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 1a4j_1_A DATA FIRST_RESID 1 DATA SEQUENCE ELVMTQTPLS LPVSLGDQAS IScRSSQSLV HSNGNTYLHW YLQKPGQSPK DATA SEQUENCE LLIYKVSNRF SGVPDRFSGS GSGTDFTLKI SRVEAEDLGV YFcSQSTHVP DATA SEQUENCE PTFGGGTKLE IKRTVAAPSV FIFPPSDEQL KSGTASVVcL LNNFYPREAK DATA SEQUENCE VQWKVDNALQ SGNSQESVTE QDSKDSTYSL SSTLTLSKAD YEKHKVYAcE DATA SEQUENCE VTHQGLSSPV TKSFNRG 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.566 176.600 -0.057 0.000 1.382 1 E CA 0.000 56.379 56.400 -0.035 0.000 0.976 1 E CB 0.000 29.691 29.700 -0.015 0.000 0.812 2 L N 2.069 123.251 121.223 -0.068 0.000 2.313 2 L HA 0.500 4.840 4.340 0.001 0.000 0.282 2 L C -0.874 175.977 176.870 -0.032 0.000 1.092 2 L CA -0.604 54.185 54.840 -0.084 0.000 0.831 2 L CB 0.669 42.675 42.059 -0.088 0.000 1.159 2 L HN 0.556 nan 8.230 nan 0.000 0.442 3 V N 5.513 125.414 119.914 -0.021 0.000 2.432 3 V HA 0.392 4.512 4.120 0.001 0.000 0.275 3 V C 0.298 176.405 176.094 0.022 0.000 1.043 3 V CA -0.637 61.667 62.300 0.007 0.000 0.925 3 V CB 1.162 32.992 31.823 0.011 0.000 0.985 3 V HN 0.674 nan 8.190 nan 0.000 0.466 4 M N 3.733 123.354 119.600 0.036 0.000 2.072 4 M HA 0.370 4.851 4.480 0.001 0.000 0.331 4 M C -0.374 175.967 176.300 0.069 0.000 1.004 4 M CA -0.066 55.261 55.300 0.045 0.000 0.952 4 M CB 1.331 33.945 32.600 0.024 0.000 1.511 4 M HN 0.587 nan 8.290 nan 0.000 0.422 5 T N 3.461 118.059 114.554 0.073 0.000 2.753 5 T HA 0.313 4.664 4.350 0.001 0.000 0.297 5 T C 0.123 174.884 174.700 0.101 0.000 0.981 5 T CA -0.423 61.725 62.100 0.081 0.000 0.956 5 T CB 0.713 69.621 68.868 0.066 0.000 0.936 5 T HN 0.510 nan 8.240 nan 0.000 0.463 6 Q N 2.424 122.292 119.800 0.114 0.000 2.349 6 Q HA 0.204 4.545 4.340 0.001 0.000 0.254 6 Q C 1.089 177.160 176.000 0.119 0.000 0.980 6 Q CA -0.365 55.524 55.803 0.144 0.000 0.924 6 Q CB 0.949 29.785 28.738 0.164 0.000 1.209 6 Q HN 0.648 nan 8.270 nan 0.000 0.445 7 T N 2.725 117.351 114.554 0.119 0.000 2.555 7 T HA -0.095 4.256 4.350 0.001 0.000 0.264 7 T C -1.498 173.246 174.700 0.074 0.000 1.083 7 T CA 0.918 63.070 62.100 0.088 0.000 1.179 7 T CB -1.033 67.885 68.868 0.083 0.000 0.863 7 T HN 0.496 nan 8.240 nan 0.000 0.412 8 P HA 0.206 nan 4.420 nan 0.000 0.274 8 P C 0.731 178.066 177.300 0.060 0.000 1.291 8 P CA -0.074 63.061 63.100 0.058 0.000 0.815 8 P CB 0.172 31.901 31.700 0.049 0.000 0.897 9 L N 1.605 122.858 121.223 0.049 0.000 2.083 9 L HA -0.044 4.297 4.340 0.001 0.000 0.209 9 L C 0.593 177.488 176.870 0.040 0.000 1.083 9 L CA 1.844 56.709 54.840 0.043 0.000 0.752 9 L CB -0.025 42.055 42.059 0.034 0.000 0.899 9 L HN 0.325 nan 8.230 nan 0.000 0.433 10 S N -0.945 114.780 115.700 0.042 0.000 2.547 10 S HA 0.470 4.941 4.470 0.001 0.000 0.281 10 S C -0.959 173.676 174.600 0.058 0.000 1.118 10 S CA -0.600 57.631 58.200 0.053 0.000 0.947 10 S CB 1.686 64.911 63.200 0.042 0.000 1.053 10 S HN 0.160 nan 8.310 nan 0.000 0.482 11 L N 5.784 127.050 121.223 0.072 0.000 2.388 11 L HA 0.521 4.861 4.340 0.001 0.000 0.267 11 L C -2.589 174.334 176.870 0.088 0.000 0.995 11 L CA -2.221 52.657 54.840 0.063 0.000 0.864 11 L CB 2.101 44.180 42.059 0.033 0.000 1.216 11 L HN 0.451 nan 8.230 nan 0.000 0.430 12 P HA 0.246 nan 4.420 nan 0.000 0.281 12 P C -1.010 176.346 177.300 0.094 0.000 1.252 12 P CA -0.074 63.117 63.100 0.151 0.000 0.778 12 P CB 1.967 33.802 31.700 0.225 0.000 0.895 13 V N 2.591 122.549 119.914 0.075 0.000 3.147 13 V HA 0.493 4.613 4.120 0.001 0.000 0.306 13 V C -0.840 175.264 176.094 0.016 0.000 1.209 13 V CA -0.561 61.760 62.300 0.034 0.000 1.023 13 V CB 2.640 34.474 31.823 0.017 0.000 1.059 13 V HN 0.443 nan 8.190 nan 0.000 0.435 14 S N 4.255 119.954 115.700 -0.002 0.000 2.525 14 S HA 0.637 5.107 4.470 0.001 0.000 0.290 14 S C -0.447 174.142 174.600 -0.020 0.000 1.152 14 S CA -0.512 57.678 58.200 -0.016 0.000 1.072 14 S CB 1.313 64.501 63.200 -0.020 0.000 1.027 14 S HN 0.636 nan 8.310 nan 0.000 0.500 15 L N 2.388 123.597 121.223 -0.022 0.000 2.525 15 L HA 0.257 4.597 4.340 0.001 0.000 0.278 15 L C 1.567 178.419 176.870 -0.030 0.000 1.218 15 L CA 0.678 55.504 54.840 -0.024 0.000 0.878 15 L CB -0.214 41.832 42.059 -0.022 0.000 1.127 15 L HN 1.100 nan 8.230 nan 0.000 0.492 16 G N 1.893 110.670 108.800 -0.038 0.000 2.241 16 G HA2 -0.232 3.728 3.960 0.001 0.000 0.244 16 G HA3 -0.232 3.728 3.960 0.001 0.000 0.244 16 G C 0.095 174.967 174.900 -0.047 0.000 0.998 16 G CA -0.022 45.052 45.100 -0.043 0.000 0.621 16 G HN 0.618 nan 8.290 nan 0.000 0.519 17 D N 0.267 120.641 120.400 -0.043 0.000 2.411 17 D HA 0.554 5.194 4.640 0.001 0.000 0.251 17 D C 0.699 176.963 176.300 -0.060 0.000 1.201 17 D CA 0.151 54.125 54.000 -0.044 0.000 0.996 17 D CB 0.584 41.365 40.800 -0.031 0.000 1.101 17 D HN 0.601 nan 8.370 nan 0.000 0.504 18 Q N -0.163 119.601 119.800 -0.059 0.000 2.230 18 Q HA 0.628 4.969 4.340 0.001 0.000 0.253 18 Q C -1.637 174.318 176.000 -0.076 0.000 0.919 18 Q CA -0.793 54.964 55.803 -0.077 0.000 0.908 18 Q CB 1.524 30.221 28.738 -0.069 0.000 1.245 18 Q HN 0.382 nan 8.270 nan 0.000 0.437 19 A N 2.760 125.518 122.820 -0.103 0.000 2.350 19 A HA 0.752 5.072 4.320 0.001 0.000 0.324 19 A C -0.917 176.585 177.584 -0.136 0.000 1.118 19 A CA -0.696 51.275 52.037 -0.110 0.000 0.783 19 A CB 2.040 20.959 19.000 -0.134 0.000 1.236 19 A HN 0.636 nan 8.150 nan 0.000 0.457 20 S N 1.329 116.959 115.700 -0.117 0.000 2.733 20 S HA 0.605 5.075 4.470 0.001 0.000 0.294 20 S C -0.970 173.567 174.600 -0.106 0.000 1.149 20 S CA -0.284 57.844 58.200 -0.119 0.000 1.034 20 S CB 0.248 63.407 63.200 -0.070 0.000 1.015 20 S HN 0.539 nan 8.310 nan 0.000 0.486 21 I N 2.584 123.056 120.570 -0.163 0.000 2.441 21 I HA 0.458 4.628 4.170 0.001 0.000 0.295 21 I C 0.185 176.343 176.117 0.069 0.000 0.994 21 I CA -0.252 61.004 61.300 -0.074 0.000 1.144 21 I CB 2.126 40.032 38.000 -0.158 0.000 1.314 21 I HN 0.428 nan 8.210 nan 0.000 0.445 22 S N 4.426 120.245 115.700 0.199 0.000 2.501 22 S HA 0.573 5.044 4.470 0.001 0.000 0.301 22 S C -1.293 173.534 174.600 0.379 0.000 1.096 22 S CA -0.469 57.902 58.200 0.284 0.000 1.063 22 S CB 1.328 64.624 63.200 0.159 0.000 1.042 22 S HN 0.714 nan 8.310 nan 0.000 0.494 23 c N 5.798 124.646 118.600 0.414 0.000 2.446 23 c HA 0.694 5.265 4.570 0.001 0.000 0.329 23 c C -0.701 173.538 174.090 0.248 0.000 1.166 23 c CA -0.631 55.854 56.329 0.260 0.000 1.341 23 c CB 0.528 43.053 42.510 0.023 0.000 1.970 23 c HN 0.996 nan 8.230 nan 0.000 0.452 24 R N 3.750 124.351 120.500 0.170 0.000 2.494 24 R HA 0.659 5.000 4.340 0.001 0.000 0.305 24 R C -0.162 176.217 176.300 0.131 0.000 0.959 24 R CA 0.057 56.247 56.100 0.150 0.000 0.864 24 R CB 2.056 32.412 30.300 0.093 0.000 1.159 24 R HN 0.942 nan 8.270 nan 0.000 0.446 25 S N 1.294 117.089 115.700 0.159 0.000 2.608 25 S HA 0.142 4.612 4.470 0.001 0.000 0.291 25 S C 1.160 175.801 174.600 0.067 0.000 1.146 25 S CA -0.349 57.920 58.200 0.115 0.000 1.043 25 S CB 1.855 65.153 63.200 0.165 0.000 1.037 25 S HN 0.701 nan 8.310 nan 0.000 0.520 26 S N 1.812 117.529 115.700 0.029 0.000 2.368 26 S HA -0.058 4.412 4.470 0.001 0.000 0.225 26 S C 0.526 175.119 174.600 -0.011 0.000 1.030 26 S CA 0.482 58.681 58.200 -0.001 0.000 0.999 26 S CB -0.697 62.485 63.200 -0.030 0.000 0.844 26 S HN 0.860 nan 8.310 nan 0.000 0.459 27 Q N 0.652 120.440 119.800 -0.020 0.000 2.458 27 Q HA 0.595 4.935 4.340 0.001 0.000 0.282 27 Q C -0.754 175.300 176.000 0.090 0.000 1.106 27 Q CA -0.739 55.058 55.803 -0.009 0.000 0.814 27 Q CB 1.678 30.335 28.738 -0.135 0.000 1.425 27 Q HN 0.269 nan 8.270 nan 0.000 0.437 28 S N 0.510 116.282 115.700 0.120 0.000 2.549 28 S HA 0.084 4.554 4.470 0.001 0.000 0.286 28 S C 0.461 175.208 174.600 0.244 0.000 1.314 28 S CA -0.330 57.967 58.200 0.161 0.000 1.062 28 S CB 0.131 63.401 63.200 0.118 0.000 0.865 28 S HN 0.591 nan 8.310 nan 0.000 0.498 29 L N 4.542 125.926 121.223 0.268 0.000 2.653 29 L HA 0.224 4.565 4.340 0.001 0.000 0.232 29 L C -0.235 176.744 176.870 0.182 0.000 1.169 29 L CA -0.329 54.652 54.840 0.235 0.000 0.951 29 L CB -0.116 42.041 42.059 0.163 0.000 1.181 29 L HN 0.464 nan 8.230 nan 0.000 0.460 30 V N -0.020 119.992 119.914 0.164 0.000 2.387 30 V HA 0.030 4.150 4.120 0.001 0.000 0.260 30 V C 0.443 176.600 176.094 0.106 0.000 1.054 30 V CA -0.423 61.950 62.300 0.123 0.000 0.967 30 V CB -0.026 31.854 31.823 0.096 0.000 1.036 30 V HN 0.293 nan 8.190 nan 0.000 0.481 31 H N 3.664 122.769 119.070 0.058 0.000 2.757 31 H HA 0.053 4.610 4.556 0.001 0.000 0.370 31 H C 1.673 177.024 175.328 0.039 0.000 1.172 31 H CA 0.762 56.846 56.048 0.059 0.000 1.426 31 H CB 1.168 31.073 29.762 0.238 0.000 1.438 31 H HN 0.746 nan 8.280 nan 0.000 0.612 32 S N 1.960 117.659 115.700 -0.001 0.000 2.474 32 S HA -0.193 4.278 4.470 0.001 0.000 0.235 32 S C 1.477 176.201 174.600 0.205 0.000 0.997 32 S CA 0.909 59.158 58.200 0.080 0.000 0.949 32 S CB -0.238 62.953 63.200 -0.014 0.000 0.766 32 S HN 0.849 nan 8.310 nan 0.000 0.517 33 N N 1.284 120.230 118.700 0.410 0.000 2.461 33 N HA 0.208 4.948 4.740 0.001 0.000 0.188 33 N C 1.310 176.888 175.510 0.113 0.000 1.134 33 N CA 1.063 54.234 53.050 0.203 0.000 0.878 33 N CB -0.273 38.281 38.487 0.112 0.000 0.972 33 N HN 0.602 nan 8.380 nan 0.000 0.456 34 G N 0.365 109.239 108.800 0.123 0.000 3.047 34 G HA2 -0.275 3.686 3.960 0.001 0.000 0.203 34 G HA3 -0.275 3.686 3.960 0.001 0.000 0.203 34 G C -0.203 174.699 174.900 0.004 0.000 1.444 34 G CA -0.124 45.008 45.100 0.053 0.000 1.020 34 G HN 0.519 nan 8.290 nan 0.000 0.563 35 N N 1.451 120.102 118.700 -0.083 0.000 2.265 35 N HA 0.419 5.160 4.740 0.001 0.000 0.231 35 N C -0.278 175.044 175.510 -0.313 0.000 1.266 35 N CA 1.310 54.180 53.050 -0.299 0.000 0.862 35 N CB 0.364 38.450 38.487 -0.668 0.000 1.100 35 N HN 0.345 nan 8.380 nan 0.000 0.439 36 T N 1.697 116.046 114.554 -0.342 0.000 2.912 36 T HA 0.206 4.556 4.350 0.001 0.000 0.326 36 T C -0.703 173.784 174.700 -0.355 0.000 1.080 36 T CA -0.334 61.657 62.100 -0.182 0.000 1.000 36 T CB -0.320 68.559 68.868 0.019 0.000 1.008 36 T HN 0.280 nan 8.240 nan 0.000 0.473 37 Y N 3.720 123.948 120.300 -0.121 0.000 2.570 37 Y HA 0.319 4.870 4.550 0.000 0.000 0.336 37 Y C 0.376 175.914 175.900 -0.602 0.000 1.284 37 Y CA -0.801 57.133 58.100 -0.276 0.000 1.761 37 Y CB 0.043 38.480 38.460 -0.037 0.000 1.724 37 Y HN 0.327 nan 8.280 nan 0.000 0.455 38 L N 4.585 125.371 121.223 -0.728 0.000 2.343 38 L HA 0.483 4.823 4.340 0.001 0.000 0.278 38 L C -1.172 175.209 176.870 -0.815 0.000 0.996 38 L CA -0.451 53.890 54.840 -0.833 0.000 0.831 38 L CB 0.566 41.904 42.059 -1.202 0.000 1.232 38 L HN 0.567 nan 8.230 nan 0.000 0.413 39 H N 3.086 122.019 119.070 -0.229 0.000 2.670 39 H HA 0.533 5.089 4.556 0.001 0.000 0.361 39 H C -1.514 173.699 175.328 -0.193 0.000 1.169 39 H CA -0.323 55.650 56.048 -0.126 0.000 1.198 39 H CB 1.473 31.204 29.762 -0.052 0.000 1.700 39 H HN 0.525 nan 8.280 nan 0.000 0.542 40 W N 1.250 122.561 121.300 0.019 0.000 2.739 40 W HA 0.468 5.129 4.660 0.001 0.000 0.331 40 W C -1.365 175.113 176.519 -0.068 0.000 1.049 40 W CA -0.542 56.869 57.345 0.109 0.000 1.234 40 W CB 1.082 30.602 29.460 0.100 0.000 1.404 40 W HN 0.445 nan 8.180 nan 0.000 0.477 41 Y N 2.594 123.160 120.300 0.444 0.000 2.570 41 Y HA 0.709 5.260 4.550 0.001 0.000 0.345 41 Y C -0.589 175.428 175.900 0.195 0.000 1.014 41 Y CA -1.580 56.682 58.100 0.270 0.000 1.063 41 Y CB 1.610 40.221 38.460 0.253 0.000 1.272 41 Y HN 0.219 nan 8.280 nan 0.000 0.477 42 L N 2.041 123.348 121.223 0.139 0.000 2.385 42 L HA 0.595 4.935 4.340 0.001 0.000 0.273 42 L C -1.186 175.665 176.870 -0.032 0.000 0.990 42 L CA -0.494 54.212 54.840 -0.225 0.000 0.821 42 L CB 2.064 43.804 42.059 -0.531 0.000 1.279 42 L HN 0.734 nan 8.230 nan 0.000 0.412 43 Q N 4.140 123.935 119.800 -0.009 0.000 2.325 43 Q HA 0.465 4.806 4.340 0.001 0.000 0.270 43 Q C -1.361 174.646 176.000 0.013 0.000 1.020 43 Q CA -0.719 55.125 55.803 0.068 0.000 0.785 43 Q CB 1.479 30.351 28.738 0.223 0.000 1.259 43 Q HN 0.666 nan 8.270 nan 0.000 0.452 44 K N 3.975 124.382 120.400 0.010 0.000 2.118 44 K HA 0.472 4.793 4.320 0.001 0.000 0.254 44 K C -2.414 174.204 176.600 0.029 0.000 0.961 44 K CA -2.033 54.263 56.287 0.015 0.000 0.876 44 K CB 1.117 33.626 32.500 0.016 0.000 1.077 44 K HN 0.481 nan 8.250 nan 0.000 0.440 45 P HA -0.168 nan 4.420 nan 0.000 0.261 45 P C 0.711 178.026 177.300 0.025 0.000 1.165 45 P CA 1.145 64.265 63.100 0.034 0.000 0.759 45 P CB 0.169 31.891 31.700 0.036 0.000 0.772 46 G N 1.959 110.772 108.800 0.020 0.000 2.245 46 G HA2 -0.289 3.671 3.960 0.001 0.000 0.264 46 G HA3 -0.289 3.671 3.960 0.001 0.000 0.264 46 G C 0.208 175.112 174.900 0.008 0.000 0.985 46 G CA 0.220 45.327 45.100 0.012 0.000 0.625 46 G HN 0.602 nan 8.290 nan 0.000 0.536 47 Q N 0.262 120.069 119.800 0.012 0.000 2.204 47 Q HA 0.630 4.971 4.340 0.001 0.000 0.254 47 Q C 0.685 176.685 176.000 -0.000 0.000 0.981 47 Q CA 0.011 55.819 55.803 0.009 0.000 0.897 47 Q CB 1.421 30.169 28.738 0.017 0.000 1.273 47 Q HN 0.555 nan 8.270 nan 0.000 0.464 48 S N 0.649 116.346 115.700 -0.004 0.000 2.632 48 S HA 0.514 4.985 4.470 0.001 0.000 0.271 48 S C -2.472 172.126 174.600 -0.004 0.000 1.260 48 S CA -1.348 56.838 58.200 -0.023 0.000 1.010 48 S CB 0.762 63.949 63.200 -0.023 0.000 0.965 48 S HN 0.266 nan 8.310 nan 0.000 0.534 49 P HA 0.353 nan 4.420 nan 0.000 0.269 49 P C -1.028 176.336 177.300 0.107 0.000 1.215 49 P CA -0.244 62.877 63.100 0.035 0.000 0.780 49 P CB 0.264 31.914 31.700 -0.083 0.000 0.898 50 K N 1.462 121.962 120.400 0.167 0.000 2.397 50 K HA 0.432 4.753 4.320 0.001 0.000 0.253 50 K C -1.004 175.680 176.600 0.140 0.000 0.932 50 K CA -0.806 55.565 56.287 0.141 0.000 0.795 50 K CB 1.045 33.591 32.500 0.077 0.000 1.159 50 K HN 0.242 nan 8.250 nan 0.000 0.424 51 L N 4.750 125.981 121.223 0.013 0.000 2.462 51 L HA 0.146 4.486 4.340 0.001 0.000 0.272 51 L C -0.205 176.568 176.870 -0.162 0.000 1.166 51 L CA 0.767 55.392 54.840 -0.358 0.000 0.880 51 L CB -0.002 41.629 42.059 -0.712 0.000 1.142 51 L HN 0.818 nan 8.230 nan 0.000 0.473 52 L N 4.870 125.987 121.223 -0.176 0.000 2.541 52 L HA 0.324 4.665 4.340 0.001 0.000 0.187 52 L C 0.141 177.027 176.870 0.026 0.000 1.098 52 L CA 0.006 54.800 54.840 -0.077 0.000 0.846 52 L CB 0.226 42.170 42.059 -0.192 0.000 1.151 52 L HN 0.433 nan 8.230 nan 0.000 0.492 53 I N -0.166 120.434 120.570 0.050 0.000 2.608 53 I HA 0.288 4.458 4.170 0.001 0.000 0.295 53 I C -1.244 174.983 176.117 0.184 0.000 1.049 53 I CA -0.615 60.748 61.300 0.105 0.000 1.063 53 I CB 2.066 40.175 38.000 0.181 0.000 1.248 53 I HN 0.040 nan 8.210 nan 0.000 0.424 54 Y N 2.880 123.280 120.300 0.166 0.000 2.545 54 Y HA 0.510 5.061 4.550 0.001 0.000 0.348 54 Y C -0.026 175.970 175.900 0.160 0.000 1.002 54 Y CA -1.719 56.561 58.100 0.300 0.000 1.039 54 Y CB 1.200 39.820 38.460 0.266 0.000 1.271 54 Y HN 0.528 nan 8.280 nan 0.000 0.467 55 K N 2.844 123.379 120.400 0.226 0.000 3.278 55 K HA -0.221 4.099 4.320 0.001 0.000 0.270 55 K C 0.459 177.027 176.600 -0.052 0.000 0.955 55 K CA 0.893 57.174 56.287 -0.011 0.000 0.723 55 K CB -1.919 30.662 32.500 0.134 0.000 1.382 55 K HN 1.069 nan 8.250 nan 0.000 0.461 56 V N -3.100 116.772 119.914 -0.071 0.000 0.481 56 V HA -0.454 3.666 4.120 0.001 0.000 0.092 56 V C 1.290 177.461 176.094 0.127 0.000 2.400 56 V CA 2.685 65.029 62.300 0.073 0.000 3.646 56 V CB -1.505 30.399 31.823 0.135 0.000 0.927 56 V HN 0.839 nan 8.190 nan 0.000 0.973 57 S N -1.338 114.375 115.700 0.022 0.000 2.847 57 S HA 0.287 4.757 4.470 0.001 0.000 0.254 57 S C 0.072 174.603 174.600 -0.115 0.000 1.039 57 S CA -0.075 58.120 58.200 -0.008 0.000 1.113 57 S CB 0.086 63.292 63.200 0.010 0.000 1.092 57 S HN 0.703 nan 8.310 nan 0.000 0.620 58 N N 2.613 121.136 118.700 -0.294 0.000 2.419 58 N HA 0.265 5.006 4.740 0.001 0.000 0.264 58 N C -0.715 174.470 175.510 -0.542 0.000 1.031 58 N CA -0.226 52.484 53.050 -0.566 0.000 0.951 58 N CB 1.034 38.788 38.487 -1.222 0.000 1.101 58 N HN 0.261 nan 8.380 nan 0.000 0.488 59 R N 1.675 122.038 120.500 -0.227 0.000 2.265 59 R HA 0.188 4.529 4.340 0.001 0.000 0.314 59 R C -0.005 176.367 176.300 0.120 0.000 1.053 59 R CA -0.503 55.579 56.100 -0.029 0.000 0.931 59 R CB 0.619 30.941 30.300 0.037 0.000 1.024 59 R HN 0.401 nan 8.270 nan 0.000 0.457 60 F N 1.733 121.739 119.950 0.093 0.000 2.496 60 F HA -0.021 4.507 4.527 0.001 0.000 0.344 60 F C 0.480 176.355 175.800 0.126 0.000 1.155 60 F CA -0.328 57.804 58.000 0.221 0.000 1.302 60 F CB 0.717 39.814 39.000 0.162 0.000 1.159 60 F HN 0.494 nan 8.300 nan 0.000 0.595 61 S N 2.497 117.824 115.700 -0.621 0.000 2.575 61 S HA 0.376 4.846 4.470 0.001 0.000 0.295 61 S C 1.006 175.465 174.600 -0.235 0.000 1.267 61 S CA -0.019 57.932 58.200 -0.415 0.000 1.074 61 S CB 0.126 63.007 63.200 -0.532 0.000 0.829 61 S HN 1.667 nan 8.310 nan 0.000 0.497 62 G N 1.262 110.013 108.800 -0.082 0.000 2.195 62 G HA2 -0.252 3.708 3.960 0.001 0.000 0.246 62 G HA3 -0.252 3.708 3.960 0.001 0.000 0.246 62 G C 0.042 174.977 174.900 0.058 0.000 0.984 62 G CA -0.149 44.946 45.100 -0.009 0.000 0.633 62 G HN 1.033 nan 8.290 nan 0.000 0.525 63 V N 2.914 122.877 119.914 0.082 0.000 2.455 63 V HA 0.380 4.501 4.120 0.001 0.000 0.273 63 V C -1.273 174.936 176.094 0.193 0.000 1.045 63 V CA -1.174 61.215 62.300 0.148 0.000 0.976 63 V CB 1.033 32.938 31.823 0.137 0.000 0.993 63 V HN 0.164 nan 8.190 nan 0.000 0.475 64 P HA 0.006 nan 4.420 nan 0.000 0.264 64 P C 0.401 177.816 177.300 0.193 0.000 1.183 64 P CA -0.002 63.221 63.100 0.204 0.000 0.763 64 P CB 0.396 32.210 31.700 0.190 0.000 0.807 65 D N 3.616 124.066 120.400 0.083 0.000 2.392 65 D HA -0.156 4.485 4.640 0.001 0.000 0.228 65 D C 1.251 177.552 176.300 0.001 0.000 1.003 65 D CA 0.553 54.585 54.000 0.054 0.000 0.917 65 D CB -0.377 40.436 40.800 0.023 0.000 0.890 65 D HN 0.483 nan 8.370 nan 0.000 0.532 66 R N -0.401 120.050 120.500 -0.081 0.000 2.276 66 R HA 0.020 4.361 4.340 0.001 0.000 0.203 66 R C -0.151 175.998 176.300 -0.252 0.000 1.017 66 R CA 0.032 56.007 56.100 -0.208 0.000 1.010 66 R CB -0.473 29.632 30.300 -0.325 0.000 0.900 66 R HN -0.030 nan 8.270 nan 0.000 0.469 67 F N 2.229 122.163 119.950 -0.027 0.000 2.411 67 F HA 0.294 4.821 4.527 0.001 0.000 0.350 67 F C 0.296 176.057 175.800 -0.065 0.000 1.114 67 F CA -0.329 57.641 58.000 -0.049 0.000 1.135 67 F CB 1.649 40.646 39.000 -0.005 0.000 1.120 67 F HN 0.080 nan 8.300 nan 0.000 0.495 68 S N 1.459 117.211 115.700 0.087 0.000 2.546 68 S HA 0.931 5.401 4.470 0.001 0.000 0.274 68 S C -0.656 173.914 174.600 -0.051 0.000 1.121 68 S CA -0.873 57.335 58.200 0.014 0.000 0.887 68 S CB 1.810 65.006 63.200 -0.007 0.000 1.094 68 S HN 0.896 nan 8.310 nan 0.000 0.474 69 G N 0.536 109.326 108.800 -0.017 0.000 2.571 69 G HA2 0.732 4.693 3.960 0.001 0.000 0.304 69 G HA3 0.732 4.693 3.960 0.001 0.000 0.304 69 G C -0.835 174.122 174.900 0.094 0.000 1.314 69 G CA -0.676 44.433 45.100 0.015 0.000 0.975 69 G HN 1.426 nan 8.290 nan 0.000 0.485 70 S N -0.776 115.018 115.700 0.158 0.000 2.618 70 S HA 0.973 5.444 4.470 0.001 0.000 0.277 70 S C -0.275 174.481 174.600 0.260 0.000 1.138 70 S CA -0.397 57.897 58.200 0.157 0.000 0.844 70 S CB 2.085 65.329 63.200 0.073 0.000 1.127 70 S HN 2.330 nan 8.310 nan 0.000 0.474 71 G N -0.096 108.806 108.800 0.170 0.000 2.368 71 G HA2 0.434 4.395 3.960 0.001 0.000 0.303 71 G HA3 0.434 4.395 3.960 0.001 0.000 0.303 71 G C -0.292 174.522 174.900 -0.144 0.000 1.590 71 G CA -0.048 45.042 45.100 -0.016 0.000 0.938 71 G HN 0.678 nan 8.290 nan 0.000 0.675 72 S N -0.791 114.634 115.700 -0.459 0.000 2.583 72 S HA 0.496 4.967 4.470 0.001 0.000 0.203 72 S C 1.830 176.322 174.600 -0.180 0.000 0.952 72 S CA 1.729 59.787 58.200 -0.235 0.000 0.887 72 S CB 0.260 63.351 63.200 -0.182 0.000 0.857 72 S HN 1.679 nan 8.310 nan 0.000 0.611 73 G N -0.878 107.730 108.800 -0.319 0.000 2.472 73 G HA2 0.083 4.044 3.960 0.001 0.000 0.212 73 G HA3 0.083 4.044 3.960 0.001 0.000 0.212 73 G C 1.047 175.964 174.900 0.027 0.000 1.484 73 G CA 0.938 46.038 45.100 0.001 0.000 0.542 73 G HN 0.454 nan 8.290 nan 0.000 1.118 74 T N 0.075 114.539 114.554 -0.151 0.000 3.023 74 T HA 0.266 4.616 4.350 0.001 0.000 0.249 74 T C -0.222 174.417 174.700 -0.102 0.000 1.050 74 T CA 0.596 62.680 62.100 -0.026 0.000 1.088 74 T CB 0.114 68.970 68.868 -0.020 0.000 0.946 74 T HN 0.168 nan 8.240 nan 0.000 0.480 75 D N -0.326 119.820 120.400 -0.424 0.000 2.350 75 D HA 0.614 5.255 4.640 0.001 0.000 0.245 75 D C -1.314 174.536 176.300 -0.750 0.000 1.036 75 D CA -0.373 53.432 54.000 -0.325 0.000 0.848 75 D CB 1.552 42.258 40.800 -0.156 0.000 1.307 75 D HN 0.180 nan 8.370 nan 0.000 0.469 76 F N -0.066 119.962 119.950 0.130 0.000 2.631 76 F HA 0.583 5.110 4.527 0.001 0.000 0.308 76 F C -0.122 175.891 175.800 0.355 0.000 1.097 76 F CA -0.719 57.413 58.000 0.220 0.000 0.952 76 F CB 2.506 41.635 39.000 0.215 0.000 1.307 76 F HN 0.025 nan 8.300 nan 0.000 0.450 77 T N 2.565 117.425 114.554 0.511 0.000 2.916 77 T HA 0.605 4.956 4.350 0.001 0.000 0.298 77 T C -1.773 172.924 174.700 -0.005 0.000 1.031 77 T CA -0.483 61.785 62.100 0.280 0.000 0.993 77 T CB 1.887 70.818 68.868 0.106 0.000 1.045 77 T HN 0.523 nan 8.240 nan 0.000 0.454 78 L N 3.489 124.415 121.223 -0.496 0.000 2.329 78 L HA 0.712 5.053 4.340 0.001 0.000 0.279 78 L C -0.968 175.639 176.870 -0.439 0.000 1.014 78 L CA -0.218 54.120 54.840 -0.838 0.000 0.814 78 L CB 0.894 41.869 42.059 -1.807 0.000 1.257 78 L HN 0.488 nan 8.230 nan 0.000 0.424 79 K N 6.370 126.605 120.400 -0.274 0.000 2.371 79 K HA 0.607 4.928 4.320 0.001 0.000 0.251 79 K C -1.449 175.066 176.600 -0.143 0.000 0.934 79 K CA -0.628 55.550 56.287 -0.182 0.000 0.798 79 K CB 2.522 34.951 32.500 -0.118 0.000 1.204 79 K HN 0.520 nan 8.250 nan 0.000 0.427 80 I N 1.222 121.690 120.570 -0.171 0.000 2.448 80 I HA 0.141 4.312 4.170 0.001 0.000 0.281 80 I C -0.136 175.856 176.117 -0.208 0.000 1.027 80 I CA -0.644 60.513 61.300 -0.238 0.000 1.111 80 I CB 1.894 39.729 38.000 -0.275 0.000 1.236 80 I HN 0.443 nan 8.210 nan 0.000 0.452 81 S N 5.243 120.823 115.700 -0.199 0.000 2.548 81 S HA 0.396 4.866 4.470 0.001 0.000 0.277 81 S C 0.031 174.533 174.600 -0.164 0.000 1.315 81 S CA -0.178 57.934 58.200 -0.146 0.000 1.050 81 S CB 0.198 63.329 63.200 -0.116 0.000 0.918 81 S HN 0.637 nan 8.310 nan 0.000 0.497 82 R N 1.158 121.586 120.500 -0.120 0.000 2.190 82 R HA -0.123 4.218 4.340 0.001 0.000 0.331 82 R C -0.801 175.418 176.300 -0.135 0.000 1.136 82 R CA -0.004 56.032 56.100 -0.108 0.000 1.036 82 R CB -1.707 28.536 30.300 -0.095 0.000 2.930 82 R HN 0.351 nan 8.270 nan 0.000 0.501 83 V N 3.797 123.649 119.914 -0.105 0.000 2.614 83 V HA 0.103 4.223 4.120 0.001 0.000 0.291 83 V C 0.980 177.039 176.094 -0.058 0.000 1.049 83 V CA 0.171 62.417 62.300 -0.090 0.000 1.038 83 V CB 1.209 33.003 31.823 -0.048 0.000 0.980 83 V HN 0.480 nan 8.190 nan 0.000 0.481 84 E N 3.055 123.230 120.200 -0.042 0.000 2.249 84 E HA 0.532 4.882 4.350 0.001 0.000 0.263 84 E C 0.939 177.555 176.600 0.026 0.000 0.950 84 E CA -0.391 56.002 56.400 -0.012 0.000 0.827 84 E CB 1.897 31.589 29.700 -0.013 0.000 1.220 84 E HN 0.557 nan 8.360 nan 0.000 0.411 85 A N 1.599 124.432 122.820 0.023 0.000 1.917 85 A HA -0.265 4.055 4.320 0.001 0.000 0.219 85 A C 1.809 179.428 177.584 0.058 0.000 1.182 85 A CA 2.165 54.222 52.037 0.033 0.000 0.633 85 A CB -0.761 18.250 19.000 0.019 0.000 0.819 85 A HN 0.744 nan 8.150 nan 0.000 0.448 86 E N -0.704 119.536 120.200 0.067 0.000 2.478 86 E HA -0.138 4.212 4.350 0.001 0.000 0.198 86 E C 0.070 176.756 176.600 0.144 0.000 1.046 86 E CA 0.974 57.428 56.400 0.090 0.000 0.870 86 E CB -0.260 29.492 29.700 0.087 0.000 0.818 86 E HN 0.495 nan 8.360 nan 0.000 0.527 87 D N 0.935 121.441 120.400 0.176 0.000 2.349 87 D HA 0.112 4.752 4.640 0.001 0.000 0.215 87 D C 0.404 176.887 176.300 0.305 0.000 1.016 87 D CA 0.175 54.362 54.000 0.311 0.000 0.870 87 D CB 0.237 41.212 40.800 0.291 0.000 0.917 87 D HN 0.217 nan 8.370 nan 0.000 0.524 88 L N 0.791 122.125 121.223 0.185 0.000 2.361 88 L HA 0.439 4.780 4.340 0.001 0.000 0.278 88 L C 1.136 178.074 176.870 0.114 0.000 1.113 88 L CA 0.072 55.011 54.840 0.164 0.000 0.849 88 L CB 0.869 42.992 42.059 0.106 0.000 1.155 88 L HN 0.067 nan 8.230 nan 0.000 0.452 89 G N 2.778 111.651 108.800 0.121 0.000 2.399 89 G HA2 0.274 4.234 3.960 0.001 0.000 0.256 89 G HA3 0.274 4.234 3.960 0.001 0.000 0.256 89 G C -1.741 173.168 174.900 0.014 0.000 1.236 89 G CA -0.574 44.542 45.100 0.026 0.000 0.914 89 G HN 0.219 nan 8.290 nan 0.000 0.482 90 V N 0.821 120.678 119.914 -0.095 0.000 2.417 90 V HA 0.588 4.708 4.120 0.001 0.000 0.291 90 V C -1.183 174.718 176.094 -0.320 0.000 1.024 90 V CA -0.611 61.595 62.300 -0.157 0.000 0.861 90 V CB 1.075 32.776 31.823 -0.204 0.000 0.985 90 V HN 0.539 nan 8.190 nan 0.000 0.436 91 Y N 4.242 124.436 120.300 -0.176 0.000 2.330 91 Y HA 0.658 5.208 4.550 0.001 0.000 0.336 91 Y C -0.315 175.520 175.900 -0.109 0.000 1.036 91 Y CA -0.565 57.541 58.100 0.011 0.000 1.125 91 Y CB 1.365 39.910 38.460 0.141 0.000 1.194 91 Y HN 0.500 nan 8.280 nan 0.000 0.469 92 F N 2.314 122.532 119.950 0.446 0.000 2.507 92 F HA 0.530 5.058 4.527 0.001 0.000 0.325 92 F C -0.008 176.031 175.800 0.398 0.000 1.116 92 F CA -1.245 56.971 58.000 0.360 0.000 0.930 92 F CB 1.095 40.233 39.000 0.230 0.000 1.146 92 F HN 0.541 nan 8.300 nan 0.000 0.447 93 c N 0.735 119.497 118.600 0.270 0.000 2.351 93 c HA 0.913 5.483 4.570 0.001 0.000 0.359 93 c C 0.076 174.166 174.090 -0.001 0.000 1.193 93 c CA -0.807 55.354 56.329 -0.280 0.000 2.270 93 c CB 1.007 42.953 42.510 -0.940 0.000 2.369 93 c HN 0.874 nan 8.230 nan 0.000 0.553 94 S N 1.078 116.713 115.700 -0.109 0.000 2.533 94 S HA 0.533 5.004 4.470 0.001 0.000 0.271 94 S C -1.478 173.019 174.600 -0.172 0.000 1.143 94 S CA -0.258 57.855 58.200 -0.145 0.000 0.891 94 S CB 1.617 64.732 63.200 -0.142 0.000 1.105 94 S HN 1.152 nan 8.310 nan 0.000 0.468 95 Q N 2.249 121.927 119.800 -0.203 0.000 2.312 95 Q HA 0.574 4.915 4.340 0.001 0.000 0.263 95 Q C -0.825 175.136 176.000 -0.065 0.000 0.995 95 Q CA -0.442 55.284 55.803 -0.129 0.000 0.853 95 Q CB 1.808 30.491 28.738 -0.091 0.000 1.300 95 Q HN 0.656 nan 8.270 nan 0.000 0.448 96 S N 2.488 118.211 115.700 0.039 0.000 2.846 96 S HA 0.179 4.650 4.470 0.001 0.000 0.249 96 S C 0.355 174.914 174.600 -0.069 0.000 1.028 96 S CA 0.164 58.361 58.200 -0.006 0.000 1.043 96 S CB 0.426 63.667 63.200 0.067 0.000 0.990 96 S HN 0.704 nan 8.310 nan 0.000 0.564 97 T N 1.121 115.705 114.554 0.049 0.000 2.852 97 T HA 0.165 4.515 4.350 0.001 0.000 0.256 97 T C 0.454 175.092 174.700 -0.104 0.000 1.038 97 T CA 0.789 62.935 62.100 0.076 0.000 1.141 97 T CB -0.140 68.809 68.868 0.136 0.000 0.869 97 T HN 0.458 nan 8.240 nan 0.000 0.439 98 H N 0.601 119.674 119.070 0.005 0.000 2.483 98 H HA 0.302 4.859 4.556 0.001 0.000 0.338 98 H C 1.549 176.855 175.328 -0.036 0.000 1.152 98 H CA -0.662 55.371 56.048 -0.024 0.000 1.264 98 H CB 1.343 31.091 29.762 -0.023 0.000 1.510 98 H HN -0.149 nan 8.280 nan 0.000 0.530 99 V N 2.068 122.045 119.914 0.105 0.000 2.352 99 V HA -0.295 3.826 4.120 0.001 0.000 0.242 99 V C -1.445 174.656 176.094 0.011 0.000 1.032 99 V CA 2.086 64.412 62.300 0.042 0.000 1.108 99 V CB -1.994 29.856 31.823 0.045 0.000 0.838 99 V HN 0.759 nan 8.190 nan 0.000 0.488 100 P HA 0.378 nan 4.420 nan 0.000 0.304 100 P C -2.852 174.425 177.300 -0.037 0.000 1.360 100 P CA -2.331 60.760 63.100 -0.015 0.000 0.869 100 P CB 1.147 32.842 31.700 -0.009 0.000 0.988 101 P HA 0.047 nan 4.420 nan 0.000 0.267 101 P C -0.149 177.022 177.300 -0.214 0.000 1.209 101 P CA 0.548 63.555 63.100 -0.154 0.000 0.763 101 P CB 0.249 31.833 31.700 -0.192 0.000 0.816 102 T N 0.565 114.974 114.554 -0.242 0.000 2.924 102 T HA 0.722 5.072 4.350 0.001 0.000 0.291 102 T C -0.575 173.914 174.700 -0.351 0.000 1.045 102 T CA -0.656 61.324 62.100 -0.201 0.000 1.015 102 T CB 0.987 69.824 68.868 -0.052 0.000 1.103 102 T HN 0.063 nan 8.240 nan 0.000 0.496 103 F N -0.053 119.866 119.950 -0.052 0.000 2.538 103 F HA 0.688 5.215 4.527 0.001 0.000 0.325 103 F C 1.202 177.025 175.800 0.039 0.000 1.066 103 F CA -0.674 57.304 58.000 -0.036 0.000 0.946 103 F CB 1.710 40.635 39.000 -0.126 0.000 1.199 103 F HN 1.010 nan 8.300 nan 0.000 0.473 104 G N 0.096 109.075 108.800 0.298 0.000 2.616 104 G HA2 0.376 4.336 3.960 0.001 0.000 0.268 104 G HA3 0.376 4.336 3.960 0.001 0.000 0.268 104 G C 0.961 176.069 174.900 0.346 0.000 1.213 104 G CA -0.261 44.981 45.100 0.236 0.000 0.926 104 G HN 0.930 nan 8.290 nan 0.000 0.523 105 G N -1.474 107.472 108.800 0.244 0.000 2.744 105 G HA2 0.466 4.427 3.960 0.001 0.000 0.211 105 G HA3 0.466 4.427 3.960 0.001 0.000 0.211 105 G C 0.970 176.003 174.900 0.222 0.000 1.143 105 G CA 0.948 46.195 45.100 0.244 0.000 0.788 105 G HN 1.973 nan 8.290 nan 0.000 0.534 106 G N -1.678 107.156 108.800 0.057 0.000 2.785 106 G HA2 0.126 4.086 3.960 0.001 0.000 0.686 106 G HA3 0.126 4.086 3.960 0.001 0.000 0.686 106 G C -0.569 174.223 174.900 -0.180 0.000 1.155 106 G CA -0.351 44.445 45.100 -0.506 0.000 0.760 106 G HN 0.558 nan 8.290 nan 0.000 0.624 107 T N 3.235 117.710 114.554 -0.131 0.000 2.812 107 T HA 0.518 4.869 4.350 0.001 0.000 0.282 107 T C 0.063 174.796 174.700 0.055 0.000 0.990 107 T CA -0.676 61.440 62.100 0.026 0.000 0.960 107 T CB 1.659 70.595 68.868 0.114 0.000 0.948 107 T HN 0.571 nan 8.240 nan 0.000 0.438 108 K N 3.475 123.909 120.400 0.056 0.000 2.262 108 K HA 0.340 4.660 4.320 0.001 0.000 0.282 108 K C -0.811 175.869 176.600 0.133 0.000 1.066 108 K CA -0.720 55.621 56.287 0.090 0.000 0.901 108 K CB 0.811 33.355 32.500 0.072 0.000 1.089 108 K HN 0.420 nan 8.250 nan 0.000 0.476 109 L N 5.239 126.578 121.223 0.193 0.000 2.265 109 L HA 0.217 4.557 4.340 0.001 0.000 0.288 109 L C -0.105 176.860 176.870 0.159 0.000 1.058 109 L CA 0.359 55.305 54.840 0.176 0.000 0.809 109 L CB 0.606 42.817 42.059 0.254 0.000 1.179 109 L HN 0.683 nan 8.230 nan 0.000 0.429 110 E N 4.652 124.939 120.200 0.145 0.000 2.423 110 E HA 0.479 4.830 4.350 0.001 0.000 0.269 110 E C -1.145 175.529 176.600 0.124 0.000 0.948 110 E CA -1.070 55.422 56.400 0.153 0.000 0.802 110 E CB 1.388 31.227 29.700 0.231 0.000 1.339 110 E HN 0.341 nan 8.360 nan 0.000 0.445 111 I N 1.736 122.361 120.570 0.092 0.000 2.352 111 I HA 0.168 4.339 4.170 0.001 0.000 0.290 111 I C 0.110 176.231 176.117 0.007 0.000 1.036 111 I CA -0.429 60.885 61.300 0.024 0.000 1.336 111 I CB 0.795 38.768 38.000 -0.045 0.000 1.407 111 I HN 0.612 nan 8.210 nan 0.000 0.497 112 K N 7.743 128.141 120.400 -0.003 0.000 2.234 112 K HA 0.422 4.742 4.320 0.001 0.000 0.282 112 K C -0.138 176.326 176.600 -0.228 0.000 1.039 112 K CA -0.306 55.963 56.287 -0.029 0.000 0.928 112 K CB 0.914 33.446 32.500 0.054 0.000 1.039 112 K HN 0.716 nan 8.250 nan 0.000 0.470 113 R N 0.510 120.698 120.500 -0.520 0.000 3.176 113 R HA 0.503 4.844 4.340 0.001 0.000 0.247 113 R C -0.985 175.149 176.300 -0.277 0.000 1.382 113 R CA -0.882 54.956 56.100 -0.436 0.000 1.040 113 R CB -0.148 29.816 30.300 -0.560 0.000 1.426 113 R HN 0.512 nan 8.270 nan 0.000 0.485 114 T N -0.653 113.809 114.554 -0.153 0.000 2.909 114 T HA 0.441 4.791 4.350 0.001 0.000 0.286 114 T C 0.356 175.138 174.700 0.136 0.000 1.002 114 T CA -0.945 61.162 62.100 0.011 0.000 1.074 114 T CB 1.345 70.223 68.868 0.017 0.000 0.984 114 T HN 0.332 nan 8.240 nan 0.000 0.495 115 V N 1.769 121.820 119.914 0.228 0.000 2.644 115 V HA 0.369 4.490 4.120 0.001 0.000 0.305 115 V C 0.685 176.942 176.094 0.271 0.000 1.053 115 V CA 0.173 62.664 62.300 0.319 0.000 1.186 115 V CB -0.474 31.477 31.823 0.212 0.000 0.895 115 V HN 1.207 nan 8.190 nan 0.000 0.490 116 A N 4.959 127.995 122.820 0.360 0.000 2.353 116 A HA 0.824 5.145 4.320 0.001 0.000 0.299 116 A C 0.023 177.770 177.584 0.272 0.000 1.089 116 A CA -0.159 52.032 52.037 0.257 0.000 0.736 116 A CB 1.233 20.354 19.000 0.202 0.000 1.195 116 A HN 1.315 nan 8.150 nan 0.000 0.447 117 A N 4.286 127.232 122.820 0.210 0.000 2.371 117 A HA 0.724 5.045 4.320 0.001 0.000 0.257 117 A C -2.180 175.433 177.584 0.048 0.000 1.089 117 A CA -1.231 50.904 52.037 0.165 0.000 0.794 117 A CB -0.259 18.827 19.000 0.143 0.000 1.029 117 A HN 0.610 nan 8.150 nan 0.000 0.488 118 P HA 0.232 nan 4.420 nan 0.000 0.274 118 P C -0.698 176.592 177.300 -0.017 0.000 1.237 118 P CA -0.264 62.833 63.100 -0.004 0.000 0.793 118 P CB 0.899 32.474 31.700 -0.208 0.000 0.977 119 S N 0.320 116.040 115.700 0.032 0.000 2.429 119 S HA 0.354 4.824 4.470 0.001 0.000 0.302 119 S C 0.062 174.538 174.600 -0.206 0.000 1.115 119 S CA -0.684 57.467 58.200 -0.083 0.000 1.095 119 S CB 0.531 63.790 63.200 0.098 0.000 0.987 119 S HN 0.197 nan 8.310 nan 0.000 0.474 120 V N 4.315 123.981 119.914 -0.412 0.000 2.407 120 V HA 0.521 4.642 4.120 0.001 0.000 0.278 120 V C -0.782 174.928 176.094 -0.639 0.000 1.037 120 V CA -0.506 61.576 62.300 -0.363 0.000 0.900 120 V CB -0.012 31.660 31.823 -0.251 0.000 0.983 120 V HN 0.746 nan 8.190 nan 0.000 0.459 121 F N 4.583 124.501 119.950 -0.053 0.000 2.520 121 F HA 0.680 5.207 4.527 0.001 0.000 0.322 121 F C -0.160 175.484 175.800 -0.259 0.000 1.103 121 F CA -0.673 57.215 58.000 -0.186 0.000 0.926 121 F CB 1.989 40.884 39.000 -0.175 0.000 1.154 121 F HN 0.360 nan 8.300 nan 0.000 0.453 122 I N 3.051 123.486 120.570 -0.224 0.000 2.474 122 I HA 0.602 4.773 4.170 0.001 0.000 0.294 122 I C -1.735 174.169 176.117 -0.356 0.000 1.005 122 I CA -0.570 60.680 61.300 -0.083 0.000 1.113 122 I CB 1.112 39.196 38.000 0.140 0.000 1.289 122 I HN 0.420 nan 8.210 nan 0.000 0.436 123 F N 7.363 127.430 119.950 0.195 0.000 2.518 123 F HA 0.611 5.138 4.527 0.001 0.000 0.323 123 F C -2.346 173.413 175.800 -0.069 0.000 1.129 123 F CA -2.205 55.815 58.000 0.033 0.000 0.920 123 F CB 1.316 40.334 39.000 0.029 0.000 1.160 123 F HN 0.268 nan 8.300 nan 0.000 0.440 124 P HA 0.295 nan 4.420 nan 0.000 0.278 124 P C -2.595 174.574 177.300 -0.217 0.000 1.266 124 P CA -1.556 61.233 63.100 -0.519 0.000 0.807 124 P CB 0.122 31.087 31.700 -1.225 0.000 1.094 125 P HA 0.062 nan 4.420 nan 0.000 0.274 125 P C -0.390 176.809 177.300 -0.169 0.000 1.237 125 P CA -0.010 62.937 63.100 -0.255 0.000 0.793 125 P CB 0.344 31.764 31.700 -0.466 0.000 0.977 126 S N 0.177 115.803 115.700 -0.123 0.000 2.632 126 S HA 0.175 4.645 4.470 0.001 0.000 0.271 126 S C 0.828 175.390 174.600 -0.062 0.000 1.260 126 S CA -0.479 57.674 58.200 -0.078 0.000 1.010 126 S CB 0.549 63.710 63.200 -0.064 0.000 0.965 126 S HN 0.314 nan 8.310 nan 0.000 0.534 127 D N 1.340 121.720 120.400 -0.032 0.000 2.123 127 D HA -0.143 4.497 4.640 0.001 0.000 0.196 127 D C 2.143 178.432 176.300 -0.019 0.000 0.992 127 D CA 1.653 55.646 54.000 -0.013 0.000 0.833 127 D CB -0.225 40.575 40.800 0.000 0.000 0.954 127 D HN 0.861 nan 8.370 nan 0.000 0.455 128 E N 0.856 121.040 120.200 -0.026 0.000 2.085 128 E HA -0.259 4.092 4.350 0.001 0.000 0.194 128 E C 2.026 178.606 176.600 -0.035 0.000 0.994 128 E CA 0.948 57.333 56.400 -0.027 0.000 0.801 128 E CB -0.529 29.153 29.700 -0.029 0.000 0.743 128 E HN 0.398 nan 8.360 nan 0.000 0.453 129 Q N 0.847 120.616 119.800 -0.052 0.000 2.016 129 Q HA -0.088 4.253 4.340 0.001 0.000 0.200 129 Q C 2.629 178.592 176.000 -0.061 0.000 0.978 129 Q CA 0.859 56.624 55.803 -0.064 0.000 0.833 129 Q CB -0.054 28.628 28.738 -0.093 0.000 0.895 129 Q HN 0.294 nan 8.270 nan 0.000 0.427 130 L N 0.951 122.132 121.223 -0.069 0.000 2.021 130 L HA -0.274 4.067 4.340 0.001 0.000 0.215 130 L C 2.578 179.442 176.870 -0.010 0.000 1.074 130 L CA 1.784 56.598 54.840 -0.043 0.000 0.760 130 L CB -0.407 41.647 42.059 -0.008 0.000 0.889 130 L HN 0.213 nan 8.230 nan 0.000 0.433 131 K N -0.121 120.274 120.400 -0.008 0.000 2.442 131 K HA -0.171 4.150 4.320 0.001 0.000 0.200 131 K C 1.567 178.164 176.600 -0.005 0.000 1.045 131 K CA 1.397 57.684 56.287 -0.001 0.000 0.937 131 K CB -0.015 32.483 32.500 -0.003 0.000 0.757 131 K HN 0.428 nan 8.250 nan 0.000 0.474 132 S N -2.123 113.569 115.700 -0.014 0.000 2.575 132 S HA 0.281 4.752 4.470 0.001 0.000 0.237 132 S C 1.085 175.678 174.600 -0.013 0.000 0.975 132 S CA -0.044 58.148 58.200 -0.014 0.000 0.960 132 S CB 0.763 63.950 63.200 -0.022 0.000 0.822 132 S HN 0.439 nan 8.310 nan 0.000 0.472 133 G N 1.085 109.881 108.800 -0.007 0.000 2.217 133 G HA2 -0.251 3.709 3.960 0.001 0.000 0.246 133 G HA3 -0.251 3.709 3.960 0.001 0.000 0.246 133 G C 0.191 175.085 174.900 -0.009 0.000 0.990 133 G CA 0.189 45.289 45.100 0.001 0.000 0.627 133 G HN 0.958 nan 8.290 nan 0.000 0.522 134 T N -0.998 113.534 114.554 -0.036 0.000 2.945 134 T HA 0.833 5.184 4.350 0.001 0.000 0.286 134 T C -0.172 174.451 174.700 -0.128 0.000 1.025 134 T CA 0.099 62.160 62.100 -0.064 0.000 1.039 134 T CB 2.448 71.276 68.868 -0.067 0.000 1.068 134 T HN 1.705 nan 8.240 nan 0.000 0.497 135 A N 1.413 124.122 122.820 -0.186 0.000 2.569 135 A HA 0.647 4.968 4.320 0.001 0.000 0.282 135 A C -0.232 177.154 177.584 -0.331 0.000 1.165 135 A CA -0.756 51.052 52.037 -0.381 0.000 0.747 135 A CB 0.869 19.482 19.000 -0.645 0.000 1.215 135 A HN 0.646 nan 8.150 nan 0.000 0.431 136 S N 0.913 116.451 115.700 -0.269 0.000 2.462 136 S HA 0.613 5.083 4.470 0.001 0.000 0.294 136 S C -0.072 174.414 174.600 -0.189 0.000 1.144 136 S CA -0.442 57.639 58.200 -0.199 0.000 1.088 136 S CB 1.355 64.480 63.200 -0.125 0.000 1.009 136 S HN 0.621 nan 8.310 nan 0.000 0.484 137 V N 3.756 123.565 119.914 -0.175 0.000 2.495 137 V HA 0.550 4.671 4.120 0.001 0.000 0.298 137 V C -0.410 175.767 176.094 0.139 0.000 1.031 137 V CA -0.705 61.581 62.300 -0.024 0.000 0.871 137 V CB 1.755 33.523 31.823 -0.090 0.000 0.988 137 V HN 0.638 nan 8.190 nan 0.000 0.432 138 V N 3.324 123.472 119.914 0.390 0.000 2.495 138 V HA 0.409 4.529 4.120 0.001 0.000 0.298 138 V C -0.311 176.181 176.094 0.663 0.000 1.031 138 V CA -0.486 62.116 62.300 0.503 0.000 0.871 138 V CB 1.802 33.828 31.823 0.338 0.000 0.988 138 V HN 1.023 nan 8.190 nan 0.000 0.432 139 c N 6.953 125.903 118.600 0.584 0.000 2.322 139 c HA 0.792 5.362 4.570 0.001 0.000 0.324 139 c C -0.441 173.816 174.090 0.278 0.000 1.284 139 c CA -0.593 55.906 56.329 0.282 0.000 1.606 139 c CB 0.299 42.727 42.510 -0.136 0.000 2.251 139 c HN 0.844 nan 8.230 nan 0.000 0.502 140 L N 7.095 128.507 121.223 0.316 0.000 2.305 140 L HA 0.729 5.069 4.340 0.001 0.000 0.284 140 L C -1.272 175.757 176.870 0.265 0.000 1.013 140 L CA -0.089 54.956 54.840 0.342 0.000 0.819 140 L CB 1.191 43.559 42.059 0.515 0.000 1.227 140 L HN 0.564 nan 8.230 nan 0.000 0.417 141 L N 5.218 126.567 121.223 0.210 0.000 2.277 141 L HA 0.483 4.823 4.340 0.001 0.000 0.284 141 L C -0.185 176.900 176.870 0.359 0.000 1.028 141 L CA 0.007 54.942 54.840 0.159 0.000 0.835 141 L CB 0.796 42.812 42.059 -0.071 0.000 1.215 141 L HN 0.624 nan 8.230 nan 0.000 0.425 142 N N 2.337 121.241 118.700 0.339 0.000 2.479 142 N HA 0.267 5.008 4.740 0.001 0.000 0.285 142 N C -0.414 175.266 175.510 0.283 0.000 1.075 142 N CA -0.269 52.972 53.050 0.320 0.000 0.967 142 N CB 0.436 39.130 38.487 0.344 0.000 1.137 142 N HN 0.511 nan 8.380 nan 0.000 0.472 143 N N 1.462 120.267 118.700 0.175 0.000 2.652 143 N HA -0.250 4.490 4.740 0.001 0.000 0.281 143 N C -1.299 174.282 175.510 0.119 0.000 1.084 143 N CA 0.473 53.566 53.050 0.072 0.000 0.775 143 N CB -1.267 37.260 38.487 0.068 0.000 0.923 143 N HN 0.392 nan 8.380 nan 0.000 0.558 144 F N -0.773 119.211 119.950 0.058 0.000 2.598 144 F HA 0.855 5.382 4.527 0.001 0.000 0.327 144 F C -0.521 175.396 175.800 0.195 0.000 1.057 144 F CA -1.467 56.523 58.000 -0.016 0.000 0.957 144 F CB 1.285 40.078 39.000 -0.345 0.000 1.278 144 F HN 0.071 nan 8.300 nan 0.000 0.484 145 Y N 1.736 122.209 120.300 0.287 0.000 2.474 145 Y HA 0.477 5.027 4.550 0.001 0.000 0.326 145 Y C -2.927 173.283 175.900 0.517 0.000 1.160 145 Y CA -2.160 56.156 58.100 0.360 0.000 1.056 145 Y CB 2.278 40.851 38.460 0.188 0.000 1.330 145 Y HN 0.510 nan 8.280 nan 0.000 0.447 146 P HA 0.149 nan 4.420 nan 0.000 0.282 146 P C 0.112 177.409 177.300 -0.006 0.000 1.286 146 P CA 0.088 62.779 63.100 -0.681 0.000 0.777 146 P CB 0.952 32.359 31.700 -0.489 0.000 1.184 147 R N -0.150 120.207 120.500 -0.239 0.000 2.092 147 R HA -0.116 4.225 4.340 0.001 0.000 0.231 147 R C 0.263 176.658 176.300 0.159 0.000 1.119 147 R CA 1.123 57.075 56.100 -0.247 0.000 0.970 147 R CB -0.728 29.141 30.300 -0.720 0.000 0.864 147 R HN 0.449 nan 8.270 nan 0.000 0.440 148 E N 0.554 120.784 120.200 0.051 0.000 2.606 148 E HA 0.162 4.512 4.350 0.001 0.000 0.248 148 E C -0.862 175.804 176.600 0.110 0.000 1.005 148 E CA 0.672 57.098 56.400 0.043 0.000 0.946 148 E CB 1.038 30.721 29.700 -0.028 0.000 0.928 148 E HN 0.424 nan 8.360 nan 0.000 0.494 149 A N 3.514 126.344 122.820 0.017 0.000 2.556 149 A HA 0.718 5.038 4.320 0.001 0.000 0.294 149 A C -0.989 176.542 177.584 -0.088 0.000 1.091 149 A CA -0.850 51.130 52.037 -0.095 0.000 0.704 149 A CB 1.830 20.579 19.000 -0.419 0.000 1.300 149 A HN 0.293 nan 8.150 nan 0.000 0.406 150 K N 1.500 121.835 120.400 -0.107 0.000 2.613 150 K HA 0.518 4.839 4.320 0.001 0.000 0.248 150 K C -1.870 174.660 176.600 -0.118 0.000 0.959 150 K CA -0.222 56.014 56.287 -0.085 0.000 0.855 150 K CB 1.626 34.086 32.500 -0.066 0.000 1.143 150 K HN 0.511 nan 8.250 nan 0.000 0.437 151 V N 4.914 124.758 119.914 -0.117 0.000 2.334 151 V HA 0.341 4.462 4.120 0.001 0.000 0.281 151 V C -0.093 175.895 176.094 -0.177 0.000 1.016 151 V CA -0.842 61.343 62.300 -0.191 0.000 0.832 151 V CB 1.370 33.063 31.823 -0.216 0.000 0.999 151 V HN 0.547 nan 8.190 nan 0.000 0.439 152 Q N 3.409 123.094 119.800 -0.192 0.000 2.290 152 Q HA 0.375 4.715 4.340 0.001 0.000 0.259 152 Q C -1.209 174.713 176.000 -0.129 0.000 0.941 152 Q CA -0.315 55.432 55.803 -0.095 0.000 0.912 152 Q CB 2.499 31.207 28.738 -0.050 0.000 1.244 152 Q HN 0.729 nan 8.270 nan 0.000 0.441 153 W N 2.334 123.638 121.300 0.007 0.000 2.376 153 W HA 0.333 4.993 4.660 0.001 0.000 0.322 153 W C 0.286 176.797 176.519 -0.013 0.000 1.160 153 W CA -0.381 56.974 57.345 0.016 0.000 1.218 153 W CB 1.134 30.619 29.460 0.041 0.000 1.205 153 W HN 0.180 nan 8.180 nan 0.000 0.559 154 K N 2.610 123.163 120.400 0.256 0.000 2.507 154 K HA 0.502 4.823 4.320 0.001 0.000 0.251 154 K C -1.512 175.094 176.600 0.010 0.000 0.943 154 K CA -0.966 55.371 56.287 0.082 0.000 0.794 154 K CB 2.403 34.910 32.500 0.012 0.000 1.188 154 K HN 0.136 nan 8.250 nan 0.000 0.428 155 V N 3.288 123.124 119.914 -0.129 0.000 2.350 155 V HA 0.112 4.232 4.120 0.001 0.000 0.285 155 V C -0.254 175.635 176.094 -0.341 0.000 1.014 155 V CA -0.599 61.464 62.300 -0.396 0.000 0.831 155 V CB 1.099 32.595 31.823 -0.545 0.000 1.000 155 V HN 0.857 nan 8.190 nan 0.000 0.433 156 D N 4.547 124.763 120.400 -0.308 0.000 2.689 156 D HA -0.214 4.427 4.640 0.001 0.000 0.237 156 D C 1.121 177.361 176.300 -0.101 0.000 1.148 156 D CA 1.186 55.090 54.000 -0.161 0.000 0.656 156 D CB -0.809 39.957 40.800 -0.056 0.000 1.050 156 D HN 0.876 nan 8.370 nan 0.000 0.426 157 N N -2.471 116.170 118.700 -0.098 0.000 2.936 157 N HA -0.254 4.487 4.740 0.001 0.000 0.236 157 N C 0.032 175.513 175.510 -0.048 0.000 0.930 157 N CA 1.415 54.429 53.050 -0.061 0.000 0.966 157 N CB -0.891 37.568 38.487 -0.046 0.000 1.090 157 N HN 0.548 nan 8.380 nan 0.000 0.592 158 A N 1.110 123.892 122.820 -0.064 0.000 2.309 158 A HA 0.496 4.816 4.320 0.001 0.000 0.290 158 A C 0.375 177.940 177.584 -0.031 0.000 1.206 158 A CA -0.388 51.621 52.037 -0.046 0.000 0.850 158 A CB 0.621 19.586 19.000 -0.057 0.000 1.118 158 A HN 0.291 nan 8.150 nan 0.000 0.523 159 L N 2.761 123.980 121.223 -0.006 0.000 2.499 159 L HA 0.142 4.483 4.340 0.001 0.000 0.273 159 L C 0.213 177.103 176.870 0.033 0.000 1.195 159 L CA 0.768 55.622 54.840 0.023 0.000 0.882 159 L CB 0.215 42.286 42.059 0.019 0.000 1.133 159 L HN 0.691 nan 8.230 nan 0.000 0.483 160 Q N 3.220 123.067 119.800 0.077 0.000 2.221 160 Q HA 0.572 4.912 4.340 0.001 0.000 0.242 160 Q C -0.524 175.524 176.000 0.080 0.000 0.940 160 Q CA -0.267 55.578 55.803 0.070 0.000 0.896 160 Q CB 1.661 30.455 28.738 0.093 0.000 1.226 160 Q HN 0.754 nan 8.270 nan 0.000 0.463 161 S N -1.443 114.288 115.700 0.051 0.000 2.543 161 S HA 0.535 5.005 4.470 0.001 0.000 0.273 161 S C 0.335 174.955 174.600 0.033 0.000 1.152 161 S CA 0.478 58.709 58.200 0.051 0.000 0.910 161 S CB 1.157 64.380 63.200 0.039 0.000 1.105 161 S HN 0.932 nan 8.310 nan 0.000 0.465 162 G N 3.754 112.576 108.800 0.037 0.000 2.245 162 G HA2 -0.306 3.655 3.960 0.001 0.000 0.264 162 G HA3 -0.306 3.655 3.960 0.001 0.000 0.264 162 G C 0.390 175.297 174.900 0.010 0.000 0.985 162 G CA 0.697 45.811 45.100 0.024 0.000 0.625 162 G HN 1.514 nan 8.290 nan 0.000 0.536 163 N N 0.384 119.082 118.700 -0.003 0.000 2.273 163 N HA 0.334 5.075 4.740 0.001 0.000 0.231 163 N C 0.293 175.758 175.510 -0.075 0.000 1.134 163 N CA 0.766 53.794 53.050 -0.037 0.000 0.856 163 N CB 0.239 38.696 38.487 -0.050 0.000 1.068 163 N HN 0.986 nan 8.380 nan 0.000 0.510 164 S N -1.147 114.537 115.700 -0.026 0.000 2.595 164 S HA 0.573 5.044 4.470 0.001 0.000 0.281 164 S C -0.916 173.718 174.600 0.056 0.000 1.117 164 S CA -0.781 57.409 58.200 -0.016 0.000 0.873 164 S CB 2.522 65.740 63.200 0.029 0.000 1.108 164 S HN 0.132 nan 8.310 nan 0.000 0.477 165 Q N 0.623 120.467 119.800 0.073 0.000 2.347 165 Q HA 0.446 4.786 4.340 0.001 0.000 0.271 165 Q C -1.336 174.735 176.000 0.117 0.000 1.064 165 Q CA -0.542 55.308 55.803 0.079 0.000 0.800 165 Q CB 2.518 31.284 28.738 0.046 0.000 1.304 165 Q HN 0.875 nan 8.270 nan 0.000 0.438 166 E N 0.698 120.965 120.200 0.112 0.000 2.256 166 E HA 0.685 5.036 4.350 0.001 0.000 0.267 166 E C -1.316 175.343 176.600 0.099 0.000 0.892 166 E CA -0.683 55.792 56.400 0.124 0.000 0.775 166 E CB 2.315 32.094 29.700 0.131 0.000 1.207 166 E HN 0.295 nan 8.360 nan 0.000 0.420 167 S N 1.474 117.238 115.700 0.106 0.000 2.542 167 S HA 0.548 5.019 4.470 0.001 0.000 0.293 167 S C -1.610 173.058 174.600 0.114 0.000 1.089 167 S CA -0.689 57.566 58.200 0.093 0.000 0.961 167 S CB 1.831 65.079 63.200 0.079 0.000 1.062 167 S HN 0.458 nan 8.310 nan 0.000 0.483 168 V N 4.047 124.024 119.914 0.106 0.000 2.709 168 V HA 0.751 4.871 4.120 0.001 0.000 0.308 168 V C -0.010 176.156 176.094 0.120 0.000 1.062 168 V CA -0.371 62.007 62.300 0.129 0.000 0.901 168 V CB 2.084 33.975 31.823 0.113 0.000 1.003 168 V HN 1.094 nan 8.190 nan 0.000 0.425 169 T N 2.900 117.534 114.554 0.134 0.000 2.874 169 T HA 0.547 4.897 4.350 0.001 0.000 0.281 169 T C -0.104 174.698 174.700 0.170 0.000 0.994 169 T CA -0.645 61.523 62.100 0.114 0.000 1.015 169 T CB 1.088 69.999 68.868 0.070 0.000 1.028 169 T HN 0.657 nan 8.240 nan 0.000 0.523 170 E N 0.961 121.227 120.200 0.110 0.000 2.390 170 E HA 0.097 4.447 4.350 0.001 0.000 0.261 170 E C 0.250 176.835 176.600 -0.027 0.000 1.076 170 E CA -0.270 56.196 56.400 0.111 0.000 0.905 170 E CB 0.480 30.215 29.700 0.059 0.000 0.984 170 E HN 0.728 nan 8.360 nan 0.000 0.427 171 Q N 1.342 121.032 119.800 -0.184 0.000 2.304 171 Q HA -0.144 4.196 4.340 0.001 0.000 0.315 171 Q C -0.464 175.373 176.000 -0.271 0.000 1.075 171 Q CA 0.477 55.941 55.803 -0.564 0.000 0.988 171 Q CB 0.339 28.784 28.738 -0.490 0.000 1.146 171 Q HN 0.366 nan 8.270 nan 0.000 0.383 172 D N 1.085 121.324 120.400 -0.269 0.000 2.414 172 D HA -0.023 4.617 4.640 0.001 0.000 0.242 172 D C 0.733 176.958 176.300 -0.124 0.000 1.129 172 D CA 0.593 54.503 54.000 -0.150 0.000 0.885 172 D CB 0.903 41.627 40.800 -0.127 0.000 1.198 172 D HN 0.575 nan 8.370 nan 0.000 0.437 173 S N 2.912 118.564 115.700 -0.080 0.000 2.368 173 S HA -0.178 4.293 4.470 0.001 0.000 0.224 173 S C 1.648 176.211 174.600 -0.063 0.000 1.029 173 S CA 0.725 58.889 58.200 -0.062 0.000 0.988 173 S CB -0.143 63.033 63.200 -0.039 0.000 0.838 173 S HN 0.424 nan 8.310 nan 0.000 0.462 174 K N 1.896 122.260 120.400 -0.059 0.000 1.980 174 K HA -0.037 4.284 4.320 0.001 0.000 0.208 174 K C 1.568 178.128 176.600 -0.067 0.000 1.043 174 K CA 1.624 57.879 56.287 -0.053 0.000 0.938 174 K CB -0.246 32.230 32.500 -0.040 0.000 0.724 174 K HN 0.608 nan 8.250 nan 0.000 0.438 175 D N -1.548 118.805 120.400 -0.078 0.000 2.349 175 D HA 0.107 4.748 4.640 0.001 0.000 0.214 175 D C -0.258 175.959 176.300 -0.139 0.000 1.063 175 D CA 0.054 54.000 54.000 -0.090 0.000 0.847 175 D CB 0.508 41.269 40.800 -0.064 0.000 0.933 175 D HN -0.017 nan 8.370 nan 0.000 0.513 176 S N -1.111 114.489 115.700 -0.167 0.000 3.270 176 S HA -0.219 4.251 4.470 0.001 0.000 0.293 176 S C 0.739 175.157 174.600 -0.303 0.000 1.278 176 S CA 1.184 59.241 58.200 -0.239 0.000 1.038 176 S CB -2.427 60.624 63.200 -0.248 0.000 1.218 176 S HN 0.845 nan 8.310 nan 0.000 0.659 177 T N -1.423 112.982 114.554 -0.250 0.000 2.852 177 T HA 0.719 5.070 4.350 0.001 0.000 0.281 177 T C -0.228 174.197 174.700 -0.458 0.000 0.993 177 T CA -0.449 61.519 62.100 -0.220 0.000 0.933 177 T CB 0.773 69.577 68.868 -0.107 0.000 1.187 177 T HN 0.190 nan 8.240 nan 0.000 0.559 178 Y N -1.321 118.744 120.300 -0.393 0.000 2.576 178 Y HA 0.653 5.203 4.550 0.001 0.000 0.346 178 Y C 0.221 175.711 175.900 -0.683 0.000 1.018 178 Y CA -0.920 56.862 58.100 -0.530 0.000 1.050 178 Y CB 2.754 40.788 38.460 -0.709 0.000 1.280 178 Y HN 0.764 nan 8.280 nan 0.000 0.474 179 S N 1.811 117.448 115.700 -0.105 0.000 2.570 179 S HA 0.786 5.256 4.470 0.001 0.000 0.286 179 S C -1.800 172.968 174.600 0.280 0.000 1.099 179 S CA -0.759 57.520 58.200 0.132 0.000 0.913 179 S CB 1.949 65.222 63.200 0.122 0.000 1.085 179 S HN 0.580 nan 8.310 nan 0.000 0.480 180 L N 1.995 123.459 121.223 0.400 0.000 2.466 180 L HA 0.795 5.135 4.340 0.001 0.000 0.258 180 L C -1.131 175.874 176.870 0.225 0.000 0.973 180 L CA -0.286 54.734 54.840 0.300 0.000 0.826 180 L CB 2.059 44.327 42.059 0.348 0.000 1.372 180 L HN 0.761 nan 8.230 nan 0.000 0.409 181 S N 1.844 117.654 115.700 0.183 0.000 2.502 181 S HA 0.697 5.167 4.470 0.001 0.000 0.304 181 S C -0.827 173.889 174.600 0.194 0.000 1.097 181 S CA -0.549 57.762 58.200 0.186 0.000 1.045 181 S CB 1.781 65.070 63.200 0.150 0.000 1.019 181 S HN 0.665 nan 8.310 nan 0.000 0.481 182 S N 2.411 118.267 115.700 0.259 0.000 2.596 182 S HA 0.614 5.085 4.470 0.001 0.000 0.318 182 S C -0.745 174.145 174.600 0.484 0.000 1.097 182 S CA -0.455 57.956 58.200 0.351 0.000 1.080 182 S CB 0.758 64.188 63.200 0.383 0.000 0.991 182 S HN 0.815 nan 8.310 nan 0.000 0.471 183 T N 5.412 120.137 114.554 0.285 0.000 2.767 183 T HA 0.442 4.792 4.350 0.001 0.000 0.284 183 T C -0.552 174.093 174.700 -0.092 0.000 0.973 183 T CA -0.406 61.774 62.100 0.134 0.000 0.996 183 T CB 0.949 69.850 68.868 0.054 0.000 0.927 183 T HN 0.564 nan 8.240 nan 0.000 0.456 184 L N 4.524 125.475 121.223 -0.453 0.000 2.272 184 L HA 0.573 4.914 4.340 0.001 0.000 0.289 184 L C -0.104 176.529 176.870 -0.395 0.000 1.032 184 L CA 0.038 54.438 54.840 -0.733 0.000 0.810 184 L CB 0.883 41.992 42.059 -1.582 0.000 1.205 184 L HN 0.687 nan 8.230 nan 0.000 0.422 185 T N 5.053 119.459 114.554 -0.246 0.000 2.823 185 T HA 0.804 5.154 4.350 0.001 0.000 0.279 185 T C -0.408 174.227 174.700 -0.109 0.000 0.998 185 T CA -0.664 61.340 62.100 -0.160 0.000 0.994 185 T CB 1.357 70.162 68.868 -0.104 0.000 0.960 185 T HN 0.507 nan 8.240 nan 0.000 0.448 186 L N 0.953 122.128 121.223 -0.080 0.000 2.479 186 L HA 0.653 4.993 4.340 0.001 0.000 0.255 186 L C 0.238 177.113 176.870 0.009 0.000 1.026 186 L CA -1.362 53.477 54.840 -0.003 0.000 0.842 186 L CB 2.186 44.293 42.059 0.080 0.000 1.444 186 L HN 0.795 nan 8.230 nan 0.000 0.409 187 S N -0.685 115.044 115.700 0.049 0.000 2.603 187 S HA 0.202 4.672 4.470 0.001 0.000 0.268 187 S C 0.779 175.438 174.600 0.098 0.000 1.317 187 S CA -0.430 57.799 58.200 0.048 0.000 1.012 187 S CB 1.493 64.722 63.200 0.049 0.000 0.926 187 S HN 0.800 nan 8.310 nan 0.000 0.539 188 K N 1.156 121.605 120.400 0.081 0.000 2.063 188 K HA -0.171 4.149 4.320 0.001 0.000 0.208 188 K C 2.188 178.897 176.600 0.181 0.000 1.048 188 K CA 1.454 57.824 56.287 0.139 0.000 0.928 188 K CB -0.932 31.618 32.500 0.084 0.000 0.713 188 K HN 0.786 nan 8.250 nan 0.000 0.442 189 A N 1.863 124.753 122.820 0.116 0.000 1.851 189 A HA -0.223 4.098 4.320 0.001 0.000 0.216 189 A C 1.811 179.465 177.584 0.117 0.000 1.195 189 A CA 2.144 54.238 52.037 0.095 0.000 0.622 189 A CB -0.798 18.239 19.000 0.062 0.000 0.831 189 A HN 0.425 nan 8.150 nan 0.000 0.444 190 D N -1.860 118.624 120.400 0.140 0.000 2.149 190 D HA -0.162 4.479 4.640 0.001 0.000 0.198 190 D C 1.673 178.150 176.300 0.296 0.000 0.990 190 D CA 1.586 55.698 54.000 0.187 0.000 0.839 190 D CB -0.418 40.486 40.800 0.173 0.000 0.948 190 D HN 0.601 nan 8.370 nan 0.000 0.460 191 Y N 1.673 122.076 120.300 0.171 0.000 2.145 191 Y HA -0.149 4.402 4.550 0.001 0.000 0.286 191 Y C 1.820 177.882 175.900 0.270 0.000 1.145 191 Y CA 1.534 59.768 58.100 0.223 0.000 1.148 191 Y CB -0.168 38.330 38.460 0.063 0.000 0.981 191 Y HN -0.081 nan 8.280 nan 0.000 0.507 192 E N -0.211 120.021 120.200 0.053 0.000 2.511 192 E HA -0.075 4.276 4.350 0.001 0.000 0.196 192 E C 1.483 178.053 176.600 -0.050 0.000 1.066 192 E CA 0.163 56.533 56.400 -0.050 0.000 0.871 192 E CB 0.008 29.735 29.700 0.044 0.000 0.863 192 E HN 0.344 nan 8.360 nan 0.000 0.520 193 K N -0.528 119.856 120.400 -0.027 0.000 2.404 193 K HA 0.075 4.396 4.320 0.001 0.000 0.194 193 K C -0.444 175.888 176.600 -0.446 0.000 1.023 193 K CA 0.227 56.404 56.287 -0.184 0.000 1.094 193 K CB 0.324 32.725 32.500 -0.164 0.000 0.841 193 K HN 0.111 nan 8.250 nan 0.000 0.523 194 H N -1.981 117.033 119.070 -0.093 0.000 2.946 194 H HA 0.242 4.799 4.556 0.001 0.000 0.365 194 H C 0.089 175.280 175.328 -0.228 0.000 1.197 194 H CA -0.800 55.133 56.048 -0.192 0.000 1.131 194 H CB 2.012 31.582 29.762 -0.321 0.000 1.849 194 H HN -0.260 nan 8.280 nan 0.000 0.555 195 K N 0.240 120.563 120.400 -0.128 0.000 2.183 195 K HA 0.195 4.515 4.320 0.001 0.000 0.218 195 K C -0.266 176.198 176.600 -0.227 0.000 1.025 195 K CA 0.439 56.648 56.287 -0.131 0.000 0.944 195 K CB 0.478 32.924 32.500 -0.089 0.000 0.936 195 K HN 0.324 nan 8.250 nan 0.000 0.460 196 V N 1.371 121.110 119.914 -0.292 0.000 2.498 196 V HA 0.244 4.364 4.120 0.001 0.000 0.279 196 V C -0.891 174.876 176.094 -0.545 0.000 1.048 196 V CA -0.583 61.527 62.300 -0.316 0.000 0.967 196 V CB 0.351 32.064 31.823 -0.184 0.000 0.988 196 V HN 0.162 nan 8.190 nan 0.000 0.473 197 Y N 2.454 122.518 120.300 -0.395 0.000 2.326 197 Y HA 0.765 5.316 4.550 0.001 0.000 0.331 197 Y C 0.301 176.116 175.900 -0.142 0.000 0.962 197 Y CA -0.282 57.645 58.100 -0.288 0.000 1.167 197 Y CB 2.039 40.174 38.460 -0.543 0.000 1.148 197 Y HN 0.984 nan 8.280 nan 0.000 0.463 198 A N 1.995 124.918 122.820 0.171 0.000 2.475 198 A HA 0.800 5.121 4.320 0.001 0.000 0.301 198 A C -1.139 176.457 177.584 0.021 0.000 1.059 198 A CA -0.769 51.320 52.037 0.088 0.000 0.710 198 A CB 0.647 19.640 19.000 -0.010 0.000 1.288 198 A HN 0.935 nan 8.150 nan 0.000 0.408 199 c N 0.704 119.151 118.600 -0.255 0.000 2.364 199 c HA 0.820 5.391 4.570 0.001 0.000 0.324 199 c C -0.394 173.478 174.090 -0.363 0.000 1.234 199 c CA -0.618 55.332 56.329 -0.631 0.000 1.417 199 c CB 0.299 42.031 42.510 -1.296 0.000 2.101 199 c HN 0.980 nan 8.230 nan 0.000 0.466 200 E N 2.892 122.916 120.200 -0.293 0.000 2.092 200 E HA 0.573 4.923 4.350 0.001 0.000 0.271 200 E C -0.933 175.547 176.600 -0.201 0.000 0.919 200 E CA -0.371 55.912 56.400 -0.195 0.000 0.760 200 E CB 1.287 30.909 29.700 -0.129 0.000 1.106 200 E HN 0.724 nan 8.360 nan 0.000 0.408 201 V N 3.937 123.738 119.914 -0.189 0.000 2.481 201 V HA 0.349 4.470 4.120 0.001 0.000 0.286 201 V C 0.265 176.285 176.094 -0.124 0.000 1.042 201 V CA -0.395 61.798 62.300 -0.178 0.000 0.928 201 V CB 1.565 33.268 31.823 -0.201 0.000 0.986 201 V HN 0.823 nan 8.190 nan 0.000 0.462 202 T N 1.877 116.368 114.554 -0.104 0.000 2.963 202 T HA 0.527 4.878 4.350 0.001 0.000 0.328 202 T C -0.948 173.725 174.700 -0.046 0.000 1.048 202 T CA -0.582 61.476 62.100 -0.070 0.000 1.033 202 T CB 0.404 69.231 68.868 -0.069 0.000 1.010 202 T HN 0.853 nan 8.240 nan 0.000 0.469 203 H N 2.494 121.485 119.070 -0.131 0.000 2.622 203 H HA 0.397 4.953 4.556 0.001 0.000 0.363 203 H C 1.323 176.615 175.328 -0.061 0.000 1.151 203 H CA -0.566 55.406 56.048 -0.126 0.000 1.184 203 H CB 2.404 32.056 29.762 -0.185 0.000 1.643 203 H HN 0.675 nan 8.280 nan 0.000 0.531 204 Q N 2.425 121.726 119.800 -0.832 0.000 2.449 204 Q HA -0.064 4.277 4.340 0.001 0.000 0.214 204 Q C 0.920 176.753 176.000 -0.279 0.000 0.986 204 Q CA 1.945 57.453 55.803 -0.491 0.000 0.893 204 Q CB -0.143 28.332 28.738 -0.439 0.000 0.940 204 Q HN 0.784 nan 8.270 nan 0.000 0.477 205 G N 0.148 108.865 108.800 -0.139 0.000 2.986 205 G HA2 0.224 4.185 3.960 0.001 0.000 0.213 205 G HA3 0.224 4.185 3.960 0.001 0.000 0.213 205 G C 0.099 175.077 174.900 0.131 0.000 1.156 205 G CA -0.405 44.806 45.100 0.184 0.000 0.763 205 G HN 0.217 nan 8.290 nan 0.000 0.547 206 L N 1.304 122.578 121.223 0.085 0.000 2.325 206 L HA 0.238 4.579 4.340 0.001 0.000 0.279 206 L C 1.638 178.509 176.870 0.002 0.000 1.054 206 L CA -0.654 54.208 54.840 0.037 0.000 0.804 206 L CB 1.898 43.968 42.059 0.018 0.000 1.200 206 L HN 0.108 nan 8.230 nan 0.000 0.436 207 S N 0.544 116.243 115.700 -0.002 0.000 2.368 207 S HA -0.070 4.400 4.470 0.001 0.000 0.224 207 S C 0.681 175.270 174.600 -0.019 0.000 1.029 207 S CA 0.730 58.925 58.200 -0.009 0.000 0.988 207 S CB -0.202 62.993 63.200 -0.007 0.000 0.838 207 S HN 0.758 nan 8.310 nan 0.000 0.462 208 S N 0.259 115.945 115.700 -0.023 0.000 2.541 208 S HA 0.604 5.075 4.470 0.001 0.000 0.271 208 S C -3.539 171.039 174.600 -0.037 0.000 1.133 208 S CA -1.810 56.372 58.200 -0.030 0.000 0.876 208 S CB 1.137 64.321 63.200 -0.028 0.000 1.105 208 S HN -0.092 nan 8.310 nan 0.000 0.470 209 P HA 0.105 nan 4.420 nan 0.000 0.261 209 P C -0.839 176.423 177.300 -0.063 0.000 1.165 209 P CA -0.020 63.046 63.100 -0.057 0.000 0.759 209 P CB 0.203 31.867 31.700 -0.060 0.000 0.772 210 V N 3.358 123.225 119.914 -0.077 0.000 2.472 210 V HA 0.531 4.652 4.120 0.001 0.000 0.290 210 V C 0.647 176.676 176.094 -0.109 0.000 1.037 210 V CA -0.197 62.050 62.300 -0.087 0.000 0.908 210 V CB 1.644 33.410 31.823 -0.096 0.000 0.985 210 V HN 0.661 nan 8.190 nan 0.000 0.454 211 T N 3.655 118.149 114.554 -0.100 0.000 2.893 211 T HA 0.649 5.000 4.350 0.001 0.000 0.291 211 T C -0.830 173.811 174.700 -0.099 0.000 1.028 211 T CA -0.820 61.214 62.100 -0.110 0.000 0.995 211 T CB 1.797 70.612 68.868 -0.089 0.000 1.051 211 T HN 0.469 nan 8.240 nan 0.000 0.470 212 K N 2.118 122.456 120.400 -0.103 0.000 2.375 212 K HA 0.791 5.112 4.320 0.001 0.000 0.249 212 K C -0.805 175.795 176.600 -0.001 0.000 0.942 212 K CA -0.695 55.554 56.287 -0.063 0.000 0.806 212 K CB 2.138 34.583 32.500 -0.092 0.000 1.227 212 K HN 0.986 nan 8.250 nan 0.000 0.430 213 S N 0.394 116.128 115.700 0.058 0.000 2.643 213 S HA 0.792 5.263 4.470 0.001 0.000 0.270 213 S C -1.045 173.687 174.600 0.219 0.000 1.166 213 S CA -1.031 57.230 58.200 0.102 0.000 0.815 213 S CB 1.215 64.418 63.200 0.006 0.000 1.139 213 S HN 0.537 nan 8.310 nan 0.000 0.472 214 F N -0.611 119.421 119.950 0.137 0.000 2.711 214 F HA 0.734 5.262 4.527 0.001 0.000 0.313 214 F C -0.201 175.700 175.800 0.169 0.000 1.141 214 F CA -1.048 57.031 58.000 0.133 0.000 0.941 214 F CB 0.426 39.510 39.000 0.140 0.000 1.349 214 F HN 0.461 nan 8.300 nan 0.000 0.464 215 N N 0.090 118.992 118.700 0.336 0.000 2.476 215 N HA 0.096 4.837 4.740 0.001 0.000 0.234 215 N C 0.003 175.703 175.510 0.317 0.000 1.035 215 N CA 0.143 53.308 53.050 0.192 0.000 1.194 215 N CB -0.440 38.129 38.487 0.137 0.000 1.542 215 N HN 0.668 nan 8.380 nan 0.000 0.628 216 R N 1.882 122.565 120.500 0.306 0.000 1.113 216 R HA -0.130 4.210 4.340 0.001 0.000 0.163 216 R C 0.263 176.720 176.300 0.262 0.000 0.406 216 R CA 0.350 56.603 56.100 0.256 0.000 0.256 216 R CB -1.364 29.080 30.300 0.240 0.000 1.720 216 R HN 0.366 nan 8.270 nan 0.000 0.587 217 G N 0.000 108.879 108.800 0.131 0.000 5.446 217 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 217 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 217 G CA 0.000 45.038 45.100 -0.103 0.000 0.502 217 G HN 0.000 nan 8.290 nan 0.000 0.925