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 1aku_1_A DATA FIRST_RESID 2 DATA SEQUENCE PKALIVYGST TGNTEYTAET IARELADAGY EVDSRDAASV EAGGLFEGFD DATA SEQUENCE LVLLGCSTWG DDSIELQDDF IPLFDSLEET GAQGRKVACF GCGASSYEYF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.123 177.300 -0.295 0.000 1.155 2 P CA 0.000 62.808 63.100 -0.487 0.000 0.800 2 P CB 0.000 31.237 31.700 -0.772 0.000 0.726 3 K N 0.967 121.323 120.400 -0.072 0.000 2.339 3 K HA 0.836 5.158 4.320 0.004 0.000 0.264 3 K C -0.831 175.972 176.600 0.338 0.000 0.986 3 K CA -0.621 55.739 56.287 0.123 0.000 0.866 3 K CB 2.367 34.898 32.500 0.051 0.000 1.103 3 K HN 0.572 nan 8.250 nan 0.000 0.441 4 A N 3.836 126.890 122.820 0.389 0.000 2.340 4 A HA 0.614 4.937 4.320 0.004 0.000 0.331 4 A C -1.106 176.555 177.584 0.127 0.000 1.140 4 A CA -0.833 51.388 52.037 0.307 0.000 0.801 4 A CB 0.981 20.143 19.000 0.270 0.000 1.234 4 A HN 0.729 nan 8.150 nan 0.000 0.469 5 L N 2.760 123.819 121.223 -0.274 0.000 2.341 5 L HA 0.638 4.980 4.340 0.004 0.000 0.278 5 L C -1.380 175.364 176.870 -0.209 0.000 1.005 5 L CA -0.683 53.795 54.840 -0.603 0.000 0.818 5 L CB 1.308 42.565 42.059 -1.335 0.000 1.259 5 L HN 0.687 nan 8.230 nan 0.000 0.418 6 I N 5.175 125.723 120.570 -0.037 0.000 2.389 6 I HA 0.371 4.544 4.170 0.004 0.000 0.288 6 I C -0.720 175.510 176.117 0.188 0.000 0.999 6 I CA -0.654 60.737 61.300 0.153 0.000 1.129 6 I CB 2.037 40.177 38.000 0.233 0.000 1.288 6 I HN 0.206 nan 8.210 nan 0.000 0.444 7 V N 7.303 127.339 119.914 0.203 0.000 2.444 7 V HA 0.428 4.551 4.120 0.004 0.000 0.294 7 V C -0.945 175.287 176.094 0.229 0.000 1.022 7 V CA -0.659 61.717 62.300 0.126 0.000 0.850 7 V CB 1.469 33.336 31.823 0.073 0.000 0.992 7 V HN 0.578 nan 8.190 nan 0.000 0.426 8 Y N 1.906 122.319 120.300 0.188 0.000 2.485 8 Y HA 0.921 5.474 4.550 0.004 0.000 0.345 8 Y C 0.225 176.258 175.900 0.222 0.000 0.998 8 Y CA -1.526 56.665 58.100 0.151 0.000 1.059 8 Y CB 1.979 40.528 38.460 0.148 0.000 1.234 8 Y HN 0.616 nan 8.280 nan 0.000 0.461 9 G N 1.133 110.117 108.800 0.308 0.000 2.468 9 G HA2 0.476 4.438 3.960 0.004 0.000 0.315 9 G HA3 0.476 4.438 3.960 0.004 0.000 0.315 9 G C -1.420 173.633 174.900 0.255 0.000 1.203 9 G CA -0.747 44.526 45.100 0.289 0.000 0.962 9 G HN 0.690 nan 8.290 nan 0.000 0.476 10 S N 1.517 117.385 115.700 0.279 0.000 2.614 10 S HA 0.555 5.028 4.470 0.004 0.000 0.288 10 S C 0.845 175.568 174.600 0.205 0.000 1.137 10 S CA -0.523 57.841 58.200 0.274 0.000 0.992 10 S CB 1.777 65.175 63.200 0.329 0.000 1.026 10 S HN 0.391 nan 8.310 nan 0.000 0.486 11 T N 2.181 116.866 114.554 0.218 0.000 2.925 11 T HA 0.016 4.369 4.350 0.004 0.000 0.245 11 T C 1.885 176.666 174.700 0.135 0.000 1.025 11 T CA 1.419 63.580 62.100 0.100 0.000 1.149 11 T CB -0.201 68.613 68.868 -0.090 0.000 0.866 11 T HN 0.782 nan 8.240 nan 0.000 0.437 12 T N -1.189 113.491 114.554 0.210 0.000 3.086 12 T HA 0.428 4.781 4.350 0.004 0.000 0.250 12 T C 1.612 176.387 174.700 0.125 0.000 1.074 12 T CA 0.809 63.005 62.100 0.159 0.000 0.988 12 T CB 0.127 69.105 68.868 0.183 0.000 0.988 12 T HN 0.500 nan 8.240 nan 0.000 0.530 13 G N 1.562 110.448 108.800 0.143 0.000 2.157 13 G HA2 -0.297 3.666 3.960 0.004 0.000 0.248 13 G HA3 -0.297 3.666 3.960 0.004 0.000 0.248 13 G C 0.874 175.846 174.900 0.121 0.000 0.979 13 G CA 0.247 45.422 45.100 0.126 0.000 0.650 13 G HN 0.484 nan 8.290 nan 0.000 0.529 14 N N 0.362 119.130 118.700 0.113 0.000 2.135 14 N HA -0.021 4.721 4.740 0.004 0.000 0.186 14 N C 2.284 177.880 175.510 0.144 0.000 1.027 14 N CA 1.868 54.975 53.050 0.095 0.000 0.849 14 N CB -0.584 37.929 38.487 0.043 0.000 1.002 14 N HN 0.411 nan 8.380 nan 0.000 0.425 15 T N 0.847 115.482 114.554 0.135 0.000 2.915 15 T HA -0.100 4.253 4.350 0.004 0.000 0.269 15 T C 1.692 176.461 174.700 0.115 0.000 1.071 15 T CA 0.888 63.082 62.100 0.156 0.000 1.132 15 T CB 0.049 68.987 68.868 0.117 0.000 0.878 15 T HN 0.404 nan 8.240 nan 0.000 0.479 16 E N 0.079 120.295 120.200 0.028 0.000 2.107 16 E HA -0.157 4.196 4.350 0.004 0.000 0.191 16 E C 1.965 178.437 176.600 -0.213 0.000 0.982 16 E CA 0.715 56.913 56.400 -0.336 0.000 0.809 16 E CB -0.206 29.407 29.700 -0.145 0.000 0.756 16 E HN 0.649 nan 8.360 nan 0.000 0.459 17 Y N 1.333 121.562 120.300 -0.119 0.000 2.242 17 Y HA -0.163 4.390 4.550 0.005 0.000 0.291 17 Y C 2.218 178.060 175.900 -0.097 0.000 1.137 17 Y CA 2.161 60.207 58.100 -0.091 0.000 1.181 17 Y CB -0.504 37.928 38.460 -0.047 0.000 0.989 17 Y HN -0.015 nan 8.280 nan 0.000 0.527 18 T N 0.862 115.437 114.554 0.036 0.000 2.746 18 T HA -0.178 4.175 4.350 0.004 0.000 0.267 18 T C 2.143 176.678 174.700 -0.275 0.000 1.039 18 T CA 1.465 63.514 62.100 -0.085 0.000 1.142 18 T CB -0.778 68.142 68.868 0.088 0.000 0.866 18 T HN 0.504 nan 8.240 nan 0.000 0.444 19 A N 1.706 124.433 122.820 -0.154 0.000 1.902 19 A HA -0.154 4.168 4.320 0.004 0.000 0.217 19 A C 2.191 179.625 177.584 -0.250 0.000 1.181 19 A CA 1.708 53.639 52.037 -0.178 0.000 0.623 19 A CB -0.567 18.368 19.000 -0.108 0.000 0.818 19 A HN 0.581 nan 8.150 nan 0.000 0.443 20 E N -0.981 119.037 120.200 -0.304 0.000 2.150 20 E HA -0.104 4.248 4.350 0.004 0.000 0.193 20 E C 2.017 178.445 176.600 -0.287 0.000 0.985 20 E CA 1.452 57.695 56.400 -0.261 0.000 0.814 20 E CB -0.251 29.288 29.700 -0.268 0.000 0.752 20 E HN 0.590 nan 8.360 nan 0.000 0.466 21 T N 1.123 115.436 114.554 -0.401 0.000 2.737 21 T HA -0.086 4.267 4.350 0.004 0.000 0.265 21 T C 1.953 176.517 174.700 -0.228 0.000 1.038 21 T CA 0.801 62.692 62.100 -0.348 0.000 1.144 21 T CB -0.132 68.479 68.868 -0.429 0.000 0.866 21 T HN 0.095 nan 8.240 nan 0.000 0.434 22 I N 1.355 121.774 120.570 -0.250 0.000 2.226 22 I HA -0.178 3.995 4.170 0.004 0.000 0.245 22 I C 2.904 178.928 176.117 -0.156 0.000 1.100 22 I CA 1.080 62.258 61.300 -0.202 0.000 1.374 22 I CB -0.466 37.349 38.000 -0.309 0.000 1.057 22 I HN 0.186 nan 8.210 nan 0.000 0.413 23 A N 0.794 123.532 122.820 -0.136 0.000 1.908 23 A HA -0.273 4.049 4.320 0.004 0.000 0.218 23 A C 2.337 179.878 177.584 -0.071 0.000 1.181 23 A CA 2.074 54.065 52.037 -0.076 0.000 0.627 23 A CB -0.547 18.429 19.000 -0.040 0.000 0.818 23 A HN 0.303 nan 8.150 nan 0.000 0.445 24 R N -0.026 120.421 120.500 -0.088 0.000 2.075 24 R HA -0.091 4.252 4.340 0.004 0.000 0.232 24 R C 1.923 178.184 176.300 -0.067 0.000 1.126 24 R CA 1.782 57.841 56.100 -0.069 0.000 0.963 24 R CB -0.428 29.823 30.300 -0.081 0.000 0.858 24 R HN 0.486 nan 8.270 nan 0.000 0.435 25 E N 0.247 120.395 120.200 -0.087 0.000 2.058 25 E HA -0.175 4.178 4.350 0.004 0.000 0.194 25 E C 1.873 178.407 176.600 -0.109 0.000 0.997 25 E CA 1.124 57.474 56.400 -0.083 0.000 0.801 25 E CB -0.334 29.316 29.700 -0.084 0.000 0.746 25 E HN 0.209 nan 8.360 nan 0.000 0.450 26 L N 0.627 121.751 121.223 -0.165 0.000 2.046 26 L HA -0.091 4.252 4.340 0.004 0.000 0.208 26 L C 2.339 179.162 176.870 -0.079 0.000 1.077 26 L CA 1.768 56.448 54.840 -0.268 0.000 0.747 26 L CB -1.289 40.577 42.059 -0.322 0.000 0.896 26 L HN 0.044 nan 8.230 nan 0.000 0.432 27 A N -1.066 121.744 122.820 -0.015 0.000 1.969 27 A HA -0.172 4.151 4.320 0.004 0.000 0.218 27 A C 1.974 179.580 177.584 0.036 0.000 1.169 27 A CA 1.561 53.621 52.037 0.040 0.000 0.635 27 A CB -0.508 18.507 19.000 0.026 0.000 0.810 27 A HN 0.370 nan 8.150 nan 0.000 0.445 28 D N 0.034 120.439 120.400 0.007 0.000 2.219 28 D HA 0.018 4.661 4.640 0.004 0.000 0.205 28 D C 1.811 178.128 176.300 0.028 0.000 0.970 28 D CA 1.293 55.300 54.000 0.010 0.000 0.851 28 D CB -0.160 40.636 40.800 -0.006 0.000 0.943 28 D HN 0.433 nan 8.370 nan 0.000 0.488 29 A N -0.699 122.143 122.820 0.036 0.000 2.251 29 A HA 0.463 4.785 4.320 0.004 0.000 0.209 29 A C 1.711 179.374 177.584 0.131 0.000 1.187 29 A CA 0.947 53.028 52.037 0.072 0.000 0.823 29 A CB 0.020 19.055 19.000 0.057 0.000 0.846 29 A HN 0.223 nan 8.150 nan 0.000 0.486 30 G N -2.369 106.509 108.800 0.130 0.000 2.176 30 G HA2 -0.256 3.707 3.960 0.004 0.000 0.232 30 G HA3 -0.256 3.707 3.960 0.004 0.000 0.232 30 G C 0.017 175.026 174.900 0.182 0.000 0.986 30 G CA 0.110 45.285 45.100 0.125 0.000 0.643 30 G HN 0.319 nan 8.290 nan 0.000 0.522 31 Y N 1.006 121.311 120.300 0.009 0.000 2.357 31 Y HA 0.471 5.023 4.550 0.004 0.000 0.340 31 Y C 1.009 176.926 175.900 0.029 0.000 1.260 31 Y CA -0.497 57.613 58.100 0.017 0.000 1.425 31 Y CB 0.567 39.037 38.460 0.017 0.000 1.326 31 Y HN 0.242 nan 8.280 nan 0.000 0.580 32 E N 1.443 121.746 120.200 0.171 0.000 2.167 32 E HA 0.469 4.822 4.350 0.004 0.000 0.284 32 E C -1.695 175.027 176.600 0.204 0.000 1.016 32 E CA -0.371 56.110 56.400 0.136 0.000 0.817 32 E CB 0.634 30.379 29.700 0.074 0.000 1.080 32 E HN 0.380 nan 8.360 nan 0.000 0.397 33 V N 4.799 124.818 119.914 0.175 0.000 2.444 33 V HA 0.193 4.316 4.120 0.004 0.000 0.294 33 V C -0.495 175.690 176.094 0.151 0.000 1.022 33 V CA -0.873 61.527 62.300 0.166 0.000 0.850 33 V CB 1.732 33.622 31.823 0.112 0.000 0.992 33 V HN 0.658 nan 8.190 nan 0.000 0.426 34 D N 3.104 123.603 120.400 0.166 0.000 2.441 34 D HA 0.314 4.957 4.640 0.004 0.000 0.231 34 D C -0.579 175.771 176.300 0.083 0.000 1.073 34 D CA 0.140 54.228 54.000 0.147 0.000 0.850 34 D CB 1.894 42.854 40.800 0.266 0.000 1.062 34 D HN 0.481 nan 8.370 nan 0.000 0.524 35 S N 4.069 119.837 115.700 0.113 0.000 2.433 35 S HA 0.575 5.048 4.470 0.004 0.000 0.310 35 S C -0.454 174.256 174.600 0.183 0.000 1.097 35 S CA -0.684 57.617 58.200 0.167 0.000 1.103 35 S CB 0.520 63.824 63.200 0.174 0.000 0.992 35 S HN 0.378 nan 8.310 nan 0.000 0.469 36 R N 2.773 123.352 120.500 0.133 0.000 2.628 36 R HA 0.332 4.675 4.340 0.004 0.000 0.288 36 R C -1.306 174.799 176.300 -0.324 0.000 0.980 36 R CA -0.958 55.138 56.100 -0.008 0.000 0.891 36 R CB 1.333 31.616 30.300 -0.028 0.000 1.188 36 R HN 0.567 nan 8.270 nan 0.000 0.450 37 D N 1.757 121.907 120.400 -0.416 0.000 2.390 37 D HA 0.063 4.706 4.640 0.004 0.000 0.249 37 D C 0.904 176.967 176.300 -0.395 0.000 1.144 37 D CA 0.148 53.702 54.000 -0.743 0.000 0.880 37 D CB 1.658 42.277 40.800 -0.302 0.000 1.182 37 D HN 0.655 nan 8.370 nan 0.000 0.451 38 A N 3.953 126.566 122.820 -0.345 0.000 2.076 38 A HA -0.119 4.204 4.320 0.004 0.000 0.220 38 A C 2.044 179.531 177.584 -0.162 0.000 1.160 38 A CA 1.893 53.801 52.037 -0.215 0.000 0.653 38 A CB -0.401 18.505 19.000 -0.156 0.000 0.801 38 A HN 0.659 nan 8.150 nan 0.000 0.455 39 A N 0.065 122.809 122.820 -0.126 0.000 2.015 39 A HA -0.008 4.314 4.320 0.004 0.000 0.219 39 A C 2.274 179.815 177.584 -0.072 0.000 1.163 39 A CA 1.907 53.896 52.037 -0.080 0.000 0.646 39 A CB -0.581 18.389 19.000 -0.051 0.000 0.806 39 A HN 1.034 nan 8.150 nan 0.000 0.448 40 S N -1.705 113.948 115.700 -0.079 0.000 2.556 40 S HA 0.342 4.814 4.470 0.004 0.000 0.216 40 S C 0.266 174.834 174.600 -0.053 0.000 0.970 40 S CA -0.108 58.060 58.200 -0.054 0.000 0.912 40 S CB -0.208 62.966 63.200 -0.042 0.000 0.790 40 S HN 0.086 nan 8.310 nan 0.000 0.504 41 V N 2.316 122.184 119.914 -0.076 0.000 2.617 41 V HA 0.459 4.582 4.120 0.004 0.000 0.298 41 V C -0.563 175.487 176.094 -0.074 0.000 1.048 41 V CA -0.558 61.700 62.300 -0.070 0.000 0.964 41 V CB 1.742 33.507 31.823 -0.098 0.000 1.004 41 V HN 0.359 nan 8.190 nan 0.000 0.466 42 E N 2.557 122.723 120.200 -0.057 0.000 2.158 42 E HA 0.469 4.821 4.350 0.004 0.000 0.271 42 E C 0.607 177.155 176.600 -0.086 0.000 0.911 42 E CA -0.212 56.150 56.400 -0.064 0.000 0.767 42 E CB 1.988 31.662 29.700 -0.044 0.000 1.120 42 E HN 0.701 nan 8.360 nan 0.000 0.405 43 A N 3.252 126.002 122.820 -0.117 0.000 1.930 43 A HA -0.030 4.293 4.320 0.004 0.000 0.217 43 A C 1.404 178.886 177.584 -0.170 0.000 1.175 43 A CA 1.179 53.114 52.037 -0.170 0.000 0.627 43 A CB -0.694 18.195 19.000 -0.184 0.000 0.815 43 A HN 0.606 nan 8.150 nan 0.000 0.443 44 G N -0.552 108.178 108.800 -0.116 0.000 2.148 44 G HA2 0.393 4.355 3.960 0.004 0.000 0.275 44 G HA3 0.393 4.355 3.960 0.004 0.000 0.275 44 G C 1.193 176.045 174.900 -0.080 0.000 0.979 44 G CA 0.315 45.359 45.100 -0.094 0.000 1.154 44 G HN 1.659 nan 8.290 nan 0.000 0.377 45 G N 1.926 110.667 108.800 -0.100 0.000 2.233 45 G HA2 -0.295 3.667 3.960 0.004 0.000 0.270 45 G HA3 -0.295 3.667 3.960 0.004 0.000 0.270 45 G C 1.181 176.071 174.900 -0.017 0.000 1.011 45 G CA 0.696 45.761 45.100 -0.058 0.000 0.762 45 G HN 1.161 nan 8.290 nan 0.000 0.511 46 L N -0.850 120.321 121.223 -0.086 0.000 2.081 46 L HA 0.060 4.403 4.340 0.004 0.000 0.212 46 L C 2.298 179.378 176.870 0.350 0.000 1.080 46 L CA 2.284 57.156 54.840 0.053 0.000 0.754 46 L CB -0.458 41.562 42.059 -0.066 0.000 0.893 46 L HN 0.255 nan 8.230 nan 0.000 0.433 47 F N -0.118 119.921 119.950 0.149 0.000 2.797 47 F HA 0.202 4.731 4.527 0.003 0.000 0.302 47 F C 1.122 177.122 175.800 0.333 0.000 1.130 47 F CA -0.921 57.226 58.000 0.245 0.000 1.387 47 F CB -1.284 37.797 39.000 0.135 0.000 1.107 47 F HN 0.145 nan 8.300 nan 0.000 0.577 48 E N -0.013 120.404 120.200 0.362 0.000 2.415 48 E HA 0.322 4.674 4.350 0.004 0.000 0.263 48 E C 1.316 177.949 176.600 0.054 0.000 0.995 48 E CA 0.727 57.234 56.400 0.178 0.000 0.915 48 E CB 0.183 29.933 29.700 0.083 0.000 0.951 48 E HN 0.381 nan 8.360 nan 0.000 0.449 49 G N 2.751 111.525 108.800 -0.044 0.000 2.159 49 G HA2 -0.288 3.675 3.960 0.004 0.000 0.256 49 G HA3 -0.288 3.675 3.960 0.004 0.000 0.256 49 G C -0.272 174.380 174.900 -0.414 0.000 0.977 49 G CA -0.344 44.610 45.100 -0.243 0.000 0.652 49 G HN 0.395 nan 8.290 nan 0.000 0.531 50 F N 0.828 120.813 119.950 0.059 0.000 2.443 50 F HA 0.496 5.025 4.527 0.004 0.000 0.335 50 F C 1.157 176.970 175.800 0.022 0.000 1.104 50 F CA -0.936 57.089 58.000 0.042 0.000 1.013 50 F CB 1.361 40.391 39.000 0.050 0.000 1.136 50 F HN -0.086 nan 8.300 nan 0.000 0.470 51 D N 1.647 122.157 120.400 0.182 0.000 2.213 51 D HA 0.042 4.685 4.640 0.004 0.000 0.205 51 D C 0.164 176.527 176.300 0.105 0.000 0.961 51 D CA 1.169 55.224 54.000 0.093 0.000 0.853 51 D CB 0.827 41.638 40.800 0.017 0.000 0.967 51 D HN 0.179 nan 8.370 nan 0.000 0.496 52 L N 0.814 122.128 121.223 0.151 0.000 2.445 52 L HA 0.356 4.699 4.340 0.004 0.000 0.262 52 L C -1.714 175.170 176.870 0.024 0.000 0.974 52 L CA -0.588 54.306 54.840 0.090 0.000 0.822 52 L CB 2.842 44.985 42.059 0.141 0.000 1.339 52 L HN -0.358 nan 8.230 nan 0.000 0.409 53 V N 5.293 125.151 119.914 -0.093 0.000 2.483 53 V HA 0.474 4.597 4.120 0.004 0.000 0.297 53 V C -0.378 175.644 176.094 -0.120 0.000 1.027 53 V CA -0.447 61.697 62.300 -0.260 0.000 0.855 53 V CB 2.006 33.416 31.823 -0.688 0.000 0.995 53 V HN 0.532 nan 8.190 nan 0.000 0.424 54 L N 5.776 127.005 121.223 0.010 0.000 2.325 54 L HA 0.579 4.922 4.340 0.004 0.000 0.281 54 L C -1.193 175.848 176.870 0.285 0.000 1.004 54 L CA -0.689 54.297 54.840 0.244 0.000 0.823 54 L CB 1.767 44.041 42.059 0.357 0.000 1.236 54 L HN 0.345 nan 8.230 nan 0.000 0.415 55 L N 2.976 124.324 121.223 0.208 0.000 2.305 55 L HA 0.677 5.020 4.340 0.004 0.000 0.284 55 L C 0.370 176.964 176.870 -0.460 0.000 1.013 55 L CA -0.201 54.674 54.840 0.058 0.000 0.819 55 L CB 1.640 43.804 42.059 0.175 0.000 1.227 55 L HN 0.567 nan 8.230 nan 0.000 0.417 56 G N 1.822 110.151 108.800 -0.785 0.000 2.416 56 G HA2 0.583 4.546 3.960 0.004 0.000 0.324 56 G HA3 0.583 4.546 3.960 0.004 0.000 0.324 56 G C -1.460 172.981 174.900 -0.765 0.000 1.194 56 G CA -0.360 43.812 45.100 -1.546 0.000 0.922 56 G HN 0.665 nan 8.290 nan 0.000 0.467 57 C N 2.352 121.232 119.300 -0.700 0.000 2.871 57 C HA 0.707 5.170 4.460 0.004 0.000 0.378 57 C C 0.344 175.146 174.990 -0.312 0.000 1.052 57 C CA -0.632 58.057 59.018 -0.550 0.000 1.250 57 C CB 0.558 27.673 27.740 -1.042 0.000 1.689 57 C HN 1.070 nan 8.230 nan 0.000 0.506 58 S N 4.092 119.730 115.700 -0.104 0.000 2.617 58 S HA 0.711 5.184 4.470 0.004 0.000 0.269 58 S C -0.155 174.386 174.600 -0.099 0.000 1.292 58 S CA -0.264 57.890 58.200 -0.078 0.000 1.010 58 S CB 1.155 64.387 63.200 0.053 0.000 0.944 58 S HN 0.846 nan 8.310 nan 0.000 0.536 59 T N 1.955 116.326 114.554 -0.305 0.000 2.824 59 T HA 0.524 4.876 4.350 0.004 0.000 0.280 59 T C -0.980 173.370 174.700 -0.585 0.000 0.995 59 T CA -0.278 61.668 62.100 -0.257 0.000 1.009 59 T CB 0.257 69.021 68.868 -0.173 0.000 0.955 59 T HN 0.735 nan 8.240 nan 0.000 0.452 60 W N 0.549 121.863 121.300 0.023 0.000 3.055 60 W HA 0.675 5.338 4.660 0.004 0.000 0.340 60 W C 0.584 177.132 176.519 0.049 0.000 1.180 60 W CA -0.206 57.165 57.345 0.044 0.000 1.077 60 W CB 1.063 30.533 29.460 0.017 0.000 1.479 60 W HN 1.119 nan 8.180 nan 0.000 0.593 61 G N 1.228 110.213 108.800 0.308 0.000 2.699 61 G HA2 -0.037 3.925 3.960 0.004 0.000 0.686 61 G HA3 -0.037 3.925 3.960 0.004 0.000 0.686 61 G C -1.635 173.333 174.900 0.112 0.000 1.301 61 G CA -0.727 44.475 45.100 0.170 0.000 0.816 61 G HN 0.559 nan 8.290 nan 0.000 0.595 62 D N 1.310 121.751 120.400 0.069 0.000 2.493 62 D HA 0.464 5.107 4.640 0.004 0.000 0.235 62 D C 0.444 176.756 176.300 0.021 0.000 1.117 62 D CA 0.224 54.227 54.000 0.004 0.000 0.930 62 D CB -0.204 40.593 40.800 -0.005 0.000 1.010 62 D HN 0.495 nan 8.370 nan 0.000 0.514 63 D N 1.570 121.995 120.400 0.042 0.000 2.740 63 D HA -0.214 4.429 4.640 0.004 0.000 0.231 63 D C -0.839 175.621 176.300 0.268 0.000 1.194 63 D CA 0.786 54.869 54.000 0.137 0.000 0.673 63 D CB -1.333 39.435 40.800 -0.052 0.000 0.995 63 D HN 0.175 nan 8.370 nan 0.000 0.411 64 S N 0.244 116.082 115.700 0.229 0.000 2.333 64 S HA 0.282 4.755 4.470 0.004 0.000 0.208 64 S C -0.112 174.525 174.600 0.062 0.000 0.911 64 S CA -0.775 57.489 58.200 0.107 0.000 1.075 64 S CB -0.038 63.204 63.200 0.070 0.000 1.293 64 S HN 0.261 nan 8.310 nan 0.000 0.396 65 I N 3.220 123.775 120.570 -0.026 0.000 2.821 65 I HA 0.034 4.207 4.170 0.004 0.000 0.294 65 I C 0.644 176.744 176.117 -0.028 0.000 1.210 65 I CA 0.958 62.235 61.300 -0.040 0.000 1.430 65 I CB 0.330 38.231 38.000 -0.165 0.000 1.356 65 I HN 0.554 nan 8.210 nan 0.000 0.563 66 E N 5.147 125.364 120.200 0.030 0.000 2.234 66 E HA 0.477 4.830 4.350 0.004 0.000 0.266 66 E C -1.235 175.406 176.600 0.068 0.000 0.877 66 E CA -0.836 55.592 56.400 0.047 0.000 0.758 66 E CB 1.812 31.581 29.700 0.114 0.000 1.170 66 E HN 0.257 nan 8.360 nan 0.000 0.415 67 L N 2.492 123.711 121.223 -0.006 0.000 2.418 67 L HA 0.159 4.502 4.340 0.004 0.000 0.265 67 L C 0.446 177.405 176.870 0.148 0.000 1.143 67 L CA 0.067 54.913 54.840 0.010 0.000 0.809 67 L CB 0.652 42.648 42.059 -0.105 0.000 1.124 67 L HN 0.528 nan 8.230 nan 0.000 0.456 68 Q N 1.371 121.308 119.800 0.229 0.000 2.304 68 Q HA -0.149 4.194 4.340 0.004 0.000 0.301 68 Q C 0.550 176.588 176.000 0.062 0.000 1.063 68 Q CA 0.405 56.313 55.803 0.174 0.000 0.947 68 Q CB 0.664 29.551 28.738 0.250 0.000 1.201 68 Q HN 0.725 nan 8.270 nan 0.000 0.389 69 D N 2.945 123.292 120.400 -0.088 0.000 2.154 69 D HA -0.233 4.409 4.640 0.004 0.000 0.190 69 D C 0.624 176.922 176.300 -0.002 0.000 1.003 69 D CA 2.233 56.193 54.000 -0.067 0.000 0.849 69 D CB 0.317 41.030 40.800 -0.146 0.000 0.942 69 D HN 0.613 nan 8.370 nan 0.000 0.446 70 D N -1.164 119.246 120.400 0.017 0.000 2.224 70 D HA -0.127 4.516 4.640 0.004 0.000 0.205 70 D C 1.684 178.008 176.300 0.040 0.000 0.965 70 D CA 0.381 54.390 54.000 0.015 0.000 0.852 70 D CB -0.304 40.504 40.800 0.014 0.000 0.947 70 D HN 0.324 nan 8.370 nan 0.000 0.494 71 F N 1.164 121.103 119.950 -0.018 0.000 2.456 71 F HA 0.057 4.587 4.527 0.005 0.000 0.298 71 F C 2.102 177.927 175.800 0.041 0.000 1.104 71 F CA 0.198 58.202 58.000 0.006 0.000 1.435 71 F CB 0.019 39.022 39.000 0.005 0.000 1.078 71 F HN -0.183 nan 8.300 nan 0.000 0.546 72 I N 1.104 121.777 120.570 0.172 0.000 2.113 72 I HA -0.313 3.860 4.170 0.004 0.000 0.242 72 I C -0.521 175.655 176.117 0.098 0.000 1.064 72 I CA 1.616 62.998 61.300 0.138 0.000 1.320 72 I CB -1.899 36.146 38.000 0.074 0.000 1.028 72 I HN 0.078 nan 8.210 nan 0.000 0.406 73 P HA -0.206 nan 4.420 nan 0.000 0.215 73 P C 1.835 179.095 177.300 -0.068 0.000 1.157 73 P CA 1.350 64.434 63.100 -0.026 0.000 0.874 73 P CB -0.057 31.611 31.700 -0.052 0.000 0.790 74 L N -1.422 119.696 121.223 -0.174 0.000 2.017 74 L HA -0.095 4.247 4.340 0.004 0.000 0.208 74 L C 2.330 179.124 176.870 -0.127 0.000 1.073 74 L CA 1.677 56.364 54.840 -0.256 0.000 0.745 74 L CB -1.564 40.169 42.059 -0.543 0.000 0.894 74 L HN -0.161 nan 8.230 nan 0.000 0.432 75 F N 0.599 120.456 119.950 -0.155 0.000 2.126 75 F HA -0.261 4.269 4.527 0.004 0.000 0.299 75 F C 2.125 177.931 175.800 0.010 0.000 1.096 75 F CA 2.061 60.092 58.000 0.051 0.000 1.255 75 F CB -0.370 38.752 39.000 0.203 0.000 0.997 75 F HN 0.215 nan 8.300 nan 0.000 0.479 76 D N -0.517 119.969 120.400 0.142 0.000 2.178 76 D HA -0.105 4.538 4.640 0.004 0.000 0.201 76 D C 1.686 177.939 176.300 -0.078 0.000 0.980 76 D CA 1.386 55.406 54.000 0.034 0.000 0.842 76 D CB -0.175 40.667 40.800 0.070 0.000 0.948 76 D HN 0.207 nan 8.370 nan 0.000 0.472 77 S N -0.087 115.554 115.700 -0.098 0.000 2.588 77 S HA 0.232 4.705 4.470 0.004 0.000 0.245 77 S C 1.659 176.157 174.600 -0.171 0.000 1.021 77 S CA -0.316 57.809 58.200 -0.124 0.000 1.006 77 S CB 0.421 63.556 63.200 -0.109 0.000 0.830 77 S HN 0.195 nan 8.310 nan 0.000 0.468 78 L N 2.076 123.179 121.223 -0.201 0.000 2.191 78 L HA -0.120 4.222 4.340 0.004 0.000 0.212 78 L C 2.746 179.499 176.870 -0.195 0.000 1.103 78 L CA 1.147 55.862 54.840 -0.207 0.000 0.769 78 L CB -0.191 41.750 42.059 -0.198 0.000 0.908 78 L HN 0.450 nan 8.230 nan 0.000 0.438 79 E N 0.254 120.355 120.200 -0.165 0.000 2.409 79 E HA -0.232 4.121 4.350 0.004 0.000 0.198 79 E C 0.998 177.522 176.600 -0.127 0.000 1.024 79 E CA 1.059 57.385 56.400 -0.124 0.000 0.861 79 E CB -0.172 29.468 29.700 -0.100 0.000 0.788 79 E HN 0.595 nan 8.360 nan 0.000 0.521 80 E N 0.510 120.614 120.200 -0.160 0.000 2.481 80 E HA 0.018 4.371 4.350 0.004 0.000 0.198 80 E C 1.402 177.871 176.600 -0.218 0.000 1.027 80 E CA 0.696 57.004 56.400 -0.152 0.000 0.900 80 E CB 0.391 30.012 29.700 -0.131 0.000 0.993 80 E HN 0.440 nan 8.360 nan 0.000 0.482 81 T N -2.106 112.232 114.554 -0.360 0.000 3.055 81 T HA 0.092 4.444 4.350 0.004 0.000 0.265 81 T C 1.527 175.962 174.700 -0.442 0.000 1.111 81 T CA 0.465 62.184 62.100 -0.635 0.000 1.118 81 T CB 0.154 68.163 68.868 -1.431 0.000 0.909 81 T HN 0.190 nan 8.240 nan 0.000 0.501 82 G N 0.743 109.423 108.800 -0.200 0.000 2.325 82 G HA2 0.038 4.001 3.960 0.004 0.000 0.248 82 G HA3 0.038 4.001 3.960 0.004 0.000 0.248 82 G C 0.631 175.622 174.900 0.152 0.000 1.108 82 G CA -0.099 44.995 45.100 -0.009 0.000 0.881 82 G HN 0.972 nan 8.290 nan 0.000 0.494 83 A N -0.801 122.113 122.820 0.156 0.000 2.132 83 A HA 0.453 4.776 4.320 0.004 0.000 0.213 83 A C 1.410 179.097 177.584 0.172 0.000 1.154 83 A CA 1.580 53.806 52.037 0.315 0.000 0.753 83 A CB 0.051 19.219 19.000 0.281 0.000 0.826 83 A HN 1.005 nan 8.150 nan 0.000 0.469 84 Q N 0.134 119.994 119.800 0.100 0.000 2.247 84 Q HA 0.355 4.698 4.340 0.004 0.000 0.288 84 Q C 1.081 177.124 176.000 0.073 0.000 1.079 84 Q CA 1.175 57.019 55.803 0.068 0.000 0.932 84 Q CB -0.244 28.519 28.738 0.041 0.000 1.133 84 Q HN 1.040 nan 8.270 nan 0.000 0.377 85 G N 3.413 112.250 108.800 0.062 0.000 2.189 85 G HA2 -0.372 3.591 3.960 0.004 0.000 0.267 85 G HA3 -0.372 3.591 3.960 0.004 0.000 0.267 85 G C 0.105 175.043 174.900 0.063 0.000 0.975 85 G CA 0.483 45.615 45.100 0.053 0.000 0.644 85 G HN 0.681 nan 8.290 nan 0.000 0.537 86 R N 0.933 121.485 120.500 0.087 0.000 2.357 86 R HA 0.577 4.920 4.340 0.004 0.000 0.296 86 R C 0.354 176.686 176.300 0.053 0.000 1.052 86 R CA -0.334 55.820 56.100 0.089 0.000 0.988 86 R CB 0.390 30.779 30.300 0.147 0.000 1.025 86 R HN 0.226 nan 8.270 nan 0.000 0.469 87 K N 3.583 124.005 120.400 0.036 0.000 2.312 87 K HA 0.279 4.602 4.320 0.004 0.000 0.287 87 K C -0.684 175.913 176.600 -0.005 0.000 1.062 87 K CA -0.486 55.812 56.287 0.018 0.000 0.934 87 K CB 1.064 33.575 32.500 0.017 0.000 1.027 87 K HN 0.489 nan 8.250 nan 0.000 0.478 88 V N -0.912 119.002 119.914 0.000 0.000 3.078 88 V HA 0.962 5.084 4.120 0.004 0.000 0.311 88 V C -1.253 174.870 176.094 0.048 0.000 1.138 88 V CA -0.904 61.393 62.300 -0.005 0.000 1.007 88 V CB 1.948 33.763 31.823 -0.014 0.000 1.045 88 V HN 0.787 nan 8.190 nan 0.000 0.432 89 A N 1.256 124.144 122.820 0.113 0.000 2.594 89 A HA 0.883 5.206 4.320 0.004 0.000 0.295 89 A C -0.788 177.017 177.584 0.368 0.000 1.071 89 A CA -0.336 51.845 52.037 0.239 0.000 0.685 89 A CB 1.501 20.621 19.000 0.200 0.000 1.285 89 A HN 1.423 nan 8.150 nan 0.000 0.405 90 C N 0.435 119.961 119.300 0.377 0.000 2.719 90 C HA 1.009 5.472 4.460 0.004 0.000 0.327 90 C C -0.709 174.365 174.990 0.141 0.000 1.238 90 C CA -0.596 58.550 59.018 0.214 0.000 1.727 90 C CB 0.808 28.580 27.740 0.053 0.000 2.256 90 C HN 0.976 nan 8.230 nan 0.000 0.489 91 F N -0.694 119.129 119.950 -0.212 0.000 2.711 91 F HA 0.958 5.487 4.527 0.003 0.000 0.313 91 F C -0.180 175.442 175.800 -0.297 0.000 1.141 91 F CA -0.521 57.226 58.000 -0.423 0.000 0.941 91 F CB 1.189 39.830 39.000 -0.599 0.000 1.349 91 F HN 1.005 nan 8.300 nan 0.000 0.464 92 G N -0.657 108.037 108.800 -0.177 0.000 2.328 92 G HA2 0.467 4.430 3.960 0.004 0.000 0.295 92 G HA3 0.467 4.430 3.960 0.004 0.000 0.295 92 G C -2.391 172.412 174.900 -0.161 0.000 1.413 92 G CA -0.783 44.185 45.100 -0.220 0.000 0.817 92 G HN 0.964 nan 8.290 nan 0.000 0.546 93 C N -0.289 118.931 119.300 -0.134 0.000 2.435 93 C HA 1.076 5.539 4.460 0.004 0.000 0.333 93 C C 1.002 175.893 174.990 -0.165 0.000 1.202 93 C CA 0.689 59.642 59.018 -0.107 0.000 1.830 93 C CB 0.866 28.578 27.740 -0.046 0.000 2.326 93 C HN 1.474 nan 8.230 nan 0.000 0.507 94 G N 0.265 109.009 108.800 -0.093 0.000 2.664 94 G HA2 0.767 4.730 3.960 0.004 0.000 0.303 94 G HA3 0.767 4.730 3.960 0.004 0.000 0.303 94 G C -1.942 172.958 174.900 -0.000 0.000 1.243 94 G CA 0.115 45.168 45.100 -0.080 0.000 0.826 94 G HN 1.188 nan 8.290 nan 0.000 0.498 95 A N -0.185 122.589 122.820 -0.076 0.000 2.411 95 A HA 0.633 4.955 4.320 0.004 0.000 0.285 95 A C 0.987 178.242 177.584 -0.548 0.000 1.129 95 A CA 0.640 52.391 52.037 -0.476 0.000 0.736 95 A CB 1.394 19.718 19.000 -1.126 0.000 1.186 95 A HN 1.935 nan 8.150 nan 0.000 0.445 96 S N 1.735 116.866 115.700 -0.948 0.000 2.440 96 S HA -0.166 4.306 4.470 0.004 0.000 0.238 96 S C 1.546 175.838 174.600 -0.515 0.000 1.010 96 S CA 2.087 59.539 58.200 -1.248 0.000 0.972 96 S CB -0.454 62.033 63.200 -1.189 0.000 0.774 96 S HN 0.900 nan 8.310 nan 0.000 0.501 97 S N 0.365 115.873 115.700 -0.319 0.000 2.402 97 S HA 0.094 4.567 4.470 0.004 0.000 0.229 97 S C 0.383 175.073 174.600 0.150 0.000 1.021 97 S CA 0.206 58.361 58.200 -0.075 0.000 0.974 97 S CB -0.526 62.671 63.200 -0.004 0.000 0.800 97 S HN 0.576 nan 8.310 nan 0.000 0.484 98 Y N 2.168 122.400 120.300 -0.114 0.000 2.330 98 Y HA 0.314 4.866 4.550 0.004 0.000 0.341 98 Y C 1.807 177.635 175.900 -0.119 0.000 1.278 98 Y CA -1.734 56.312 58.100 -0.089 0.000 1.453 98 Y CB 0.002 38.435 38.460 -0.044 0.000 1.342 98 Y HN 0.042 nan 8.280 nan 0.000 0.590 99 E N 1.078 121.236 120.200 -0.069 0.000 2.038 99 E HA -0.183 4.170 4.350 0.004 0.000 0.195 99 E C -0.609 175.740 176.600 -0.419 0.000 1.000 99 E CA 1.650 57.831 56.400 -0.366 0.000 0.803 99 E CB -0.288 29.030 29.700 -0.636 0.000 0.750 99 E HN 0.515 nan 8.360 nan 0.000 0.448 100 Y N 0.287 120.657 120.300 0.117 0.000 2.958 100 Y HA 0.231 4.784 4.550 0.004 0.000 0.336 100 Y C -0.521 175.460 175.900 0.135 0.000 1.160 100 Y CA -1.367 56.789 58.100 0.094 0.000 1.292 100 Y CB -0.320 38.165 38.460 0.041 0.000 1.306 100 Y HN -0.079 nan 8.280 nan 0.000 0.547 101 F N 1.951 121.941 119.950 0.068 0.000 2.557 101 F HA 0.167 4.697 4.527 0.005 0.000 0.384 101 F C 0.754 176.541 175.800 -0.021 0.000 1.057 101 F CA -0.566 57.426 58.000 -0.014 0.000 1.169 101 F CB -0.097 38.875 39.000 -0.046 0.000 1.070 101 F HN 0.649 nan 8.300 nan 0.000 0.554 102 C N 4.629 123.738 119.300 -0.319 0.000 4.268 102 C HA -0.202 4.261 4.460 0.004 0.000 0.299 102 C C 2.090 176.941 174.990 -0.232 0.000 1.429 102 C CA 0.667 59.425 59.018 -0.433 0.000 2.018 102 C CB -2.576 24.729 27.740 -0.724 0.000 1.277 102 C HN 1.168 nan 8.230 nan 0.000 0.767 103 G N -0.163 108.592 108.800 -0.074 0.000 2.470 103 G HA2 0.083 4.046 3.960 0.004 0.000 0.220 103 G HA3 0.083 4.046 3.960 0.004 0.000 0.220 103 G C 1.537 176.365 174.900 -0.120 0.000 1.121 103 G CA 0.949 46.025 45.100 -0.040 0.000 0.766 103 G HN 1.063 nan 8.290 nan 0.000 0.553 104 A N 0.185 122.909 122.820 -0.160 0.000 1.969 104 A HA 0.128 4.451 4.320 0.004 0.000 0.218 104 A C 2.560 180.016 177.584 -0.212 0.000 1.169 104 A CA 1.570 53.481 52.037 -0.209 0.000 0.635 104 A CB -0.394 18.463 19.000 -0.238 0.000 0.810 104 A HN 0.237 nan 8.150 nan 0.000 0.445 105 V N 0.916 120.701 119.914 -0.215 0.000 2.343 105 V HA -0.249 3.874 4.120 0.004 0.000 0.247 105 V C 2.104 178.141 176.094 -0.095 0.000 1.051 105 V CA 2.231 64.422 62.300 -0.182 0.000 1.036 105 V CB -0.843 30.852 31.823 -0.212 0.000 0.654 105 V HN 0.515 nan 8.190 nan 0.000 0.451 106 D N 0.775 121.126 120.400 -0.080 0.000 2.117 106 D HA -0.132 4.510 4.640 0.004 0.000 0.197 106 D C 2.231 178.536 176.300 0.008 0.000 0.987 106 D CA 1.686 55.669 54.000 -0.027 0.000 0.829 106 D CB -0.415 40.371 40.800 -0.022 0.000 0.961 106 D HN 0.459 nan 8.370 nan 0.000 0.460 107 A N 0.716 123.528 122.820 -0.013 0.000 1.902 107 A HA -0.121 4.202 4.320 0.004 0.000 0.217 107 A C 2.382 180.110 177.584 0.240 0.000 1.181 107 A CA 0.921 52.990 52.037 0.054 0.000 0.623 107 A CB -0.708 18.235 19.000 -0.095 0.000 0.818 107 A HN 0.177 nan 8.150 nan 0.000 0.443 108 I N -0.415 120.267 120.570 0.187 0.000 2.202 108 I HA -0.236 3.936 4.170 0.004 0.000 0.242 108 I C 2.505 178.745 176.117 0.205 0.000 1.091 108 I CA 1.447 62.942 61.300 0.325 0.000 1.368 108 I CB -0.435 37.671 38.000 0.177 0.000 1.058 108 I HN 0.398 nan 8.210 nan 0.000 0.410 109 E N 0.554 120.824 120.200 0.116 0.000 2.058 109 E HA -0.316 4.036 4.350 0.004 0.000 0.194 109 E C 2.069 178.726 176.600 0.094 0.000 0.997 109 E CA 1.681 58.138 56.400 0.095 0.000 0.801 109 E CB -0.158 29.583 29.700 0.068 0.000 0.746 109 E HN 0.466 nan 8.360 nan 0.000 0.450 110 E N 1.303 121.560 120.200 0.094 0.000 2.085 110 E HA -0.227 4.125 4.350 0.004 0.000 0.194 110 E C 2.029 178.675 176.600 0.077 0.000 0.994 110 E CA 1.438 57.887 56.400 0.080 0.000 0.801 110 E CB 0.060 29.805 29.700 0.075 0.000 0.743 110 E HN 0.031 nan 8.360 nan 0.000 0.453 111 K N -0.027 120.431 120.400 0.096 0.000 2.057 111 K HA -0.098 4.224 4.320 0.004 0.000 0.206 111 K C 2.178 178.789 176.600 0.019 0.000 1.050 111 K CA 1.110 57.405 56.287 0.013 0.000 0.935 111 K CB -0.096 32.325 32.500 -0.132 0.000 0.715 111 K HN 0.170 nan 8.250 nan 0.000 0.439 112 L N 0.824 122.088 121.223 0.069 0.000 2.042 112 L HA -0.228 4.115 4.340 0.004 0.000 0.210 112 L C 2.398 179.308 176.870 0.066 0.000 1.076 112 L CA 1.345 56.237 54.840 0.087 0.000 0.749 112 L CB -0.322 41.809 42.059 0.121 0.000 0.893 112 L HN 0.102 nan 8.230 nan 0.000 0.432 113 K N 0.456 120.892 120.400 0.060 0.000 2.032 113 K HA -0.172 4.151 4.320 0.004 0.000 0.209 113 K C 1.744 178.365 176.600 0.036 0.000 1.048 113 K CA 1.871 58.187 56.287 0.048 0.000 0.927 113 K CB -0.345 32.182 32.500 0.046 0.000 0.712 113 K HN 0.364 nan 8.250 nan 0.000 0.441 114 N N -0.150 118.567 118.700 0.028 0.000 2.289 114 N HA -0.108 4.635 4.740 0.004 0.000 0.184 114 N C 0.982 176.497 175.510 0.009 0.000 1.016 114 N CA 0.632 53.691 53.050 0.015 0.000 0.872 114 N CB -0.020 38.470 38.487 0.005 0.000 0.973 114 N HN 0.066 nan 8.380 nan 0.000 0.433 115 L N -0.135 121.096 121.223 0.013 0.000 2.612 115 L HA 0.167 4.510 4.340 0.004 0.000 0.230 115 L C 1.069 177.957 176.870 0.029 0.000 1.140 115 L CA -0.076 54.771 54.840 0.012 0.000 0.896 115 L CB -0.056 42.009 42.059 0.010 0.000 1.065 115 L HN 0.258 nan 8.230 nan 0.000 0.447 116 G N 0.055 108.876 108.800 0.034 0.000 2.136 116 G HA2 -0.258 3.704 3.960 0.004 0.000 0.242 116 G HA3 -0.258 3.704 3.960 0.004 0.000 0.242 116 G C 0.397 175.328 174.900 0.052 0.000 0.989 116 G CA 0.070 45.193 45.100 0.038 0.000 0.682 116 G HN 0.489 nan 8.290 nan 0.000 0.522 117 A N -0.376 122.483 122.820 0.066 0.000 2.346 117 A HA 0.655 4.978 4.320 0.004 0.000 0.252 117 A C 0.525 178.143 177.584 0.056 0.000 1.089 117 A CA 0.500 52.583 52.037 0.077 0.000 0.797 117 A CB 0.485 19.545 19.000 0.099 0.000 1.047 117 A HN 0.684 nan 8.150 nan 0.000 0.494 118 E N 1.223 121.453 120.200 0.049 0.000 2.073 118 E HA 0.349 4.701 4.350 0.004 0.000 0.269 118 E C -1.023 175.598 176.600 0.035 0.000 0.917 118 E CA -0.686 55.735 56.400 0.036 0.000 0.757 118 E CB 0.398 30.115 29.700 0.027 0.000 1.111 118 E HN 0.450 nan 8.360 nan 0.000 0.410 119 I N 6.707 127.301 120.570 0.040 0.000 2.421 119 I HA -0.053 4.119 4.170 0.004 0.000 0.291 119 I C 1.523 177.657 176.117 0.028 0.000 1.089 119 I CA 0.124 61.452 61.300 0.047 0.000 1.354 119 I CB 0.396 38.432 38.000 0.060 0.000 1.413 119 I HN 0.507 nan 8.210 nan 0.000 0.513 120 V N 3.431 123.351 119.914 0.010 0.000 2.788 120 V HA 0.058 4.181 4.120 0.004 0.000 0.251 120 V C 0.688 176.756 176.094 -0.045 0.000 1.068 120 V CA 0.935 63.219 62.300 -0.025 0.000 1.090 120 V CB -0.272 31.519 31.823 -0.055 0.000 0.710 120 V HN 0.722 nan 8.190 nan 0.000 0.467 121 Q N 0.016 119.805 119.800 -0.018 0.000 2.391 121 Q HA 0.397 4.739 4.340 0.004 0.000 0.279 121 Q C -1.682 174.399 176.000 0.135 0.000 1.028 121 Q CA -0.562 55.239 55.803 -0.004 0.000 0.836 121 Q CB 2.018 30.643 28.738 -0.190 0.000 1.414 121 Q HN 0.410 nan 8.270 nan 0.000 0.397 122 D N 0.878 121.374 120.400 0.161 0.000 2.414 122 D HA 0.325 4.968 4.640 0.004 0.000 0.242 122 D C 0.195 176.695 176.300 0.333 0.000 1.129 122 D CA 0.406 54.519 54.000 0.189 0.000 0.885 122 D CB 0.698 41.580 40.800 0.136 0.000 1.198 122 D HN 0.675 nan 8.370 nan 0.000 0.437 123 G N 0.900 109.833 108.800 0.221 0.000 2.391 123 G HA2 0.166 4.129 3.960 0.004 0.000 0.234 123 G HA3 0.166 4.129 3.960 0.004 0.000 0.234 123 G C -0.131 174.741 174.900 -0.047 0.000 1.284 123 G CA -0.322 44.862 45.100 0.140 0.000 0.873 123 G HN 0.358 nan 8.290 nan 0.000 0.549 124 L N 2.158 123.092 121.223 -0.481 0.000 2.281 124 L HA 0.460 4.803 4.340 0.004 0.000 0.285 124 L C 0.504 177.128 176.870 -0.410 0.000 1.074 124 L CA -0.267 54.126 54.840 -0.745 0.000 0.817 124 L CB 0.525 41.681 42.059 -1.504 0.000 1.168 124 L HN 0.514 nan 8.230 nan 0.000 0.434 125 R N 6.546 126.867 120.500 -0.298 0.000 2.320 125 R HA 0.493 4.836 4.340 0.004 0.000 0.319 125 R C -0.994 175.199 176.300 -0.178 0.000 0.969 125 R CA -0.777 55.107 56.100 -0.360 0.000 0.857 125 R CB 1.077 31.058 30.300 -0.532 0.000 1.160 125 R HN 0.501 nan 8.270 nan 0.000 0.491 126 I N 2.147 122.646 120.570 -0.120 0.000 2.365 126 I HA 0.115 4.287 4.170 0.004 0.000 0.291 126 I C 0.271 176.498 176.117 0.183 0.000 1.004 126 I CA -0.507 60.811 61.300 0.030 0.000 1.311 126 I CB 1.124 39.117 38.000 -0.011 0.000 1.401 126 I HN 0.466 nan 8.210 nan 0.000 0.491 127 D N 4.540 125.062 120.400 0.203 0.000 2.249 127 D HA 0.530 5.172 4.640 0.004 0.000 0.246 127 D C 0.634 176.919 176.300 -0.024 0.000 1.114 127 D CA 0.776 54.831 54.000 0.092 0.000 0.854 127 D CB 1.419 42.156 40.800 -0.106 0.000 1.132 127 D HN 0.848 nan 8.370 nan 0.000 0.461 128 G N 3.986 112.743 108.800 -0.072 0.000 2.569 128 G HA2 -0.248 3.715 3.960 0.004 0.000 0.259 128 G HA3 -0.248 3.715 3.960 0.004 0.000 0.259 128 G C -0.226 174.633 174.900 -0.068 0.000 1.263 128 G CA -0.091 44.957 45.100 -0.087 0.000 0.928 128 G HN 0.674 nan 8.290 nan 0.000 0.572 129 D N 1.861 122.215 120.400 -0.077 0.000 2.371 129 D HA 0.353 4.996 4.640 0.004 0.000 0.256 129 D C -0.157 176.087 176.300 -0.093 0.000 1.193 129 D CA -1.226 52.715 54.000 -0.098 0.000 0.881 129 D CB 1.279 42.011 40.800 -0.113 0.000 1.143 129 D HN 0.098 nan 8.370 nan 0.000 0.473 130 P HA -0.055 nan 4.420 nan 0.000 0.223 130 P C 0.988 178.255 177.300 -0.055 0.000 1.151 130 P CA 0.582 63.671 63.100 -0.018 0.000 0.787 130 P CB 0.364 32.131 31.700 0.111 0.000 0.788 131 R N 0.103 120.407 120.500 -0.327 0.000 2.241 131 R HA 0.041 4.384 4.340 0.004 0.000 0.224 131 R C 1.999 178.252 176.300 -0.079 0.000 1.101 131 R CA 1.199 57.112 56.100 -0.311 0.000 0.995 131 R CB -0.557 29.471 30.300 -0.453 0.000 0.870 131 R HN 0.156 nan 8.270 nan 0.000 0.463 132 A N -0.141 122.640 122.820 -0.065 0.000 2.308 132 A HA 0.373 4.696 4.320 0.004 0.000 0.217 132 A C 1.311 178.890 177.584 -0.008 0.000 1.216 132 A CA 0.416 52.433 52.037 -0.034 0.000 0.864 132 A CB 0.469 19.441 19.000 -0.047 0.000 0.902 132 A HN 0.241 nan 8.150 nan 0.000 0.499 133 A N -0.952 121.876 122.820 0.013 0.000 2.610 133 A HA 0.351 4.673 4.320 0.004 0.000 0.291 133 A C 1.498 179.109 177.584 0.045 0.000 1.116 133 A CA -0.144 51.907 52.037 0.023 0.000 0.963 133 A CB -0.267 18.743 19.000 0.017 0.000 1.220 133 A HN 0.323 nan 8.150 nan 0.000 0.530 134 R N 0.602 121.142 120.500 0.066 0.000 2.119 134 R HA -0.189 4.153 4.340 0.004 0.000 0.246 134 R C 0.881 177.204 176.300 0.038 0.000 1.146 134 R CA 2.092 58.237 56.100 0.075 0.000 0.962 134 R CB -0.076 30.277 30.300 0.087 0.000 0.863 134 R HN 0.504 nan 8.270 nan 0.000 0.442 135 D N 0.182 120.599 120.400 0.028 0.000 2.144 135 D HA -0.133 4.510 4.640 0.004 0.000 0.199 135 D C 1.382 177.702 176.300 0.032 0.000 0.984 135 D CA 1.096 55.108 54.000 0.020 0.000 0.834 135 D CB -0.256 40.550 40.800 0.012 0.000 0.955 135 D HN 0.247 nan 8.370 nan 0.000 0.465 136 D N 0.374 120.798 120.400 0.040 0.000 2.149 136 D HA -0.037 4.606 4.640 0.004 0.000 0.201 136 D C 2.350 178.701 176.300 0.086 0.000 0.972 136 D CA 0.267 54.303 54.000 0.060 0.000 0.835 136 D CB -0.100 40.725 40.800 0.042 0.000 0.966 136 D HN 0.286 nan 8.370 nan 0.000 0.476 137 I N 0.473 121.071 120.570 0.046 0.000 2.142 137 I HA -0.221 3.951 4.170 0.004 0.000 0.240 137 I C 2.476 178.647 176.117 0.090 0.000 1.078 137 I CA 0.633 61.952 61.300 0.032 0.000 1.343 137 I CB -0.311 37.671 38.000 -0.030 0.000 1.046 137 I HN -0.127 nan 8.210 nan 0.000 0.405 138 V N 1.275 121.215 119.914 0.044 0.000 2.287 138 V HA -0.265 3.858 4.120 0.004 0.000 0.248 138 V C 2.580 178.712 176.094 0.064 0.000 1.053 138 V CA 2.366 64.683 62.300 0.030 0.000 1.027 138 V CB -1.374 30.449 31.823 -0.000 0.000 0.646 138 V HN 0.605 nan 8.190 nan 0.000 0.447 139 G N -1.883 106.965 108.800 0.081 0.000 2.402 139 G HA2 -0.320 3.642 3.960 0.004 0.000 0.216 139 G HA3 -0.320 3.642 3.960 0.004 0.000 0.216 139 G C 1.379 176.375 174.900 0.160 0.000 1.162 139 G CA 0.719 45.878 45.100 0.098 0.000 0.777 139 G HN 0.643 nan 8.290 nan 0.000 0.539 140 W N 1.733 123.028 121.300 -0.008 0.000 2.388 140 W HA 0.146 4.808 4.660 0.003 0.000 0.294 140 W C 2.649 179.144 176.519 -0.041 0.000 1.212 140 W CA 1.825 59.158 57.345 -0.019 0.000 1.271 140 W CB -0.001 29.437 29.460 -0.037 0.000 1.126 140 W HN 0.231 nan 8.180 nan 0.000 0.535 141 A N -0.806 122.071 122.820 0.094 0.000 1.930 141 A HA -0.257 4.066 4.320 0.004 0.000 0.217 141 A C 2.075 179.550 177.584 -0.181 0.000 1.175 141 A CA 1.791 53.760 52.037 -0.113 0.000 0.627 141 A CB -1.428 17.560 19.000 -0.020 0.000 0.815 141 A HN 0.624 nan 8.150 nan 0.000 0.443 142 H N -0.057 118.919 119.070 -0.157 0.000 2.321 142 H HA -0.141 4.418 4.556 0.004 0.000 0.300 142 H C 1.228 176.455 175.328 -0.169 0.000 1.087 142 H CA 1.846 57.812 56.048 -0.138 0.000 1.319 142 H CB -0.044 29.671 29.762 -0.078 0.000 1.379 142 H HN 0.373 nan 8.280 nan 0.000 0.501 143 D N 0.267 120.554 120.400 -0.189 0.000 2.144 143 D HA -0.112 4.531 4.640 0.004 0.000 0.199 143 D C 2.485 178.567 176.300 -0.363 0.000 0.984 143 D CA 0.740 54.581 54.000 -0.266 0.000 0.834 143 D CB -0.220 40.468 40.800 -0.187 0.000 0.955 143 D HN 0.216 nan 8.370 nan 0.000 0.465 144 V N 0.863 120.470 119.914 -0.511 0.000 2.407 144 V HA -0.213 3.910 4.120 0.004 0.000 0.248 144 V C 2.471 178.387 176.094 -0.296 0.000 1.055 144 V CA 1.427 63.433 62.300 -0.490 0.000 1.049 144 V CB -0.304 31.092 31.823 -0.711 0.000 0.662 144 V HN 0.152 nan 8.190 nan 0.000 0.455 145 R N 0.036 120.362 120.500 -0.289 0.000 2.091 145 R HA -0.131 4.212 4.340 0.004 0.000 0.238 145 R C 2.372 178.595 176.300 -0.129 0.000 1.136 145 R CA 1.582 57.582 56.100 -0.167 0.000 0.959 145 R CB -0.746 29.420 30.300 -0.223 0.000 0.856 145 R HN 0.590 nan 8.270 nan 0.000 0.437 146 G N -0.245 108.413 108.800 -0.237 0.000 2.572 146 G HA2 -0.101 3.862 3.960 0.004 0.000 0.216 146 G HA3 -0.101 3.862 3.960 0.004 0.000 0.216 146 G C 1.247 176.067 174.900 -0.133 0.000 1.133 146 G CA 0.565 45.547 45.100 -0.197 0.000 0.791 146 G HN 0.385 nan 8.290 nan 0.000 0.538 147 A N 0.204 122.939 122.820 -0.141 0.000 2.195 147 A HA 0.494 4.817 4.320 0.004 0.000 0.210 147 A C 1.348 178.892 177.584 -0.068 0.000 1.165 147 A CA 0.039 52.013 52.037 -0.104 0.000 0.806 147 A CB -0.253 18.667 19.000 -0.133 0.000 0.847 147 A HN 0.550 nan 8.150 nan 0.000 0.482 148 I N 0.000 120.539 120.570 -0.051 0.000 2.984 148 I HA 0.000 4.173 4.170 0.004 0.000 0.288 148 I CA 0.000 61.289 61.300 -0.018 0.000 1.566 148 I CB 0.000 38.012 38.000 0.020 0.000 1.214 148 I HN 0.000 nan 8.210 nan 0.000 0.494