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 1wpt_1_A DATA FIRST_RESID 5 DATA SEQUENCE KERRIGRLSV LLLLNEAEES TQVEELERDG WKVCLGKVGS MDAHKVIAAI DATA SEQUENCE ETASKKSGVI QSEGYRESHA LYHATMEALH GVTRGEMLLG SLLRTVGLRF DATA SEQUENCE AVLRGNPYES EAEGDWIAVS LYGTIGAPIK GLEHETFGVG INHI 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.608 176.600 0.013 0.000 0.988 5 K CA 0.000 56.296 56.287 0.015 0.000 0.838 5 K CB 0.000 32.514 32.500 0.023 0.000 1.064 6 E N 1.811 122.027 120.200 0.027 0.000 4.017 6 E HA 0.164 4.514 4.350 0.000 0.000 0.205 6 E C -0.797 175.835 176.600 0.053 0.000 1.054 6 E CA -0.195 56.222 56.400 0.027 0.000 1.398 6 E CB 0.398 30.109 29.700 0.018 0.000 1.164 6 E HN 0.495 nan 8.360 nan 0.000 0.445 7 R N 1.745 122.292 120.500 0.077 0.000 2.825 7 R HA 0.250 4.590 4.340 0.000 0.000 0.261 7 R C -0.325 176.058 176.300 0.137 0.000 1.341 7 R CA -0.538 55.652 56.100 0.149 0.000 1.353 7 R CB 0.358 30.761 30.300 0.171 0.000 1.191 7 R HN -0.112 nan 8.270 nan 0.000 0.590 8 R N 3.161 123.707 120.500 0.077 0.000 2.609 8 R HA -0.001 4.339 4.340 0.000 0.000 0.271 8 R C 1.230 177.523 176.300 -0.010 0.000 1.403 8 R CA -0.008 56.104 56.100 0.021 0.000 1.138 8 R CB -0.235 30.063 30.300 -0.003 0.000 1.142 8 R HN 0.631 nan 8.270 nan 0.000 0.559 9 I N 1.268 121.838 120.570 -0.001 0.000 2.335 9 I HA -0.221 3.949 4.170 0.000 0.000 0.251 9 I C 1.677 177.707 176.117 -0.145 0.000 1.129 9 I CA 1.664 62.876 61.300 -0.147 0.000 1.402 9 I CB 0.071 38.064 38.000 -0.012 0.000 1.069 9 I HN 0.588 nan 8.210 nan 0.000 0.424 10 G N 0.354 109.122 108.800 -0.053 0.000 2.404 10 G HA2 -0.242 3.718 3.960 0.000 0.000 0.214 10 G HA3 -0.242 3.718 3.960 0.000 0.000 0.214 10 G C 1.741 176.612 174.900 -0.048 0.000 1.189 10 G CA 0.599 45.682 45.100 -0.029 0.000 0.789 10 G HN 0.331 nan 8.290 nan 0.000 0.533 11 R N -0.033 120.439 120.500 -0.047 0.000 2.096 11 R HA -0.033 4.307 4.340 0.000 0.000 0.240 11 R C 2.597 178.853 176.300 -0.074 0.000 1.139 11 R CA 1.343 57.413 56.100 -0.049 0.000 0.952 11 R CB -0.433 29.844 30.300 -0.039 0.000 0.854 11 R HN 0.383 nan 8.270 nan 0.000 0.436 12 L N 0.488 121.644 121.223 -0.111 0.000 1.970 12 L HA -0.245 4.095 4.340 0.000 0.000 0.212 12 L C 2.758 179.531 176.870 -0.161 0.000 1.071 12 L CA 1.953 56.696 54.840 -0.163 0.000 0.751 12 L CB -0.694 41.188 42.059 -0.295 0.000 0.889 12 L HN 0.407 nan 8.230 nan 0.000 0.432 13 S N -0.783 114.815 115.700 -0.171 0.000 2.387 13 S HA -0.167 4.303 4.470 0.000 0.000 0.230 13 S C 1.861 176.430 174.600 -0.052 0.000 1.035 13 S CA 1.512 59.643 58.200 -0.116 0.000 1.014 13 S CB -0.927 62.223 63.200 -0.083 0.000 0.836 13 S HN 0.202 nan 8.310 nan 0.000 0.466 14 V N 1.951 121.842 119.914 -0.037 0.000 2.379 14 V HA -0.018 4.102 4.120 0.000 0.000 0.245 14 V C 2.548 178.618 176.094 -0.040 0.000 1.044 14 V CA 1.506 63.800 62.300 -0.011 0.000 1.036 14 V CB -0.818 31.002 31.823 -0.004 0.000 0.664 14 V HN 0.455 nan 8.190 nan 0.000 0.453 15 L N -0.602 120.585 121.223 -0.059 0.000 2.131 15 L HA -0.172 4.168 4.340 0.000 0.000 0.210 15 L C 2.419 179.252 176.870 -0.062 0.000 1.092 15 L CA 1.187 55.989 54.840 -0.064 0.000 0.759 15 L CB -0.486 41.536 42.059 -0.062 0.000 0.903 15 L HN 0.354 nan 8.230 nan 0.000 0.435 16 L N -0.466 120.718 121.223 -0.066 0.000 2.093 16 L HA -0.174 4.166 4.340 0.000 0.000 0.208 16 L C 2.234 179.074 176.870 -0.049 0.000 1.085 16 L CA 1.447 56.250 54.840 -0.061 0.000 0.755 16 L CB -0.314 41.700 42.059 -0.075 0.000 0.904 16 L HN 0.087 nan 8.230 nan 0.000 0.435 17 L N -1.365 119.835 121.223 -0.039 0.000 2.141 17 L HA -0.135 4.205 4.340 0.000 0.000 0.209 17 L C 1.955 178.789 176.870 -0.059 0.000 1.094 17 L CA 1.501 56.328 54.840 -0.022 0.000 0.763 17 L CB -0.325 41.748 42.059 0.023 0.000 0.908 17 L HN 0.239 nan 8.230 nan 0.000 0.437 18 L N -1.295 119.870 121.223 -0.096 0.000 2.298 18 L HA 0.116 4.456 4.340 0.000 0.000 0.209 18 L C 0.579 177.398 176.870 -0.085 0.000 1.084 18 L CA 0.566 55.319 54.840 -0.145 0.000 0.816 18 L CB -1.058 40.903 42.059 -0.163 0.000 0.967 18 L HN 0.184 nan 8.230 nan 0.000 0.460 19 N N 1.027 119.689 118.700 -0.063 0.000 2.671 19 N HA 0.006 4.746 4.740 0.000 0.000 0.274 19 N C 0.870 176.360 175.510 -0.034 0.000 1.188 19 N CA 0.218 53.241 53.050 -0.044 0.000 1.065 19 N CB 0.035 38.498 38.487 -0.041 0.000 1.415 19 N HN 0.259 nan 8.380 nan 0.000 0.511 20 E N 0.536 120.720 120.200 -0.027 0.000 2.489 20 E HA 0.074 4.424 4.350 0.000 0.000 0.193 20 E C 1.430 178.021 176.600 -0.014 0.000 1.057 20 E CA -0.202 56.188 56.400 -0.017 0.000 0.866 20 E CB 0.288 29.985 29.700 -0.004 0.000 0.916 20 E HN 0.603 nan 8.360 nan 0.000 0.500 21 A N 1.454 124.265 122.820 -0.016 0.000 1.852 21 A HA -0.198 4.122 4.320 0.000 0.000 0.217 21 A C 1.489 179.066 177.584 -0.011 0.000 1.215 21 A CA 1.540 53.570 52.037 -0.012 0.000 0.641 21 A CB -0.026 18.966 19.000 -0.013 0.000 0.838 21 A HN 0.105 nan 8.150 nan 0.000 0.450 22 E N -1.126 119.067 120.200 -0.013 0.000 3.935 22 E HA 0.198 4.549 4.350 0.000 0.000 0.226 22 E C 0.719 177.311 176.600 -0.013 0.000 1.220 22 E CA 0.315 56.709 56.400 -0.011 0.000 1.226 22 E CB 0.230 29.925 29.700 -0.008 0.000 1.237 22 E HN 0.678 nan 8.360 nan 0.000 0.417 23 E N -0.753 119.436 120.200 -0.018 0.000 2.209 23 E HA -0.181 4.169 4.350 0.000 0.000 0.196 23 E C 1.057 177.647 176.600 -0.016 0.000 0.993 23 E CA 1.295 57.682 56.400 -0.022 0.000 0.819 23 E CB 0.012 29.694 29.700 -0.030 0.000 0.745 23 E HN 0.140 nan 8.360 nan 0.000 0.477 24 S N 1.099 116.791 115.700 -0.012 0.000 2.370 24 S HA -0.194 4.276 4.470 0.000 0.000 0.226 24 S C 2.270 176.870 174.600 -0.001 0.000 1.033 24 S CA 2.030 60.226 58.200 -0.007 0.000 1.011 24 S CB -0.613 62.584 63.200 -0.006 0.000 0.852 24 S HN 0.676 nan 8.310 nan 0.000 0.457 25 T N 0.073 114.627 114.554 -0.001 0.000 2.942 25 T HA 0.036 4.386 4.350 0.000 0.000 0.265 25 T C 1.763 176.466 174.700 0.006 0.000 1.062 25 T CA 0.651 62.753 62.100 0.004 0.000 1.139 25 T CB -0.336 68.533 68.868 0.002 0.000 0.883 25 T HN 0.317 nan 8.240 nan 0.000 0.468 26 Q N 0.611 120.411 119.800 -0.000 0.000 2.050 26 Q HA -0.048 4.292 4.340 0.000 0.000 0.202 26 Q C 2.601 178.605 176.000 0.007 0.000 0.980 26 Q CA 1.567 57.370 55.803 -0.001 0.000 0.840 26 Q CB -0.484 28.244 28.738 -0.016 0.000 0.898 26 Q HN 0.426 nan 8.270 nan 0.000 0.424 27 V N 1.315 121.231 119.914 0.003 0.000 2.380 27 V HA -0.292 3.828 4.120 0.000 0.000 0.251 27 V C 1.884 178.001 176.094 0.038 0.000 1.063 27 V CA 2.032 64.341 62.300 0.014 0.000 1.055 27 V CB -0.504 31.324 31.823 0.009 0.000 0.657 27 V HN 0.373 nan 8.190 nan 0.000 0.455 28 E N -0.328 119.892 120.200 0.033 0.000 2.046 28 E HA -0.221 4.129 4.350 0.000 0.000 0.190 28 E C 2.266 178.898 176.600 0.053 0.000 0.982 28 E CA 1.051 57.475 56.400 0.040 0.000 0.800 28 E CB -0.122 29.595 29.700 0.028 0.000 0.756 28 E HN 0.688 nan 8.360 nan 0.000 0.449 29 E N 1.001 121.229 120.200 0.046 0.000 2.086 29 E HA -0.236 4.114 4.350 0.000 0.000 0.200 29 E C 2.043 178.701 176.600 0.097 0.000 1.012 29 E CA 1.250 57.683 56.400 0.056 0.000 0.812 29 E CB -0.030 29.695 29.700 0.042 0.000 0.743 29 E HN 0.184 nan 8.360 nan 0.000 0.453 30 L N 0.024 121.317 121.223 0.116 0.000 2.156 30 L HA -0.085 4.255 4.340 0.000 0.000 0.208 30 L C 2.509 179.548 176.870 0.281 0.000 1.095 30 L CA 0.877 55.855 54.840 0.230 0.000 0.770 30 L CB -0.336 41.789 42.059 0.110 0.000 0.914 30 L HN 0.180 nan 8.230 nan 0.000 0.439 31 E N 0.492 120.792 120.200 0.166 0.000 2.085 31 E HA -0.210 4.140 4.350 0.000 0.000 0.194 31 E C 2.250 178.913 176.600 0.105 0.000 0.994 31 E CA 1.171 57.657 56.400 0.143 0.000 0.801 31 E CB 0.101 29.854 29.700 0.088 0.000 0.743 31 E HN 0.401 nan 8.360 nan 0.000 0.453 32 R N 0.446 120.993 120.500 0.078 0.000 2.235 32 R HA -0.026 4.314 4.340 0.000 0.000 0.213 32 R C 0.303 176.615 176.300 0.020 0.000 1.059 32 R CA 0.613 56.737 56.100 0.040 0.000 0.997 32 R CB 0.127 30.447 30.300 0.033 0.000 0.884 32 R HN 0.077 nan 8.270 nan 0.000 0.462 33 D N 0.867 121.297 120.400 0.050 0.000 3.072 33 D HA 0.106 4.746 4.640 0.000 0.000 0.250 33 D C 0.448 176.610 176.300 -0.230 0.000 1.304 33 D CA 0.132 54.117 54.000 -0.025 0.000 0.861 33 D CB 0.492 41.339 40.800 0.079 0.000 1.062 33 D HN 0.329 nan 8.370 nan 0.000 0.481 34 G N 0.914 109.600 108.800 -0.190 0.000 2.323 34 G HA2 -0.281 3.680 3.960 0.000 0.000 0.292 34 G HA3 -0.281 3.680 3.960 0.000 0.000 0.292 34 G C -0.373 174.292 174.900 -0.392 0.000 1.040 34 G CA -0.121 44.798 45.100 -0.301 0.000 0.942 34 G HN 0.385 nan 8.290 nan 0.000 0.506 35 W N -1.004 120.296 121.300 0.000 0.000 2.844 35 W HA 0.631 5.291 4.660 0.000 0.000 0.340 35 W C 0.294 176.822 176.519 0.015 0.000 1.093 35 W CA -1.275 56.075 57.345 0.008 0.000 1.212 35 W CB 1.673 31.139 29.460 0.009 0.000 1.422 35 W HN -0.061 nan 8.180 nan 0.000 0.515 36 K N 2.680 123.297 120.400 0.360 0.000 2.389 36 K HA 0.486 4.806 4.320 0.000 0.000 0.261 36 K C -0.807 175.888 176.600 0.159 0.000 1.014 36 K CA -0.556 55.851 56.287 0.199 0.000 0.920 36 K CB 1.547 34.140 32.500 0.155 0.000 1.149 36 K HN 0.181 nan 8.250 nan 0.000 0.444 37 V N 1.935 121.918 119.914 0.115 0.000 2.713 37 V HA 0.433 4.553 4.120 0.000 0.000 0.307 37 V C -0.310 175.824 176.094 0.066 0.000 1.052 37 V CA -0.820 61.519 62.300 0.065 0.000 0.967 37 V CB 1.679 33.524 31.823 0.038 0.000 1.019 37 V HN 0.912 nan 8.190 nan 0.000 0.459 38 C N 5.171 124.510 119.300 0.064 0.000 2.947 38 C HA 0.620 5.080 4.460 0.000 0.000 0.401 38 C C -1.222 173.811 174.990 0.072 0.000 1.019 38 C CA -0.508 58.565 59.018 0.092 0.000 1.230 38 C CB -0.144 27.688 27.740 0.153 0.000 1.644 38 C HN 0.882 nan 8.230 nan 0.000 0.523 39 L N 5.542 126.743 121.223 -0.037 0.000 2.346 39 L HA 0.943 5.283 4.340 0.000 0.000 0.274 39 L C 0.654 177.212 176.870 -0.520 0.000 1.007 39 L CA 0.103 54.807 54.840 -0.226 0.000 0.818 39 L CB 2.072 44.032 42.059 -0.165 0.000 1.284 39 L HN 0.926 nan 8.230 nan 0.000 0.424 40 G N 1.452 109.475 108.800 -1.295 0.000 2.608 40 G HA2 0.555 4.515 3.960 0.000 0.000 0.291 40 G HA3 0.555 4.515 3.960 0.000 0.000 0.291 40 G C -2.139 171.973 174.900 -1.314 0.000 1.425 40 G CA -0.492 43.672 45.100 -1.559 0.000 0.787 40 G HN 0.399 nan 8.290 nan 0.000 0.484 41 K N -0.431 119.688 120.400 -0.470 0.000 2.501 41 K HA 0.658 4.978 4.320 0.000 0.000 0.252 41 K C -1.304 175.376 176.600 0.133 0.000 0.934 41 K CA -0.608 55.613 56.287 -0.110 0.000 0.797 41 K CB 2.610 35.047 32.500 -0.105 0.000 1.270 41 K HN 0.460 nan 8.250 nan 0.000 0.431 42 V N 1.007 121.023 119.914 0.169 0.000 2.656 42 V HA 0.485 4.605 4.120 0.000 0.000 0.307 42 V C 0.674 176.797 176.094 0.047 0.000 1.051 42 V CA -0.939 61.438 62.300 0.128 0.000 0.893 42 V CB 1.763 33.670 31.823 0.140 0.000 0.999 42 V HN 0.946 nan 8.190 nan 0.000 0.426 43 G N 1.268 110.082 108.800 0.024 0.000 3.496 43 G HA2 0.442 4.402 3.960 0.000 0.000 0.273 43 G HA3 0.442 4.402 3.960 0.000 0.000 0.273 43 G C 0.194 175.087 174.900 -0.012 0.000 1.279 43 G CA 0.549 45.647 45.100 -0.003 0.000 1.041 43 G HN 0.772 nan 8.290 nan 0.000 0.539 44 S N -0.908 114.786 115.700 -0.010 0.000 2.596 44 S HA 0.584 5.054 4.470 0.000 0.000 0.270 44 S C -0.092 174.490 174.600 -0.030 0.000 1.155 44 S CA -0.687 57.499 58.200 -0.023 0.000 0.827 44 S CB 1.441 64.629 63.200 -0.020 0.000 1.130 44 S HN 0.036 nan 8.310 nan 0.000 0.467 45 M N 2.043 121.617 119.600 -0.043 0.000 2.603 45 M HA 0.258 4.738 4.480 0.000 0.000 0.380 45 M C -0.677 175.584 176.300 -0.065 0.000 1.158 45 M CA -0.187 55.081 55.300 -0.053 0.000 0.921 45 M CB 0.350 32.915 32.600 -0.058 0.000 1.417 45 M HN 0.685 nan 8.290 nan 0.000 0.523 46 D N 0.534 120.898 120.400 -0.061 0.000 2.348 46 D HA 0.345 4.985 4.640 0.000 0.000 0.253 46 D C 1.173 177.432 176.300 -0.069 0.000 1.161 46 D CA 0.212 54.167 54.000 -0.075 0.000 0.876 46 D CB 1.405 42.164 40.800 -0.067 0.000 1.160 46 D HN 0.280 nan 8.370 nan 0.000 0.459 47 A N 4.229 126.998 122.820 -0.085 0.000 1.881 47 A HA -0.325 3.995 4.320 0.000 0.000 0.219 47 A C 1.894 179.485 177.584 0.012 0.000 1.215 47 A CA 1.922 53.924 52.037 -0.058 0.000 0.648 47 A CB -1.227 17.740 19.000 -0.055 0.000 0.832 47 A HN 0.925 nan 8.150 nan 0.000 0.455 48 H N -0.658 118.338 119.070 -0.124 0.000 2.319 48 H HA -0.151 4.405 4.556 0.000 0.000 0.297 48 H C 2.279 177.532 175.328 -0.124 0.000 1.097 48 H CA 1.609 57.580 56.048 -0.128 0.000 1.285 48 H CB -0.043 29.665 29.762 -0.090 0.000 1.368 48 H HN 0.516 nan 8.280 nan 0.000 0.495 49 K N 0.313 120.735 120.400 0.037 0.000 2.026 49 K HA -0.101 4.219 4.320 0.000 0.000 0.208 49 K C 2.317 178.880 176.600 -0.062 0.000 1.048 49 K CA 1.228 57.507 56.287 -0.014 0.000 0.929 49 K CB -0.078 32.416 32.500 -0.011 0.000 0.713 49 K HN 0.029 nan 8.250 nan 0.000 0.439 50 V N 1.924 121.789 119.914 -0.081 0.000 2.332 50 V HA -0.265 3.855 4.120 0.000 0.000 0.248 50 V C 2.189 178.150 176.094 -0.222 0.000 1.055 50 V CA 1.716 63.933 62.300 -0.138 0.000 1.038 50 V CB -0.447 31.303 31.823 -0.122 0.000 0.651 50 V HN 0.280 nan 8.190 nan 0.000 0.450 51 I N 0.357 120.797 120.570 -0.217 0.000 2.179 51 I HA -0.238 3.932 4.170 0.000 0.000 0.242 51 I C 2.708 178.680 176.117 -0.241 0.000 1.088 51 I CA 1.514 62.632 61.300 -0.302 0.000 1.357 51 I CB -0.670 37.060 38.000 -0.451 0.000 1.051 51 I HN 0.291 nan 8.210 nan 0.000 0.409 52 A N 0.865 123.578 122.820 -0.178 0.000 1.883 52 A HA -0.212 4.108 4.320 0.000 0.000 0.217 52 A C 2.550 180.081 177.584 -0.088 0.000 1.186 52 A CA 2.110 54.084 52.037 -0.105 0.000 0.624 52 A CB -0.929 18.028 19.000 -0.071 0.000 0.822 52 A HN 0.447 nan 8.150 nan 0.000 0.444 53 A N -0.194 122.559 122.820 -0.111 0.000 1.877 53 A HA -0.078 4.242 4.320 0.000 0.000 0.216 53 A C 2.162 179.623 177.584 -0.206 0.000 1.186 53 A CA 1.555 53.538 52.037 -0.090 0.000 0.620 53 A CB -0.603 18.369 19.000 -0.047 0.000 0.822 53 A HN 0.501 nan 8.150 nan 0.000 0.443 54 I N -0.661 119.641 120.570 -0.447 0.000 2.179 54 I HA -0.258 3.912 4.170 0.000 0.000 0.242 54 I C 2.608 178.614 176.117 -0.184 0.000 1.088 54 I CA 1.791 62.748 61.300 -0.572 0.000 1.357 54 I CB -0.407 37.224 38.000 -0.614 0.000 1.051 54 I HN 0.591 nan 8.210 nan 0.000 0.409 55 E N 0.853 120.998 120.200 -0.091 0.000 2.033 55 E HA -0.255 4.095 4.350 0.000 0.000 0.199 55 E C 2.040 178.655 176.600 0.025 0.000 1.011 55 E CA 2.504 58.921 56.400 0.027 0.000 0.815 55 E CB -0.052 29.710 29.700 0.105 0.000 0.755 55 E HN 0.384 nan 8.360 nan 0.000 0.451 56 T N 0.846 115.409 114.554 0.016 0.000 2.607 56 T HA -0.215 4.135 4.350 0.000 0.000 0.267 56 T C 1.922 176.657 174.700 0.058 0.000 1.049 56 T CA 1.907 64.028 62.100 0.035 0.000 1.162 56 T CB -0.584 68.304 68.868 0.034 0.000 0.863 56 T HN 0.412 nan 8.240 nan 0.000 0.424 57 A N 0.900 123.772 122.820 0.088 0.000 2.125 57 A HA -0.054 4.266 4.320 0.000 0.000 0.219 57 A C 2.510 180.172 177.584 0.131 0.000 1.156 57 A CA 1.684 53.810 52.037 0.149 0.000 0.671 57 A CB -0.606 18.584 19.000 0.316 0.000 0.794 57 A HN 0.441 nan 8.150 nan 0.000 0.459 58 S N -0.571 115.182 115.700 0.089 0.000 2.388 58 S HA -0.034 4.436 4.470 0.000 0.000 0.223 58 S C 1.898 176.535 174.600 0.061 0.000 1.034 58 S CA 1.187 59.434 58.200 0.078 0.000 0.963 58 S CB -0.068 63.164 63.200 0.053 0.000 0.827 58 S HN 0.667 nan 8.310 nan 0.000 0.481 59 K N 1.675 122.105 120.400 0.049 0.000 2.031 59 K HA 0.014 4.334 4.320 0.000 0.000 0.205 59 K C 2.472 179.096 176.600 0.041 0.000 1.049 59 K CA 1.372 57.682 56.287 0.038 0.000 0.939 59 K CB -0.281 32.238 32.500 0.031 0.000 0.717 59 K HN 0.288 nan 8.250 nan 0.000 0.438 60 K N 1.217 121.645 120.400 0.047 0.000 2.519 60 K HA -0.065 4.255 4.320 0.000 0.000 0.196 60 K C 1.671 178.299 176.600 0.047 0.000 1.041 60 K CA 1.717 58.031 56.287 0.044 0.000 0.954 60 K CB -0.638 31.890 32.500 0.048 0.000 0.774 60 K HN 0.383 nan 8.250 nan 0.000 0.480 61 S N -2.900 112.833 115.700 0.055 0.000 2.559 61 S HA 0.411 4.881 4.470 0.000 0.000 0.226 61 S C 1.678 176.310 174.600 0.053 0.000 1.000 61 S CA 0.653 58.887 58.200 0.057 0.000 0.948 61 S CB 0.233 63.476 63.200 0.072 0.000 0.870 61 S HN 1.448 nan 8.310 nan 0.000 0.497 62 G N 1.165 109.993 108.800 0.047 0.000 2.168 62 G HA2 -0.315 3.645 3.960 0.000 0.000 0.263 62 G HA3 -0.315 3.645 3.960 0.000 0.000 0.263 62 G C 0.725 175.655 174.900 0.051 0.000 0.977 62 G CA 0.366 45.492 45.100 0.043 0.000 0.659 62 G HN 0.641 nan 8.290 nan 0.000 0.533 63 V N -0.177 119.773 119.914 0.061 0.000 2.809 63 V HA 0.186 4.306 4.120 0.000 0.000 0.256 63 V C 1.214 177.341 176.094 0.055 0.000 1.080 63 V CA 1.479 63.822 62.300 0.071 0.000 1.102 63 V CB -0.240 31.633 31.823 0.083 0.000 0.705 63 V HN 0.448 nan 8.190 nan 0.000 0.475 64 I N -0.501 120.093 120.570 0.039 0.000 2.752 64 I HA 0.402 4.572 4.170 0.000 0.000 0.295 64 I C -0.678 175.447 176.117 0.013 0.000 1.219 64 I CA -1.000 60.311 61.300 0.018 0.000 1.030 64 I CB 2.068 40.071 38.000 0.005 0.000 1.259 64 I HN 0.096 nan 8.210 nan 0.000 0.423 65 Q N 2.237 122.040 119.800 0.004 0.000 2.293 65 Q HA 0.349 4.689 4.340 0.000 0.000 0.251 65 Q C 1.269 177.269 176.000 -0.001 0.000 0.930 65 Q CA 0.008 55.814 55.803 0.005 0.000 0.893 65 Q CB 1.018 29.758 28.738 0.003 0.000 1.215 65 Q HN 0.577 nan 8.270 nan 0.000 0.425 66 S N 1.211 116.914 115.700 0.006 0.000 2.399 66 S HA -0.218 4.252 4.470 0.000 0.000 0.235 66 S C 0.241 174.842 174.600 0.001 0.000 1.063 66 S CA 1.757 59.962 58.200 0.007 0.000 1.070 66 S CB -0.071 63.135 63.200 0.011 0.000 0.904 66 S HN 0.518 nan 8.310 nan 0.000 0.456 67 E N -1.283 118.916 120.200 -0.001 0.000 2.277 67 E HA 0.671 5.021 4.350 0.000 0.000 0.266 67 E C -0.199 176.398 176.600 -0.005 0.000 0.901 67 E CA 0.062 56.461 56.400 -0.001 0.000 0.782 67 E CB 2.001 31.704 29.700 0.005 0.000 1.228 67 E HN 0.279 nan 8.360 nan 0.000 0.424 68 G N 1.315 110.115 108.800 0.000 0.000 2.944 68 G HA2 -0.154 3.806 3.960 0.000 0.000 0.471 68 G HA3 -0.154 3.806 3.960 0.000 0.000 0.471 68 G C -0.543 174.357 174.900 0.000 0.000 1.388 68 G CA -0.410 44.695 45.100 0.007 0.000 1.087 68 G HN 0.508 nan 8.290 nan 0.000 0.596 69 Y N 3.449 123.704 120.300 -0.075 0.000 2.181 69 Y HA -0.101 4.449 4.550 0.000 0.000 0.288 69 Y C 2.716 178.565 175.900 -0.085 0.000 1.146 69 Y CA 2.571 60.615 58.100 -0.093 0.000 1.164 69 Y CB -0.092 38.323 38.460 -0.075 0.000 0.982 69 Y HN 0.695 nan 8.280 nan 0.000 0.515 70 R N 0.517 120.884 120.500 -0.221 0.000 2.115 70 R HA -0.252 4.088 4.340 0.000 0.000 0.239 70 R C 2.135 178.256 176.300 -0.298 0.000 1.133 70 R CA 2.654 58.572 56.100 -0.302 0.000 0.935 70 R CB -0.335 29.907 30.300 -0.098 0.000 0.853 70 R HN 0.591 nan 8.270 nan 0.000 0.433 71 E N -0.544 119.533 120.200 -0.206 0.000 2.107 71 E HA -0.095 4.255 4.350 0.000 0.000 0.191 71 E C 2.159 178.613 176.600 -0.242 0.000 0.982 71 E CA 1.213 57.508 56.400 -0.175 0.000 0.809 71 E CB -0.016 29.622 29.700 -0.102 0.000 0.756 71 E HN 0.278 nan 8.360 nan 0.000 0.459 72 S N 0.504 116.006 115.700 -0.330 0.000 2.356 72 S HA -0.219 4.251 4.470 0.000 0.000 0.223 72 S C 1.897 176.077 174.600 -0.701 0.000 1.032 72 S CA 1.602 59.467 58.200 -0.558 0.000 1.005 72 S CB -0.355 62.457 63.200 -0.646 0.000 0.867 72 S HN 0.403 nan 8.310 nan 0.000 0.449 73 H N 1.535 120.184 119.070 -0.702 0.000 2.387 73 H HA 0.002 4.558 4.556 0.000 0.000 0.299 73 H C 1.971 177.148 175.328 -0.251 0.000 1.099 73 H CA 1.653 57.374 56.048 -0.545 0.000 1.315 73 H CB -0.432 28.808 29.762 -0.871 0.000 1.380 73 H HN 0.316 nan 8.280 nan 0.000 0.513 74 A N 0.477 123.111 122.820 -0.310 0.000 1.873 74 A HA -0.070 4.250 4.320 0.000 0.000 0.215 74 A C 2.403 179.902 177.584 -0.141 0.000 1.186 74 A CA 1.355 53.242 52.037 -0.251 0.000 0.616 74 A CB -0.962 17.906 19.000 -0.219 0.000 0.823 74 A HN 0.480 nan 8.150 nan 0.000 0.442 75 L N -1.446 119.727 121.223 -0.084 0.000 2.012 75 L HA -0.175 4.165 4.340 0.000 0.000 0.210 75 L C 2.328 179.275 176.870 0.129 0.000 1.073 75 L CA 1.974 56.830 54.840 0.027 0.000 0.748 75 L CB -0.765 41.327 42.059 0.056 0.000 0.891 75 L HN 0.445 nan 8.230 nan 0.000 0.431 76 Y N -0.691 119.533 120.300 -0.126 0.000 2.128 76 Y HA -0.286 4.264 4.550 0.000 0.000 0.284 76 Y C 2.974 178.832 175.900 -0.070 0.000 1.154 76 Y CA 1.779 59.812 58.100 -0.111 0.000 1.149 76 Y CB -1.199 37.181 38.460 -0.133 0.000 0.976 76 Y HN 0.415 nan 8.280 nan 0.000 0.505 77 H N -0.171 118.847 119.070 -0.087 0.000 2.357 77 H HA -0.041 4.515 4.556 0.000 0.000 0.301 77 H C 2.153 177.458 175.328 -0.038 0.000 1.082 77 H CA 1.417 57.395 56.048 -0.118 0.000 1.342 77 H CB -0.401 29.194 29.762 -0.277 0.000 1.389 77 H HN 0.247 nan 8.280 nan 0.000 0.511 78 A N -0.390 122.479 122.820 0.082 0.000 1.902 78 A HA -0.142 4.178 4.320 0.000 0.000 0.217 78 A C 2.643 180.277 177.584 0.083 0.000 1.181 78 A CA 2.038 54.100 52.037 0.042 0.000 0.623 78 A CB -0.979 18.029 19.000 0.014 0.000 0.818 78 A HN 0.519 nan 8.150 nan 0.000 0.443 79 T N 0.132 114.723 114.554 0.062 0.000 2.674 79 T HA -0.158 4.192 4.350 0.000 0.000 0.265 79 T C 1.977 176.702 174.700 0.041 0.000 1.039 79 T CA 1.667 63.780 62.100 0.022 0.000 1.150 79 T CB -0.272 68.569 68.868 -0.044 0.000 0.864 79 T HN 0.278 nan 8.240 nan 0.000 0.427 80 M N 1.032 120.673 119.600 0.069 0.000 2.149 80 M HA -0.090 4.390 4.480 0.000 0.000 0.261 80 M C 2.311 178.759 176.300 0.248 0.000 1.064 80 M CA 1.413 56.768 55.300 0.092 0.000 1.102 80 M CB -0.981 31.676 32.600 0.096 0.000 1.369 80 M HN 0.414 nan 8.290 nan 0.000 0.408 81 E N 0.023 120.390 120.200 0.278 0.000 2.047 81 E HA -0.135 4.215 4.350 0.000 0.000 0.191 81 E C 1.948 178.684 176.600 0.226 0.000 0.987 81 E CA 1.348 57.918 56.400 0.285 0.000 0.799 81 E CB 0.062 29.878 29.700 0.195 0.000 0.752 81 E HN 0.437 nan 8.360 nan 0.000 0.449 82 A N 0.860 123.770 122.820 0.150 0.000 1.969 82 A HA -0.093 4.227 4.320 0.000 0.000 0.218 82 A C 2.159 179.801 177.584 0.097 0.000 1.169 82 A CA 0.744 52.854 52.037 0.121 0.000 0.635 82 A CB -0.497 18.562 19.000 0.098 0.000 0.810 82 A HN 0.336 nan 8.150 nan 0.000 0.445 83 L N -1.528 119.724 121.223 0.049 0.000 2.201 83 L HA -0.176 4.164 4.340 0.000 0.000 0.212 83 L C 2.358 179.193 176.870 -0.057 0.000 1.105 83 L CA 1.239 56.056 54.840 -0.039 0.000 0.775 83 L CB -0.478 41.506 42.059 -0.125 0.000 0.913 83 L HN 0.511 nan 8.230 nan 0.000 0.440 84 H N -1.241 117.851 119.070 0.038 0.000 2.457 84 H HA -0.090 4.466 4.556 0.000 0.000 0.294 84 H C 2.150 177.508 175.328 0.050 0.000 1.064 84 H CA 1.251 57.322 56.048 0.038 0.000 1.330 84 H CB -0.082 29.707 29.762 0.045 0.000 1.395 84 H HN 0.319 nan 8.280 nan 0.000 0.541 85 G N 0.020 108.924 108.800 0.173 0.000 2.404 85 G HA2 -0.182 3.779 3.960 0.000 0.000 0.213 85 G HA3 -0.182 3.779 3.960 0.000 0.000 0.213 85 G C 1.805 176.777 174.900 0.119 0.000 1.189 85 G CA 1.033 46.224 45.100 0.151 0.000 0.796 85 G HN 0.407 nan 8.290 nan 0.000 0.532 86 V N 0.082 120.044 119.914 0.081 0.000 2.759 86 V HA -0.038 4.082 4.120 0.000 0.000 0.256 86 V C 2.330 178.428 176.094 0.007 0.000 1.080 86 V CA 2.278 64.597 62.300 0.032 0.000 1.101 86 V CB -1.204 30.616 31.823 -0.005 0.000 0.698 86 V HN 0.420 nan 8.190 nan 0.000 0.477 87 T N -2.519 112.035 114.554 0.001 0.000 3.163 87 T HA 0.288 4.638 4.350 0.000 0.000 0.252 87 T C 0.748 175.450 174.700 0.003 0.000 1.056 87 T CA -0.143 61.944 62.100 -0.021 0.000 0.947 87 T CB -0.481 68.352 68.868 -0.058 0.000 1.016 87 T HN 0.596 nan 8.240 nan 0.000 0.554 88 R N 0.742 121.265 120.500 0.039 0.000 3.264 88 R HA -0.161 4.179 4.340 0.000 0.000 0.251 88 R C 1.245 177.577 176.300 0.053 0.000 0.971 88 R CA 0.294 56.425 56.100 0.052 0.000 0.658 88 R CB -2.396 27.915 30.300 0.019 0.000 1.095 88 R HN 0.860 nan 8.270 nan 0.000 0.443 89 G N -0.384 108.468 108.800 0.086 0.000 2.175 89 G HA2 -0.331 3.629 3.960 0.000 0.000 0.265 89 G HA3 -0.331 3.629 3.960 0.000 0.000 0.265 89 G C -0.001 174.951 174.900 0.086 0.000 0.979 89 G CA 0.654 45.821 45.100 0.111 0.000 0.663 89 G HN 0.427 nan 8.290 nan 0.000 0.533 90 E N -0.519 119.703 120.200 0.037 0.000 3.303 90 E HA 0.412 4.762 4.350 0.000 0.000 0.215 90 E C 1.369 177.948 176.600 -0.034 0.000 1.181 90 E CA -0.686 55.718 56.400 0.007 0.000 0.998 90 E CB 0.475 30.171 29.700 -0.007 0.000 1.312 90 E HN 0.262 nan 8.360 nan 0.000 0.412 91 M N 2.088 121.651 119.600 -0.062 0.000 2.226 91 M HA -0.269 4.211 4.480 0.000 0.000 0.257 91 M C 1.399 177.642 176.300 -0.095 0.000 1.070 91 M CA 1.862 57.083 55.300 -0.132 0.000 1.087 91 M CB -0.324 32.175 32.600 -0.169 0.000 1.278 91 M HN 0.341 nan 8.290 nan 0.000 0.426 92 L N -0.566 120.615 121.223 -0.070 0.000 2.034 92 L HA -0.267 4.073 4.340 0.000 0.000 0.217 92 L C 2.433 179.265 176.870 -0.063 0.000 1.077 92 L CA 1.799 56.600 54.840 -0.066 0.000 0.769 92 L CB -2.550 39.481 42.059 -0.046 0.000 0.890 92 L HN 0.370 nan 8.230 nan 0.000 0.435 93 L N 0.458 121.649 121.223 -0.053 0.000 2.201 93 L HA -0.030 4.310 4.340 0.000 0.000 0.212 93 L C 2.710 179.546 176.870 -0.057 0.000 1.105 93 L CA 1.696 56.506 54.840 -0.050 0.000 0.775 93 L CB -1.685 40.349 42.059 -0.042 0.000 0.913 93 L HN 0.294 nan 8.230 nan 0.000 0.440 94 G N -1.408 107.353 108.800 -0.065 0.000 2.450 94 G HA2 -0.239 3.721 3.960 0.000 0.000 0.220 94 G HA3 -0.239 3.721 3.960 0.000 0.000 0.220 94 G C 1.681 176.541 174.900 -0.067 0.000 1.130 94 G CA 1.037 46.097 45.100 -0.067 0.000 0.760 94 G HN 0.462 nan 8.290 nan 0.000 0.557 95 S N 0.754 116.410 115.700 -0.074 0.000 2.356 95 S HA -0.027 4.443 4.470 0.000 0.000 0.223 95 S C 2.217 176.781 174.600 -0.060 0.000 1.032 95 S CA 0.893 59.048 58.200 -0.075 0.000 1.005 95 S CB -0.301 62.844 63.200 -0.091 0.000 0.867 95 S HN 0.321 nan 8.310 nan 0.000 0.449 96 L N 1.078 122.268 121.223 -0.055 0.000 2.275 96 L HA 0.055 4.395 4.340 0.000 0.000 0.215 96 L C 0.578 177.422 176.870 -0.043 0.000 1.119 96 L CA 0.307 55.119 54.840 -0.046 0.000 0.790 96 L CB -0.658 41.375 42.059 -0.043 0.000 0.919 96 L HN 0.236 nan 8.230 nan 0.000 0.443 97 L N 1.643 122.838 121.223 -0.047 0.000 2.597 97 L HA -0.003 4.337 4.340 0.000 0.000 0.271 97 L C 0.723 177.568 176.870 -0.041 0.000 1.157 97 L CA 0.371 55.184 54.840 -0.045 0.000 0.928 97 L CB -0.013 42.016 42.059 -0.051 0.000 1.216 97 L HN 0.209 nan 8.230 nan 0.000 0.481 98 R N 1.874 122.352 120.500 -0.036 0.000 2.643 98 R HA 0.293 4.633 4.340 0.000 0.000 0.272 98 R C 0.237 176.518 176.300 -0.032 0.000 0.995 98 R CA 0.094 56.175 56.100 -0.032 0.000 1.032 98 R CB 1.691 31.975 30.300 -0.027 0.000 1.126 98 R HN 0.757 nan 8.270 nan 0.000 0.505 99 T N -2.318 112.219 114.554 -0.030 0.000 3.357 99 T HA -0.168 4.182 4.350 0.000 0.000 0.422 99 T C -0.380 174.296 174.700 -0.040 0.000 0.768 99 T CA 0.300 62.381 62.100 -0.031 0.000 2.153 99 T CB -1.831 67.022 68.868 -0.026 0.000 1.688 99 T HN 0.331 nan 8.240 nan 0.000 0.659 100 V N 1.144 121.030 119.914 -0.046 0.000 2.668 100 V HA 0.818 4.938 4.120 0.000 0.000 0.304 100 V C 0.414 176.467 176.094 -0.069 0.000 1.071 100 V CA 0.138 62.400 62.300 -0.063 0.000 0.894 100 V CB 1.998 33.783 31.823 -0.063 0.000 1.008 100 V HN 1.191 nan 8.190 nan 0.000 0.425 101 G N 5.103 113.844 108.800 -0.097 0.000 2.367 101 G HA2 0.639 4.599 3.960 0.000 0.000 0.314 101 G HA3 0.639 4.599 3.960 0.000 0.000 0.314 101 G C -1.477 173.349 174.900 -0.123 0.000 1.130 101 G CA -0.498 44.544 45.100 -0.097 0.000 0.864 101 G HN 0.800 nan 8.290 nan 0.000 0.486 102 L N 1.392 122.578 121.223 -0.062 0.000 2.404 102 L HA 0.585 4.925 4.340 0.000 0.000 0.272 102 L C -0.008 176.886 176.870 0.041 0.000 0.980 102 L CA -0.775 54.049 54.840 -0.027 0.000 0.836 102 L CB 1.826 43.901 42.059 0.028 0.000 1.238 102 L HN 0.588 nan 8.230 nan 0.000 0.408 103 R N 4.137 124.652 120.500 0.025 0.000 2.407 103 R HA 0.726 5.066 4.340 0.000 0.000 0.303 103 R C -1.408 174.969 176.300 0.128 0.000 0.981 103 R CA -0.489 55.622 56.100 0.019 0.000 0.905 103 R CB 0.960 31.293 30.300 0.056 0.000 1.099 103 R HN 0.568 nan 8.270 nan 0.000 0.459 104 F N 1.301 121.271 119.950 0.033 0.000 2.577 104 F HA 0.896 5.423 4.527 0.000 0.000 0.318 104 F C -1.224 174.591 175.800 0.025 0.000 1.065 104 F CA -1.156 56.863 58.000 0.031 0.000 0.929 104 F CB 1.697 40.707 39.000 0.017 0.000 1.237 104 F HN 0.548 nan 8.300 nan 0.000 0.468 105 A N 1.408 124.391 122.820 0.272 0.000 2.515 105 A HA 0.900 5.220 4.320 0.000 0.000 0.296 105 A C -1.839 175.854 177.584 0.182 0.000 1.094 105 A CA -0.943 51.185 52.037 0.152 0.000 0.718 105 A CB 1.941 20.968 19.000 0.045 0.000 1.307 105 A HN 1.015 nan 8.150 nan 0.000 0.408 106 V N 1.562 121.551 119.914 0.126 0.000 2.697 106 V HA 0.458 4.578 4.120 0.000 0.000 0.300 106 V C -1.420 174.695 176.094 0.035 0.000 1.115 106 V CA -0.268 62.088 62.300 0.093 0.000 0.912 106 V CB 1.451 33.352 31.823 0.129 0.000 1.024 106 V HN 0.764 nan 8.190 nan 0.000 0.431 107 L N 4.569 125.784 121.223 -0.013 0.000 2.362 107 L HA 0.774 5.114 4.340 0.000 0.000 0.271 107 L C -0.177 176.743 176.870 0.084 0.000 1.002 107 L CA -0.291 54.505 54.840 -0.072 0.000 0.818 107 L CB 1.876 43.696 42.059 -0.398 0.000 1.298 107 L HN 0.690 nan 8.230 nan 0.000 0.420 108 R N 1.880 122.540 120.500 0.267 0.000 2.533 108 R HA 0.785 5.125 4.340 0.000 0.000 0.288 108 R C -0.889 175.739 176.300 0.546 0.000 1.039 108 R CA -0.082 56.233 56.100 0.358 0.000 0.909 108 R CB 1.908 32.331 30.300 0.205 0.000 1.195 108 R HN 0.808 nan 8.270 nan 0.000 0.438 109 G N 2.073 111.166 108.800 0.489 0.000 2.336 109 G HA2 0.005 3.965 3.960 0.000 0.000 0.286 109 G HA3 0.005 3.965 3.960 0.000 0.000 0.286 109 G C -1.748 173.104 174.900 -0.079 0.000 1.269 109 G CA -0.839 44.291 45.100 0.050 0.000 0.873 109 G HN 0.473 nan 8.290 nan 0.000 0.494 110 N N 1.010 119.448 118.700 -0.437 0.000 2.422 110 N HA 0.391 5.131 4.740 0.000 0.000 0.264 110 N C -1.843 173.404 175.510 -0.439 0.000 1.063 110 N CA -1.404 51.385 53.050 -0.434 0.000 0.959 110 N CB 2.051 40.249 38.487 -0.483 0.000 1.087 110 N HN -0.010 nan 8.380 nan 0.000 0.483 111 P HA 0.060 nan 4.420 nan 0.000 0.247 111 P C -1.147 176.174 177.300 0.036 0.000 1.225 111 P CA 0.848 63.867 63.100 -0.134 0.000 0.768 111 P CB -0.078 31.408 31.700 -0.357 0.000 1.020 112 Y N -6.728 113.495 120.300 -0.127 0.000 2.764 112 Y HA 0.626 5.176 4.550 0.000 0.000 0.331 112 Y C 1.427 177.274 175.900 -0.088 0.000 1.280 112 Y CA -0.921 57.121 58.100 -0.096 0.000 1.065 112 Y CB -0.270 38.136 38.460 -0.089 0.000 1.319 112 Y HN -0.339 nan 8.280 nan 0.000 0.453 113 E N 0.214 120.481 120.200 0.113 0.000 2.418 113 E HA 0.209 4.559 4.350 0.000 0.000 0.197 113 E C 0.951 177.578 176.600 0.045 0.000 1.026 113 E CA 0.840 57.258 56.400 0.031 0.000 0.862 113 E CB -1.045 28.676 29.700 0.034 0.000 0.799 113 E HN 0.959 nan 8.360 nan 0.000 0.518 114 S N 0.467 116.269 115.700 0.170 0.000 2.466 114 S HA 0.458 4.928 4.470 0.000 0.000 0.286 114 S C 1.359 175.967 174.600 0.014 0.000 1.221 114 S CA 0.453 58.745 58.200 0.153 0.000 1.091 114 S CB -0.280 63.134 63.200 0.357 0.000 0.956 114 S HN 0.706 nan 8.310 nan 0.000 0.501 115 E N 1.971 122.168 120.200 -0.005 0.000 2.331 115 E HA 0.275 4.625 4.350 0.000 0.000 0.199 115 E C 1.100 177.682 176.600 -0.031 0.000 1.008 115 E CA 0.999 57.374 56.400 -0.042 0.000 0.843 115 E CB -1.029 28.654 29.700 -0.027 0.000 0.761 115 E HN 1.458 nan 8.360 nan 0.000 0.507 116 A N 1.807 124.636 122.820 0.015 0.000 2.492 116 A HA 0.350 4.670 4.320 0.000 0.000 0.236 116 A C 0.430 178.028 177.584 0.022 0.000 1.078 116 A CA 0.198 52.259 52.037 0.040 0.000 0.773 116 A CB 0.155 19.212 19.000 0.095 0.000 1.023 116 A HN 0.471 nan 8.150 nan 0.000 0.504 117 E N 0.817 121.041 120.200 0.041 0.000 2.037 117 E HA 0.374 4.724 4.350 0.000 0.000 0.253 117 E C 0.222 176.883 176.600 0.103 0.000 1.265 117 E CA 0.583 57.010 56.400 0.045 0.000 0.972 117 E CB -0.840 28.891 29.700 0.051 0.000 1.054 117 E HN 0.707 nan 8.360 nan 0.000 0.432 118 G N 2.369 111.191 108.800 0.036 0.000 3.302 118 G HA2 0.318 4.278 3.960 0.000 0.000 0.338 118 G HA3 0.318 4.278 3.960 0.000 0.000 0.338 118 G C -1.265 173.724 174.900 0.149 0.000 1.405 118 G CA -0.779 44.402 45.100 0.136 0.000 1.090 118 G HN 0.312 nan 8.290 nan 0.000 0.482 119 D N 1.510 122.101 120.400 0.319 0.000 2.440 119 D HA 0.524 5.164 4.640 0.000 0.000 0.239 119 D C -0.757 175.792 176.300 0.414 0.000 1.084 119 D CA -0.267 53.902 54.000 0.282 0.000 0.843 119 D CB 1.181 42.052 40.800 0.118 0.000 1.097 119 D HN 0.245 nan 8.370 nan 0.000 0.531 120 W N 2.888 124.249 121.300 0.102 0.000 2.850 120 W HA 0.633 5.293 4.660 0.000 0.000 0.349 120 W C -0.312 176.285 176.519 0.130 0.000 1.133 120 W CA -0.862 56.560 57.345 0.129 0.000 1.117 120 W CB 0.932 30.490 29.460 0.164 0.000 1.442 120 W HN 0.129 nan 8.180 nan 0.000 0.575 121 I N 1.481 122.243 120.570 0.320 0.000 2.647 121 I HA 0.762 4.932 4.170 0.000 0.000 0.295 121 I C -1.138 175.077 176.117 0.164 0.000 1.078 121 I CA -0.947 60.469 61.300 0.193 0.000 1.048 121 I CB 1.570 39.624 38.000 0.090 0.000 1.239 121 I HN 0.492 nan 8.210 nan 0.000 0.421 122 A N 6.538 129.421 122.820 0.104 0.000 2.393 122 A HA 0.761 5.081 4.320 0.000 0.000 0.306 122 A C -1.689 175.926 177.584 0.051 0.000 1.050 122 A CA -0.458 51.622 52.037 0.071 0.000 0.724 122 A CB 1.795 20.813 19.000 0.030 0.000 1.248 122 A HN 0.396 nan 8.150 nan 0.000 0.424 123 V N 2.850 122.801 119.914 0.061 0.000 2.376 123 V HA 0.541 4.661 4.120 0.000 0.000 0.287 123 V C 0.176 176.322 176.094 0.086 0.000 1.015 123 V CA -0.303 62.041 62.300 0.072 0.000 0.834 123 V CB 1.383 33.239 31.823 0.055 0.000 1.001 123 V HN 1.044 nan 8.190 nan 0.000 0.428 124 S N 6.215 121.975 115.700 0.100 0.000 2.475 124 S HA 0.871 5.341 4.470 0.000 0.000 0.298 124 S C -1.066 173.628 174.600 0.156 0.000 1.119 124 S CA -0.745 57.523 58.200 0.114 0.000 1.085 124 S CB 1.909 65.159 63.200 0.083 0.000 1.028 124 S HN 0.318 nan 8.310 nan 0.000 0.489 125 L N 2.922 124.244 121.223 0.164 0.000 2.408 125 L HA 0.542 4.882 4.340 0.000 0.000 0.268 125 L C -1.226 175.749 176.870 0.176 0.000 0.986 125 L CA -0.747 54.194 54.840 0.168 0.000 0.820 125 L CB 1.612 43.742 42.059 0.118 0.000 1.303 125 L HN 0.896 nan 8.230 nan 0.000 0.411 126 Y N 1.888 122.166 120.300 -0.036 0.000 2.326 126 Y HA 0.766 5.316 4.550 0.000 0.000 0.331 126 Y C 0.059 175.840 175.900 -0.199 0.000 0.962 126 Y CA -1.267 56.715 58.100 -0.197 0.000 1.167 126 Y CB 1.870 40.259 38.460 -0.119 0.000 1.148 126 Y HN 0.598 nan 8.280 nan 0.000 0.463 127 G N 2.858 111.344 108.800 -0.523 0.000 2.388 127 G HA2 0.519 4.479 3.960 0.000 0.000 0.330 127 G HA3 0.519 4.479 3.960 0.000 0.000 0.330 127 G C -1.104 173.410 174.900 -0.644 0.000 1.142 127 G CA -0.859 43.952 45.100 -0.483 0.000 0.908 127 G HN 0.752 nan 8.290 nan 0.000 0.473 128 T N -0.174 114.097 114.554 -0.470 0.000 2.833 128 T HA 0.561 4.911 4.350 0.000 0.000 0.297 128 T C -0.232 174.360 174.700 -0.180 0.000 1.015 128 T CA -0.548 61.340 62.100 -0.353 0.000 0.963 128 T CB 0.844 69.505 68.868 -0.344 0.000 0.955 128 T HN 0.328 nan 8.240 nan 0.000 0.449 129 I N 3.541 124.047 120.570 -0.106 0.000 2.307 129 I HA 0.562 4.732 4.170 0.000 0.000 0.287 129 I C 0.931 177.031 176.117 -0.029 0.000 1.054 129 I CA -0.532 60.735 61.300 -0.054 0.000 1.218 129 I CB 0.794 38.783 38.000 -0.019 0.000 1.398 129 I HN 0.887 nan 8.210 nan 0.000 0.475 130 G N 4.055 112.833 108.800 -0.037 0.000 2.735 130 G HA2 0.881 4.841 3.960 0.000 0.000 0.301 130 G HA3 0.881 4.841 3.960 0.000 0.000 0.301 130 G C -1.303 173.586 174.900 -0.019 0.000 1.279 130 G CA -0.603 44.483 45.100 -0.023 0.000 1.019 130 G HN 0.655 nan 8.290 nan 0.000 0.497 131 A N -0.402 122.410 122.820 -0.013 0.000 2.479 131 A HA 0.857 5.177 4.320 0.000 0.000 0.296 131 A C -1.502 176.076 177.584 -0.010 0.000 1.121 131 A CA -1.200 50.830 52.037 -0.011 0.000 0.743 131 A CB 1.474 20.469 19.000 -0.007 0.000 1.323 131 A HN 0.433 nan 8.150 nan 0.000 0.415 132 P HA -0.110 nan 4.420 nan 0.000 0.219 132 P C 1.653 178.949 177.300 -0.006 0.000 1.146 132 P CA 2.154 65.249 63.100 -0.009 0.000 0.808 132 P CB -0.289 31.406 31.700 -0.009 0.000 0.779 133 I N 0.270 120.837 120.570 -0.005 0.000 2.201 133 I HA -0.033 4.137 4.170 0.000 0.000 0.233 133 I C 2.703 178.819 176.117 -0.002 0.000 1.067 133 I CA 2.807 64.106 61.300 -0.003 0.000 1.354 133 I CB -1.873 36.126 38.000 -0.001 0.000 1.108 133 I HN 0.153 nan 8.210 nan 0.000 0.411 134 K N -1.081 119.319 120.400 -0.001 0.000 2.057 134 K HA 0.501 4.821 4.320 0.000 0.000 0.209 134 K C 2.259 178.859 176.600 -0.002 0.000 1.028 134 K CA 2.379 58.667 56.287 0.001 0.000 0.950 134 K CB -1.097 31.406 32.500 0.004 0.000 0.784 134 K HN 2.220 nan 8.250 nan 0.000 0.448 135 G N -1.735 107.063 108.800 -0.003 0.000 3.957 135 G HA2 0.098 4.058 3.960 0.000 0.000 0.131 135 G HA3 0.098 4.058 3.960 0.000 0.000 0.131 135 G C -0.974 173.919 174.900 -0.010 0.000 2.236 135 G CA 0.145 45.240 45.100 -0.008 0.000 1.096 135 G HN 0.531 nan 8.290 nan 0.000 0.322 136 L N 2.098 123.318 121.223 -0.005 0.000 2.307 136 L HA 0.734 5.074 4.340 0.000 0.000 0.284 136 L C 0.467 177.343 176.870 0.010 0.000 1.023 136 L CA 0.024 54.860 54.840 -0.006 0.000 0.810 136 L CB 1.383 43.438 42.059 -0.007 0.000 1.231 136 L HN 0.673 nan 8.230 nan 0.000 0.423 137 E N 2.450 122.665 120.200 0.025 0.000 2.441 137 E HA 0.110 4.460 4.350 0.000 0.000 0.212 137 E C -0.772 175.903 176.600 0.124 0.000 0.840 137 E CA -0.060 56.375 56.400 0.058 0.000 1.143 137 E CB 1.225 30.957 29.700 0.053 0.000 1.153 137 E HN 0.664 nan 8.360 nan 0.000 0.539 138 H N -0.145 118.915 119.070 -0.016 0.000 3.121 138 H HA 0.182 4.738 4.556 0.000 0.000 0.337 138 H C -1.592 173.713 175.328 -0.039 0.000 1.198 138 H CA -0.491 55.554 56.048 -0.005 0.000 1.274 138 H CB 1.380 31.140 29.762 -0.004 0.000 1.954 138 H HN -0.138 nan 8.280 nan 0.000 0.531 139 E N 1.759 121.886 120.200 -0.122 0.000 2.207 139 E HA 0.525 4.875 4.350 0.000 0.000 0.270 139 E C -0.786 175.795 176.600 -0.031 0.000 0.927 139 E CA -0.988 55.352 56.400 -0.101 0.000 0.799 139 E CB 2.337 32.054 29.700 0.029 0.000 1.172 139 E HN 0.583 nan 8.360 nan 0.000 0.404 140 T N -1.007 113.381 114.554 -0.277 0.000 2.916 140 T HA 0.673 5.023 4.350 0.000 0.000 0.305 140 T C -1.049 173.349 174.700 -0.502 0.000 1.119 140 T CA -0.791 61.215 62.100 -0.156 0.000 1.008 140 T CB 0.595 69.458 68.868 -0.010 0.000 1.129 140 T HN 0.239 nan 8.240 nan 0.000 0.480 141 F N 0.198 120.239 119.950 0.151 0.000 2.563 141 F HA 0.867 5.394 4.527 0.000 0.000 0.316 141 F C 0.682 176.547 175.800 0.109 0.000 1.076 141 F CA -0.656 57.433 58.000 0.149 0.000 0.921 141 F CB 2.760 41.831 39.000 0.118 0.000 1.209 141 F HN 1.132 nan 8.300 nan 0.000 0.462 142 G N 0.526 109.482 108.800 0.260 0.000 2.746 142 G HA2 0.641 4.601 3.960 0.000 0.000 0.297 142 G HA3 0.641 4.601 3.960 0.000 0.000 0.297 142 G C -2.381 172.615 174.900 0.160 0.000 1.426 142 G CA -0.832 44.378 45.100 0.184 0.000 0.989 142 G HN 0.550 nan 8.290 nan 0.000 0.520 143 V N 0.167 120.161 119.914 0.134 0.000 2.808 143 V HA 0.891 5.011 4.120 0.000 0.000 0.308 143 V C 0.325 176.479 176.094 0.099 0.000 1.099 143 V CA -0.342 62.023 62.300 0.108 0.000 0.920 143 V CB 2.028 33.906 31.823 0.091 0.000 1.014 143 V HN 1.244 nan 8.190 nan 0.000 0.425 144 G N 3.741 112.594 108.800 0.089 0.000 2.566 144 G HA2 0.828 4.788 3.960 0.000 0.000 0.311 144 G HA3 0.828 4.788 3.960 0.000 0.000 0.311 144 G C -1.350 173.593 174.900 0.072 0.000 1.322 144 G CA -0.515 44.631 45.100 0.077 0.000 0.969 144 G HN 0.598 nan 8.290 nan 0.000 0.490 145 I N 1.978 122.593 120.570 0.076 0.000 2.512 145 I HA 0.356 4.526 4.170 0.000 0.000 0.287 145 I C -0.832 175.354 176.117 0.116 0.000 1.069 145 I CA -0.720 60.674 61.300 0.158 0.000 1.056 145 I CB 2.163 40.313 38.000 0.252 0.000 1.229 145 I HN 0.378 nan 8.210 nan 0.000 0.429 146 N N 4.028 122.760 118.700 0.052 0.000 2.262 146 N HA 0.394 5.134 4.740 0.000 0.000 0.295 146 N C -1.303 174.005 175.510 -0.338 0.000 1.161 146 N CA -0.802 52.138 53.050 -0.183 0.000 0.767 146 N CB 2.290 40.603 38.487 -0.290 0.000 1.499 146 N HN 0.606 nan 8.380 nan 0.000 0.476 147 H N 0.614 119.167 119.070 -0.861 0.000 2.505 147 H HA 0.445 5.001 4.556 0.000 0.000 0.351 147 H C -0.236 174.821 175.328 -0.451 0.000 1.151 147 H CA -0.099 55.266 56.048 -1.139 0.000 1.339 147 H CB 1.213 30.125 29.762 -1.416 0.000 1.483 147 H HN 0.398 nan 8.280 nan 0.000 0.558 148 I N 0.000 120.332 120.570 -0.396 0.000 2.984 148 I HA 0.000 4.170 4.170 0.000 0.000 0.288 148 I CA 0.000 61.125 61.300 -0.292 0.000 1.566 148 I CB 0.000 37.933 38.000 -0.112 0.000 1.214 148 I HN 0.000 nan 8.210 nan 0.000 0.494