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 1xyv_1_A DATA FIRST_RESID 2 DATA SEQUENCE AKALIVYGST TGNTEYTAET IARELADAGY EVDSRDAASV EAGGLFEGFD DATA SEQUENCE LVLLGCSTWG DDCIELQDDF IPLFDSLEET GAQGRKVACF GCGDSSYEYF DATA SEQUENCE CGAVDAIEEK LKNLGAEIVQ DGLRIDGDPR AARDDIVGWA HDVRGAI 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.399 177.584 -0.309 0.000 1.274 2 A CA 0.000 51.775 52.037 -0.436 0.000 0.836 2 A CB 0.000 18.397 19.000 -1.005 0.000 0.831 3 K N 1.110 121.468 120.400 -0.070 0.000 2.307 3 K HA 0.743 5.065 4.320 0.003 0.000 0.263 3 K C -0.129 176.692 176.600 0.369 0.000 0.973 3 K CA -0.068 56.291 56.287 0.119 0.000 0.846 3 K CB 2.226 34.747 32.500 0.035 0.000 1.100 3 K HN 1.067 nan 8.250 nan 0.000 0.438 4 A N 2.710 125.788 122.820 0.430 0.000 2.356 4 A HA 0.757 5.079 4.320 0.003 0.000 0.323 4 A C -1.593 176.072 177.584 0.135 0.000 1.119 4 A CA -0.732 51.498 52.037 0.322 0.000 0.790 4 A CB 0.970 20.116 19.000 0.243 0.000 1.273 4 A HN 0.603 nan 8.150 nan 0.000 0.452 5 L N 1.563 122.611 121.223 -0.292 0.000 2.381 5 L HA 0.761 5.102 4.340 0.003 0.000 0.274 5 L C -1.362 175.362 176.870 -0.243 0.000 0.988 5 L CA -0.189 54.263 54.840 -0.647 0.000 0.824 5 L CB 1.237 42.395 42.059 -1.502 0.000 1.263 5 L HN 0.578 nan 8.230 nan 0.000 0.410 6 I N 5.621 126.156 120.570 -0.059 0.000 2.418 6 I HA 0.508 4.679 4.170 0.003 0.000 0.287 6 I C -0.959 175.264 176.117 0.176 0.000 1.008 6 I CA -0.771 60.611 61.300 0.135 0.000 1.104 6 I CB 2.014 40.148 38.000 0.222 0.000 1.264 6 I HN 0.298 nan 8.210 nan 0.000 0.438 7 V N 7.136 127.162 119.914 0.187 0.000 2.495 7 V HA 0.452 4.574 4.120 0.003 0.000 0.298 7 V C -0.971 175.282 176.094 0.265 0.000 1.031 7 V CA -0.712 61.672 62.300 0.140 0.000 0.871 7 V CB 1.464 33.328 31.823 0.069 0.000 0.988 7 V HN 0.599 nan 8.190 nan 0.000 0.432 8 Y N 1.738 122.154 120.300 0.193 0.000 2.499 8 Y HA 0.928 5.480 4.550 0.003 0.000 0.347 8 Y C 0.111 176.149 175.900 0.230 0.000 0.987 8 Y CA -1.266 56.935 58.100 0.169 0.000 1.044 8 Y CB 2.047 40.609 38.460 0.170 0.000 1.245 8 Y HN 0.662 nan 8.280 nan 0.000 0.461 9 G N 1.096 110.099 108.800 0.338 0.000 2.417 9 G HA2 0.494 4.456 3.960 0.003 0.000 0.320 9 G HA3 0.494 4.456 3.960 0.003 0.000 0.320 9 G C -1.489 173.577 174.900 0.277 0.000 1.204 9 G CA -0.848 44.425 45.100 0.289 0.000 0.923 9 G HN 0.740 nan 8.290 nan 0.000 0.466 10 S N 1.153 117.026 115.700 0.287 0.000 2.614 10 S HA 0.522 4.994 4.470 0.003 0.000 0.275 10 S C 0.784 175.512 174.600 0.213 0.000 1.161 10 S CA -0.507 57.864 58.200 0.284 0.000 0.969 10 S CB 1.697 65.099 63.200 0.337 0.000 1.059 10 S HN 0.403 nan 8.310 nan 0.000 0.482 11 T N 2.231 116.920 114.554 0.224 0.000 3.010 11 T HA 0.042 4.394 4.350 0.003 0.000 0.252 11 T C 1.666 176.449 174.700 0.138 0.000 1.047 11 T CA 1.334 63.503 62.100 0.115 0.000 1.140 11 T CB -0.070 68.772 68.868 -0.043 0.000 0.885 11 T HN 0.792 nan 8.240 nan 0.000 0.464 12 T N -1.541 113.135 114.554 0.203 0.000 3.085 12 T HA 0.488 4.840 4.350 0.003 0.000 0.264 12 T C 1.529 176.303 174.700 0.123 0.000 1.019 12 T CA 0.581 62.773 62.100 0.152 0.000 0.910 12 T CB 0.311 69.282 68.868 0.171 0.000 1.059 12 T HN 0.436 nan 8.240 nan 0.000 0.542 13 G N 1.819 110.705 108.800 0.143 0.000 2.157 13 G HA2 -0.304 3.657 3.960 0.003 0.000 0.248 13 G HA3 -0.304 3.657 3.960 0.003 0.000 0.248 13 G C 0.888 175.861 174.900 0.121 0.000 0.979 13 G CA 0.241 45.418 45.100 0.128 0.000 0.650 13 G HN 0.478 nan 8.290 nan 0.000 0.529 14 N N 0.277 119.047 118.700 0.117 0.000 2.135 14 N HA -0.031 4.710 4.740 0.003 0.000 0.186 14 N C 2.266 177.868 175.510 0.154 0.000 1.027 14 N CA 1.891 55.002 53.050 0.102 0.000 0.849 14 N CB -0.505 38.014 38.487 0.053 0.000 1.002 14 N HN 0.427 nan 8.380 nan 0.000 0.425 15 T N 0.913 115.553 114.554 0.143 0.000 2.904 15 T HA -0.078 4.274 4.350 0.003 0.000 0.267 15 T C 1.699 176.478 174.700 0.132 0.000 1.059 15 T CA 0.742 62.946 62.100 0.173 0.000 1.137 15 T CB 0.085 69.032 68.868 0.130 0.000 0.879 15 T HN 0.389 nan 8.240 nan 0.000 0.467 16 E N 0.383 120.612 120.200 0.047 0.000 2.077 16 E HA -0.209 4.143 4.350 0.003 0.000 0.193 16 E C 1.976 178.466 176.600 -0.183 0.000 0.989 16 E CA 1.032 57.235 56.400 -0.330 0.000 0.800 16 E CB -0.282 29.309 29.700 -0.182 0.000 0.746 16 E HN 0.665 nan 8.360 nan 0.000 0.452 17 Y N 1.427 121.660 120.300 -0.111 0.000 2.207 17 Y HA -0.220 4.332 4.550 0.003 0.000 0.287 17 Y C 2.235 178.077 175.900 -0.096 0.000 1.156 17 Y CA 2.282 60.330 58.100 -0.087 0.000 1.182 17 Y CB -0.542 37.892 38.460 -0.043 0.000 0.979 17 Y HN 0.008 nan 8.280 nan 0.000 0.521 18 T N 0.870 115.454 114.554 0.050 0.000 2.708 18 T HA -0.189 4.162 4.350 0.003 0.000 0.266 18 T C 2.161 176.678 174.700 -0.305 0.000 1.037 18 T CA 1.532 63.568 62.100 -0.107 0.000 1.146 18 T CB -0.840 68.078 68.868 0.082 0.000 0.865 18 T HN 0.519 nan 8.240 nan 0.000 0.435 19 A N 1.683 124.406 122.820 -0.163 0.000 1.908 19 A HA -0.191 4.130 4.320 0.003 0.000 0.218 19 A C 2.206 179.648 177.584 -0.237 0.000 1.181 19 A CA 1.811 53.744 52.037 -0.173 0.000 0.627 19 A CB -0.574 18.365 19.000 -0.102 0.000 0.818 19 A HN 0.605 nan 8.150 nan 0.000 0.445 20 E N -1.060 118.964 120.200 -0.294 0.000 2.072 20 E HA -0.108 4.243 4.350 0.003 0.000 0.191 20 E C 2.101 178.535 176.600 -0.276 0.000 0.985 20 E CA 1.506 57.757 56.400 -0.248 0.000 0.801 20 E CB -0.295 29.259 29.700 -0.243 0.000 0.750 20 E HN 0.604 nan 8.360 nan 0.000 0.452 21 T N 1.419 115.722 114.554 -0.418 0.000 2.737 21 T HA -0.119 4.233 4.350 0.003 0.000 0.265 21 T C 2.016 176.574 174.700 -0.237 0.000 1.038 21 T CA 0.906 62.785 62.100 -0.369 0.000 1.144 21 T CB -0.218 68.355 68.868 -0.492 0.000 0.866 21 T HN 0.071 nan 8.240 nan 0.000 0.434 22 I N 1.492 121.903 120.570 -0.265 0.000 2.163 22 I HA -0.234 3.938 4.170 0.003 0.000 0.243 22 I C 2.910 178.938 176.117 -0.150 0.000 1.085 22 I CA 1.298 62.478 61.300 -0.200 0.000 1.347 22 I CB -0.520 37.301 38.000 -0.298 0.000 1.044 22 I HN 0.195 nan 8.210 nan 0.000 0.408 23 A N 0.634 123.374 122.820 -0.133 0.000 1.883 23 A HA -0.300 4.022 4.320 0.003 0.000 0.217 23 A C 2.337 179.886 177.584 -0.059 0.000 1.186 23 A CA 2.279 54.275 52.037 -0.067 0.000 0.624 23 A CB -0.624 18.354 19.000 -0.038 0.000 0.822 23 A HN 0.321 nan 8.150 nan 0.000 0.444 24 R N -0.072 120.381 120.500 -0.079 0.000 2.081 24 R HA -0.110 4.232 4.340 0.003 0.000 0.235 24 R C 1.955 178.225 176.300 -0.051 0.000 1.131 24 R CA 1.851 57.918 56.100 -0.056 0.000 0.960 24 R CB -0.438 29.821 30.300 -0.069 0.000 0.856 24 R HN 0.523 nan 8.270 nan 0.000 0.436 25 E N 0.486 120.642 120.200 -0.073 0.000 2.058 25 E HA -0.176 4.176 4.350 0.003 0.000 0.194 25 E C 2.034 178.588 176.600 -0.078 0.000 0.997 25 E CA 1.434 57.796 56.400 -0.063 0.000 0.801 25 E CB -0.312 29.348 29.700 -0.068 0.000 0.746 25 E HN 0.384 nan 8.360 nan 0.000 0.450 26 L N 0.283 121.431 121.223 -0.125 0.000 1.994 26 L HA -0.175 4.167 4.340 0.003 0.000 0.208 26 L C 2.584 179.450 176.870 -0.007 0.000 1.071 26 L CA 1.356 56.085 54.840 -0.185 0.000 0.745 26 L CB -0.751 41.162 42.059 -0.243 0.000 0.892 26 L HN 0.075 nan 8.230 nan 0.000 0.431 27 A N -0.248 122.585 122.820 0.022 0.000 1.933 27 A HA -0.230 4.092 4.320 0.003 0.000 0.218 27 A C 1.855 179.471 177.584 0.054 0.000 1.175 27 A CA 1.973 54.048 52.037 0.063 0.000 0.628 27 A CB -0.499 18.527 19.000 0.044 0.000 0.814 27 A HN 0.368 nan 8.150 nan 0.000 0.444 28 D N -0.196 120.220 120.400 0.027 0.000 2.264 28 D HA 0.051 4.692 4.640 0.003 0.000 0.208 28 D C 1.907 178.230 176.300 0.039 0.000 0.966 28 D CA 1.181 55.196 54.000 0.025 0.000 0.864 28 D CB -0.191 40.616 40.800 0.010 0.000 0.933 28 D HN 0.444 nan 8.370 nan 0.000 0.499 29 A N -0.573 122.278 122.820 0.052 0.000 2.208 29 A HA 0.401 4.723 4.320 0.003 0.000 0.209 29 A C 1.837 179.501 177.584 0.133 0.000 1.161 29 A CA 1.234 53.320 52.037 0.082 0.000 0.782 29 A CB -0.020 19.019 19.000 0.065 0.000 0.816 29 A HN 0.257 nan 8.150 nan 0.000 0.477 30 G N -2.735 106.141 108.800 0.128 0.000 2.195 30 G HA2 -0.246 3.716 3.960 0.003 0.000 0.224 30 G HA3 -0.246 3.716 3.960 0.003 0.000 0.224 30 G C 0.051 175.023 174.900 0.119 0.000 0.990 30 G CA 0.067 45.226 45.100 0.098 0.000 0.639 30 G HN 0.321 nan 8.290 nan 0.000 0.514 31 Y N 1.736 122.035 120.300 -0.001 0.000 2.457 31 Y HA 0.452 5.003 4.550 0.001 0.000 0.341 31 Y C 1.170 177.085 175.900 0.026 0.000 1.240 31 Y CA -0.031 58.075 58.100 0.010 0.000 1.437 31 Y CB 0.468 38.933 38.460 0.009 0.000 1.328 31 Y HN 0.249 nan 8.280 nan 0.000 0.588 32 E N 1.324 121.597 120.200 0.122 0.000 2.259 32 E HA 0.442 4.793 4.350 0.003 0.000 0.281 32 E C -1.269 175.450 176.600 0.199 0.000 1.027 32 E CA -0.482 55.990 56.400 0.121 0.000 0.838 32 E CB 1.168 30.912 29.700 0.074 0.000 1.066 32 E HN 0.232 nan 8.360 nan 0.000 0.401 33 V N 3.143 123.161 119.914 0.173 0.000 2.531 33 V HA 0.192 4.313 4.120 0.003 0.000 0.301 33 V C -0.651 175.543 176.094 0.166 0.000 1.034 33 V CA -0.836 61.569 62.300 0.175 0.000 0.865 33 V CB 1.888 33.781 31.823 0.117 0.000 0.995 33 V HN 0.628 nan 8.190 nan 0.000 0.424 34 D N 3.100 123.616 120.400 0.192 0.000 2.453 34 D HA 0.422 5.064 4.640 0.003 0.000 0.238 34 D C -0.499 175.859 176.300 0.097 0.000 1.088 34 D CA -0.063 54.044 54.000 0.178 0.000 0.854 34 D CB 1.719 42.719 40.800 0.333 0.000 1.076 34 D HN 0.484 nan 8.370 nan 0.000 0.533 35 S N 3.574 119.347 115.700 0.121 0.000 2.525 35 S HA 0.667 5.139 4.470 0.003 0.000 0.290 35 S C 0.069 174.768 174.600 0.165 0.000 1.152 35 S CA -0.803 57.494 58.200 0.162 0.000 1.072 35 S CB 1.734 65.064 63.200 0.217 0.000 1.027 35 S HN 0.361 nan 8.310 nan 0.000 0.500 36 R N 1.026 121.607 120.500 0.135 0.000 2.673 36 R HA 0.358 4.699 4.340 0.003 0.000 0.281 36 R C -1.453 174.689 176.300 -0.263 0.000 0.991 36 R CA -0.877 55.231 56.100 0.013 0.000 0.896 36 R CB 1.560 31.851 30.300 -0.016 0.000 1.201 36 R HN 0.554 nan 8.270 nan 0.000 0.457 37 D N 1.351 121.528 120.400 -0.372 0.000 2.350 37 D HA 0.113 4.755 4.640 0.003 0.000 0.249 37 D C 0.826 176.889 176.300 -0.395 0.000 1.119 37 D CA 0.151 53.703 54.000 -0.746 0.000 0.886 37 D CB 1.804 42.399 40.800 -0.343 0.000 1.195 37 D HN 0.636 nan 8.370 nan 0.000 0.437 38 A N 4.105 126.702 122.820 -0.372 0.000 1.978 38 A HA -0.125 4.197 4.320 0.003 0.000 0.220 38 A C 2.117 179.591 177.584 -0.183 0.000 1.170 38 A CA 1.976 53.863 52.037 -0.250 0.000 0.636 38 A CB -0.603 18.269 19.000 -0.213 0.000 0.810 38 A HN 0.691 nan 8.150 nan 0.000 0.448 39 A N 0.234 122.968 122.820 -0.143 0.000 1.986 39 A HA -0.132 4.189 4.320 0.003 0.000 0.220 39 A C 2.377 179.911 177.584 -0.085 0.000 1.171 39 A CA 2.347 54.328 52.037 -0.092 0.000 0.640 39 A CB -0.773 18.189 19.000 -0.062 0.000 0.811 39 A HN 1.120 nan 8.150 nan 0.000 0.451 40 S N -1.060 114.584 115.700 -0.093 0.000 2.575 40 S HA 0.278 4.750 4.470 0.003 0.000 0.215 40 S C 0.619 175.180 174.600 -0.065 0.000 0.966 40 S CA 0.245 58.406 58.200 -0.065 0.000 0.911 40 S CB -1.058 62.114 63.200 -0.047 0.000 0.780 40 S HN 0.913 nan 8.310 nan 0.000 0.514 41 V N -0.807 119.053 119.914 -0.091 0.000 2.973 41 V HA 0.649 4.770 4.120 0.003 0.000 0.314 41 V C -0.609 175.439 176.094 -0.077 0.000 1.066 41 V CA -1.068 61.187 62.300 -0.074 0.000 1.021 41 V CB 1.171 32.943 31.823 -0.085 0.000 1.076 41 V HN 0.304 nan 8.190 nan 0.000 0.462 42 E N 1.043 121.208 120.200 -0.058 0.000 2.187 42 E HA 0.647 4.999 4.350 0.003 0.000 0.268 42 E C 0.629 177.177 176.600 -0.086 0.000 0.896 42 E CA -0.310 56.050 56.400 -0.067 0.000 0.766 42 E CB 2.048 31.722 29.700 -0.044 0.000 1.142 42 E HN 0.880 nan 8.360 nan 0.000 0.408 43 A N 3.262 126.008 122.820 -0.123 0.000 1.930 43 A HA 0.022 4.344 4.320 0.003 0.000 0.217 43 A C 1.424 178.897 177.584 -0.185 0.000 1.175 43 A CA 0.964 52.894 52.037 -0.180 0.000 0.627 43 A CB -0.565 18.315 19.000 -0.199 0.000 0.815 43 A HN 0.633 nan 8.150 nan 0.000 0.443 44 G N -1.137 107.587 108.800 -0.126 0.000 2.248 44 G HA2 0.431 4.393 3.960 0.003 0.000 0.260 44 G HA3 0.431 4.393 3.960 0.003 0.000 0.260 44 G C 1.203 176.050 174.900 -0.089 0.000 1.214 44 G CA 0.220 45.255 45.100 -0.108 0.000 0.979 44 G HN 1.566 nan 8.290 nan 0.000 0.454 45 G N 1.920 110.656 108.800 -0.107 0.000 2.180 45 G HA2 -0.309 3.653 3.960 0.003 0.000 0.263 45 G HA3 -0.309 3.653 3.960 0.003 0.000 0.263 45 G C 1.262 176.160 174.900 -0.002 0.000 0.989 45 G CA 0.770 45.838 45.100 -0.053 0.000 0.692 45 G HN 1.105 nan 8.290 nan 0.000 0.526 46 L N -0.524 120.660 121.223 -0.065 0.000 2.089 46 L HA 0.007 4.349 4.340 0.003 0.000 0.213 46 L C 2.316 179.430 176.870 0.408 0.000 1.079 46 L CA 2.427 57.322 54.840 0.091 0.000 0.758 46 L CB -0.546 41.503 42.059 -0.017 0.000 0.891 46 L HN 0.276 nan 8.230 nan 0.000 0.433 47 F N -0.304 119.727 119.950 0.135 0.000 2.797 47 F HA 0.205 4.732 4.527 -0.001 0.000 0.302 47 F C 1.156 177.148 175.800 0.319 0.000 1.130 47 F CA -0.954 57.179 58.000 0.222 0.000 1.387 47 F CB -1.222 37.851 39.000 0.121 0.000 1.107 47 F HN 0.136 nan 8.300 nan 0.000 0.577 48 E N 0.160 120.578 120.200 0.364 0.000 2.366 48 E HA 0.317 4.668 4.350 0.003 0.000 0.266 48 E C 1.289 177.944 176.600 0.092 0.000 1.015 48 E CA 0.670 57.184 56.400 0.190 0.000 0.906 48 E CB 0.203 29.958 29.700 0.092 0.000 0.979 48 E HN 0.401 nan 8.360 nan 0.000 0.443 49 G N 2.996 111.803 108.800 0.012 0.000 2.159 49 G HA2 -0.287 3.675 3.960 0.003 0.000 0.256 49 G HA3 -0.287 3.675 3.960 0.003 0.000 0.256 49 G C -0.249 174.484 174.900 -0.278 0.000 0.977 49 G CA -0.369 44.634 45.100 -0.163 0.000 0.652 49 G HN 0.413 nan 8.290 nan 0.000 0.531 50 F N 0.837 120.826 119.950 0.064 0.000 2.450 50 F HA 0.490 5.016 4.527 -0.002 0.000 0.332 50 F C 1.195 177.016 175.800 0.035 0.000 1.093 50 F CA -0.866 57.164 58.000 0.049 0.000 1.003 50 F CB 1.314 40.347 39.000 0.056 0.000 1.151 50 F HN -0.084 nan 8.300 nan 0.000 0.474 51 D N 1.520 122.043 120.400 0.205 0.000 2.277 51 D HA 0.019 4.660 4.640 0.003 0.000 0.208 51 D C -0.053 176.324 176.300 0.128 0.000 0.962 51 D CA 1.115 55.184 54.000 0.116 0.000 0.865 51 D CB 0.557 41.386 40.800 0.049 0.000 0.939 51 D HN 0.173 nan 8.370 nan 0.000 0.510 52 L N 0.291 121.613 121.223 0.166 0.000 2.482 52 L HA 0.351 4.692 4.340 0.003 0.000 0.263 52 L C -1.677 175.193 176.870 -0.001 0.000 0.957 52 L CA -0.689 54.201 54.840 0.083 0.000 0.836 52 L CB 2.511 44.649 42.059 0.132 0.000 1.324 52 L HN -0.365 nan 8.230 nan 0.000 0.406 53 V N 5.720 125.561 119.914 -0.121 0.000 2.487 53 V HA 0.554 4.676 4.120 0.003 0.000 0.298 53 V C -0.530 175.469 176.094 -0.158 0.000 1.028 53 V CA -0.462 61.659 62.300 -0.298 0.000 0.860 53 V CB 1.801 33.185 31.823 -0.732 0.000 0.991 53 V HN 0.636 nan 8.190 nan 0.000 0.427 54 L N 6.072 127.274 121.223 -0.034 0.000 2.325 54 L HA 0.618 4.960 4.340 0.003 0.000 0.281 54 L C -0.847 176.191 176.870 0.279 0.000 1.004 54 L CA -0.431 54.544 54.840 0.225 0.000 0.823 54 L CB 1.649 43.946 42.059 0.396 0.000 1.236 54 L HN 0.389 nan 8.230 nan 0.000 0.415 55 L N 3.087 124.432 121.223 0.203 0.000 2.305 55 L HA 0.655 4.996 4.340 0.003 0.000 0.284 55 L C 0.434 177.005 176.870 -0.499 0.000 1.013 55 L CA -0.469 54.407 54.840 0.060 0.000 0.819 55 L CB 1.748 43.935 42.059 0.214 0.000 1.227 55 L HN 0.657 nan 8.230 nan 0.000 0.417 56 G N 1.542 109.800 108.800 -0.903 0.000 2.379 56 G HA2 0.555 4.516 3.960 0.003 0.000 0.327 56 G HA3 0.555 4.516 3.960 0.003 0.000 0.327 56 G C -1.398 173.039 174.900 -0.771 0.000 1.145 56 G CA -0.336 43.717 45.100 -1.746 0.000 0.905 56 G HN 0.660 nan 8.290 nan 0.000 0.466 57 C N 2.224 121.107 119.300 -0.696 0.000 2.931 57 C HA 0.719 5.180 4.460 0.003 0.000 0.370 57 C C 0.390 175.190 174.990 -0.317 0.000 1.071 57 C CA -0.537 58.152 59.018 -0.549 0.000 1.266 57 C CB 0.525 27.600 27.740 -1.108 0.000 1.691 57 C HN 1.063 nan 8.230 nan 0.000 0.511 58 S N 4.004 119.647 115.700 -0.094 0.000 2.681 58 S HA 0.740 5.211 4.470 0.003 0.000 0.270 58 S C -0.173 174.319 174.600 -0.180 0.000 1.209 58 S CA -0.351 57.771 58.200 -0.130 0.000 0.988 58 S CB 1.132 64.320 63.200 -0.019 0.000 1.006 58 S HN 0.868 nan 8.310 nan 0.000 0.558 59 T N 1.392 115.668 114.554 -0.464 0.000 2.797 59 T HA 0.528 4.879 4.350 0.003 0.000 0.279 59 T C -1.141 173.032 174.700 -0.878 0.000 0.991 59 T CA -0.270 61.562 62.100 -0.447 0.000 0.979 59 T CB 0.275 68.925 68.868 -0.364 0.000 0.943 59 T HN 0.679 nan 8.240 nan 0.000 0.444 60 W N 0.822 122.013 121.300 -0.180 0.000 3.021 60 W HA 0.734 5.394 4.660 0.001 0.000 0.337 60 W C 0.595 177.034 176.519 -0.134 0.000 1.171 60 W CA -0.233 57.005 57.345 -0.177 0.000 1.060 60 W CB 1.101 30.492 29.460 -0.114 0.000 1.472 60 W HN 1.108 nan 8.180 nan 0.000 0.594 61 G N 0.821 109.729 108.800 0.181 0.000 2.570 61 G HA2 -0.008 3.953 3.960 0.003 0.000 0.686 61 G HA3 -0.008 3.953 3.960 0.003 0.000 0.686 61 G C -0.741 174.228 174.900 0.115 0.000 1.257 61 G CA -0.030 45.146 45.100 0.127 0.000 0.846 61 G HN 0.521 nan 8.290 nan 0.000 0.627 62 D N -1.188 119.304 120.400 0.155 0.000 3.239 62 D HA 0.065 4.706 4.640 0.003 0.000 0.265 62 D C 1.715 178.105 176.300 0.149 0.000 1.442 62 D CA 1.353 55.466 54.000 0.188 0.000 1.178 62 D CB 0.286 41.176 40.800 0.150 0.000 1.198 62 D HN 0.453 nan 8.370 nan 0.000 0.366 63 D N -0.448 120.032 120.400 0.133 0.000 2.398 63 D HA 0.082 4.724 4.640 0.003 0.000 0.210 63 D C -0.118 176.334 176.300 0.253 0.000 1.094 63 D CA -0.255 53.834 54.000 0.149 0.000 0.839 63 D CB -0.548 40.312 40.800 0.099 0.000 0.963 63 D HN 0.033 nan 8.370 nan 0.000 0.506 64 C N 1.702 121.120 119.300 0.196 0.000 2.340 64 C HA 0.514 4.975 4.460 0.003 0.000 0.323 64 C C 0.271 175.334 174.990 0.122 0.000 1.260 64 C CA -1.061 58.041 59.018 0.140 0.000 1.464 64 C CB -0.541 27.249 27.740 0.083 0.000 2.156 64 C HN 0.218 nan 8.230 nan 0.000 0.476 65 I N 6.022 126.624 120.570 0.053 0.000 2.664 65 I HA 0.085 4.256 4.170 0.003 0.000 0.284 65 I C 0.403 176.507 176.117 -0.022 0.000 1.154 65 I CA 1.229 62.526 61.300 -0.004 0.000 1.402 65 I CB 0.196 38.113 38.000 -0.140 0.000 1.395 65 I HN 0.645 nan 8.210 nan 0.000 0.545 66 E N 5.928 126.141 120.200 0.022 0.000 2.238 66 E HA 0.500 4.851 4.350 0.003 0.000 0.267 66 E C -1.162 175.470 176.600 0.053 0.000 0.887 66 E CA -1.043 55.375 56.400 0.031 0.000 0.769 66 E CB 2.423 32.178 29.700 0.090 0.000 1.187 66 E HN 0.263 nan 8.360 nan 0.000 0.416 67 L N 2.221 123.435 121.223 -0.015 0.000 2.399 67 L HA 0.110 4.452 4.340 0.003 0.000 0.266 67 L C 0.542 177.488 176.870 0.126 0.000 1.114 67 L CA -0.009 54.826 54.840 -0.009 0.000 0.804 67 L CB 0.722 42.702 42.059 -0.132 0.000 1.146 67 L HN 0.515 nan 8.230 nan 0.000 0.451 68 Q N 1.268 121.199 119.800 0.218 0.000 2.326 68 Q HA -0.175 4.166 4.340 0.003 0.000 0.314 68 Q C 0.489 176.510 176.000 0.035 0.000 1.091 68 Q CA 0.432 56.327 55.803 0.154 0.000 0.974 68 Q CB 0.653 29.535 28.738 0.240 0.000 1.220 68 Q HN 0.729 nan 8.270 nan 0.000 0.398 69 D N 2.555 122.884 120.400 -0.118 0.000 2.133 69 D HA -0.200 4.442 4.640 0.003 0.000 0.195 69 D C 0.591 176.887 176.300 -0.006 0.000 0.997 69 D CA 1.919 55.866 54.000 -0.088 0.000 0.840 69 D CB 0.295 40.985 40.800 -0.183 0.000 0.947 69 D HN 0.557 nan 8.370 nan 0.000 0.452 70 D N -1.131 119.281 120.400 0.020 0.000 2.312 70 D HA -0.106 4.536 4.640 0.003 0.000 0.211 70 D C 1.480 177.809 176.300 0.047 0.000 0.964 70 D CA 0.318 54.329 54.000 0.018 0.000 0.877 70 D CB -0.219 40.585 40.800 0.006 0.000 0.924 70 D HN 0.323 nan 8.370 nan 0.000 0.515 71 F N 0.997 120.937 119.950 -0.017 0.000 2.473 71 F HA 0.117 4.645 4.527 0.001 0.000 0.294 71 F C 2.115 177.954 175.800 0.064 0.000 1.103 71 F CA 0.149 58.157 58.000 0.014 0.000 1.442 71 F CB 0.081 39.090 39.000 0.013 0.000 1.097 71 F HN -0.205 nan 8.300 nan 0.000 0.547 72 I N 1.117 121.835 120.570 0.247 0.000 2.145 72 I HA -0.310 3.862 4.170 0.003 0.000 0.244 72 I C -0.644 175.560 176.117 0.146 0.000 1.075 72 I CA 1.697 63.128 61.300 0.218 0.000 1.332 72 I CB -1.729 36.339 38.000 0.114 0.000 1.033 72 I HN 0.105 nan 8.210 nan 0.000 0.410 73 P HA -0.190 nan 4.420 nan 0.000 0.215 73 P C 1.812 179.067 177.300 -0.075 0.000 1.153 73 P CA 1.211 64.297 63.100 -0.023 0.000 0.853 73 P CB -0.008 31.658 31.700 -0.056 0.000 0.788 74 L N -1.621 119.492 121.223 -0.184 0.000 2.093 74 L HA -0.074 4.267 4.340 0.003 0.000 0.208 74 L C 2.185 178.950 176.870 -0.175 0.000 1.085 74 L CA 1.611 56.283 54.840 -0.279 0.000 0.755 74 L CB -1.441 40.278 42.059 -0.567 0.000 0.904 74 L HN -0.160 nan 8.230 nan 0.000 0.435 75 F N 0.903 120.775 119.950 -0.130 0.000 2.095 75 F HA -0.251 4.282 4.527 0.009 0.000 0.298 75 F C 2.019 177.839 175.800 0.032 0.000 1.104 75 F CA 2.120 60.177 58.000 0.095 0.000 1.232 75 F CB -0.455 38.701 39.000 0.260 0.000 0.987 75 F HN 0.220 nan 8.300 nan 0.000 0.475 76 D N -0.729 119.666 120.400 -0.008 0.000 2.264 76 D HA -0.076 4.565 4.640 0.003 0.000 0.208 76 D C 1.855 178.058 176.300 -0.161 0.000 0.966 76 D CA 1.177 55.134 54.000 -0.072 0.000 0.864 76 D CB -0.140 40.685 40.800 0.042 0.000 0.933 76 D HN 0.207 nan 8.370 nan 0.000 0.499 77 S N -0.241 115.356 115.700 -0.173 0.000 2.575 77 S HA 0.214 4.685 4.470 0.003 0.000 0.237 77 S C 1.791 176.255 174.600 -0.227 0.000 0.975 77 S CA -0.338 57.755 58.200 -0.177 0.000 0.960 77 S CB 0.448 63.558 63.200 -0.149 0.000 0.822 77 S HN 0.215 nan 8.310 nan 0.000 0.472 78 L N 1.478 122.535 121.223 -0.275 0.000 2.189 78 L HA -0.158 4.184 4.340 0.003 0.000 0.214 78 L C 2.500 179.231 176.870 -0.231 0.000 1.097 78 L CA 1.423 56.105 54.840 -0.264 0.000 0.764 78 L CB -0.283 41.617 42.059 -0.265 0.000 0.900 78 L HN 0.444 nan 8.230 nan 0.000 0.436 79 E N 0.258 120.342 120.200 -0.195 0.000 2.409 79 E HA -0.191 4.160 4.350 0.003 0.000 0.198 79 E C 1.214 177.726 176.600 -0.146 0.000 1.024 79 E CA 0.631 56.945 56.400 -0.142 0.000 0.861 79 E CB 0.231 29.861 29.700 -0.116 0.000 0.788 79 E HN 0.520 nan 8.360 nan 0.000 0.521 80 E N -0.687 119.402 120.200 -0.184 0.000 2.444 80 E HA -0.004 4.348 4.350 0.003 0.000 0.191 80 E C 1.044 177.500 176.600 -0.239 0.000 1.041 80 E CA 0.554 56.850 56.400 -0.173 0.000 0.883 80 E CB 0.700 30.307 29.700 -0.155 0.000 1.024 80 E HN 0.277 nan 8.360 nan 0.000 0.470 81 T N -3.309 111.028 114.554 -0.361 0.000 3.014 81 T HA 0.229 4.580 4.350 0.003 0.000 0.250 81 T C 1.390 175.840 174.700 -0.417 0.000 1.060 81 T CA 0.254 61.986 62.100 -0.614 0.000 1.040 81 T CB 0.686 68.659 68.868 -1.491 0.000 0.971 81 T HN 0.134 nan 8.240 nan 0.000 0.497 82 G N 0.925 109.610 108.800 -0.193 0.000 2.467 82 G HA2 0.077 4.038 3.960 0.003 0.000 0.242 82 G HA3 0.077 4.038 3.960 0.003 0.000 0.242 82 G C 0.549 175.527 174.900 0.130 0.000 1.127 82 G CA -0.187 44.906 45.100 -0.011 0.000 0.924 82 G HN 0.967 nan 8.290 nan 0.000 0.499 83 A N -0.698 122.195 122.820 0.123 0.000 2.220 83 A HA 0.539 4.861 4.320 0.003 0.000 0.211 83 A C 1.322 179.001 177.584 0.158 0.000 1.176 83 A CA 1.406 53.608 52.037 0.274 0.000 0.834 83 A CB 0.113 19.298 19.000 0.309 0.000 0.868 83 A HN 1.257 nan 8.150 nan 0.000 0.488 84 Q N 0.293 120.147 119.800 0.090 0.000 2.263 84 Q HA 0.370 4.712 4.340 0.003 0.000 0.289 84 Q C 1.013 177.055 176.000 0.070 0.000 1.061 84 Q CA 1.194 57.036 55.803 0.065 0.000 0.927 84 Q CB -0.113 28.648 28.738 0.037 0.000 1.154 84 Q HN 1.127 nan 8.270 nan 0.000 0.378 85 G N 3.297 112.134 108.800 0.062 0.000 2.212 85 G HA2 -0.365 3.596 3.960 0.003 0.000 0.266 85 G HA3 -0.365 3.596 3.960 0.003 0.000 0.266 85 G C 0.159 175.099 174.900 0.066 0.000 0.978 85 G CA 0.360 45.494 45.100 0.056 0.000 0.632 85 G HN 0.749 nan 8.290 nan 0.000 0.537 86 R N 1.345 121.901 120.500 0.093 0.000 2.491 86 R HA 0.538 4.880 4.340 0.003 0.000 0.283 86 R C 0.467 176.803 176.300 0.061 0.000 1.072 86 R CA -0.016 56.142 56.100 0.098 0.000 1.048 86 R CB 0.328 30.725 30.300 0.162 0.000 0.983 86 R HN 0.283 nan 8.270 nan 0.000 0.450 87 K N 3.472 123.897 120.400 0.042 0.000 2.258 87 K HA 0.318 4.640 4.320 0.003 0.000 0.284 87 K C -0.703 175.895 176.600 -0.003 0.000 1.051 87 K CA -0.530 55.769 56.287 0.020 0.000 0.923 87 K CB 1.020 33.531 32.500 0.019 0.000 1.046 87 K HN 0.483 nan 8.250 nan 0.000 0.474 88 V N -1.350 118.562 119.914 -0.002 0.000 3.159 88 V HA 0.954 5.075 4.120 0.003 0.000 0.308 88 V C -1.328 174.785 176.094 0.031 0.000 1.190 88 V CA -1.053 61.239 62.300 -0.013 0.000 1.037 88 V CB 1.904 33.721 31.823 -0.010 0.000 1.060 88 V HN 0.812 nan 8.190 nan 0.000 0.437 89 A N 0.596 123.474 122.820 0.096 0.000 2.589 89 A HA 0.874 5.196 4.320 0.003 0.000 0.296 89 A C -0.888 176.939 177.584 0.404 0.000 1.062 89 A CA -0.323 51.846 52.037 0.220 0.000 0.686 89 A CB 1.501 20.537 19.000 0.060 0.000 1.282 89 A HN 1.438 nan 8.150 nan 0.000 0.404 90 C N 0.590 120.160 119.300 0.450 0.000 2.667 90 C HA 0.992 5.454 4.460 0.003 0.000 0.323 90 C C -0.713 174.411 174.990 0.223 0.000 1.214 90 C CA -0.596 58.586 59.018 0.272 0.000 1.721 90 C CB 0.664 28.443 27.740 0.065 0.000 2.275 90 C HN 0.974 nan 8.230 nan 0.000 0.491 91 F N -0.402 119.444 119.950 -0.173 0.000 2.686 91 F HA 0.935 5.463 4.527 0.002 0.000 0.311 91 F C -0.237 175.383 175.800 -0.299 0.000 1.128 91 F CA -0.509 57.236 58.000 -0.424 0.000 0.946 91 F CB 1.323 39.920 39.000 -0.672 0.000 1.336 91 F HN 0.935 nan 8.300 nan 0.000 0.457 92 G N -0.230 108.466 108.800 -0.173 0.000 2.489 92 G HA2 0.477 4.439 3.960 0.003 0.000 0.291 92 G HA3 0.477 4.439 3.960 0.003 0.000 0.291 92 G C -2.362 172.437 174.900 -0.169 0.000 1.487 92 G CA -0.855 44.104 45.100 -0.235 0.000 0.795 92 G HN 0.949 nan 8.290 nan 0.000 0.513 93 C N 0.112 119.330 119.300 -0.137 0.000 2.358 93 C HA 1.033 5.495 4.460 0.003 0.000 0.342 93 C C 1.061 175.935 174.990 -0.194 0.000 1.234 93 C CA 0.785 59.740 59.018 -0.104 0.000 1.969 93 C CB 0.652 28.365 27.740 -0.044 0.000 2.346 93 C HN 1.291 nan 8.230 nan 0.000 0.525 94 G N 1.339 110.075 108.800 -0.107 0.000 2.815 94 G HA2 0.632 4.593 3.960 0.003 0.000 0.305 94 G HA3 0.632 4.593 3.960 0.003 0.000 0.305 94 G C -2.277 172.730 174.900 0.179 0.000 1.277 94 G CA 0.000 45.044 45.100 -0.095 0.000 0.795 94 G HN 0.563 nan 8.290 nan 0.000 0.528 95 D N -1.028 119.566 120.400 0.324 0.000 2.970 95 D HA 0.321 4.963 4.640 0.003 0.000 0.230 95 D C 1.170 177.588 176.300 0.197 0.000 1.276 95 D CA 0.084 54.233 54.000 0.249 0.000 0.910 95 D CB 1.922 42.854 40.800 0.221 0.000 1.590 95 D HN 0.368 nan 8.370 nan 0.000 0.551 96 S N 1.442 116.947 115.700 -0.325 0.000 2.595 96 S HA -0.130 4.342 4.470 0.003 0.000 0.235 96 S C 1.499 175.979 174.600 -0.200 0.000 0.974 96 S CA 1.025 58.887 58.200 -0.562 0.000 0.942 96 S CB -0.340 62.326 63.200 -0.890 0.000 0.766 96 S HN 0.384 nan 8.310 nan 0.000 0.536 97 S N -0.795 114.837 115.700 -0.113 0.000 2.528 97 S HA 0.214 4.686 4.470 0.003 0.000 0.219 97 S C 0.276 174.730 174.600 -0.244 0.000 0.985 97 S CA -0.645 57.440 58.200 -0.193 0.000 0.914 97 S CB -0.608 62.441 63.200 -0.253 0.000 0.776 97 S HN 0.536 nan 8.310 nan 0.000 0.526 98 Y N 2.108 122.362 120.300 -0.077 0.000 2.298 98 Y HA 0.339 4.891 4.550 0.003 0.000 0.329 98 Y C 1.870 177.696 175.900 -0.122 0.000 1.293 98 Y CA -0.342 57.708 58.100 -0.082 0.000 1.388 98 Y CB 0.490 38.920 38.460 -0.049 0.000 1.309 98 Y HN 0.107 nan 8.280 nan 0.000 0.544 99 E N 0.567 120.727 120.200 -0.067 0.000 2.077 99 E HA -0.197 4.154 4.350 0.003 0.000 0.193 99 E C -0.667 175.669 176.600 -0.440 0.000 0.989 99 E CA 1.178 57.349 56.400 -0.382 0.000 0.800 99 E CB 0.021 29.301 29.700 -0.701 0.000 0.746 99 E HN 0.556 nan 8.360 nan 0.000 0.452 100 Y N 0.183 120.556 120.300 0.120 0.000 2.854 100 Y HA 0.204 4.757 4.550 0.004 0.000 0.330 100 Y C -0.623 175.334 175.900 0.095 0.000 1.037 100 Y CA -1.409 56.736 58.100 0.075 0.000 1.263 100 Y CB 0.093 38.561 38.460 0.013 0.000 1.120 100 Y HN -0.013 nan 8.280 nan 0.000 0.532 101 F N 2.149 122.150 119.950 0.085 0.000 2.541 101 F HA 0.205 4.734 4.527 0.004 0.000 0.378 101 F C 0.832 176.621 175.800 -0.019 0.000 1.068 101 F CA -0.576 57.433 58.000 0.016 0.000 1.199 101 F CB 0.130 39.136 39.000 0.009 0.000 1.091 101 F HN 0.658 nan 8.300 nan 0.000 0.555 102 C N 4.896 123.853 119.300 -0.571 0.000 4.268 102 C HA -0.210 4.252 4.460 0.003 0.000 0.299 102 C C 2.107 176.880 174.990 -0.361 0.000 1.429 102 C CA 0.744 59.379 59.018 -0.639 0.000 2.018 102 C CB -2.485 24.646 27.740 -1.015 0.000 1.277 102 C HN 1.182 nan 8.230 nan 0.000 0.767 103 G N -0.182 108.502 108.800 -0.193 0.000 2.479 103 G HA2 0.048 4.009 3.960 0.003 0.000 0.220 103 G HA3 0.048 4.009 3.960 0.003 0.000 0.220 103 G C 1.546 176.324 174.900 -0.203 0.000 1.115 103 G CA 0.968 45.986 45.100 -0.137 0.000 0.757 103 G HN 1.046 nan 8.290 nan 0.000 0.560 104 A N 0.206 122.876 122.820 -0.249 0.000 1.930 104 A HA 0.116 4.438 4.320 0.003 0.000 0.217 104 A C 2.572 179.979 177.584 -0.295 0.000 1.175 104 A CA 1.593 53.452 52.037 -0.296 0.000 0.627 104 A CB -0.446 18.363 19.000 -0.319 0.000 0.815 104 A HN 0.246 nan 8.150 nan 0.000 0.443 105 V N 0.794 120.535 119.914 -0.289 0.000 2.332 105 V HA -0.272 3.850 4.120 0.003 0.000 0.248 105 V C 2.141 178.148 176.094 -0.145 0.000 1.055 105 V CA 2.324 64.481 62.300 -0.238 0.000 1.038 105 V CB -0.832 30.841 31.823 -0.249 0.000 0.651 105 V HN 0.489 nan 8.190 nan 0.000 0.450 106 D N 0.414 120.730 120.400 -0.141 0.000 2.117 106 D HA -0.103 4.538 4.640 0.003 0.000 0.197 106 D C 2.262 178.534 176.300 -0.047 0.000 0.987 106 D CA 1.664 55.618 54.000 -0.076 0.000 0.829 106 D CB -0.384 40.370 40.800 -0.077 0.000 0.961 106 D HN 0.439 nan 8.370 nan 0.000 0.460 107 A N 0.829 123.592 122.820 -0.095 0.000 1.877 107 A HA -0.152 4.170 4.320 0.003 0.000 0.216 107 A C 2.388 180.055 177.584 0.137 0.000 1.186 107 A CA 1.052 53.057 52.037 -0.053 0.000 0.620 107 A CB -0.764 18.081 19.000 -0.257 0.000 0.822 107 A HN 0.204 nan 8.150 nan 0.000 0.443 108 I N -0.835 119.791 120.570 0.094 0.000 2.252 108 I HA -0.236 3.936 4.170 0.003 0.000 0.245 108 I C 2.540 178.777 176.117 0.201 0.000 1.102 108 I CA 1.539 63.017 61.300 0.297 0.000 1.385 108 I CB -0.413 37.649 38.000 0.103 0.000 1.064 108 I HN 0.422 nan 8.210 nan 0.000 0.414 109 E N 0.549 120.810 120.200 0.102 0.000 2.051 109 E HA -0.281 4.071 4.350 0.003 0.000 0.192 109 E C 2.051 178.710 176.600 0.099 0.000 0.991 109 E CA 1.316 57.772 56.400 0.094 0.000 0.799 109 E CB 0.035 29.772 29.700 0.061 0.000 0.748 109 E HN 0.290 nan 8.360 nan 0.000 0.449 110 E N 1.099 121.354 120.200 0.092 0.000 2.110 110 E HA -0.229 4.123 4.350 0.003 0.000 0.193 110 E C 1.814 178.473 176.600 0.099 0.000 0.988 110 E CA 1.398 57.848 56.400 0.083 0.000 0.804 110 E CB -0.009 29.733 29.700 0.069 0.000 0.745 110 E HN -0.065 nan 8.360 nan 0.000 0.458 111 K N 0.105 120.595 120.400 0.149 0.000 2.057 111 K HA -0.062 4.259 4.320 0.003 0.000 0.207 111 K C 2.028 178.670 176.600 0.069 0.000 1.049 111 K CA 1.393 57.739 56.287 0.098 0.000 0.931 111 K CB -0.451 32.089 32.500 0.067 0.000 0.714 111 K HN 0.224 nan 8.250 nan 0.000 0.440 112 L N 0.498 121.787 121.223 0.110 0.000 2.046 112 L HA -0.181 4.161 4.340 0.003 0.000 0.208 112 L C 2.615 179.534 176.870 0.082 0.000 1.077 112 L CA 1.552 56.458 54.840 0.110 0.000 0.747 112 L CB -0.427 41.714 42.059 0.137 0.000 0.896 112 L HN 0.242 nan 8.230 nan 0.000 0.432 113 K N 0.066 120.511 120.400 0.075 0.000 2.057 113 K HA -0.172 4.149 4.320 0.003 0.000 0.207 113 K C 1.874 178.502 176.600 0.047 0.000 1.049 113 K CA 1.491 57.813 56.287 0.059 0.000 0.931 113 K CB 0.048 32.581 32.500 0.055 0.000 0.714 113 K HN 0.277 nan 8.250 nan 0.000 0.440 114 N N 0.754 119.480 118.700 0.043 0.000 2.331 114 N HA -0.089 4.652 4.740 0.003 0.000 0.180 114 N C 1.410 176.933 175.510 0.022 0.000 1.019 114 N CA 0.762 53.829 53.050 0.030 0.000 0.881 114 N CB 0.000 38.502 38.487 0.025 0.000 0.972 114 N HN 0.201 nan 8.380 nan 0.000 0.435 115 L N -0.325 120.914 121.223 0.027 0.000 2.610 115 L HA 0.131 4.473 4.340 0.003 0.000 0.232 115 L C 1.114 178.006 176.870 0.036 0.000 1.149 115 L CA 0.252 55.105 54.840 0.022 0.000 0.872 115 L CB -0.397 41.675 42.059 0.023 0.000 0.992 115 L HN 0.196 nan 8.230 nan 0.000 0.447 116 G N -0.166 108.659 108.800 0.040 0.000 2.136 116 G HA2 -0.256 3.706 3.960 0.003 0.000 0.242 116 G HA3 -0.256 3.706 3.960 0.003 0.000 0.242 116 G C 0.391 175.323 174.900 0.053 0.000 0.989 116 G CA 0.021 45.145 45.100 0.041 0.000 0.682 116 G HN 0.508 nan 8.290 nan 0.000 0.522 117 A N -0.373 122.488 122.820 0.068 0.000 2.346 117 A HA 0.633 4.954 4.320 0.003 0.000 0.252 117 A C 0.552 178.171 177.584 0.059 0.000 1.089 117 A CA 0.458 52.543 52.037 0.080 0.000 0.797 117 A CB 0.443 19.508 19.000 0.108 0.000 1.047 117 A HN 0.595 nan 8.150 nan 0.000 0.494 118 E N 0.955 121.186 120.200 0.052 0.000 2.035 118 E HA 0.352 4.704 4.350 0.003 0.000 0.271 118 E C -1.258 175.363 176.600 0.034 0.000 0.953 118 E CA -0.558 55.865 56.400 0.038 0.000 0.777 118 E CB 0.240 29.957 29.700 0.029 0.000 1.104 118 E HN 0.447 nan 8.360 nan 0.000 0.408 119 I N 5.877 126.471 120.570 0.040 0.000 2.471 119 I HA -0.103 4.068 4.170 0.003 0.000 0.294 119 I C 1.422 177.553 176.117 0.022 0.000 1.123 119 I CA 0.361 61.687 61.300 0.044 0.000 1.336 119 I CB 0.863 38.900 38.000 0.062 0.000 1.430 119 I HN 0.477 nan 8.210 nan 0.000 0.533 120 V N 2.981 122.893 119.914 -0.004 0.000 2.871 120 V HA 0.022 4.144 4.120 0.003 0.000 0.256 120 V C 0.693 176.752 176.094 -0.059 0.000 1.082 120 V CA 0.846 63.123 62.300 -0.039 0.000 1.105 120 V CB -0.643 31.136 31.823 -0.073 0.000 0.713 120 V HN 0.748 nan 8.190 nan 0.000 0.473 121 Q N -0.268 119.506 119.800 -0.042 0.000 2.391 121 Q HA 0.363 4.705 4.340 0.003 0.000 0.279 121 Q C -1.382 174.693 176.000 0.125 0.000 1.028 121 Q CA -0.561 55.226 55.803 -0.026 0.000 0.836 121 Q CB 1.965 30.559 28.738 -0.241 0.000 1.414 121 Q HN 0.390 nan 8.270 nan 0.000 0.397 122 D N 1.011 121.506 120.400 0.159 0.000 2.449 122 D HA 0.217 4.859 4.640 0.003 0.000 0.236 122 D C 0.115 176.633 176.300 0.365 0.000 1.149 122 D CA 0.725 54.845 54.000 0.199 0.000 0.878 122 D CB 0.616 41.512 40.800 0.159 0.000 1.198 122 D HN 0.684 nan 8.370 nan 0.000 0.446 123 G N 0.756 109.699 108.800 0.238 0.000 2.432 123 G HA2 0.246 4.207 3.960 0.003 0.000 0.239 123 G HA3 0.246 4.207 3.960 0.003 0.000 0.239 123 G C -0.209 174.712 174.900 0.034 0.000 1.291 123 G CA -0.417 44.795 45.100 0.187 0.000 0.863 123 G HN 0.335 nan 8.290 nan 0.000 0.560 124 L N 2.106 123.122 121.223 -0.345 0.000 2.278 124 L HA 0.469 4.810 4.340 0.003 0.000 0.287 124 L C 0.440 177.092 176.870 -0.364 0.000 1.072 124 L CA -0.334 54.094 54.840 -0.687 0.000 0.819 124 L CB 0.391 41.542 42.059 -1.512 0.000 1.176 124 L HN 0.498 nan 8.230 nan 0.000 0.435 125 R N 6.169 126.536 120.500 -0.222 0.000 2.337 125 R HA 0.546 4.887 4.340 0.003 0.000 0.319 125 R C -0.991 175.277 176.300 -0.053 0.000 0.954 125 R CA -0.515 55.434 56.100 -0.250 0.000 0.840 125 R CB 1.320 31.435 30.300 -0.309 0.000 1.164 125 R HN 0.619 nan 8.270 nan 0.000 0.472 126 I N 2.072 122.615 120.570 -0.046 0.000 2.321 126 I HA 0.126 4.298 4.170 0.003 0.000 0.291 126 I C -0.233 176.025 176.117 0.235 0.000 0.998 126 I CA -0.556 60.795 61.300 0.085 0.000 1.227 126 I CB 1.471 39.478 38.000 0.011 0.000 1.368 126 I HN 0.418 nan 8.210 nan 0.000 0.466 127 D N 5.571 126.141 120.400 0.282 0.000 2.274 127 D HA 0.565 5.207 4.640 0.003 0.000 0.239 127 D C 0.328 176.662 176.300 0.056 0.000 1.104 127 D CA 0.702 54.821 54.000 0.199 0.000 0.840 127 D CB 1.201 41.956 40.800 -0.074 0.000 1.100 127 D HN 0.804 nan 8.370 nan 0.000 0.477 128 G N 3.757 112.581 108.800 0.041 0.000 2.660 128 G HA2 -0.180 3.781 3.960 0.003 0.000 0.215 128 G HA3 -0.180 3.781 3.960 0.003 0.000 0.215 128 G C -0.425 174.469 174.900 -0.010 0.000 1.345 128 G CA -0.467 44.633 45.100 -0.002 0.000 0.877 128 G HN 0.612 nan 8.290 nan 0.000 0.549 129 D N 1.544 121.923 120.400 -0.035 0.000 2.417 129 D HA 0.263 4.905 4.640 0.003 0.000 0.250 129 D C -0.226 176.031 176.300 -0.071 0.000 1.166 129 D CA -0.714 53.244 54.000 -0.069 0.000 0.881 129 D CB 1.430 42.173 40.800 -0.096 0.000 1.164 129 D HN 0.110 nan 8.370 nan 0.000 0.467 130 P HA -0.105 nan 4.420 nan 0.000 0.220 130 P C 1.027 178.311 177.300 -0.027 0.000 1.148 130 P CA 0.711 63.818 63.100 0.012 0.000 0.803 130 P CB 0.358 32.147 31.700 0.148 0.000 0.782 131 R N 0.124 120.431 120.500 -0.321 0.000 2.241 131 R HA 0.020 4.362 4.340 0.003 0.000 0.224 131 R C 2.072 178.321 176.300 -0.086 0.000 1.101 131 R CA 1.233 57.143 56.100 -0.317 0.000 0.995 131 R CB -0.595 29.431 30.300 -0.456 0.000 0.870 131 R HN 0.160 nan 8.270 nan 0.000 0.463 132 A N -0.306 122.476 122.820 -0.064 0.000 2.345 132 A HA 0.392 4.714 4.320 0.003 0.000 0.225 132 A C 1.156 178.739 177.584 -0.002 0.000 1.243 132 A CA 0.436 52.456 52.037 -0.028 0.000 0.875 132 A CB 0.417 19.396 19.000 -0.035 0.000 0.929 132 A HN 0.240 nan 8.150 nan 0.000 0.502 133 A N -0.649 122.184 122.820 0.021 0.000 2.594 133 A HA 0.358 4.680 4.320 0.003 0.000 0.292 133 A C 1.409 179.027 177.584 0.057 0.000 1.026 133 A CA 0.215 52.272 52.037 0.032 0.000 0.983 133 A CB -0.349 18.668 19.000 0.027 0.000 1.233 133 A HN 0.395 nan 8.150 nan 0.000 0.519 134 R N 0.654 121.203 120.500 0.082 0.000 2.117 134 R HA -0.209 4.132 4.340 0.003 0.000 0.243 134 R C 0.853 177.183 176.300 0.050 0.000 1.143 134 R CA 2.358 58.517 56.100 0.099 0.000 0.968 134 R CB -0.135 30.242 30.300 0.127 0.000 0.863 134 R HN 0.439 nan 8.270 nan 0.000 0.444 135 D N 0.446 120.868 120.400 0.037 0.000 2.144 135 D HA -0.148 4.494 4.640 0.003 0.000 0.199 135 D C 1.378 177.698 176.300 0.034 0.000 0.984 135 D CA 1.143 55.158 54.000 0.025 0.000 0.834 135 D CB -0.368 40.441 40.800 0.016 0.000 0.955 135 D HN 0.302 nan 8.370 nan 0.000 0.465 136 D N 0.266 120.688 120.400 0.038 0.000 2.144 136 D HA -0.051 4.591 4.640 0.003 0.000 0.200 136 D C 2.324 178.667 176.300 0.071 0.000 0.978 136 D CA 0.310 54.340 54.000 0.051 0.000 0.833 136 D CB -0.056 40.763 40.800 0.032 0.000 0.961 136 D HN 0.279 nan 8.370 nan 0.000 0.470 137 I N 0.347 120.939 120.570 0.035 0.000 2.142 137 I HA -0.224 3.948 4.170 0.003 0.000 0.240 137 I C 2.496 178.662 176.117 0.083 0.000 1.078 137 I CA 0.642 61.951 61.300 0.015 0.000 1.343 137 I CB -0.326 37.650 38.000 -0.040 0.000 1.046 137 I HN -0.132 nan 8.210 nan 0.000 0.405 138 V N 1.219 121.160 119.914 0.045 0.000 2.392 138 V HA -0.235 3.886 4.120 0.003 0.000 0.249 138 V C 2.509 178.653 176.094 0.083 0.000 1.059 138 V CA 2.260 64.586 62.300 0.044 0.000 1.051 138 V CB -1.276 30.556 31.823 0.015 0.000 0.658 138 V HN 0.611 nan 8.190 nan 0.000 0.455 139 G N -2.068 106.783 108.800 0.085 0.000 2.448 139 G HA2 -0.283 3.679 3.960 0.003 0.000 0.218 139 G HA3 -0.283 3.679 3.960 0.003 0.000 0.218 139 G C 1.339 176.348 174.900 0.182 0.000 1.135 139 G CA 0.475 45.625 45.100 0.083 0.000 0.784 139 G HN 0.655 nan 8.290 nan 0.000 0.543 140 W N 1.444 122.742 121.300 -0.004 0.000 2.409 140 W HA 0.216 4.877 4.660 0.002 0.000 0.299 140 W C 2.626 179.126 176.519 -0.033 0.000 1.203 140 W CA 1.621 58.960 57.345 -0.010 0.000 1.298 140 W CB 0.013 29.455 29.460 -0.031 0.000 1.127 140 W HN 0.190 nan 8.180 nan 0.000 0.528 141 A N -0.533 122.402 122.820 0.191 0.000 1.940 141 A HA -0.302 4.020 4.320 0.003 0.000 0.219 141 A C 1.756 179.250 177.584 -0.150 0.000 1.176 141 A CA 2.178 54.190 52.037 -0.042 0.000 0.631 141 A CB -1.472 17.526 19.000 -0.002 0.000 0.814 141 A HN 0.680 nan 8.150 nan 0.000 0.446 142 H N -0.138 118.857 119.070 -0.125 0.000 2.321 142 H HA -0.121 4.437 4.556 0.003 0.000 0.300 142 H C 1.412 176.645 175.328 -0.159 0.000 1.087 142 H CA 1.864 57.839 56.048 -0.123 0.000 1.319 142 H CB -0.037 29.688 29.762 -0.062 0.000 1.379 142 H HN 0.383 nan 8.280 nan 0.000 0.501 143 D N 0.268 120.665 120.400 -0.005 0.000 2.178 143 D HA -0.144 4.497 4.640 0.003 0.000 0.202 143 D C 2.435 178.545 176.300 -0.317 0.000 0.974 143 D CA 1.360 55.294 54.000 -0.109 0.000 0.841 143 D CB -0.372 40.395 40.800 -0.054 0.000 0.953 143 D HN 0.487 nan 8.370 nan 0.000 0.478 144 V N 0.033 119.643 119.914 -0.508 0.000 2.358 144 V HA -0.166 3.955 4.120 0.003 0.000 0.246 144 V C 2.175 178.065 176.094 -0.341 0.000 1.047 144 V CA 1.153 63.147 62.300 -0.511 0.000 1.035 144 V CB -0.514 30.870 31.823 -0.732 0.000 0.658 144 V HN -0.051 nan 8.190 nan 0.000 0.452 145 R N 1.138 121.425 120.500 -0.355 0.000 2.117 145 R HA -0.085 4.257 4.340 0.003 0.000 0.243 145 R C 2.417 178.607 176.300 -0.184 0.000 1.143 145 R CA 1.757 57.705 56.100 -0.253 0.000 0.968 145 R CB -0.999 29.128 30.300 -0.287 0.000 0.863 145 R HN 0.664 nan 8.270 nan 0.000 0.444 146 G N -0.182 108.457 108.800 -0.269 0.000 2.572 146 G HA2 -0.065 3.896 3.960 0.003 0.000 0.216 146 G HA3 -0.065 3.896 3.960 0.003 0.000 0.216 146 G C 1.156 175.982 174.900 -0.123 0.000 1.133 146 G CA 0.482 45.462 45.100 -0.199 0.000 0.791 146 G HN 0.384 nan 8.290 nan 0.000 0.538 147 A N -0.376 122.363 122.820 -0.134 0.000 2.275 147 A HA 0.577 4.898 4.320 0.003 0.000 0.212 147 A C 0.928 178.471 177.584 -0.068 0.000 1.201 147 A CA -0.220 51.759 52.037 -0.096 0.000 0.843 147 A CB 0.035 18.962 19.000 -0.121 0.000 0.873 147 A HN 0.312 nan 8.150 nan 0.000 0.492 148 I N 0.000 120.535 120.570 -0.058 0.000 2.984 148 I HA 0.000 4.172 4.170 0.003 0.000 0.288 148 I CA 0.000 61.288 61.300 -0.020 0.000 1.566 148 I CB 0.000 38.013 38.000 0.021 0.000 1.214 148 I HN 0.000 nan 8.210 nan 0.000 0.494