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 3m4o_1_C DATA FIRST_RESID 3 DATA SEQUENCE EEGPQVKIRE ASKDNVDFIL SNVDLAMANS LRRVMIAEIP TLAIDSVEVE DATA SEQUENCE TNTTVLADEF IAHRLGLIPL QSMDIEQLEY SRDCFCEDHC DKCSVVLTLQ DATA SEQUENCE AFGESESTTN VYSKDLVIVS NLMGRNIGHP IIQDKEGNGV LICKLRKGQE DATA SEQUENCE LKLTCVAKKG IAKEHAKWGP AAAIEFEYDP WNKLKHTDYW YEQDSAKEWP DATA SEQUENCE QSKNCEYEDP PNEGDPFDYK AQADTFYMNV ESVGSIPVDQ VVVRGIDTLQ DATA SEQUENCE KKVASILLAL TQMDQD 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 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.594 176.600 -0.011 0.000 1.382 3 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 3 E CB 0.000 29.690 29.700 -0.016 0.000 0.812 4 E N -0.329 119.866 120.200 -0.009 0.000 2.015 4 E HA 0.118 4.469 4.350 0.003 0.000 0.191 4 E C 1.158 177.756 176.600 -0.004 0.000 0.991 4 E CA 1.299 57.695 56.400 -0.006 0.000 0.802 4 E CB -0.404 29.293 29.700 -0.005 0.000 0.759 4 E HN 0.359 nan 8.360 nan 0.000 0.447 5 G N 0.678 109.475 108.800 -0.004 0.000 3.365 5 G HA2 0.308 4.270 3.960 0.003 0.000 0.185 5 G HA3 0.308 4.270 3.960 0.003 0.000 0.185 5 G C -2.142 172.760 174.900 0.003 0.000 1.565 5 G CA -0.656 44.444 45.100 0.000 0.000 0.984 5 G HN 0.133 nan 8.290 nan 0.000 0.604 6 P HA 0.047 nan 4.420 nan 0.000 0.265 6 P C -0.928 176.375 177.300 0.004 0.000 1.167 6 P CA 0.788 63.895 63.100 0.013 0.000 0.760 6 P CB 0.351 32.055 31.700 0.007 0.000 0.783 7 Q N 1.781 121.588 119.800 0.012 0.000 2.558 7 Q HA 0.272 4.614 4.340 0.003 0.000 0.252 7 Q C -0.712 175.286 176.000 -0.002 0.000 1.015 7 Q CA -0.687 55.115 55.803 -0.003 0.000 0.720 7 Q CB 1.107 29.842 28.738 -0.005 0.000 1.215 7 Q HN 0.160 nan 8.270 nan 0.000 0.500 8 V N 2.417 122.315 119.914 -0.026 0.000 2.521 8 V HA 0.161 4.282 4.120 0.003 0.000 0.286 8 V C 0.368 176.439 176.094 -0.038 0.000 1.034 8 V CA -0.048 62.226 62.300 -0.043 0.000 1.045 8 V CB 0.479 32.199 31.823 -0.172 0.000 0.974 8 V HN 0.436 nan 8.190 nan 0.000 0.480 9 K N 5.268 125.670 120.400 0.003 0.000 2.527 9 K HA 0.474 4.796 4.320 0.003 0.000 0.240 9 K C -0.664 175.959 176.600 0.039 0.000 0.989 9 K CA -0.475 55.807 56.287 -0.008 0.000 0.985 9 K CB 1.001 33.481 32.500 -0.034 0.000 1.221 9 K HN 0.464 nan 8.250 nan 0.000 0.458 10 I N 3.929 124.509 120.570 0.016 0.000 2.683 10 I HA -0.046 4.125 4.170 0.003 0.000 0.286 10 I C 1.466 177.614 176.117 0.051 0.000 1.175 10 I CA 0.724 62.064 61.300 0.066 0.000 1.429 10 I CB 0.434 38.443 38.000 0.016 0.000 1.371 10 I HN 0.741 nan 8.210 nan 0.000 0.569 11 R N 3.380 123.929 120.500 0.081 0.000 2.513 11 R HA 0.376 4.718 4.340 0.003 0.000 0.245 11 R C -0.064 176.270 176.300 0.057 0.000 0.908 11 R CA -0.195 55.928 56.100 0.039 0.000 1.023 11 R CB 1.071 31.374 30.300 0.004 0.000 1.338 11 R HN 0.516 nan 8.270 nan 0.000 0.575 12 E N 0.938 121.188 120.200 0.085 0.000 2.291 12 E HA 0.534 4.885 4.350 0.003 0.000 0.276 12 E C -1.809 174.840 176.600 0.083 0.000 0.896 12 E CA -0.546 55.899 56.400 0.075 0.000 0.774 12 E CB 2.384 32.131 29.700 0.078 0.000 1.227 12 E HN 0.320 nan 8.360 nan 0.000 0.413 13 A N 1.909 124.766 122.820 0.062 0.000 2.398 13 A HA 0.752 5.073 4.320 0.003 0.000 0.301 13 A C -0.385 177.226 177.584 0.045 0.000 1.041 13 A CA -0.482 51.591 52.037 0.060 0.000 0.711 13 A CB 1.232 20.261 19.000 0.048 0.000 1.240 13 A HN 0.565 nan 8.150 nan 0.000 0.420 14 S N 1.524 117.252 115.700 0.047 0.000 2.900 14 S HA 0.511 4.983 4.470 0.003 0.000 0.320 14 S C 0.530 175.150 174.600 0.034 0.000 1.130 14 S CA -0.658 57.564 58.200 0.036 0.000 0.863 14 S CB 0.919 64.140 63.200 0.035 0.000 1.295 14 S HN 0.576 nan 8.310 nan 0.000 0.596 15 K N 0.350 120.766 120.400 0.027 0.000 2.217 15 K HA 0.036 4.358 4.320 0.003 0.000 0.202 15 K C -0.087 176.531 176.600 0.030 0.000 1.051 15 K CA 1.635 57.937 56.287 0.024 0.000 0.952 15 K CB -0.311 32.199 32.500 0.017 0.000 0.736 15 K HN 0.568 nan 8.250 nan 0.000 0.453 16 D N -0.892 119.528 120.400 0.035 0.000 2.514 16 D HA 0.087 4.728 4.640 0.003 0.000 0.225 16 D C -0.498 175.831 176.300 0.050 0.000 1.159 16 D CA -0.163 53.860 54.000 0.039 0.000 0.823 16 D CB 0.519 41.338 40.800 0.031 0.000 1.097 16 D HN -0.020 nan 8.370 nan 0.000 0.519 17 N N 0.982 119.716 118.700 0.057 0.000 2.410 17 N HA 0.307 5.049 4.740 0.003 0.000 0.287 17 N C -1.214 174.354 175.510 0.096 0.000 1.044 17 N CA -0.362 52.730 53.050 0.069 0.000 0.881 17 N CB 2.908 41.428 38.487 0.056 0.000 1.405 17 N HN -0.193 nan 8.380 nan 0.000 0.490 18 V N 0.083 120.082 119.914 0.142 0.000 2.334 18 V HA 0.337 4.459 4.120 0.003 0.000 0.281 18 V C -0.214 176.029 176.094 0.249 0.000 1.016 18 V CA -0.817 61.619 62.300 0.225 0.000 0.832 18 V CB 1.381 33.401 31.823 0.328 0.000 0.999 18 V HN 0.450 nan 8.190 nan 0.000 0.439 19 D N 5.587 126.100 120.400 0.189 0.000 2.412 19 D HA 0.577 5.218 4.640 0.003 0.000 0.224 19 D C -0.805 175.605 176.300 0.184 0.000 1.093 19 D CA -0.205 53.858 54.000 0.104 0.000 0.850 19 D CB 0.702 41.555 40.800 0.089 0.000 1.046 19 D HN 0.509 nan 8.370 nan 0.000 0.507 20 F N 2.922 122.901 119.950 0.048 0.000 2.561 20 F HA 0.510 5.038 4.527 0.003 0.000 0.313 20 F C -0.456 175.330 175.800 -0.024 0.000 1.126 20 F CA -1.427 56.579 58.000 0.011 0.000 0.918 20 F CB 0.676 39.677 39.000 0.001 0.000 1.199 20 F HN -0.044 nan 8.300 nan 0.000 0.444 21 I N 4.234 124.853 120.570 0.081 0.000 2.775 21 I HA 0.066 4.238 4.170 0.003 0.000 0.290 21 I C -0.230 175.944 176.117 0.095 0.000 1.203 21 I CA 0.093 61.323 61.300 -0.116 0.000 1.433 21 I CB 0.912 38.801 38.000 -0.185 0.000 1.354 21 I HN 0.776 nan 8.210 nan 0.000 0.579 22 L N 6.163 127.421 121.223 0.058 0.000 2.343 22 L HA 0.338 4.680 4.340 0.003 0.000 0.278 22 L C -0.122 176.813 176.870 0.109 0.000 0.996 22 L CA -0.127 54.811 54.840 0.163 0.000 0.831 22 L CB 1.278 43.490 42.059 0.256 0.000 1.232 22 L HN 0.673 nan 8.230 nan 0.000 0.413 23 S N 2.745 118.481 115.700 0.060 0.000 2.654 23 S HA 0.287 4.759 4.470 0.003 0.000 0.283 23 S C 0.060 174.707 174.600 0.077 0.000 1.180 23 S CA -0.604 57.622 58.200 0.042 0.000 1.021 23 S CB 1.290 64.488 63.200 -0.002 0.000 1.018 23 S HN 0.771 nan 8.310 nan 0.000 0.532 24 N N 0.345 119.092 118.700 0.079 0.000 2.614 24 N HA -0.168 4.574 4.740 0.003 0.000 0.276 24 N C -0.782 174.784 175.510 0.093 0.000 1.119 24 N CA 0.758 53.855 53.050 0.077 0.000 0.742 24 N CB -1.489 37.022 38.487 0.039 0.000 0.900 24 N HN 0.678 nan 8.380 nan 0.000 0.549 25 V N -1.678 118.333 119.914 0.162 0.000 3.147 25 V HA 0.602 4.724 4.120 0.003 0.000 0.306 25 V C 0.226 176.396 176.094 0.126 0.000 1.209 25 V CA -1.289 61.066 62.300 0.091 0.000 1.023 25 V CB 1.834 33.645 31.823 -0.019 0.000 1.059 25 V HN 0.164 nan 8.190 nan 0.000 0.435 26 D N 0.579 120.991 120.400 0.020 0.000 2.423 26 D HA 0.209 4.851 4.640 0.003 0.000 0.238 26 D C 0.827 177.039 176.300 -0.147 0.000 1.142 26 D CA 0.240 54.243 54.000 0.004 0.000 0.884 26 D CB 1.413 42.203 40.800 -0.017 0.000 1.199 26 D HN 0.733 nan 8.370 nan 0.000 0.438 27 L N 3.498 124.690 121.223 -0.053 0.000 1.989 27 L HA -0.186 4.156 4.340 0.003 0.000 0.211 27 L C 2.041 178.801 176.870 -0.184 0.000 1.071 27 L CA 2.297 57.003 54.840 -0.223 0.000 0.749 27 L CB -0.559 41.490 42.059 -0.016 0.000 0.890 27 L HN 0.524 nan 8.230 nan 0.000 0.431 28 A N -0.551 122.224 122.820 -0.076 0.000 1.985 28 A HA -0.361 3.961 4.320 0.003 0.000 0.223 28 A C 2.406 179.947 177.584 -0.072 0.000 1.189 28 A CA 2.809 54.816 52.037 -0.050 0.000 0.658 28 A CB -0.802 18.186 19.000 -0.020 0.000 0.820 28 A HN 0.694 nan 8.150 nan 0.000 0.464 29 M N -1.418 118.118 119.600 -0.107 0.000 2.299 29 M HA 0.117 4.599 4.480 0.003 0.000 0.264 29 M C 2.321 178.544 176.300 -0.127 0.000 1.095 29 M CA 1.191 56.434 55.300 -0.095 0.000 1.165 29 M CB -0.139 32.415 32.600 -0.078 0.000 1.349 29 M HN 0.399 nan 8.290 nan 0.000 0.446 30 A N 0.884 123.534 122.820 -0.283 0.000 1.948 30 A HA -0.263 4.059 4.320 0.003 0.000 0.220 30 A C 1.713 179.301 177.584 0.005 0.000 1.177 30 A CA 2.463 54.306 52.037 -0.323 0.000 0.636 30 A CB -1.212 17.098 19.000 -1.149 0.000 0.815 30 A HN 0.709 nan 8.150 nan 0.000 0.449 31 N N -0.554 118.135 118.700 -0.018 0.000 2.124 31 N HA -0.075 4.666 4.740 0.003 0.000 0.188 31 N C 1.775 177.256 175.510 -0.048 0.000 1.045 31 N CA 1.726 54.757 53.050 -0.031 0.000 0.846 31 N CB -0.335 38.106 38.487 -0.078 0.000 1.020 31 N HN 0.226 nan 8.380 nan 0.000 0.432 32 S N 0.005 115.679 115.700 -0.044 0.000 2.465 32 S HA -0.077 4.394 4.470 0.003 0.000 0.241 32 S C 1.533 176.126 174.600 -0.012 0.000 1.000 32 S CA 0.391 58.573 58.200 -0.031 0.000 0.964 32 S CB -0.401 62.784 63.200 -0.026 0.000 0.763 32 S HN 0.327 nan 8.310 nan 0.000 0.512 33 L N 2.566 123.791 121.223 0.002 0.000 1.988 33 L HA 0.003 4.344 4.340 0.003 0.000 0.207 33 L C 2.378 179.273 176.870 0.042 0.000 1.071 33 L CA 1.808 56.666 54.840 0.030 0.000 0.744 33 L CB -0.940 41.151 42.059 0.053 0.000 0.893 33 L HN 0.193 nan 8.230 nan 0.000 0.433 34 R N -0.043 120.487 120.500 0.050 0.000 2.113 34 R HA -0.247 4.095 4.340 0.003 0.000 0.244 34 R C 2.243 178.540 176.300 -0.006 0.000 1.142 34 R CA 2.235 58.353 56.100 0.030 0.000 0.953 34 R CB -0.380 29.906 30.300 -0.024 0.000 0.860 34 R HN 0.447 nan 8.270 nan 0.000 0.438 35 R N 0.031 120.512 120.500 -0.031 0.000 2.083 35 R HA -0.111 4.230 4.340 0.003 0.000 0.237 35 R C 2.474 178.776 176.300 0.003 0.000 1.137 35 R CA 1.746 57.832 56.100 -0.023 0.000 0.951 35 R CB -0.685 29.598 30.300 -0.028 0.000 0.851 35 R HN 0.123 nan 8.270 nan 0.000 0.434 36 V N 1.671 121.591 119.914 0.010 0.000 2.295 36 V HA -0.259 3.862 4.120 0.003 0.000 0.246 36 V C 2.435 178.548 176.094 0.032 0.000 1.049 36 V CA 1.836 64.148 62.300 0.020 0.000 1.024 36 V CB -0.379 31.455 31.823 0.018 0.000 0.648 36 V HN 0.321 nan 8.190 nan 0.000 0.447 37 M N -1.137 118.488 119.600 0.041 0.000 2.202 37 M HA -0.193 4.288 4.480 0.003 0.000 0.262 37 M C 2.033 178.361 176.300 0.048 0.000 1.063 37 M CA 1.729 57.061 55.300 0.054 0.000 1.097 37 M CB -0.312 32.333 32.600 0.076 0.000 1.382 37 M HN 0.286 nan 8.290 nan 0.000 0.413 38 I N -0.639 119.953 120.570 0.037 0.000 2.193 38 I HA -0.124 4.048 4.170 0.003 0.000 0.240 38 I C 1.290 177.433 176.117 0.044 0.000 1.084 38 I CA 1.240 62.561 61.300 0.035 0.000 1.365 38 I CB -0.448 37.564 38.000 0.020 0.000 1.064 38 I HN 0.185 nan 8.210 nan 0.000 0.410 39 A N -0.198 122.647 122.820 0.041 0.000 2.897 39 A HA 0.420 4.742 4.320 0.003 0.000 0.230 39 A C 0.553 178.163 177.584 0.044 0.000 0.896 39 A CA -0.291 51.777 52.037 0.052 0.000 1.114 39 A CB 0.052 19.085 19.000 0.055 0.000 1.230 39 A HN 0.303 nan 8.150 nan 0.000 0.481 40 E N -0.281 119.942 120.200 0.038 0.000 2.673 40 E HA 0.197 4.548 4.350 0.003 0.000 0.215 40 E C -0.087 176.531 176.600 0.031 0.000 0.935 40 E CA -0.021 56.397 56.400 0.029 0.000 1.341 40 E CB 0.635 30.347 29.700 0.020 0.000 1.277 40 E HN 0.786 nan 8.360 nan 0.000 0.667 41 I N 0.059 120.650 120.570 0.034 0.000 2.342 41 I HA 0.499 4.670 4.170 0.003 0.000 0.291 41 I C -2.493 173.638 176.117 0.023 0.000 1.010 41 I CA -2.421 58.897 61.300 0.030 0.000 1.308 41 I CB 0.526 38.545 38.000 0.031 0.000 1.400 41 I HN -0.288 nan 8.210 nan 0.000 0.488 42 P HA 0.387 nan 4.420 nan 0.000 0.272 42 P C -0.491 176.791 177.300 -0.030 0.000 1.240 42 P CA -0.009 63.057 63.100 -0.057 0.000 0.791 42 P CB 1.025 32.657 31.700 -0.113 0.000 0.978 43 T N 0.059 114.597 114.554 -0.027 0.000 2.665 43 T HA 0.558 4.909 4.350 0.003 0.000 0.303 43 T C -1.595 173.180 174.700 0.125 0.000 1.334 43 T CA -0.398 61.746 62.100 0.073 0.000 1.011 43 T CB 0.664 69.626 68.868 0.158 0.000 1.573 43 T HN 0.263 nan 8.240 nan 0.000 0.492 44 L N 1.082 122.409 121.223 0.173 0.000 2.410 44 L HA 0.934 5.276 4.340 0.003 0.000 0.270 44 L C -1.284 175.672 176.870 0.142 0.000 0.983 44 L CA -0.219 54.738 54.840 0.194 0.000 0.822 44 L CB 1.188 43.281 42.059 0.055 0.000 1.285 44 L HN 0.967 nan 8.230 nan 0.000 0.409 45 A N 4.463 127.354 122.820 0.119 0.000 2.606 45 A HA 0.676 4.998 4.320 0.003 0.000 0.293 45 A C -1.062 176.413 177.584 -0.182 0.000 1.082 45 A CA -0.747 51.188 52.037 -0.171 0.000 0.685 45 A CB 0.948 19.683 19.000 -0.442 0.000 1.284 45 A HN 0.567 nan 8.150 nan 0.000 0.408 46 I N 1.317 121.771 120.570 -0.193 0.000 2.906 46 I HA -0.024 4.148 4.170 0.003 0.000 0.301 46 I C 0.431 176.450 176.117 -0.164 0.000 1.221 46 I CA 1.268 62.481 61.300 -0.145 0.000 1.435 46 I CB 0.004 37.918 38.000 -0.143 0.000 1.345 46 I HN 0.865 nan 8.210 nan 0.000 0.558 47 D N 3.023 123.397 120.400 -0.043 0.000 2.562 47 D HA 0.131 4.772 4.640 0.003 0.000 0.246 47 D C -0.326 176.009 176.300 0.058 0.000 1.347 47 D CA 0.104 54.122 54.000 0.029 0.000 0.800 47 D CB 0.598 41.551 40.800 0.255 0.000 1.111 47 D HN 0.448 nan 8.370 nan 0.000 0.508 48 S N -0.109 115.599 115.700 0.014 0.000 2.584 48 S HA 0.475 4.947 4.470 0.003 0.000 0.280 48 S C -1.765 172.834 174.600 -0.002 0.000 1.162 48 S CA -0.565 57.652 58.200 0.028 0.000 0.951 48 S CB 1.016 64.256 63.200 0.066 0.000 1.108 48 S HN -0.093 nan 8.310 nan 0.000 0.464 49 V N 4.525 124.444 119.914 0.008 0.000 2.487 49 V HA 0.573 4.695 4.120 0.003 0.000 0.298 49 V C -0.636 175.468 176.094 0.017 0.000 1.028 49 V CA -0.673 61.627 62.300 0.000 0.000 0.860 49 V CB 1.797 33.616 31.823 -0.006 0.000 0.991 49 V HN 0.881 nan 8.190 nan 0.000 0.427 50 E N 3.197 123.407 120.200 0.016 0.000 2.165 50 E HA 0.574 4.926 4.350 0.003 0.000 0.266 50 E C -1.184 175.426 176.600 0.016 0.000 0.889 50 E CA -0.541 55.873 56.400 0.024 0.000 0.756 50 E CB 2.423 32.143 29.700 0.034 0.000 1.131 50 E HN 0.437 nan 8.360 nan 0.000 0.411 51 V N 3.334 123.258 119.914 0.017 0.000 2.394 51 V HA 0.099 4.220 4.120 0.003 0.000 0.282 51 V C 0.975 177.075 176.094 0.011 0.000 1.031 51 V CA -0.144 62.164 62.300 0.013 0.000 0.881 51 V CB 1.387 33.220 31.823 0.017 0.000 0.982 51 V HN 0.836 nan 8.190 nan 0.000 0.451 52 E N 2.820 123.024 120.200 0.006 0.000 2.099 52 E HA 0.073 4.425 4.350 0.003 0.000 0.191 52 E C 0.197 176.795 176.600 -0.003 0.000 0.962 52 E CA 0.969 57.370 56.400 0.001 0.000 0.826 52 E CB 0.639 30.337 29.700 -0.002 0.000 0.788 52 E HN 0.863 nan 8.360 nan 0.000 0.461 53 T N -0.862 113.690 114.554 -0.003 0.000 2.932 53 T HA 0.347 4.699 4.350 0.003 0.000 0.318 53 T C -0.801 173.905 174.700 0.008 0.000 1.265 53 T CA -0.975 61.124 62.100 -0.002 0.000 1.036 53 T CB 1.410 70.267 68.868 -0.018 0.000 1.209 53 T HN 0.033 nan 8.240 nan 0.000 0.484 54 N N 0.918 119.627 118.700 0.015 0.000 2.636 54 N HA 0.165 4.906 4.740 0.003 0.000 0.287 54 N C 0.352 175.882 175.510 0.033 0.000 1.817 54 N CA -0.271 52.795 53.050 0.026 0.000 0.842 54 N CB 0.604 39.107 38.487 0.028 0.000 1.353 54 N HN 0.811 nan 8.380 nan 0.000 0.500 55 T N -1.468 113.108 114.554 0.037 0.000 3.624 55 T HA 0.163 4.515 4.350 0.003 0.000 0.231 55 T C 0.267 174.998 174.700 0.051 0.000 0.865 55 T CA -0.243 61.882 62.100 0.042 0.000 0.926 55 T CB -0.913 67.981 68.868 0.043 0.000 1.189 55 T HN 0.180 nan 8.240 nan 0.000 0.640 56 T N -0.388 114.195 114.554 0.048 0.000 2.912 56 T HA 0.428 4.780 4.350 0.003 0.000 0.280 56 T C 1.680 176.409 174.700 0.048 0.000 0.989 56 T CA -0.890 61.239 62.100 0.048 0.000 0.995 56 T CB 1.480 70.375 68.868 0.044 0.000 1.077 56 T HN -0.000 nan 8.240 nan 0.000 0.531 57 V N 0.403 120.346 119.914 0.047 0.000 2.233 57 V HA -0.085 4.037 4.120 0.003 0.000 0.247 57 V C 1.453 177.594 176.094 0.078 0.000 1.050 57 V CA 1.465 63.796 62.300 0.052 0.000 1.010 57 V CB -0.964 30.888 31.823 0.049 0.000 0.637 57 V HN 0.610 nan 8.190 nan 0.000 0.444 58 L N 0.265 121.556 121.223 0.114 0.000 2.506 58 L HA 0.267 4.609 4.340 0.003 0.000 0.281 58 L C 0.493 177.461 176.870 0.162 0.000 1.228 58 L CA 0.203 55.168 54.840 0.209 0.000 0.850 58 L CB -0.215 41.962 42.059 0.197 0.000 1.110 58 L HN 0.308 nan 8.230 nan 0.000 0.496 59 A N 1.620 124.564 122.820 0.207 0.000 2.242 59 A HA 0.241 4.563 4.320 0.003 0.000 0.304 59 A C 0.680 178.348 177.584 0.140 0.000 1.100 59 A CA -0.516 51.599 52.037 0.129 0.000 0.860 59 A CB 0.530 19.578 19.000 0.079 0.000 1.168 59 A HN 0.807 nan 8.150 nan 0.000 0.503 60 D N 0.275 120.729 120.400 0.089 0.000 2.106 60 D HA -0.167 4.475 4.640 0.003 0.000 0.191 60 D C 1.768 178.120 176.300 0.087 0.000 0.997 60 D CA 1.980 56.023 54.000 0.071 0.000 0.834 60 D CB -0.007 40.822 40.800 0.049 0.000 0.956 60 D HN 0.764 nan 8.370 nan 0.000 0.448 61 E N -0.225 120.038 120.200 0.105 0.000 2.502 61 E HA -0.102 4.250 4.350 0.003 0.000 0.194 61 E C 1.820 178.540 176.600 0.201 0.000 1.062 61 E CA 0.072 56.543 56.400 0.118 0.000 0.867 61 E CB -0.566 29.186 29.700 0.087 0.000 0.888 61 E HN 0.418 nan 8.360 nan 0.000 0.510 62 F N 1.032 120.995 119.950 0.021 0.000 2.317 62 F HA 0.135 4.663 4.527 0.002 0.000 0.293 62 F C 2.005 177.846 175.800 0.068 0.000 1.085 62 F CA 0.277 58.291 58.000 0.022 0.000 1.390 62 F CB 0.213 39.208 39.000 -0.009 0.000 1.077 62 F HN -0.136 nan 8.300 nan 0.000 0.517 63 I N 0.630 121.158 120.570 -0.070 0.000 2.163 63 I HA -0.235 3.937 4.170 0.003 0.000 0.240 63 I C 2.801 178.873 176.117 -0.075 0.000 1.081 63 I CA 1.090 62.298 61.300 -0.153 0.000 1.353 63 I CB -1.049 36.907 38.000 -0.073 0.000 1.054 63 I HN 0.160 nan 8.210 nan 0.000 0.407 64 A N 0.696 123.518 122.820 0.003 0.000 1.940 64 A HA -0.379 3.942 4.320 0.003 0.000 0.221 64 A C 2.238 179.833 177.584 0.018 0.000 1.190 64 A CA 2.777 54.823 52.037 0.016 0.000 0.647 64 A CB -1.381 17.649 19.000 0.051 0.000 0.821 64 A HN 0.684 nan 8.150 nan 0.000 0.457 65 H N -1.051 117.996 119.070 -0.038 0.000 2.395 65 H HA 0.057 4.614 4.556 0.002 0.000 0.299 65 H C 2.190 177.463 175.328 -0.092 0.000 1.070 65 H CA 1.547 57.578 56.048 -0.029 0.000 1.356 65 H CB -0.046 29.743 29.762 0.045 0.000 1.401 65 H HN 0.453 nan 8.280 nan 0.000 0.524 66 R N -0.126 120.285 120.500 -0.149 0.000 2.148 66 R HA -0.014 4.328 4.340 0.003 0.000 0.223 66 R C 2.252 178.415 176.300 -0.228 0.000 1.088 66 R CA 1.093 57.053 56.100 -0.232 0.000 0.985 66 R CB -0.032 30.104 30.300 -0.273 0.000 0.880 66 R HN 0.350 nan 8.270 nan 0.000 0.451 67 L N -0.327 120.785 121.223 -0.186 0.000 2.093 67 L HA -0.068 4.273 4.340 0.003 0.000 0.208 67 L C 2.573 179.320 176.870 -0.206 0.000 1.085 67 L CA 1.338 56.081 54.840 -0.162 0.000 0.755 67 L CB -0.883 41.105 42.059 -0.119 0.000 0.904 67 L HN 0.305 nan 8.230 nan 0.000 0.435 68 G N 0.665 109.312 108.800 -0.256 0.000 2.599 68 G HA2 -0.277 3.685 3.960 0.003 0.000 0.219 68 G HA3 -0.277 3.685 3.960 0.003 0.000 0.219 68 G C 1.393 176.075 174.900 -0.364 0.000 1.193 68 G CA 0.710 45.603 45.100 -0.344 0.000 0.778 68 G HN 0.184 nan 8.290 nan 0.000 0.589 69 L N 0.852 121.870 121.223 -0.343 0.000 2.642 69 L HA 0.178 4.519 4.340 0.003 0.000 0.236 69 L C 1.315 178.067 176.870 -0.197 0.000 1.169 69 L CA 0.430 55.104 54.840 -0.276 0.000 0.851 69 L CB -1.149 40.768 42.059 -0.238 0.000 0.968 69 L HN 0.238 nan 8.230 nan 0.000 0.453 70 I N 3.322 123.783 120.570 -0.183 0.000 2.505 70 I HA 0.043 4.215 4.170 0.003 0.000 0.287 70 I C -1.619 174.434 176.117 -0.108 0.000 1.104 70 I CA -1.391 59.834 61.300 -0.124 0.000 1.387 70 I CB 0.782 38.718 38.000 -0.105 0.000 1.404 70 I HN -0.086 nan 8.210 nan 0.000 0.528 71 P HA 0.181 nan 4.420 nan 0.000 0.271 71 P C -0.980 176.304 177.300 -0.027 0.000 1.226 71 P CA 0.111 63.181 63.100 -0.050 0.000 0.765 71 P CB 0.659 32.341 31.700 -0.029 0.000 0.835 72 L N 2.625 123.835 121.223 -0.022 0.000 2.341 72 L HA 0.334 4.676 4.340 0.003 0.000 0.278 72 L C 0.647 177.528 176.870 0.019 0.000 1.005 72 L CA -1.266 53.572 54.840 -0.004 0.000 0.818 72 L CB 1.915 43.960 42.059 -0.023 0.000 1.259 72 L HN 0.263 nan 8.230 nan 0.000 0.418 73 Q N 1.575 121.404 119.800 0.048 0.000 2.282 73 Q HA 0.001 4.342 4.340 0.003 0.000 0.276 73 Q C -0.045 175.980 176.000 0.043 0.000 1.198 73 Q CA 0.520 56.361 55.803 0.062 0.000 0.943 73 Q CB 0.491 29.304 28.738 0.125 0.000 1.275 73 Q HN 0.576 nan 8.270 nan 0.000 0.424 74 S N 4.588 120.307 115.700 0.031 0.000 2.537 74 S HA 0.091 4.562 4.470 0.003 0.000 0.246 74 S C 0.765 175.374 174.600 0.015 0.000 1.036 74 S CA -0.323 57.889 58.200 0.019 0.000 1.041 74 S CB -0.092 63.121 63.200 0.023 0.000 0.799 74 S HN 0.767 nan 8.310 nan 0.000 0.456 75 M N 2.332 121.946 119.600 0.024 0.000 2.066 75 M HA -0.085 4.396 4.480 0.003 0.000 0.259 75 M C 0.504 176.811 176.300 0.012 0.000 1.074 75 M CA 1.957 57.269 55.300 0.020 0.000 1.114 75 M CB -0.284 32.331 32.600 0.026 0.000 1.306 75 M HN 0.014 nan 8.290 nan 0.000 0.411 76 D N 0.277 120.684 120.400 0.013 0.000 2.323 76 D HA 0.026 4.668 4.640 0.003 0.000 0.239 76 D C 1.562 177.858 176.300 -0.007 0.000 1.129 76 D CA 0.148 54.151 54.000 0.006 0.000 0.865 76 D CB -0.447 40.360 40.800 0.011 0.000 0.913 76 D HN 0.294 nan 8.370 nan 0.000 0.517 77 I N 0.760 121.322 120.570 -0.013 0.000 2.479 77 I HA -0.274 3.898 4.170 0.003 0.000 0.258 77 I C 1.533 177.619 176.117 -0.052 0.000 1.165 77 I CA 1.496 62.773 61.300 -0.038 0.000 1.422 77 I CB -0.087 37.889 38.000 -0.041 0.000 1.087 77 I HN 0.120 nan 8.210 nan 0.000 0.441 78 E N -0.159 120.025 120.200 -0.027 0.000 2.358 78 E HA -0.148 4.203 4.350 0.003 0.000 0.195 78 E C 1.716 178.312 176.600 -0.007 0.000 1.010 78 E CA 0.383 56.773 56.400 -0.017 0.000 0.856 78 E CB 0.139 29.838 29.700 -0.002 0.000 0.795 78 E HN 0.615 nan 8.360 nan 0.000 0.504 79 Q N 0.149 119.944 119.800 -0.007 0.000 2.320 79 Q HA 0.071 4.412 4.340 0.003 0.000 0.201 79 Q C 0.268 176.266 176.000 -0.005 0.000 0.910 79 Q CA 0.001 55.804 55.803 0.001 0.000 0.946 79 Q CB 0.122 28.864 28.738 0.006 0.000 1.062 79 Q HN 0.141 nan 8.270 nan 0.000 0.503 80 L N 1.484 122.691 121.223 -0.027 0.000 2.307 80 L HA 0.358 4.699 4.340 0.003 0.000 0.282 80 L C -0.218 176.617 176.870 -0.057 0.000 1.051 80 L CA -0.383 54.433 54.840 -0.040 0.000 0.804 80 L CB 1.666 43.688 42.059 -0.063 0.000 1.197 80 L HN 0.005 nan 8.230 nan 0.000 0.431 81 E N 2.033 122.219 120.200 -0.024 0.000 2.314 81 E HA 0.213 4.565 4.350 0.003 0.000 0.262 81 E C -1.348 175.226 176.600 -0.045 0.000 1.093 81 E CA -0.493 55.913 56.400 0.011 0.000 0.908 81 E CB 0.708 30.445 29.700 0.060 0.000 1.091 81 E HN 0.527 nan 8.360 nan 0.000 0.425 82 Y N 1.300 121.572 120.300 -0.046 0.000 2.402 82 Y HA 0.017 4.568 4.550 0.002 0.000 0.333 82 Y C 1.433 177.303 175.900 -0.049 0.000 1.076 82 Y CA 0.157 58.216 58.100 -0.069 0.000 1.299 82 Y CB 1.248 39.651 38.460 -0.096 0.000 1.197 82 Y HN 0.529 nan 8.280 nan 0.000 0.517 83 S N 2.745 118.502 115.700 0.096 0.000 2.419 83 S HA -0.259 4.212 4.470 0.003 0.000 0.235 83 S C 1.941 176.571 174.600 0.050 0.000 1.019 83 S CA 1.746 59.992 58.200 0.076 0.000 0.982 83 S CB -0.221 63.036 63.200 0.094 0.000 0.789 83 S HN 0.748 nan 8.310 nan 0.000 0.490 84 R N 1.333 121.864 120.500 0.051 0.000 2.148 84 R HA 0.077 4.419 4.340 0.003 0.000 0.223 84 R C 1.180 177.439 176.300 -0.068 0.000 1.088 84 R CA 1.350 57.445 56.100 -0.008 0.000 0.985 84 R CB -0.347 29.944 30.300 -0.016 0.000 0.880 84 R HN 0.187 nan 8.270 nan 0.000 0.451 85 D N 1.166 121.537 120.400 -0.048 0.000 2.144 85 D HA -0.057 4.585 4.640 0.003 0.000 0.207 85 D C 0.651 176.831 176.300 -0.201 0.000 0.970 85 D CA 0.594 54.521 54.000 -0.121 0.000 0.853 85 D CB -0.376 40.402 40.800 -0.037 0.000 1.007 85 D HN 0.232 nan 8.370 nan 0.000 0.469 86 C N 0.679 119.933 119.300 -0.078 0.000 2.665 86 C HA -0.044 4.417 4.460 0.003 0.000 0.416 86 C C 1.633 176.572 174.990 -0.085 0.000 1.305 86 C CA -0.359 58.639 59.018 -0.032 0.000 1.903 86 C CB -0.994 26.776 27.740 0.049 0.000 2.704 86 C HN 0.208 nan 8.230 nan 0.000 0.629 87 F N 3.614 123.575 119.950 0.020 0.000 2.804 87 F HA 0.127 4.655 4.527 0.002 0.000 0.303 87 F C 1.993 177.797 175.800 0.008 0.000 1.154 87 F CA 0.222 58.229 58.000 0.011 0.000 1.401 87 F CB -0.525 38.480 39.000 0.009 0.000 1.106 87 F HN 0.871 nan 8.300 nan 0.000 0.568 88 C N -0.542 118.841 119.300 0.138 0.000 2.310 88 C HA 0.378 4.840 4.460 0.003 0.000 0.279 88 C C 0.400 175.415 174.990 0.042 0.000 2.750 88 C CA -0.632 58.436 59.018 0.082 0.000 1.792 88 C CB 0.053 27.827 27.740 0.057 0.000 1.957 88 C HN 0.468 nan 8.230 nan 0.000 0.463 89 E N 0.095 120.298 120.200 0.005 0.000 2.275 89 E HA 0.298 4.649 4.350 0.003 0.000 0.270 89 E C -0.661 175.897 176.600 -0.070 0.000 0.882 89 E CA -0.217 56.171 56.400 -0.020 0.000 0.758 89 E CB 1.596 31.288 29.700 -0.014 0.000 1.195 89 E HN 0.804 nan 8.360 nan 0.000 0.419 90 D N 1.318 121.675 120.400 -0.072 0.000 3.424 90 D HA -0.273 4.368 4.640 0.003 0.000 0.162 90 D C -0.230 176.019 176.300 -0.087 0.000 1.055 90 D CA 2.054 55.985 54.000 -0.115 0.000 1.016 90 D CB -0.762 39.881 40.800 -0.261 0.000 0.500 90 D HN 0.771 nan 8.370 nan 0.000 0.501 91 H N -0.090 118.996 119.070 0.027 0.000 2.500 91 H HA 0.613 5.172 4.556 0.005 0.000 0.351 91 H C 0.851 176.195 175.328 0.026 0.000 1.281 91 H CA -0.218 55.847 56.048 0.027 0.000 1.368 91 H CB 0.963 30.741 29.762 0.027 0.000 1.616 91 H HN 0.815 nan 8.280 nan 0.000 0.591 92 C N -0.569 118.844 119.300 0.187 0.000 3.213 92 C HA 0.237 4.699 4.460 0.003 0.000 0.378 92 C C 0.097 175.144 174.990 0.094 0.000 2.095 92 C CA -0.548 58.541 59.018 0.118 0.000 1.161 92 C CB 0.954 28.738 27.740 0.073 0.000 2.466 92 C HN 0.850 nan 8.230 nan 0.000 0.426 93 D N -0.065 120.373 120.400 0.063 0.000 2.349 93 D HA 0.096 4.737 4.640 0.003 0.000 0.214 93 D C 1.485 177.804 176.300 0.033 0.000 1.063 93 D CA 0.369 54.394 54.000 0.041 0.000 0.847 93 D CB 0.213 41.032 40.800 0.032 0.000 0.933 93 D HN 0.493 nan 8.370 nan 0.000 0.513 94 K N 0.041 120.466 120.400 0.043 0.000 2.137 94 K HA -0.034 4.288 4.320 0.003 0.000 0.202 94 K C 2.049 178.667 176.600 0.029 0.000 1.052 94 K CA 1.027 57.337 56.287 0.039 0.000 0.961 94 K CB 0.330 32.864 32.500 0.056 0.000 0.741 94 K HN 0.239 nan 8.250 nan 0.000 0.452 95 C N -1.339 117.983 119.300 0.038 0.000 3.123 95 C HA 0.261 4.723 4.460 0.003 0.000 0.399 95 C C 1.036 176.037 174.990 0.018 0.000 1.320 95 C CA -0.679 58.355 59.018 0.025 0.000 1.949 95 C CB -0.230 27.538 27.740 0.047 0.000 2.692 95 C HN 0.165 nan 8.230 nan 0.000 0.623 96 S N 0.801 116.523 115.700 0.036 0.000 2.532 96 S HA 0.786 5.258 4.470 0.003 0.000 0.301 96 S C -1.021 173.564 174.600 -0.026 0.000 1.083 96 S CA -0.331 57.873 58.200 0.007 0.000 1.025 96 S CB 1.813 65.026 63.200 0.022 0.000 1.056 96 S HN 0.440 nan 8.310 nan 0.000 0.494 97 V N 2.988 122.868 119.914 -0.058 0.000 2.326 97 V HA 0.374 4.495 4.120 0.003 0.000 0.281 97 V C -0.072 175.962 176.094 -0.100 0.000 1.015 97 V CA -0.835 61.422 62.300 -0.071 0.000 0.823 97 V CB 0.886 32.662 31.823 -0.078 0.000 1.009 97 V HN 0.829 nan 8.190 nan 0.000 0.436 98 V N 6.947 126.801 119.914 -0.100 0.000 2.715 98 V HA 0.432 4.554 4.120 0.003 0.000 0.299 98 V C 0.171 176.218 176.094 -0.078 0.000 1.054 98 V CA 0.024 62.257 62.300 -0.111 0.000 1.077 98 V CB 1.043 32.819 31.823 -0.078 0.000 0.972 98 V HN 0.774 nan 8.190 nan 0.000 0.484 99 L N 2.406 123.585 121.223 -0.072 0.000 2.341 99 L HA 0.873 5.215 4.340 0.003 0.000 0.254 99 L C -0.540 176.308 176.870 -0.037 0.000 1.040 99 L CA -0.738 54.071 54.840 -0.052 0.000 0.837 99 L CB 2.363 44.389 42.059 -0.055 0.000 1.425 99 L HN 0.416 nan 8.230 nan 0.000 0.414 100 T N 1.601 116.141 114.554 -0.022 0.000 2.848 100 T HA 0.617 4.968 4.350 0.003 0.000 0.285 100 T C -0.987 173.710 174.700 -0.005 0.000 0.995 100 T CA -0.322 61.771 62.100 -0.012 0.000 0.970 100 T CB 2.104 70.970 68.868 -0.004 0.000 0.976 100 T HN 0.458 nan 8.240 nan 0.000 0.441 101 L N 3.335 124.556 121.223 -0.003 0.000 2.287 101 L HA 0.540 4.882 4.340 0.003 0.000 0.287 101 L C -0.626 176.253 176.870 0.015 0.000 1.022 101 L CA -0.088 54.755 54.840 0.005 0.000 0.814 101 L CB 1.201 43.258 42.059 -0.003 0.000 1.217 101 L HN 0.606 nan 8.230 nan 0.000 0.420 102 Q N 3.993 123.810 119.800 0.028 0.000 2.304 102 Q HA 0.870 5.211 4.340 0.003 0.000 0.270 102 Q C -1.432 174.605 176.000 0.062 0.000 1.035 102 Q CA -0.791 55.037 55.803 0.041 0.000 0.781 102 Q CB 2.434 31.194 28.738 0.038 0.000 1.261 102 Q HN 0.768 nan 8.270 nan 0.000 0.444 103 A N 2.226 125.098 122.820 0.086 0.000 2.605 103 A HA 0.814 5.135 4.320 0.003 0.000 0.294 103 A C -2.205 175.500 177.584 0.203 0.000 1.062 103 A CA -0.492 51.615 52.037 0.116 0.000 0.682 103 A CB 1.478 20.527 19.000 0.081 0.000 1.278 103 A HN 0.560 nan 8.150 nan 0.000 0.410 104 F N 0.921 120.879 119.950 0.013 0.000 2.615 104 F HA 0.651 5.180 4.527 0.003 0.000 0.312 104 F C 0.277 176.085 175.800 0.013 0.000 1.119 104 F CA -0.367 57.640 58.000 0.011 0.000 0.979 104 F CB 1.329 40.335 39.000 0.010 0.000 1.266 104 F HN 1.056 nan 8.300 nan 0.000 0.444 105 G N 3.376 111.972 108.800 -0.340 0.000 2.398 105 G HA2 0.368 4.329 3.960 0.003 0.000 0.246 105 G HA3 0.368 4.329 3.960 0.003 0.000 0.246 105 G C -0.161 174.227 174.900 -0.852 0.000 1.289 105 G CA 0.123 44.956 45.100 -0.445 0.000 0.869 105 G HN 0.857 nan 8.290 nan 0.000 0.543 106 E N 0.343 120.265 120.200 -0.463 0.000 2.713 106 E HA 0.100 4.451 4.350 0.003 0.000 0.201 106 E C 1.774 178.250 176.600 -0.206 0.000 0.935 106 E CA 0.331 56.503 56.400 -0.380 0.000 1.273 106 E CB 0.346 29.900 29.700 -0.243 0.000 1.221 106 E HN 0.604 nan 8.360 nan 0.000 0.547 107 S N 0.720 116.334 115.700 -0.144 0.000 2.584 107 S HA 0.058 4.530 4.470 0.003 0.000 0.270 107 S C 0.895 175.451 174.600 -0.074 0.000 1.346 107 S CA -0.255 57.894 58.200 -0.085 0.000 1.018 107 S CB 0.801 63.967 63.200 -0.057 0.000 0.899 107 S HN 0.096 nan 8.310 nan 0.000 0.542 108 E N 0.876 121.047 120.200 -0.048 0.000 2.285 108 E HA 0.001 4.352 4.350 0.003 0.000 0.194 108 E C 0.557 177.140 176.600 -0.028 0.000 0.997 108 E CA 0.759 57.138 56.400 -0.036 0.000 0.845 108 E CB -0.192 29.494 29.700 -0.024 0.000 0.782 108 E HN 0.755 nan 8.360 nan 0.000 0.491 109 S N 0.888 116.573 115.700 -0.026 0.000 2.528 109 S HA 0.237 4.709 4.470 0.003 0.000 0.303 109 S C -0.195 174.398 174.600 -0.013 0.000 1.123 109 S CA -0.690 57.501 58.200 -0.015 0.000 1.138 109 S CB 0.595 63.789 63.200 -0.009 0.000 0.984 109 S HN -0.050 nan 8.310 nan 0.000 0.474 110 T N 3.328 117.875 114.554 -0.012 0.000 1.362 110 T HA -0.162 4.190 4.350 0.003 0.000 0.725 110 T C 0.313 175.011 174.700 -0.003 0.000 0.987 110 T CA 0.965 63.060 62.100 -0.008 0.000 3.843 110 T CB -1.185 67.683 68.868 -0.000 0.000 1.959 110 T HN 0.802 nan 8.240 nan 0.000 0.346 111 T N 5.888 120.432 114.554 -0.017 0.000 2.814 111 T HA 0.209 4.560 4.350 0.003 0.000 0.297 111 T C 0.892 175.603 174.700 0.018 0.000 0.956 111 T CA -0.414 61.683 62.100 -0.004 0.000 1.123 111 T CB 0.480 69.324 68.868 -0.039 0.000 0.902 111 T HN 0.553 nan 8.240 nan 0.000 0.528 112 N N 0.966 119.705 118.700 0.066 0.000 2.458 112 N HA 0.594 5.336 4.740 0.003 0.000 0.271 112 N C -1.070 174.473 175.510 0.056 0.000 1.210 112 N CA -0.867 52.211 53.050 0.045 0.000 0.978 112 N CB 1.074 39.662 38.487 0.168 0.000 1.206 112 N HN 0.259 nan 8.380 nan 0.000 0.536 113 V N 1.991 121.861 119.914 -0.074 0.000 2.482 113 V HA 0.354 4.476 4.120 0.003 0.000 0.295 113 V C -1.246 174.770 176.094 -0.129 0.000 1.026 113 V CA -0.699 61.593 62.300 -0.014 0.000 0.856 113 V CB 0.407 32.214 31.823 -0.027 0.000 1.001 113 V HN 0.561 nan 8.190 nan 0.000 0.424 114 Y N 1.639 121.929 120.300 -0.016 0.000 2.567 114 Y HA 0.366 4.918 4.550 0.003 0.000 0.333 114 Y C 1.746 177.633 175.900 -0.022 0.000 1.106 114 Y CA -0.044 58.044 58.100 -0.020 0.000 1.157 114 Y CB 2.111 40.562 38.460 -0.015 0.000 1.277 114 Y HN 0.654 nan 8.280 nan 0.000 0.490 115 S N 0.191 115.968 115.700 0.129 0.000 2.423 115 S HA -0.170 4.302 4.470 0.003 0.000 0.231 115 S C 1.812 176.454 174.600 0.070 0.000 1.014 115 S CA 1.317 59.553 58.200 0.060 0.000 0.965 115 S CB -0.245 62.972 63.200 0.029 0.000 0.785 115 S HN 0.751 nan 8.310 nan 0.000 0.495 116 K N 0.993 121.452 120.400 0.098 0.000 2.281 116 K HA -0.172 4.150 4.320 0.003 0.000 0.203 116 K C 0.669 177.301 176.600 0.052 0.000 1.046 116 K CA 1.682 58.003 56.287 0.057 0.000 0.938 116 K CB -0.379 32.133 32.500 0.019 0.000 0.737 116 K HN 0.326 nan 8.250 nan 0.000 0.458 117 D N 0.704 121.150 120.400 0.077 0.000 2.312 117 D HA 0.015 4.656 4.640 0.003 0.000 0.211 117 D C 0.492 176.816 176.300 0.039 0.000 0.964 117 D CA 0.320 54.356 54.000 0.060 0.000 0.877 117 D CB 0.052 40.901 40.800 0.082 0.000 0.924 117 D HN 0.139 nan 8.370 nan 0.000 0.515 118 L N 0.027 121.269 121.223 0.032 0.000 2.482 118 L HA 0.115 4.457 4.340 0.003 0.000 0.273 118 L C 0.110 176.989 176.870 0.015 0.000 1.228 118 L CA 0.142 54.990 54.840 0.014 0.000 0.827 118 L CB 0.679 42.738 42.059 0.001 0.000 1.099 118 L HN -0.238 nan 8.230 nan 0.000 0.494 119 V N 3.271 123.186 119.914 0.002 0.000 2.610 119 V HA 0.275 4.396 4.120 0.003 0.000 0.298 119 V C -0.044 176.040 176.094 -0.016 0.000 1.067 119 V CA -0.704 61.598 62.300 0.003 0.000 0.894 119 V CB 1.848 33.677 31.823 0.010 0.000 1.015 119 V HN 0.424 nan 8.190 nan 0.000 0.432 120 I N 5.279 125.832 120.570 -0.029 0.000 2.872 120 I HA 0.138 4.310 4.170 0.003 0.000 0.291 120 I C 0.917 177.014 176.117 -0.033 0.000 1.216 120 I CA 0.635 61.900 61.300 -0.058 0.000 1.424 120 I CB 0.462 38.405 38.000 -0.095 0.000 1.351 120 I HN 0.370 nan 8.210 nan 0.000 0.592 121 V N 2.253 122.146 119.914 -0.035 0.000 3.221 121 V HA -0.020 4.102 4.120 0.003 0.000 0.254 121 V C 0.913 176.999 176.094 -0.014 0.000 1.586 121 V CA 0.555 62.844 62.300 -0.018 0.000 1.074 121 V CB 0.500 32.316 31.823 -0.013 0.000 0.912 121 V HN 0.909 nan 8.190 nan 0.000 0.426 122 S N 0.976 116.662 115.700 -0.024 0.000 2.593 122 S HA 0.186 4.658 4.470 0.003 0.000 0.269 122 S C -0.073 174.520 174.600 -0.013 0.000 1.334 122 S CA -0.061 58.132 58.200 -0.013 0.000 1.015 122 S CB 0.304 63.492 63.200 -0.020 0.000 0.912 122 S HN 0.469 nan 8.310 nan 0.000 0.541 123 N N 1.236 119.936 118.700 -0.001 0.000 2.438 123 N HA 0.135 4.877 4.740 0.003 0.000 0.267 123 N C 0.966 176.472 175.510 -0.007 0.000 1.222 123 N CA -0.270 52.780 53.050 0.000 0.000 0.930 123 N CB 0.034 38.526 38.487 0.008 0.000 1.083 123 N HN 0.652 nan 8.380 nan 0.000 0.476 124 L N 3.830 125.045 121.223 -0.013 0.000 2.131 124 L HA -0.092 4.250 4.340 0.003 0.000 0.210 124 L C 0.900 177.769 176.870 -0.002 0.000 1.092 124 L CA 0.582 55.411 54.840 -0.018 0.000 0.759 124 L CB -0.327 41.721 42.059 -0.018 0.000 0.903 124 L HN 0.816 nan 8.230 nan 0.000 0.435 125 M N -0.212 119.392 119.600 0.006 0.000 2.297 125 M HA -0.258 4.224 4.480 0.003 0.000 0.200 125 M C 1.077 177.384 176.300 0.013 0.000 0.414 125 M CA 0.492 55.798 55.300 0.010 0.000 0.449 125 M CB -2.306 30.300 32.600 0.010 0.000 1.436 125 M HN 0.532 nan 8.290 nan 0.000 0.912 126 G N -0.306 108.505 108.800 0.018 0.000 2.328 126 G HA2 -0.324 3.638 3.960 0.003 0.000 0.256 126 G HA3 -0.324 3.638 3.960 0.003 0.000 0.256 126 G C 0.234 175.151 174.900 0.028 0.000 1.014 126 G CA 0.767 45.880 45.100 0.023 0.000 0.620 126 G HN 0.564 nan 8.290 nan 0.000 0.530 127 R N 0.652 121.165 120.500 0.021 0.000 2.623 127 R HA 0.247 4.589 4.340 0.003 0.000 0.271 127 R C 0.304 176.628 176.300 0.040 0.000 1.043 127 R CA 0.170 56.283 56.100 0.022 0.000 1.083 127 R CB 0.198 30.503 30.300 0.008 0.000 0.974 127 R HN 0.246 nan 8.270 nan 0.000 0.436 128 N N 3.061 121.791 118.700 0.049 0.000 2.895 128 N HA 0.103 4.845 4.740 0.003 0.000 0.277 128 N C -1.260 174.303 175.510 0.088 0.000 1.185 128 N CA 0.076 53.179 53.050 0.090 0.000 1.106 128 N CB 0.002 38.529 38.487 0.067 0.000 1.422 128 N HN 0.355 nan 8.380 nan 0.000 0.521 129 I N -0.266 120.338 120.570 0.057 0.000 3.108 129 I HA 0.463 4.635 4.170 0.003 0.000 0.312 129 I C 0.993 177.040 176.117 -0.116 0.000 1.095 129 I CA -0.826 60.466 61.300 -0.012 0.000 1.000 129 I CB 1.601 39.578 38.000 -0.037 0.000 1.229 129 I HN 0.470 nan 8.210 nan 0.000 0.454 130 G N 2.792 111.537 108.800 -0.092 0.000 2.447 130 G HA2 -0.240 3.721 3.960 0.003 0.000 0.293 130 G HA3 -0.240 3.721 3.960 0.003 0.000 0.293 130 G C 0.083 174.849 174.900 -0.224 0.000 0.894 130 G CA 0.326 45.347 45.100 -0.132 0.000 1.066 130 G HN 0.592 nan 8.290 nan 0.000 0.503 131 H N 0.499 119.563 119.070 -0.011 0.000 2.552 131 H HA 0.218 4.776 4.556 0.004 0.000 0.311 131 H C -2.039 173.281 175.328 -0.012 0.000 1.071 131 H CA -1.885 54.157 56.048 -0.010 0.000 1.307 131 H CB 1.334 31.092 29.762 -0.007 0.000 1.416 131 H HN 0.133 nan 8.280 nan 0.000 0.464 132 P HA -0.084 nan 4.420 nan 0.000 0.259 132 P C 0.340 177.675 177.300 0.058 0.000 1.163 132 P CA 0.749 63.876 63.100 0.045 0.000 0.760 132 P CB 0.430 32.151 31.700 0.034 0.000 0.762 133 I N 4.772 125.363 120.570 0.036 0.000 2.395 133 I HA 0.302 4.474 4.170 0.003 0.000 0.289 133 I C 0.840 176.969 176.117 0.020 0.000 1.023 133 I CA -0.391 60.927 61.300 0.029 0.000 1.350 133 I CB 0.458 38.472 38.000 0.022 0.000 1.409 133 I HN 0.169 nan 8.210 nan 0.000 0.507 134 I N 6.078 126.657 120.570 0.015 0.000 2.448 134 I HA 0.201 4.372 4.170 0.003 0.000 0.281 134 I C 0.455 176.577 176.117 0.008 0.000 1.027 134 I CA -0.235 61.074 61.300 0.014 0.000 1.111 134 I CB 1.643 39.650 38.000 0.011 0.000 1.236 134 I HN 0.625 nan 8.210 nan 0.000 0.452 135 Q N 1.871 121.678 119.800 0.011 0.000 2.408 135 Q HA 0.033 4.375 4.340 0.003 0.000 0.205 135 Q C 0.461 176.466 176.000 0.008 0.000 0.919 135 Q CA 0.047 55.855 55.803 0.008 0.000 0.932 135 Q CB 0.440 29.184 28.738 0.010 0.000 1.058 135 Q HN 0.580 nan 8.270 nan 0.000 0.517 136 D N 1.806 122.214 120.400 0.013 0.000 2.531 136 D HA -0.126 4.515 4.640 0.003 0.000 0.239 136 D C 0.876 177.176 176.300 0.001 0.000 1.144 136 D CA 0.463 54.472 54.000 0.015 0.000 0.869 136 D CB 0.870 41.687 40.800 0.029 0.000 1.160 136 D HN 0.009 nan 8.370 nan 0.000 0.484 137 K N 3.692 124.093 120.400 0.001 0.000 2.097 137 K HA -0.210 4.112 4.320 0.003 0.000 0.206 137 K C 0.938 177.527 176.600 -0.018 0.000 1.049 137 K CA 1.334 57.617 56.287 -0.006 0.000 0.933 137 K CB 0.093 32.591 32.500 -0.002 0.000 0.717 137 K HN 0.452 nan 8.250 nan 0.000 0.442 138 E N -0.962 119.223 120.200 -0.025 0.000 2.502 138 E HA 0.092 4.444 4.350 0.003 0.000 0.194 138 E C 0.794 177.354 176.600 -0.067 0.000 1.062 138 E CA 0.602 56.974 56.400 -0.047 0.000 0.867 138 E CB 0.203 29.869 29.700 -0.058 0.000 0.888 138 E HN 0.576 nan 8.360 nan 0.000 0.510 139 G N 1.537 110.305 108.800 -0.053 0.000 2.131 139 G HA2 -0.239 3.723 3.960 0.003 0.000 0.223 139 G HA3 -0.239 3.723 3.960 0.003 0.000 0.223 139 G C -0.473 174.386 174.900 -0.069 0.000 0.990 139 G CA -0.055 45.012 45.100 -0.054 0.000 0.671 139 G HN 0.355 nan 8.290 nan 0.000 0.521 140 N N 0.476 119.127 118.700 -0.083 0.000 2.531 140 N HA 0.532 5.274 4.740 0.003 0.000 0.268 140 N C 0.369 175.938 175.510 0.098 0.000 1.023 140 N CA -0.121 52.882 53.050 -0.078 0.000 0.896 140 N CB 1.971 40.209 38.487 -0.415 0.000 1.233 140 N HN 0.405 nan 8.380 nan 0.000 0.512 141 G N 1.003 109.865 108.800 0.104 0.000 2.503 141 G HA2 0.408 4.370 3.960 0.003 0.000 0.257 141 G HA3 0.408 4.370 3.960 0.003 0.000 0.257 141 G C 0.545 175.524 174.900 0.131 0.000 1.214 141 G CA -0.202 44.957 45.100 0.100 0.000 0.839 141 G HN 0.510 nan 8.290 nan 0.000 0.559 142 V N -0.206 119.749 119.914 0.067 0.000 3.886 142 V HA -0.218 3.904 4.120 0.003 0.000 0.527 142 V C -0.156 175.917 176.094 -0.034 0.000 1.208 142 V CA 1.627 63.932 62.300 0.007 0.000 2.156 142 V CB -0.130 31.673 31.823 -0.033 0.000 2.378 142 V HN 1.640 nan 8.190 nan 0.000 0.525 143 L N 1.953 123.086 121.223 -0.150 0.000 2.514 143 L HA 0.452 4.794 4.340 0.003 0.000 0.257 143 L C 0.363 177.076 176.870 -0.261 0.000 1.101 143 L CA 0.162 54.795 54.840 -0.345 0.000 0.911 143 L CB 0.584 42.444 42.059 -0.333 0.000 1.162 143 L HN 0.588 nan 8.230 nan 0.000 0.477 144 I N 0.818 121.251 120.570 -0.228 0.000 2.052 144 I HA -0.216 3.955 4.170 0.003 0.000 0.235 144 I C 0.992 177.001 176.117 -0.179 0.000 1.046 144 I CA 1.780 62.976 61.300 -0.173 0.000 1.308 144 I CB -0.000 37.926 38.000 -0.122 0.000 1.031 144 I HN 0.741 nan 8.210 nan 0.000 0.395 145 C N -0.211 118.989 119.300 -0.166 0.000 3.311 145 C HA 0.464 4.925 4.460 0.003 0.000 0.325 145 C C -1.161 173.767 174.990 -0.103 0.000 1.352 145 C CA -0.931 58.016 59.018 -0.117 0.000 1.308 145 C CB 1.885 29.576 27.740 -0.082 0.000 1.619 145 C HN 0.335 nan 8.230 nan 0.000 0.469 146 K N 2.383 122.747 120.400 -0.060 0.000 2.259 146 K HA 0.790 5.112 4.320 0.003 0.000 0.252 146 K C -1.375 175.219 176.600 -0.010 0.000 0.936 146 K CA -0.397 55.865 56.287 -0.042 0.000 0.810 146 K CB 1.784 34.262 32.500 -0.037 0.000 1.143 146 K HN 0.606 nan 8.250 nan 0.000 0.427 147 L N 1.989 123.209 121.223 -0.004 0.000 2.354 147 L HA 0.534 4.876 4.340 0.003 0.000 0.269 147 L C 0.610 177.478 176.870 -0.003 0.000 1.005 147 L CA -0.979 53.866 54.840 0.009 0.000 0.819 147 L CB 1.858 43.929 42.059 0.021 0.000 1.311 147 L HN 0.556 nan 8.230 nan 0.000 0.423 148 R N 0.910 121.413 120.500 0.005 0.000 2.716 148 R HA 0.184 4.526 4.340 0.003 0.000 0.202 148 R C 1.289 177.570 176.300 -0.031 0.000 1.114 148 R CA -0.327 55.770 56.100 -0.005 0.000 1.084 148 R CB 0.378 30.683 30.300 0.010 0.000 1.282 148 R HN 0.576 nan 8.270 nan 0.000 0.506 149 K N -0.304 120.078 120.400 -0.030 0.000 1.973 149 K HA -0.055 4.267 4.320 0.003 0.000 0.210 149 K C 1.447 177.998 176.600 -0.081 0.000 1.045 149 K CA 1.754 58.000 56.287 -0.069 0.000 0.937 149 K CB -0.601 31.873 32.500 -0.044 0.000 0.721 149 K HN 0.680 nan 8.250 nan 0.000 0.438 150 G N 1.717 110.532 108.800 0.025 0.000 3.383 150 G HA2 0.026 3.988 3.960 0.003 0.000 0.251 150 G HA3 0.026 3.988 3.960 0.003 0.000 0.251 150 G C -0.242 174.825 174.900 0.279 0.000 1.203 150 G CA -0.220 44.977 45.100 0.161 0.000 0.852 150 G HN 0.334 nan 8.290 nan 0.000 0.531 151 Q N 0.530 120.446 119.800 0.194 0.000 2.290 151 Q HA 0.368 4.710 4.340 0.003 0.000 0.259 151 Q C -0.731 175.442 176.000 0.287 0.000 0.941 151 Q CA -0.267 55.651 55.803 0.191 0.000 0.912 151 Q CB 2.152 30.946 28.738 0.094 0.000 1.244 151 Q HN 0.307 nan 8.270 nan 0.000 0.441 152 E N 2.179 122.514 120.200 0.226 0.000 2.221 152 E HA 0.588 4.940 4.350 0.003 0.000 0.268 152 E C -1.673 174.983 176.600 0.093 0.000 0.933 152 E CA -0.912 55.600 56.400 0.187 0.000 0.809 152 E CB 1.407 31.117 29.700 0.018 0.000 1.190 152 E HN 0.282 nan 8.360 nan 0.000 0.406 153 L N 2.965 124.235 121.223 0.078 0.000 2.505 153 L HA 0.439 4.781 4.340 0.003 0.000 0.266 153 L C -1.800 175.088 176.870 0.031 0.000 0.954 153 L CA -0.366 54.499 54.840 0.043 0.000 0.852 153 L CB 1.749 43.831 42.059 0.039 0.000 1.282 153 L HN 0.357 nan 8.230 nan 0.000 0.403 154 K N 4.767 125.175 120.400 0.014 0.000 2.640 154 K HA 0.727 5.048 4.320 0.003 0.000 0.245 154 K C -1.804 174.798 176.600 0.004 0.000 0.962 154 K CA -0.176 56.115 56.287 0.007 0.000 0.896 154 K CB 0.843 33.341 32.500 -0.004 0.000 1.147 154 K HN 0.639 nan 8.250 nan 0.000 0.445 155 L N 1.685 122.910 121.223 0.003 0.000 2.271 155 L HA 0.689 5.030 4.340 0.003 0.000 0.265 155 L C -0.482 176.385 176.870 -0.005 0.000 1.013 155 L CA -1.073 53.766 54.840 -0.002 0.000 0.820 155 L CB 2.551 44.604 42.059 -0.009 0.000 1.352 155 L HN 0.576 nan 8.230 nan 0.000 0.443 156 T N -0.630 113.919 114.554 -0.008 0.000 3.223 156 T HA 0.233 4.585 4.350 0.003 0.000 0.334 156 T C -0.671 174.010 174.700 -0.032 0.000 0.940 156 T CA -0.531 61.560 62.100 -0.015 0.000 1.272 156 T CB 0.174 69.042 68.868 0.001 0.000 0.982 156 T HN 0.478 nan 8.240 nan 0.000 0.512 157 C N 2.265 121.536 119.300 -0.048 0.000 2.394 157 C HA 0.637 5.099 4.460 0.003 0.000 0.362 157 C C 0.880 175.805 174.990 -0.108 0.000 1.268 157 C CA -1.097 57.881 59.018 -0.067 0.000 1.828 157 C CB -0.652 27.049 27.740 -0.066 0.000 2.442 157 C HN 0.636 nan 8.230 nan 0.000 0.549 158 V N 3.676 123.500 119.914 -0.150 0.000 2.364 158 V HA 0.582 4.703 4.120 0.003 0.000 0.272 158 V C 0.708 176.720 176.094 -0.137 0.000 1.036 158 V CA 0.045 62.190 62.300 -0.257 0.000 0.880 158 V CB 0.876 32.374 31.823 -0.541 0.000 0.991 158 V HN 1.088 nan 8.190 nan 0.000 0.460 159 A N 6.246 129.006 122.820 -0.100 0.000 2.303 159 A HA 0.810 5.131 4.320 0.003 0.000 0.317 159 A C -0.018 177.584 177.584 0.030 0.000 1.149 159 A CA -0.589 51.433 52.037 -0.025 0.000 0.822 159 A CB 0.853 19.832 19.000 -0.035 0.000 1.131 159 A HN 0.834 nan 8.150 nan 0.000 0.493 160 K N 0.373 120.862 120.400 0.148 0.000 2.261 160 K HA 0.490 4.812 4.320 0.003 0.000 0.242 160 K C -0.806 175.877 176.600 0.139 0.000 1.083 160 K CA -0.946 55.425 56.287 0.141 0.000 0.880 160 K CB 1.640 34.244 32.500 0.173 0.000 1.353 160 K HN 0.615 nan 8.250 nan 0.000 0.486 161 K N 0.327 120.656 120.400 -0.118 0.000 2.201 161 K HA 0.456 4.778 4.320 0.003 0.000 0.278 161 K C -0.712 175.432 176.600 -0.760 0.000 1.027 161 K CA -0.304 55.731 56.287 -0.419 0.000 0.909 161 K CB 1.112 33.168 32.500 -0.740 0.000 1.062 161 K HN 0.751 nan 8.250 nan 0.000 0.465 162 G N 2.802 110.941 108.800 -1.101 0.000 2.649 162 G HA2 0.562 4.524 3.960 0.003 0.000 0.290 162 G HA3 0.562 4.524 3.960 0.003 0.000 0.290 162 G C -1.690 172.712 174.900 -0.831 0.000 1.426 162 G CA -0.889 43.175 45.100 -1.726 0.000 0.794 162 G HN 0.484 nan 8.290 nan 0.000 0.483 163 I N -0.165 120.122 120.570 -0.472 0.000 2.646 163 I HA 0.627 4.798 4.170 0.003 0.000 0.299 163 I C 1.329 177.533 176.117 0.145 0.000 1.036 163 I CA -0.786 60.480 61.300 -0.057 0.000 1.074 163 I CB 1.887 39.874 38.000 -0.022 0.000 1.258 163 I HN 0.643 nan 8.210 nan 0.000 0.430 164 A N 3.400 126.324 122.820 0.174 0.000 2.076 164 A HA -0.127 4.195 4.320 0.003 0.000 0.220 164 A C 2.015 179.699 177.584 0.166 0.000 1.160 164 A CA 1.414 53.564 52.037 0.189 0.000 0.653 164 A CB -0.598 18.477 19.000 0.124 0.000 0.801 164 A HN 0.808 nan 8.150 nan 0.000 0.455 165 K N -0.546 119.923 120.400 0.115 0.000 2.032 165 K HA -0.149 4.173 4.320 0.003 0.000 0.209 165 K C 1.559 178.242 176.600 0.138 0.000 1.048 165 K CA 1.413 57.758 56.287 0.095 0.000 0.927 165 K CB -0.065 32.465 32.500 0.049 0.000 0.712 165 K HN 0.427 nan 8.250 nan 0.000 0.441 166 E N 0.253 120.550 120.200 0.162 0.000 2.445 166 E HA -0.037 4.314 4.350 0.003 0.000 0.189 166 E C -0.937 175.974 176.600 0.518 0.000 1.069 166 E CA 0.155 56.687 56.400 0.220 0.000 0.871 166 E CB -0.060 29.671 29.700 0.052 0.000 0.991 166 E HN 0.328 nan 8.360 nan 0.000 0.481 167 H N -2.741 116.531 119.070 0.336 0.000 4.620 167 H HA -0.023 4.535 4.556 0.003 0.000 0.635 167 H C -0.605 174.852 175.328 0.215 0.000 1.853 167 H CA 0.194 56.400 56.048 0.263 0.000 1.709 167 H CB -0.230 29.677 29.762 0.243 0.000 3.716 167 H HN -0.013 nan 8.280 nan 0.000 0.560 168 A N 4.972 127.966 122.820 0.291 0.000 2.264 168 A HA -0.121 4.201 4.320 0.003 0.000 0.207 168 A C 2.010 179.476 177.584 -0.197 0.000 1.196 168 A CA 0.974 53.047 52.037 0.059 0.000 0.778 168 A CB -0.535 18.532 19.000 0.111 0.000 0.779 168 A HN 0.675 nan 8.150 nan 0.000 0.483 169 K N -1.399 118.580 120.400 -0.703 0.000 2.103 169 K HA -0.120 4.202 4.320 0.003 0.000 0.204 169 K C 1.164 177.516 176.600 -0.412 0.000 1.052 169 K CA 0.939 56.815 56.287 -0.685 0.000 0.945 169 K CB -0.246 31.612 32.500 -1.070 0.000 0.722 169 K HN 0.532 nan 8.250 nan 0.000 0.443 170 W N 2.900 124.061 121.300 -0.232 0.000 3.310 170 W HA 0.202 4.862 4.660 0.000 0.000 0.259 170 W C 0.334 176.808 176.519 -0.075 0.000 1.324 170 W CA 0.210 57.483 57.345 -0.120 0.000 1.636 170 W CB -0.680 28.733 29.460 -0.077 0.000 1.104 170 W HN 0.175 nan 8.180 nan 0.000 0.722 171 G N 2.389 111.241 108.800 0.087 0.000 2.334 171 G HA2 0.162 4.123 3.960 0.003 0.000 0.261 171 G HA3 0.162 4.123 3.960 0.003 0.000 0.261 171 G C -1.731 173.197 174.900 0.046 0.000 1.257 171 G CA -0.515 44.623 45.100 0.063 0.000 0.935 171 G HN -0.058 nan 8.290 nan 0.000 0.480 172 P HA 0.251 nan 4.420 nan 0.000 0.268 172 P C 0.907 178.231 177.300 0.040 0.000 1.329 172 P CA 0.401 63.529 63.100 0.047 0.000 0.899 172 P CB 1.344 33.076 31.700 0.054 0.000 1.378 173 A N -0.509 122.334 122.820 0.039 0.000 1.988 173 A HA 0.694 5.016 4.320 0.003 0.000 0.198 173 A C 1.329 178.934 177.584 0.036 0.000 1.507 173 A CA 1.258 53.321 52.037 0.042 0.000 0.901 173 A CB -0.466 18.563 19.000 0.048 0.000 1.007 173 A HN 0.193 nan 8.150 nan 0.000 0.502 174 A N -0.777 122.060 122.820 0.029 0.000 5.135 174 A HA 0.149 4.471 4.320 0.003 0.000 0.292 174 A C 0.933 178.535 177.584 0.029 0.000 2.079 174 A CA 1.236 53.288 52.037 0.025 0.000 0.716 174 A CB -1.895 17.118 19.000 0.023 0.000 1.208 174 A HN 2.283 nan 8.150 nan 0.000 0.351 175 A N -0.161 122.677 122.820 0.031 0.000 2.258 175 A HA 0.678 5.000 4.320 0.003 0.000 0.316 175 A C -0.300 177.309 177.584 0.041 0.000 1.279 175 A CA 0.087 52.143 52.037 0.032 0.000 0.876 175 A CB 0.049 19.066 19.000 0.028 0.000 1.170 175 A HN 1.084 nan 8.150 nan 0.000 0.520 176 I N 3.194 123.792 120.570 0.046 0.000 2.359 176 I HA 0.182 4.354 4.170 0.003 0.000 0.284 176 I C -0.024 176.147 176.117 0.089 0.000 1.018 176 I CA -0.121 61.217 61.300 0.063 0.000 1.173 176 I CB 1.244 39.285 38.000 0.068 0.000 1.326 176 I HN 0.686 nan 8.210 nan 0.000 0.462 177 E N 6.378 126.625 120.200 0.079 0.000 2.354 177 E HA 0.430 4.781 4.350 0.003 0.000 0.269 177 E C -1.051 175.657 176.600 0.179 0.000 1.036 177 E CA -0.270 56.190 56.400 0.100 0.000 0.876 177 E CB 1.759 31.485 29.700 0.044 0.000 1.009 177 E HN 0.432 nan 8.360 nan 0.000 0.416 178 F N 1.858 121.817 119.950 0.015 0.000 2.749 178 F HA 0.213 4.742 4.527 0.003 0.000 0.339 178 F C -1.413 174.442 175.800 0.093 0.000 1.211 178 F CA -0.289 57.749 58.000 0.064 0.000 1.099 178 F CB 1.309 40.350 39.000 0.068 0.000 1.359 178 F HN 0.476 nan 8.300 nan 0.000 0.549 179 E N 5.502 125.619 120.200 -0.138 0.000 2.363 179 E HA 0.382 4.733 4.350 0.003 0.000 0.281 179 E C -2.148 174.411 176.600 -0.068 0.000 0.953 179 E CA -0.717 55.637 56.400 -0.076 0.000 0.778 179 E CB 2.426 32.059 29.700 -0.111 0.000 1.220 179 E HN 0.603 nan 8.360 nan 0.000 0.431 180 Y N 1.321 121.535 120.300 -0.144 0.000 2.492 180 Y HA 0.536 5.088 4.550 0.003 0.000 0.346 180 Y C -0.872 174.906 175.900 -0.203 0.000 0.997 180 Y CA -1.065 56.911 58.100 -0.206 0.000 1.025 180 Y CB 1.373 39.620 38.460 -0.356 0.000 1.263 180 Y HN 0.562 nan 8.280 nan 0.000 0.454 181 D N 3.470 123.844 120.400 -0.044 0.000 3.908 181 D HA -0.134 4.508 4.640 0.003 0.000 0.237 181 D C -2.283 173.867 176.300 -0.251 0.000 1.091 181 D CA 0.435 54.393 54.000 -0.070 0.000 1.147 181 D CB 0.115 40.968 40.800 0.088 0.000 0.857 181 D HN 0.510 nan 8.370 nan 0.000 0.410 182 P HA -0.062 nan 4.420 nan 0.000 0.214 182 P C 0.198 177.222 177.300 -0.462 0.000 1.163 182 P CA 1.504 64.236 63.100 -0.612 0.000 0.883 182 P CB -0.016 31.092 31.700 -0.987 0.000 0.788 183 W N -0.269 120.964 121.300 -0.111 0.000 2.175 183 W HA 0.413 5.075 4.660 0.003 0.000 0.350 183 W C -0.001 176.441 176.519 -0.128 0.000 0.877 183 W CA -1.326 55.958 57.345 -0.101 0.000 1.544 183 W CB -1.739 27.679 29.460 -0.071 0.000 1.585 183 W HN -0.146 nan 8.180 nan 0.000 0.347 184 N N 2.586 121.270 118.700 -0.027 0.000 3.057 184 N HA -0.265 4.477 4.740 0.003 0.000 0.293 184 N C 1.187 176.718 175.510 0.035 0.000 1.072 184 N CA 0.674 53.673 53.050 -0.085 0.000 0.879 184 N CB 0.100 38.373 38.487 -0.356 0.000 0.905 184 N HN 0.483 nan 8.380 nan 0.000 0.622 185 K N -0.097 120.385 120.400 0.136 0.000 2.217 185 K HA -0.059 4.263 4.320 0.003 0.000 0.202 185 K C 1.093 177.847 176.600 0.256 0.000 1.051 185 K CA 0.768 57.160 56.287 0.175 0.000 0.952 185 K CB 0.194 32.798 32.500 0.172 0.000 0.736 185 K HN 0.248 nan 8.250 nan 0.000 0.453 186 L N 0.806 122.201 121.223 0.287 0.000 2.477 186 L HA 0.053 4.394 4.340 0.003 0.000 0.220 186 L C 0.061 177.132 176.870 0.335 0.000 1.106 186 L CA 0.785 55.873 54.840 0.414 0.000 0.851 186 L CB -0.164 42.261 42.059 0.611 0.000 0.994 186 L HN 0.029 nan 8.230 nan 0.000 0.462 187 K N -0.009 120.481 120.400 0.151 0.000 3.244 187 K HA -0.261 4.061 4.320 0.003 0.000 0.270 187 K C 0.434 177.005 176.600 -0.048 0.000 1.016 187 K CA 0.315 56.567 56.287 -0.059 0.000 0.754 187 K CB -1.869 30.460 32.500 -0.284 0.000 1.326 187 K HN 0.444 nan 8.250 nan 0.000 0.465 188 H N -0.377 118.714 119.070 0.035 0.000 2.563 188 H HA 0.040 4.597 4.556 0.003 0.000 0.264 188 H C 0.444 175.804 175.328 0.052 0.000 0.957 188 H CA 0.899 57.003 56.048 0.093 0.000 1.173 188 H CB 0.835 30.722 29.762 0.207 0.000 1.420 188 H HN 0.297 nan 8.280 nan 0.000 0.551 189 T N 0.023 114.627 114.554 0.083 0.000 2.907 189 T HA 0.147 4.499 4.350 0.003 0.000 0.292 189 T C -0.625 174.080 174.700 0.008 0.000 1.043 189 T CA -0.867 61.279 62.100 0.076 0.000 1.003 189 T CB 2.872 71.837 68.868 0.162 0.000 1.084 189 T HN -0.008 nan 8.240 nan 0.000 0.483 190 D N 1.113 121.562 120.400 0.081 0.000 2.280 190 D HA 0.250 4.892 4.640 0.003 0.000 0.236 190 D C -0.892 175.573 176.300 0.276 0.000 1.082 190 D CA -0.441 53.616 54.000 0.095 0.000 0.834 190 D CB 0.564 41.420 40.800 0.093 0.000 1.100 190 D HN 0.298 nan 8.370 nan 0.000 0.486 191 Y N 2.518 122.819 120.300 0.003 0.000 2.436 191 Y HA 0.078 4.630 4.550 0.003 0.000 0.336 191 Y C 0.488 176.628 175.900 0.400 0.000 1.049 191 Y CA -1.347 56.772 58.100 0.031 0.000 1.294 191 Y CB 0.031 38.390 38.460 -0.168 0.000 1.179 191 Y HN 0.351 nan 8.280 nan 0.000 0.520 192 W N 8.008 129.565 121.300 0.430 0.000 2.397 192 W HA 0.252 4.914 4.660 0.003 0.000 0.327 192 W C -0.797 176.058 176.519 0.560 0.000 1.421 192 W CA -0.179 57.403 57.345 0.395 0.000 1.288 192 W CB 0.032 29.679 29.460 0.313 0.000 1.312 192 W HN 0.527 nan 8.180 nan 0.000 0.559 193 Y N 2.454 122.832 120.300 0.130 0.000 2.665 193 Y HA 0.527 5.079 4.550 0.003 0.000 0.336 193 Y C 0.285 175.987 175.900 -0.329 0.000 1.085 193 Y CA -1.160 57.015 58.100 0.125 0.000 1.096 193 Y CB 1.532 40.096 38.460 0.173 0.000 1.301 193 Y HN 0.475 nan 8.280 nan 0.000 0.493 194 E N -0.881 119.278 120.200 -0.068 0.000 2.441 194 E HA 0.089 4.441 4.350 0.003 0.000 0.207 194 E C 0.482 177.087 176.600 0.008 0.000 0.803 194 E CA 0.515 56.796 56.400 -0.198 0.000 1.240 194 E CB 0.708 30.404 29.700 -0.006 0.000 1.233 194 E HN 0.905 nan 8.360 nan 0.000 0.590 195 Q N -0.286 119.628 119.800 0.191 0.000 2.361 195 Q HA 0.146 4.488 4.340 0.003 0.000 0.182 195 Q C -0.645 175.516 176.000 0.269 0.000 0.650 195 Q CA 0.332 56.260 55.803 0.210 0.000 0.842 195 Q CB 0.929 29.733 28.738 0.110 0.000 1.211 195 Q HN -0.122 nan 8.270 nan 0.000 0.502 196 D N -0.245 120.277 120.400 0.203 0.000 2.438 196 D HA 0.210 4.852 4.640 0.003 0.000 0.257 196 D C 0.379 176.790 176.300 0.185 0.000 1.148 196 D CA 0.005 54.079 54.000 0.124 0.000 0.902 196 D CB 0.958 41.810 40.800 0.087 0.000 1.062 196 D HN 0.130 nan 8.370 nan 0.000 0.518 197 S N 2.879 118.677 115.700 0.163 0.000 2.422 197 S HA -0.352 4.119 4.470 0.003 0.000 0.241 197 S C 1.747 176.598 174.600 0.419 0.000 1.076 197 S CA 2.178 60.596 58.200 0.362 0.000 1.066 197 S CB -0.054 63.250 63.200 0.172 0.000 0.890 197 S HN 0.530 nan 8.310 nan 0.000 0.465 198 A N -0.191 122.775 122.820 0.245 0.000 2.095 198 A HA 0.292 4.613 4.320 0.003 0.000 0.212 198 A C 2.065 179.768 177.584 0.199 0.000 1.162 198 A CA 0.756 52.933 52.037 0.233 0.000 0.753 198 A CB -0.269 18.817 19.000 0.143 0.000 0.840 198 A HN 0.534 nan 8.150 nan 0.000 0.468 199 K N -0.378 120.117 120.400 0.159 0.000 2.356 199 K HA 0.060 4.382 4.320 0.003 0.000 0.195 199 K C 1.421 178.087 176.600 0.110 0.000 1.037 199 K CA 0.732 57.089 56.287 0.117 0.000 1.014 199 K CB 0.138 32.689 32.500 0.084 0.000 0.815 199 K HN 0.566 nan 8.250 nan 0.000 0.507 200 E N -0.887 119.400 120.200 0.146 0.000 2.102 200 E HA -0.031 4.321 4.350 0.003 0.000 0.190 200 E C -0.470 176.107 176.600 -0.039 0.000 0.971 200 E CA 0.340 56.772 56.400 0.053 0.000 0.821 200 E CB 0.215 29.967 29.700 0.087 0.000 0.777 200 E HN 0.121 nan 8.360 nan 0.000 0.460 201 W N 2.061 123.415 121.300 0.089 0.000 2.365 201 W HA 0.257 4.918 4.660 0.003 0.000 0.316 201 W C -2.044 174.499 176.519 0.041 0.000 1.164 201 W CA -1.917 55.443 57.345 0.026 0.000 1.204 201 W CB 0.723 30.180 29.460 -0.006 0.000 1.213 201 W HN -0.005 nan 8.180 nan 0.000 0.539 202 P HA 0.257 nan 4.420 nan 0.000 0.287 202 P C -1.296 176.071 177.300 0.113 0.000 1.279 202 P CA -0.797 62.386 63.100 0.137 0.000 0.867 202 P CB 1.011 32.746 31.700 0.060 0.000 1.127 203 Q N 0.307 120.139 119.800 0.053 0.000 2.332 203 Q HA 0.340 4.682 4.340 0.003 0.000 0.263 203 Q C 0.153 176.090 176.000 -0.106 0.000 0.979 203 Q CA -0.081 55.694 55.803 -0.046 0.000 0.885 203 Q CB 0.433 29.137 28.738 -0.057 0.000 1.218 203 Q HN 0.485 nan 8.270 nan 0.000 0.405 204 S N 1.167 116.748 115.700 -0.198 0.000 2.554 204 S HA 0.196 4.667 4.470 0.003 0.000 0.278 204 S C 0.668 175.087 174.600 -0.302 0.000 1.242 204 S CA -0.941 57.130 58.200 -0.214 0.000 1.051 204 S CB 1.698 64.762 63.200 -0.227 0.000 0.986 204 S HN 0.769 nan 8.310 nan 0.000 0.502 205 K N 2.069 122.321 120.400 -0.245 0.000 2.228 205 K HA -0.229 4.093 4.320 0.003 0.000 0.205 205 K C 1.247 177.543 176.600 -0.507 0.000 1.045 205 K CA 1.739 57.850 56.287 -0.293 0.000 0.931 205 K CB -0.344 32.043 32.500 -0.190 0.000 0.727 205 K HN 0.629 nan 8.250 nan 0.000 0.458 206 N N 0.456 118.843 118.700 -0.521 0.000 2.417 206 N HA -0.184 4.558 4.740 0.003 0.000 0.187 206 N C 1.486 176.522 175.510 -0.790 0.000 1.027 206 N CA 1.189 53.807 53.050 -0.719 0.000 0.891 206 N CB -0.601 37.367 38.487 -0.865 0.000 0.956 206 N HN 0.325 nan 8.380 nan 0.000 0.442 207 C N 0.984 119.835 119.300 -0.749 0.000 2.422 207 C HA -0.056 4.406 4.460 0.003 0.000 0.279 207 C C 2.386 177.100 174.990 -0.461 0.000 1.305 207 C CA 0.243 58.703 59.018 -0.930 0.000 1.757 207 C CB -0.830 26.193 27.740 -1.195 0.000 1.962 207 C HN 0.521 nan 8.230 nan 0.000 0.499 208 E N -0.417 119.569 120.200 -0.357 0.000 2.118 208 E HA -0.223 4.129 4.350 0.003 0.000 0.195 208 E C 1.378 178.074 176.600 0.159 0.000 0.992 208 E CA 1.518 57.870 56.400 -0.079 0.000 0.804 208 E CB -0.251 29.370 29.700 -0.133 0.000 0.741 208 E HN 0.819 nan 8.360 nan 0.000 0.458 209 Y N 0.323 120.666 120.300 0.072 0.000 2.529 209 Y HA 0.122 4.674 4.550 0.003 0.000 0.290 209 Y C 0.865 176.874 175.900 0.182 0.000 1.177 209 Y CA -0.492 57.698 58.100 0.150 0.000 1.305 209 Y CB 0.297 38.904 38.460 0.245 0.000 1.047 209 Y HN -0.064 nan 8.280 nan 0.000 0.522 210 E N 0.217 120.587 120.200 0.283 0.000 2.299 210 E HA 0.150 4.501 4.350 0.003 0.000 0.265 210 E C -1.040 175.812 176.600 0.420 0.000 0.911 210 E CA -0.971 55.617 56.400 0.313 0.000 0.789 210 E CB 1.311 31.180 29.700 0.282 0.000 1.246 210 E HN 0.044 nan 8.360 nan 0.000 0.427 211 D N 2.013 122.602 120.400 0.315 0.000 2.362 211 D HA 0.128 4.770 4.640 0.003 0.000 0.242 211 D C -2.100 174.230 176.300 0.050 0.000 1.132 211 D CA -1.218 52.892 54.000 0.183 0.000 0.907 211 D CB 0.275 41.117 40.800 0.070 0.000 1.195 211 D HN 0.083 nan 8.370 nan 0.000 0.429 212 P HA -0.019 nan 4.420 nan 0.000 0.273 212 P C -1.869 175.090 177.300 -0.569 0.000 1.248 212 P CA -0.330 62.316 63.100 -0.756 0.000 0.817 212 P CB -0.049 31.389 31.700 -0.437 0.000 0.995 213 P HA 0.129 nan 4.420 nan 0.000 0.272 213 P C -0.780 176.414 177.300 -0.176 0.000 1.276 213 P CA 0.183 63.105 63.100 -0.297 0.000 0.871 213 P CB -0.163 31.372 31.700 -0.276 0.000 1.313 214 N N 1.924 120.515 118.700 -0.183 0.000 2.607 214 N HA -0.192 4.550 4.740 0.003 0.000 0.285 214 N C 0.999 176.459 175.510 -0.084 0.000 1.151 214 N CA 1.082 54.061 53.050 -0.119 0.000 0.749 214 N CB -1.065 37.367 38.487 -0.092 0.000 0.923 214 N HN 0.413 nan 8.380 nan 0.000 0.552 215 E N -0.848 119.301 120.200 -0.085 0.000 2.571 215 E HA -0.385 3.967 4.350 0.003 0.000 0.249 215 E C 1.926 178.504 176.600 -0.037 0.000 1.061 215 E CA 2.132 58.496 56.400 -0.060 0.000 1.264 215 E CB -1.097 28.570 29.700 -0.055 0.000 1.145 215 E HN 0.575 nan 8.360 nan 0.000 0.484 216 G N 1.245 110.024 108.800 -0.034 0.000 2.527 216 G HA2 -0.188 3.773 3.960 0.003 0.000 0.219 216 G HA3 -0.188 3.773 3.960 0.003 0.000 0.219 216 G C 0.007 174.900 174.900 -0.013 0.000 1.117 216 G CA 0.769 45.856 45.100 -0.021 0.000 0.759 216 G HN 0.292 nan 8.290 nan 0.000 0.556 217 D N 1.439 121.828 120.400 -0.018 0.000 2.351 217 D HA 0.293 4.935 4.640 0.003 0.000 0.251 217 D C -1.988 174.323 176.300 0.018 0.000 1.137 217 D CA -0.911 53.083 54.000 -0.010 0.000 0.879 217 D CB 1.496 42.280 40.800 -0.028 0.000 1.181 217 D HN 0.130 nan 8.370 nan 0.000 0.448 218 P HA 0.150 nan 4.420 nan 0.000 0.278 218 P C -0.073 177.301 177.300 0.122 0.000 1.238 218 P CA -0.697 62.455 63.100 0.087 0.000 0.794 218 P CB 0.510 32.263 31.700 0.090 0.000 0.955 219 F N 2.314 122.287 119.950 0.037 0.000 2.604 219 F HA -0.081 4.448 4.527 0.003 0.000 0.390 219 F C 0.628 176.455 175.800 0.044 0.000 1.053 219 F CA 0.138 58.163 58.000 0.042 0.000 1.256 219 F CB -0.252 38.784 39.000 0.061 0.000 0.996 219 F HN 0.231 nan 8.300 nan 0.000 0.564 220 D N 6.520 126.540 120.400 -0.633 0.000 2.402 220 D HA -0.013 4.629 4.640 0.003 0.000 0.235 220 D C 0.578 176.090 176.300 -1.313 0.000 1.226 220 D CA -0.091 53.425 54.000 -0.806 0.000 0.918 220 D CB -0.050 40.489 40.800 -0.436 0.000 1.043 220 D HN 0.575 nan 8.370 nan 0.000 0.506 221 Y N 2.712 122.464 120.300 -0.913 0.000 2.184 221 Y HA 0.061 4.612 4.550 0.003 0.000 0.290 221 Y C 2.148 177.874 175.900 -0.290 0.000 1.129 221 Y CA 0.600 58.313 58.100 -0.645 0.000 1.144 221 Y CB -0.305 38.016 38.460 -0.233 0.000 0.995 221 Y HN 0.168 nan 8.280 nan 0.000 0.513 222 K N 1.314 121.490 120.400 -0.374 0.000 2.418 222 K HA 0.305 4.627 4.320 0.003 0.000 0.195 222 K C 0.852 177.376 176.600 -0.126 0.000 1.035 222 K CA 0.400 56.610 56.287 -0.128 0.000 1.003 222 K CB -0.173 32.281 32.500 -0.076 0.000 0.793 222 K HN 0.359 nan 8.250 nan 0.000 0.494 223 A N 1.110 123.813 122.820 -0.195 0.000 2.555 223 A HA -0.005 4.317 4.320 0.003 0.000 0.233 223 A C -0.008 177.573 177.584 -0.004 0.000 1.060 223 A CA 0.416 52.395 52.037 -0.096 0.000 0.759 223 A CB 0.274 19.210 19.000 -0.106 0.000 0.995 223 A HN 0.366 nan 8.150 nan 0.000 0.506 224 Q N -0.576 119.238 119.800 0.023 0.000 3.274 224 Q HA 0.636 4.978 4.340 0.003 0.000 0.303 224 Q C -0.448 175.579 176.000 0.044 0.000 1.005 224 Q CA -0.711 55.132 55.803 0.066 0.000 0.831 224 Q CB 1.885 30.658 28.738 0.059 0.000 1.538 224 Q HN 0.921 nan 8.270 nan 0.000 0.481 225 A N 1.291 124.129 122.820 0.029 0.000 2.279 225 A HA 0.437 4.759 4.320 0.003 0.000 0.306 225 A C -0.994 176.573 177.584 -0.028 0.000 1.300 225 A CA 0.026 52.020 52.037 -0.072 0.000 0.925 225 A CB 0.064 19.019 19.000 -0.075 0.000 1.152 225 A HN 0.497 nan 8.150 nan 0.000 0.544 226 D N 0.129 120.385 120.400 -0.240 0.000 2.687 226 D HA 0.640 5.281 4.640 0.003 0.000 0.264 226 D C -0.416 175.517 176.300 -0.612 0.000 1.091 226 D CA 0.384 54.274 54.000 -0.183 0.000 1.123 226 D CB 1.149 41.910 40.800 -0.065 0.000 1.407 226 D HN 0.591 nan 8.370 nan 0.000 0.591 227 T N 0.399 114.815 114.554 -0.231 0.000 1.972 227 T HA -0.211 4.140 4.350 0.003 0.000 0.577 227 T C -0.572 173.863 174.700 -0.441 0.000 0.896 227 T CA 0.527 62.478 62.100 -0.248 0.000 3.068 227 T CB -1.649 67.122 68.868 -0.161 0.000 1.801 227 T HN 0.196 nan 8.240 nan 0.000 0.401 228 F N 2.213 122.074 119.950 -0.148 0.000 2.375 228 F HA 0.484 5.013 4.527 0.003 0.000 0.361 228 F C 0.254 175.932 175.800 -0.203 0.000 1.117 228 F CA -1.431 56.488 58.000 -0.135 0.000 1.037 228 F CB 0.979 39.831 39.000 -0.246 0.000 1.192 228 F HN 0.377 nan 8.300 nan 0.000 0.452 229 Y N 4.334 124.568 120.300 -0.110 0.000 2.539 229 Y HA 0.461 5.013 4.550 0.003 0.000 0.352 229 Y C 0.285 176.060 175.900 -0.209 0.000 1.004 229 Y CA -0.569 57.460 58.100 -0.120 0.000 1.278 229 Y CB 0.119 38.525 38.460 -0.090 0.000 1.136 229 Y HN 0.495 nan 8.280 nan 0.000 0.528 230 M N 2.141 121.601 119.600 -0.233 0.000 2.796 230 M HA 0.440 4.921 4.480 0.003 0.000 0.303 230 M C -0.801 175.248 176.300 -0.418 0.000 1.240 230 M CA -0.848 54.247 55.300 -0.342 0.000 0.831 230 M CB 2.660 34.965 32.600 -0.493 0.000 1.750 230 M HN 0.588 nan 8.290 nan 0.000 0.484 231 N N -0.100 118.437 118.700 -0.271 0.000 2.578 231 N HA 0.431 5.172 4.740 0.003 0.000 0.282 231 N C -2.186 173.301 175.510 -0.037 0.000 1.119 231 N CA -0.434 52.528 53.050 -0.147 0.000 0.948 231 N CB 1.608 40.072 38.487 -0.037 0.000 1.546 231 N HN 0.378 nan 8.380 nan 0.000 0.525 232 V N 2.360 122.297 119.914 0.040 0.000 2.383 232 V HA 0.299 4.421 4.120 0.003 0.000 0.275 232 V C 0.521 176.666 176.094 0.085 0.000 1.036 232 V CA -0.397 61.958 62.300 0.092 0.000 0.889 232 V CB 1.118 33.038 31.823 0.161 0.000 0.985 232 V HN 0.679 nan 8.190 nan 0.000 0.459 233 E N 2.317 122.554 120.200 0.063 0.000 2.314 233 E HA 0.555 4.907 4.350 0.003 0.000 0.262 233 E C -0.274 176.358 176.600 0.053 0.000 1.093 233 E CA -0.228 56.204 56.400 0.053 0.000 0.908 233 E CB 1.574 31.299 29.700 0.040 0.000 1.091 233 E HN 0.825 nan 8.360 nan 0.000 0.425 234 S N 0.341 116.068 115.700 0.045 0.000 2.557 234 S HA 0.194 4.665 4.470 0.003 0.000 0.291 234 S C 0.604 175.221 174.600 0.028 0.000 1.116 234 S CA -0.874 57.350 58.200 0.040 0.000 0.992 234 S CB 1.592 64.817 63.200 0.042 0.000 1.028 234 S HN 0.267 nan 8.310 nan 0.000 0.484 235 V N 2.580 122.508 119.914 0.023 0.000 2.469 235 V HA 0.112 4.233 4.120 0.003 0.000 0.251 235 V C 2.130 178.231 176.094 0.012 0.000 1.064 235 V CA 2.023 64.330 62.300 0.012 0.000 1.066 235 V CB -1.488 30.336 31.823 0.002 0.000 0.667 235 V HN 1.573 nan 8.190 nan 0.000 0.461 236 G N -0.282 108.529 108.800 0.018 0.000 2.168 236 G HA2 -0.238 3.724 3.960 0.003 0.000 0.197 236 G HA3 -0.238 3.724 3.960 0.003 0.000 0.197 236 G C 0.907 175.818 174.900 0.018 0.000 0.997 236 G CA 0.779 45.890 45.100 0.018 0.000 0.658 236 G HN 0.723 nan 8.290 nan 0.000 0.513 237 S N -0.797 114.914 115.700 0.018 0.000 2.496 237 S HA 0.506 4.978 4.470 0.003 0.000 0.224 237 S C 0.840 175.456 174.600 0.026 0.000 0.996 237 S CA 0.575 58.788 58.200 0.021 0.000 0.927 237 S CB 0.407 63.617 63.200 0.018 0.000 0.774 237 S HN 0.586 nan 8.310 nan 0.000 0.524 238 I N 1.807 122.393 120.570 0.026 0.000 2.619 238 I HA 0.433 4.605 4.170 0.003 0.000 0.292 238 I C -2.899 173.234 176.117 0.026 0.000 1.100 238 I CA -2.825 58.490 61.300 0.026 0.000 1.043 238 I CB 2.557 40.574 38.000 0.028 0.000 1.239 238 I HN -0.095 nan 8.210 nan 0.000 0.420 239 P HA 0.044 nan 4.420 nan 0.000 0.269 239 P C 1.041 178.360 177.300 0.031 0.000 1.215 239 P CA -0.368 62.746 63.100 0.023 0.000 0.780 239 P CB 0.561 32.271 31.700 0.017 0.000 0.898 240 V N 1.648 121.585 119.914 0.038 0.000 2.225 240 V HA -0.399 3.723 4.120 0.003 0.000 0.252 240 V C 2.014 178.139 176.094 0.052 0.000 1.055 240 V CA 2.548 64.881 62.300 0.055 0.000 1.032 240 V CB -1.976 29.887 31.823 0.066 0.000 0.655 240 V HN 0.691 nan 8.190 nan 0.000 0.458 241 D N -0.152 120.267 120.400 0.032 0.000 2.191 241 D HA -0.348 4.294 4.640 0.003 0.000 0.190 241 D C 1.947 178.250 176.300 0.006 0.000 1.007 241 D CA 2.345 56.348 54.000 0.005 0.000 0.865 241 D CB -0.557 40.235 40.800 -0.013 0.000 0.929 241 D HN 0.603 nan 8.370 nan 0.000 0.447 242 Q N 0.248 120.056 119.800 0.013 0.000 2.297 242 Q HA 0.002 4.344 4.340 0.003 0.000 0.204 242 Q C 2.733 178.747 176.000 0.024 0.000 0.962 242 Q CA 0.285 56.096 55.803 0.013 0.000 0.879 242 Q CB -0.092 28.653 28.738 0.012 0.000 0.947 242 Q HN 0.377 nan 8.270 nan 0.000 0.462 243 V N 0.730 120.667 119.914 0.039 0.000 2.358 243 V HA -0.189 3.933 4.120 0.003 0.000 0.246 243 V C 2.409 178.539 176.094 0.060 0.000 1.047 243 V CA 1.669 64.000 62.300 0.052 0.000 1.035 243 V CB -0.728 31.133 31.823 0.064 0.000 0.658 243 V HN 0.275 nan 8.190 nan 0.000 0.452 244 V N -0.219 119.737 119.914 0.069 0.000 2.270 244 V HA -0.170 3.952 4.120 0.003 0.000 0.245 244 V C 2.265 178.370 176.094 0.019 0.000 1.043 244 V CA 2.491 64.832 62.300 0.068 0.000 1.014 244 V CB -0.219 31.647 31.823 0.073 0.000 0.645 244 V HN 0.287 nan 8.190 nan 0.000 0.447 245 V N 0.638 120.548 119.914 -0.006 0.000 2.295 245 V HA -0.228 3.894 4.120 0.003 0.000 0.246 245 V C 2.887 178.981 176.094 0.000 0.000 1.049 245 V CA 2.728 65.019 62.300 -0.015 0.000 1.024 245 V CB -1.061 30.748 31.823 -0.023 0.000 0.648 245 V HN 0.508 nan 8.190 nan 0.000 0.447 246 R N 0.085 120.591 120.500 0.010 0.000 2.115 246 R HA -0.064 4.278 4.340 0.003 0.000 0.230 246 R C 2.474 178.786 176.300 0.020 0.000 1.111 246 R CA 1.223 57.332 56.100 0.014 0.000 0.976 246 R CB -0.750 29.560 30.300 0.017 0.000 0.870 246 R HN 0.614 nan 8.270 nan 0.000 0.445 247 G N 1.338 110.156 108.800 0.029 0.000 2.459 247 G HA2 -0.259 3.702 3.960 0.003 0.000 0.217 247 G HA3 -0.259 3.702 3.960 0.003 0.000 0.217 247 G C 1.413 176.330 174.900 0.027 0.000 1.183 247 G CA 0.763 45.885 45.100 0.036 0.000 0.776 247 G HN 0.164 nan 8.290 nan 0.000 0.552 248 I N 0.575 121.158 120.570 0.022 0.000 2.163 248 I HA -0.199 3.973 4.170 0.003 0.000 0.243 248 I C 2.515 178.636 176.117 0.006 0.000 1.085 248 I CA 1.534 62.840 61.300 0.011 0.000 1.347 248 I CB -0.251 37.748 38.000 -0.002 0.000 1.044 248 I HN 0.131 nan 8.210 nan 0.000 0.408 249 D N 0.436 120.839 120.400 0.005 0.000 2.104 249 D HA -0.159 4.483 4.640 0.003 0.000 0.194 249 D C 2.074 178.378 176.300 0.007 0.000 0.994 249 D CA 1.991 55.993 54.000 0.004 0.000 0.830 249 D CB 0.122 40.925 40.800 0.004 0.000 0.959 249 D HN 0.319 nan 8.370 nan 0.000 0.452 250 T N 0.915 115.476 114.554 0.011 0.000 2.942 250 T HA -0.075 4.277 4.350 0.003 0.000 0.265 250 T C 1.915 176.620 174.700 0.008 0.000 1.062 250 T CA 0.252 62.360 62.100 0.013 0.000 1.139 250 T CB -0.104 68.775 68.868 0.019 0.000 0.883 250 T HN 0.059 nan 8.240 nan 0.000 0.468 251 L N 1.631 122.859 121.223 0.009 0.000 1.989 251 L HA -0.106 4.236 4.340 0.003 0.000 0.211 251 L C 2.617 179.487 176.870 0.001 0.000 1.071 251 L CA 1.971 56.813 54.840 0.004 0.000 0.749 251 L CB -0.890 41.173 42.059 0.006 0.000 0.890 251 L HN 0.227 nan 8.230 nan 0.000 0.431 252 Q N -0.460 119.341 119.800 0.001 0.000 2.077 252 Q HA -0.291 4.050 4.340 0.003 0.000 0.206 252 Q C 2.229 178.229 176.000 -0.001 0.000 0.989 252 Q CA 2.305 58.107 55.803 -0.001 0.000 0.853 252 Q CB -0.124 28.613 28.738 -0.002 0.000 0.907 252 Q HN 0.577 nan 8.270 nan 0.000 0.418 253 K N 0.487 120.887 120.400 0.001 0.000 1.978 253 K HA -0.218 4.104 4.320 0.003 0.000 0.214 253 K C 2.179 178.776 176.600 -0.004 0.000 1.049 253 K CA 2.018 58.305 56.287 0.000 0.000 0.939 253 K CB -0.246 32.257 32.500 0.004 0.000 0.721 253 K HN 0.302 nan 8.250 nan 0.000 0.441 254 K N 0.826 121.224 120.400 -0.005 0.000 2.362 254 K HA -0.044 4.278 4.320 0.003 0.000 0.200 254 K C 1.748 178.343 176.600 -0.009 0.000 1.046 254 K CA 0.885 57.166 56.287 -0.010 0.000 0.952 254 K CB 0.040 32.532 32.500 -0.012 0.000 0.753 254 K HN -0.108 nan 8.250 nan 0.000 0.466 255 V N 1.708 121.618 119.914 -0.006 0.000 2.307 255 V HA -0.203 3.919 4.120 0.003 0.000 0.245 255 V C 2.645 178.735 176.094 -0.006 0.000 1.045 255 V CA 1.923 64.219 62.300 -0.006 0.000 1.024 255 V CB -0.543 31.277 31.823 -0.005 0.000 0.651 255 V HN 0.575 nan 8.190 nan 0.000 0.449 256 A N 0.515 123.332 122.820 -0.006 0.000 1.940 256 A HA -0.219 4.103 4.320 0.003 0.000 0.219 256 A C 2.462 180.041 177.584 -0.007 0.000 1.176 256 A CA 2.284 54.317 52.037 -0.005 0.000 0.631 256 A CB -0.692 18.306 19.000 -0.004 0.000 0.814 256 A HN 0.700 nan 8.150 nan 0.000 0.446 257 S N -0.702 114.993 115.700 -0.010 0.000 2.561 257 S HA 0.078 4.549 4.470 0.003 0.000 0.225 257 S C 1.695 176.287 174.600 -0.013 0.000 0.977 257 S CA 0.767 58.959 58.200 -0.013 0.000 0.926 257 S CB -0.595 62.594 63.200 -0.018 0.000 0.769 257 S HN 0.491 nan 8.310 nan 0.000 0.533 258 I N 0.304 120.868 120.570 -0.011 0.000 2.233 258 I HA -0.083 4.089 4.170 0.003 0.000 0.243 258 I C 2.370 178.482 176.117 -0.007 0.000 1.093 258 I CA 0.751 62.046 61.300 -0.009 0.000 1.380 258 I CB -0.297 37.699 38.000 -0.008 0.000 1.067 258 I HN 0.309 nan 8.210 nan 0.000 0.413 259 L N 0.546 121.765 121.223 -0.006 0.000 1.994 259 L HA -0.214 4.128 4.340 0.003 0.000 0.208 259 L C 2.361 179.228 176.870 -0.005 0.000 1.071 259 L CA 1.691 56.528 54.840 -0.005 0.000 0.745 259 L CB -0.813 41.243 42.059 -0.004 0.000 0.892 259 L HN 0.192 nan 8.230 nan 0.000 0.431 260 L N -0.116 121.103 121.223 -0.006 0.000 1.990 260 L HA -0.208 4.134 4.340 0.003 0.000 0.213 260 L C 2.481 179.347 176.870 -0.007 0.000 1.072 260 L CA 2.365 57.201 54.840 -0.006 0.000 0.755 260 L CB -1.214 40.840 42.059 -0.007 0.000 0.889 260 L HN 0.222 nan 8.230 nan 0.000 0.432 261 A N -0.382 122.433 122.820 -0.009 0.000 1.948 261 A HA -0.218 4.103 4.320 0.003 0.000 0.220 261 A C 2.304 179.884 177.584 -0.007 0.000 1.177 261 A CA 2.282 54.314 52.037 -0.010 0.000 0.636 261 A CB -1.050 17.943 19.000 -0.011 0.000 0.815 261 A HN 0.597 nan 8.150 nan 0.000 0.449 262 L N -0.899 120.320 121.223 -0.006 0.000 2.027 262 L HA -0.159 4.183 4.340 0.003 0.000 0.206 262 L C 2.828 179.696 176.870 -0.004 0.000 1.074 262 L CA 1.821 56.658 54.840 -0.004 0.000 0.745 262 L CB -0.984 41.073 42.059 -0.003 0.000 0.898 262 L HN 0.397 nan 8.230 nan 0.000 0.433 263 T N -0.967 113.585 114.554 -0.004 0.000 2.759 263 T HA -0.262 4.090 4.350 0.003 0.000 0.269 263 T C 1.757 176.455 174.700 -0.003 0.000 1.042 263 T CA 1.282 63.380 62.100 -0.003 0.000 1.140 263 T CB -0.306 68.561 68.868 -0.003 0.000 0.864 263 T HN 0.403 nan 8.240 nan 0.000 0.455 264 Q N -0.080 119.717 119.800 -0.004 0.000 2.364 264 Q HA 0.103 4.444 4.340 0.003 0.000 0.209 264 Q C 2.025 178.023 176.000 -0.004 0.000 0.977 264 Q CA 0.944 56.745 55.803 -0.004 0.000 0.885 264 Q CB -0.271 28.463 28.738 -0.005 0.000 0.941 264 Q HN 0.475 nan 8.270 nan 0.000 0.464 265 M N -0.384 119.214 119.600 -0.004 0.000 2.534 265 M HA -0.026 4.456 4.480 0.003 0.000 0.263 265 M C 0.373 176.671 176.300 -0.002 0.000 1.152 265 M CA 0.519 55.817 55.300 -0.003 0.000 1.145 265 M CB 0.660 33.258 32.600 -0.004 0.000 1.333 265 M HN -0.049 nan 8.290 nan 0.000 0.477 266 D N 0.454 120.853 120.400 -0.002 0.000 2.389 266 D HA -0.169 4.473 4.640 0.003 0.000 0.221 266 D C 1.606 177.905 176.300 -0.001 0.000 0.974 266 D CA 0.712 54.711 54.000 -0.001 0.000 0.923 266 D CB 0.001 40.800 40.800 -0.001 0.000 0.892 266 D HN 0.303 nan 8.370 nan 0.000 0.518 267 Q N 0.211 120.010 119.800 -0.001 0.000 1.856 267 Q HA 0.008 4.350 4.340 0.003 0.000 0.228 267 Q C 0.319 176.319 176.000 -0.001 0.000 0.987 267 Q CA 1.376 57.178 55.803 -0.001 0.000 0.873 267 Q CB 0.205 28.942 28.738 -0.001 0.000 0.928 267 Q HN 0.112 nan 8.270 nan 0.000 0.425 268 D N 0.000 120.399 120.400 -0.001 0.000 6.856 268 D HA 0.000 4.642 4.640 0.003 0.000 0.175 268 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 268 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 268 D HN 0.000 nan 8.370 nan 0.000 0.683