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 5ull_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIVYWSGTG NTEKMAELIA KGIIESGKDV NTINVSDVNI DELLNEDILI DATA SEQUENCE LGCSAMGDEV LEESEFEPFI EEISTKISGK KVALFGSYGW GDGKWMRDFE DATA SEQUENCE ERMNGYGCVV VETPLIVQNE PDEAEQDCIE FGKKIANI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.332 176.300 0.054 0.000 1.140 1 M CA 0.000 55.321 55.300 0.034 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 K N 1.569 122.016 120.400 0.077 0.000 2.427 2 K HA 0.787 5.106 4.320 -0.001 0.000 0.252 2 K C -1.604 175.090 176.600 0.156 0.000 0.931 2 K CA -0.644 55.707 56.287 0.107 0.000 0.793 2 K CB 2.837 35.401 32.500 0.106 0.000 1.211 2 K HN 0.536 nan 8.250 nan 0.000 0.426 3 I N 2.794 123.480 120.570 0.194 0.000 2.382 3 I HA 0.265 4.434 4.170 -0.001 0.000 0.286 3 I C -0.703 175.636 176.117 0.370 0.000 1.002 3 I CA -1.117 60.364 61.300 0.302 0.000 1.135 3 I CB 1.836 39.996 38.000 0.265 0.000 1.288 3 I HN 0.167 nan 8.210 nan 0.000 0.448 4 V N 7.511 127.661 119.914 0.394 0.000 2.459 4 V HA 0.502 4.621 4.120 -0.001 0.000 0.295 4 V C -0.768 175.581 176.094 0.424 0.000 1.029 4 V CA -0.556 61.906 62.300 0.270 0.000 0.874 4 V CB 1.339 33.226 31.823 0.106 0.000 0.985 4 V HN 0.655 nan 8.190 nan 0.000 0.438 5 Y N 2.355 122.799 120.300 0.240 0.000 2.655 5 Y HA 0.806 5.356 4.550 -0.001 0.000 0.336 5 Y C -1.559 174.479 175.900 0.229 0.000 1.154 5 Y CA -2.105 56.134 58.100 0.231 0.000 1.055 5 Y CB 1.456 40.037 38.460 0.202 0.000 1.295 5 Y HN 0.612 nan 8.280 nan 0.000 0.465 6 W N 1.720 123.052 121.300 0.055 0.000 2.839 6 W HA 0.728 5.388 4.660 -0.001 0.000 0.334 6 W C -1.584 174.992 176.519 0.095 0.000 1.064 6 W CA -0.711 56.632 57.345 -0.004 0.000 1.236 6 W CB 2.306 31.768 29.460 0.003 0.000 1.405 6 W HN 0.733 nan 8.180 nan 0.000 0.478 7 S N 3.308 118.514 115.700 -0.823 0.000 2.619 7 S HA 0.481 4.951 4.470 -0.001 0.000 0.280 7 S C 0.437 174.319 174.600 -1.196 0.000 1.150 7 S CA 0.022 57.815 58.200 -0.679 0.000 0.978 7 S CB 1.161 64.269 63.200 -0.154 0.000 1.041 7 S HN 0.852 nan 8.310 nan 0.000 0.485 8 G N 1.619 109.813 108.800 -1.009 0.000 2.492 8 G HA2 0.052 4.011 3.960 -0.001 0.000 0.214 8 G HA3 0.052 4.011 3.960 -0.001 0.000 0.214 8 G C 1.081 175.835 174.900 -0.243 0.000 1.147 8 G CA 1.059 45.808 45.100 -0.586 0.000 0.809 8 G HN 0.902 nan 8.290 nan 0.000 0.533 9 T N -4.519 109.926 114.554 -0.181 0.000 3.043 9 T HA 0.442 4.791 4.350 -0.001 0.000 0.272 9 T C 1.568 176.206 174.700 -0.102 0.000 0.990 9 T CA 0.884 62.921 62.100 -0.106 0.000 0.897 9 T CB 0.717 69.549 68.868 -0.061 0.000 1.111 9 T HN 1.303 nan 8.240 nan 0.000 0.529 10 G N 1.538 110.261 108.800 -0.128 0.000 2.184 10 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.206 10 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.206 10 G C 0.740 175.587 174.900 -0.087 0.000 0.995 10 G CA 0.259 45.300 45.100 -0.099 0.000 0.651 10 G HN 0.543 nan 8.290 nan 0.000 0.511 11 N N 0.132 118.782 118.700 -0.083 0.000 2.080 11 N HA -0.054 4.685 4.740 -0.001 0.000 0.189 11 N C 2.116 177.607 175.510 -0.032 0.000 1.036 11 N CA 1.731 54.744 53.050 -0.061 0.000 0.846 11 N CB -0.208 38.237 38.487 -0.069 0.000 1.015 11 N HN 0.329 nan 8.380 nan 0.000 0.423 12 T N 0.622 115.166 114.554 -0.017 0.000 2.915 12 T HA -0.138 4.211 4.350 -0.001 0.000 0.269 12 T C 1.632 176.324 174.700 -0.013 0.000 1.071 12 T CA 0.864 63.004 62.100 0.066 0.000 1.132 12 T CB -0.148 68.760 68.868 0.067 0.000 0.878 12 T HN 0.332 nan 8.240 nan 0.000 0.479 13 E N 0.900 121.003 120.200 -0.161 0.000 2.077 13 E HA -0.213 4.136 4.350 -0.001 0.000 0.193 13 E C 2.184 178.611 176.600 -0.289 0.000 0.989 13 E CA 1.135 57.276 56.400 -0.431 0.000 0.800 13 E CB -0.001 29.567 29.700 -0.221 0.000 0.746 13 E HN 0.145 nan 8.360 nan 0.000 0.452 14 K N 0.503 120.817 120.400 -0.144 0.000 2.097 14 K HA -0.093 4.227 4.320 -0.001 0.000 0.205 14 K C 1.997 178.543 176.600 -0.091 0.000 1.050 14 K CA 1.544 57.770 56.287 -0.102 0.000 0.938 14 K CB -0.189 32.271 32.500 -0.067 0.000 0.718 14 K HN 0.175 nan 8.250 nan 0.000 0.442 15 M N -0.329 119.243 119.600 -0.046 0.000 2.086 15 M HA -0.146 4.333 4.480 -0.001 0.000 0.261 15 M C 2.203 178.397 176.300 -0.177 0.000 1.067 15 M CA 1.807 57.082 55.300 -0.041 0.000 1.116 15 M CB -0.430 32.247 32.600 0.129 0.000 1.348 15 M HN 0.267 nan 8.290 nan 0.000 0.407 16 A N 0.420 123.147 122.820 -0.155 0.000 1.883 16 A HA -0.209 4.110 4.320 -0.001 0.000 0.217 16 A C 1.917 179.384 177.584 -0.195 0.000 1.186 16 A CA 1.959 53.849 52.037 -0.246 0.000 0.624 16 A CB -0.785 18.066 19.000 -0.249 0.000 0.822 16 A HN 0.558 nan 8.150 nan 0.000 0.444 17 E N -0.312 119.786 120.200 -0.170 0.000 2.077 17 E HA -0.160 4.189 4.350 -0.001 0.000 0.193 17 E C 1.950 178.498 176.600 -0.085 0.000 0.989 17 E CA 1.243 57.579 56.400 -0.107 0.000 0.800 17 E CB -0.298 29.346 29.700 -0.093 0.000 0.746 17 E HN 0.646 nan 8.360 nan 0.000 0.452 18 L N 0.540 121.708 121.223 -0.093 0.000 2.109 18 L HA -0.139 4.200 4.340 -0.001 0.000 0.207 18 L C 2.394 179.222 176.870 -0.071 0.000 1.086 18 L CA 0.724 55.522 54.840 -0.069 0.000 0.760 18 L CB -0.256 41.767 42.059 -0.060 0.000 0.910 18 L HN 0.145 nan 8.230 nan 0.000 0.437 19 I N -0.053 120.446 120.570 -0.117 0.000 2.226 19 I HA -0.275 3.894 4.170 -0.001 0.000 0.245 19 I C 2.795 178.863 176.117 -0.081 0.000 1.100 19 I CA 1.154 62.389 61.300 -0.108 0.000 1.374 19 I CB -0.437 37.424 38.000 -0.232 0.000 1.057 19 I HN 0.196 nan 8.210 nan 0.000 0.413 20 A N 0.607 123.381 122.820 -0.077 0.000 1.933 20 A HA -0.261 4.058 4.320 -0.001 0.000 0.218 20 A C 2.379 179.943 177.584 -0.034 0.000 1.175 20 A CA 1.814 53.826 52.037 -0.042 0.000 0.628 20 A CB -0.525 18.460 19.000 -0.025 0.000 0.814 20 A HN 0.335 nan 8.150 nan 0.000 0.444 21 K N -0.661 119.717 120.400 -0.036 0.000 2.103 21 K HA -0.135 4.184 4.320 -0.001 0.000 0.207 21 K C 1.999 178.584 176.600 -0.025 0.000 1.048 21 K CA 1.402 57.673 56.287 -0.027 0.000 0.930 21 K CB -0.484 32.000 32.500 -0.028 0.000 0.716 21 K HN 0.419 nan 8.250 nan 0.000 0.444 22 G N 1.063 109.845 108.800 -0.029 0.000 2.408 22 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.217 22 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.217 22 G C 1.471 176.352 174.900 -0.032 0.000 1.150 22 G CA 0.741 45.825 45.100 -0.026 0.000 0.776 22 G HN 0.246 nan 8.290 nan 0.000 0.542 23 I N 0.457 121.004 120.570 -0.039 0.000 2.252 23 I HA -0.095 4.075 4.170 -0.001 0.000 0.245 23 I C 2.617 178.720 176.117 -0.024 0.000 1.102 23 I CA 0.721 61.999 61.300 -0.037 0.000 1.385 23 I CB -0.167 37.810 38.000 -0.038 0.000 1.064 23 I HN 0.142 nan 8.210 nan 0.000 0.414 24 I N 0.599 121.158 120.570 -0.019 0.000 2.226 24 I HA -0.264 3.905 4.170 -0.001 0.000 0.245 24 I C 2.387 178.496 176.117 -0.013 0.000 1.100 24 I CA 1.454 62.746 61.300 -0.013 0.000 1.374 24 I CB -0.449 37.544 38.000 -0.011 0.000 1.057 24 I HN 0.233 nan 8.210 nan 0.000 0.413 25 E N 0.495 120.686 120.200 -0.015 0.000 2.209 25 E HA -0.170 4.179 4.350 -0.001 0.000 0.196 25 E C 2.037 178.629 176.600 -0.013 0.000 0.993 25 E CA 1.279 57.671 56.400 -0.013 0.000 0.819 25 E CB -0.084 29.608 29.700 -0.013 0.000 0.745 25 E HN 0.383 nan 8.360 nan 0.000 0.477 26 S N -0.751 114.939 115.700 -0.017 0.000 2.607 26 S HA 0.090 4.559 4.470 -0.001 0.000 0.224 26 S C 1.252 175.843 174.600 -0.015 0.000 0.969 26 S CA 0.564 58.754 58.200 -0.018 0.000 0.927 26 S CB 0.572 63.758 63.200 -0.025 0.000 0.772 26 S HN 0.523 nan 8.310 nan 0.000 0.533 27 G N 1.471 110.264 108.800 -0.012 0.000 2.141 27 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.242 27 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.242 27 G C -0.171 174.723 174.900 -0.008 0.000 0.982 27 G CA -0.171 44.923 45.100 -0.009 0.000 0.662 27 G HN 0.467 nan 8.290 nan 0.000 0.527 28 K N -0.058 120.336 120.400 -0.010 0.000 2.221 28 K HA 0.529 4.849 4.320 -0.001 0.000 0.243 28 K C -0.939 175.658 176.600 -0.005 0.000 0.968 28 K CA -1.035 55.247 56.287 -0.008 0.000 0.846 28 K CB 1.510 34.004 32.500 -0.012 0.000 1.141 28 K HN 0.061 nan 8.250 nan 0.000 0.434 29 D N 1.155 121.555 120.400 0.000 0.000 2.283 29 D HA 0.424 5.063 4.640 -0.001 0.000 0.248 29 D C -1.409 174.897 176.300 0.009 0.000 1.072 29 D CA -0.242 53.761 54.000 0.005 0.000 0.929 29 D CB 1.737 42.542 40.800 0.008 0.000 1.182 29 D HN 0.166 nan 8.370 nan 0.000 0.433 30 V N 2.502 122.424 119.914 0.014 0.000 3.077 30 V HA 0.437 4.556 4.120 -0.001 0.000 0.299 30 V C -1.690 174.425 176.094 0.034 0.000 1.276 30 V CA -0.689 61.625 62.300 0.024 0.000 0.993 30 V CB 2.319 34.151 31.823 0.016 0.000 1.076 30 V HN 0.645 nan 8.190 nan 0.000 0.434 31 N N 1.711 120.442 118.700 0.052 0.000 2.296 31 N HA 0.674 5.413 4.740 -0.001 0.000 0.294 31 N C -1.014 174.558 175.510 0.102 0.000 1.033 31 N CA -0.421 52.668 53.050 0.065 0.000 0.839 31 N CB 2.212 40.733 38.487 0.057 0.000 1.395 31 N HN 0.860 nan 8.380 nan 0.000 0.479 32 T N 0.130 114.758 114.554 0.123 0.000 2.771 32 T HA 0.630 4.979 4.350 -0.001 0.000 0.291 32 T C -0.107 174.736 174.700 0.238 0.000 0.954 32 T CA -0.479 61.752 62.100 0.218 0.000 1.045 32 T CB 0.057 69.046 68.868 0.202 0.000 0.917 32 T HN 0.268 nan 8.240 nan 0.000 0.484 33 I N 3.333 124.044 120.570 0.235 0.000 2.466 33 I HA 0.351 4.521 4.170 -0.001 0.000 0.289 33 I C 0.265 176.279 176.117 -0.171 0.000 1.026 33 I CA -1.077 60.261 61.300 0.064 0.000 1.078 33 I CB 1.842 39.854 38.000 0.020 0.000 1.249 33 I HN 0.658 nan 8.210 nan 0.000 0.429 34 N N 4.272 122.778 118.700 -0.323 0.000 2.513 34 N HA 0.018 4.757 4.740 -0.001 0.000 0.268 34 N C 1.045 176.331 175.510 -0.372 0.000 1.180 34 N CA 0.235 52.894 53.050 -0.653 0.000 0.948 34 N CB 1.947 40.194 38.487 -0.399 0.000 1.083 34 N HN 0.604 nan 8.380 nan 0.000 0.455 35 V N 3.749 123.453 119.914 -0.349 0.000 2.439 35 V HA -0.297 3.822 4.120 -0.001 0.000 0.253 35 V C 2.273 178.241 176.094 -0.209 0.000 1.074 35 V CA 2.915 65.027 62.300 -0.314 0.000 1.076 35 V CB -0.673 31.053 31.823 -0.162 0.000 0.664 35 V HN 0.877 nan 8.190 nan 0.000 0.461 36 S N -0.769 114.873 115.700 -0.097 0.000 2.447 36 S HA -0.145 4.325 4.470 -0.001 0.000 0.233 36 S C 1.350 175.916 174.600 -0.057 0.000 1.006 36 S CA 1.369 59.543 58.200 -0.044 0.000 0.957 36 S CB -0.337 62.864 63.200 0.002 0.000 0.773 36 S HN 0.744 nan 8.310 nan 0.000 0.507 37 D N 0.800 121.150 120.400 -0.083 0.000 2.398 37 D HA 0.276 4.915 4.640 -0.001 0.000 0.210 37 D C 0.207 176.475 176.300 -0.054 0.000 1.094 37 D CA -0.083 53.884 54.000 -0.055 0.000 0.839 37 D CB 0.565 41.339 40.800 -0.044 0.000 0.963 37 D HN 0.311 nan 8.370 nan 0.000 0.506 38 V N 1.648 121.507 119.914 -0.092 0.000 2.715 38 V HA 0.080 4.199 4.120 -0.001 0.000 0.299 38 V C 0.164 176.251 176.094 -0.011 0.000 1.054 38 V CA -0.411 61.848 62.300 -0.069 0.000 1.077 38 V CB 1.325 33.051 31.823 -0.161 0.000 0.972 38 V HN 0.064 nan 8.190 nan 0.000 0.484 39 N N 6.510 125.222 118.700 0.020 0.000 2.485 39 N HA 0.153 4.892 4.740 -0.001 0.000 0.243 39 N C 0.884 176.433 175.510 0.065 0.000 0.987 39 N CA -0.701 52.370 53.050 0.036 0.000 0.940 39 N CB 1.146 39.650 38.487 0.028 0.000 1.122 39 N HN 0.618 nan 8.380 nan 0.000 0.509 40 I N 2.759 123.380 120.570 0.084 0.000 2.151 40 I HA -0.292 3.878 4.170 -0.001 0.000 0.243 40 I C 1.568 177.723 176.117 0.062 0.000 1.080 40 I CA 1.294 62.656 61.300 0.103 0.000 1.339 40 I CB -0.798 37.250 38.000 0.080 0.000 1.039 40 I HN 0.581 nan 8.210 nan 0.000 0.409 41 D N 0.747 121.171 120.400 0.040 0.000 2.104 41 D HA -0.193 4.447 4.640 -0.001 0.000 0.194 41 D C 2.005 178.324 176.300 0.032 0.000 0.994 41 D CA 1.138 55.154 54.000 0.027 0.000 0.830 41 D CB -0.157 40.655 40.800 0.019 0.000 0.959 41 D HN 0.375 nan 8.370 nan 0.000 0.452 42 E N 0.744 120.966 120.200 0.037 0.000 2.051 42 E HA -0.135 4.214 4.350 -0.001 0.000 0.192 42 E C 2.332 178.962 176.600 0.049 0.000 0.991 42 E CA 0.208 56.630 56.400 0.037 0.000 0.799 42 E CB -0.521 29.201 29.700 0.036 0.000 0.748 42 E HN 0.190 nan 8.360 nan 0.000 0.449 43 L N 1.069 122.332 121.223 0.068 0.000 2.043 43 L HA -0.168 4.171 4.340 -0.001 0.000 0.212 43 L C 2.232 179.146 176.870 0.074 0.000 1.075 43 L CA 1.442 56.336 54.840 0.091 0.000 0.752 43 L CB -0.449 41.698 42.059 0.146 0.000 0.891 43 L HN 0.087 nan 8.230 nan 0.000 0.432 44 L N -0.393 120.862 121.223 0.053 0.000 2.456 44 L HA -0.124 4.215 4.340 -0.001 0.000 0.224 44 L C 1.739 178.625 176.870 0.026 0.000 1.148 44 L CA 0.373 55.232 54.840 0.031 0.000 0.825 44 L CB -0.747 41.320 42.059 0.012 0.000 0.937 44 L HN 0.392 nan 8.230 nan 0.000 0.450 45 N N -0.478 118.240 118.700 0.029 0.000 2.446 45 N HA -0.030 4.709 4.740 -0.001 0.000 0.179 45 N C 0.518 176.043 175.510 0.025 0.000 1.054 45 N CA 0.481 53.544 53.050 0.023 0.000 0.905 45 N CB 0.184 38.684 38.487 0.022 0.000 0.973 45 N HN 0.302 nan 8.380 nan 0.000 0.448 46 E N 0.850 121.071 120.200 0.035 0.000 2.373 46 E HA -0.049 4.301 4.350 -0.001 0.000 0.267 46 E C 0.492 177.110 176.600 0.030 0.000 1.032 46 E CA 0.044 56.466 56.400 0.037 0.000 0.889 46 E CB 1.203 30.936 29.700 0.054 0.000 0.984 46 E HN 0.148 nan 8.360 nan 0.000 0.425 47 D N 2.077 122.491 120.400 0.023 0.000 2.123 47 D HA -0.034 4.605 4.640 -0.001 0.000 0.200 47 D C 0.163 176.475 176.300 0.019 0.000 0.976 47 D CA 0.905 54.914 54.000 0.016 0.000 0.831 47 D CB 0.335 41.140 40.800 0.008 0.000 0.974 47 D HN 0.340 nan 8.370 nan 0.000 0.469 48 I N 1.304 121.889 120.570 0.024 0.000 2.433 48 I HA 0.252 4.421 4.170 -0.001 0.000 0.292 48 I C -0.708 175.445 176.117 0.061 0.000 1.001 48 I CA -0.822 60.495 61.300 0.029 0.000 1.119 48 I CB 2.224 40.228 38.000 0.008 0.000 1.289 48 I HN -0.133 nan 8.210 nan 0.000 0.438 49 L N 7.129 128.401 121.223 0.081 0.000 2.272 49 L HA 0.529 4.868 4.340 -0.001 0.000 0.289 49 L C -0.501 176.474 176.870 0.175 0.000 1.032 49 L CA -0.488 54.433 54.840 0.135 0.000 0.810 49 L CB 1.270 43.411 42.059 0.136 0.000 1.205 49 L HN 0.470 nan 8.230 nan 0.000 0.422 50 I N 5.402 126.112 120.570 0.233 0.000 2.330 50 I HA 0.350 4.520 4.170 -0.001 0.000 0.286 50 I C -0.477 175.939 176.117 0.498 0.000 1.025 50 I CA -0.156 61.340 61.300 0.328 0.000 1.197 50 I CB 0.895 39.050 38.000 0.260 0.000 1.358 50 I HN 0.387 nan 8.210 nan 0.000 0.467 51 L N 6.056 127.590 121.223 0.519 0.000 2.341 51 L HA 0.856 5.195 4.340 -0.001 0.000 0.278 51 L C 0.240 177.253 176.870 0.239 0.000 1.005 51 L CA -0.600 54.569 54.840 0.548 0.000 0.818 51 L CB 1.903 44.354 42.059 0.653 0.000 1.259 51 L HN 0.619 nan 8.230 nan 0.000 0.418 52 G N 0.866 109.573 108.800 -0.155 0.000 2.571 52 G HA2 0.637 4.596 3.960 -0.001 0.000 0.304 52 G HA3 0.637 4.596 3.960 -0.001 0.000 0.304 52 G C -1.898 172.675 174.900 -0.545 0.000 1.314 52 G CA -0.490 43.975 45.100 -1.059 0.000 0.975 52 G HN 0.697 nan 8.290 nan 0.000 0.485 53 C N 1.460 120.492 119.300 -0.448 0.000 3.199 53 C HA 0.718 5.177 4.460 -0.001 0.000 0.392 53 C C 0.453 175.437 174.990 -0.010 0.000 1.050 53 C CA -0.310 58.471 59.018 -0.395 0.000 1.222 53 C CB 0.689 27.712 27.740 -1.196 0.000 1.595 53 C HN 1.246 nan 8.230 nan 0.000 0.560 54 S N 3.808 119.501 115.700 -0.011 0.000 2.608 54 S HA 0.652 5.121 4.470 -0.001 0.000 0.261 54 S C 0.293 174.511 174.600 -0.637 0.000 1.314 54 S CA 0.123 58.203 58.200 -0.200 0.000 0.992 54 S CB 0.980 64.108 63.200 -0.120 0.000 0.935 54 S HN 1.938 nan 8.310 nan 0.000 0.564 55 A N 2.256 124.290 122.820 -1.310 0.000 2.454 55 A HA 0.589 4.908 4.320 -0.001 0.000 0.260 55 A C 0.089 177.263 177.584 -0.684 0.000 1.106 55 A CA -0.330 50.789 52.037 -1.528 0.000 0.780 55 A CB -0.331 17.717 19.000 -1.586 0.000 1.044 55 A HN 0.750 nan 8.150 nan 0.000 0.498 56 M N 1.174 120.511 119.600 -0.439 0.000 2.719 56 M HA 0.568 5.047 4.480 -0.001 0.000 0.291 56 M C 1.142 177.365 176.300 -0.127 0.000 1.264 56 M CA 0.476 55.630 55.300 -0.243 0.000 0.811 56 M CB 0.950 33.404 32.600 -0.244 0.000 1.756 56 M HN 1.392 nan 8.290 nan 0.000 0.464 57 G N 1.461 110.229 108.800 -0.054 0.000 2.651 57 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.315 57 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.315 57 G C -0.367 174.570 174.900 0.062 0.000 1.258 57 G CA 0.861 45.965 45.100 0.006 0.000 1.002 57 G HN 0.755 nan 8.290 nan 0.000 0.551 58 D N 1.758 122.194 120.400 0.060 0.000 2.458 58 D HA 0.450 5.089 4.640 -0.001 0.000 0.258 58 D C 0.342 176.690 176.300 0.080 0.000 1.134 58 D CA 0.065 54.127 54.000 0.102 0.000 0.915 58 D CB -0.322 40.534 40.800 0.093 0.000 1.028 58 D HN 0.438 nan 8.370 nan 0.000 0.508 59 E N 0.546 120.782 120.200 0.060 0.000 2.271 59 E HA -0.145 4.204 4.350 -0.001 0.000 0.223 59 E C -0.266 176.418 176.600 0.140 0.000 1.223 59 E CA 0.813 57.273 56.400 0.099 0.000 0.704 59 E CB -1.894 27.890 29.700 0.139 0.000 1.194 59 E HN 0.400 nan 8.360 nan 0.000 0.375 60 V N -3.760 116.196 119.914 0.069 0.000 3.158 60 V HA 0.651 4.770 4.120 -0.001 0.000 0.311 60 V C 0.695 176.814 176.094 0.041 0.000 1.181 60 V CA -1.357 60.987 62.300 0.072 0.000 1.054 60 V CB 2.236 34.069 31.823 0.016 0.000 1.085 60 V HN 0.137 nan 8.190 nan 0.000 0.446 61 L N 1.290 122.524 121.223 0.019 0.000 2.436 61 L HA 0.372 4.711 4.340 -0.001 0.000 0.265 61 L C 0.916 177.702 176.870 -0.140 0.000 1.168 61 L CA -0.106 54.702 54.840 -0.054 0.000 0.815 61 L CB 0.583 42.612 42.059 -0.050 0.000 1.109 61 L HN 0.828 nan 8.230 nan 0.000 0.462 62 E N 1.979 122.010 120.200 -0.282 0.000 2.529 62 E HA -0.097 4.252 4.350 -0.001 0.000 0.259 62 E C 0.337 176.748 176.600 -0.315 0.000 0.966 62 E CA 0.388 56.486 56.400 -0.504 0.000 0.937 62 E CB 0.823 29.807 29.700 -1.194 0.000 0.923 62 E HN 0.569 nan 8.360 nan 0.000 0.468 63 E N 1.862 121.898 120.200 -0.273 0.000 2.122 63 E HA -0.117 4.232 4.350 -0.001 0.000 0.190 63 E C 1.825 178.346 176.600 -0.131 0.000 0.977 63 E CA 1.164 57.471 56.400 -0.155 0.000 0.820 63 E CB 0.091 29.726 29.700 -0.107 0.000 0.770 63 E HN 0.603 nan 8.360 nan 0.000 0.462 64 S N 0.210 115.808 115.700 -0.170 0.000 2.446 64 S HA -0.020 4.449 4.470 -0.001 0.000 0.225 64 S C 1.638 176.194 174.600 -0.072 0.000 1.016 64 S CA 0.677 58.819 58.200 -0.098 0.000 0.943 64 S CB 0.142 63.301 63.200 -0.068 0.000 0.786 64 S HN 0.174 nan 8.310 nan 0.000 0.508 65 E N -1.004 119.122 120.200 -0.124 0.000 2.564 65 E HA 0.270 4.619 4.350 -0.001 0.000 0.203 65 E C 1.421 178.037 176.600 0.027 0.000 0.867 65 E CA -0.007 56.375 56.400 -0.030 0.000 1.250 65 E CB -0.292 29.437 29.700 0.048 0.000 1.215 65 E HN 0.409 nan 8.360 nan 0.000 0.566 66 F N 2.817 122.666 119.950 -0.168 0.000 2.084 66 F HA -0.149 4.378 4.527 -0.001 0.000 0.296 66 F C 2.477 178.319 175.800 0.071 0.000 1.111 66 F CA 1.973 59.972 58.000 -0.002 0.000 1.224 66 F CB 0.165 39.117 39.000 -0.081 0.000 0.991 66 F HN -0.060 nan 8.300 nan 0.000 0.471 67 E N 0.527 120.789 120.200 0.104 0.000 2.049 67 E HA -0.214 4.135 4.350 -0.001 0.000 0.198 67 E C -0.599 175.989 176.600 -0.020 0.000 1.007 67 E CA 2.141 58.558 56.400 0.028 0.000 0.809 67 E CB -1.535 28.166 29.700 0.000 0.000 0.749 67 E HN 0.212 nan 8.360 nan 0.000 0.450 68 P HA -0.090 nan 4.420 nan 0.000 0.217 68 P C 1.184 178.473 177.300 -0.018 0.000 1.150 68 P CA 1.209 64.301 63.100 -0.013 0.000 0.832 68 P CB -0.240 31.463 31.700 0.004 0.000 0.787 69 F N 0.385 120.233 119.950 -0.170 0.000 2.102 69 F HA -0.173 4.353 4.527 -0.001 0.000 0.298 69 F C 1.836 177.507 175.800 -0.215 0.000 1.105 69 F CA 1.447 59.321 58.000 -0.210 0.000 1.239 69 F CB -0.849 37.965 39.000 -0.309 0.000 0.991 69 F HN -0.253 nan 8.300 nan 0.000 0.474 70 I N 0.641 120.889 120.570 -0.536 0.000 2.286 70 I HA -0.221 3.948 4.170 -0.001 0.000 0.248 70 I C 2.340 178.269 176.117 -0.312 0.000 1.115 70 I CA 1.379 62.390 61.300 -0.481 0.000 1.392 70 I CB -1.461 36.459 38.000 -0.134 0.000 1.065 70 I HN 0.224 nan 8.210 nan 0.000 0.418 71 E N 0.968 121.050 120.200 -0.198 0.000 2.077 71 E HA -0.244 4.106 4.350 -0.001 0.000 0.193 71 E C 2.142 178.612 176.600 -0.217 0.000 0.989 71 E CA 1.383 57.688 56.400 -0.158 0.000 0.800 71 E CB -0.133 29.519 29.700 -0.081 0.000 0.746 71 E HN 0.457 nan 8.360 nan 0.000 0.452 72 E N -0.102 119.971 120.200 -0.212 0.000 2.077 72 E HA -0.167 4.182 4.350 -0.001 0.000 0.193 72 E C 2.050 178.508 176.600 -0.236 0.000 0.989 72 E CA 1.621 57.911 56.400 -0.182 0.000 0.800 72 E CB -0.223 29.408 29.700 -0.115 0.000 0.746 72 E HN 0.531 nan 8.360 nan 0.000 0.452 73 I N -1.095 119.262 120.570 -0.356 0.000 3.419 73 I HA 0.005 4.174 4.170 -0.001 0.000 0.286 73 I C 2.160 178.072 176.117 -0.341 0.000 1.268 73 I CA 0.715 61.818 61.300 -0.327 0.000 1.414 73 I CB -0.171 37.585 38.000 -0.406 0.000 1.074 73 I HN -0.003 nan 8.210 nan 0.000 0.457 74 S N 1.955 117.369 115.700 -0.475 0.000 2.407 74 S HA -0.259 4.210 4.470 -0.001 0.000 0.235 74 S C 1.965 176.218 174.600 -0.579 0.000 1.036 74 S CA 2.161 59.867 58.200 -0.823 0.000 1.013 74 S CB -1.663 60.756 63.200 -1.302 0.000 0.820 74 S HN 0.735 nan 8.310 nan 0.000 0.476 75 T N -1.515 112.829 114.554 -0.350 0.000 3.081 75 T HA 0.287 4.636 4.350 -0.001 0.000 0.255 75 T C 1.068 175.685 174.700 -0.138 0.000 1.113 75 T CA 0.264 62.239 62.100 -0.209 0.000 1.082 75 T CB -0.209 68.568 68.868 -0.152 0.000 0.939 75 T HN 0.524 nan 8.240 nan 0.000 0.506 76 K N 1.146 121.461 120.400 -0.142 0.000 2.478 76 K HA 0.440 4.759 4.320 -0.001 0.000 0.205 76 K C 1.058 177.616 176.600 -0.071 0.000 1.033 76 K CA -0.092 56.141 56.287 -0.089 0.000 1.091 76 K CB 0.398 32.850 32.500 -0.080 0.000 0.844 76 K HN 0.575 nan 8.250 nan 0.000 0.507 77 I N -3.607 116.916 120.570 -0.078 0.000 4.009 77 I HA 0.250 4.420 4.170 -0.001 0.000 0.331 77 I C 0.214 176.330 176.117 -0.002 0.000 1.462 77 I CA -0.571 60.707 61.300 -0.036 0.000 1.117 77 I CB 0.876 38.854 38.000 -0.037 0.000 1.091 77 I HN -0.167 nan 8.210 nan 0.000 0.410 78 S N 1.952 117.650 115.700 -0.004 0.000 2.544 78 S HA 0.378 4.847 4.470 -0.001 0.000 0.290 78 S C 1.447 176.053 174.600 0.010 0.000 1.276 78 S CA 1.207 59.416 58.200 0.015 0.000 1.075 78 S CB 0.061 63.266 63.200 0.009 0.000 0.849 78 S HN 0.973 nan 8.310 nan 0.000 0.494 79 G N 4.161 112.969 108.800 0.014 0.000 2.225 79 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.254 79 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.254 79 G C 0.071 174.976 174.900 0.008 0.000 0.988 79 G CA 0.196 45.301 45.100 0.008 0.000 0.625 79 G HN 0.684 nan 8.290 nan 0.000 0.527 80 K N 0.977 121.384 120.400 0.011 0.000 2.237 80 K HA 0.388 4.707 4.320 -0.001 0.000 0.270 80 K C 0.392 176.999 176.600 0.013 0.000 1.015 80 K CA -0.203 56.092 56.287 0.012 0.000 0.949 80 K CB 0.681 33.190 32.500 0.016 0.000 0.976 80 K HN 0.218 nan 8.250 nan 0.000 0.472 81 K N 1.621 122.027 120.400 0.011 0.000 2.249 81 K HA 0.249 4.568 4.320 -0.001 0.000 0.280 81 K C -0.274 176.335 176.600 0.016 0.000 1.033 81 K CA -0.593 55.697 56.287 0.006 0.000 0.946 81 K CB 1.075 33.574 32.500 -0.002 0.000 1.005 81 K HN 0.353 nan 8.250 nan 0.000 0.469 82 V N -1.644 118.277 119.914 0.012 0.000 2.925 82 V HA 0.873 4.992 4.120 -0.001 0.000 0.311 82 V C -1.187 174.926 176.094 0.031 0.000 1.104 82 V CA -1.033 61.284 62.300 0.029 0.000 0.954 82 V CB 1.820 33.651 31.823 0.012 0.000 1.022 82 V HN 0.809 nan 8.190 nan 0.000 0.427 83 A N 4.690 127.563 122.820 0.089 0.000 2.343 83 A HA 0.917 5.236 4.320 -0.001 0.000 0.308 83 A C -0.931 176.841 177.584 0.314 0.000 1.092 83 A CA -0.696 51.445 52.037 0.172 0.000 0.751 83 A CB 1.244 20.276 19.000 0.052 0.000 1.203 83 A HN 1.053 nan 8.150 nan 0.000 0.452 84 L N 2.411 123.816 121.223 0.304 0.000 2.334 84 L HA 0.890 5.229 4.340 -0.001 0.000 0.273 84 L C -0.521 176.547 176.870 0.330 0.000 1.013 84 L CA -0.706 54.256 54.840 0.204 0.000 0.816 84 L CB 1.609 43.541 42.059 -0.213 0.000 1.278 84 L HN 0.845 nan 8.230 nan 0.000 0.431 85 F N -0.322 119.709 119.950 0.134 0.000 2.711 85 F HA 0.985 5.511 4.527 -0.002 0.000 0.313 85 F C -0.364 175.553 175.800 0.195 0.000 1.141 85 F CA -0.854 57.173 58.000 0.045 0.000 0.941 85 F CB 1.843 40.848 39.000 0.008 0.000 1.349 85 F HN 0.596 nan 8.300 nan 0.000 0.464 86 G N 0.242 109.228 108.800 0.308 0.000 2.361 86 G HA2 0.470 4.429 3.960 -0.001 0.000 0.299 86 G HA3 0.470 4.429 3.960 -0.001 0.000 0.299 86 G C -2.206 172.962 174.900 0.447 0.000 1.544 86 G CA -0.434 44.873 45.100 0.346 0.000 0.860 86 G HN 0.916 nan 8.290 nan 0.000 0.610 87 S N -0.744 115.104 115.700 0.245 0.000 2.565 87 S HA 0.895 5.364 4.470 -0.001 0.000 0.290 87 S C -0.533 174.035 174.600 -0.053 0.000 1.150 87 S CA -0.530 57.741 58.200 0.118 0.000 1.058 87 S CB 0.762 63.956 63.200 -0.010 0.000 1.032 87 S HN 1.467 nan 8.310 nan 0.000 0.510 88 Y N 0.294 120.442 120.300 -0.254 0.000 2.677 88 Y HA 0.839 5.389 4.550 0.000 0.000 0.334 88 Y C 0.514 176.198 175.900 -0.360 0.000 1.154 88 Y CA -0.611 57.183 58.100 -0.510 0.000 1.070 88 Y CB 0.714 38.847 38.460 -0.544 0.000 1.294 88 Y HN 0.574 nan 8.280 nan 0.000 0.475 89 G N -0.138 108.362 108.800 -0.500 0.000 2.732 89 G HA2 0.072 4.031 3.960 -0.001 0.000 0.206 89 G HA3 0.072 4.031 3.960 -0.001 0.000 0.206 89 G C 0.157 174.972 174.900 -0.142 0.000 1.253 89 G CA 0.137 44.989 45.100 -0.415 0.000 0.796 89 G HN 0.909 nan 8.290 nan 0.000 0.616 90 W N 1.287 122.610 121.300 0.038 0.000 2.993 90 W HA 0.604 5.263 4.660 -0.003 0.000 0.290 90 W C 1.002 177.603 176.519 0.137 0.000 1.203 90 W CA -0.255 57.130 57.345 0.066 0.000 1.582 90 W CB -0.303 29.173 29.460 0.027 0.000 1.033 90 W HN 0.306 nan 8.180 nan 0.000 0.594 91 G N 1.530 110.439 108.800 0.182 0.000 2.509 91 G HA2 0.299 4.259 3.960 -0.001 0.000 0.269 91 G HA3 0.299 4.259 3.960 -0.001 0.000 0.269 91 G C -0.383 174.651 174.900 0.222 0.000 1.416 91 G CA 0.253 45.482 45.100 0.216 0.000 1.052 91 G HN 0.160 nan 8.290 nan 0.000 0.542 92 D N -3.616 116.830 120.400 0.077 0.000 2.599 92 D HA 0.356 4.995 4.640 -0.001 0.000 0.249 92 D C 1.054 177.242 176.300 -0.187 0.000 1.313 92 D CA 0.392 54.382 54.000 -0.017 0.000 0.815 92 D CB 0.145 40.974 40.800 0.048 0.000 1.077 92 D HN 1.175 nan 8.370 nan 0.000 0.492 93 G N 0.849 109.516 108.800 -0.222 0.000 2.148 93 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.203 93 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.203 93 G C 1.058 175.932 174.900 -0.045 0.000 0.993 93 G CA 0.282 45.285 45.100 -0.161 0.000 0.661 93 G HN 0.373 nan 8.290 nan 0.000 0.518 94 K N 0.567 121.011 120.400 0.073 0.000 2.063 94 K HA -0.101 4.219 4.320 -0.001 0.000 0.208 94 K C 2.099 178.752 176.600 0.087 0.000 1.048 94 K CA 2.479 58.803 56.287 0.063 0.000 0.928 94 K CB -0.707 31.845 32.500 0.087 0.000 0.713 94 K HN 0.872 nan 8.250 nan 0.000 0.442 95 W N -0.293 120.964 121.300 -0.071 0.000 2.374 95 W HA -0.164 4.495 4.660 -0.001 0.000 0.288 95 W C 1.664 178.191 176.519 0.014 0.000 1.218 95 W CA 1.036 58.353 57.345 -0.047 0.000 1.245 95 W CB -0.372 29.037 29.460 -0.084 0.000 1.126 95 W HN 0.121 nan 8.180 nan 0.000 0.545 96 M N 1.494 120.443 119.600 -1.086 0.000 2.236 96 M HA 0.093 4.572 4.480 -0.001 0.000 0.266 96 M C 2.198 178.252 176.300 -0.411 0.000 1.070 96 M CA 1.569 56.249 55.300 -1.033 0.000 1.137 96 M CB -0.573 31.234 32.600 -1.322 0.000 1.378 96 M HN -0.011 nan 8.290 nan 0.000 0.426 97 R N -0.011 120.315 120.500 -0.290 0.000 2.081 97 R HA -0.141 4.198 4.340 -0.001 0.000 0.235 97 R C 1.595 177.832 176.300 -0.106 0.000 1.131 97 R CA 1.607 57.610 56.100 -0.162 0.000 0.960 97 R CB -0.612 29.622 30.300 -0.109 0.000 0.856 97 R HN 0.399 nan 8.270 nan 0.000 0.436 98 D N 0.126 120.481 120.400 -0.074 0.000 2.117 98 D HA -0.142 4.498 4.640 -0.001 0.000 0.198 98 D C 1.559 177.881 176.300 0.036 0.000 0.982 98 D CA 0.792 54.780 54.000 -0.019 0.000 0.828 98 D CB -0.248 40.558 40.800 0.011 0.000 0.967 98 D HN 0.022 nan 8.370 nan 0.000 0.464 99 F N 2.064 121.904 119.950 -0.184 0.000 2.095 99 F HA -0.131 4.395 4.527 -0.002 0.000 0.298 99 F C 2.229 177.947 175.800 -0.136 0.000 1.104 99 F CA 1.372 59.284 58.000 -0.148 0.000 1.232 99 F CB -0.527 38.341 39.000 -0.220 0.000 0.987 99 F HN -0.007 nan 8.300 nan 0.000 0.475 100 E N -0.180 119.943 120.200 -0.129 0.000 2.051 100 E HA -0.210 4.139 4.350 -0.001 0.000 0.192 100 E C 2.063 178.576 176.600 -0.145 0.000 0.991 100 E CA 1.408 57.682 56.400 -0.210 0.000 0.799 100 E CB -0.129 29.463 29.700 -0.180 0.000 0.748 100 E HN 0.302 nan 8.360 nan 0.000 0.449 101 E N 0.594 120.731 120.200 -0.105 0.000 2.110 101 E HA -0.210 4.139 4.350 -0.001 0.000 0.193 101 E C 2.096 178.606 176.600 -0.150 0.000 0.988 101 E CA 0.708 57.045 56.400 -0.104 0.000 0.804 101 E CB -0.303 29.350 29.700 -0.078 0.000 0.745 101 E HN 0.278 nan 8.360 nan 0.000 0.458 102 R N 0.105 120.513 120.500 -0.154 0.000 2.073 102 R HA -0.105 4.234 4.340 -0.001 0.000 0.234 102 R C 2.158 178.141 176.300 -0.529 0.000 1.134 102 R CA 1.319 57.226 56.100 -0.321 0.000 0.952 102 R CB -0.049 30.156 30.300 -0.158 0.000 0.850 102 R HN 0.084 nan 8.270 nan 0.000 0.433 103 M N 0.958 120.402 119.600 -0.259 0.000 2.159 103 M HA -0.155 4.324 4.480 -0.001 0.000 0.263 103 M C 1.928 178.162 176.300 -0.109 0.000 1.063 103 M CA 1.246 56.461 55.300 -0.142 0.000 1.110 103 M CB -1.549 30.967 32.600 -0.139 0.000 1.374 103 M HN 0.262 nan 8.290 nan 0.000 0.411 104 N N 0.430 119.051 118.700 -0.132 0.000 2.166 104 N HA -0.101 4.639 4.740 -0.001 0.000 0.186 104 N C 1.724 177.189 175.510 -0.075 0.000 1.019 104 N CA 1.566 54.566 53.050 -0.083 0.000 0.856 104 N CB -0.052 38.386 38.487 -0.082 0.000 0.993 104 N HN 0.423 nan 8.380 nan 0.000 0.426 105 G N -0.886 107.825 108.800 -0.149 0.000 2.471 105 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.219 105 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.219 105 G C 0.811 175.706 174.900 -0.008 0.000 1.125 105 G CA 0.335 45.364 45.100 -0.118 0.000 0.775 105 G HN 0.338 nan 8.290 nan 0.000 0.548 106 Y N 0.323 120.616 120.300 -0.012 0.000 2.529 106 Y HA 0.297 4.846 4.550 -0.001 0.000 0.290 106 Y C 2.147 178.035 175.900 -0.020 0.000 1.177 106 Y CA -0.583 57.507 58.100 -0.017 0.000 1.305 106 Y CB -0.152 38.296 38.460 -0.020 0.000 1.047 106 Y HN 0.292 nan 8.280 nan 0.000 0.522 107 G N -1.235 107.634 108.800 0.115 0.000 2.141 107 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.231 107 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.231 107 G C 0.118 175.045 174.900 0.045 0.000 0.984 107 G CA -0.143 44.993 45.100 0.061 0.000 0.660 107 G HN 0.280 nan 8.290 nan 0.000 0.525 108 C N -0.286 119.044 119.300 0.051 0.000 2.520 108 C HA 0.672 5.131 4.460 -0.001 0.000 0.376 108 C C 1.125 176.116 174.990 0.002 0.000 1.268 108 C CA -0.139 58.895 59.018 0.028 0.000 2.414 108 C CB 1.488 29.249 27.740 0.034 0.000 2.521 108 C HN 0.730 nan 8.230 nan 0.000 0.618 109 V N 3.970 123.883 119.914 -0.002 0.000 2.328 109 V HA 0.391 4.510 4.120 -0.001 0.000 0.278 109 V C -0.298 175.786 176.094 -0.017 0.000 1.021 109 V CA -0.120 62.174 62.300 -0.011 0.000 0.838 109 V CB 1.119 32.938 31.823 -0.007 0.000 0.999 109 V HN 0.702 nan 8.190 nan 0.000 0.447 110 V N 8.523 128.420 119.914 -0.028 0.000 2.364 110 V HA 0.051 4.170 4.120 -0.001 0.000 0.252 110 V C 1.475 177.561 176.094 -0.013 0.000 1.075 110 V CA 0.700 62.981 62.300 -0.031 0.000 1.033 110 V CB 0.876 32.664 31.823 -0.058 0.000 1.116 110 V HN 0.960 nan 8.190 nan 0.000 0.488 111 V N 1.369 121.278 119.914 -0.009 0.000 2.594 111 V HA 0.034 4.153 4.120 -0.001 0.000 0.253 111 V C 0.782 176.876 176.094 -0.000 0.000 1.069 111 V CA 1.405 63.698 62.300 -0.013 0.000 1.082 111 V CB -0.294 31.510 31.823 -0.032 0.000 0.680 111 V HN 0.752 nan 8.190 nan 0.000 0.469 112 E N -0.559 119.664 120.200 0.037 0.000 2.446 112 E HA 0.412 4.761 4.350 -0.001 0.000 0.276 112 E C -0.811 175.869 176.600 0.132 0.000 0.969 112 E CA -0.501 55.954 56.400 0.091 0.000 0.800 112 E CB 2.072 31.848 29.700 0.127 0.000 1.341 112 E HN 0.259 nan 8.360 nan 0.000 0.460 113 T N 3.098 117.728 114.554 0.126 0.000 2.888 113 T HA 0.198 4.547 4.350 -0.001 0.000 0.301 113 T C -2.276 172.478 174.700 0.089 0.000 1.001 113 T CA -0.744 61.397 62.100 0.069 0.000 1.147 113 T CB 0.210 69.101 68.868 0.039 0.000 0.931 113 T HN 0.044 nan 8.240 nan 0.000 0.541 114 P HA 0.099 nan 4.420 nan 0.000 0.265 114 P C -0.632 176.548 177.300 -0.200 0.000 1.187 114 P CA -0.489 62.572 63.100 -0.066 0.000 0.766 114 P CB 0.376 31.990 31.700 -0.144 0.000 0.820 115 L N 5.684 126.647 121.223 -0.435 0.000 2.260 115 L HA 0.451 4.790 4.340 -0.001 0.000 0.289 115 L C -0.378 176.419 176.870 -0.121 0.000 1.057 115 L CA -0.173 54.390 54.840 -0.462 0.000 0.811 115 L CB -0.325 41.112 42.059 -1.037 0.000 1.184 115 L HN 0.241 nan 8.230 nan 0.000 0.429 116 I N 3.559 124.127 120.570 -0.003 0.000 2.509 116 I HA 0.798 4.967 4.170 -0.001 0.000 0.293 116 I C -1.248 175.052 176.117 0.306 0.000 1.020 116 I CA -0.849 60.583 61.300 0.221 0.000 1.088 116 I CB 2.059 40.162 38.000 0.172 0.000 1.267 116 I HN 0.268 nan 8.210 nan 0.000 0.430 117 V N 4.805 124.927 119.914 0.345 0.000 2.789 117 V HA 0.340 4.459 4.120 -0.001 0.000 0.311 117 V C -0.320 175.720 176.094 -0.090 0.000 1.073 117 V CA -0.539 61.850 62.300 0.149 0.000 0.921 117 V CB 1.904 33.762 31.823 0.059 0.000 1.009 117 V HN 0.867 nan 8.190 nan 0.000 0.426 118 Q N 4.428 124.031 119.800 -0.328 0.000 2.295 118 Q HA 0.282 4.621 4.340 -0.001 0.000 0.259 118 Q C 0.379 176.178 176.000 -0.335 0.000 0.976 118 Q CA 0.122 55.524 55.803 -0.667 0.000 0.923 118 Q CB 0.373 28.765 28.738 -0.577 0.000 1.185 118 Q HN 0.866 nan 8.270 nan 0.000 0.410 119 N N 1.838 120.344 118.700 -0.324 0.000 1.220 119 N HA -0.310 4.430 4.740 -0.001 0.000 0.114 119 N C -0.367 175.071 175.510 -0.120 0.000 0.835 119 N CA 1.203 54.142 53.050 -0.184 0.000 0.863 119 N CB -0.610 37.793 38.487 -0.141 0.000 0.992 119 N HN 0.811 nan 8.380 nan 0.000 0.632 120 E N 2.593 122.743 120.200 -0.085 0.000 2.360 120 E HA 0.103 4.452 4.350 -0.001 0.000 0.269 120 E C -1.540 175.029 176.600 -0.051 0.000 1.022 120 E CA -1.251 55.113 56.400 -0.060 0.000 0.887 120 E CB 0.718 30.389 29.700 -0.049 0.000 0.990 120 E HN 0.137 nan 8.360 nan 0.000 0.426 121 P HA -0.269 nan 4.420 nan 0.000 0.216 121 P C 0.614 177.898 177.300 -0.027 0.000 1.167 121 P CA 1.490 64.573 63.100 -0.028 0.000 0.914 121 P CB 0.107 31.793 31.700 -0.024 0.000 0.793 122 D N -1.402 118.982 120.400 -0.027 0.000 4.333 122 D HA -0.323 4.316 4.640 -0.001 0.000 0.358 122 D C 1.439 177.729 176.300 -0.017 0.000 0.472 122 D CA 2.614 56.601 54.000 -0.022 0.000 1.185 122 D CB -1.172 39.614 40.800 -0.024 0.000 0.581 122 D HN 0.166 nan 8.370 nan 0.000 0.288 123 E N 0.128 120.318 120.200 -0.015 0.000 2.152 123 E HA 0.156 4.505 4.350 -0.001 0.000 0.192 123 E C 1.608 178.205 176.600 -0.006 0.000 0.983 123 E CA 1.246 57.640 56.400 -0.010 0.000 0.818 123 E CB -0.155 29.540 29.700 -0.008 0.000 0.758 123 E HN 0.428 nan 8.360 nan 0.000 0.467 124 A N 0.716 123.531 122.820 -0.008 0.000 2.327 124 A HA 0.030 4.349 4.320 -0.001 0.000 0.228 124 A C 1.336 178.917 177.584 -0.006 0.000 1.275 124 A CA -0.027 52.008 52.037 -0.003 0.000 0.875 124 A CB -0.287 18.713 19.000 -0.000 0.000 0.925 124 A HN 0.104 nan 8.150 nan 0.000 0.493 125 E N -0.553 119.642 120.200 -0.010 0.000 2.070 125 E HA -0.294 4.055 4.350 -0.001 0.000 0.197 125 E C 1.996 178.592 176.600 -0.007 0.000 1.004 125 E CA 1.630 58.023 56.400 -0.013 0.000 0.805 125 E CB -0.037 29.655 29.700 -0.015 0.000 0.744 125 E HN 0.659 nan 8.360 nan 0.000 0.451 126 Q N 1.040 120.839 119.800 -0.001 0.000 2.124 126 Q HA -0.166 4.173 4.340 -0.001 0.000 0.202 126 Q C 1.439 177.448 176.000 0.015 0.000 0.977 126 Q CA 1.523 57.329 55.803 0.005 0.000 0.850 126 Q CB -0.080 28.662 28.738 0.006 0.000 0.901 126 Q HN 0.195 nan 8.270 nan 0.000 0.429 127 D N -1.060 119.349 120.400 0.015 0.000 2.149 127 D HA -0.158 4.481 4.640 -0.001 0.000 0.198 127 D C 1.787 178.110 176.300 0.038 0.000 0.990 127 D CA 1.297 55.312 54.000 0.025 0.000 0.839 127 D CB -0.403 40.403 40.800 0.010 0.000 0.948 127 D HN 0.337 nan 8.370 nan 0.000 0.460 128 C N 0.405 119.713 119.300 0.013 0.000 2.446 128 C HA -0.007 4.452 4.460 -0.001 0.000 0.277 128 C C 2.871 177.887 174.990 0.044 0.000 1.275 128 C CA -0.151 58.873 59.018 0.010 0.000 1.727 128 C CB -0.892 26.827 27.740 -0.035 0.000 2.010 128 C HN 0.327 nan 8.230 nan 0.000 0.486 129 I N 0.970 121.552 120.570 0.019 0.000 2.179 129 I HA -0.186 3.983 4.170 -0.001 0.000 0.242 129 I C 2.596 178.732 176.117 0.032 0.000 1.088 129 I CA 1.405 62.712 61.300 0.012 0.000 1.357 129 I CB -0.581 37.419 38.000 0.000 0.000 1.051 129 I HN 0.324 nan 8.210 nan 0.000 0.409 130 E N 0.477 120.707 120.200 0.050 0.000 2.118 130 E HA -0.247 4.102 4.350 -0.001 0.000 0.195 130 E C 2.007 178.664 176.600 0.096 0.000 0.992 130 E CA 1.289 57.724 56.400 0.058 0.000 0.804 130 E CB -0.503 29.232 29.700 0.058 0.000 0.741 130 E HN 0.436 nan 8.360 nan 0.000 0.458 131 F N 1.395 121.322 119.950 -0.037 0.000 2.134 131 F HA -0.083 4.443 4.527 -0.001 0.000 0.299 131 F C 2.204 177.974 175.800 -0.050 0.000 1.097 131 F CA 1.751 59.727 58.000 -0.039 0.000 1.264 131 F CB -0.586 38.385 39.000 -0.048 0.000 1.001 131 F HN 0.021 nan 8.300 nan 0.000 0.479 132 G N 0.199 108.987 108.800 -0.020 0.000 2.418 132 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.217 132 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.217 132 G C 1.771 176.596 174.900 -0.125 0.000 1.158 132 G CA 0.762 45.788 45.100 -0.123 0.000 0.771 132 G HN 0.341 nan 8.290 nan 0.000 0.545 133 K N 0.415 120.773 120.400 -0.070 0.000 2.097 133 K HA -0.035 4.284 4.320 -0.001 0.000 0.206 133 K C 2.512 179.063 176.600 -0.082 0.000 1.049 133 K CA 1.012 57.263 56.287 -0.059 0.000 0.933 133 K CB -0.119 32.365 32.500 -0.028 0.000 0.717 133 K HN 0.231 nan 8.250 nan 0.000 0.442 134 K N 0.513 120.849 120.400 -0.107 0.000 2.057 134 K HA -0.075 4.244 4.320 -0.001 0.000 0.206 134 K C 2.042 178.539 176.600 -0.172 0.000 1.050 134 K CA 0.924 57.139 56.287 -0.120 0.000 0.935 134 K CB -0.044 32.389 32.500 -0.112 0.000 0.715 134 K HN 0.033 nan 8.250 nan 0.000 0.439 135 I N 1.221 121.627 120.570 -0.274 0.000 2.226 135 I HA -0.188 3.982 4.170 -0.001 0.000 0.245 135 I C 2.371 178.404 176.117 -0.140 0.000 1.100 135 I CA 1.181 62.329 61.300 -0.253 0.000 1.374 135 I CB -1.466 36.334 38.000 -0.334 0.000 1.057 135 I HN 0.063 nan 8.210 nan 0.000 0.413 136 A N 0.230 122.981 122.820 -0.115 0.000 2.121 136 A HA -0.169 4.150 4.320 -0.001 0.000 0.218 136 A C 1.963 179.514 177.584 -0.056 0.000 1.154 136 A CA 1.483 53.478 52.037 -0.071 0.000 0.679 136 A CB -0.917 18.048 19.000 -0.058 0.000 0.795 136 A HN 0.456 nan 8.150 nan 0.000 0.458 137 N N -0.963 117.699 118.700 -0.062 0.000 2.336 137 N HA 0.272 5.011 4.740 -0.001 0.000 0.189 137 N C 0.244 175.729 175.510 -0.042 0.000 1.113 137 N CA -0.047 52.976 53.050 -0.045 0.000 0.858 137 N CB -0.014 38.448 38.487 -0.041 0.000 0.970 137 N HN 0.488 nan 8.380 nan 0.000 0.471 138 I N 0.000 120.540 120.570 -0.050 0.000 2.984 138 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 138 I CA 0.000 61.275 61.300 -0.042 0.000 1.566 138 I CB 0.000 37.969 38.000 -0.052 0.000 1.214 138 I HN 0.000 nan 8.210 nan 0.000 0.494