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 2j8r_1_B DATA FIRST_RESID 3 DATA SEQUENCE ASIRDAGVAD LPGILAIYND AVGNTTAIWN ETPVDLANRQ AWFDARARQG DATA SEQUENCE YPILVASDAA GEVLGYASYG DWRPFEGFRG TVEHSVYVRD DQRGKGLGVQ DATA SEQUENCE LLQALIERAR AQGLHVMVAA IESGNAASIG LHRRLGFEIS GQMPQVGQKF DATA SEQUENCE GRWLDLTFMQ LNLDPTRSAP 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.602 177.584 0.030 0.000 1.274 3 A CA 0.000 52.055 52.037 0.030 0.000 0.836 3 A CB 0.000 19.022 19.000 0.036 0.000 0.831 4 S N 0.888 116.609 115.700 0.035 0.000 2.532 4 S HA 0.833 5.304 4.470 0.002 0.000 0.301 4 S C -0.479 174.147 174.600 0.044 0.000 1.083 4 S CA -0.738 57.483 58.200 0.035 0.000 1.025 4 S CB 1.239 64.458 63.200 0.031 0.000 1.056 4 S HN 0.745 nan 8.310 nan 0.000 0.494 5 I N 2.871 123.467 120.570 0.042 0.000 2.359 5 I HA 0.584 4.754 4.170 0.002 0.000 0.294 5 I C 0.468 176.614 176.117 0.050 0.000 0.987 5 I CA -0.433 60.898 61.300 0.052 0.000 1.225 5 I CB 1.110 39.139 38.000 0.047 0.000 1.366 5 I HN 0.988 nan 8.210 nan 0.000 0.466 6 R N 3.183 123.719 120.500 0.059 0.000 2.752 6 R HA 0.518 4.859 4.340 0.002 0.000 0.271 6 R C -1.354 174.984 176.300 0.063 0.000 1.026 6 R CA -0.938 55.194 56.100 0.053 0.000 0.901 6 R CB 1.488 31.817 30.300 0.049 0.000 1.243 6 R HN 0.348 nan 8.270 nan 0.000 0.463 7 D N 0.522 120.953 120.400 0.051 0.000 2.372 7 D HA 0.226 4.867 4.640 0.002 0.000 0.243 7 D C -0.120 176.230 176.300 0.084 0.000 1.121 7 D CA 0.314 54.344 54.000 0.050 0.000 0.898 7 D CB 1.493 42.307 40.800 0.024 0.000 1.202 7 D HN 0.583 nan 8.370 nan 0.000 0.428 8 A N 1.639 124.529 122.820 0.116 0.000 2.371 8 A HA 0.548 4.869 4.320 0.002 0.000 0.257 8 A C 0.494 178.240 177.584 0.269 0.000 1.089 8 A CA -0.101 52.046 52.037 0.184 0.000 0.794 8 A CB 0.881 20.025 19.000 0.239 0.000 1.029 8 A HN 0.560 nan 8.150 nan 0.000 0.488 9 G N -0.627 108.272 108.800 0.165 0.000 2.644 9 G HA2 0.455 4.415 3.960 0.002 0.000 0.307 9 G HA3 0.455 4.415 3.960 0.002 0.000 0.307 9 G C 0.657 175.453 174.900 -0.174 0.000 1.250 9 G CA -0.104 45.060 45.100 0.107 0.000 0.996 9 G HN 0.655 nan 8.290 nan 0.000 0.489 10 V N 0.969 120.678 119.914 -0.341 0.000 2.380 10 V HA -0.223 3.898 4.120 0.002 0.000 0.251 10 V C 3.167 179.092 176.094 -0.281 0.000 1.063 10 V CA 2.622 64.610 62.300 -0.521 0.000 1.055 10 V CB -0.832 30.781 31.823 -0.350 0.000 0.657 10 V HN 0.834 nan 8.190 nan 0.000 0.455 11 A N -0.633 122.096 122.820 -0.153 0.000 2.172 11 A HA -0.184 4.137 4.320 0.002 0.000 0.216 11 A C 1.830 179.370 177.584 -0.074 0.000 1.154 11 A CA 1.574 53.555 52.037 -0.092 0.000 0.701 11 A CB -0.376 18.594 19.000 -0.051 0.000 0.789 11 A HN 0.583 nan 8.150 nan 0.000 0.465 12 D N -0.353 120.000 120.400 -0.077 0.000 2.348 12 D HA 0.066 4.707 4.640 0.002 0.000 0.211 12 D C 1.765 178.031 176.300 -0.056 0.000 0.998 12 D CA 0.167 54.146 54.000 -0.034 0.000 0.873 12 D CB 0.009 40.820 40.800 0.018 0.000 0.925 12 D HN 0.439 nan 8.370 nan 0.000 0.524 13 L N 1.003 122.156 121.223 -0.116 0.000 2.042 13 L HA -0.140 4.201 4.340 0.002 0.000 0.210 13 L C -0.412 176.408 176.870 -0.083 0.000 1.076 13 L CA 1.473 56.248 54.840 -0.108 0.000 0.749 13 L CB -1.519 40.439 42.059 -0.169 0.000 0.893 13 L HN 0.010 nan 8.230 nan 0.000 0.432 14 P HA -0.132 nan 4.420 nan 0.000 0.217 14 P C 1.553 178.835 177.300 -0.031 0.000 1.150 14 P CA 1.679 64.751 63.100 -0.046 0.000 0.832 14 P CB -0.133 31.544 31.700 -0.037 0.000 0.787 15 G N -0.581 108.207 108.800 -0.021 0.000 2.403 15 G HA2 -0.188 3.773 3.960 0.002 0.000 0.216 15 G HA3 -0.188 3.773 3.960 0.002 0.000 0.216 15 G C 1.528 176.430 174.900 0.003 0.000 1.154 15 G CA 0.341 45.445 45.100 0.006 0.000 0.784 15 G HN 0.217 nan 8.290 nan 0.000 0.538 16 I N 0.080 120.611 120.570 -0.065 0.000 2.226 16 I HA -0.121 4.050 4.170 0.002 0.000 0.245 16 I C 2.576 178.586 176.117 -0.180 0.000 1.100 16 I CA 0.565 61.730 61.300 -0.224 0.000 1.374 16 I CB -0.160 37.584 38.000 -0.427 0.000 1.057 16 I HN 0.177 nan 8.210 nan 0.000 0.413 17 L N 1.287 122.432 121.223 -0.129 0.000 2.012 17 L HA -0.194 4.147 4.340 0.002 0.000 0.210 17 L C 2.561 179.440 176.870 0.015 0.000 1.073 17 L CA 2.236 57.032 54.840 -0.073 0.000 0.748 17 L CB -0.754 41.269 42.059 -0.062 0.000 0.891 17 L HN 0.190 nan 8.230 nan 0.000 0.431 18 A N -0.328 122.501 122.820 0.015 0.000 1.902 18 A HA -0.178 4.142 4.320 0.002 0.000 0.217 18 A C 2.274 179.891 177.584 0.056 0.000 1.181 18 A CA 2.116 54.173 52.037 0.034 0.000 0.623 18 A CB -0.883 18.134 19.000 0.029 0.000 0.818 18 A HN 0.534 nan 8.150 nan 0.000 0.443 19 I N -2.164 118.459 120.570 0.089 0.000 2.252 19 I HA -0.246 3.924 4.170 0.002 0.000 0.245 19 I C 2.475 178.639 176.117 0.079 0.000 1.102 19 I CA 1.720 63.098 61.300 0.130 0.000 1.385 19 I CB -0.433 37.719 38.000 0.255 0.000 1.064 19 I HN 0.531 nan 8.210 nan 0.000 0.414 20 Y N 2.271 122.521 120.300 -0.084 0.000 2.114 20 Y HA -0.273 4.278 4.550 0.001 0.000 0.284 20 Y C 2.400 178.230 175.900 -0.117 0.000 1.143 20 Y CA 1.780 59.738 58.100 -0.237 0.000 1.135 20 Y CB -0.338 37.934 38.460 -0.314 0.000 0.980 20 Y HN 0.160 nan 8.280 nan 0.000 0.499 21 N N 0.379 119.069 118.700 -0.016 0.000 2.309 21 N HA -0.167 4.574 4.740 0.002 0.000 0.182 21 N C 1.440 176.908 175.510 -0.070 0.000 1.018 21 N CA 1.405 54.417 53.050 -0.062 0.000 0.876 21 N CB -0.492 38.014 38.487 0.033 0.000 0.972 21 N HN 0.518 nan 8.380 nan 0.000 0.434 22 D N 0.618 120.999 120.400 -0.033 0.000 2.149 22 D HA 0.037 4.678 4.640 0.002 0.000 0.201 22 D C 1.686 177.987 176.300 0.000 0.000 0.972 22 D CA 0.828 54.828 54.000 0.001 0.000 0.835 22 D CB 0.048 40.865 40.800 0.029 0.000 0.966 22 D HN 0.162 nan 8.370 nan 0.000 0.476 23 A N 0.200 123.001 122.820 -0.032 0.000 1.898 23 A HA -0.089 4.232 4.320 0.002 0.000 0.216 23 A C 2.601 180.159 177.584 -0.043 0.000 1.181 23 A CA 1.423 53.466 52.037 0.009 0.000 0.620 23 A CB -0.753 18.294 19.000 0.080 0.000 0.819 23 A HN 0.191 nan 8.150 nan 0.000 0.442 24 V N -0.269 119.524 119.914 -0.201 0.000 2.295 24 V HA -0.179 3.942 4.120 0.002 0.000 0.246 24 V C 2.719 178.797 176.094 -0.025 0.000 1.049 24 V CA 2.124 64.314 62.300 -0.183 0.000 1.024 24 V CB -1.181 30.475 31.823 -0.278 0.000 0.648 24 V HN 0.615 nan 8.190 nan 0.000 0.447 25 G N -0.719 108.093 108.800 0.019 0.000 2.494 25 G HA2 -0.111 3.850 3.960 0.002 0.000 0.216 25 G HA3 -0.111 3.850 3.960 0.002 0.000 0.216 25 G C 1.187 176.212 174.900 0.209 0.000 1.140 25 G CA 0.457 45.621 45.100 0.107 0.000 0.801 25 G HN 0.541 nan 8.290 nan 0.000 0.536 26 N N -0.336 118.467 118.700 0.171 0.000 2.181 26 N HA 0.081 4.822 4.740 0.002 0.000 0.207 26 N C 0.637 176.260 175.510 0.188 0.000 1.182 26 N CA 0.705 53.837 53.050 0.136 0.000 0.893 26 N CB 1.246 39.758 38.487 0.042 0.000 1.032 26 N HN 0.447 nan 8.380 nan 0.000 0.513 27 T N -2.318 112.404 114.554 0.280 0.000 2.831 27 T HA 0.362 4.713 4.350 0.002 0.000 0.287 27 T C 0.711 175.609 174.700 0.329 0.000 1.070 27 T CA -0.453 61.806 62.100 0.265 0.000 1.010 27 T CB 1.706 70.665 68.868 0.151 0.000 1.264 27 T HN -0.029 nan 8.240 nan 0.000 0.532 28 T N -2.448 112.274 114.554 0.280 0.000 3.174 28 T HA 0.509 4.860 4.350 0.002 0.000 0.269 28 T C 1.754 176.670 174.700 0.359 0.000 1.017 28 T CA 0.197 62.491 62.100 0.322 0.000 0.899 28 T CB -0.296 68.752 68.868 0.299 0.000 1.077 28 T HN 0.827 nan 8.240 nan 0.000 0.552 29 A N 1.102 124.030 122.820 0.180 0.000 2.014 29 A HA 0.472 4.792 4.320 0.002 0.000 0.218 29 A C 0.853 178.429 177.584 -0.012 0.000 1.163 29 A CA 0.390 52.447 52.037 0.033 0.000 0.652 29 A CB -0.225 18.767 19.000 -0.013 0.000 0.808 29 A HN 0.628 nan 8.150 nan 0.000 0.449 30 I N -1.993 118.646 120.570 0.115 0.000 2.478 30 I HA 0.502 4.673 4.170 0.002 0.000 0.287 30 I C -1.607 174.658 176.117 0.247 0.000 1.042 30 I CA -1.050 60.304 61.300 0.090 0.000 1.067 30 I CB 1.257 39.301 38.000 0.073 0.000 1.233 30 I HN 0.200 nan 8.210 nan 0.000 0.431 31 W N 7.105 128.370 121.300 -0.058 0.000 1.694 31 W HA 0.417 5.078 4.660 0.002 0.000 0.425 31 W C -0.276 176.192 176.519 -0.085 0.000 0.615 31 W CA -0.616 56.673 57.345 -0.093 0.000 2.237 31 W CB -1.068 28.353 29.460 -0.065 0.000 1.478 31 W HN 0.375 nan 8.180 nan 0.000 0.427 32 N N 0.071 118.822 118.700 0.084 0.000 2.235 32 N HA 0.180 4.921 4.740 0.002 0.000 0.293 32 N C 0.394 175.862 175.510 -0.070 0.000 1.083 32 N CA -0.465 52.598 53.050 0.021 0.000 0.801 32 N CB 2.077 40.597 38.487 0.054 0.000 1.559 32 N HN 0.159 nan 8.380 nan 0.000 0.472 33 E N -0.408 119.746 120.200 -0.077 0.000 2.511 33 E HA 0.136 4.487 4.350 0.002 0.000 0.209 33 E C -0.442 176.133 176.600 -0.041 0.000 0.986 33 E CA 0.309 56.648 56.400 -0.102 0.000 0.974 33 E CB 0.724 30.340 29.700 -0.140 0.000 1.030 33 E HN 0.388 nan 8.360 nan 0.000 0.490 34 T N 4.067 118.612 114.554 -0.014 0.000 2.767 34 T HA 0.240 4.591 4.350 0.002 0.000 0.288 34 T C -2.204 172.515 174.700 0.031 0.000 0.963 34 T CA -1.372 60.734 62.100 0.010 0.000 1.019 34 T CB 1.355 70.235 68.868 0.020 0.000 0.923 34 T HN 0.013 nan 8.240 nan 0.000 0.468 35 P HA 0.331 nan 4.420 nan 0.000 0.274 35 P C -0.408 176.941 177.300 0.081 0.000 1.237 35 P CA -0.461 62.673 63.100 0.056 0.000 0.793 35 P CB 0.719 32.439 31.700 0.034 0.000 0.977 36 V N -1.819 118.166 119.914 0.119 0.000 3.177 36 V HA 0.663 4.784 4.120 0.002 0.000 0.319 36 V C -0.246 175.862 176.094 0.023 0.000 1.125 36 V CA -0.870 61.466 62.300 0.059 0.000 1.029 36 V CB 1.527 33.356 31.823 0.010 0.000 1.119 36 V HN 0.644 nan 8.190 nan 0.000 0.452 37 D N 0.391 120.789 120.400 -0.004 0.000 2.506 37 D HA 0.339 4.980 4.640 0.002 0.000 0.254 37 D C 0.759 177.043 176.300 -0.027 0.000 1.089 37 D CA -0.825 53.170 54.000 -0.009 0.000 1.050 37 D CB 1.283 42.081 40.800 -0.003 0.000 1.221 37 D HN 0.486 nan 8.370 nan 0.000 0.589 38 L N 0.714 121.922 121.223 -0.024 0.000 2.042 38 L HA -0.070 4.271 4.340 0.002 0.000 0.210 38 L C 2.210 179.068 176.870 -0.020 0.000 1.076 38 L CA 2.563 57.385 54.840 -0.031 0.000 0.749 38 L CB -1.166 40.874 42.059 -0.032 0.000 0.893 38 L HN 0.626 nan 8.230 nan 0.000 0.432 39 A N -0.466 122.348 122.820 -0.010 0.000 1.908 39 A HA -0.297 4.024 4.320 0.002 0.000 0.218 39 A C 2.268 179.863 177.584 0.019 0.000 1.181 39 A CA 1.964 54.003 52.037 0.004 0.000 0.627 39 A CB -1.021 17.982 19.000 0.005 0.000 0.818 39 A HN 0.689 nan 8.150 nan 0.000 0.445 40 N N -0.340 118.362 118.700 0.003 0.000 2.084 40 N HA -0.187 4.554 4.740 0.002 0.000 0.190 40 N C 1.741 177.268 175.510 0.027 0.000 1.030 40 N CA 1.328 54.379 53.050 0.001 0.000 0.849 40 N CB -0.279 38.183 38.487 -0.042 0.000 1.012 40 N HN 0.280 nan 8.380 nan 0.000 0.423 41 R N 0.660 121.156 120.500 -0.007 0.000 2.148 41 R HA -0.053 4.288 4.340 0.002 0.000 0.223 41 R C 2.053 178.514 176.300 0.269 0.000 1.088 41 R CA 0.628 56.780 56.100 0.086 0.000 0.985 41 R CB -0.703 29.563 30.300 -0.056 0.000 0.880 41 R HN 0.451 nan 8.270 nan 0.000 0.451 42 Q N 0.726 120.601 119.800 0.125 0.000 2.079 42 Q HA 0.024 4.365 4.340 0.002 0.000 0.200 42 Q C 1.840 177.949 176.000 0.182 0.000 0.974 42 Q CA 1.886 57.754 55.803 0.108 0.000 0.840 42 Q CB -0.240 28.510 28.738 0.020 0.000 0.898 42 Q HN 0.246 nan 8.270 nan 0.000 0.430 43 A N -0.426 122.485 122.820 0.152 0.000 1.902 43 A HA -0.158 4.162 4.320 0.002 0.000 0.217 43 A C 1.922 179.618 177.584 0.188 0.000 1.181 43 A CA 1.384 53.503 52.037 0.137 0.000 0.623 43 A CB -1.345 17.717 19.000 0.103 0.000 0.818 43 A HN 0.744 nan 8.150 nan 0.000 0.443 44 W N -0.190 121.127 121.300 0.029 0.000 2.358 44 W HA -0.208 4.453 4.660 0.002 0.000 0.303 44 W C 1.781 178.336 176.519 0.059 0.000 1.208 44 W CA 1.788 59.146 57.345 0.022 0.000 1.274 44 W CB -0.628 28.816 29.460 -0.027 0.000 1.138 44 W HN 0.329 nan 8.180 nan 0.000 0.515 45 F N 1.885 121.750 119.950 -0.142 0.000 2.095 45 F HA -0.259 4.269 4.527 0.001 0.000 0.298 45 F C 2.085 177.717 175.800 -0.280 0.000 1.104 45 F CA 2.614 60.383 58.000 -0.386 0.000 1.232 45 F CB -0.568 38.347 39.000 -0.140 0.000 0.987 45 F HN -0.190 nan 8.300 nan 0.000 0.475 46 D N 0.324 120.745 120.400 0.035 0.000 2.149 46 D HA -0.089 4.552 4.640 0.002 0.000 0.201 46 D C 2.381 178.598 176.300 -0.139 0.000 0.972 46 D CA 1.267 55.242 54.000 -0.043 0.000 0.835 46 D CB -0.620 40.215 40.800 0.058 0.000 0.966 46 D HN 0.396 nan 8.370 nan 0.000 0.476 47 A N 1.430 124.182 122.820 -0.114 0.000 1.902 47 A HA -0.173 4.147 4.320 0.002 0.000 0.217 47 A C 2.188 179.655 177.584 -0.194 0.000 1.181 47 A CA 1.066 53.039 52.037 -0.106 0.000 0.623 47 A CB -0.228 18.760 19.000 -0.020 0.000 0.818 47 A HN 0.019 nan 8.150 nan 0.000 0.443 48 R N -0.441 119.865 120.500 -0.324 0.000 2.073 48 R HA -0.071 4.270 4.340 0.002 0.000 0.234 48 R C 2.481 178.568 176.300 -0.354 0.000 1.134 48 R CA 1.433 57.323 56.100 -0.351 0.000 0.952 48 R CB -1.124 28.829 30.300 -0.579 0.000 0.850 48 R HN 0.523 nan 8.270 nan 0.000 0.433 49 A N 1.091 123.653 122.820 -0.430 0.000 1.908 49 A HA -0.186 4.135 4.320 0.002 0.000 0.218 49 A C 2.276 179.712 177.584 -0.247 0.000 1.181 49 A CA 1.479 53.300 52.037 -0.360 0.000 0.627 49 A CB -0.499 18.264 19.000 -0.394 0.000 0.818 49 A HN 0.234 nan 8.150 nan 0.000 0.445 50 R N -0.596 119.773 120.500 -0.217 0.000 2.105 50 R HA -0.147 4.194 4.340 0.002 0.000 0.239 50 R C 2.048 178.223 176.300 -0.208 0.000 1.135 50 R CA 1.784 57.783 56.100 -0.169 0.000 0.967 50 R CB -0.190 30.032 30.300 -0.129 0.000 0.861 50 R HN 0.682 nan 8.270 nan 0.000 0.442 51 Q N -1.434 118.183 119.800 -0.305 0.000 2.425 51 Q HA 0.091 4.432 4.340 0.002 0.000 0.204 51 Q C 0.686 176.373 176.000 -0.523 0.000 0.933 51 Q CA 0.528 56.037 55.803 -0.491 0.000 0.939 51 Q CB 0.957 29.206 28.738 -0.815 0.000 1.044 51 Q HN 0.632 nan 8.270 nan 0.000 0.513 52 G N 0.601 109.212 108.800 -0.316 0.000 2.143 52 G HA2 -0.298 3.663 3.960 0.002 0.000 0.248 52 G HA3 -0.298 3.663 3.960 0.002 0.000 0.248 52 G C -0.282 174.599 174.900 -0.031 0.000 0.991 52 G CA -0.164 44.836 45.100 -0.166 0.000 0.689 52 G HN 0.419 nan 8.290 nan 0.000 0.522 53 Y N 1.342 121.556 120.300 -0.143 0.000 2.304 53 Y HA 0.420 4.971 4.550 0.001 0.000 0.328 53 Y C -1.331 174.335 175.900 -0.390 0.000 1.123 53 Y CA -2.200 55.747 58.100 -0.254 0.000 1.218 53 Y CB 1.460 39.791 38.460 -0.214 0.000 1.207 53 Y HN 0.063 nan 8.280 nan 0.000 0.495 54 P HA 0.269 nan 4.420 nan 0.000 0.276 54 P C -0.830 176.304 177.300 -0.276 0.000 1.244 54 P CA -0.071 62.863 63.100 -0.276 0.000 0.801 54 P CB 1.783 33.365 31.700 -0.197 0.000 1.006 55 I N 2.199 122.659 120.570 -0.183 0.000 2.468 55 I HA 0.322 4.493 4.170 0.002 0.000 0.284 55 I C -0.014 176.133 176.117 0.050 0.000 1.038 55 I CA -0.675 60.588 61.300 -0.061 0.000 1.083 55 I CB 1.468 39.350 38.000 -0.197 0.000 1.223 55 I HN 0.117 nan 8.210 nan 0.000 0.443 56 L N 6.779 128.086 121.223 0.140 0.000 2.330 56 L HA 0.799 5.139 4.340 0.002 0.000 0.271 56 L C -0.398 176.604 176.870 0.220 0.000 1.013 56 L CA -1.152 53.773 54.840 0.141 0.000 0.816 56 L CB 2.069 44.194 42.059 0.110 0.000 1.287 56 L HN 0.343 nan 8.230 nan 0.000 0.435 57 V N -1.237 118.782 119.914 0.176 0.000 2.876 57 V HA 0.891 5.012 4.120 0.002 0.000 0.312 57 V C -0.366 175.811 176.094 0.138 0.000 1.085 57 V CA -0.812 61.606 62.300 0.197 0.000 0.945 57 V CB 1.672 33.600 31.823 0.174 0.000 1.017 57 V HN 0.824 nan 8.190 nan 0.000 0.428 58 A N 2.460 125.362 122.820 0.137 0.000 2.260 58 A HA 0.868 5.189 4.320 0.002 0.000 0.308 58 A C 0.075 177.712 177.584 0.089 0.000 1.254 58 A CA -0.062 52.032 52.037 0.096 0.000 0.874 58 A CB 0.934 19.986 19.000 0.087 0.000 1.153 58 A HN 1.464 nan 8.150 nan 0.000 0.527 59 S N 0.844 116.586 115.700 0.069 0.000 2.661 59 S HA 0.694 5.165 4.470 0.002 0.000 0.285 59 S C -1.143 173.484 174.600 0.046 0.000 1.138 59 S CA -0.453 57.782 58.200 0.060 0.000 0.855 59 S CB 1.245 64.480 63.200 0.058 0.000 1.136 59 S HN 0.867 nan 8.310 nan 0.000 0.484 60 D N 0.832 121.256 120.400 0.040 0.000 2.616 60 D HA 0.657 5.298 4.640 0.002 0.000 0.260 60 D C 1.176 177.492 176.300 0.027 0.000 1.158 60 D CA -0.191 53.828 54.000 0.032 0.000 1.085 60 D CB 0.178 40.996 40.800 0.029 0.000 1.222 60 D HN 0.514 nan 8.370 nan 0.000 0.626 61 A N -0.232 122.602 122.820 0.023 0.000 1.940 61 A HA 0.014 4.335 4.320 0.002 0.000 0.219 61 A C 2.097 179.692 177.584 0.018 0.000 1.176 61 A CA 2.551 54.600 52.037 0.019 0.000 0.631 61 A CB -1.416 17.593 19.000 0.016 0.000 0.814 61 A HN 0.682 nan 8.150 nan 0.000 0.446 62 A N -2.077 120.754 122.820 0.019 0.000 2.066 62 A HA 0.354 4.675 4.320 0.002 0.000 0.218 62 A C 1.964 179.559 177.584 0.018 0.000 1.157 62 A CA 1.496 53.543 52.037 0.017 0.000 0.670 62 A CB -0.861 18.148 19.000 0.016 0.000 0.804 62 A HN 1.979 nan 8.150 nan 0.000 0.453 63 G N -0.747 108.067 108.800 0.023 0.000 2.141 63 G HA2 -0.239 3.722 3.960 0.002 0.000 0.231 63 G HA3 -0.239 3.722 3.960 0.002 0.000 0.231 63 G C -0.028 174.889 174.900 0.029 0.000 0.984 63 G CA 0.395 45.510 45.100 0.026 0.000 0.660 63 G HN 0.836 nan 8.290 nan 0.000 0.525 64 E N 0.240 120.459 120.200 0.031 0.000 2.354 64 E HA 0.449 4.800 4.350 0.002 0.000 0.269 64 E C 0.419 177.050 176.600 0.051 0.000 1.036 64 E CA -0.568 55.853 56.400 0.036 0.000 0.876 64 E CB 0.890 30.610 29.700 0.033 0.000 1.009 64 E HN 0.151 nan 8.360 nan 0.000 0.416 65 V N 6.973 126.923 119.914 0.060 0.000 2.372 65 V HA 0.037 4.158 4.120 0.002 0.000 0.261 65 V C 0.942 177.097 176.094 0.102 0.000 1.055 65 V CA 0.052 62.405 62.300 0.089 0.000 0.930 65 V CB 0.567 32.445 31.823 0.093 0.000 1.031 65 V HN 0.745 nan 8.190 nan 0.000 0.479 66 L N 4.205 125.491 121.223 0.105 0.000 2.529 66 L HA 0.512 4.853 4.340 0.002 0.000 0.223 66 L C 1.051 177.998 176.870 0.127 0.000 1.113 66 L CA 0.578 55.477 54.840 0.098 0.000 0.861 66 L CB 0.018 42.121 42.059 0.074 0.000 1.012 66 L HN 0.797 nan 8.230 nan 0.000 0.461 67 G N -0.744 108.161 108.800 0.176 0.000 2.355 67 G HA2 0.394 4.355 3.960 0.002 0.000 0.296 67 G HA3 0.394 4.355 3.960 0.002 0.000 0.296 67 G C -2.163 172.927 174.900 0.316 0.000 1.507 67 G CA -0.447 44.781 45.100 0.214 0.000 0.823 67 G HN -0.025 nan 8.290 nan 0.000 0.569 68 Y N -1.811 118.612 120.300 0.205 0.000 2.670 68 Y HA 0.918 5.468 4.550 0.001 0.000 0.334 68 Y C -0.412 175.657 175.900 0.281 0.000 1.185 68 Y CA -1.079 57.157 58.100 0.228 0.000 1.053 68 Y CB 1.417 40.029 38.460 0.252 0.000 1.298 68 Y HN 1.729 nan 8.280 nan 0.000 0.459 69 A N 1.262 124.308 122.820 0.377 0.000 2.604 69 A HA 0.846 5.167 4.320 0.002 0.000 0.295 69 A C -1.145 176.653 177.584 0.356 0.000 1.067 69 A CA 0.032 52.231 52.037 0.269 0.000 0.683 69 A CB 1.561 20.655 19.000 0.156 0.000 1.281 69 A HN 1.427 nan 8.150 nan 0.000 0.407 70 S N -0.890 115.018 115.700 0.346 0.000 2.655 70 S HA 0.845 5.316 4.470 0.002 0.000 0.266 70 S C -1.917 172.848 174.600 0.275 0.000 1.149 70 S CA -0.078 58.257 58.200 0.224 0.000 0.818 70 S CB 1.097 64.517 63.200 0.367 0.000 1.130 70 S HN 1.881 nan 8.310 nan 0.000 0.476 71 Y N -1.203 119.199 120.300 0.171 0.000 2.609 71 Y HA 0.870 5.420 4.550 0.001 0.000 0.336 71 Y C -0.129 175.751 175.900 -0.033 0.000 1.129 71 Y CA -0.556 57.596 58.100 0.087 0.000 1.040 71 Y CB 0.869 39.340 38.460 0.019 0.000 1.310 71 Y HN 0.938 nan 8.280 nan 0.000 0.460 72 G N -0.014 108.934 108.800 0.246 0.000 2.721 72 G HA2 0.382 4.343 3.960 0.002 0.000 0.296 72 G HA3 0.382 4.343 3.960 0.002 0.000 0.296 72 G C -1.830 173.190 174.900 0.201 0.000 1.383 72 G CA -1.107 44.120 45.100 0.211 0.000 0.788 72 G HN 0.591 nan 8.290 nan 0.000 0.500 73 D N -0.616 119.984 120.400 0.333 0.000 2.443 73 D HA 0.069 4.710 4.640 0.002 0.000 0.239 73 D C 0.166 176.642 176.300 0.294 0.000 1.136 73 D CA -0.114 54.068 54.000 0.303 0.000 0.879 73 D CB 1.774 42.749 40.800 0.292 0.000 1.195 73 D HN 0.392 nan 8.370 nan 0.000 0.443 74 W N 3.116 124.456 121.300 0.067 0.000 2.560 74 W HA 0.068 4.730 4.660 0.002 0.000 0.303 74 W C 0.264 176.741 176.519 -0.071 0.000 1.151 74 W CA 0.633 57.977 57.345 -0.001 0.000 1.426 74 W CB 0.345 29.785 29.460 -0.033 0.000 1.135 74 W HN 0.154 nan 8.180 nan 0.000 0.522 75 R N 0.712 121.021 120.500 -0.319 0.000 2.686 75 R HA 0.255 4.596 4.340 0.002 0.000 0.286 75 R C -2.162 174.047 176.300 -0.150 0.000 0.969 75 R CA -1.915 53.850 56.100 -0.557 0.000 0.898 75 R CB 1.810 31.285 30.300 -1.376 0.000 1.183 75 R HN -0.202 nan 8.270 nan 0.000 0.456 76 P HA 0.104 nan 4.420 nan 0.000 0.225 76 P C -1.238 175.684 177.300 -0.631 0.000 1.768 76 P CA 0.334 63.230 63.100 -0.340 0.000 0.943 76 P CB -0.211 31.246 31.700 -0.405 0.000 1.936 77 F N -1.120 118.934 119.950 0.175 0.000 2.596 77 F HA 0.268 4.796 4.527 0.001 0.000 0.311 77 F C 1.543 177.477 175.800 0.222 0.000 1.116 77 F CA -0.856 57.278 58.000 0.223 0.000 0.957 77 F CB 1.489 40.696 39.000 0.344 0.000 1.250 77 F HN -0.165 nan 8.300 nan 0.000 0.444 78 E N 1.657 122.020 120.200 0.272 0.000 2.147 78 E HA -0.191 4.160 4.350 0.002 0.000 0.199 78 E C 2.101 178.780 176.600 0.131 0.000 1.005 78 E CA 1.488 57.987 56.400 0.166 0.000 0.810 78 E CB -0.091 29.669 29.700 0.101 0.000 0.736 78 E HN 0.954 nan 8.360 nan 0.000 0.460 79 G N 0.057 108.894 108.800 0.061 0.000 2.498 79 G HA2 -0.205 3.756 3.960 0.002 0.000 0.219 79 G HA3 -0.205 3.756 3.960 0.002 0.000 0.219 79 G C 0.883 175.646 174.900 -0.228 0.000 1.119 79 G CA 0.231 45.238 45.100 -0.154 0.000 0.766 79 G HN 0.168 nan 8.290 nan 0.000 0.552 80 F N 0.606 120.650 119.950 0.156 0.000 2.660 80 F HA 0.207 4.735 4.527 0.001 0.000 0.302 80 F C 2.361 178.274 175.800 0.189 0.000 1.103 80 F CA -0.291 57.826 58.000 0.196 0.000 1.340 80 F CB 0.249 39.396 39.000 0.245 0.000 1.048 80 F HN 0.095 nan 8.300 nan 0.000 0.551 81 R N 0.028 120.685 120.500 0.261 0.000 2.249 81 R HA -0.062 4.279 4.340 0.002 0.000 0.230 81 R C 1.870 178.285 176.300 0.192 0.000 1.121 81 R CA 1.372 57.603 56.100 0.219 0.000 0.997 81 R CB -0.991 29.401 30.300 0.153 0.000 0.867 81 R HN 0.292 nan 8.270 nan 0.000 0.465 82 G N 0.334 109.235 108.800 0.169 0.000 3.042 82 G HA2 0.034 3.995 3.960 0.002 0.000 0.212 82 G HA3 0.034 3.995 3.960 0.002 0.000 0.212 82 G C -0.289 174.703 174.900 0.154 0.000 1.166 82 G CA -0.083 45.105 45.100 0.146 0.000 0.767 82 G HN 0.239 nan 8.290 nan 0.000 0.546 83 T N 0.572 115.248 114.554 0.204 0.000 2.807 83 T HA 0.548 4.899 4.350 0.002 0.000 0.279 83 T C -0.427 174.360 174.700 0.146 0.000 0.993 83 T CA -0.440 61.758 62.100 0.164 0.000 0.970 83 T CB 2.253 71.302 68.868 0.300 0.000 0.950 83 T HN 0.306 nan 8.240 nan 0.000 0.441 84 V N 0.475 120.379 119.914 -0.016 0.000 2.914 84 V HA 0.757 4.878 4.120 0.002 0.000 0.314 84 V C -0.651 175.434 176.094 -0.016 0.000 1.084 84 V CA -1.134 61.148 62.300 -0.030 0.000 0.963 84 V CB 2.113 33.750 31.823 -0.311 0.000 1.025 84 V HN 0.905 nan 8.190 nan 0.000 0.432 85 E N 1.784 122.040 120.200 0.094 0.000 2.158 85 E HA 0.535 4.885 4.350 0.002 0.000 0.271 85 E C -0.949 175.737 176.600 0.143 0.000 0.911 85 E CA -0.622 55.812 56.400 0.055 0.000 0.767 85 E CB 1.278 31.072 29.700 0.156 0.000 1.120 85 E HN 1.087 nan 8.360 nan 0.000 0.405 86 H N 0.600 119.737 119.070 0.112 0.000 2.630 86 H HA 0.722 5.279 4.556 0.002 0.000 0.343 86 H C -0.974 174.422 175.328 0.113 0.000 1.232 86 H CA -0.891 55.268 56.048 0.185 0.000 1.294 86 H CB 1.698 31.583 29.762 0.205 0.000 1.746 86 H HN 0.197 nan 8.280 nan 0.000 0.593 87 S N 0.234 116.073 115.700 0.232 0.000 2.540 87 S HA 0.537 5.008 4.470 0.002 0.000 0.275 87 S C -1.477 173.160 174.600 0.061 0.000 1.123 87 S CA -0.829 57.403 58.200 0.054 0.000 0.907 87 S CB 1.816 65.136 63.200 0.199 0.000 1.081 87 S HN 0.548 nan 8.310 nan 0.000 0.476 88 V N 3.275 123.062 119.914 -0.212 0.000 2.623 88 V HA 0.514 4.635 4.120 0.002 0.000 0.304 88 V C -1.843 173.958 176.094 -0.489 0.000 1.054 88 V CA -0.606 61.575 62.300 -0.198 0.000 0.882 88 V CB 1.358 33.137 31.823 -0.073 0.000 1.002 88 V HN 0.911 nan 8.190 nan 0.000 0.424 89 Y N 2.957 123.062 120.300 -0.324 0.000 2.338 89 Y HA 0.665 5.215 4.550 0.001 0.000 0.333 89 Y C -0.147 175.670 175.900 -0.138 0.000 0.968 89 Y CA -0.873 57.058 58.100 -0.283 0.000 1.123 89 Y CB 2.260 40.417 38.460 -0.505 0.000 1.165 89 Y HN 0.382 nan 8.280 nan 0.000 0.452 90 V N 4.307 124.264 119.914 0.072 0.000 2.435 90 V HA 0.418 4.539 4.120 0.002 0.000 0.290 90 V C 0.147 176.302 176.094 0.101 0.000 1.030 90 V CA -1.200 61.145 62.300 0.076 0.000 0.881 90 V CB 1.558 33.402 31.823 0.035 0.000 0.983 90 V HN 0.695 nan 8.190 nan 0.000 0.445 91 R N 2.139 122.704 120.500 0.108 0.000 2.585 91 R HA -0.027 4.314 4.340 0.002 0.000 0.275 91 R C 1.140 177.482 176.300 0.069 0.000 1.018 91 R CA 0.181 56.340 56.100 0.097 0.000 1.072 91 R CB 0.265 30.619 30.300 0.090 0.000 0.953 91 R HN 0.891 nan 8.270 nan 0.000 0.419 92 D N 1.890 122.327 120.400 0.062 0.000 2.157 92 D HA -0.255 4.385 4.640 0.002 0.000 0.191 92 D C 1.096 177.417 176.300 0.034 0.000 1.004 92 D CA 2.282 56.309 54.000 0.044 0.000 0.854 92 D CB 0.123 40.946 40.800 0.038 0.000 0.936 92 D HN 0.726 nan 8.370 nan 0.000 0.446 93 D N -0.847 119.573 120.400 0.034 0.000 2.350 93 D HA -0.147 4.494 4.640 0.002 0.000 0.216 93 D C 1.074 177.390 176.300 0.028 0.000 0.968 93 D CA 0.498 54.514 54.000 0.027 0.000 0.894 93 D CB -0.155 40.660 40.800 0.026 0.000 0.909 93 D HN 0.336 nan 8.370 nan 0.000 0.520 94 Q N 0.336 120.156 119.800 0.034 0.000 2.280 94 Q HA 0.171 4.512 4.340 0.002 0.000 0.201 94 Q C 0.379 176.395 176.000 0.027 0.000 0.890 94 Q CA -0.114 55.709 55.803 0.033 0.000 0.947 94 Q CB 0.604 29.368 28.738 0.043 0.000 1.081 94 Q HN 0.366 nan 8.270 nan 0.000 0.502 95 R N -0.321 120.194 120.500 0.024 0.000 2.694 95 R HA 0.251 4.592 4.340 0.002 0.000 0.268 95 R C 0.972 177.279 176.300 0.012 0.000 1.061 95 R CA 0.833 56.943 56.100 0.017 0.000 1.133 95 R CB 0.180 30.490 30.300 0.016 0.000 1.020 95 R HN 0.301 nan 8.270 nan 0.000 0.475 96 G N 1.151 109.955 108.800 0.008 0.000 2.143 96 G HA2 -0.322 3.639 3.960 0.002 0.000 0.248 96 G HA3 -0.322 3.639 3.960 0.002 0.000 0.248 96 G C 0.326 175.230 174.900 0.006 0.000 0.991 96 G CA 0.525 45.629 45.100 0.006 0.000 0.689 96 G HN 0.618 nan 8.290 nan 0.000 0.522 97 K N -0.578 119.826 120.400 0.008 0.000 2.447 97 K HA 0.460 4.781 4.320 0.002 0.000 0.205 97 K C 1.675 178.279 176.600 0.007 0.000 1.059 97 K CA 0.196 56.488 56.287 0.009 0.000 1.065 97 K CB 0.900 33.408 32.500 0.014 0.000 0.885 97 K HN 1.200 nan 8.250 nan 0.000 0.545 98 G N 1.677 110.478 108.800 0.002 0.000 2.148 98 G HA2 -0.293 3.668 3.960 0.002 0.000 0.254 98 G HA3 -0.293 3.668 3.960 0.002 0.000 0.254 98 G C 0.759 175.658 174.900 -0.002 0.000 0.981 98 G CA 0.253 45.351 45.100 -0.003 0.000 0.670 98 G HN 0.262 nan 8.290 nan 0.000 0.528 99 L N 0.093 121.319 121.223 0.005 0.000 2.141 99 L HA 0.064 4.405 4.340 0.002 0.000 0.209 99 L C 3.031 179.901 176.870 0.001 0.000 1.094 99 L CA 1.521 56.368 54.840 0.013 0.000 0.763 99 L CB -0.727 41.348 42.059 0.028 0.000 0.908 99 L HN 0.356 nan 8.230 nan 0.000 0.437 100 G N -0.112 108.678 108.800 -0.016 0.000 2.418 100 G HA2 -0.178 3.783 3.960 0.002 0.000 0.217 100 G HA3 -0.178 3.783 3.960 0.002 0.000 0.217 100 G C 1.602 176.463 174.900 -0.065 0.000 1.158 100 G CA 0.819 45.892 45.100 -0.045 0.000 0.771 100 G HN 0.177 nan 8.290 nan 0.000 0.545 101 V N 0.599 120.480 119.914 -0.054 0.000 2.295 101 V HA -0.245 3.876 4.120 0.002 0.000 0.246 101 V C 2.901 178.974 176.094 -0.036 0.000 1.049 101 V CA 2.194 64.460 62.300 -0.057 0.000 1.024 101 V CB -0.666 31.135 31.823 -0.037 0.000 0.648 101 V HN 0.428 nan 8.190 nan 0.000 0.447 102 Q N -0.445 119.345 119.800 -0.016 0.000 2.084 102 Q HA -0.176 4.165 4.340 0.002 0.000 0.202 102 Q C 2.329 178.332 176.000 0.005 0.000 0.978 102 Q CA 1.596 57.399 55.803 -0.000 0.000 0.844 102 Q CB -0.261 28.484 28.738 0.012 0.000 0.898 102 Q HN 0.537 nan 8.270 nan 0.000 0.426 103 L N -0.025 121.201 121.223 0.005 0.000 2.027 103 L HA -0.193 4.147 4.340 0.002 0.000 0.206 103 L C 2.325 179.196 176.870 0.002 0.000 1.074 103 L CA 0.527 55.379 54.840 0.021 0.000 0.745 103 L CB -0.349 41.729 42.059 0.031 0.000 0.898 103 L HN 0.245 nan 8.230 nan 0.000 0.433 104 L N -0.448 120.746 121.223 -0.048 0.000 2.093 104 L HA -0.209 4.132 4.340 0.002 0.000 0.208 104 L C 2.528 179.369 176.870 -0.047 0.000 1.085 104 L CA 1.708 56.492 54.840 -0.093 0.000 0.755 104 L CB -0.605 41.329 42.059 -0.209 0.000 0.904 104 L HN 0.256 nan 8.230 nan 0.000 0.435 105 Q N -0.851 118.931 119.800 -0.030 0.000 2.084 105 Q HA -0.185 4.156 4.340 0.002 0.000 0.202 105 Q C 2.223 178.226 176.000 0.005 0.000 0.978 105 Q CA 1.688 57.484 55.803 -0.011 0.000 0.844 105 Q CB -0.331 28.402 28.738 -0.009 0.000 0.898 105 Q HN 0.675 nan 8.270 nan 0.000 0.426 106 A N 0.635 123.464 122.820 0.016 0.000 1.930 106 A HA -0.161 4.160 4.320 0.002 0.000 0.217 106 A C 2.014 179.631 177.584 0.054 0.000 1.175 106 A CA 0.974 53.031 52.037 0.033 0.000 0.627 106 A CB -0.498 18.525 19.000 0.039 0.000 0.815 106 A HN 0.301 nan 8.150 nan 0.000 0.443 107 L N -0.084 121.176 121.223 0.062 0.000 2.056 107 L HA -0.070 4.271 4.340 0.002 0.000 0.207 107 L C 2.256 179.199 176.870 0.122 0.000 1.078 107 L CA 1.518 56.434 54.840 0.126 0.000 0.749 107 L CB -0.359 41.774 42.059 0.124 0.000 0.901 107 L HN 0.437 nan 8.230 nan 0.000 0.433 108 I N -0.759 119.831 120.570 0.033 0.000 2.226 108 I HA -0.306 3.865 4.170 0.002 0.000 0.245 108 I C 2.281 178.399 176.117 0.001 0.000 1.100 108 I CA 1.397 62.689 61.300 -0.013 0.000 1.374 108 I CB -0.319 37.661 38.000 -0.034 0.000 1.057 108 I HN 0.338 nan 8.210 nan 0.000 0.413 109 E N 0.287 120.499 120.200 0.020 0.000 2.106 109 E HA -0.176 4.175 4.350 0.002 0.000 0.192 109 E C 2.320 178.950 176.600 0.050 0.000 0.984 109 E CA 0.705 57.118 56.400 0.023 0.000 0.806 109 E CB 0.024 29.737 29.700 0.021 0.000 0.750 109 E HN 0.330 nan 8.360 nan 0.000 0.458 110 R N 0.407 120.962 120.500 0.092 0.000 2.090 110 R HA 0.006 4.347 4.340 0.002 0.000 0.228 110 R C 2.217 178.623 176.300 0.177 0.000 1.110 110 R CA 1.116 57.295 56.100 0.133 0.000 0.973 110 R CB -0.725 29.670 30.300 0.158 0.000 0.869 110 R HN 0.149 nan 8.270 nan 0.000 0.440 111 A N 1.237 124.159 122.820 0.171 0.000 1.902 111 A HA -0.173 4.148 4.320 0.002 0.000 0.217 111 A C 2.305 179.883 177.584 -0.010 0.000 1.181 111 A CA 1.507 53.551 52.037 0.011 0.000 0.623 111 A CB -0.447 18.388 19.000 -0.274 0.000 0.818 111 A HN 0.236 nan 8.150 nan 0.000 0.443 112 R N -0.464 120.029 120.500 -0.012 0.000 2.075 112 R HA -0.064 4.277 4.340 0.002 0.000 0.232 112 R C 2.255 178.567 176.300 0.019 0.000 1.126 112 R CA 1.340 57.432 56.100 -0.013 0.000 0.963 112 R CB -0.381 29.904 30.300 -0.025 0.000 0.858 112 R HN 0.432 nan 8.270 nan 0.000 0.435 113 A N 0.391 123.233 122.820 0.037 0.000 2.019 113 A HA -0.203 4.118 4.320 0.002 0.000 0.219 113 A C 1.936 179.556 177.584 0.059 0.000 1.164 113 A CA 1.342 53.405 52.037 0.044 0.000 0.644 113 A CB -0.399 18.629 19.000 0.048 0.000 0.805 113 A HN 0.527 nan 8.150 nan 0.000 0.449 114 Q N -1.158 118.693 119.800 0.085 0.000 2.444 114 Q HA 0.233 4.574 4.340 0.002 0.000 0.206 114 Q C 0.998 177.050 176.000 0.085 0.000 0.948 114 Q CA 0.655 56.523 55.803 0.108 0.000 0.946 114 Q CB -0.246 28.605 28.738 0.188 0.000 1.027 114 Q HN 0.847 nan 8.270 nan 0.000 0.513 115 G N 0.612 109.447 108.800 0.058 0.000 2.143 115 G HA2 -0.269 3.692 3.960 0.002 0.000 0.248 115 G HA3 -0.269 3.692 3.960 0.002 0.000 0.248 115 G C -0.079 174.855 174.900 0.057 0.000 0.991 115 G CA 0.283 45.413 45.100 0.050 0.000 0.689 115 G HN 0.314 nan 8.290 nan 0.000 0.522 116 L N -1.329 119.918 121.223 0.041 0.000 2.472 116 L HA 0.498 4.839 4.340 0.002 0.000 0.260 116 L C 1.668 178.574 176.870 0.060 0.000 1.209 116 L CA -0.266 54.592 54.840 0.030 0.000 0.817 116 L CB 0.613 42.628 42.059 -0.072 0.000 1.106 116 L HN 0.245 nan 8.230 nan 0.000 0.479 117 H N -0.313 118.725 119.070 -0.053 0.000 2.481 117 H HA 0.349 4.905 4.556 0.001 0.000 0.291 117 H C -0.614 174.658 175.328 -0.093 0.000 1.009 117 H CA 0.282 56.294 56.048 -0.059 0.000 1.282 117 H CB 0.769 30.512 29.762 -0.031 0.000 1.457 117 H HN 0.183 nan 8.280 nan 0.000 0.525 118 V N 1.635 121.477 119.914 -0.119 0.000 2.760 118 V HA 0.269 4.390 4.120 0.002 0.000 0.309 118 V C -0.768 175.214 176.094 -0.186 0.000 1.077 118 V CA -0.778 61.392 62.300 -0.217 0.000 0.910 118 V CB 2.179 33.896 31.823 -0.177 0.000 1.008 118 V HN 0.258 nan 8.190 nan 0.000 0.424 119 M N 4.233 123.715 119.600 -0.196 0.000 2.227 119 M HA 0.704 5.184 4.480 0.002 0.000 0.335 119 M C -1.595 174.748 176.300 0.071 0.000 1.053 119 M CA -0.518 54.751 55.300 -0.051 0.000 0.973 119 M CB 1.686 34.308 32.600 0.037 0.000 1.623 119 M HN 0.499 nan 8.290 nan 0.000 0.434 120 V N 3.954 123.854 119.914 -0.023 0.000 2.513 120 V HA 0.792 4.913 4.120 0.002 0.000 0.299 120 V C -0.254 175.786 176.094 -0.091 0.000 1.035 120 V CA -0.724 61.474 62.300 -0.170 0.000 0.889 120 V CB 1.558 32.888 31.823 -0.822 0.000 0.988 120 V HN 0.925 nan 8.190 nan 0.000 0.440 121 A N 3.719 126.493 122.820 -0.076 0.000 2.318 121 A HA 0.896 5.217 4.320 0.002 0.000 0.324 121 A C -0.087 177.348 177.584 -0.248 0.000 1.170 121 A CA -0.423 51.387 52.037 -0.379 0.000 0.810 121 A CB 1.396 20.004 19.000 -0.652 0.000 1.198 121 A HN 1.298 nan 8.150 nan 0.000 0.484 122 A N 3.295 125.899 122.820 -0.359 0.000 2.328 122 A HA 0.675 4.996 4.320 0.002 0.000 0.318 122 A C -0.575 176.682 177.584 -0.544 0.000 1.347 122 A CA -0.239 51.503 52.037 -0.493 0.000 0.842 122 A CB -0.220 18.529 19.000 -0.418 0.000 1.148 122 A HN 0.710 nan 8.150 nan 0.000 0.499 123 I N 1.448 121.720 120.570 -0.498 0.000 2.474 123 I HA 0.288 4.459 4.170 0.002 0.000 0.294 123 I C 0.447 176.406 176.117 -0.263 0.000 1.005 123 I CA -0.720 60.351 61.300 -0.382 0.000 1.113 123 I CB 1.895 39.695 38.000 -0.334 0.000 1.289 123 I HN 0.626 nan 8.210 nan 0.000 0.436 124 E N 3.893 124.017 120.200 -0.126 0.000 2.417 124 E HA 0.023 4.374 4.350 0.002 0.000 0.261 124 E C 0.594 177.233 176.600 0.066 0.000 1.000 124 E CA 0.200 56.691 56.400 0.153 0.000 0.919 124 E CB 0.984 30.894 29.700 0.351 0.000 0.955 124 E HN 0.688 nan 8.360 nan 0.000 0.455 125 S N 3.172 118.923 115.700 0.084 0.000 2.420 125 S HA -0.169 4.302 4.470 0.002 0.000 0.237 125 S C 1.487 176.108 174.600 0.035 0.000 1.023 125 S CA 1.266 59.488 58.200 0.038 0.000 0.991 125 S CB -0.013 63.216 63.200 0.049 0.000 0.792 125 S HN 0.723 nan 8.310 nan 0.000 0.488 126 G N 1.045 109.877 108.800 0.054 0.000 2.920 126 G HA2 -0.047 3.914 3.960 0.002 0.000 0.208 126 G HA3 -0.047 3.914 3.960 0.002 0.000 0.208 126 G C 0.558 175.476 174.900 0.030 0.000 1.159 126 G CA -0.271 44.853 45.100 0.040 0.000 0.784 126 G HN 0.357 nan 8.290 nan 0.000 0.535 127 N N 1.571 120.286 118.700 0.025 0.000 2.971 127 N HA 0.294 5.035 4.740 0.002 0.000 0.294 127 N C 1.623 177.133 175.510 -0.001 0.000 1.210 127 N CA 0.259 53.316 53.050 0.011 0.000 1.157 127 N CB 0.565 39.050 38.487 -0.004 0.000 1.450 127 N HN 0.110 nan 8.380 nan 0.000 0.527 128 A N 2.240 125.064 122.820 0.007 0.000 1.972 128 A HA -0.111 4.210 4.320 0.002 0.000 0.219 128 A C 2.190 179.779 177.584 0.008 0.000 1.169 128 A CA 1.691 53.732 52.037 0.007 0.000 0.635 128 A CB -0.518 18.488 19.000 0.010 0.000 0.810 128 A HN 0.579 nan 8.150 nan 0.000 0.446 129 A N -0.798 122.026 122.820 0.007 0.000 1.877 129 A HA -0.130 4.191 4.320 0.002 0.000 0.216 129 A C 2.507 180.099 177.584 0.013 0.000 1.186 129 A CA 2.241 54.282 52.037 0.006 0.000 0.620 129 A CB -0.977 18.025 19.000 0.003 0.000 0.822 129 A HN 0.566 nan 8.150 nan 0.000 0.443 130 S N -0.611 115.098 115.700 0.014 0.000 2.368 130 S HA -0.073 4.398 4.470 0.002 0.000 0.224 130 S C 1.911 176.582 174.600 0.119 0.000 1.029 130 S CA 1.221 59.455 58.200 0.057 0.000 0.988 130 S CB -0.527 62.672 63.200 -0.002 0.000 0.838 130 S HN 0.469 nan 8.310 nan 0.000 0.462 131 I N 1.303 121.886 120.570 0.022 0.000 2.226 131 I HA -0.109 4.062 4.170 0.002 0.000 0.245 131 I C 2.664 178.817 176.117 0.060 0.000 1.100 131 I CA 1.195 62.501 61.300 0.010 0.000 1.374 131 I CB -0.826 37.166 38.000 -0.014 0.000 1.057 131 I HN 0.442 nan 8.210 nan 0.000 0.413 132 G N 1.220 110.046 108.800 0.043 0.000 2.421 132 G HA2 -0.265 3.696 3.960 0.002 0.000 0.216 132 G HA3 -0.265 3.696 3.960 0.002 0.000 0.216 132 G C 1.670 176.590 174.900 0.034 0.000 1.171 132 G CA 0.823 45.945 45.100 0.037 0.000 0.775 132 G HN 0.325 nan 8.290 nan 0.000 0.543 133 L N -0.095 121.136 121.223 0.014 0.000 2.013 133 L HA -0.153 4.188 4.340 0.002 0.000 0.212 133 L C 2.567 179.375 176.870 -0.103 0.000 1.073 133 L CA 2.309 57.114 54.840 -0.059 0.000 0.753 133 L CB -0.903 41.085 42.059 -0.118 0.000 0.890 133 L HN 0.317 nan 8.230 nan 0.000 0.432 134 H N -0.337 118.673 119.070 -0.101 0.000 2.353 134 H HA -0.154 4.403 4.556 0.002 0.000 0.300 134 H C 2.379 177.776 175.328 0.116 0.000 1.090 134 H CA 1.784 57.747 56.048 -0.142 0.000 1.327 134 H CB -0.065 29.451 29.762 -0.410 0.000 1.383 134 H HN 0.422 nan 8.280 nan 0.000 0.508 135 R N 1.487 122.100 120.500 0.188 0.000 2.091 135 R HA -0.107 4.234 4.340 0.002 0.000 0.238 135 R C 2.077 178.447 176.300 0.117 0.000 1.136 135 R CA 1.271 57.465 56.100 0.156 0.000 0.959 135 R CB -0.014 30.343 30.300 0.094 0.000 0.856 135 R HN 0.213 nan 8.270 nan 0.000 0.437 136 R N 0.021 120.567 120.500 0.077 0.000 2.316 136 R HA 0.029 4.370 4.340 0.002 0.000 0.202 136 R C 1.166 177.497 176.300 0.051 0.000 1.029 136 R CA 0.468 56.596 56.100 0.048 0.000 1.018 136 R CB 0.117 30.430 30.300 0.022 0.000 0.888 136 R HN 0.304 nan 8.270 nan 0.000 0.471 137 L N -0.534 120.750 121.223 0.101 0.000 2.818 137 L HA 0.264 4.605 4.340 0.002 0.000 0.243 137 L C 0.816 177.751 176.870 0.108 0.000 1.185 137 L CA 0.023 54.926 54.840 0.105 0.000 0.988 137 L CB 0.878 43.009 42.059 0.119 0.000 1.292 137 L HN 0.394 nan 8.230 nan 0.000 0.519 138 G N -0.464 108.391 108.800 0.091 0.000 2.176 138 G HA2 -0.286 3.675 3.960 0.002 0.000 0.232 138 G HA3 -0.286 3.675 3.960 0.002 0.000 0.232 138 G C 0.172 175.050 174.900 -0.037 0.000 0.986 138 G CA -0.510 44.583 45.100 -0.012 0.000 0.643 138 G HN 0.170 nan 8.290 nan 0.000 0.522 139 F N 1.720 121.677 119.950 0.011 0.000 2.459 139 F HA 0.542 5.070 4.527 0.001 0.000 0.346 139 F C 1.048 176.858 175.800 0.017 0.000 1.128 139 F CA 0.182 58.200 58.000 0.029 0.000 1.268 139 F CB 0.694 39.762 39.000 0.112 0.000 1.161 139 F HN 0.077 nan 8.300 nan 0.000 0.583 140 E N 2.629 122.927 120.200 0.164 0.000 2.238 140 E HA 0.402 4.753 4.350 0.002 0.000 0.267 140 E C -0.798 175.862 176.600 0.099 0.000 0.887 140 E CA -0.918 55.540 56.400 0.096 0.000 0.769 140 E CB 2.423 32.142 29.700 0.031 0.000 1.187 140 E HN 0.411 nan 8.360 nan 0.000 0.416 141 I N 1.799 122.415 120.570 0.076 0.000 2.618 141 I HA -0.064 4.107 4.170 0.002 0.000 0.284 141 I C 0.715 176.871 176.117 0.065 0.000 1.146 141 I CA 0.735 62.076 61.300 0.069 0.000 1.425 141 I CB 0.598 38.629 38.000 0.051 0.000 1.383 141 I HN 0.528 nan 8.210 nan 0.000 0.562 142 S N 3.416 119.167 115.700 0.085 0.000 2.666 142 S HA 0.341 4.812 4.470 0.002 0.000 0.239 142 S C 0.269 174.934 174.600 0.109 0.000 1.031 142 S CA -0.165 58.077 58.200 0.069 0.000 1.015 142 S CB 1.107 64.322 63.200 0.025 0.000 0.981 142 S HN 0.902 nan 8.310 nan 0.000 0.547 143 G N 1.008 109.906 108.800 0.164 0.000 2.702 143 G HA2 0.549 4.510 3.960 0.002 0.000 0.296 143 G HA3 0.549 4.510 3.960 0.002 0.000 0.296 143 G C -2.148 172.847 174.900 0.157 0.000 1.463 143 G CA -0.497 44.725 45.100 0.205 0.000 0.890 143 G HN -0.061 nan 8.290 nan 0.000 0.534 144 Q N 1.522 121.393 119.800 0.118 0.000 2.337 144 Q HA 0.363 4.704 4.340 0.002 0.000 0.260 144 Q C -0.736 175.308 176.000 0.074 0.000 0.982 144 Q CA -0.247 55.597 55.803 0.070 0.000 0.734 144 Q CB 2.004 30.772 28.738 0.050 0.000 1.272 144 Q HN 0.659 nan 8.270 nan 0.000 0.461 145 M N 4.463 124.103 119.600 0.066 0.000 2.023 145 M HA 0.336 4.816 4.480 0.002 0.000 0.325 145 M C -2.383 173.949 176.300 0.053 0.000 0.963 145 M CA -1.680 53.662 55.300 0.070 0.000 0.928 145 M CB 1.852 34.515 32.600 0.105 0.000 1.429 145 M HN 0.036 nan 8.290 nan 0.000 0.404 146 P HA 0.077 nan 4.420 nan 0.000 0.276 146 P C -0.665 176.608 177.300 -0.044 0.000 1.230 146 P CA 0.387 63.489 63.100 0.003 0.000 0.776 146 P CB 0.816 32.508 31.700 -0.013 0.000 0.888 147 Q N -0.022 119.753 119.800 -0.042 0.000 2.480 147 Q HA -0.175 4.165 4.340 0.002 0.000 0.265 147 Q C 0.908 176.830 176.000 -0.130 0.000 1.072 147 Q CA 0.734 56.454 55.803 -0.139 0.000 1.018 147 Q CB -2.278 26.195 28.738 -0.442 0.000 1.433 147 Q HN 0.526 nan 8.270 nan 0.000 0.513 148 V N -4.375 115.555 119.914 0.026 0.000 3.541 148 V HA 0.331 4.452 4.120 0.002 0.000 0.267 148 V C 0.931 177.142 176.094 0.194 0.000 1.213 148 V CA 1.121 63.475 62.300 0.090 0.000 1.149 148 V CB 0.622 32.530 31.823 0.142 0.000 0.822 148 V HN 0.337 nan 8.190 nan 0.000 0.462 149 G N 0.379 109.262 108.800 0.139 0.000 2.730 149 G HA2 0.726 4.687 3.960 0.002 0.000 0.289 149 G HA3 0.726 4.687 3.960 0.002 0.000 0.289 149 G C -1.393 173.407 174.900 -0.167 0.000 1.341 149 G CA -0.618 44.444 45.100 -0.063 0.000 0.932 149 G HN 0.615 nan 8.290 nan 0.000 0.481 150 Q N -0.903 118.697 119.800 -0.332 0.000 2.353 150 Q HA 0.727 5.068 4.340 0.002 0.000 0.275 150 Q C -1.551 174.170 176.000 -0.466 0.000 1.029 150 Q CA -1.114 54.493 55.803 -0.327 0.000 0.848 150 Q CB 2.723 31.331 28.738 -0.217 0.000 1.390 150 Q HN 0.522 nan 8.270 nan 0.000 0.401 151 K N 1.524 121.639 120.400 -0.476 0.000 2.598 151 K HA 0.401 4.722 4.320 0.002 0.000 0.271 151 K C -1.341 175.033 176.600 -0.377 0.000 0.947 151 K CA -0.644 55.303 56.287 -0.566 0.000 0.854 151 K CB 1.147 33.161 32.500 -0.810 0.000 1.401 151 K HN 0.592 nan 8.250 nan 0.000 0.415 152 F N 1.331 121.182 119.950 -0.165 0.000 3.084 152 F HA -0.210 4.318 4.527 0.001 0.000 0.286 152 F C 0.995 176.696 175.800 -0.165 0.000 0.855 152 F CA 1.678 59.595 58.000 -0.139 0.000 1.091 152 F CB -2.035 36.894 39.000 -0.118 0.000 1.177 152 F HN 0.970 nan 8.300 nan 0.000 0.542 153 G N -0.045 108.699 108.800 -0.093 0.000 2.148 153 G HA2 -0.324 3.637 3.960 0.002 0.000 0.254 153 G HA3 -0.324 3.637 3.960 0.002 0.000 0.254 153 G C 0.302 175.041 174.900 -0.269 0.000 0.981 153 G CA 0.390 45.384 45.100 -0.177 0.000 0.670 153 G HN 0.961 nan 8.290 nan 0.000 0.528 154 R N -1.599 118.739 120.500 -0.270 0.000 2.837 154 R HA 0.656 4.997 4.340 0.002 0.000 0.271 154 R C -0.332 175.774 176.300 -0.324 0.000 0.993 154 R CA -1.459 54.459 56.100 -0.303 0.000 0.931 154 R CB 1.104 31.330 30.300 -0.124 0.000 1.206 154 R HN 0.138 nan 8.270 nan 0.000 0.474 155 W N 1.780 123.008 121.300 -0.119 0.000 2.170 155 W HA 0.397 5.057 4.660 0.001 0.000 0.336 155 W C -0.169 176.230 176.519 -0.201 0.000 1.283 155 W CA -0.640 56.612 57.345 -0.155 0.000 1.224 155 W CB 0.711 30.115 29.460 -0.093 0.000 1.132 155 W HN 0.181 nan 8.180 nan 0.000 0.571 156 L N 2.491 123.701 121.223 -0.022 0.000 2.370 156 L HA 0.407 4.748 4.340 0.002 0.000 0.266 156 L C -0.703 176.157 176.870 -0.016 0.000 1.002 156 L CA -1.189 53.542 54.840 -0.183 0.000 0.818 156 L CB 1.727 43.341 42.059 -0.741 0.000 1.325 156 L HN 0.246 nan 8.230 nan 0.000 0.418 157 D N 1.882 122.349 120.400 0.111 0.000 2.181 157 D HA 0.566 5.207 4.640 0.002 0.000 0.248 157 D C -0.919 175.556 176.300 0.291 0.000 1.020 157 D CA -0.268 53.831 54.000 0.165 0.000 0.891 157 D CB 2.600 43.454 40.800 0.091 0.000 1.187 157 D HN 0.054 nan 8.370 nan 0.000 0.443 158 L N 1.095 122.430 121.223 0.187 0.000 2.322 158 L HA 0.438 4.779 4.340 0.002 0.000 0.281 158 L C -0.528 176.249 176.870 -0.154 0.000 1.014 158 L CA -0.123 54.701 54.840 -0.026 0.000 0.815 158 L CB 1.913 43.846 42.059 -0.210 0.000 1.247 158 L HN 0.223 nan 8.230 nan 0.000 0.421 159 T N 5.162 119.585 114.554 -0.217 0.000 2.779 159 T HA 0.494 4.845 4.350 0.002 0.000 0.280 159 T C -0.590 173.959 174.700 -0.252 0.000 0.987 159 T CA 0.021 62.029 62.100 -0.153 0.000 0.966 159 T CB 0.338 69.152 68.868 -0.089 0.000 0.933 159 T HN 0.253 nan 8.240 nan 0.000 0.442 160 F N 3.039 122.952 119.950 -0.061 0.000 2.421 160 F HA 0.636 5.164 4.527 0.001 0.000 0.337 160 F C 0.502 176.253 175.800 -0.081 0.000 1.105 160 F CA -0.899 57.048 58.000 -0.088 0.000 1.049 160 F CB 1.288 40.266 39.000 -0.036 0.000 1.139 160 F HN 0.210 nan 8.300 nan 0.000 0.479 161 M N 3.274 122.959 119.600 0.142 0.000 2.593 161 M HA 0.438 4.919 4.480 0.002 0.000 0.290 161 M C -1.304 175.133 176.300 0.227 0.000 1.244 161 M CA -0.758 54.623 55.300 0.136 0.000 0.857 161 M CB 2.983 35.616 32.600 0.056 0.000 1.738 161 M HN 0.610 nan 8.290 nan 0.000 0.461 162 Q N 1.521 121.477 119.800 0.259 0.000 2.435 162 Q HA 0.813 5.154 4.340 0.002 0.000 0.282 162 Q C -2.124 173.770 176.000 -0.177 0.000 1.020 162 Q CA -1.153 54.721 55.803 0.119 0.000 0.820 162 Q CB 2.820 31.500 28.738 -0.097 0.000 1.436 162 Q HN 0.633 nan 8.270 nan 0.000 0.395 163 L N 2.052 122.946 121.223 -0.548 0.000 2.376 163 L HA 0.520 4.861 4.340 0.002 0.000 0.275 163 L C -1.536 175.043 176.870 -0.485 0.000 0.987 163 L CA -0.360 54.022 54.840 -0.765 0.000 0.828 163 L CB 2.010 43.164 42.059 -1.508 0.000 1.249 163 L HN 0.827 nan 8.230 nan 0.000 0.409 164 N N 5.037 123.506 118.700 -0.385 0.000 2.408 164 N HA 0.188 4.928 4.740 0.002 0.000 0.257 164 N C 0.614 175.918 175.510 -0.343 0.000 1.064 164 N CA -0.050 52.761 53.050 -0.398 0.000 0.952 164 N CB 1.006 39.288 38.487 -0.342 0.000 1.093 164 N HN 0.856 nan 8.380 nan 0.000 0.490 165 L N 1.533 122.556 121.223 -0.335 0.000 2.395 165 L HA 0.092 4.433 4.340 0.002 0.000 0.218 165 L C 0.409 177.201 176.870 -0.131 0.000 1.130 165 L CA 0.700 55.412 54.840 -0.214 0.000 0.826 165 L CB -0.007 41.949 42.059 -0.171 0.000 0.941 165 L HN 0.435 nan 8.230 nan 0.000 0.451 166 D N -1.416 118.909 120.400 -0.126 0.000 2.714 166 D HA 0.175 4.816 4.640 0.002 0.000 0.264 166 D C -1.966 174.346 176.300 0.020 0.000 1.231 166 D CA -1.462 52.533 54.000 -0.008 0.000 0.802 166 D CB 0.992 41.850 40.800 0.097 0.000 1.319 166 D HN -0.187 nan 8.370 nan 0.000 0.528 167 P HA -0.121 nan 4.420 nan 0.000 0.218 167 P C 1.355 178.669 177.300 0.023 0.000 1.146 167 P CA 1.389 64.477 63.100 -0.021 0.000 0.813 167 P CB 0.188 31.858 31.700 -0.051 0.000 0.778 168 T N -4.164 110.401 114.554 0.020 0.000 3.113 168 T HA -0.022 4.329 4.350 0.002 0.000 0.256 168 T C 1.044 175.760 174.700 0.027 0.000 1.131 168 T CA -0.077 62.033 62.100 0.017 0.000 1.074 168 T CB -0.556 68.315 68.868 0.005 0.000 0.944 168 T HN -0.026 nan 8.240 nan 0.000 0.516 169 R N 1.685 122.219 120.500 0.057 0.000 2.429 169 R HA 0.300 4.641 4.340 0.002 0.000 0.302 169 R C 0.541 176.847 176.300 0.011 0.000 1.268 169 R CA -0.124 55.994 56.100 0.031 0.000 1.090 169 R CB -0.167 30.156 30.300 0.039 0.000 1.102 169 R HN 0.195 nan 8.270 nan 0.000 0.522 170 S N 1.864 117.561 115.700 -0.005 0.000 2.474 170 S HA 0.012 4.483 4.470 0.002 0.000 0.235 170 S C 0.348 174.921 174.600 -0.045 0.000 0.997 170 S CA 0.897 59.090 58.200 -0.013 0.000 0.949 170 S CB 0.282 63.476 63.200 -0.010 0.000 0.766 170 S HN 0.710 nan 8.310 nan 0.000 0.517 171 A N 1.527 124.304 122.820 -0.072 0.000 2.549 171 A HA 0.679 5.000 4.320 0.002 0.000 0.297 171 A C -2.680 174.830 177.584 -0.124 0.000 1.061 171 A CA -1.512 50.471 52.037 -0.090 0.000 0.690 171 A CB 0.633 19.598 19.000 -0.058 0.000 1.287 171 A HN 0.106 nan 8.150 nan 0.000 0.402 172 P HA 0.000 nan 4.420 nan 0.000 0.216 172 P CA 0.000 63.018 63.100 -0.136 0.000 0.800 172 P CB 0.000 31.627 31.700 -0.123 0.000 0.726