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 1hvr_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQVTLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEIXGHK 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 0.000 177.320 177.300 0.034 0.000 1.155 1 P CA 0.000 63.126 63.100 0.044 0.000 0.800 1 P CB 0.000 31.722 31.700 0.037 0.000 0.726 2 Q N 1.419 121.240 119.800 0.036 0.000 2.290 2 Q HA 0.321 nan 4.340 nan 0.000 0.259 2 Q C -0.913 175.112 176.000 0.041 0.000 0.941 2 Q CA -0.279 55.546 55.803 0.038 0.000 0.912 2 Q CB 1.037 29.801 28.738 0.043 0.000 1.244 2 Q HN 0.073 8.366 8.270 0.038 0.000 0.441 3 V N 5.937 125.872 119.914 0.036 0.000 2.357 3 V HA 0.217 nan 4.120 nan 0.000 0.284 3 V C -0.009 176.113 176.094 0.047 0.000 1.018 3 V CA -0.665 61.658 62.300 0.039 0.000 0.841 3 V CB 0.362 32.195 31.823 0.017 0.000 0.991 3 V HN 0.240 8.447 8.190 0.030 0.000 0.437 4 T N 2.793 117.399 114.554 0.088 0.000 2.824 4 T HA 0.304 nan 4.350 nan 0.000 0.277 4 T C 0.211 174.941 174.700 0.049 0.000 0.975 4 T CA -1.422 60.742 62.100 0.107 0.000 0.966 4 T CB 1.205 70.245 68.868 0.287 0.000 1.054 4 T HN 0.097 8.400 8.240 0.106 0.000 0.533 5 L N -1.226 119.921 121.223 -0.126 0.000 3.168 5 L HA 0.372 nan 4.340 nan 0.000 0.277 5 L C 0.194 176.913 176.870 -0.252 0.000 1.245 5 L CA 0.138 54.867 54.840 -0.184 0.000 1.035 5 L CB -0.248 41.666 42.059 -0.243 0.000 1.399 5 L HN 0.462 8.525 8.230 -0.278 0.000 0.580 6 W N -0.605 120.689 121.300 -0.009 0.000 2.595 6 W HA -0.166 nan 4.660 nan 0.000 0.257 6 W C 0.482 176.996 176.519 -0.010 0.000 1.267 6 W CA 0.755 58.094 57.345 -0.009 0.000 1.300 6 W CB 0.089 29.546 29.460 -0.006 0.000 1.120 6 W HN 0.049 8.281 8.180 0.198 0.068 0.618 7 Q N -1.140 118.770 119.800 0.183 0.000 2.496 7 Q HA 0.233 nan 4.340 nan 0.000 0.286 7 Q C -1.091 174.933 176.000 0.040 0.000 1.103 7 Q CA -1.614 54.248 55.803 0.098 0.000 0.813 7 Q CB 2.045 30.840 28.738 0.094 0.000 1.444 7 Q HN -0.742 7.605 8.270 0.174 0.028 0.443 8 R N 1.801 122.314 120.500 0.021 0.000 2.538 8 R HA 0.031 nan 4.340 nan 0.000 0.282 8 R C -1.276 175.026 176.300 0.003 0.000 1.009 8 R CA -0.948 55.153 56.100 0.001 0.000 1.063 8 R CB -0.440 29.860 30.300 -0.001 0.000 0.945 8 R HN 0.216 8.502 8.270 0.026 0.000 0.414 9 P HA 0.112 nan 4.420 nan 0.000 0.256 9 P C -2.221 175.073 177.300 -0.011 0.000 1.689 9 P CA -0.526 62.570 63.100 -0.007 0.000 1.124 9 P CB -0.226 31.464 31.700 -0.016 0.000 1.766 10 L N 5.076 126.296 121.223 -0.006 0.000 2.317 10 L HA 0.608 nan 4.340 nan 0.000 0.281 10 L C -0.902 175.962 176.870 -0.010 0.000 1.024 10 L CA -0.611 54.223 54.840 -0.009 0.000 0.810 10 L CB 2.081 44.138 42.059 -0.004 0.000 1.240 10 L HN -0.520 7.711 8.230 0.002 0.000 0.427 11 V N 0.416 120.320 119.914 -0.016 0.000 3.102 11 V HA 0.596 nan 4.120 nan 0.000 0.312 11 V C -1.560 174.525 176.094 -0.014 0.000 1.135 11 V CA -2.540 59.750 62.300 -0.017 0.000 1.022 11 V CB 4.130 35.934 31.823 -0.032 0.000 1.056 11 V HN 0.561 8.740 8.190 -0.019 0.000 0.436 12 T N 4.040 118.588 114.554 -0.009 0.000 2.780 12 T HA 0.659 nan 4.350 nan 0.000 0.294 12 T C -0.829 173.867 174.700 -0.007 0.000 0.949 12 T CA 0.552 62.648 62.100 -0.006 0.000 1.074 12 T CB -0.648 68.220 68.868 0.001 0.000 0.910 12 T HN 0.027 8.264 8.240 -0.006 0.000 0.501 13 I N 0.004 120.567 120.570 -0.010 0.000 2.740 13 I HA 0.943 nan 4.170 nan 0.000 0.303 13 I C -2.468 173.644 176.117 -0.009 0.000 1.044 13 I CA -2.389 58.905 61.300 -0.010 0.000 1.064 13 I CB 3.164 41.153 38.000 -0.018 0.000 1.249 13 I HN 0.935 9.018 8.210 -0.012 0.120 0.433 14 K N 3.109 123.506 120.400 -0.005 0.000 2.376 14 K HA 0.777 nan 4.320 nan 0.000 0.257 14 K C -2.398 174.194 176.600 -0.013 0.000 0.939 14 K CA -1.263 55.020 56.287 -0.007 0.000 0.809 14 K CB 3.399 35.899 32.500 0.000 0.000 1.121 14 K HN 0.637 8.778 8.250 -0.000 0.109 0.425 15 I N 5.532 126.088 120.570 -0.023 0.000 2.607 15 I HA 0.361 nan 4.170 nan 0.000 0.290 15 I C -1.046 175.047 176.117 -0.040 0.000 1.129 15 I CA -1.078 60.202 61.300 -0.034 0.000 1.042 15 I CB 3.062 41.033 38.000 -0.048 0.000 1.242 15 I HN 0.635 8.831 8.210 -0.024 0.000 0.421 16 G N 8.776 117.554 108.800 -0.038 0.000 2.323 16 G HA2 -0.426 nan 3.960 nan 0.000 0.292 16 G HA3 -0.426 nan 3.960 nan 0.000 0.292 16 G C 0.209 175.095 174.900 -0.024 0.000 1.040 16 G CA 0.928 46.007 45.100 -0.036 0.000 0.942 16 G HN 0.985 9.256 8.290 -0.032 0.000 0.506 17 G N -2.738 106.052 108.800 -0.015 0.000 2.196 17 G HA2 -0.533 nan 3.960 nan 0.000 0.268 17 G HA3 -0.533 nan 3.960 nan 0.000 0.268 17 G C -0.149 174.744 174.900 -0.012 0.000 0.975 17 G CA 0.360 45.454 45.100 -0.010 0.000 0.648 17 G HN 0.261 8.543 8.290 -0.013 0.000 0.538 18 Q N -0.684 119.105 119.800 -0.019 0.000 2.248 18 Q HA 0.231 nan 4.340 nan 0.000 0.263 18 Q C -1.109 174.881 176.000 -0.017 0.000 1.007 18 Q CA -1.430 54.362 55.803 -0.019 0.000 0.877 18 Q CB 2.396 31.119 28.738 -0.026 0.000 1.315 18 Q HN -0.080 7.989 8.270 -0.024 0.186 0.454 19 L N 0.565 121.780 121.223 -0.014 0.000 2.317 19 L HA 0.654 nan 4.340 nan 0.000 0.281 19 L C -0.238 176.623 176.870 -0.015 0.000 1.024 19 L CA -0.588 54.245 54.840 -0.012 0.000 0.810 19 L CB 1.367 43.422 42.059 -0.008 0.000 1.240 19 L HN 0.199 8.421 8.230 -0.013 0.000 0.427 20 K N 2.460 122.850 120.400 -0.016 0.000 2.536 20 K HA 0.346 nan 4.320 nan 0.000 0.269 20 K C -2.177 174.413 176.600 -0.016 0.000 0.965 20 K CA -1.143 55.133 56.287 -0.019 0.000 0.860 20 K CB 4.993 37.477 32.500 -0.026 0.000 1.423 20 K HN 0.604 8.845 8.250 -0.015 0.000 0.438 21 E N 0.148 120.339 120.200 -0.016 0.000 2.207 21 E HA 0.784 nan 4.350 nan 0.000 0.270 21 E C -1.786 174.803 176.600 -0.018 0.000 0.927 21 E CA -1.258 55.133 56.400 -0.015 0.000 0.799 21 E CB 2.564 32.257 29.700 -0.011 0.000 1.172 21 E HN 0.186 8.535 8.360 -0.017 0.000 0.404 22 A N 0.861 123.670 122.820 -0.019 0.000 2.539 22 A HA 0.683 nan 4.320 nan 0.000 0.296 22 A C -2.561 175.010 177.584 -0.021 0.000 1.073 22 A CA -1.280 50.744 52.037 -0.022 0.000 0.700 22 A CB 3.707 22.692 19.000 -0.025 0.000 1.296 22 A HN 0.848 8.987 8.150 -0.019 0.000 0.405 23 L N 0.856 122.066 121.223 -0.021 0.000 2.319 23 L HA 0.574 nan 4.340 nan 0.000 0.280 23 L C -1.399 175.457 176.870 -0.023 0.000 1.099 23 L CA -1.109 53.719 54.840 -0.021 0.000 0.828 23 L CB 1.754 43.801 42.059 -0.020 0.000 1.150 23 L HN 0.884 8.986 8.230 -0.021 0.116 0.442 24 L N 7.326 128.534 121.223 -0.025 0.000 2.369 24 L HA 0.120 nan 4.340 nan 0.000 0.279 24 L C -0.831 176.024 176.870 -0.025 0.000 1.108 24 L CA 0.430 55.254 54.840 -0.027 0.000 0.852 24 L CB -0.486 41.554 42.059 -0.031 0.000 1.169 24 L HN 0.811 9.027 8.230 -0.024 0.000 0.452 25 D N 5.062 125.449 120.400 -0.022 0.000 2.454 25 D HA 0.286 nan 4.640 nan 0.000 0.247 25 D C 0.614 176.904 176.300 -0.016 0.000 1.129 25 D CA -1.006 52.981 54.000 -0.020 0.000 0.877 25 D CB 2.083 42.872 40.800 -0.018 0.000 1.082 25 D HN 0.457 8.814 8.370 -0.021 0.000 0.537 26 T N 0.977 115.521 114.554 -0.017 0.000 3.072 26 T HA 0.008 nan 4.350 nan 0.000 0.266 26 T C 0.881 175.576 174.700 -0.009 0.000 1.127 26 T CA 1.527 63.621 62.100 -0.010 0.000 1.107 26 T CB -0.371 68.492 68.868 -0.009 0.000 0.910 26 T HN 0.505 8.732 8.240 -0.022 0.000 0.513 27 G N 1.120 109.912 108.800 -0.014 0.000 2.623 27 G HA2 -0.058 nan 3.960 nan 0.000 0.214 27 G HA3 -0.058 nan 3.960 nan 0.000 0.214 27 G C -1.292 173.604 174.900 -0.006 0.000 1.138 27 G CA -0.072 45.021 45.100 -0.011 0.000 0.794 27 G HN -0.434 7.982 8.290 -0.018 -0.136 0.535 28 A N 0.215 123.032 122.820 -0.005 0.000 2.276 28 A HA 0.298 nan 4.320 nan 0.000 0.316 28 A C -0.636 176.950 177.584 0.002 0.000 1.229 28 A CA -1.220 50.816 52.037 -0.001 0.000 0.851 28 A CB 1.309 20.307 19.000 -0.004 0.000 1.165 28 A HN -0.665 7.425 8.150 -0.007 0.056 0.513 29 D N 3.508 123.911 120.400 0.006 0.000 2.224 29 D HA -0.185 nan 4.640 nan 0.000 0.205 29 D C -0.092 176.214 176.300 0.010 0.000 0.965 29 D CA 2.243 56.248 54.000 0.008 0.000 0.852 29 D CB 0.322 41.128 40.800 0.010 0.000 0.947 29 D HN 0.597 8.971 8.370 0.007 0.000 0.494 30 D N -4.841 115.565 120.400 0.010 0.000 2.614 30 D HA 0.179 nan 4.640 nan 0.000 0.264 30 D C -1.127 175.178 176.300 0.008 0.000 1.092 30 D CA -1.042 52.966 54.000 0.013 0.000 1.071 30 D CB 3.386 44.199 40.800 0.020 0.000 1.443 30 D HN -0.481 7.873 8.370 0.009 0.022 0.528 31 T N 1.972 116.532 114.554 0.010 0.000 2.799 31 T HA 0.204 nan 4.350 nan 0.000 0.286 31 T C -0.923 173.777 174.700 0.001 0.000 0.973 31 T CA 0.228 62.329 62.100 0.001 0.000 1.035 31 T CB 1.116 69.984 68.868 0.000 0.000 0.932 31 T HN 0.169 8.419 8.240 0.016 0.000 0.469 32 V N 6.812 126.721 119.914 -0.008 0.000 2.443 32 V HA 0.742 nan 4.120 nan 0.000 0.293 32 V C -1.473 174.605 176.094 -0.026 0.000 1.021 32 V CA -0.999 61.293 62.300 -0.012 0.000 0.848 32 V CB 1.075 32.891 31.823 -0.011 0.000 0.998 32 V HN 0.248 8.432 8.190 -0.011 0.000 0.424 33 L N 6.106 127.306 121.223 -0.039 0.000 2.344 33 L HA 0.806 nan 4.340 nan 0.000 0.272 33 L C -0.196 176.642 176.870 -0.053 0.000 1.035 33 L CA -2.197 52.613 54.840 -0.050 0.000 0.807 33 L CB 1.388 43.405 42.059 -0.070 0.000 1.237 33 L HN 0.959 9.057 8.230 -0.039 0.108 0.442 34 E N 1.674 121.844 120.200 -0.050 0.000 2.422 34 E HA -0.224 nan 4.350 nan 0.000 0.260 34 E C -0.413 176.150 176.600 -0.061 0.000 1.108 34 E CA -0.365 56.005 56.400 -0.050 0.000 0.943 34 E CB 0.702 30.377 29.700 -0.042 0.000 0.961 34 E HN 0.325 9.090 8.360 -0.046 -0.432 0.443 35 E N 2.253 122.418 120.200 -0.060 0.000 2.694 35 E HA -0.224 nan 4.350 nan 0.000 0.250 35 E C -1.708 174.857 176.600 -0.060 0.000 0.963 35 E CA 1.523 57.884 56.400 -0.064 0.000 0.949 35 E CB 0.041 29.708 29.700 -0.055 0.000 0.911 35 E HN 0.164 8.492 8.360 -0.053 0.000 0.500 36 M N 2.291 121.847 119.600 -0.075 0.000 2.603 36 M HA 0.136 nan 4.480 nan 0.000 0.275 36 M C -2.010 174.240 176.300 -0.084 0.000 1.226 36 M CA -0.675 54.581 55.300 -0.074 0.000 0.870 36 M CB 3.428 35.974 32.600 -0.090 0.000 1.716 36 M HN -0.137 8.099 8.290 -0.090 0.000 0.482 37 S N 3.163 118.826 115.700 -0.062 0.000 2.449 37 S HA 0.318 nan 4.470 nan 0.000 0.310 37 S C -1.628 172.935 174.600 -0.061 0.000 1.096 37 S CA -0.153 58.023 58.200 -0.039 0.000 1.095 37 S CB 0.440 63.641 63.200 0.001 0.000 1.007 37 S HN 0.327 8.607 8.310 -0.050 0.000 0.474 38 L N 5.453 126.626 121.223 -0.082 0.000 2.493 38 L HA 0.414 nan 4.340 nan 0.000 0.265 38 L C -2.698 174.158 176.870 -0.024 0.000 0.954 38 L CA -2.835 51.906 54.840 -0.165 0.000 0.844 38 L CB 3.163 44.941 42.059 -0.468 0.000 1.302 38 L HN -0.037 8.176 8.230 -0.029 0.000 0.405 39 P HA 0.349 nan 4.420 nan 0.000 0.285 39 P C -0.578 176.877 177.300 0.257 0.000 1.259 39 P CA -0.418 62.764 63.100 0.137 0.000 0.794 39 P CB 0.566 32.312 31.700 0.077 0.000 0.940 40 G N 2.684 111.668 108.800 0.306 0.000 2.247 40 G HA2 -0.125 nan 3.960 nan 0.000 0.229 40 G HA3 -0.125 nan 3.960 nan 0.000 0.229 40 G C -1.726 173.298 174.900 0.206 0.000 1.345 40 G CA -0.456 44.800 45.100 0.260 0.000 1.100 40 G HN 0.057 8.509 8.290 0.269 0.000 0.473 41 R N 0.659 121.215 120.500 0.094 0.000 2.803 41 R HA 0.456 nan 4.340 nan 0.000 0.276 41 R C -1.722 174.465 176.300 -0.189 0.000 0.978 41 R CA -1.289 54.730 56.100 -0.137 0.000 0.939 41 R CB 2.250 32.476 30.300 -0.125 0.000 1.179 41 R HN 0.080 8.436 8.270 0.144 0.000 0.472 42 W N -1.961 119.132 121.300 -0.345 0.000 3.005 42 W HA 0.391 nan 4.660 nan 0.000 0.343 42 W C -1.955 174.410 176.519 -0.256 0.000 1.243 42 W CA -0.896 56.158 57.345 -0.484 0.000 1.186 42 W CB 1.754 30.593 29.460 -1.036 0.000 1.453 42 W HN -0.115 7.583 8.180 -0.803 0.000 0.575 43 K N -0.878 119.699 120.400 0.295 0.000 2.267 43 K HA 0.606 nan 4.320 nan 0.000 0.246 43 K C -2.246 174.619 176.600 0.441 0.000 0.954 43 K CA -3.209 53.236 56.287 0.263 0.000 0.824 43 K CB 1.718 34.278 32.500 0.100 0.000 1.167 43 K HN -0.049 8.344 8.250 0.238 0.000 0.431 44 P HA 0.658 nan 4.420 nan 0.000 0.284 44 P C -1.582 175.790 177.300 0.120 0.000 1.258 44 P CA -0.842 62.391 63.100 0.222 0.000 0.824 44 P CB 0.875 32.724 31.700 0.248 0.000 1.038 45 K N 0.935 121.383 120.400 0.080 0.000 2.555 45 K HA 0.314 nan 4.320 nan 0.000 0.279 45 K C -2.446 174.192 176.600 0.062 0.000 0.986 45 K CA -0.630 55.694 56.287 0.061 0.000 0.880 45 K CB 3.805 36.339 32.500 0.055 0.000 1.474 45 K HN 0.319 8.607 8.250 0.064 0.000 0.433 46 M N 1.543 121.179 119.600 0.061 0.000 2.326 46 M HA 0.645 nan 4.480 nan 0.000 0.306 46 M C -1.542 174.809 176.300 0.084 0.000 1.054 46 M CA -1.269 54.089 55.300 0.095 0.000 0.922 46 M CB 2.755 35.395 32.600 0.067 0.000 1.632 46 M HN 0.077 8.394 8.290 0.044 0.000 0.436 47 I N 0.244 120.880 120.570 0.111 0.000 2.646 47 I HA 0.561 nan 4.170 nan 0.000 0.299 47 I C -1.808 174.384 176.117 0.125 0.000 1.036 47 I CA -1.926 59.425 61.300 0.086 0.000 1.074 47 I CB 3.323 41.356 38.000 0.055 0.000 1.258 47 I HN 0.936 9.228 8.210 0.137 0.000 0.430 48 G N 1.058 109.915 108.800 0.095 0.000 2.416 48 G HA2 0.556 nan 3.960 nan 0.000 0.329 48 G HA3 0.556 nan 3.960 nan 0.000 0.329 48 G C -1.168 173.775 174.900 0.072 0.000 1.173 48 G CA -1.134 44.037 45.100 0.118 0.000 0.929 48 G HN 0.187 8.515 8.290 0.063 0.000 0.475 49 G N 0.985 109.826 108.800 0.067 0.000 3.175 49 G HA2 0.546 nan 3.960 nan 0.000 0.255 49 G HA3 0.546 nan 3.960 nan 0.000 0.255 49 G C -0.071 174.849 174.900 0.032 0.000 1.352 49 G CA -1.813 43.308 45.100 0.035 0.000 1.037 49 G HN 0.266 8.486 8.290 0.090 0.123 0.556 50 I N 0.566 121.146 120.570 0.016 0.000 2.752 50 I HA -0.357 nan 4.170 nan 0.000 0.289 50 I C 0.725 176.846 176.117 0.006 0.000 1.197 50 I CA 2.405 63.711 61.300 0.010 0.000 1.432 50 I CB -0.371 37.629 38.000 0.000 0.000 1.359 50 I HN 0.369 8.585 8.210 0.009 0.000 0.571 51 G N 6.411 115.217 108.800 0.011 0.000 2.284 51 G HA2 -0.286 nan 3.960 nan 0.000 0.230 51 G HA3 -0.286 nan 3.960 nan 0.000 0.230 51 G C -0.706 174.202 174.900 0.015 0.000 1.021 51 G CA -0.694 44.406 45.100 0.000 0.000 0.619 51 G HN 0.601 8.901 8.290 0.017 0.000 0.510 52 G N -0.086 108.746 108.800 0.053 0.000 2.306 52 G HA2 -0.157 nan 3.960 nan 0.000 0.262 52 G HA3 -0.157 nan 3.960 nan 0.000 0.262 52 G C -2.820 172.151 174.900 0.119 0.000 1.263 52 G CA -0.514 44.668 45.100 0.137 0.000 1.088 52 G HN -0.449 7.680 8.290 0.051 0.191 0.489 53 F N -1.043 118.904 119.950 -0.005 0.000 2.561 53 F HA 0.982 nan 4.527 nan 0.000 0.321 53 F C -1.083 174.712 175.800 -0.007 0.000 1.065 53 F CA -3.208 54.789 58.000 -0.005 0.000 0.934 53 F CB 2.377 41.375 39.000 -0.003 0.000 1.215 53 F HN -0.200 7.830 8.300 -0.450 0.000 0.471 54 I N -4.417 116.207 120.570 0.090 0.000 2.892 54 I HA 0.579 nan 4.170 nan 0.000 0.306 54 I C -2.023 174.156 176.117 0.104 0.000 1.078 54 I CA -1.775 59.524 61.300 -0.001 0.000 1.032 54 I CB 4.085 42.063 38.000 -0.037 0.000 1.229 54 I HN 0.692 9.010 8.210 0.180 0.000 0.435 55 K N 2.139 122.578 120.400 0.065 0.000 2.172 55 K HA 0.638 nan 4.320 nan 0.000 0.276 55 K C -0.872 175.731 176.600 0.006 0.000 1.013 55 K CA -0.513 55.816 56.287 0.070 0.000 0.913 55 K CB 0.407 32.947 32.500 0.066 0.000 1.055 55 K HN 0.001 8.258 8.250 0.011 0.000 0.461 56 V N -1.661 118.252 119.914 -0.001 0.000 3.001 56 V HA 0.830 nan 4.120 nan 0.000 0.314 56 V C -1.689 174.342 176.094 -0.104 0.000 1.099 56 V CA -3.219 59.052 62.300 -0.049 0.000 0.989 56 V CB 3.189 35.005 31.823 -0.010 0.000 1.040 56 V HN 0.989 9.079 8.190 0.027 0.116 0.434 57 R N -0.634 119.737 120.500 -0.216 0.000 2.474 57 R HA 0.800 nan 4.340 nan 0.000 0.295 57 R C -1.433 174.831 176.300 -0.061 0.000 0.980 57 R CA -2.371 53.525 56.100 -0.339 0.000 0.934 57 R CB 1.943 31.473 30.300 -1.283 0.000 1.101 57 R HN 1.025 9.075 8.270 -0.186 0.108 0.469 58 Q N 1.285 121.090 119.800 0.007 0.000 2.337 58 Q HA 0.722 nan 4.340 nan 0.000 0.266 58 Q C -1.659 174.382 176.000 0.068 0.000 1.023 58 Q CA -1.585 54.291 55.803 0.122 0.000 0.829 58 Q CB 3.143 31.943 28.738 0.104 0.000 1.306 58 Q HN 1.022 9.215 8.270 0.064 0.116 0.449 59 Y N 2.307 122.665 120.300 0.097 0.000 2.376 59 Y HA 0.306 nan 4.550 nan 0.000 0.340 59 Y C -1.417 174.525 175.900 0.071 0.000 0.965 59 Y CA -1.164 57.004 58.100 0.112 0.000 1.078 59 Y CB 2.476 40.989 38.460 0.089 0.000 1.193 59 Y HN 0.562 9.121 8.280 0.464 0.000 0.452 60 D N 2.314 122.843 120.400 0.216 0.000 2.326 60 D HA 0.067 nan 4.640 nan 0.000 0.248 60 D C -0.326 176.048 176.300 0.123 0.000 1.001 60 D CA -0.702 53.379 54.000 0.135 0.000 0.961 60 D CB 1.601 42.454 40.800 0.089 0.000 1.183 60 D HN 0.218 8.709 8.370 0.202 0.000 0.502 61 Q N -1.582 118.269 119.800 0.085 0.000 2.468 61 Q HA -0.340 nan 4.340 nan 0.000 0.289 61 Q C -0.856 175.186 176.000 0.070 0.000 1.299 61 Q CA 0.752 56.596 55.803 0.068 0.000 0.838 61 Q CB -0.888 27.887 28.738 0.062 0.000 1.195 61 Q HN 0.414 8.728 8.270 0.073 0.000 0.456 62 I N -1.161 119.448 120.570 0.065 0.000 2.385 62 I HA 0.054 nan 4.170 nan 0.000 0.294 62 I C -0.517 175.613 176.117 0.022 0.000 0.988 62 I CA -2.714 58.609 61.300 0.038 0.000 1.265 62 I CB 0.708 38.717 38.000 0.015 0.000 1.388 62 I HN 0.361 8.501 8.210 0.069 0.111 0.480 63 L N 6.213 127.445 121.223 0.015 0.000 2.331 63 L HA 0.319 nan 4.340 nan 0.000 0.278 63 L C -1.521 175.351 176.870 0.003 0.000 1.106 63 L CA -0.004 54.844 54.840 0.012 0.000 0.824 63 L CB 0.718 42.784 42.059 0.012 0.000 1.142 63 L HN 0.373 8.611 8.230 0.013 0.000 0.443 64 I N 5.048 125.623 120.570 0.007 0.000 2.545 64 I HA 0.375 nan 4.170 nan 0.000 0.292 64 I C -2.103 174.023 176.117 0.015 0.000 1.040 64 I CA -0.964 60.338 61.300 0.003 0.000 1.068 64 I CB 3.294 41.292 38.000 -0.002 0.000 1.251 64 I HN 0.711 8.930 8.210 0.015 0.000 0.424 65 E N 5.031 125.240 120.200 0.015 0.000 2.129 65 E HA 0.640 nan 4.350 nan 0.000 0.268 65 E C -0.968 175.648 176.600 0.026 0.000 0.900 65 E CA -0.838 55.582 56.400 0.032 0.000 0.755 65 E CB 1.605 31.324 29.700 0.032 0.000 1.117 65 E HN 0.396 8.760 8.360 0.006 0.000 0.410 69 H N 0.465 119.537 119.070 0.003 0.000 2.589 69 H HA 0.198 nan 4.556 nan 0.000 0.351 69 H C -1.587 173.743 175.328 0.003 0.000 1.074 69 H CA -0.869 55.181 56.048 0.003 0.000 1.203 69 H CB 3.662 33.427 29.762 0.004 0.000 1.558 69 H HN -0.368 7.975 8.280 0.290 0.110 0.522 70 K N 2.726 123.195 120.400 0.115 0.000 2.087 70 K HA 0.637 nan 4.320 nan 0.000 0.255 70 K C -1.367 175.272 176.600 0.064 0.000 0.988 70 K CA -0.498 55.831 56.287 0.069 0.000 0.915 70 K CB 1.339 33.863 32.500 0.040 0.000 1.043 70 K HN 0.310 8.610 8.250 0.083 0.000 0.457 71 A N 0.945 123.791 122.820 0.044 0.000 2.610 71 A HA 0.593 nan 4.320 nan 0.000 0.291 71 A C -2.647 174.953 177.584 0.028 0.000 1.086 71 A CA -0.751 51.307 52.037 0.036 0.000 0.677 71 A CB 3.760 22.780 19.000 0.032 0.000 1.278 71 A HN 0.566 8.738 8.150 0.037 0.000 0.414 72 I N -0.945 119.641 120.570 0.027 0.000 2.656 72 I HA 0.515 nan 4.170 nan 0.000 0.292 72 I C -1.503 174.633 176.117 0.030 0.000 1.144 72 I CA -0.937 60.380 61.300 0.028 0.000 1.038 72 I CB 3.372 41.389 38.000 0.028 0.000 1.244 72 I HN -0.429 8.035 8.210 0.028 -0.238 0.420 73 G N 6.328 115.149 108.800 0.035 0.000 2.341 73 G HA2 0.210 nan 3.960 nan 0.000 0.299 73 G HA3 0.210 nan 3.960 nan 0.000 0.299 73 G C -2.396 172.535 174.900 0.052 0.000 1.274 73 G CA 0.462 45.586 45.100 0.039 0.000 0.853 73 G HN 0.081 8.392 8.290 0.035 0.000 0.493 74 T N 2.678 117.265 114.554 0.054 0.000 2.851 74 T HA 0.310 nan 4.350 nan 0.000 0.298 74 T C -0.625 174.114 174.700 0.064 0.000 0.977 74 T CA 1.515 63.659 62.100 0.074 0.000 1.126 74 T CB 0.184 69.091 68.868 0.066 0.000 0.916 74 T HN 0.266 8.533 8.240 0.045 0.000 0.529 75 V N 6.952 126.918 119.914 0.087 0.000 2.540 75 V HA 0.609 nan 4.120 nan 0.000 0.302 75 V C -1.608 174.547 176.094 0.103 0.000 1.035 75 V CA -0.870 61.461 62.300 0.052 0.000 0.873 75 V CB 3.156 34.975 31.823 -0.007 0.000 0.992 75 V HN 0.682 8.955 8.190 0.139 0.000 0.428 76 L N 7.218 128.478 121.223 0.061 0.000 2.343 76 L HA 0.783 nan 4.340 nan 0.000 0.275 76 L C -1.500 175.382 176.870 0.021 0.000 1.056 76 L CA -1.237 53.643 54.840 0.067 0.000 0.804 76 L CB 1.535 43.615 42.059 0.036 0.000 1.203 76 L HN 0.373 8.621 8.230 0.030 0.000 0.440 77 V N 1.466 121.389 119.914 0.014 0.000 2.656 77 V HA 0.799 nan 4.120 nan 0.000 0.307 77 V C -1.429 174.619 176.094 -0.076 0.000 1.051 77 V CA -1.570 60.699 62.300 -0.051 0.000 0.893 77 V CB 3.147 34.920 31.823 -0.083 0.000 0.999 77 V HN 0.740 8.854 8.190 0.048 0.105 0.426 78 G N 2.467 111.223 108.800 -0.074 0.000 2.321 78 G HA2 0.321 nan 3.960 nan 0.000 0.296 78 G HA3 0.321 nan 3.960 nan 0.000 0.296 78 G C -3.716 171.148 174.900 -0.059 0.000 1.287 78 G CA 0.882 45.938 45.100 -0.074 0.000 0.846 78 G HN 0.313 8.563 8.290 -0.066 0.000 0.508 79 P HA 0.164 nan 4.420 nan 0.000 0.231 79 P C -1.661 175.612 177.300 -0.046 0.000 1.811 79 P CA -0.856 62.214 63.100 -0.051 0.000 1.051 79 P CB -1.301 30.366 31.700 -0.054 0.000 1.951 80 T N 3.106 117.636 114.554 -0.041 0.000 2.907 80 T HA 0.387 nan 4.350 nan 0.000 0.284 80 T C -0.838 173.842 174.700 -0.034 0.000 1.004 80 T CA -3.674 58.405 62.100 -0.035 0.000 1.063 80 T CB 1.153 70.004 68.868 -0.029 0.000 0.992 80 T HN -0.312 7.954 8.240 -0.042 -0.052 0.483 81 P HA 0.126 nan 4.420 nan 0.000 0.236 81 P C -1.576 175.709 177.300 -0.025 0.000 1.177 81 P CA 0.733 63.816 63.100 -0.028 0.000 0.773 81 P CB 0.315 31.999 31.700 -0.027 0.000 0.878 82 V N -0.482 119.417 119.914 -0.025 0.000 2.888 82 V HA 0.100 nan 4.120 nan 0.000 0.309 82 V C -1.782 174.298 176.094 -0.024 0.000 1.114 82 V CA -1.229 61.057 62.300 -0.023 0.000 0.940 82 V CB 3.850 35.661 31.823 -0.020 0.000 1.021 82 V HN -0.623 7.511 8.190 -0.025 0.041 0.426 83 N N 3.605 122.290 118.700 -0.025 0.000 2.470 83 N HA 0.347 nan 4.740 nan 0.000 0.268 83 N C -1.267 174.229 175.510 -0.024 0.000 1.136 83 N CA 0.861 53.895 53.050 -0.027 0.000 0.961 83 N CB 0.574 39.044 38.487 -0.029 0.000 1.067 83 N HN 0.377 8.743 8.380 -0.024 0.000 0.468 84 I N 4.625 125.182 120.570 -0.022 0.000 2.436 84 I HA 0.520 nan 4.170 nan 0.000 0.289 84 I C -1.121 174.985 176.117 -0.018 0.000 1.010 84 I CA -0.767 60.521 61.300 -0.019 0.000 1.098 84 I CB 2.804 40.794 38.000 -0.016 0.000 1.266 84 I HN 0.436 8.633 8.210 -0.023 0.000 0.434 85 I N 7.422 127.980 120.570 -0.020 0.000 2.307 85 I HA 0.380 nan 4.170 nan 0.000 0.289 85 I C -0.711 175.397 176.117 -0.015 0.000 1.021 85 I CA -2.270 59.019 61.300 -0.018 0.000 1.224 85 I CB -1.233 36.752 38.000 -0.025 0.000 1.376 85 I HN 0.962 9.052 8.210 -0.021 0.108 0.470 86 G N 5.114 113.908 108.800 -0.009 0.000 2.642 86 G HA2 0.605 nan 3.960 nan 0.000 0.291 86 G HA3 0.605 nan 3.960 nan 0.000 0.291 86 G C 0.318 175.217 174.900 -0.003 0.000 1.345 86 G CA -1.632 43.465 45.100 -0.005 0.000 1.043 86 G HN 0.030 8.315 8.290 -0.007 0.000 0.528 87 R N -0.135 120.366 120.500 0.001 0.000 2.152 87 R HA -0.488 nan 4.340 nan 0.000 0.232 87 R C 2.393 178.697 176.300 0.006 0.000 1.117 87 R CA 3.928 60.030 56.100 0.003 0.000 0.981 87 R CB -0.036 30.267 30.300 0.006 0.000 0.870 87 R HN 0.727 8.894 8.270 0.001 0.104 0.451 88 N N -0.212 118.493 118.700 0.008 0.000 2.205 88 N HA -0.279 nan 4.740 nan 0.000 0.186 88 N C 1.596 177.112 175.510 0.012 0.000 1.015 88 N CA 2.861 55.918 53.050 0.012 0.000 0.862 88 N CB -0.279 38.218 38.487 0.017 0.000 0.986 88 N HN -0.341 8.041 8.380 0.009 0.003 0.429 89 L N -2.621 118.606 121.223 0.007 0.000 2.408 89 L HA 0.037 nan 4.340 nan 0.000 0.215 89 L C 1.326 178.196 176.870 -0.001 0.000 1.081 89 L CA 1.406 56.249 54.840 0.005 0.000 0.840 89 L CB 0.601 42.661 42.059 0.001 0.000 1.002 89 L HN -0.464 7.749 8.230 0.004 0.019 0.468 90 L N -0.102 121.118 121.223 -0.006 0.000 2.079 90 L HA -0.506 nan 4.340 nan 0.000 0.210 90 L C 2.096 178.965 176.870 -0.001 0.000 1.081 90 L CA 4.131 58.964 54.840 -0.011 0.000 0.752 90 L CB -0.836 41.217 42.059 -0.011 0.000 0.896 90 L HN 0.009 8.178 8.230 -0.005 0.058 0.433 91 T N 0.274 114.831 114.554 0.006 0.000 2.699 91 T HA -0.371 nan 4.350 nan 0.000 0.268 91 T C 2.811 177.521 174.700 0.018 0.000 1.036 91 T CA 4.732 66.839 62.100 0.012 0.000 1.147 91 T CB -0.534 68.341 68.868 0.012 0.000 0.862 91 T HN 0.040 8.283 8.240 0.005 0.000 0.446 92 Q N 0.210 120.021 119.800 0.019 0.000 2.172 92 Q HA -0.165 nan 4.340 nan 0.000 0.200 92 Q C 1.708 177.735 176.000 0.045 0.000 0.964 92 Q CA 2.472 58.293 55.803 0.030 0.000 0.855 92 Q CB 0.283 29.039 28.738 0.030 0.000 0.918 92 Q HN -0.204 7.953 8.270 0.015 0.122 0.444 93 I N -9.083 111.507 120.570 0.034 0.000 3.735 93 I HA 0.150 nan 4.170 nan 0.000 0.310 93 I C -0.173 175.985 176.117 0.068 0.000 1.270 93 I CA -0.492 60.844 61.300 0.060 0.000 1.207 93 I CB -0.185 37.793 38.000 -0.037 0.000 1.013 93 I HN -0.490 7.728 8.210 0.014 0.000 0.452 94 G N -0.699 108.128 108.800 0.045 0.000 2.246 94 G HA2 -0.470 nan 3.960 nan 0.000 0.273 94 G HA3 -0.470 nan 3.960 nan 0.000 0.273 94 G C -0.912 174.003 174.900 0.024 0.000 1.055 94 G CA 0.119 45.243 45.100 0.040 0.000 0.851 94 G HN -0.522 7.578 8.290 0.035 0.211 0.500 95 A N -1.258 121.565 122.820 0.006 0.000 2.340 95 A HA 0.276 nan 4.320 nan 0.000 0.268 95 A C -0.504 177.085 177.584 0.010 0.000 1.100 95 A CA 0.278 52.315 52.037 -0.001 0.000 0.803 95 A CB 0.883 19.872 19.000 -0.017 0.000 1.043 95 A HN -0.062 7.982 8.150 0.003 0.107 0.488 96 T N -0.083 114.479 114.554 0.014 0.000 2.916 96 T HA 0.194 nan 4.350 nan 0.000 0.292 96 T C -0.777 173.941 174.700 0.031 0.000 1.055 96 T CA -0.831 61.281 62.100 0.021 0.000 1.009 96 T CB 1.452 70.331 68.868 0.018 0.000 1.118 96 T HN 0.120 8.369 8.240 0.014 0.000 0.497 97 L N 0.980 122.231 121.223 0.046 0.000 2.307 97 L HA 0.274 nan 4.340 nan 0.000 0.282 97 L C -0.498 176.435 176.870 0.104 0.000 1.051 97 L CA -0.505 54.384 54.840 0.082 0.000 0.804 97 L CB 0.871 42.999 42.059 0.115 0.000 1.197 97 L HN 0.122 8.378 8.230 0.043 0.000 0.431 98 N N 2.638 121.419 118.700 0.135 0.000 2.260 98 N HA 0.349 nan 4.740 nan 0.000 0.293 98 N C -1.712 173.945 175.510 0.244 0.000 1.058 98 N CA -0.130 52.983 53.050 0.105 0.000 0.824 98 N CB 2.497 41.016 38.487 0.054 0.000 1.551 98 N HN 0.237 8.695 8.380 0.131 0.000 0.475 99 F N 0.000 119.945 119.950 -0.008 0.000 2.286 99 F HA 0.000 nan 4.527 nan 0.000 0.279 99 F CA 0.000 57.996 58.000 -0.007 0.000 1.383 99 F CB 0.000 38.990 39.000 -0.017 0.000 1.145 99 F HN 0.000 8.186 8.300 -0.190 0.000 0.574