289 98 N C -1.477 174.123 175.510 0.150 0.000 1.027 98 N CA -0.272 52.803 53.050 0.042 0.000 0.864 98 N CB 1.758 40.236 38.487 -0.015 0.000 1.370 98 N HN 0.284 8.712 8.380 0.080 0.000 0.481 99 F N 0.000 119.928 119.950 -0.037 0.000 2.286 99 F HA 0.000 nan 4.527 nan 0.000 0.279 99 F CA 0.000 57.975 58.000 -0.042 0.000 1.383 99 F CB 0.000 38.970 39.000 -0.050 0.000 1.145 99 F HN 0.000 8.024 8.300 -0.460 0.000 0.574