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 1hvs_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PANIIGRNLL 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 0.000 177.304 177.300 0.007 0.000 1.155 1 P CA 0.000 63.114 63.100 0.023 0.000 0.800 1 P CB 0.000 31.714 31.700 0.024 0.000 0.726 2 Q N 1.090 120.897 119.800 0.011 0.000 2.325 2 Q HA 0.333 nan 4.340 nan 0.000 0.270 2 Q C -0.953 175.051 176.000 0.008 0.000 1.020 2 Q CA -0.006 55.800 55.803 0.006 0.000 0.785 2 Q CB 1.275 30.022 28.738 0.015 0.000 1.259 2 Q HN 0.076 8.357 8.270 0.019 0.000 0.452 3 I N 4.883 125.449 120.570 -0.006 0.000 2.377 3 I HA 0.143 nan 4.170 nan 0.000 0.293 3 I C -0.069 176.035 176.117 -0.022 0.000 0.987 3 I CA -0.385 60.913 61.300 -0.004 0.000 1.185 3 I CB 1.303 39.295 38.000 -0.012 0.000 1.341 3 I HN 0.075 8.276 8.210 -0.014 0.000 0.455 4 T N 2.855 117.403 114.554 -0.010 0.000 2.881 4 T HA 0.281 nan 4.350 nan 0.000 0.278 4 T C -0.021 174.599 174.700 -0.133 0.000 0.982 4 T CA -1.434 60.611 62.100 -0.091 0.000 0.989 4 T CB 1.240 70.104 68.868 -0.006 0.000 1.058 4 T HN 0.069 8.327 8.240 0.030 0.000 0.529 5 L N -0.997 120.036 121.223 -0.317 0.000 3.017 5 L HA 0.372 nan 4.340 nan 0.000 0.255 5 L C -0.014 176.737 176.870 -0.198 0.000 1.247 5 L CA 0.063 54.766 54.840 -0.229 0.000 1.038 5 L CB -0.515 41.403 42.059 -0.235 0.000 1.380 5 L HN 0.497 8.415 8.230 -0.521 0.000 0.548 6 W N -0.460 120.834 121.300 -0.009 0.000 2.409 6 W HA -0.224 nan 4.660 nan 0.000 0.299 6 W C 0.790 177.302 176.519 -0.010 0.000 1.203 6 W CA 0.939 58.278 57.345 -0.010 0.000 1.298 6 W CB 0.122 29.578 29.460 -0.007 0.000 1.127 6 W HN 0.004 8.103 8.180 -0.035 0.060 0.528 7 Q N -1.228 118.710 119.800 0.231 0.000 2.194 7 Q HA 0.237 nan 4.340 nan 0.000 0.245 7 Q C -0.886 175.151 176.000 0.061 0.000 0.993 7 Q CA -1.042 54.835 55.803 0.123 0.000 0.930 7 Q CB 1.240 30.043 28.738 0.107 0.000 1.238 7 Q HN -0.650 7.762 8.270 0.237 0.000 0.486 8 R N 0.971 121.494 120.500 0.037 0.000 2.537 8 R HA 0.135 nan 4.340 nan 0.000 0.280 8 R C -1.548 174.758 176.300 0.010 0.000 1.058 8 R CA -1.477 54.631 56.100 0.013 0.000 1.057 8 R CB -0.351 29.954 30.300 0.009 0.000 0.973 8 R HN 0.296 8.590 8.270 0.041 0.000 0.438 9 P HA 0.077 nan 4.420 nan 0.000 0.244 9 P C -1.873 175.424 177.300 -0.005 0.000 1.769 9 P CA -0.263 62.834 63.100 -0.005 0.000 1.102 9 P CB -0.940 30.749 31.700 -0.019 0.000 1.937 10 L N 3.355 124.580 121.223 0.002 0.000 2.312 10 L HA 0.579 nan 4.340 nan 0.000 0.281 10 L C -0.437 176.434 176.870 0.001 0.000 1.070 10 L CA -0.438 54.402 54.840 0.000 0.000 0.805 10 L CB 0.760 42.821 42.059 0.004 0.000 1.174 10 L HN -0.228 7.976 8.230 0.009 0.031 0.434 11 V N -1.322 118.590 119.914 -0.002 0.000 3.141 11 V HA 0.717 nan 4.120 nan 0.000 0.312 11 V C -1.488 174.606 176.094 0.001 0.000 1.157 11 V CA -2.944 59.356 62.300 -0.000 0.000 1.041 11 V CB 4.383 36.202 31.823 -0.005 0.000 1.071 11 V HN 0.694 8.881 8.190 -0.005 0.000 0.441 12 T N 2.941 117.498 114.554 0.005 0.000 2.882 12 T HA 0.778 nan 4.350 nan 0.000 0.287 12 T C -1.172 173.532 174.700 0.006 0.000 0.992 12 T CA 0.285 62.388 62.100 0.005 0.000 1.076 12 T CB 0.072 68.945 68.868 0.007 0.000 0.961 12 T HN 0.405 8.650 8.240 0.008 0.000 0.490 13 I N -1.147 119.425 120.570 0.002 0.000 2.689 13 I HA 0.916 nan 4.170 nan 0.000 0.299 13 I C -2.238 173.880 176.117 0.001 0.000 1.059 13 I CA -2.289 59.013 61.300 0.003 0.000 1.055 13 I CB 3.329 41.328 38.000 -0.002 0.000 1.243 13 I HN 0.965 9.065 8.210 -0.001 0.109 0.425 14 K N 3.855 124.257 120.400 0.003 0.000 2.263 14 K HA 0.701 nan 4.320 nan 0.000 0.272 14 K C -1.670 174.926 176.600 -0.007 0.000 1.033 14 K CA -0.933 55.353 56.287 -0.002 0.000 0.884 14 K CB 0.749 33.251 32.500 0.003 0.000 1.107 14 K HN 0.194 8.450 8.250 0.009 0.000 0.460 15 I N 3.471 124.031 120.570 -0.017 0.000 2.569 15 I HA 0.360 nan 4.170 nan 0.000 0.290 15 I C -0.631 175.464 176.117 -0.036 0.000 1.088 15 I CA -1.265 60.019 61.300 -0.027 0.000 1.047 15 I CB 2.757 40.736 38.000 -0.035 0.000 1.237 15 I HN 0.760 8.959 8.210 -0.018 0.000 0.421 16 G N 8.462 117.239 108.800 -0.038 0.000 2.233 16 G HA2 -0.439 nan 3.960 nan 0.000 0.270 16 G HA3 -0.439 nan 3.960 nan 0.000 0.270 16 G C -0.118 174.765 174.900 -0.027 0.000 1.011 16 G CA 1.194 46.269 45.100 -0.041 0.000 0.762 16 G HN 1.050 9.320 8.290 -0.033 0.000 0.511 17 G N -3.808 104.981 108.800 -0.019 0.000 2.254 17 G HA2 -0.363 nan 3.960 nan 0.000 0.225 17 G HA3 -0.363 nan 3.960 nan 0.000 0.225 17 G C -0.282 174.611 174.900 -0.012 0.000 1.003 17 G CA -0.290 44.803 45.100 -0.013 0.000 0.622 17 G HN 0.265 8.502 8.290 -0.018 0.042 0.507 18 Q N -0.157 119.634 119.800 -0.016 0.000 2.297 18 Q HA 0.379 nan 4.340 nan 0.000 0.269 18 Q C -1.633 174.360 176.000 -0.012 0.000 1.051 18 Q CA -2.089 53.706 55.803 -0.014 0.000 0.869 18 Q CB 2.325 31.052 28.738 -0.017 0.000 1.346 18 Q HN -0.513 7.683 8.270 -0.021 0.061 0.457 19 L N 0.218 121.436 121.223 -0.009 0.000 2.343 19 L HA 0.574 nan 4.340 nan 0.000 0.275 19 L C -0.529 176.336 176.870 -0.009 0.000 1.056 19 L CA -0.109 54.727 54.840 -0.007 0.000 0.804 19 L CB 1.032 43.089 42.059 -0.003 0.000 1.203 19 L HN 0.173 8.398 8.230 -0.008 0.000 0.440 20 K N 1.035 121.430 120.400 -0.009 0.000 2.495 20 K HA 0.464 nan 4.320 nan 0.000 0.268 20 K C -2.119 174.477 176.600 -0.007 0.000 1.008 20 K CA -1.810 54.471 56.287 -0.010 0.000 0.882 20 K CB 4.497 36.988 32.500 -0.015 0.000 1.443 20 K HN 0.906 9.048 8.250 -0.007 0.104 0.447 21 E N -1.499 118.697 120.200 -0.006 0.000 2.227 21 E HA 0.814 nan 4.350 nan 0.000 0.268 21 E C -1.384 175.211 176.600 -0.007 0.000 0.990 21 E CA -1.585 54.812 56.400 -0.005 0.000 0.856 21 E CB 2.380 32.078 29.700 -0.002 0.000 1.159 21 E HN 0.264 8.619 8.360 -0.008 0.000 0.401 22 A N -1.302 121.514 122.820 -0.007 0.000 2.606 22 A HA 0.593 nan 4.320 nan 0.000 0.293 22 A C -2.763 174.815 177.584 -0.010 0.000 1.082 22 A CA -0.748 51.283 52.037 -0.010 0.000 0.685 22 A CB 3.893 22.887 19.000 -0.010 0.000 1.284 22 A HN 0.690 8.837 8.150 -0.005 0.000 0.408 23 L N -0.111 121.105 121.223 -0.012 0.000 2.295 23 L HA 0.798 nan 4.340 nan 0.000 0.285 23 L C -1.681 175.179 176.870 -0.017 0.000 1.035 23 L CA -1.941 52.891 54.840 -0.013 0.000 0.806 23 L CB 2.839 44.890 42.059 -0.014 0.000 1.214 23 L HN 0.665 8.777 8.230 -0.013 0.111 0.426 24 L N 5.688 126.899 121.223 -0.019 0.000 2.319 24 L HA 0.259 nan 4.340 nan 0.000 0.280 24 L C -0.880 175.975 176.870 -0.024 0.000 1.099 24 L CA 0.208 55.034 54.840 -0.024 0.000 0.828 24 L CB -0.012 42.029 42.059 -0.029 0.000 1.150 24 L HN 0.689 8.802 8.230 -0.018 0.106 0.442 25 D N 4.263 124.649 120.400 -0.023 0.000 2.389 25 D HA 0.272 nan 4.640 nan 0.000 0.256 25 D C 0.528 176.815 176.300 -0.021 0.000 1.239 25 D CA -0.939 53.047 54.000 -0.023 0.000 0.925 25 D CB 1.879 42.666 40.800 -0.022 0.000 1.145 25 D HN 0.367 8.725 8.370 -0.021 0.000 0.542 26 T N 0.230 114.771 114.554 -0.022 0.000 3.051 26 T HA 0.007 nan 4.350 nan 0.000 0.269 26 T C 0.708 175.398 174.700 -0.016 0.000 1.127 26 T CA 1.358 63.448 62.100 -0.017 0.000 1.107 26 T CB -0.326 68.534 68.868 -0.013 0.000 0.898 26 T HN 0.455 8.680 8.240 -0.025 0.000 0.517 27 G N 0.726 109.514 108.800 -0.021 0.000 3.233 27 G HA2 0.155 nan 3.960 nan 0.000 0.234 27 G HA3 0.155 nan 3.960 nan 0.000 0.234 27 G C -1.656 173.230 174.900 -0.024 0.000 1.137 27 G CA -0.565 44.522 45.100 -0.022 0.000 0.763 27 G HN -0.507 7.924 8.290 -0.024 -0.156 0.549 28 A N 0.447 123.254 122.820 -0.021 0.000 2.292 28 A HA 0.307 nan 4.320 nan 0.000 0.319 28 A C -0.554 177.022 177.584 -0.013 0.000 1.206 28 A CA -1.217 50.808 52.037 -0.021 0.000 0.835 28 A CB 1.475 20.462 19.000 -0.021 0.000 1.164 28 A HN -0.588 7.493 8.150 -0.019 0.057 0.505 29 D N 2.724 123.117 120.400 -0.011 0.000 2.183 29 D HA -0.201 nan 4.640 nan 0.000 0.203 29 D C -0.174 176.127 176.300 0.002 0.000 0.969 29 D CA 2.277 56.275 54.000 -0.003 0.000 0.842 29 D CB 0.283 41.083 40.800 0.000 0.000 0.957 29 D HN 0.571 8.931 8.370 -0.017 0.000 0.484 30 D N -4.533 115.867 120.400 0.001 0.000 2.450 30 D HA 0.221 nan 4.640 nan 0.000 0.238 30 D C -0.749 175.554 176.300 0.005 0.000 1.020 30 D CA -1.046 52.959 54.000 0.009 0.000 1.010 30 D CB 2.938 43.746 40.800 0.014 0.000 1.342 30 D HN -0.561 7.806 8.370 -0.005 0.000 0.530 31 T N 2.268 116.829 114.554 0.012 0.000 2.767 31 T HA 0.253 nan 4.350 nan 0.000 0.288 31 T C -1.058 173.649 174.700 0.012 0.000 0.963 31 T CA 0.087 62.192 62.100 0.009 0.000 1.019 31 T CB 0.775 69.650 68.868 0.013 0.000 0.923 31 T HN 0.404 8.656 8.240 0.020 0.000 0.468 32 V N 6.974 126.890 119.914 0.002 0.000 2.540 32 V HA 0.889 nan 4.120 nan 0.000 0.302 32 V C -1.767 174.324 176.094 -0.005 0.000 1.035 32 V CA -0.877 61.424 62.300 0.002 0.000 0.873 32 V CB 1.742 33.561 31.823 -0.006 0.000 0.992 32 V HN 0.382 8.570 8.190 -0.003 0.000 0.428 33 L N 3.744 124.964 121.223 -0.005 0.000 2.354 33 L HA 0.779 nan 4.340 nan 0.000 0.264 33 L C -0.832 176.026 176.870 -0.020 0.000 1.008 33 L CA -1.757 53.074 54.840 -0.015 0.000 0.819 33 L CB 3.676 45.721 42.059 -0.023 0.000 1.339 33 L HN 1.019 9.251 8.230 0.003 0.000 0.420 34 E N 0.870 121.056 120.200 -0.024 0.000 2.438 34 E HA -0.223 nan 4.350 nan 0.000 0.261 34 E C -0.761 175.820 176.600 -0.033 0.000 1.103 34 E CA 0.200 56.585 56.400 -0.026 0.000 0.959 34 E CB 0.454 30.140 29.700 -0.024 0.000 0.958 34 E HN 0.421 9.197 8.360 -0.023 -0.431 0.447 35 E N 1.900 122.080 120.200 -0.034 0.000 2.558 35 E HA -0.258 nan 4.350 nan 0.000 0.255 35 E C -1.167 175.406 176.600 -0.044 0.000 0.968 35 E CA 1.104 57.480 56.400 -0.041 0.000 0.939 35 E CB 0.203 29.881 29.700 -0.037 0.000 0.921 35 E HN 0.112 8.455 8.360 -0.029 0.000 0.477 36 M N 1.207 120.773 119.600 -0.057 0.000 2.603 36 M HA 0.285 nan 4.480 nan 0.000 0.275 36 M C -2.088 174.166 176.300 -0.076 0.000 1.226 36 M CA -1.101 54.160 55.300 -0.065 0.000 0.870 36 M CB 3.756 36.308 32.600 -0.080 0.000 1.716 36 M HN -0.552 7.701 8.290 -0.062 0.000 0.482 37 S N 0.770 116.433 115.700 -0.062 0.000 2.520 37 S HA 0.424 nan 4.470 nan 0.000 0.324 37 S C -1.032 173.524 174.600 -0.072 0.000 1.069 37 S CA -0.617 57.560 58.200 -0.039 0.000 1.121 37 S CB -0.124 63.079 63.200 0.006 0.000 0.971 37 S HN 0.311 8.591 8.310 -0.051 0.000 0.463 38 L N 5.777 126.901 121.223 -0.165 0.000 2.343 38 L HA 0.441 nan 4.340 nan 0.000 0.275 38 L C -1.579 175.288 176.870 -0.005 0.000 1.056 38 L CA -2.693 52.021 54.840 -0.211 0.000 0.804 38 L CB 0.206 41.892 42.059 -0.621 0.000 1.203 38 L HN 0.140 8.258 8.230 -0.186 0.000 0.440 39 P HA 0.110 nan 4.420 nan 0.000 0.275 39 P C -0.975 176.438 177.300 0.187 0.000 1.228 39 P CA -0.050 63.118 63.100 0.113 0.000 0.786 39 P CB 0.554 32.292 31.700 0.063 0.000 0.927 40 G N 0.297 109.243 108.800 0.243 0.000 2.353 40 G HA2 -0.094 nan 3.960 nan 0.000 0.424 40 G HA3 -0.094 nan 3.960 nan 0.000 0.424 40 G C -1.850 173.237 174.900 0.312 0.000 1.320 40 G CA -0.661 44.606 45.100 0.279 0.000 0.995 40 G HN -0.155 8.265 8.290 0.217 0.000 0.580 41 R N 1.216 121.832 120.500 0.193 0.000 2.474 41 R HA 0.438 nan 4.340 nan 0.000 0.295 41 R C -0.858 175.438 176.300 -0.008 0.000 0.980 41 R CA -0.847 55.257 56.100 0.007 0.000 0.934 41 R CB 1.068 31.346 30.300 -0.037 0.000 1.101 41 R HN 0.119 8.515 8.270 0.210 0.000 0.469 42 W N -1.727 119.432 121.300 -0.236 0.000 3.017 42 W HA 0.509 nan 4.660 nan 0.000 0.341 42 W C -1.780 174.601 176.519 -0.231 0.000 1.180 42 W CA -2.019 55.076 57.345 -0.417 0.000 1.097 42 W CB 1.797 30.769 29.460 -0.813 0.000 1.468 42 W HN -0.082 7.696 8.180 -0.670 0.000 0.584 43 K N -0.749 119.806 120.400 0.257 0.000 2.422 43 K HA 0.528 nan 4.320 nan 0.000 0.251 43 K C -2.276 174.526 176.600 0.337 0.000 0.933 43 K CA -3.364 53.038 56.287 0.192 0.000 0.798 43 K CB 3.071 35.614 32.500 0.071 0.000 1.238 43 K HN -0.005 8.362 8.250 0.195 0.000 0.428 44 P HA 0.292 nan 4.420 nan 0.000 0.271 44 P C -1.497 175.872 177.300 0.116 0.000 1.216 44 P CA -0.130 63.112 63.100 0.236 0.000 0.776 44 P CB 0.561 32.389 31.700 0.213 0.000 0.881 45 K N 2.339 122.785 120.400 0.078 0.000 2.495 45 K HA 0.328 nan 4.320 nan 0.000 0.268 45 K C -2.026 174.615 176.600 0.070 0.000 1.008 45 K CA -1.111 55.216 56.287 0.066 0.000 0.882 45 K CB 4.129 36.665 32.500 0.061 0.000 1.443 45 K HN 0.804 8.992 8.250 0.058 0.097 0.447 46 M N 2.273 121.929 119.600 0.094 0.000 2.259 46 M HA 0.664 nan 4.480 nan 0.000 0.304 46 M C -1.200 175.242 176.300 0.237 0.000 1.019 46 M CA -0.744 54.650 55.300 0.156 0.000 0.922 46 M CB 2.400 35.084 32.600 0.139 0.000 1.600 46 M HN -0.008 8.335 8.290 0.089 0.000 0.433 47 I N -2.064 118.630 120.570 0.206 0.000 2.785 47 I HA 0.641 nan 4.170 nan 0.000 0.302 47 I C -2.499 173.565 176.117 -0.088 0.000 1.069 47 I CA -2.420 58.940 61.300 0.100 0.000 1.045 47 I CB 3.822 41.835 38.000 0.021 0.000 1.236 47 I HN 0.421 8.735 8.210 0.172 0.000 0.429 48 G N 0.360 108.927 108.800 -0.388 0.000 2.658 48 G HA2 0.781 nan 3.960 nan 0.000 0.292 48 G HA3 0.781 nan 3.960 nan 0.000 0.292 48 G C -1.474 173.132 174.900 -0.489 0.000 1.320 48 G CA -1.104 43.438 45.100 -0.929 0.000 0.933 48 G HN 0.221 8.367 8.290 -0.240 0.000 0.476 49 G N -1.279 107.254 108.800 -0.444 0.000 2.677 49 G HA2 0.446 nan 3.960 nan 0.000 0.283 49 G HA3 0.446 nan 3.960 nan 0.000 0.283 49 G C 0.445 175.234 174.900 -0.186 0.000 1.221 49 G CA 0.043 45.004 45.100 -0.232 0.000 0.851 49 G HN -0.124 7.836 8.290 -0.550 0.000 0.504 50 I N -0.815 119.686 120.570 -0.115 0.000 2.439 50 I HA -0.063 nan 4.170 nan 0.000 0.251 50 I C 0.202 176.281 176.117 -0.063 0.000 1.139 50 I CA 1.646 62.898 61.300 -0.080 0.000 1.438 50 I CB 0.532 38.498 38.000 -0.055 0.000 1.085 50 I HN 0.146 8.297 8.210 -0.099 0.000 0.427 51 G N -2.315 106.448 108.800 -0.062 0.000 3.453 51 G HA2 0.196 nan 3.960 nan 0.000 0.263 51 G HA3 0.196 nan 3.960 nan 0.000 0.263 51 G C -1.264 173.629 174.900 -0.011 0.000 1.060 51 G CA -1.105 43.978 45.100 -0.028 0.000 0.793 51 G HN -0.128 8.093 8.290 -0.078 0.022 0.532 52 G N -0.313 108.456 108.800 -0.051 0.000 2.302 52 G HA2 -0.080 nan 3.960 nan 0.000 0.276 52 G HA3 -0.080 nan 3.960 nan 0.000 0.276 52 G C -2.844 171.998 174.900 -0.097 0.000 1.316 52 G CA -0.463 44.659 45.100 0.037 0.000 0.988 52 G HN -0.728 7.430 8.290 -0.126 0.057 0.479 53 F N 0.002 119.951 119.950 -0.001 0.000 2.561 53 F HA 0.865 nan 4.527 nan 0.000 0.321 53 F C -0.359 175.439 175.800 -0.003 0.000 1.065 53 F CA -1.759 56.240 58.000 -0.001 0.000 0.934 53 F CB 3.694 42.694 39.000 0.001 0.000 1.215 53 F HN -0.215 8.280 8.300 0.323 0.000 0.471 54 I N -3.219 117.451 120.570 0.165 0.000 2.969 54 I HA 0.550 nan 4.170 nan 0.000 0.307 54 I C -2.067 174.105 176.117 0.091 0.000 1.149 54 I CA -1.650 59.706 61.300 0.093 0.000 1.008 54 I CB 4.172 42.192 38.000 0.034 0.000 1.232 54 I HN 0.918 9.226 8.210 0.163 0.000 0.435 55 K N 2.316 122.748 120.400 0.054 0.000 2.201 55 K HA 0.646 nan 4.320 nan 0.000 0.278 55 K C -0.402 176.198 176.600 -0.000 0.000 1.027 55 K CA -0.350 55.958 56.287 0.035 0.000 0.909 55 K CB 0.355 32.868 32.500 0.023 0.000 1.062 55 K HN -0.007 8.267 8.250 0.041 0.000 0.465 56 V N -2.501 117.409 119.914 -0.007 0.000 3.181 56 V HA 0.691 nan 4.120 nan 0.000 0.308 56 V C -1.958 174.084 176.094 -0.087 0.000 1.214 56 V CA -2.834 59.439 62.300 -0.045 0.000 1.053 56 V CB 3.722 35.540 31.823 -0.009 0.000 1.069 56 V HN 0.777 8.977 8.190 0.017 0.000 0.441 57 R N -1.649 118.754 120.500 -0.162 0.000 2.445 57 R HA 0.602 nan 4.340 nan 0.000 0.308 57 R C -1.844 174.378 176.300 -0.131 0.000 0.961 57 R CA -1.531 54.408 56.100 -0.269 0.000 0.862 57 R CB 2.726 32.567 30.300 -0.765 0.000 1.144 57 R HN 0.331 8.525 8.270 -0.127 0.000 0.447 58 Q N 4.502 124.261 119.800 -0.069 0.000 2.303 58 Q HA 0.445 nan 4.340 nan 0.000 0.257 58 Q C -1.257 174.682 176.000 -0.102 0.000 0.941 58 Q CA -0.921 54.879 55.803 -0.006 0.000 0.931 58 Q CB 2.243 31.005 28.738 0.040 0.000 1.215 58 Q HN 0.808 8.971 8.270 0.012 0.114 0.437 59 Y N 6.628 126.986 120.300 0.096 0.000 2.360 59 Y HA 0.347 nan 4.550 nan 0.000 0.337 59 Y C -1.242 174.700 175.900 0.071 0.000 1.039 59 Y CA -0.886 57.276 58.100 0.104 0.000 1.109 59 Y CB 2.225 40.732 38.460 0.078 0.000 1.201 59 Y HN 1.040 9.511 8.280 0.318 0.000 0.458 60 D N 2.008 122.529 120.400 0.203 0.000 2.228 60 D HA 0.235 nan 4.640 nan 0.000 0.247 60 D C -0.264 176.109 176.300 0.121 0.000 0.995 60 D CA -0.474 53.603 54.000 0.128 0.000 0.903 60 D CB 2.027 42.878 40.800 0.084 0.000 1.205 60 D HN 0.403 8.895 8.370 0.203 0.000 0.459 61 Q N -3.854 115.997 119.800 0.086 0.000 2.470 61 Q HA -0.378 nan 4.340 nan 0.000 0.294 61 Q C -0.890 175.146 176.000 0.060 0.000 1.356 61 Q CA 0.750 56.591 55.803 0.064 0.000 0.805 61 Q CB -1.476 27.296 28.738 0.056 0.000 1.157 61 Q HN 0.497 8.813 8.270 0.077 0.000 0.431 62 I N 0.054 120.660 120.570 0.059 0.000 2.396 62 I HA 0.052 nan 4.170 nan 0.000 0.292 62 I C -0.843 175.288 176.117 0.024 0.000 0.999 62 I CA -2.347 58.974 61.300 0.035 0.000 1.310 62 I CB 0.660 38.675 38.000 0.025 0.000 1.404 62 I HN 0.492 8.627 8.210 0.066 0.114 0.496 63 L N 7.179 128.411 121.223 0.014 0.000 2.290 63 L HA 0.551 nan 4.340 nan 0.000 0.284 63 L C -1.752 175.122 176.870 0.007 0.000 1.078 63 L CA -0.211 54.637 54.840 0.013 0.000 0.815 63 L CB 0.749 42.815 42.059 0.012 0.000 1.162 63 L HN 0.344 8.579 8.230 0.009 0.000 0.435 64 I N 4.742 125.320 120.570 0.012 0.000 2.934 64 I HA 0.495 nan 4.170 nan 0.000 0.306 64 I C -2.495 173.634 176.117 0.020 0.000 1.110 64 I CA -1.398 59.908 61.300 0.009 0.000 1.019 64 I CB 4.345 42.349 38.000 0.007 0.000 1.227 64 I HN 0.514 8.735 8.210 0.019 0.000 0.434 65 E N 2.524 122.737 120.200 0.021 0.000 2.244 65 E HA 0.548 nan 4.350 nan 0.000 0.260 65 E C -1.432 175.193 176.600 0.042 0.000 0.884 65 E CA -1.419 55.003 56.400 0.038 0.000 0.777 65 E CB 2.894 32.611 29.700 0.029 0.000 1.197 65 E HN -0.047 8.321 8.360 0.013 0.000 0.416 66 I N 6.354 126.960 120.570 0.060 0.000 2.359 66 I HA 0.268 nan 4.170 nan 0.000 0.284 66 I C -0.059 176.102 176.117 0.074 0.000 1.018 66 I CA -0.926 60.398 61.300 0.039 0.000 1.173 66 I CB 0.585 38.585 38.000 -0.000 0.000 1.326 66 I HN 0.881 9.046 8.210 0.085 0.097 0.462 67 C N 9.801 129.143 119.300 0.071 0.000 3.409 67 C HA -0.343 nan 4.460 nan 0.000 0.273 67 C C 0.675 175.799 174.990 0.223 0.000 1.375 67 C CA 0.887 59.973 59.018 0.114 0.000 2.175 67 C CB -3.418 24.373 27.740 0.085 0.000 1.410 67 C HN 0.732 8.988 8.230 0.042 0.000 0.550 68 G N -2.917 105.964 108.800 0.136 0.000 2.268 68 G HA2 -0.352 nan 3.960 nan 0.000 0.240 68 G HA3 -0.352 nan 3.960 nan 0.000 0.240 68 G C -0.579 174.341 174.900 0.033 0.000 1.010 68 G CA -0.067 45.072 45.100 0.066 0.000 0.618 68 G HN 0.242 8.588 8.290 0.093 0.000 0.516 69 H N 3.340 122.411 119.070 0.001 0.000 2.604 69 H HA 0.071 nan 4.556 nan 0.000 0.306 69 H C -0.852 174.477 175.328 0.002 0.000 1.075 69 H CA -0.435 55.614 56.048 0.002 0.000 1.357 69 H CB 0.914 30.678 29.762 0.002 0.000 1.426 69 H HN -0.224 8.074 8.280 0.373 0.206 0.470 70 K N 4.234 124.691 120.400 0.096 0.000 2.098 70 K HA 0.521 nan 4.320 nan 0.000 0.257 70 K C -1.446 175.192 176.600 0.063 0.000 0.999 70 K CA -0.437 55.886 56.287 0.061 0.000 0.924 70 K CB 1.501 34.020 32.500 0.030 0.000 1.028 70 K HN 0.476 8.760 8.250 0.058 0.000 0.466 71 A N 0.626 123.472 122.820 0.044 0.000 2.594 71 A HA 0.562 nan 4.320 nan 0.000 0.295 71 A C -2.388 175.213 177.584 0.029 0.000 1.071 71 A CA -0.657 51.402 52.037 0.038 0.000 0.685 71 A CB 3.630 22.650 19.000 0.034 0.000 1.285 71 A HN 0.297 8.469 8.150 0.037 0.000 0.405 72 I N 0.204 120.791 120.570 0.028 0.000 2.533 72 I HA 0.554 nan 4.170 nan 0.000 0.290 72 I C -0.831 175.304 176.117 0.030 0.000 1.056 72 I CA -0.542 60.775 61.300 0.028 0.000 1.057 72 I CB 3.140 41.156 38.000 0.027 0.000 1.240 72 I HN 0.177 8.758 8.210 0.028 -0.355 0.423 73 G N 5.792 114.613 108.800 0.035 0.000 2.428 73 G HA2 0.203 nan 3.960 nan 0.000 0.305 73 G HA3 0.203 nan 3.960 nan 0.000 0.305 73 G C -2.577 172.355 174.900 0.054 0.000 1.260 73 G CA 0.281 45.405 45.100 0.040 0.000 0.853 73 G HN 0.469 8.676 8.290 0.036 0.105 0.480 74 T N 2.534 117.121 114.554 0.055 0.000 2.856 74 T HA 0.491 nan 4.350 nan 0.000 0.292 74 T C -1.118 173.626 174.700 0.073 0.000 0.980 74 T CA 0.610 62.754 62.100 0.074 0.000 1.091 74 T CB 0.836 69.742 68.868 0.063 0.000 0.936 74 T HN -0.016 8.251 8.240 0.045 0.000 0.503 75 V N 5.337 125.315 119.914 0.107 0.000 2.735 75 V HA 0.749 nan 4.120 nan 0.000 0.310 75 V C -1.918 174.262 176.094 0.144 0.000 1.061 75 V CA -0.965 61.393 62.300 0.098 0.000 0.913 75 V CB 3.787 35.656 31.823 0.077 0.000 1.005 75 V HN 0.565 8.846 8.190 0.151 0.000 0.428 76 L N 5.299 126.579 121.223 0.096 0.000 2.341 76 L HA 0.785 nan 4.340 nan 0.000 0.278 76 L C -1.624 175.286 176.870 0.067 0.000 1.005 76 L CA -1.030 53.862 54.840 0.086 0.000 0.818 76 L CB 2.193 44.280 42.059 0.046 0.000 1.259 76 L HN 0.118 8.386 8.230 0.063 0.000 0.418 77 V N 2.392 122.350 119.914 0.073 0.000 2.495 77 V HA 0.781 nan 4.120 nan 0.000 0.298 77 V C -1.060 175.020 176.094 -0.023 0.000 1.031 77 V CA -1.667 60.651 62.300 0.030 0.000 0.871 77 V CB 2.184 34.054 31.823 0.078 0.000 0.988 77 V HN 0.645 8.885 8.190 0.083 0.000 0.432 78 G N 3.542 112.324 108.800 -0.030 0.000 2.428 78 G HA2 0.454 nan 3.960 nan 0.000 0.304 78 G HA3 0.454 nan 3.960 nan 0.000 0.304 78 G C -3.365 171.516 174.900 -0.032 0.000 1.303 78 G CA 0.687 45.762 45.100 -0.042 0.000 0.825 78 G HN 0.474 8.750 8.290 -0.023 0.000 0.484 79 P HA 0.105 nan 4.420 nan 0.000 0.228 79 P C -1.405 175.885 177.300 -0.017 0.000 1.748 79 P CA -0.680 62.407 63.100 -0.021 0.000 0.909 79 P CB -1.588 30.102 31.700 -0.017 0.000 1.882 80 T N 2.865 117.408 114.554 -0.018 0.000 2.910 80 T HA 0.298 nan 4.350 nan 0.000 0.293 80 T C -0.205 174.485 174.700 -0.016 0.000 1.015 80 T CA -3.071 59.019 62.100 -0.017 0.000 1.094 80 T CB 0.774 69.631 68.868 -0.018 0.000 0.968 80 T HN -0.206 7.955 8.240 -0.020 0.068 0.521 81 P HA 0.063 nan 4.420 nan 0.000 0.229 81 P C -1.605 175.687 177.300 -0.014 0.000 1.160 81 P CA 0.363 63.454 63.100 -0.014 0.000 0.777 81 P CB 0.285 31.977 31.700 -0.013 0.000 0.814 82 A N -0.683 122.128 122.820 -0.015 0.000 2.469 82 A HA 0.212 nan 4.320 nan 0.000 0.299 82 A C -2.536 175.039 177.584 -0.015 0.000 1.098 82 A CA -1.023 51.005 52.037 -0.014 0.000 0.737 82 A CB 2.682 21.674 19.000 -0.015 0.000 1.312 82 A HN -0.709 7.408 8.150 -0.017 0.023 0.414 83 N N -0.581 118.110 118.700 -0.014 0.000 2.444 83 N HA 0.526 nan 4.740 nan 0.000 0.271 83 N C -1.335 174.167 175.510 -0.014 0.000 1.069 83 N CA 0.175 53.217 53.050 -0.014 0.000 0.965 83 N CB 1.152 39.630 38.487 -0.014 0.000 1.092 83 N HN 0.301 8.674 8.380 -0.013 0.000 0.476 84 I N 4.867 125.429 120.570 -0.013 0.000 2.410 84 I HA 0.495 nan 4.170 nan 0.000 0.286 84 I C -1.219 174.891 176.117 -0.012 0.000 1.009 84 I CA -0.925 60.366 61.300 -0.014 0.000 1.111 84 I CB 2.439 40.429 38.000 -0.017 0.000 1.262 84 I HN 1.035 9.129 8.210 -0.012 0.109 0.443 85 I N 7.892 128.454 120.570 -0.013 0.000 2.304 85 I HA 0.395 nan 4.170 nan 0.000 0.291 85 I C -0.665 175.445 176.117 -0.012 0.000 1.018 85 I CA -2.602 58.692 61.300 -0.011 0.000 1.260 85 I CB -1.457 36.535 38.000 -0.014 0.000 1.390 85 I HN 0.914 9.115 8.210 -0.015 0.000 0.475 86 G N 4.875 113.670 108.800 -0.008 0.000 2.568 86 G HA2 0.559 nan 3.960 nan 0.000 0.293 86 G HA3 0.559 nan 3.960 nan 0.000 0.293 86 G C 0.273 175.169 174.900 -0.006 0.000 1.347 86 G CA -1.587 43.508 45.100 -0.008 0.000 1.039 86 G HN 0.111 8.399 8.290 -0.003 0.000 0.523 87 R N -0.506 119.991 120.500 -0.005 0.000 2.189 87 R HA -0.388 nan 4.340 nan 0.000 0.223 87 R C 2.392 178.692 176.300 0.001 0.000 1.092 87 R CA 3.588 59.686 56.100 -0.004 0.000 0.989 87 R CB -0.137 30.161 30.300 -0.002 0.000 0.876 87 R HN 0.626 8.785 8.270 -0.006 0.107 0.457 88 N N -0.479 118.224 118.700 0.005 0.000 2.289 88 N HA -0.231 nan 4.740 nan 0.000 0.184 88 N C 0.956 176.472 175.510 0.011 0.000 1.016 88 N CA 2.782 55.838 53.050 0.010 0.000 0.872 88 N CB -0.667 37.830 38.487 0.016 0.000 0.973 88 N HN -0.469 7.881 8.380 0.005 0.033 0.433 89 L N -2.753 118.474 121.223 0.007 0.000 2.575 89 L HA 0.149 nan 4.340 nan 0.000 0.228 89 L C 1.271 178.140 176.870 -0.002 0.000 1.075 89 L CA 1.007 55.851 54.840 0.007 0.000 0.867 89 L CB 0.778 42.842 42.059 0.007 0.000 1.097 89 L HN -0.728 7.476 8.230 0.004 0.028 0.485 90 L N -0.673 120.545 121.223 -0.009 0.000 2.141 90 L HA -0.380 nan 4.340 nan 0.000 0.209 90 L C 1.746 178.607 176.870 -0.016 0.000 1.094 90 L CA 3.568 58.395 54.840 -0.021 0.000 0.763 90 L CB -0.600 41.445 42.059 -0.023 0.000 0.908 90 L HN -0.359 7.797 8.230 -0.007 0.070 0.437 91 T N -3.554 110.997 114.554 -0.005 0.000 2.821 91 T HA -0.312 nan 4.350 nan 0.000 0.267 91 T C 2.644 177.348 174.700 0.007 0.000 1.046 91 T CA 3.452 65.552 62.100 -0.000 0.000 1.139 91 T CB -0.601 68.269 68.868 0.004 0.000 0.871 91 T HN 0.073 8.312 8.240 -0.002 0.000 0.454 92 Q N 1.415 121.222 119.800 0.012 0.000 2.224 92 Q HA -0.187 nan 4.340 nan 0.000 0.203 92 Q C 1.631 177.654 176.000 0.038 0.000 0.970 92 Q CA 2.490 58.308 55.803 0.025 0.000 0.865 92 Q CB -0.120 28.635 28.738 0.028 0.000 0.922 92 Q HN 0.183 8.379 8.270 0.009 0.079 0.445 93 I N -9.540 111.039 120.570 0.014 0.000 3.793 93 I HA 0.130 nan 4.170 nan 0.000 0.315 93 I C -0.061 176.048 176.117 -0.014 0.000 1.275 93 I CA -0.547 60.759 61.300 0.011 0.000 1.214 93 I CB -0.066 37.874 38.000 -0.100 0.000 1.018 93 I HN -0.776 7.319 8.210 -0.004 0.113 0.439 94 G N -0.305 108.493 108.800 -0.003 0.000 2.149 94 G HA2 -0.410 nan 3.960 nan 0.000 0.235 94 G HA3 -0.410 nan 3.960 nan 0.000 0.235 94 G C -0.617 174.268 174.900 -0.025 0.000 1.018 94 G CA 0.093 45.194 45.100 0.002 0.000 0.728 94 G HN -0.569 7.552 8.290 0.001 0.169 0.508 95 C N -0.846 118.429 119.300 -0.041 0.000 2.388 95 C HA 0.390 nan 4.460 nan 0.000 0.362 95 C C -0.099 174.874 174.990 -0.028 0.000 1.266 95 C CA -0.000 58.988 59.018 -0.049 0.000 2.028 95 C CB 0.391 28.090 27.740 -0.068 0.000 2.440 95 C HN -0.381 7.827 8.230 -0.036 0.000 0.547 96 T N 5.194 119.734 114.554 -0.023 0.000 2.888 96 T HA 0.250 nan 4.350 nan 0.000 0.288 96 T C -1.453 173.245 174.700 -0.003 0.000 1.063 96 T CA -0.942 61.150 62.100 -0.013 0.000 1.010 96 T CB 1.414 70.272 68.868 -0.017 0.000 1.214 96 T HN 0.157 8.381 8.240 -0.027 0.000 0.533 97 L N 0.985 122.215 121.223 0.012 0.000 2.313 97 L HA 0.256 nan 4.340 nan 0.000 0.283 97 L C -0.930 175.970 176.870 0.051 0.000 1.013 97 L CA -0.416 54.454 54.840 0.051 0.000 0.816 97 L CB 1.340 43.457 42.059 0.097 0.000 1.236 97 L HN 0.113 8.346 8.230 0.006 0.000 0.419 98 N N 3.498 122.241 118.700 0.072 0.000 2.410 98 N HA 0.353 nan 4.740 nan 0.000 0.287 98 N C -1.552 174.033 175.510 0.125 0.000 1.044 98 N CA -0.024 53.034 53.050 0.014 0.000 0.881 98 N CB 1.633 40.114 38.487 -0.011 0.000 1.405 98 N HN 0.196 8.619 8.380 0.072 0.000 0.490 99 F N 0.000 119.928 119.950 -0.036 0.000 2.286 99 F HA 0.000 nan 4.527 nan 0.000 0.279 99 F CA 0.000 57.977 58.000 -0.038 0.000 1.383 99 F CB 0.000 38.972 39.000 -0.047 0.000 1.145 99 F HN 0.000 8.040 8.300 -0.433 0.000 0.574