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 3i96_1_A DATA FIRST_RESID 6 DATA SEQUENCE IIQEFVPGKQ VTLAHLIAHP GEELAKKIGV PDAGAIGIMT LTPGETAMIA DATA SEQUENCE GDLALKAADV HIGFLDRFSG ALVIYGSVGA VEEALSQTVS GLGRLLNYTL DATA SEQUENCE CEMTKSLEH 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 6 I HA 0.000 nan 4.170 nan 0.000 0.288 6 I C 0.000 176.129 176.117 0.019 0.000 1.063 6 I CA 0.000 61.309 61.300 0.015 0.000 1.566 6 I CB 0.000 38.011 38.000 0.018 0.000 1.214 7 I N 2.983 123.565 120.570 0.019 0.000 2.618 7 I HA 0.027 4.205 4.170 0.013 0.000 0.284 7 I C 0.136 176.282 176.117 0.048 0.000 1.146 7 I CA 0.378 61.692 61.300 0.022 0.000 1.425 7 I CB 0.199 38.210 38.000 0.018 0.000 1.383 7 I HN 0.414 nan 8.210 nan 0.000 0.562 8 Q N 5.977 125.816 119.800 0.065 0.000 2.257 8 Q HA 0.281 4.628 4.340 0.013 0.000 0.255 8 Q C -0.465 175.665 176.000 0.217 0.000 0.920 8 Q CA -0.475 55.421 55.803 0.154 0.000 0.927 8 Q CB 1.862 30.738 28.738 0.230 0.000 1.229 8 Q HN 0.507 nan 8.270 nan 0.000 0.433 9 E N 2.819 123.157 120.200 0.230 0.000 2.216 9 E HA 0.369 4.727 4.350 0.013 0.000 0.279 9 E C -1.403 175.409 176.600 0.353 0.000 0.997 9 E CA -0.310 56.226 56.400 0.226 0.000 0.817 9 E CB 0.765 30.528 29.700 0.104 0.000 1.096 9 E HN 0.420 nan 8.360 nan 0.000 0.393 10 F N 3.313 123.261 119.950 -0.002 0.000 2.551 10 F HA 0.456 4.990 4.527 0.013 0.000 0.316 10 F C -0.350 175.447 175.800 -0.004 0.000 1.089 10 F CA -0.855 57.144 58.000 -0.003 0.000 0.915 10 F CB 2.015 41.016 39.000 0.000 0.000 1.186 10 F HN 0.317 nan 8.300 nan 0.000 0.456 11 V N 0.353 120.292 119.914 0.042 0.000 3.159 11 V HA 0.722 4.850 4.120 0.013 0.000 0.308 11 V C -2.731 173.363 176.094 -0.000 0.000 1.190 11 V CA -2.138 60.180 62.300 0.031 0.000 1.037 11 V CB 1.428 33.245 31.823 -0.010 0.000 1.060 11 V HN 0.543 nan 8.190 nan 0.000 0.437 12 P HA 0.437 nan 4.420 nan 0.000 0.275 12 P C 0.166 177.432 177.300 -0.058 0.000 1.228 12 P CA 0.399 63.495 63.100 -0.006 0.000 0.786 12 P CB 0.933 32.639 31.700 0.009 0.000 0.927 13 G N 1.707 110.465 108.800 -0.071 0.000 2.537 13 G HA2 0.341 4.309 3.960 0.013 0.000 0.273 13 G HA3 0.341 4.309 3.960 0.013 0.000 0.273 13 G C -0.712 174.091 174.900 -0.161 0.000 1.189 13 G CA -0.718 44.315 45.100 -0.113 0.000 0.881 13 G HN 0.400 nan 8.290 nan 0.000 0.535 14 K N 0.780 121.005 120.400 -0.291 0.000 2.334 14 K HA 0.290 4.618 4.320 0.013 0.000 0.265 14 K C -0.425 175.914 176.600 -0.434 0.000 1.039 14 K CA -0.158 55.745 56.287 -0.640 0.000 0.920 14 K CB 1.332 33.170 32.500 -1.104 0.000 1.160 14 K HN 0.586 nan 8.250 nan 0.000 0.451 15 Q N 2.071 121.833 119.800 -0.064 0.000 2.309 15 Q HA 0.282 4.630 4.340 0.013 0.000 0.273 15 Q C -1.537 174.622 176.000 0.264 0.000 1.040 15 Q CA -0.765 55.113 55.803 0.125 0.000 0.834 15 Q CB 2.059 30.820 28.738 0.038 0.000 1.345 15 Q HN 0.293 nan 8.270 nan 0.000 0.414 16 V N 3.978 124.026 119.914 0.223 0.000 2.334 16 V HA 0.170 4.298 4.120 0.013 0.000 0.267 16 V C 0.697 176.836 176.094 0.075 0.000 1.040 16 V CA -0.009 62.362 62.300 0.119 0.000 0.866 16 V CB 0.921 32.785 31.823 0.067 0.000 1.019 16 V HN 1.010 nan 8.190 nan 0.000 0.468 17 T N 5.680 120.271 114.554 0.062 0.000 2.896 17 T HA 0.163 4.521 4.350 0.013 0.000 0.263 17 T C 0.256 174.976 174.700 0.034 0.000 1.050 17 T CA 1.195 63.322 62.100 0.044 0.000 1.140 17 T CB -0.108 68.785 68.868 0.042 0.000 0.877 17 T HN 0.567 nan 8.240 nan 0.000 0.457 18 L N -2.625 118.619 121.223 0.034 0.000 2.671 18 L HA 0.901 5.248 4.340 0.013 0.000 0.259 18 L C -1.708 175.187 176.870 0.042 0.000 1.021 18 L CA -1.704 53.157 54.840 0.035 0.000 0.871 18 L CB 1.665 43.737 42.059 0.023 0.000 1.472 18 L HN -0.193 nan 8.230 nan 0.000 0.410 19 A N 0.127 122.984 122.820 0.061 0.000 2.684 19 A HA 0.650 4.978 4.320 0.013 0.000 0.289 19 A C -1.719 175.921 177.584 0.093 0.000 1.139 19 A CA -0.145 51.923 52.037 0.051 0.000 0.793 19 A CB -0.089 18.919 19.000 0.014 0.000 1.334 19 A HN 0.986 nan 8.150 nan 0.000 0.408 20 H N 1.712 120.771 119.070 -0.019 0.000 2.547 20 H HA 0.652 5.211 4.556 0.006 0.000 0.342 20 H C -1.185 174.132 175.328 -0.019 0.000 1.048 20 H CA -0.666 55.374 56.048 -0.013 0.000 1.204 20 H CB 1.410 31.169 29.762 -0.004 0.000 1.493 20 H HN 0.621 nan 8.280 nan 0.000 0.511 21 L N 6.650 127.598 121.223 -0.458 0.000 2.260 21 L HA 0.427 4.775 4.340 0.013 0.000 0.289 21 L C -1.164 175.433 176.870 -0.455 0.000 1.057 21 L CA -0.067 54.568 54.840 -0.342 0.000 0.811 21 L CB 0.136 42.058 42.059 -0.228 0.000 1.184 21 L HN 0.671 nan 8.230 nan 0.000 0.429 22 I N 6.097 126.526 120.570 -0.235 0.000 2.330 22 I HA 0.432 4.609 4.170 0.013 0.000 0.286 22 I C 0.344 176.404 176.117 -0.096 0.000 1.025 22 I CA -0.498 60.728 61.300 -0.124 0.000 1.197 22 I CB 1.313 39.312 38.000 -0.001 0.000 1.358 22 I HN 0.777 nan 8.210 nan 0.000 0.467 23 A N 5.906 128.675 122.820 -0.085 0.000 2.366 23 A HA 0.288 4.616 4.320 0.013 0.000 0.272 23 A C 0.464 178.044 177.584 -0.007 0.000 1.135 23 A CA -0.120 51.864 52.037 -0.089 0.000 0.804 23 A CB -0.156 18.830 19.000 -0.025 0.000 1.064 23 A HN 0.853 nan 8.150 nan 0.000 0.499 24 H N 1.300 120.361 119.070 -0.015 0.000 2.496 24 H HA -0.112 4.451 4.556 0.011 0.000 0.323 24 H C -1.583 173.755 175.328 0.017 0.000 1.054 24 H CA 0.820 56.869 56.048 0.002 0.000 1.095 24 H CB -1.095 28.663 29.762 -0.007 0.000 1.595 24 H HN 0.653 nan 8.280 nan 0.000 0.388 25 P HA -0.015 nan 4.420 nan 0.000 0.217 25 P C 1.151 178.495 177.300 0.073 0.000 1.150 25 P CA 1.864 65.003 63.100 0.064 0.000 0.832 25 P CB 0.542 32.268 31.700 0.042 0.000 0.787 26 G N -0.157 108.688 108.800 0.075 0.000 2.663 26 G HA2 -0.197 3.770 3.960 0.013 0.000 0.686 26 G HA3 -0.197 3.770 3.960 0.013 0.000 0.686 26 G C 0.507 175.433 174.900 0.044 0.000 1.288 26 G CA 0.024 45.166 45.100 0.069 0.000 0.836 26 G HN 0.249 nan 8.290 nan 0.000 0.584 27 E N -0.336 119.886 120.200 0.037 0.000 2.077 27 E HA -0.182 4.175 4.350 0.013 0.000 0.193 27 E C 2.014 178.625 176.600 0.017 0.000 0.989 27 E CA 1.748 58.161 56.400 0.022 0.000 0.800 27 E CB -0.081 29.631 29.700 0.020 0.000 0.746 27 E HN 0.643 nan 8.360 nan 0.000 0.452 28 E N 0.501 120.714 120.200 0.022 0.000 2.051 28 E HA -0.204 4.154 4.350 0.013 0.000 0.192 28 E C 2.374 178.987 176.600 0.021 0.000 0.991 28 E CA 1.072 57.483 56.400 0.019 0.000 0.799 28 E CB -0.173 29.540 29.700 0.021 0.000 0.748 28 E HN 0.375 nan 8.360 nan 0.000 0.449 29 L N 0.250 121.490 121.223 0.029 0.000 2.027 29 L HA -0.124 4.224 4.340 0.013 0.000 0.206 29 L C 2.485 179.375 176.870 0.033 0.000 1.074 29 L CA 1.505 56.366 54.840 0.035 0.000 0.745 29 L CB -0.349 41.737 42.059 0.045 0.000 0.898 29 L HN 0.245 nan 8.230 nan 0.000 0.433 30 A N 0.023 122.858 122.820 0.024 0.000 1.908 30 A HA -0.297 4.031 4.320 0.013 0.000 0.218 30 A C 2.365 179.951 177.584 0.002 0.000 1.181 30 A CA 2.132 54.175 52.037 0.010 0.000 0.627 30 A CB -0.580 18.412 19.000 -0.012 0.000 0.818 30 A HN 0.506 nan 8.150 nan 0.000 0.445 31 K N -0.439 119.961 120.400 0.000 0.000 2.057 31 K HA -0.165 4.163 4.320 0.013 0.000 0.207 31 K C 1.842 178.441 176.600 -0.003 0.000 1.049 31 K CA 1.436 57.720 56.287 -0.006 0.000 0.931 31 K CB -0.089 32.408 32.500 -0.004 0.000 0.714 31 K HN 0.203 nan 8.250 nan 0.000 0.440 32 K N 0.899 121.303 120.400 0.006 0.000 2.147 32 K HA -0.135 4.193 4.320 0.013 0.000 0.205 32 K C 1.992 178.592 176.600 0.001 0.000 1.049 32 K CA 1.560 57.850 56.287 0.004 0.000 0.936 32 K CB -0.169 32.339 32.500 0.012 0.000 0.722 32 K HN 0.535 nan 8.250 nan 0.000 0.446 33 I N -3.418 117.165 120.570 0.022 0.000 3.956 33 I HA 0.304 4.482 4.170 0.013 0.000 0.333 33 I C 0.582 176.715 176.117 0.027 0.000 1.302 33 I CA 0.144 61.465 61.300 0.035 0.000 1.122 33 I CB 0.044 38.128 38.000 0.140 0.000 1.013 33 I HN 0.055 nan 8.210 nan 0.000 0.405 34 G N 2.038 110.841 108.800 0.005 0.000 2.314 34 G HA2 -0.175 3.793 3.960 0.013 0.000 0.292 34 G HA3 -0.175 3.793 3.960 0.013 0.000 0.292 34 G C -0.219 174.694 174.900 0.021 0.000 1.059 34 G CA 0.354 45.451 45.100 -0.006 0.000 0.982 34 G HN 0.363 nan 8.290 nan 0.000 0.505 35 V N 0.022 119.933 119.914 -0.004 0.000 2.823 35 V HA 0.593 4.721 4.120 0.013 0.000 0.312 35 V C -1.833 174.125 176.094 -0.225 0.000 1.072 35 V CA -1.855 60.385 62.300 -0.099 0.000 0.937 35 V CB 2.340 34.159 31.823 -0.007 0.000 1.013 35 V HN 0.158 nan 8.190 nan 0.000 0.430 36 P HA 0.046 nan 4.420 nan 0.000 0.268 36 P C -0.560 176.606 177.300 -0.223 0.000 1.208 36 P CA -0.070 62.805 63.100 -0.376 0.000 0.777 36 P CB 0.347 31.702 31.700 -0.576 0.000 0.875 37 D N 1.456 121.795 120.400 -0.103 0.000 2.600 37 D HA 0.254 4.902 4.640 0.013 0.000 0.226 37 D C -0.073 176.227 176.300 -0.001 0.000 1.119 37 D CA 0.000 53.981 54.000 -0.033 0.000 1.051 37 D CB -0.734 40.062 40.800 -0.008 0.000 1.106 37 D HN 0.270 nan 8.370 nan 0.000 0.491 38 A N 0.905 123.723 122.820 -0.003 0.000 2.242 38 A HA 0.612 4.939 4.320 0.013 0.000 0.304 38 A C 1.662 179.231 177.584 -0.025 0.000 1.100 38 A CA -0.092 51.973 52.037 0.046 0.000 0.860 38 A CB 0.565 19.668 19.000 0.172 0.000 1.168 38 A HN 0.398 nan 8.150 nan 0.000 0.503 39 G N -0.916 107.842 108.800 -0.070 0.000 2.422 39 G HA2 0.341 4.308 3.960 0.013 0.000 0.218 39 G HA3 0.341 4.308 3.960 0.013 0.000 0.218 39 G C 0.545 175.164 174.900 -0.469 0.000 1.146 39 G CA 1.615 46.519 45.100 -0.327 0.000 0.769 39 G HN 1.734 nan 8.290 nan 0.000 0.547 40 A N -1.177 121.527 122.820 -0.193 0.000 2.594 40 A HA 0.713 5.041 4.320 0.013 0.000 0.295 40 A C -1.429 176.137 177.584 -0.031 0.000 1.071 40 A CA -0.641 51.310 52.037 -0.143 0.000 0.685 40 A CB 1.188 20.101 19.000 -0.145 0.000 1.285 40 A HN 0.128 nan 8.150 nan 0.000 0.405 41 I N 1.161 121.718 120.570 -0.022 0.000 2.465 41 I HA 0.589 4.767 4.170 0.013 0.000 0.291 41 I C 0.583 176.688 176.117 -0.019 0.000 1.014 41 I CA -0.616 60.696 61.300 0.021 0.000 1.093 41 I CB 2.396 40.421 38.000 0.041 0.000 1.267 41 I HN 0.782 nan 8.210 nan 0.000 0.431 42 G N 6.213 114.997 108.800 -0.027 0.000 2.415 42 G HA2 0.725 4.693 3.960 0.013 0.000 0.327 42 G HA3 0.725 4.693 3.960 0.013 0.000 0.327 42 G C -1.372 173.502 174.900 -0.043 0.000 1.182 42 G CA -0.456 44.616 45.100 -0.047 0.000 0.924 42 G HN 0.581 nan 8.290 nan 0.000 0.470 43 I N 1.682 122.248 120.570 -0.007 0.000 2.498 43 I HA 0.662 4.840 4.170 0.013 0.000 0.290 43 I C -0.636 175.485 176.117 0.007 0.000 1.032 43 I CA -1.255 60.037 61.300 -0.014 0.000 1.073 43 I CB 1.719 39.737 38.000 0.031 0.000 1.251 43 I HN 0.376 nan 8.210 nan 0.000 0.426 44 M N 5.924 125.508 119.600 -0.026 0.000 2.464 44 M HA 0.445 4.932 4.480 0.013 0.000 0.308 44 M C -0.875 175.426 176.300 0.001 0.000 1.127 44 M CA -0.581 54.713 55.300 -0.010 0.000 0.913 44 M CB 2.380 34.958 32.600 -0.036 0.000 1.689 44 M HN 0.426 nan 8.290 nan 0.000 0.445 45 T N 3.940 118.507 114.554 0.022 0.000 2.792 45 T HA 0.774 5.132 4.350 0.013 0.000 0.280 45 T C -0.763 173.965 174.700 0.047 0.000 0.990 45 T CA -0.536 61.588 62.100 0.039 0.000 0.960 45 T CB 0.857 69.752 68.868 0.045 0.000 0.939 45 T HN 0.453 nan 8.240 nan 0.000 0.439 46 L N 2.518 123.775 121.223 0.058 0.000 2.401 46 L HA 0.700 5.048 4.340 0.013 0.000 0.266 46 L C -0.213 176.723 176.870 0.110 0.000 0.991 46 L CA -0.841 54.051 54.840 0.086 0.000 0.818 46 L CB 2.639 44.727 42.059 0.048 0.000 1.321 46 L HN 0.545 nan 8.230 nan 0.000 0.413 47 T N 1.871 116.520 114.554 0.158 0.000 2.886 47 T HA 0.468 4.826 4.350 0.013 0.000 0.292 47 T C -2.736 172.051 174.700 0.145 0.000 1.012 47 T CA -1.261 60.910 62.100 0.119 0.000 0.982 47 T CB 2.261 71.171 68.868 0.071 0.000 1.018 47 T HN 0.271 nan 8.240 nan 0.000 0.451 48 P HA 0.151 nan 4.420 nan 0.000 0.271 48 P C 1.145 178.493 177.300 0.081 0.000 1.233 48 P CA -0.153 62.992 63.100 0.075 0.000 0.789 48 P CB 0.438 32.169 31.700 0.052 0.000 0.951 49 G N 0.993 109.827 108.800 0.056 0.000 2.462 49 G HA2 -0.255 3.713 3.960 0.013 0.000 0.220 49 G HA3 -0.255 3.713 3.960 0.013 0.000 0.220 49 G C 1.143 176.043 174.900 -0.001 0.000 1.121 49 G CA 0.580 45.701 45.100 0.035 0.000 0.758 49 G HN 0.453 nan 8.290 nan 0.000 0.559 50 E N 0.385 120.581 120.200 -0.007 0.000 2.265 50 E HA -0.042 4.315 4.350 0.013 0.000 0.196 50 E C 2.625 179.224 176.600 -0.001 0.000 0.996 50 E CA 1.134 57.519 56.400 -0.024 0.000 0.832 50 E CB -0.502 29.189 29.700 -0.015 0.000 0.756 50 E HN 0.330 nan 8.360 nan 0.000 0.491 51 T N 0.340 114.916 114.554 0.037 0.000 2.822 51 T HA -0.212 4.146 4.350 0.013 0.000 0.270 51 T C 1.901 176.578 174.700 -0.039 0.000 1.064 51 T CA 1.133 63.243 62.100 0.018 0.000 1.131 51 T CB -0.300 68.610 68.868 0.070 0.000 0.858 51 T HN 0.332 nan 8.240 nan 0.000 0.483 52 A N 1.332 124.137 122.820 -0.024 0.000 1.972 52 A HA -0.056 4.272 4.320 0.013 0.000 0.219 52 A C 2.293 179.852 177.584 -0.042 0.000 1.169 52 A CA 1.364 53.380 52.037 -0.034 0.000 0.635 52 A CB -0.635 18.358 19.000 -0.011 0.000 0.810 52 A HN 0.493 nan 8.150 nan 0.000 0.446 53 M N -0.885 118.692 119.600 -0.039 0.000 2.156 53 M HA -0.034 4.454 4.480 0.013 0.000 0.264 53 M C 2.027 178.301 176.300 -0.043 0.000 1.067 53 M CA 1.391 56.669 55.300 -0.036 0.000 1.131 53 M CB -0.461 32.118 32.600 -0.035 0.000 1.368 53 M HN 0.378 nan 8.290 nan 0.000 0.416 54 I N 0.218 120.757 120.570 -0.051 0.000 2.252 54 I HA -0.215 3.963 4.170 0.013 0.000 0.245 54 I C 2.735 178.799 176.117 -0.088 0.000 1.102 54 I CA 1.164 62.425 61.300 -0.065 0.000 1.385 54 I CB -0.600 37.357 38.000 -0.071 0.000 1.064 54 I HN 0.233 nan 8.210 nan 0.000 0.414 55 A N 1.013 123.769 122.820 -0.107 0.000 1.933 55 A HA -0.105 4.223 4.320 0.013 0.000 0.218 55 A C 2.434 179.964 177.584 -0.090 0.000 1.175 55 A CA 1.788 53.755 52.037 -0.116 0.000 0.628 55 A CB -1.382 17.543 19.000 -0.124 0.000 0.814 55 A HN 0.465 nan 8.150 nan 0.000 0.444 56 G N -0.061 108.695 108.800 -0.072 0.000 2.440 56 G HA2 -0.316 3.651 3.960 0.013 0.000 0.218 56 G HA3 -0.316 3.651 3.960 0.013 0.000 0.218 56 G C 1.288 176.151 174.900 -0.061 0.000 1.154 56 G CA 1.481 46.543 45.100 -0.062 0.000 0.767 56 G HN 0.597 nan 8.290 nan 0.000 0.552 57 D N 0.324 120.691 120.400 -0.056 0.000 2.097 57 D HA -0.089 4.559 4.640 0.013 0.000 0.195 57 D C 2.574 178.837 176.300 -0.062 0.000 0.989 57 D CA 0.796 54.765 54.000 -0.051 0.000 0.827 57 D CB -0.289 40.485 40.800 -0.044 0.000 0.966 57 D HN 0.312 nan 8.370 nan 0.000 0.456 58 L N 0.051 121.231 121.223 -0.071 0.000 2.042 58 L HA -0.135 4.212 4.340 0.013 0.000 0.210 58 L C 2.666 179.487 176.870 -0.081 0.000 1.076 58 L CA 1.199 55.994 54.840 -0.075 0.000 0.749 58 L CB -0.683 41.325 42.059 -0.085 0.000 0.893 58 L HN 0.107 nan 8.230 nan 0.000 0.432 59 A N 0.312 123.078 122.820 -0.089 0.000 1.877 59 A HA -0.149 4.179 4.320 0.013 0.000 0.216 59 A C 2.260 179.775 177.584 -0.115 0.000 1.186 59 A CA 1.365 53.342 52.037 -0.101 0.000 0.620 59 A CB -0.729 18.207 19.000 -0.107 0.000 0.822 59 A HN 0.342 nan 8.150 nan 0.000 0.443 60 L N -0.807 120.350 121.223 -0.109 0.000 2.083 60 L HA -0.186 4.161 4.340 0.013 0.000 0.209 60 L C 2.383 179.187 176.870 -0.110 0.000 1.083 60 L CA 1.615 56.380 54.840 -0.124 0.000 0.752 60 L CB -0.364 41.642 42.059 -0.089 0.000 0.899 60 L HN 0.358 nan 8.230 nan 0.000 0.433 61 K N -0.365 119.985 120.400 -0.084 0.000 2.418 61 K HA 0.043 4.371 4.320 0.013 0.000 0.195 61 K C 2.016 178.572 176.600 -0.073 0.000 1.035 61 K CA 0.733 56.978 56.287 -0.070 0.000 1.003 61 K CB 0.080 32.547 32.500 -0.055 0.000 0.793 61 K HN 0.245 nan 8.250 nan 0.000 0.494 62 A N 1.176 123.946 122.820 -0.082 0.000 1.975 62 A HA 0.308 4.635 4.320 0.013 0.000 0.215 62 A C 0.852 178.385 177.584 -0.084 0.000 1.170 62 A CA 0.962 52.953 52.037 -0.077 0.000 0.656 62 A CB 0.182 19.135 19.000 -0.077 0.000 0.821 62 A HN 0.244 nan 8.150 nan 0.000 0.449 63 A N -1.179 121.576 122.820 -0.108 0.000 2.540 63 A HA 0.500 4.827 4.320 0.013 0.000 0.291 63 A C -1.673 175.814 177.584 -0.162 0.000 1.083 63 A CA -0.207 51.760 52.037 -0.117 0.000 0.650 63 A CB 0.045 18.979 19.000 -0.111 0.000 1.292 63 A HN -0.036 nan 8.150 nan 0.000 0.435 64 D N 1.029 121.332 120.400 -0.162 0.000 2.608 64 D HA 0.388 5.035 4.640 0.013 0.000 0.224 64 D C 0.114 176.227 176.300 -0.313 0.000 1.123 64 D CA 0.634 54.502 54.000 -0.220 0.000 1.030 64 D CB -0.464 40.252 40.800 -0.140 0.000 1.093 64 D HN 0.904 nan 8.370 nan 0.000 0.497 65 V N -0.456 119.205 119.914 -0.422 0.000 3.113 65 V HA 0.679 4.807 4.120 0.013 0.000 0.316 65 V C -0.456 175.144 176.094 -0.823 0.000 1.125 65 V CA -0.736 61.262 62.300 -0.503 0.000 1.026 65 V CB 2.260 33.892 31.823 -0.319 0.000 1.080 65 V HN 0.271 nan 8.190 nan 0.000 0.444 66 H N 0.203 118.933 119.070 -0.568 0.000 2.894 66 H HA 0.607 5.170 4.556 0.013 0.000 0.368 66 H C -0.987 174.067 175.328 -0.456 0.000 1.181 66 H CA -0.752 54.970 56.048 -0.544 0.000 1.146 66 H CB 2.291 31.652 29.762 -0.668 0.000 1.839 66 H HN 0.660 nan 8.280 nan 0.000 0.557 67 I N 1.456 122.022 120.570 -0.006 0.000 2.352 67 I HA 0.083 4.261 4.170 0.013 0.000 0.290 67 I C 1.498 177.783 176.117 0.280 0.000 1.036 67 I CA 0.084 61.425 61.300 0.068 0.000 1.336 67 I CB 1.300 39.332 38.000 0.053 0.000 1.407 67 I HN 0.766 nan 8.210 nan 0.000 0.497 68 G N 7.193 116.182 108.800 0.315 0.000 2.424 68 G HA2 -0.025 3.943 3.960 0.013 0.000 0.214 68 G HA3 -0.025 3.943 3.960 0.013 0.000 0.214 68 G C 0.216 175.311 174.900 0.326 0.000 1.202 68 G CA 0.681 45.981 45.100 0.332 0.000 0.793 68 G HN 0.630 nan 8.290 nan 0.000 0.534 69 F N -2.661 117.356 119.950 0.111 0.000 2.713 69 F HA 0.737 5.272 4.527 0.013 0.000 0.311 69 F C -1.497 174.341 175.800 0.063 0.000 1.141 69 F CA -1.697 56.349 58.000 0.078 0.000 0.939 69 F CB 1.638 40.676 39.000 0.063 0.000 1.325 69 F HN 0.082 nan 8.300 nan 0.000 0.453 70 L N 2.171 123.543 121.223 0.249 0.000 2.441 70 L HA 0.559 4.907 4.340 0.013 0.000 0.270 70 L C -2.060 174.922 176.870 0.187 0.000 0.973 70 L CA -0.325 54.588 54.840 0.122 0.000 0.842 70 L CB 1.617 43.711 42.059 0.058 0.000 1.239 70 L HN 0.858 nan 8.230 nan 0.000 0.406 71 D N 3.310 123.824 120.400 0.189 0.000 2.471 71 D HA 0.270 4.918 4.640 0.013 0.000 0.245 71 D C 0.985 177.320 176.300 0.059 0.000 1.116 71 D CA -0.580 53.529 54.000 0.182 0.000 0.853 71 D CB 1.331 42.304 40.800 0.288 0.000 1.123 71 D HN 0.603 nan 8.370 nan 0.000 0.540 72 R N 2.581 123.018 120.500 -0.106 0.000 2.235 72 R HA -0.008 4.340 4.340 0.013 0.000 0.213 72 R C 0.671 176.797 176.300 -0.289 0.000 1.059 72 R CA 0.813 56.768 56.100 -0.242 0.000 0.997 72 R CB -0.310 29.764 30.300 -0.378 0.000 0.884 72 R HN 0.328 nan 8.270 nan 0.000 0.462 73 F N 1.813 121.797 119.950 0.056 0.000 2.074 73 F HA -0.069 4.465 4.527 0.012 0.000 0.290 73 F C 2.873 178.705 175.800 0.054 0.000 1.118 73 F CA 1.466 59.495 58.000 0.048 0.000 1.199 73 F CB -0.348 38.676 39.000 0.040 0.000 1.012 73 F HN 0.118 nan 8.300 nan 0.000 0.472 74 S N -0.498 115.352 115.700 0.251 0.000 2.461 74 S HA 0.200 4.678 4.470 0.013 0.000 0.228 74 S C 1.832 176.505 174.600 0.121 0.000 1.005 74 S CA 0.639 58.939 58.200 0.167 0.000 0.942 74 S CB -0.237 63.062 63.200 0.165 0.000 0.776 74 S HN 0.686 nan 8.310 nan 0.000 0.514 75 G N 0.891 109.752 108.800 0.101 0.000 2.157 75 G HA2 -0.068 3.899 3.960 0.013 0.000 0.248 75 G HA3 -0.068 3.899 3.960 0.013 0.000 0.248 75 G C 0.182 175.121 174.900 0.065 0.000 0.979 75 G CA -0.033 45.109 45.100 0.069 0.000 0.650 75 G HN 1.282 nan 8.290 nan 0.000 0.529 76 A N -0.309 122.571 122.820 0.100 0.000 2.401 76 A HA 0.741 5.069 4.320 0.013 0.000 0.259 76 A C -0.081 177.502 177.584 -0.002 0.000 1.103 76 A CA 0.347 52.431 52.037 0.078 0.000 0.789 76 A CB 1.017 20.133 19.000 0.193 0.000 1.035 76 A HN 1.571 nan 8.150 nan 0.000 0.491 77 L N 3.486 124.655 121.223 -0.089 0.000 2.376 77 L HA 0.670 5.018 4.340 0.013 0.000 0.275 77 L C -1.123 175.585 176.870 -0.271 0.000 0.987 77 L CA -0.233 54.509 54.840 -0.163 0.000 0.828 77 L CB 2.035 44.032 42.059 -0.103 0.000 1.249 77 L HN 0.385 nan 8.230 nan 0.000 0.409 78 V N 6.547 126.183 119.914 -0.463 0.000 2.483 78 V HA 0.551 4.679 4.120 0.013 0.000 0.297 78 V C 0.029 175.991 176.094 -0.220 0.000 1.027 78 V CA -0.455 61.575 62.300 -0.449 0.000 0.855 78 V CB 1.506 32.796 31.823 -0.887 0.000 0.995 78 V HN 0.776 nan 8.190 nan 0.000 0.424 79 I N 3.076 123.588 120.570 -0.097 0.000 2.910 79 I HA 0.939 5.116 4.170 0.013 0.000 0.310 79 I C -0.977 175.181 176.117 0.069 0.000 1.043 79 I CA -1.012 60.264 61.300 -0.040 0.000 1.053 79 I CB 2.403 40.334 38.000 -0.114 0.000 1.242 79 I HN 0.695 nan 8.210 nan 0.000 0.452 80 Y N 1.177 121.453 120.300 -0.039 0.000 2.597 80 Y HA 0.972 5.529 4.550 0.012 0.000 0.340 80 Y C -0.313 175.574 175.900 -0.022 0.000 1.097 80 Y CA -0.330 57.753 58.100 -0.028 0.000 1.037 80 Y CB 1.356 39.816 38.460 0.000 0.000 1.305 80 Y HN 1.114 nan 8.280 nan 0.000 0.463 81 G N 0.490 109.333 108.800 0.073 0.000 2.368 81 G HA2 0.397 4.364 3.960 0.013 0.000 0.269 81 G HA3 0.397 4.364 3.960 0.013 0.000 0.269 81 G C -1.212 173.682 174.900 -0.010 0.000 1.291 81 G CA -0.520 44.580 45.100 -0.001 0.000 0.903 81 G HN 1.355 nan 8.290 nan 0.000 0.483 82 S N -0.576 115.103 115.700 -0.036 0.000 2.584 82 S HA 0.369 4.847 4.470 0.013 0.000 0.270 82 S C 1.617 176.169 174.600 -0.079 0.000 1.346 82 S CA 0.298 58.468 58.200 -0.049 0.000 1.018 82 S CB 1.444 64.627 63.200 -0.030 0.000 0.899 82 S HN 1.365 nan 8.310 nan 0.000 0.542 83 V N 2.856 122.713 119.914 -0.095 0.000 2.287 83 V HA -0.102 4.026 4.120 0.013 0.000 0.248 83 V C 2.772 178.822 176.094 -0.073 0.000 1.053 83 V CA 2.388 64.627 62.300 -0.101 0.000 1.027 83 V CB -1.846 29.923 31.823 -0.090 0.000 0.646 83 V HN 1.065 nan 8.190 nan 0.000 0.447 84 G N -0.593 108.175 108.800 -0.054 0.000 2.418 84 G HA2 -0.177 3.791 3.960 0.013 0.000 0.217 84 G HA3 -0.177 3.791 3.960 0.013 0.000 0.217 84 G C 1.752 176.616 174.900 -0.061 0.000 1.158 84 G CA 1.034 46.104 45.100 -0.049 0.000 0.771 84 G HN 0.617 nan 8.290 nan 0.000 0.545 85 A N 0.107 122.885 122.820 -0.069 0.000 1.898 85 A HA 0.119 4.447 4.320 0.013 0.000 0.216 85 A C 2.592 180.117 177.584 -0.098 0.000 1.181 85 A CA 1.744 53.728 52.037 -0.087 0.000 0.620 85 A CB -0.566 18.373 19.000 -0.102 0.000 0.819 85 A HN 0.244 nan 8.150 nan 0.000 0.442 86 V N 0.071 119.927 119.914 -0.097 0.000 2.358 86 V HA -0.263 3.865 4.120 0.013 0.000 0.246 86 V C 2.501 178.542 176.094 -0.088 0.000 1.047 86 V CA 2.258 64.499 62.300 -0.098 0.000 1.035 86 V CB -0.740 31.029 31.823 -0.090 0.000 0.658 86 V HN 0.780 nan 8.190 nan 0.000 0.452 87 E N 0.292 120.443 120.200 -0.082 0.000 2.058 87 E HA -0.326 4.032 4.350 0.013 0.000 0.194 87 E C 2.194 178.755 176.600 -0.065 0.000 0.997 87 E CA 1.854 58.211 56.400 -0.072 0.000 0.801 87 E CB -0.072 29.590 29.700 -0.064 0.000 0.746 87 E HN 0.633 nan 8.360 nan 0.000 0.450 88 E N 0.367 120.528 120.200 -0.065 0.000 2.077 88 E HA -0.153 4.205 4.350 0.013 0.000 0.193 88 E C 1.747 178.306 176.600 -0.069 0.000 0.989 88 E CA 1.579 57.942 56.400 -0.062 0.000 0.800 88 E CB -0.372 29.291 29.700 -0.061 0.000 0.746 88 E HN 0.344 nan 8.360 nan 0.000 0.452 89 A N 0.498 123.268 122.820 -0.083 0.000 1.902 89 A HA -0.123 4.204 4.320 0.013 0.000 0.217 89 A C 2.335 179.871 177.584 -0.081 0.000 1.181 89 A CA 1.447 53.430 52.037 -0.090 0.000 0.623 89 A CB -0.762 18.171 19.000 -0.113 0.000 0.818 89 A HN 0.347 nan 8.150 nan 0.000 0.443 90 L N -0.842 120.336 121.223 -0.075 0.000 2.017 90 L HA -0.169 4.178 4.340 0.013 0.000 0.208 90 L C 2.958 179.795 176.870 -0.055 0.000 1.073 90 L CA 1.590 56.391 54.840 -0.065 0.000 0.745 90 L CB -0.495 41.529 42.059 -0.060 0.000 0.894 90 L HN 0.510 nan 8.230 nan 0.000 0.432 91 S N -0.885 114.784 115.700 -0.052 0.000 2.356 91 S HA -0.205 4.272 4.470 0.013 0.000 0.223 91 S C 2.019 176.592 174.600 -0.044 0.000 1.032 91 S CA 1.221 59.395 58.200 -0.042 0.000 1.005 91 S CB -0.052 63.125 63.200 -0.039 0.000 0.867 91 S HN 0.378 nan 8.310 nan 0.000 0.449 92 Q N 0.286 120.055 119.800 -0.051 0.000 2.167 92 Q HA -0.036 4.311 4.340 0.013 0.000 0.202 92 Q C 2.333 178.296 176.000 -0.061 0.000 0.970 92 Q CA 1.585 57.356 55.803 -0.052 0.000 0.855 92 Q CB -1.119 27.586 28.738 -0.055 0.000 0.911 92 Q HN 0.572 nan 8.270 nan 0.000 0.438 93 T N 0.953 115.464 114.554 -0.071 0.000 2.737 93 T HA -0.079 4.279 4.350 0.013 0.000 0.265 93 T C 2.133 176.777 174.700 -0.093 0.000 1.038 93 T CA 1.273 63.320 62.100 -0.087 0.000 1.144 93 T CB -0.214 68.598 68.868 -0.093 0.000 0.866 93 T HN 0.027 nan 8.240 nan 0.000 0.434 94 V N 2.339 122.210 119.914 -0.072 0.000 2.295 94 V HA -0.187 3.941 4.120 0.013 0.000 0.246 94 V C 2.874 178.940 176.094 -0.047 0.000 1.049 94 V CA 2.077 64.342 62.300 -0.059 0.000 1.024 94 V CB -1.013 30.791 31.823 -0.032 0.000 0.648 94 V HN 0.671 nan 8.190 nan 0.000 0.447 95 S N 0.955 116.632 115.700 -0.038 0.000 2.368 95 S HA -0.112 4.366 4.470 0.013 0.000 0.225 95 S C 2.112 176.694 174.600 -0.031 0.000 1.030 95 S CA 1.486 59.670 58.200 -0.026 0.000 0.999 95 S CB -1.002 62.184 63.200 -0.024 0.000 0.844 95 S HN 0.541 nan 8.310 nan 0.000 0.459 96 G N 1.912 110.683 108.800 -0.049 0.000 2.418 96 G HA2 -0.021 3.946 3.960 0.013 0.000 0.217 96 G HA3 -0.021 3.946 3.960 0.013 0.000 0.217 96 G C 1.475 176.336 174.900 -0.065 0.000 1.158 96 G CA 0.857 45.925 45.100 -0.053 0.000 0.771 96 G HN 0.507 nan 8.290 nan 0.000 0.545 97 L N 0.786 121.939 121.223 -0.117 0.000 2.083 97 L HA -0.007 4.341 4.340 0.013 0.000 0.209 97 L C 3.138 180.009 176.870 0.001 0.000 1.083 97 L CA 0.987 55.714 54.840 -0.188 0.000 0.752 97 L CB -0.582 41.207 42.059 -0.450 0.000 0.899 97 L HN 0.332 nan 8.230 nan 0.000 0.433 98 G N -0.364 108.450 108.800 0.023 0.000 2.404 98 G HA2 -0.267 3.700 3.960 0.013 0.000 0.215 98 G HA3 -0.267 3.700 3.960 0.013 0.000 0.215 98 G C 1.755 176.685 174.900 0.051 0.000 1.174 98 G CA 0.660 45.800 45.100 0.067 0.000 0.780 98 G HN 0.255 nan 8.290 nan 0.000 0.537 99 R N -0.216 120.297 120.500 0.021 0.000 2.062 99 R HA 0.163 4.511 4.340 0.013 0.000 0.229 99 R C 2.502 178.815 176.300 0.021 0.000 1.128 99 R CA 0.843 56.952 56.100 0.015 0.000 0.960 99 R CB -0.290 30.010 30.300 0.000 0.000 0.855 99 R HN 0.377 nan 8.270 nan 0.000 0.432 100 L N -0.042 121.192 121.223 0.019 0.000 2.179 100 L HA -0.005 4.343 4.340 0.013 0.000 0.208 100 L C 1.532 178.435 176.870 0.055 0.000 1.096 100 L CA 0.819 55.673 54.840 0.023 0.000 0.779 100 L CB 0.157 42.218 42.059 0.003 0.000 0.922 100 L HN 0.224 nan 8.230 nan 0.000 0.443 101 L N -1.441 119.846 121.223 0.107 0.000 3.259 101 L HA 0.211 4.559 4.340 0.013 0.000 0.292 101 L C 0.230 177.215 176.870 0.191 0.000 1.219 101 L CA -0.203 54.748 54.840 0.185 0.000 1.035 101 L CB 0.339 42.600 42.059 0.337 0.000 1.424 101 L HN 0.168 nan 8.230 nan 0.000 0.603 102 N N 0.370 119.154 118.700 0.141 0.000 2.721 102 N HA -0.283 4.465 4.740 0.013 0.000 0.249 102 N C -0.361 175.198 175.510 0.083 0.000 1.072 102 N CA 0.524 53.625 53.050 0.084 0.000 0.710 102 N CB -1.481 37.020 38.487 0.023 0.000 0.993 102 N HN 0.325 nan 8.380 nan 0.000 0.547 103 Y N 0.088 120.382 120.300 -0.010 0.000 2.480 103 Y HA 0.043 4.600 4.550 0.011 0.000 0.338 103 Y C 1.503 177.398 175.900 -0.010 0.000 1.220 103 Y CA 0.288 58.382 58.100 -0.010 0.000 1.430 103 Y CB 0.621 39.076 38.460 -0.010 0.000 1.311 103 Y HN 0.028 nan 8.280 nan 0.000 0.575 104 T N 5.630 120.220 114.554 0.059 0.000 2.834 104 T HA 0.262 4.620 4.350 0.013 0.000 0.298 104 T C 0.014 174.773 174.700 0.098 0.000 0.966 104 T CA -0.260 61.870 62.100 0.050 0.000 1.141 104 T CB -0.175 68.695 68.868 0.003 0.000 0.905 104 T HN 0.333 nan 8.240 nan 0.000 0.535 105 L N 2.788 124.053 121.223 0.071 0.000 2.365 105 L HA 0.731 5.079 4.340 0.013 0.000 0.267 105 L C 0.635 177.531 176.870 0.042 0.000 1.033 105 L CA -1.148 53.730 54.840 0.063 0.000 0.802 105 L CB 1.210 43.296 42.059 0.045 0.000 1.267 105 L HN 0.765 nan 8.230 nan 0.000 0.457 106 C N -2.232 117.089 119.300 0.035 0.000 2.822 106 C HA 0.635 5.102 4.460 0.013 0.000 0.341 106 C C -0.234 174.770 174.990 0.023 0.000 1.301 106 C CA -1.028 58.007 59.018 0.029 0.000 1.706 106 C CB 1.582 29.341 27.740 0.032 0.000 2.178 106 C HN 0.666 nan 8.230 nan 0.000 0.481 107 E N 0.578 120.792 120.200 0.023 0.000 2.366 107 E HA 0.294 4.652 4.350 0.013 0.000 0.266 107 E C -0.496 176.121 176.600 0.027 0.000 1.051 107 E CA -0.176 56.237 56.400 0.021 0.000 0.884 107 E CB 0.837 30.551 29.700 0.022 0.000 1.006 107 E HN 0.684 nan 8.360 nan 0.000 0.417 108 M N 1.904 121.516 119.600 0.019 0.000 2.188 108 M HA 0.060 4.548 4.480 0.013 0.000 0.354 108 M C -0.163 176.157 176.300 0.033 0.000 1.342 108 M CA 0.228 55.539 55.300 0.017 0.000 1.117 108 M CB 0.425 33.022 32.600 -0.005 0.000 1.670 108 M HN 0.464 nan 8.290 nan 0.000 0.466 109 T N 1.902 116.499 114.554 0.070 0.000 2.942 109 T HA 0.768 5.126 4.350 0.013 0.000 0.289 109 T C -0.811 173.889 174.700 0.000 0.000 1.044 109 T CA -1.104 61.066 62.100 0.116 0.000 1.023 109 T CB 1.922 70.946 68.868 0.260 0.000 1.123 109 T HN 0.675 nan 8.240 nan 0.000 0.512 110 K N 0.365 120.749 120.400 -0.026 0.000 2.498 110 K HA 0.545 4.872 4.320 0.013 0.000 0.254 110 K C -1.413 175.145 176.600 -0.070 0.000 0.933 110 K CA -0.650 55.520 56.287 -0.195 0.000 0.806 110 K CB 2.176 34.610 32.500 -0.110 0.000 1.301 110 K HN 0.671 nan 8.250 nan 0.000 0.432 111 S N 4.030 119.637 115.700 -0.155 0.000 2.448 111 S HA 0.369 4.847 4.470 0.013 0.000 0.320 111 S C 0.046 174.634 174.600 -0.020 0.000 1.071 111 S CA -0.792 57.416 58.200 0.013 0.000 1.113 111 S CB 0.328 63.596 63.200 0.114 0.000 0.972 111 S HN 0.430 nan 8.310 nan 0.000 0.465 112 L N 2.795 124.019 121.223 0.001 0.000 2.476 112 L HA 0.214 4.562 4.340 0.013 0.000 0.264 112 L C 1.274 178.139 176.870 -0.007 0.000 1.224 112 L CA -0.549 54.283 54.840 -0.012 0.000 0.821 112 L CB 0.201 42.255 42.059 -0.008 0.000 1.101 112 L HN 0.652 nan 8.230 nan 0.000 0.488 113 E N 0.234 120.402 120.200 -0.053 0.000 2.408 113 E HA 0.164 4.521 4.350 0.013 0.000 0.259 113 E C -0.583 175.925 176.600 -0.153 0.000 1.110 113 E CA -0.557 55.777 56.400 -0.109 0.000 0.929 113 E CB 0.378 29.936 29.700 -0.236 0.000 0.971 113 E HN 0.680 nan 8.360 nan 0.000 0.438 114 H N 0.000 119.089 119.070 0.031 0.000 2.539 114 H HA 0.000 4.563 4.556 0.012 0.000 0.296 114 H CA 0.000 56.058 56.048 0.017 0.000 1.023 114 H CB 0.000 29.765 29.762 0.004 0.000 1.292 114 H HN 0.000 nan 8.280 nan 0.000 0.496