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 3agm_1_A DATA FIRST_RESID 12 DATA SEQUENCE QESVKEFLAK AKEDFLKKWE SPAQNTAHLD QFERIKTLGT GSFGRVMLVK DATA SEQUENCE HKETGNHYAM KILDKQKVVK LKQIEHTLNE KRILQAVNFP FLVKLEFSFK DATA SEQUENCE DNSNLYMVME YVPGGEMFSH LRRIGRFSEP HARFYAAQIV LTFEYLHSLD DATA SEQUENCE LIYRDLKPEN LLIDQQGYIQ VTDFGFAKRV KGRTWXLCGT PEYLAPEIIL DATA SEQUENCE SKGYNKAVDW WALGVLIYEM AAGYPPFFAD QPIQIYEKIV SGKVRFPSHF DATA SEQUENCE SSDLKDLLRN LLQVDLTKRF GNLKNGVNDI KNHKWFATTD WIAIYQRKVE DATA SEQUENCE APFIPKFKGP GDTSNFDDYE EEEIRVXINE KCGKEFSEF 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 12 Q HA 0.000 nan 4.340 nan 0.000 0.214 12 Q C 0.000 175.996 176.000 -0.007 0.000 1.003 12 Q CA 0.000 55.792 55.803 -0.019 0.000 1.022 12 Q CB 0.000 28.725 28.738 -0.022 0.000 1.108 13 E N 0.632 120.833 120.200 0.000 0.000 2.150 13 E HA -0.088 4.279 4.350 0.029 0.000 0.193 13 E C 1.801 178.413 176.600 0.019 0.000 0.985 13 E CA 1.554 57.959 56.400 0.009 0.000 0.814 13 E CB 0.075 29.780 29.700 0.008 0.000 0.752 13 E HN 0.379 nan 8.360 nan 0.000 0.466 14 S N -0.112 115.596 115.700 0.013 0.000 2.402 14 S HA -0.081 4.406 4.470 0.029 0.000 0.229 14 S C 2.174 176.797 174.600 0.039 0.000 1.021 14 S CA 1.103 59.315 58.200 0.019 0.000 0.974 14 S CB -0.331 62.865 63.200 -0.007 0.000 0.800 14 S HN 0.025 nan 8.310 nan 0.000 0.484 15 V N 2.193 122.117 119.914 0.017 0.000 2.283 15 V HA -0.087 4.050 4.120 0.029 0.000 0.243 15 V C 2.746 178.910 176.094 0.117 0.000 1.039 15 V CA 2.127 64.454 62.300 0.045 0.000 1.016 15 V CB -0.885 30.933 31.823 -0.007 0.000 0.650 15 V HN 0.527 nan 8.190 nan 0.000 0.449 16 K N 0.839 121.276 120.400 0.061 0.000 2.044 16 K HA -0.252 4.085 4.320 0.029 0.000 0.210 16 K C 1.981 178.618 176.600 0.061 0.000 1.049 16 K CA 2.162 58.479 56.287 0.050 0.000 0.927 16 K CB -0.389 32.124 32.500 0.022 0.000 0.713 16 K HN 0.570 nan 8.250 nan 0.000 0.443 17 E N -0.933 119.308 120.200 0.068 0.000 2.077 17 E HA -0.159 4.209 4.350 0.029 0.000 0.193 17 E C 1.842 178.495 176.600 0.088 0.000 0.989 17 E CA 1.259 57.697 56.400 0.062 0.000 0.800 17 E CB -0.275 29.459 29.700 0.056 0.000 0.746 17 E HN 0.386 nan 8.360 nan 0.000 0.452 18 F N 1.226 121.171 119.950 -0.008 0.000 2.134 18 F HA -0.177 4.367 4.527 0.028 0.000 0.299 18 F C 1.800 177.628 175.800 0.047 0.000 1.097 18 F CA 1.310 59.313 58.000 0.004 0.000 1.264 18 F CB -0.029 38.942 39.000 -0.048 0.000 1.001 18 F HN -0.078 nan 8.300 nan 0.000 0.479 19 L N -0.240 121.034 121.223 0.085 0.000 2.156 19 L HA -0.113 4.244 4.340 0.029 0.000 0.208 19 L C 2.784 179.597 176.870 -0.097 0.000 1.095 19 L CA 0.891 55.721 54.840 -0.016 0.000 0.770 19 L CB -1.103 41.007 42.059 0.085 0.000 0.914 19 L HN 0.264 nan 8.230 nan 0.000 0.439 20 A N 0.404 123.191 122.820 -0.055 0.000 1.858 20 A HA -0.212 4.125 4.320 0.029 0.000 0.216 20 A C 2.330 179.873 177.584 -0.068 0.000 1.190 20 A CA 1.608 53.616 52.037 -0.049 0.000 0.617 20 A CB -0.333 18.656 19.000 -0.020 0.000 0.827 20 A HN 0.282 nan 8.150 nan 0.000 0.443 21 K N -0.293 120.051 120.400 -0.094 0.000 2.032 21 K HA -0.126 4.212 4.320 0.029 0.000 0.209 21 K C 2.314 178.841 176.600 -0.120 0.000 1.048 21 K CA 1.243 57.472 56.287 -0.097 0.000 0.927 21 K CB -0.399 32.038 32.500 -0.104 0.000 0.712 21 K HN 0.441 nan 8.250 nan 0.000 0.441 22 A N 1.852 124.529 122.820 -0.240 0.000 1.940 22 A HA -0.238 4.100 4.320 0.029 0.000 0.219 22 A C 2.078 179.644 177.584 -0.030 0.000 1.176 22 A CA 1.773 53.715 52.037 -0.159 0.000 0.631 22 A CB -0.389 18.462 19.000 -0.248 0.000 0.814 22 A HN 0.250 nan 8.150 nan 0.000 0.446 23 K N -0.343 120.019 120.400 -0.063 0.000 2.025 23 K HA -0.164 4.174 4.320 0.029 0.000 0.207 23 K C 1.963 178.612 176.600 0.080 0.000 1.049 23 K CA 1.544 57.829 56.287 -0.004 0.000 0.933 23 K CB -0.178 32.294 32.500 -0.047 0.000 0.714 23 K HN 0.625 nan 8.250 nan 0.000 0.438 24 E N 0.515 120.735 120.200 0.033 0.000 2.058 24 E HA -0.213 4.154 4.350 0.029 0.000 0.194 24 E C 1.714 178.348 176.600 0.057 0.000 0.997 24 E CA 1.676 58.099 56.400 0.039 0.000 0.801 24 E CB -0.056 29.652 29.700 0.014 0.000 0.746 24 E HN 0.341 nan 8.360 nan 0.000 0.450 25 D N 0.121 120.558 120.400 0.062 0.000 2.104 25 D HA -0.174 4.483 4.640 0.029 0.000 0.194 25 D C 1.633 178.007 176.300 0.124 0.000 0.994 25 D CA 0.800 54.847 54.000 0.079 0.000 0.830 25 D CB -0.427 40.421 40.800 0.080 0.000 0.959 25 D HN 0.097 nan 8.370 nan 0.000 0.452 26 F N 1.247 121.213 119.950 0.027 0.000 2.069 26 F HA -0.145 4.399 4.527 0.029 0.000 0.298 26 F C 2.094 177.950 175.800 0.094 0.000 1.113 26 F CA 1.276 59.305 58.000 0.048 0.000 1.214 26 F CB -0.385 38.593 39.000 -0.036 0.000 0.978 26 F HN -0.100 nan 8.300 nan 0.000 0.474 27 L N 0.341 121.571 121.223 0.010 0.000 2.046 27 L HA -0.239 4.119 4.340 0.029 0.000 0.208 27 L C 2.595 179.449 176.870 -0.026 0.000 1.077 27 L CA 1.239 56.055 54.840 -0.039 0.000 0.747 27 L CB -0.805 41.301 42.059 0.079 0.000 0.896 27 L HN 0.086 nan 8.230 nan 0.000 0.432 28 K N 0.855 121.249 120.400 -0.010 0.000 2.001 28 K HA -0.219 4.118 4.320 0.029 0.000 0.214 28 K C 2.016 178.591 176.600 -0.041 0.000 1.050 28 K CA 1.659 57.939 56.287 -0.012 0.000 0.934 28 K CB -0.446 32.054 32.500 -0.000 0.000 0.718 28 K HN 0.369 nan 8.250 nan 0.000 0.443 29 K N -0.082 120.280 120.400 -0.063 0.000 2.155 29 K HA -0.109 4.228 4.320 0.029 0.000 0.203 29 K C 1.968 178.493 176.600 -0.125 0.000 1.052 29 K CA 0.805 57.045 56.287 -0.078 0.000 0.948 29 K CB -0.149 32.324 32.500 -0.046 0.000 0.728 29 K HN 0.340 nan 8.250 nan 0.000 0.448 30 W N 2.492 123.523 121.300 -0.450 0.000 2.358 30 W HA -0.201 4.477 4.660 0.029 0.000 0.303 30 W C 1.067 177.442 176.519 -0.240 0.000 1.208 30 W CA 1.430 58.489 57.345 -0.477 0.000 1.274 30 W CB 0.224 29.186 29.460 -0.830 0.000 1.138 30 W HN 0.066 nan 8.180 nan 0.000 0.515 31 E N -0.429 119.718 120.200 -0.089 0.000 2.230 31 E HA -0.063 4.305 4.350 0.029 0.000 0.192 31 E C 0.620 177.137 176.600 -0.139 0.000 0.987 31 E CA 0.667 57.002 56.400 -0.108 0.000 0.841 31 E CB -0.094 29.606 29.700 0.000 0.000 0.783 31 E HN -0.063 nan 8.360 nan 0.000 0.481 32 S N 1.630 117.257 115.700 -0.121 0.000 2.060 32 S HA 0.318 4.806 4.470 0.029 0.000 0.156 32 S C -2.661 171.873 174.600 -0.111 0.000 1.690 32 S CA -1.426 56.714 58.200 -0.101 0.000 1.238 32 S CB 0.438 63.603 63.200 -0.058 0.000 1.150 32 S HN -0.151 nan 8.310 nan 0.000 0.437 33 P HA 0.241 nan 4.420 nan 0.000 0.271 33 P C -0.598 176.643 177.300 -0.099 0.000 1.216 33 P CA -0.167 62.839 63.100 -0.155 0.000 0.771 33 P CB 0.536 32.102 31.700 -0.224 0.000 0.864 34 A N 3.725 126.499 122.820 -0.077 0.000 2.511 34 A HA 0.195 4.533 4.320 0.029 0.000 0.242 34 A C 0.054 177.615 177.584 -0.039 0.000 1.069 34 A CA 0.329 52.343 52.037 -0.038 0.000 0.763 34 A CB -0.260 18.727 19.000 -0.022 0.000 1.001 34 A HN 0.579 nan 8.150 nan 0.000 0.498 35 Q N 0.677 120.484 119.800 0.011 0.000 2.389 35 Q HA 0.346 4.704 4.340 0.029 0.000 0.277 35 Q C -0.583 175.490 176.000 0.121 0.000 1.082 35 Q CA -0.973 54.858 55.803 0.048 0.000 0.810 35 Q CB 1.770 30.536 28.738 0.047 0.000 1.374 35 Q HN 0.902 nan 8.270 nan 0.000 0.422 36 N N 0.499 119.321 118.700 0.204 0.000 2.696 36 N HA -0.169 4.588 4.740 0.029 0.000 0.256 36 N C -0.075 175.557 175.510 0.202 0.000 1.031 36 N CA 1.210 54.404 53.050 0.241 0.000 0.730 36 N CB -0.715 37.878 38.487 0.176 0.000 0.894 36 N HN 0.746 nan 8.380 nan 0.000 0.544 37 T N -2.929 111.787 114.554 0.270 0.000 3.069 37 T HA 0.664 5.031 4.350 0.029 0.000 0.252 37 T C 0.640 175.502 174.700 0.271 0.000 1.053 37 T CA 0.400 62.666 62.100 0.276 0.000 0.964 37 T CB 0.517 69.584 68.868 0.332 0.000 1.005 37 T HN 0.621 nan 8.240 nan 0.000 0.532 38 A N 0.303 123.204 122.820 0.136 0.000 2.515 38 A HA 0.708 5.046 4.320 0.029 0.000 0.299 38 A C -1.680 175.504 177.584 -0.667 0.000 1.179 38 A CA -0.889 51.027 52.037 -0.202 0.000 0.656 38 A CB 1.110 19.999 19.000 -0.185 0.000 1.306 38 A HN 0.399 nan 8.150 nan 0.000 0.459 39 H N -0.374 118.156 119.070 -0.901 0.000 2.895 39 H HA 0.434 5.007 4.556 0.028 0.000 0.373 39 H C 0.116 174.974 175.328 -0.782 0.000 1.174 39 H CA -0.430 54.999 56.048 -1.032 0.000 1.144 39 H CB 1.969 31.444 29.762 -0.478 0.000 1.793 39 H HN 0.583 nan 8.280 nan 0.000 0.551 40 L N 2.391 123.194 121.223 -0.699 0.000 2.081 40 L HA -0.148 4.210 4.340 0.029 0.000 0.212 40 L C 1.240 178.193 176.870 0.139 0.000 1.080 40 L CA 1.995 56.773 54.840 -0.102 0.000 0.754 40 L CB -0.451 41.489 42.059 -0.197 0.000 0.893 40 L HN 0.616 nan 8.230 nan 0.000 0.433 41 D N -0.912 119.615 120.400 0.213 0.000 2.350 41 D HA -0.159 4.498 4.640 0.029 0.000 0.216 41 D C 1.993 178.199 176.300 -0.157 0.000 0.968 41 D CA 0.725 54.738 54.000 0.022 0.000 0.894 41 D CB -0.064 40.696 40.800 -0.067 0.000 0.909 41 D HN 0.575 nan 8.370 nan 0.000 0.520 42 Q N -0.893 118.727 119.800 -0.299 0.000 2.432 42 Q HA 0.066 4.424 4.340 0.029 0.000 0.205 42 Q C -0.236 175.205 176.000 -0.932 0.000 0.945 42 Q CA 0.399 55.766 55.803 -0.725 0.000 0.924 42 Q CB 0.310 28.447 28.738 -1.002 0.000 1.016 42 Q HN 0.253 nan 8.270 nan 0.000 0.503 43 F N 0.258 120.108 119.950 -0.167 0.000 2.520 43 F HA 0.323 4.882 4.527 0.054 0.000 0.322 43 F C 0.031 175.806 175.800 -0.041 0.000 1.103 43 F CA -1.189 56.766 58.000 -0.075 0.000 0.926 43 F CB 1.578 40.584 39.000 0.010 0.000 1.154 43 F HN -0.199 nan 8.300 nan 0.000 0.453 44 E N 3.227 123.516 120.200 0.148 0.000 2.156 44 E HA 0.252 4.619 4.350 0.029 0.000 0.279 44 E C -0.455 176.219 176.600 0.123 0.000 0.965 44 E CA -0.877 55.580 56.400 0.094 0.000 0.789 44 E CB 1.089 30.813 29.700 0.039 0.000 1.098 44 E HN 0.633 nan 8.360 nan 0.000 0.397 45 R N 5.342 125.899 120.500 0.096 0.000 2.442 45 R HA 0.086 4.444 4.340 0.029 0.000 0.291 45 R C 0.358 176.696 176.300 0.065 0.000 1.069 45 R CA -0.215 55.932 56.100 0.079 0.000 1.022 45 R CB 0.446 30.784 30.300 0.064 0.000 0.976 45 R HN 0.621 nan 8.270 nan 0.000 0.443 46 I N 2.226 122.828 120.570 0.054 0.000 3.366 46 I HA 0.221 4.409 4.170 0.029 0.000 0.267 46 I C 0.402 176.530 176.117 0.018 0.000 1.149 46 I CA 0.721 62.047 61.300 0.044 0.000 1.436 46 I CB -0.517 37.517 38.000 0.057 0.000 1.379 46 I HN 0.616 nan 8.210 nan 0.000 0.460 47 K N 0.058 120.453 120.400 -0.009 0.000 2.578 47 K HA 0.293 4.631 4.320 0.029 0.000 0.269 47 K C -1.157 175.427 176.600 -0.028 0.000 0.941 47 K CA -0.338 55.948 56.287 -0.003 0.000 0.847 47 K CB 2.026 34.529 32.500 0.006 0.000 1.397 47 K HN -0.132 nan 8.250 nan 0.000 0.422 48 T N 3.941 118.497 114.554 0.004 0.000 2.814 48 T HA 0.210 4.578 4.350 0.029 0.000 0.297 48 T C 1.237 175.916 174.700 -0.034 0.000 0.956 48 T CA -0.104 61.974 62.100 -0.038 0.000 1.123 48 T CB 0.347 69.204 68.868 -0.018 0.000 0.902 48 T HN 0.424 nan 8.240 nan 0.000 0.528 49 L N 2.350 123.480 121.223 -0.156 0.000 2.477 49 L HA 0.391 4.749 4.340 0.029 0.000 0.220 49 L C 1.306 178.068 176.870 -0.180 0.000 1.106 49 L CA -0.092 54.629 54.840 -0.198 0.000 0.851 49 L CB 0.075 41.861 42.059 -0.454 0.000 0.994 49 L HN 0.795 nan 8.230 nan 0.000 0.462 50 G N -1.292 107.204 108.800 -0.506 0.000 2.377 50 G HA2 0.368 4.345 3.960 0.029 0.000 0.297 50 G HA3 0.368 4.345 3.960 0.029 0.000 0.297 50 G C -1.669 172.817 174.900 -0.690 0.000 1.547 50 G CA -0.317 44.301 45.100 -0.803 0.000 0.833 50 G HN -0.274 nan 8.290 nan 0.000 0.583 51 T N -1.107 113.055 114.554 -0.654 0.000 2.903 51 T HA 0.885 5.252 4.350 0.029 0.000 0.299 51 T C 0.360 174.933 174.700 -0.211 0.000 1.093 51 T CA 0.683 62.570 62.100 -0.355 0.000 1.002 51 T CB 1.646 70.355 68.868 -0.265 0.000 1.127 51 T HN 1.796 nan 8.240 nan 0.000 0.488 52 G N 0.477 109.151 108.800 -0.210 0.000 3.021 52 G HA2 0.477 4.455 3.960 0.029 0.000 0.290 52 G HA3 0.477 4.455 3.960 0.029 0.000 0.290 52 G C 0.897 175.684 174.900 -0.188 0.000 1.291 52 G CA 0.207 45.176 45.100 -0.218 0.000 0.834 52 G HN 0.928 nan 8.290 nan 0.000 0.564 53 S N -1.055 114.520 115.700 -0.209 0.000 2.470 53 S HA 0.100 4.588 4.470 0.029 0.000 0.225 53 S C 1.245 175.868 174.600 0.038 0.000 1.006 53 S CA 1.418 59.591 58.200 -0.044 0.000 0.934 53 S CB -0.340 62.903 63.200 0.072 0.000 0.778 53 S HN 0.980 nan 8.310 nan 0.000 0.517 54 F N -0.801 119.136 119.950 -0.022 0.000 2.775 54 F HA 0.822 5.366 4.527 0.029 0.000 0.313 54 F C 0.494 176.244 175.800 -0.085 0.000 1.121 54 F CA -0.689 57.286 58.000 -0.042 0.000 1.206 54 F CB 0.384 39.371 39.000 -0.022 0.000 1.052 54 F HN 0.331 nan 8.300 nan 0.000 0.524 55 G N 0.408 109.082 108.800 -0.210 0.000 2.427 55 G HA2 0.669 4.647 3.960 0.029 0.000 0.306 55 G HA3 0.669 4.647 3.960 0.029 0.000 0.306 55 G C -1.784 172.988 174.900 -0.213 0.000 1.280 55 G CA -1.213 43.775 45.100 -0.186 0.000 0.837 55 G HN 0.176 nan 8.290 nan 0.000 0.482 56 R N -1.819 118.566 120.500 -0.192 0.000 2.734 56 R HA 0.673 5.031 4.340 0.029 0.000 0.271 56 R C -1.661 174.540 176.300 -0.165 0.000 1.021 56 R CA -0.771 55.212 56.100 -0.195 0.000 0.893 56 R CB 2.462 32.663 30.300 -0.164 0.000 1.244 56 R HN 0.424 nan 8.270 nan 0.000 0.464 57 V N 2.417 122.229 119.914 -0.171 0.000 2.540 57 V HA 0.534 4.672 4.120 0.029 0.000 0.302 57 V C -0.418 175.598 176.094 -0.131 0.000 1.035 57 V CA -0.555 61.673 62.300 -0.120 0.000 0.873 57 V CB 1.801 33.573 31.823 -0.085 0.000 0.992 57 V HN 0.589 nan 8.190 nan 0.000 0.428 58 M N 4.596 124.143 119.600 -0.089 0.000 2.465 58 M HA 0.525 5.023 4.480 0.029 0.000 0.316 58 M C -1.045 175.198 176.300 -0.096 0.000 1.121 58 M CA -0.938 54.310 55.300 -0.088 0.000 0.934 58 M CB 2.315 34.890 32.600 -0.041 0.000 1.692 58 M HN 0.488 nan 8.290 nan 0.000 0.444 59 L N 4.417 125.547 121.223 -0.156 0.000 2.360 59 L HA 0.542 4.900 4.340 0.029 0.000 0.276 59 L C -0.704 176.139 176.870 -0.046 0.000 1.121 59 L CA -0.072 54.637 54.840 -0.219 0.000 0.845 59 L CB 0.662 42.489 42.059 -0.386 0.000 1.143 59 L HN 0.539 nan 8.230 nan 0.000 0.452 60 V N 2.248 122.194 119.914 0.053 0.000 3.040 60 V HA 0.668 4.805 4.120 0.029 0.000 0.312 60 V C -0.821 175.424 176.094 0.252 0.000 1.115 60 V CA -1.083 61.318 62.300 0.167 0.000 0.998 60 V CB 1.819 33.757 31.823 0.191 0.000 1.042 60 V HN 0.830 nan 8.190 nan 0.000 0.433 61 K N 1.691 122.215 120.400 0.206 0.000 2.358 61 K HA 0.369 4.707 4.320 0.029 0.000 0.260 61 K C -0.496 176.218 176.600 0.190 0.000 0.956 61 K CA -0.666 55.650 56.287 0.048 0.000 0.834 61 K CB 0.873 33.273 32.500 -0.167 0.000 1.102 61 K HN 1.078 nan 8.250 nan 0.000 0.431 62 H N 5.051 124.232 119.070 0.185 0.000 3.091 62 H HA -0.000 4.547 4.556 -0.015 0.000 0.289 62 H C 0.241 175.502 175.328 -0.111 0.000 0.995 62 H CA 1.096 57.139 56.048 -0.008 0.000 1.461 62 H CB 0.827 30.684 29.762 0.158 0.000 1.510 62 H HN 0.689 nan 8.280 nan 0.000 0.546 63 K N 3.642 123.766 120.400 -0.460 0.000 2.074 63 K HA -0.192 4.145 4.320 0.029 0.000 0.209 63 K C 1.803 178.280 176.600 -0.205 0.000 1.048 63 K CA 1.746 57.860 56.287 -0.287 0.000 0.926 63 K CB 0.212 32.533 32.500 -0.298 0.000 0.713 63 K HN 0.702 nan 8.250 nan 0.000 0.444 64 E N -0.403 119.624 120.200 -0.289 0.000 2.072 64 E HA -0.111 4.256 4.350 0.029 0.000 0.190 64 E C 2.013 178.673 176.600 0.101 0.000 0.982 64 E CA 1.653 58.018 56.400 -0.059 0.000 0.803 64 E CB 0.149 29.833 29.700 -0.026 0.000 0.755 64 E HN 0.440 nan 8.360 nan 0.000 0.453 65 T N -3.660 111.079 114.554 0.308 0.000 3.051 65 T HA 0.211 4.578 4.350 0.029 0.000 0.255 65 T C 1.638 176.401 174.700 0.105 0.000 1.085 65 T CA 0.545 62.757 62.100 0.187 0.000 1.109 65 T CB 0.635 69.591 68.868 0.148 0.000 0.921 65 T HN 0.277 nan 8.240 nan 0.000 0.488 66 G N 1.805 110.656 108.800 0.086 0.000 2.184 66 G HA2 -0.264 3.713 3.960 0.029 0.000 0.264 66 G HA3 -0.264 3.713 3.960 0.029 0.000 0.264 66 G C -0.086 174.753 174.900 -0.100 0.000 0.975 66 G CA -0.038 45.050 45.100 -0.020 0.000 0.642 66 G HN 0.625 nan 8.290 nan 0.000 0.536 67 N N 0.980 119.670 118.700 -0.017 0.000 2.513 67 N HA 0.441 5.199 4.740 0.029 0.000 0.268 67 N C 0.157 175.508 175.510 -0.266 0.000 1.180 67 N CA 0.176 53.153 53.050 -0.123 0.000 0.948 67 N CB 0.294 38.707 38.487 -0.123 0.000 1.083 67 N HN 0.515 nan 8.380 nan 0.000 0.455 68 H N 0.939 119.910 119.070 -0.165 0.000 2.511 68 H HA 0.397 4.977 4.556 0.040 0.000 0.346 68 H C -0.571 174.564 175.328 -0.321 0.000 1.128 68 H CA 0.143 56.126 56.048 -0.108 0.000 1.342 68 H CB 0.581 30.337 29.762 -0.010 0.000 1.470 68 H HN 0.464 nan 8.280 nan 0.000 0.546 69 Y N -0.474 120.002 120.300 0.293 0.000 2.609 69 Y HA 0.559 5.118 4.550 0.015 0.000 0.342 69 Y C -0.483 175.502 175.900 0.142 0.000 1.058 69 Y CA -1.363 56.895 58.100 0.264 0.000 1.055 69 Y CB 1.618 40.245 38.460 0.280 0.000 1.292 69 Y HN 0.707 nan 8.280 nan 0.000 0.476 70 A N 2.675 125.714 122.820 0.365 0.000 2.249 70 A HA 0.620 4.958 4.320 0.029 0.000 0.314 70 A C -0.742 176.926 177.584 0.140 0.000 1.290 70 A CA -0.582 51.575 52.037 0.201 0.000 0.893 70 A CB 0.145 19.309 19.000 0.273 0.000 1.165 70 A HN 0.776 nan 8.150 nan 0.000 0.530 71 M N 3.850 123.479 119.600 0.050 0.000 2.088 71 M HA 0.341 4.838 4.480 0.029 0.000 0.346 71 M C -0.299 175.994 176.300 -0.012 0.000 1.111 71 M CA -0.379 54.921 55.300 0.000 0.000 1.017 71 M CB 0.604 33.167 32.600 -0.062 0.000 1.568 71 M HN 0.654 nan 8.290 nan 0.000 0.445 72 K N 6.366 126.761 120.400 -0.008 0.000 2.276 72 K HA 0.459 4.797 4.320 0.029 0.000 0.285 72 K C -1.491 175.037 176.600 -0.120 0.000 1.062 72 K CA -0.272 55.988 56.287 -0.044 0.000 0.918 72 K CB 0.562 33.063 32.500 0.002 0.000 1.055 72 K HN 0.764 nan 8.250 nan 0.000 0.477 73 I N 6.599 127.062 120.570 -0.179 0.000 2.382 73 I HA 0.261 4.449 4.170 0.029 0.000 0.286 73 I C -0.650 175.274 176.117 -0.321 0.000 1.002 73 I CA -0.814 60.270 61.300 -0.360 0.000 1.135 73 I CB 1.275 39.105 38.000 -0.284 0.000 1.288 73 I HN 0.411 nan 8.210 nan 0.000 0.448 74 L N 5.075 126.059 121.223 -0.397 0.000 2.322 74 L HA 0.422 4.780 4.340 0.029 0.000 0.281 74 L C -0.147 176.535 176.870 -0.313 0.000 1.014 74 L CA -0.720 53.979 54.840 -0.234 0.000 0.815 74 L CB 1.637 43.616 42.059 -0.134 0.000 1.247 74 L HN 0.528 nan 8.230 nan 0.000 0.421 75 D N 3.137 123.440 120.400 -0.161 0.000 2.338 75 D HA 0.046 4.704 4.640 0.029 0.000 0.255 75 D C 0.851 177.045 176.300 -0.176 0.000 1.237 75 D CA 0.079 53.984 54.000 -0.158 0.000 0.883 75 D CB 1.181 41.945 40.800 -0.061 0.000 1.087 75 D HN 0.457 nan 8.370 nan 0.000 0.485 76 K N 2.496 122.721 120.400 -0.292 0.000 2.074 76 K HA -0.208 4.130 4.320 0.029 0.000 0.209 76 K C 1.863 178.457 176.600 -0.011 0.000 1.048 76 K CA 1.330 57.416 56.287 -0.335 0.000 0.926 76 K CB 0.163 32.447 32.500 -0.360 0.000 0.713 76 K HN 0.571 nan 8.250 nan 0.000 0.444 77 Q N 0.501 120.298 119.800 -0.005 0.000 2.124 77 Q HA -0.144 4.214 4.340 0.029 0.000 0.202 77 Q C 1.879 177.900 176.000 0.035 0.000 0.977 77 Q CA 1.316 57.141 55.803 0.035 0.000 0.850 77 Q CB 0.016 28.764 28.738 0.017 0.000 0.901 77 Q HN 0.274 nan 8.270 nan 0.000 0.429 78 K N -0.041 120.376 120.400 0.028 0.000 2.167 78 K HA -0.042 4.296 4.320 0.029 0.000 0.203 78 K C 2.066 178.678 176.600 0.021 0.000 1.052 78 K CA 0.767 57.090 56.287 0.060 0.000 0.956 78 K CB 0.126 32.694 32.500 0.113 0.000 0.735 78 K HN 0.003 nan 8.250 nan 0.000 0.451 79 V N 1.120 121.008 119.914 -0.044 0.000 2.343 79 V HA -0.214 3.923 4.120 0.029 0.000 0.247 79 V C 2.245 178.290 176.094 -0.082 0.000 1.051 79 V CA 1.444 63.611 62.300 -0.221 0.000 1.036 79 V CB -0.253 31.509 31.823 -0.102 0.000 0.654 79 V HN 0.062 nan 8.190 nan 0.000 0.451 80 V N -0.362 119.584 119.914 0.053 0.000 2.343 80 V HA -0.283 3.855 4.120 0.029 0.000 0.247 80 V C 2.409 178.490 176.094 -0.022 0.000 1.051 80 V CA 2.266 64.574 62.300 0.014 0.000 1.036 80 V CB -0.615 31.233 31.823 0.042 0.000 0.654 80 V HN 0.502 nan 8.190 nan 0.000 0.451 81 K N -0.342 120.056 120.400 -0.004 0.000 2.057 81 K HA -0.056 4.282 4.320 0.029 0.000 0.206 81 K C 1.765 178.364 176.600 -0.001 0.000 1.050 81 K CA 1.273 57.562 56.287 0.003 0.000 0.935 81 K CB -0.126 32.387 32.500 0.022 0.000 0.715 81 K HN 0.360 nan 8.250 nan 0.000 0.439 82 L N 1.085 122.301 121.223 -0.012 0.000 2.627 82 L HA 0.044 4.401 4.340 0.029 0.000 0.232 82 L C -0.215 176.631 176.870 -0.041 0.000 1.150 82 L CA 0.035 54.877 54.840 0.003 0.000 0.917 82 L CB 0.160 42.260 42.059 0.068 0.000 1.104 82 L HN 0.116 nan 8.230 nan 0.000 0.445 83 K N 0.492 120.850 120.400 -0.071 0.000 3.096 83 K HA -0.209 4.128 4.320 0.029 0.000 0.266 83 K C 0.223 176.741 176.600 -0.137 0.000 1.043 83 K CA 0.478 56.709 56.287 -0.092 0.000 0.758 83 K CB -1.513 30.947 32.500 -0.068 0.000 1.260 83 K HN 0.382 nan 8.250 nan 0.000 0.481 84 Q N -0.645 119.048 119.800 -0.178 0.000 2.189 84 Q HA 0.275 4.632 4.340 0.029 0.000 0.221 84 Q C 1.740 177.695 176.000 -0.075 0.000 0.848 84 Q CA -0.121 55.577 55.803 -0.175 0.000 1.007 84 Q CB 0.210 28.681 28.738 -0.445 0.000 1.116 84 Q HN 0.455 nan 8.270 nan 0.000 0.481 85 I N 0.368 120.890 120.570 -0.079 0.000 2.076 85 I HA -0.309 3.878 4.170 0.029 0.000 0.237 85 I C 2.298 178.433 176.117 0.029 0.000 1.059 85 I CA 1.404 62.675 61.300 -0.048 0.000 1.317 85 I CB -0.042 37.811 38.000 -0.246 0.000 1.037 85 I HN 0.160 nan 8.210 nan 0.000 0.398 86 E N 0.484 120.669 120.200 -0.026 0.000 2.118 86 E HA -0.245 4.123 4.350 0.029 0.000 0.195 86 E C 2.061 178.792 176.600 0.219 0.000 0.992 86 E CA 1.709 58.144 56.400 0.058 0.000 0.804 86 E CB -0.251 29.455 29.700 0.010 0.000 0.741 86 E HN 0.539 nan 8.360 nan 0.000 0.458 87 H N -1.360 117.793 119.070 0.138 0.000 2.353 87 H HA -0.105 4.469 4.556 0.029 0.000 0.300 87 H C 2.126 177.579 175.328 0.208 0.000 1.090 87 H CA 1.609 57.775 56.048 0.196 0.000 1.327 87 H CB 0.004 29.905 29.762 0.232 0.000 1.383 87 H HN 0.363 nan 8.280 nan 0.000 0.508 88 T N -0.547 114.200 114.554 0.322 0.000 2.857 88 T HA -0.077 4.290 4.350 0.029 0.000 0.266 88 T C 2.085 177.004 174.700 0.365 0.000 1.048 88 T CA 0.619 62.912 62.100 0.322 0.000 1.139 88 T CB -0.480 68.560 68.868 0.286 0.000 0.874 88 T HN 0.203 nan 8.240 nan 0.000 0.455 89 L N 1.173 122.596 121.223 0.334 0.000 2.046 89 L HA -0.080 4.278 4.340 0.029 0.000 0.208 89 L C 2.882 179.864 176.870 0.188 0.000 1.077 89 L CA 1.254 56.250 54.840 0.261 0.000 0.747 89 L CB -0.786 41.385 42.059 0.187 0.000 0.896 89 L HN 0.251 nan 8.230 nan 0.000 0.432 90 N N 0.130 118.976 118.700 0.244 0.000 2.043 90 N HA -0.245 4.513 4.740 0.029 0.000 0.193 90 N C 1.735 177.418 175.510 0.289 0.000 1.037 90 N CA 1.484 54.708 53.050 0.290 0.000 0.851 90 N CB -0.291 38.394 38.487 0.330 0.000 1.027 90 N HN 0.397 nan 8.380 nan 0.000 0.422 91 E N 1.009 121.381 120.200 0.285 0.000 2.049 91 E HA -0.229 4.139 4.350 0.029 0.000 0.198 91 E C 1.919 178.638 176.600 0.198 0.000 1.007 91 E CA 1.296 57.872 56.400 0.293 0.000 0.809 91 E CB 0.049 29.925 29.700 0.292 0.000 0.749 91 E HN 0.128 nan 8.360 nan 0.000 0.450 92 K N 0.887 121.357 120.400 0.117 0.000 2.025 92 K HA -0.181 4.157 4.320 0.029 0.000 0.207 92 K C 2.340 178.889 176.600 -0.085 0.000 1.049 92 K CA 1.298 57.541 56.287 -0.072 0.000 0.933 92 K CB -0.281 31.968 32.500 -0.418 0.000 0.714 92 K HN 0.060 nan 8.250 nan 0.000 0.438 93 R N 0.483 120.951 120.500 -0.053 0.000 2.081 93 R HA -0.068 4.290 4.340 0.029 0.000 0.235 93 R C 2.440 178.842 176.300 0.170 0.000 1.131 93 R CA 1.435 57.490 56.100 -0.076 0.000 0.960 93 R CB -0.189 29.957 30.300 -0.257 0.000 0.856 93 R HN 0.225 nan 8.270 nan 0.000 0.436 94 I N 0.424 121.200 120.570 0.344 0.000 2.233 94 I HA -0.282 3.906 4.170 0.029 0.000 0.243 94 I C 2.318 178.567 176.117 0.219 0.000 1.093 94 I CA 0.976 62.551 61.300 0.459 0.000 1.380 94 I CB -0.204 38.063 38.000 0.445 0.000 1.067 94 I HN 0.233 nan 8.210 nan 0.000 0.413 95 L N 0.681 121.929 121.223 0.040 0.000 2.042 95 L HA -0.260 4.098 4.340 0.029 0.000 0.210 95 L C 2.681 179.533 176.870 -0.029 0.000 1.076 95 L CA 1.634 56.403 54.840 -0.117 0.000 0.749 95 L CB -0.410 41.565 42.059 -0.141 0.000 0.893 95 L HN 0.426 nan 8.230 nan 0.000 0.432 96 Q N -0.764 119.033 119.800 -0.005 0.000 2.369 96 Q HA -0.058 4.300 4.340 0.029 0.000 0.206 96 Q C 1.582 177.602 176.000 0.034 0.000 0.963 96 Q CA 1.418 57.213 55.803 -0.014 0.000 0.894 96 Q CB -0.244 28.457 28.738 -0.061 0.000 0.965 96 Q HN 0.338 nan 8.270 nan 0.000 0.475 97 A N 0.533 123.421 122.820 0.113 0.000 2.197 97 A HA 0.371 4.709 4.320 0.029 0.000 0.210 97 A C 0.758 178.543 177.584 0.335 0.000 1.180 97 A CA 0.235 52.363 52.037 0.152 0.000 0.846 97 A CB 0.197 19.230 19.000 0.055 0.000 0.884 97 A HN 0.324 nan 8.150 nan 0.000 0.487 98 V N -1.342 118.772 119.914 0.333 0.000 2.837 98 V HA 0.717 4.855 4.120 0.029 0.000 0.310 98 V C -0.652 175.601 176.094 0.264 0.000 1.059 98 V CA -0.806 61.734 62.300 0.400 0.000 1.004 98 V CB 1.425 33.467 31.823 0.364 0.000 1.045 98 V HN 0.322 nan 8.190 nan 0.000 0.465 99 N N 1.867 120.746 118.700 0.299 0.000 2.629 99 N HA 0.533 5.290 4.740 0.029 0.000 0.277 99 N C -1.810 173.717 175.510 0.028 0.000 1.188 99 N CA -0.318 52.813 53.050 0.135 0.000 0.835 99 N CB 1.320 39.889 38.487 0.137 0.000 1.420 99 N HN 0.847 nan 8.380 nan 0.000 0.542 100 F N 3.962 123.744 119.950 -0.280 0.000 2.650 100 F HA 0.524 5.068 4.527 0.029 0.000 0.310 100 F C -1.877 173.715 175.800 -0.348 0.000 1.112 100 F CA -1.716 56.031 58.000 -0.423 0.000 0.986 100 F CB 2.019 40.545 39.000 -0.789 0.000 1.285 100 F HN 0.256 nan 8.300 nan 0.000 0.440 101 P HA -0.135 nan 4.420 nan 0.000 0.216 101 P C 0.748 177.693 177.300 -0.592 0.000 1.150 101 P CA 1.647 64.162 63.100 -0.975 0.000 0.843 101 P CB 0.008 30.682 31.700 -1.711 0.000 0.787 102 F N -1.642 118.240 119.950 -0.113 0.000 2.660 102 F HA 0.242 4.787 4.527 0.030 0.000 0.302 102 F C 0.826 176.727 175.800 0.167 0.000 1.103 102 F CA -0.427 57.616 58.000 0.072 0.000 1.340 102 F CB -0.794 38.287 39.000 0.134 0.000 1.048 102 F HN -0.190 nan 8.300 nan 0.000 0.551 103 L N 0.416 121.806 121.223 0.279 0.000 2.313 103 L HA 0.406 4.764 4.340 0.029 0.000 0.283 103 L C 0.049 177.030 176.870 0.185 0.000 1.013 103 L CA -0.982 54.030 54.840 0.287 0.000 0.816 103 L CB 2.031 44.251 42.059 0.269 0.000 1.236 103 L HN -0.286 nan 8.230 nan 0.000 0.419 104 V N 4.262 124.314 119.914 0.230 0.000 2.617 104 V HA -0.050 4.087 4.120 0.029 0.000 0.304 104 V C 0.472 176.628 176.094 0.104 0.000 1.040 104 V CA 0.171 62.576 62.300 0.176 0.000 1.149 104 V CB 1.036 32.994 31.823 0.225 0.000 0.914 104 V HN 0.767 nan 8.190 nan 0.000 0.487 105 K N 5.678 126.129 120.400 0.085 0.000 2.276 105 K HA 0.357 4.695 4.320 0.029 0.000 0.283 105 K C -0.660 175.966 176.600 0.044 0.000 1.044 105 K CA -0.677 55.636 56.287 0.043 0.000 0.944 105 K CB 1.033 33.554 32.500 0.035 0.000 1.012 105 K HN 0.634 nan 8.250 nan 0.000 0.472 106 L N 4.983 126.204 121.223 -0.002 0.000 2.281 106 L HA 0.150 4.508 4.340 0.029 0.000 0.285 106 L C 0.667 177.484 176.870 -0.088 0.000 1.074 106 L CA 0.527 55.358 54.840 -0.013 0.000 0.817 106 L CB 0.921 42.965 42.059 -0.025 0.000 1.168 106 L HN 0.809 nan 8.230 nan 0.000 0.434 107 E N 4.504 124.613 120.200 -0.151 0.000 2.127 107 E HA 0.129 4.496 4.350 0.029 0.000 0.191 107 E C -0.562 175.563 176.600 -0.792 0.000 0.964 107 E CA 0.836 56.938 56.400 -0.497 0.000 0.832 107 E CB 0.317 29.667 29.700 -0.584 0.000 0.790 107 E HN 0.501 nan 8.360 nan 0.000 0.465 108 F N -0.248 119.703 119.950 0.002 0.000 2.631 108 F HA 0.324 4.865 4.527 0.022 0.000 0.308 108 F C -0.077 175.799 175.800 0.126 0.000 1.097 108 F CA -1.049 57.008 58.000 0.096 0.000 0.952 108 F CB 1.943 41.061 39.000 0.196 0.000 1.307 108 F HN -0.260 nan 8.300 nan 0.000 0.450 109 S N 1.352 117.289 115.700 0.395 0.000 2.579 109 S HA 0.953 5.441 4.470 0.029 0.000 0.272 109 S C -1.365 173.542 174.600 0.513 0.000 1.141 109 S CA -0.656 57.727 58.200 0.305 0.000 0.843 109 S CB 2.525 65.771 63.200 0.076 0.000 1.122 109 S HN 1.038 nan 8.310 nan 0.000 0.468 110 F N -1.536 118.643 119.950 0.381 0.000 2.978 110 F HA 0.796 5.344 4.527 0.034 0.000 0.324 110 F C -1.632 174.404 175.800 0.393 0.000 1.157 110 F CA -1.094 57.100 58.000 0.322 0.000 0.879 110 F CB 0.769 39.849 39.000 0.134 0.000 1.364 110 F HN 0.922 nan 8.300 nan 0.000 0.465 111 K N -0.134 120.519 120.400 0.422 0.000 2.509 111 K HA 0.764 5.102 4.320 0.029 0.000 0.266 111 K C -2.097 174.663 176.600 0.267 0.000 0.987 111 K CA -0.694 55.718 56.287 0.208 0.000 0.868 111 K CB 2.972 35.454 32.500 -0.031 0.000 1.421 111 K HN 0.783 nan 8.250 nan 0.000 0.444 112 D N -0.146 120.381 120.400 0.211 0.000 2.784 112 D HA 0.221 4.879 4.640 0.029 0.000 0.256 112 D C 0.354 176.694 176.300 0.067 0.000 1.129 112 D CA -0.576 53.507 54.000 0.139 0.000 1.102 112 D CB -0.071 40.815 40.800 0.144 0.000 1.330 112 D HN 0.449 nan 8.370 nan 0.000 0.626 113 N N -0.790 117.946 118.700 0.061 0.000 2.192 113 N HA -0.095 4.663 4.740 0.029 0.000 0.188 113 N C 1.250 176.761 175.510 0.002 0.000 1.013 113 N CA 1.432 54.504 53.050 0.036 0.000 0.863 113 N CB -0.174 38.337 38.487 0.041 0.000 0.990 113 N HN 0.345 nan 8.380 nan 0.000 0.430 114 S N -0.605 115.089 115.700 -0.011 0.000 2.599 114 S HA 0.220 4.708 4.470 0.029 0.000 0.236 114 S C 0.287 174.786 174.600 -0.168 0.000 1.077 114 S CA -0.244 57.921 58.200 -0.058 0.000 0.906 114 S CB 0.609 63.793 63.200 -0.026 0.000 0.804 114 S HN 0.269 nan 8.310 nan 0.000 0.497 115 N N 0.660 119.226 118.700 -0.224 0.000 2.380 115 N HA 0.550 5.307 4.740 0.029 0.000 0.290 115 N C -1.399 173.693 175.510 -0.695 0.000 1.236 115 N CA -0.457 52.289 53.050 -0.507 0.000 0.780 115 N CB 1.434 39.499 38.487 -0.703 0.000 1.438 115 N HN 0.066 nan 8.380 nan 0.000 0.491 116 L N 0.889 121.552 121.223 -0.934 0.000 2.334 116 L HA 0.548 4.906 4.340 0.029 0.000 0.273 116 L C -1.132 175.159 176.870 -0.965 0.000 1.013 116 L CA -0.779 53.431 54.840 -1.050 0.000 0.816 116 L CB 0.822 42.060 42.059 -1.369 0.000 1.278 116 L HN 0.420 nan 8.230 nan 0.000 0.431 117 Y N 2.030 122.007 120.300 -0.538 0.000 2.406 117 Y HA 0.617 5.187 4.550 0.034 0.000 0.340 117 Y C -0.296 175.447 175.900 -0.263 0.000 0.975 117 Y CA -0.646 57.111 58.100 -0.572 0.000 1.056 117 Y CB 2.226 39.853 38.460 -1.387 0.000 1.210 117 Y HN 0.406 nan 8.280 nan 0.000 0.448 118 M N 4.018 123.617 119.600 -0.002 0.000 2.106 118 M HA 0.453 4.950 4.480 0.029 0.000 0.288 118 M C -1.566 174.760 176.300 0.044 0.000 0.941 118 M CA -0.700 54.641 55.300 0.068 0.000 0.934 118 M CB 1.821 34.491 32.600 0.117 0.000 1.551 118 M HN 0.306 nan 8.290 nan 0.000 0.437 119 V N 4.959 124.914 119.914 0.068 0.000 2.370 119 V HA 0.522 4.660 4.120 0.029 0.000 0.279 119 V C -0.042 176.114 176.094 0.102 0.000 1.029 119 V CA -0.153 62.181 62.300 0.058 0.000 0.870 119 V CB 1.329 33.172 31.823 0.034 0.000 0.984 119 V HN 0.886 nan 8.190 nan 0.000 0.451 120 M N 2.657 122.363 119.600 0.177 0.000 2.716 120 M HA 0.475 4.972 4.480 0.029 0.000 0.307 120 M C 0.037 176.566 176.300 0.381 0.000 1.223 120 M CA -0.657 54.774 55.300 0.218 0.000 0.871 120 M CB 2.146 34.862 32.600 0.193 0.000 1.739 120 M HN 0.671 nan 8.290 nan 0.000 0.475 121 E N 1.211 121.611 120.200 0.333 0.000 2.465 121 E HA -0.089 4.279 4.350 0.029 0.000 0.260 121 E C -1.561 175.244 176.600 0.341 0.000 0.980 121 E CA 0.035 56.641 56.400 0.343 0.000 0.927 121 E CB 0.559 30.385 29.700 0.210 0.000 0.934 121 E HN 0.455 nan 8.360 nan 0.000 0.459 122 Y N 4.796 125.214 120.300 0.196 0.000 2.359 122 Y HA 0.264 4.831 4.550 0.028 0.000 0.334 122 Y C -0.927 175.084 175.900 0.185 0.000 1.058 122 Y CA -0.704 57.501 58.100 0.176 0.000 1.244 122 Y CB 0.774 39.327 38.460 0.154 0.000 1.187 122 Y HN 0.245 nan 8.280 nan 0.000 0.510 123 V N 10.210 129.998 119.914 -0.209 0.000 2.293 123 V HA 0.240 4.378 4.120 0.029 0.000 0.275 123 V C -1.765 174.122 176.094 -0.344 0.000 1.021 123 V CA -1.305 60.879 62.300 -0.194 0.000 0.815 123 V CB 1.181 33.042 31.823 0.063 0.000 1.025 123 V HN 0.738 nan 8.190 nan 0.000 0.448 124 P HA 0.030 nan 4.420 nan 0.000 0.236 124 P C 1.473 178.819 177.300 0.076 0.000 1.177 124 P CA 0.680 63.654 63.100 -0.209 0.000 0.773 124 P CB 0.436 32.135 31.700 -0.001 0.000 0.878 125 G N -0.274 108.560 108.800 0.056 0.000 2.598 125 G HA2 0.252 4.229 3.960 0.029 0.000 0.215 125 G HA3 0.252 4.229 3.960 0.029 0.000 0.215 125 G C 0.880 175.859 174.900 0.131 0.000 1.131 125 G CA 0.532 45.705 45.100 0.123 0.000 0.785 125 G HN 0.602 nan 8.290 nan 0.000 0.539 126 G N -0.386 108.343 108.800 -0.117 0.000 2.660 126 G HA2 -0.169 3.809 3.960 0.029 0.000 0.215 126 G HA3 -0.169 3.809 3.960 0.029 0.000 0.215 126 G C -0.461 174.420 174.900 -0.032 0.000 1.345 126 G CA -0.370 44.455 45.100 -0.458 0.000 0.877 126 G HN 0.452 nan 8.290 nan 0.000 0.549 127 E N -0.251 119.922 120.200 -0.046 0.000 2.301 127 E HA 0.372 4.739 4.350 0.029 0.000 0.275 127 E C 1.629 178.341 176.600 0.186 0.000 1.030 127 E CA -0.289 56.179 56.400 0.114 0.000 0.852 127 E CB 1.293 31.078 29.700 0.141 0.000 1.060 127 E HN 0.548 nan 8.360 nan 0.000 0.401 128 M N 3.034 122.759 119.600 0.209 0.000 2.144 128 M HA -0.201 4.297 4.480 0.029 0.000 0.260 128 M C 1.672 178.106 176.300 0.224 0.000 1.067 128 M CA 1.623 57.060 55.300 0.229 0.000 1.095 128 M CB -0.076 32.593 32.600 0.114 0.000 1.365 128 M HN 0.678 nan 8.290 nan 0.000 0.406 129 F N 0.701 120.687 119.950 0.060 0.000 2.095 129 F HA -0.240 4.305 4.527 0.029 0.000 0.298 129 F C 2.271 178.062 175.800 -0.016 0.000 1.104 129 F CA 2.210 60.224 58.000 0.025 0.000 1.232 129 F CB -0.574 38.445 39.000 0.031 0.000 0.987 129 F HN 0.171 nan 8.300 nan 0.000 0.475 130 S N -0.739 114.942 115.700 -0.032 0.000 2.368 130 S HA -0.216 4.272 4.470 0.029 0.000 0.225 130 S C 1.866 176.299 174.600 -0.279 0.000 1.030 130 S CA 1.326 59.400 58.200 -0.210 0.000 0.999 130 S CB -0.697 62.368 63.200 -0.226 0.000 0.844 130 S HN 0.527 nan 8.310 nan 0.000 0.459 131 H N 0.549 119.571 119.070 -0.079 0.000 2.389 131 H HA 0.072 4.645 4.556 0.029 0.000 0.299 131 H C 2.230 177.489 175.328 -0.114 0.000 1.081 131 H CA 1.121 57.115 56.048 -0.090 0.000 1.345 131 H CB -0.532 29.203 29.762 -0.044 0.000 1.393 131 H HN 0.257 nan 8.280 nan 0.000 0.520 132 L N 1.280 122.456 121.223 -0.079 0.000 2.046 132 L HA -0.130 4.228 4.340 0.029 0.000 0.208 132 L C 2.313 178.949 176.870 -0.390 0.000 1.077 132 L CA 1.389 55.981 54.840 -0.412 0.000 0.747 132 L CB -0.160 41.587 42.059 -0.520 0.000 0.896 132 L HN -0.050 nan 8.230 nan 0.000 0.432 133 R N -0.286 119.962 120.500 -0.419 0.000 2.092 133 R HA -0.103 4.254 4.340 0.029 0.000 0.231 133 R C 2.357 178.523 176.300 -0.223 0.000 1.119 133 R CA 1.424 57.306 56.100 -0.364 0.000 0.970 133 R CB -0.945 29.093 30.300 -0.437 0.000 0.864 133 R HN 0.470 nan 8.270 nan 0.000 0.440 134 R N 0.674 121.063 120.500 -0.184 0.000 2.073 134 R HA 0.034 4.391 4.340 0.029 0.000 0.229 134 R C 2.092 178.329 176.300 -0.104 0.000 1.120 134 R CA 1.118 57.146 56.100 -0.121 0.000 0.967 134 R CB -0.057 30.186 30.300 -0.094 0.000 0.862 134 R HN 0.149 nan 8.270 nan 0.000 0.436 135 I N -0.696 119.807 120.570 -0.111 0.000 2.716 135 I HA 0.070 4.258 4.170 0.029 0.000 0.259 135 I C 1.690 177.737 176.117 -0.116 0.000 1.172 135 I CA 0.842 62.088 61.300 -0.090 0.000 1.478 135 I CB 0.235 38.215 38.000 -0.033 0.000 1.104 135 I HN 0.585 nan 8.210 nan 0.000 0.439 136 G N 1.836 110.534 108.800 -0.170 0.000 4.391 136 G HA2 -0.240 3.737 3.960 0.029 0.000 0.210 136 G HA3 -0.240 3.737 3.960 0.029 0.000 0.210 136 G C 0.431 175.203 174.900 -0.214 0.000 1.547 136 G CA 0.078 45.082 45.100 -0.160 0.000 1.103 136 G HN 0.451 nan 8.290 nan 0.000 0.637 137 R N -0.687 119.687 120.500 -0.210 0.000 2.707 137 R HA 0.710 5.067 4.340 0.029 0.000 0.272 137 R C -1.199 175.002 176.300 -0.165 0.000 1.011 137 R CA -1.013 54.931 56.100 -0.260 0.000 0.893 137 R CB 0.929 31.147 30.300 -0.138 0.000 1.233 137 R HN 0.230 nan 8.270 nan 0.000 0.464 138 F N 1.167 121.030 119.950 -0.144 0.000 2.375 138 F HA 0.326 4.870 4.527 0.029 0.000 0.333 138 F C 1.269 177.012 175.800 -0.095 0.000 1.104 138 F CA -0.997 56.862 58.000 -0.234 0.000 1.149 138 F CB 1.477 40.360 39.000 -0.195 0.000 1.190 138 F HN 0.721 nan 8.300 nan 0.000 0.533 139 S N 1.051 116.836 115.700 0.143 0.000 2.584 139 S HA 0.078 4.565 4.470 0.029 0.000 0.270 139 S C 0.955 175.638 174.600 0.139 0.000 1.346 139 S CA -0.495 57.768 58.200 0.104 0.000 1.018 139 S CB 0.603 63.849 63.200 0.076 0.000 0.899 139 S HN 0.685 nan 8.310 nan 0.000 0.542 140 E N 1.428 121.685 120.200 0.096 0.000 2.085 140 E HA -0.107 4.261 4.350 0.029 0.000 0.194 140 E C -0.746 175.864 176.600 0.017 0.000 0.994 140 E CA 1.412 57.896 56.400 0.139 0.000 0.801 140 E CB -1.348 28.446 29.700 0.156 0.000 0.743 140 E HN 0.608 nan 8.360 nan 0.000 0.453 141 P HA -0.157 nan 4.420 nan 0.000 0.216 141 P C 1.035 178.242 177.300 -0.154 0.000 1.150 141 P CA 1.303 64.294 63.100 -0.181 0.000 0.837 141 P CB -0.025 31.576 31.700 -0.166 0.000 0.786 142 H N -0.620 118.347 119.070 -0.171 0.000 2.299 142 H HA -0.039 4.534 4.556 0.029 0.000 0.302 142 H C 1.944 177.155 175.328 -0.195 0.000 1.078 142 H CA 1.615 57.502 56.048 -0.267 0.000 1.323 142 H CB -0.306 29.344 29.762 -0.188 0.000 1.381 142 H HN -0.034 nan 8.280 nan 0.000 0.498 143 A N 0.871 123.859 122.820 0.281 0.000 1.933 143 A HA -0.203 4.135 4.320 0.029 0.000 0.218 143 A C 2.318 180.101 177.584 0.332 0.000 1.175 143 A CA 1.655 53.942 52.037 0.417 0.000 0.628 143 A CB -0.646 18.613 19.000 0.432 0.000 0.814 143 A HN 0.504 nan 8.150 nan 0.000 0.444 144 R N -1.532 119.034 120.500 0.109 0.000 2.096 144 R HA -0.169 4.189 4.340 0.029 0.000 0.235 144 R C 1.953 178.225 176.300 -0.047 0.000 1.127 144 R CA 1.828 57.806 56.100 -0.203 0.000 0.968 144 R CB -0.496 29.266 30.300 -0.897 0.000 0.861 144 R HN 0.490 nan 8.270 nan 0.000 0.440 145 F N 0.697 120.458 119.950 -0.314 0.000 2.069 145 F HA -0.267 4.277 4.527 0.028 0.000 0.298 145 F C 1.460 177.077 175.800 -0.305 0.000 1.113 145 F CA 1.653 59.400 58.000 -0.423 0.000 1.214 145 F CB -0.464 38.121 39.000 -0.690 0.000 0.978 145 F HN -0.003 nan 8.300 nan 0.000 0.474 146 Y N 0.526 120.796 120.300 -0.050 0.000 2.163 146 Y HA -0.045 4.523 4.550 0.029 0.000 0.288 146 Y C 2.688 178.550 175.900 -0.064 0.000 1.136 146 Y CA 0.784 58.803 58.100 -0.135 0.000 1.147 146 Y CB -1.683 36.826 38.460 0.082 0.000 0.987 146 Y HN 0.172 nan 8.280 nan 0.000 0.509 147 A N 0.472 123.472 122.820 0.301 0.000 1.892 147 A HA -0.228 4.110 4.320 0.029 0.000 0.218 147 A C 2.535 180.314 177.584 0.326 0.000 1.188 147 A CA 2.394 54.666 52.037 0.393 0.000 0.631 147 A CB -1.372 18.032 19.000 0.672 0.000 0.822 147 A HN 0.425 nan 8.150 nan 0.000 0.447 148 A N -0.785 122.184 122.820 0.249 0.000 1.917 148 A HA -0.283 4.054 4.320 0.029 0.000 0.219 148 A C 2.119 179.769 177.584 0.109 0.000 1.182 148 A CA 1.931 54.017 52.037 0.082 0.000 0.633 148 A CB -0.659 18.157 19.000 -0.307 0.000 0.819 148 A HN 0.699 nan 8.150 nan 0.000 0.448 149 Q N -0.809 118.878 119.800 -0.189 0.000 2.084 149 Q HA -0.107 4.250 4.340 0.029 0.000 0.202 149 Q C 1.990 177.913 176.000 -0.128 0.000 0.978 149 Q CA 1.272 56.819 55.803 -0.426 0.000 0.844 149 Q CB -0.256 27.875 28.738 -1.013 0.000 0.898 149 Q HN 0.611 nan 8.270 nan 0.000 0.426 150 I N 0.143 120.642 120.570 -0.118 0.000 2.252 150 I HA -0.197 3.990 4.170 0.029 0.000 0.245 150 I C 2.287 178.266 176.117 -0.229 0.000 1.102 150 I CA 1.010 62.150 61.300 -0.267 0.000 1.385 150 I CB -1.069 36.766 38.000 -0.275 0.000 1.064 150 I HN 0.065 nan 8.210 nan 0.000 0.414 151 V N 1.155 121.131 119.914 0.103 0.000 2.287 151 V HA -0.272 3.865 4.120 0.029 0.000 0.248 151 V C 2.634 178.877 176.094 0.247 0.000 1.053 151 V CA 1.609 64.085 62.300 0.293 0.000 1.027 151 V CB -0.560 31.408 31.823 0.242 0.000 0.646 151 V HN 0.324 nan 8.190 nan 0.000 0.447 152 L N -0.459 120.941 121.223 0.295 0.000 2.046 152 L HA -0.170 4.188 4.340 0.029 0.000 0.208 152 L C 2.632 179.665 176.870 0.271 0.000 1.077 152 L CA 1.961 57.033 54.840 0.386 0.000 0.747 152 L CB -0.999 41.479 42.059 0.698 0.000 0.896 152 L HN 0.368 nan 8.230 nan 0.000 0.432 153 T N -0.281 114.436 114.554 0.272 0.000 2.746 153 T HA -0.150 4.217 4.350 0.029 0.000 0.267 153 T C 1.655 176.355 174.700 0.000 0.000 1.039 153 T CA 1.281 63.412 62.100 0.052 0.000 1.142 153 T CB -0.251 68.693 68.868 0.126 0.000 0.866 153 T HN 0.068 nan 8.240 nan 0.000 0.444 154 F N 1.484 121.317 119.950 -0.193 0.000 2.186 154 F HA 0.087 4.631 4.527 0.029 0.000 0.299 154 F C 2.461 177.972 175.800 -0.483 0.000 1.090 154 F CA 0.202 57.853 58.000 -0.581 0.000 1.307 154 F CB -0.986 37.414 39.000 -1.000 0.000 1.019 154 F HN 0.299 nan 8.300 nan 0.000 0.489 155 E N -0.550 119.708 120.200 0.097 0.000 2.077 155 E HA -0.297 4.071 4.350 0.029 0.000 0.193 155 E C 2.280 178.891 176.600 0.018 0.000 0.989 155 E CA 1.369 57.841 56.400 0.119 0.000 0.800 155 E CB -0.511 29.266 29.700 0.128 0.000 0.746 155 E HN 0.441 nan 8.360 nan 0.000 0.452 156 Y N 1.124 121.291 120.300 -0.222 0.000 2.109 156 Y HA -0.182 4.386 4.550 0.030 0.000 0.285 156 Y C 1.990 177.748 175.900 -0.236 0.000 1.131 156 Y CA 1.828 59.739 58.100 -0.315 0.000 1.121 156 Y CB -0.404 37.506 38.460 -0.917 0.000 0.987 156 Y HN 0.009 nan 8.280 nan 0.000 0.495 157 L N -0.355 120.728 121.223 -0.232 0.000 1.989 157 L HA -0.320 4.037 4.340 0.029 0.000 0.211 157 L C 2.506 179.270 176.870 -0.178 0.000 1.071 157 L CA 2.127 56.831 54.840 -0.227 0.000 0.749 157 L CB -0.947 41.136 42.059 0.040 0.000 0.890 157 L HN 0.418 nan 8.230 nan 0.000 0.431 158 H N -1.074 117.894 119.070 -0.170 0.000 2.421 158 H HA -0.132 4.441 4.556 0.029 0.000 0.298 158 H C 2.516 177.738 175.328 -0.176 0.000 1.087 158 H CA 1.012 56.970 56.048 -0.150 0.000 1.330 158 H CB 0.047 29.782 29.762 -0.045 0.000 1.388 158 H HN 0.440 nan 8.280 nan 0.000 0.526 159 S N 0.987 116.633 115.700 -0.091 0.000 2.442 159 S HA -0.080 4.408 4.470 0.029 0.000 0.236 159 S C 1.640 176.084 174.600 -0.260 0.000 1.007 159 S CA 0.756 58.870 58.200 -0.145 0.000 0.965 159 S CB -0.271 62.843 63.200 -0.144 0.000 0.773 159 S HN 0.359 nan 8.310 nan 0.000 0.504 160 L N 0.966 121.937 121.223 -0.421 0.000 2.700 160 L HA 0.283 4.641 4.340 0.029 0.000 0.234 160 L C -0.208 176.377 176.870 -0.475 0.000 1.156 160 L CA -0.042 54.439 54.840 -0.598 0.000 0.946 160 L CB -0.349 41.026 42.059 -1.139 0.000 1.216 160 L HN 0.118 nan 8.230 nan 0.000 0.493 161 D N 0.582 120.810 120.400 -0.287 0.000 2.981 161 D HA -0.157 4.501 4.640 0.029 0.000 0.223 161 D C -0.149 176.026 176.300 -0.208 0.000 1.151 161 D CA 0.845 54.718 54.000 -0.212 0.000 0.827 161 D CB -1.259 39.428 40.800 -0.189 0.000 1.101 161 D HN 0.274 nan 8.370 nan 0.000 0.426 162 L N 0.748 121.851 121.223 -0.199 0.000 2.282 162 L HA 0.515 4.873 4.340 0.029 0.000 0.288 162 L C 0.842 177.720 176.870 0.012 0.000 1.033 162 L CA -0.655 54.125 54.840 -0.100 0.000 0.807 162 L CB 1.388 43.380 42.059 -0.112 0.000 1.209 162 L HN -0.116 nan 8.230 nan 0.000 0.423 163 I N 1.913 122.484 120.570 0.001 0.000 2.412 163 I HA 0.141 4.329 4.170 0.029 0.000 0.296 163 I C 0.118 176.296 176.117 0.102 0.000 0.987 163 I CA -0.494 60.799 61.300 -0.012 0.000 1.180 163 I CB 1.733 39.681 38.000 -0.087 0.000 1.340 163 I HN 0.583 nan 8.210 nan 0.000 0.455 164 Y N 5.351 125.613 120.300 -0.063 0.000 2.301 164 Y HA 0.082 4.650 4.550 0.029 0.000 0.295 164 Y C 1.539 177.458 175.900 0.032 0.000 1.126 164 Y CA 0.798 58.900 58.100 0.004 0.000 1.154 164 Y CB 0.216 38.700 38.460 0.040 0.000 1.075 164 Y HN 0.555 nan 8.280 nan 0.000 0.534 165 R N -0.544 119.867 120.500 -0.148 0.000 3.977 165 R HA -0.239 4.119 4.340 0.029 0.000 0.428 165 R C -0.241 175.949 176.300 -0.183 0.000 1.079 165 R CA 1.190 57.207 56.100 -0.138 0.000 1.269 165 R CB -2.027 28.232 30.300 -0.067 0.000 1.856 165 R HN 0.348 nan 8.270 nan 0.000 0.551 166 D N 0.480 120.503 120.400 -0.628 0.000 2.720 166 D HA 0.150 4.807 4.640 0.029 0.000 0.285 166 D C -0.572 175.691 176.300 -0.062 0.000 1.359 166 D CA -0.444 53.348 54.000 -0.347 0.000 0.818 166 D CB 0.266 40.794 40.800 -0.454 0.000 1.108 166 D HN 0.014 nan 8.370 nan 0.000 0.474 167 L N 2.300 123.656 121.223 0.223 0.000 2.513 167 L HA 0.177 4.535 4.340 0.029 0.000 0.272 167 L C -0.001 176.775 176.870 -0.157 0.000 1.187 167 L CA 0.934 55.966 54.840 0.320 0.000 0.895 167 L CB -0.190 42.184 42.059 0.526 0.000 1.147 167 L HN 0.134 nan 8.230 nan 0.000 0.483 168 K N 2.810 123.080 120.400 -0.218 0.000 2.660 168 K HA 0.378 4.715 4.320 0.029 0.000 0.285 168 K C -2.803 173.725 176.600 -0.121 0.000 0.997 168 K CA -1.313 54.641 56.287 -0.554 0.000 0.861 168 K CB 0.478 32.564 32.500 -0.689 0.000 1.469 168 K HN 0.023 nan 8.250 nan 0.000 0.395 169 P HA -0.138 nan 4.420 nan 0.000 0.220 169 P C 0.342 177.730 177.300 0.147 0.000 1.148 169 P CA 1.215 64.409 63.100 0.156 0.000 0.803 169 P CB 0.150 32.042 31.700 0.320 0.000 0.782 170 E N -0.709 119.524 120.200 0.055 0.000 2.204 170 E HA -0.128 4.240 4.350 0.029 0.000 0.195 170 E C 1.230 177.870 176.600 0.068 0.000 0.990 170 E CA 0.873 57.297 56.400 0.041 0.000 0.821 170 E CB -0.674 28.960 29.700 -0.110 0.000 0.750 170 E HN 0.235 nan 8.360 nan 0.000 0.477 171 N N -0.155 118.577 118.700 0.053 0.000 2.270 171 N HA 0.098 4.856 4.740 0.029 0.000 0.198 171 N C -0.689 174.883 175.510 0.103 0.000 1.117 171 N CA 0.204 53.306 53.050 0.087 0.000 0.845 171 N CB 0.516 39.064 38.487 0.103 0.000 0.980 171 N HN 0.120 nan 8.380 nan 0.000 0.486 172 L N 1.576 122.857 121.223 0.097 0.000 2.301 172 L HA 0.433 4.790 4.340 0.029 0.000 0.278 172 L C -0.261 176.670 176.870 0.102 0.000 1.022 172 L CA -0.438 54.450 54.840 0.079 0.000 0.854 172 L CB 1.163 43.244 42.059 0.037 0.000 1.226 172 L HN -0.220 nan 8.230 nan 0.000 0.429 173 L N 3.947 125.248 121.223 0.130 0.000 2.375 173 L HA 0.421 4.778 4.340 0.029 0.000 0.271 173 L C -0.095 176.851 176.870 0.126 0.000 1.107 173 L CA -0.622 54.308 54.840 0.150 0.000 0.806 173 L CB 1.385 43.556 42.059 0.186 0.000 1.146 173 L HN 0.392 nan 8.230 nan 0.000 0.447 174 I N 2.065 122.712 120.570 0.129 0.000 2.328 174 I HA 0.166 4.353 4.170 0.029 0.000 0.287 174 I C -0.063 176.110 176.117 0.093 0.000 1.012 174 I CA -0.677 60.689 61.300 0.110 0.000 1.195 174 I CB 0.823 38.881 38.000 0.096 0.000 1.350 174 I HN 0.580 nan 8.210 nan 0.000 0.464 175 D N 5.869 126.333 120.400 0.106 0.000 2.414 175 D HA 0.022 4.680 4.640 0.029 0.000 0.251 175 D C 0.634 176.945 176.300 0.019 0.000 1.252 175 D CA -0.288 53.751 54.000 0.065 0.000 0.999 175 D CB 0.841 41.692 40.800 0.085 0.000 1.093 175 D HN 0.221 nan 8.370 nan 0.000 0.515 176 Q N -0.955 118.827 119.800 -0.031 0.000 2.488 176 Q HA -0.056 4.302 4.340 0.029 0.000 0.211 176 Q C 1.336 177.297 176.000 -0.065 0.000 0.967 176 Q CA 0.911 56.660 55.803 -0.089 0.000 0.926 176 Q CB -0.152 28.473 28.738 -0.188 0.000 0.992 176 Q HN 0.619 nan 8.270 nan 0.000 0.506 177 Q N -1.385 118.428 119.800 0.023 0.000 2.360 177 Q HA 0.153 4.511 4.340 0.029 0.000 0.202 177 Q C 0.550 176.657 176.000 0.178 0.000 0.915 177 Q CA 0.389 56.258 55.803 0.109 0.000 0.943 177 Q CB 0.591 29.431 28.738 0.169 0.000 1.064 177 Q HN 0.481 nan 8.270 nan 0.000 0.511 178 G N 0.198 109.053 108.800 0.092 0.000 2.143 178 G HA2 -0.290 3.687 3.960 0.029 0.000 0.249 178 G HA3 -0.290 3.687 3.960 0.029 0.000 0.249 178 G C -0.394 174.620 174.900 0.190 0.000 0.981 178 G CA -0.030 45.097 45.100 0.044 0.000 0.665 178 G HN 0.275 nan 8.290 nan 0.000 0.528 179 Y N -0.306 120.121 120.300 0.211 0.000 2.403 179 Y HA 0.670 5.238 4.550 0.030 0.000 0.323 179 Y C 1.402 177.386 175.900 0.140 0.000 1.226 179 Y CA -1.017 57.203 58.100 0.199 0.000 1.235 179 Y CB 0.790 39.358 38.460 0.180 0.000 1.248 179 Y HN 0.125 nan 8.280 nan 0.000 0.489 180 I N 2.716 123.400 120.570 0.190 0.000 2.575 180 I HA 0.094 4.281 4.170 0.029 0.000 0.285 180 I C -0.388 175.867 176.117 0.230 0.000 1.085 180 I CA -0.213 61.160 61.300 0.121 0.000 1.403 180 I CB 0.477 38.466 38.000 -0.017 0.000 1.409 180 I HN 0.364 nan 8.210 nan 0.000 0.557 181 Q N 5.709 125.623 119.800 0.190 0.000 2.320 181 Q HA 0.355 4.713 4.340 0.029 0.000 0.268 181 Q C -1.001 175.115 176.000 0.194 0.000 1.023 181 Q CA -0.684 55.247 55.803 0.214 0.000 0.744 181 Q CB 2.469 31.321 28.738 0.189 0.000 1.246 181 Q HN 0.372 nan 8.270 nan 0.000 0.462 182 V N 2.433 122.473 119.914 0.209 0.000 2.508 182 V HA 0.268 4.405 4.120 0.029 0.000 0.281 182 V C 0.620 176.894 176.094 0.301 0.000 1.041 182 V CA 0.267 62.655 62.300 0.147 0.000 1.016 182 V CB 1.222 33.036 31.823 -0.016 0.000 0.984 182 V HN 0.699 nan 8.190 nan 0.000 0.478 183 T N 2.868 117.562 114.554 0.233 0.000 2.926 183 T HA 0.482 4.850 4.350 0.029 0.000 0.289 183 T C -0.724 174.102 174.700 0.210 0.000 1.054 183 T CA -0.229 62.068 62.100 0.328 0.000 1.015 183 T CB 1.148 70.170 68.868 0.258 0.000 1.167 183 T HN 0.941 nan 8.240 nan 0.000 0.526 184 D N 1.043 121.619 120.400 0.293 0.000 4.520 184 D HA -0.152 4.506 4.640 0.029 0.000 0.245 184 D C -0.686 175.645 176.300 0.051 0.000 1.068 184 D CA 0.353 54.448 54.000 0.157 0.000 1.211 184 D CB -1.114 39.687 40.800 0.003 0.000 0.818 184 D HN 0.443 nan 8.370 nan 0.000 0.392 185 F N 1.122 121.179 119.950 0.177 0.000 2.668 185 F HA 0.360 4.905 4.527 0.030 0.000 0.297 185 F C 2.206 178.051 175.800 0.074 0.000 1.124 185 F CA 0.172 58.295 58.000 0.206 0.000 1.353 185 F CB 0.546 39.709 39.000 0.272 0.000 0.992 185 F HN 0.381 nan 8.300 nan 0.000 0.524 186 G N -0.034 108.775 108.800 0.015 0.000 2.450 186 G HA2 -0.263 3.715 3.960 0.029 0.000 0.220 186 G HA3 -0.263 3.715 3.960 0.029 0.000 0.220 186 G C 1.223 176.051 174.900 -0.119 0.000 1.130 186 G CA 0.835 45.888 45.100 -0.079 0.000 0.760 186 G HN 0.273 nan 8.290 nan 0.000 0.557 187 F N 1.261 121.108 119.950 -0.172 0.000 2.695 187 F HA 0.575 5.121 4.527 0.030 0.000 0.303 187 F C 1.518 177.209 175.800 -0.182 0.000 1.091 187 F CA -1.231 56.577 58.000 -0.320 0.000 1.300 187 F CB -0.398 38.409 39.000 -0.321 0.000 1.071 187 F HN 0.138 nan 8.300 nan 0.000 0.578 188 A N 1.364 124.263 122.820 0.132 0.000 2.477 188 A HA 0.415 4.752 4.320 0.029 0.000 0.246 188 A C 0.345 178.067 177.584 0.230 0.000 1.078 188 A CA -0.008 52.169 52.037 0.234 0.000 0.770 188 A CB 0.206 19.503 19.000 0.494 0.000 1.011 188 A HN 0.279 nan 8.150 nan 0.000 0.494 189 K N 1.514 122.022 120.400 0.181 0.000 2.525 189 K HA 0.378 4.716 4.320 0.029 0.000 0.254 189 K C -0.769 175.886 176.600 0.093 0.000 0.934 189 K CA -0.673 55.715 56.287 0.168 0.000 0.802 189 K CB 1.638 34.218 32.500 0.134 0.000 1.295 189 K HN 0.778 nan 8.250 nan 0.000 0.433 190 R N 3.193 123.749 120.500 0.093 0.000 2.210 190 R HA 0.357 4.715 4.340 0.029 0.000 0.338 190 R C -1.417 174.875 176.300 -0.013 0.000 1.062 190 R CA -0.316 55.754 56.100 -0.050 0.000 0.902 190 R CB 0.887 31.038 30.300 -0.247 0.000 1.050 190 R HN 0.327 nan 8.270 nan 0.000 0.461 191 V N 5.111 124.989 119.914 -0.061 0.000 2.851 191 V HA 0.371 4.508 4.120 0.029 0.000 0.307 191 V C -1.534 174.508 176.094 -0.086 0.000 1.129 191 V CA -1.003 61.264 62.300 -0.054 0.000 0.932 191 V CB 2.299 34.087 31.823 -0.058 0.000 1.024 191 V HN 0.708 nan 8.190 nan 0.000 0.426 192 K N 5.258 125.622 120.400 -0.060 0.000 2.264 192 K HA 0.673 5.010 4.320 0.029 0.000 0.277 192 K C 0.650 177.212 176.600 -0.063 0.000 1.067 192 K CA 0.441 56.691 56.287 -0.061 0.000 0.900 192 K CB 0.777 33.256 32.500 -0.036 0.000 1.124 192 K HN 1.445 nan 8.250 nan 0.000 0.469 193 G N 4.004 112.749 108.800 -0.091 0.000 2.742 193 G HA2 -0.278 3.699 3.960 0.029 0.000 0.255 193 G HA3 -0.278 3.699 3.960 0.029 0.000 0.255 193 G C -0.661 174.125 174.900 -0.190 0.000 1.322 193 G CA -0.618 44.418 45.100 -0.106 0.000 0.967 193 G HN 0.548 nan 8.290 nan 0.000 0.556 194 R N 0.010 120.364 120.500 -0.243 0.000 2.732 194 R HA 0.759 5.117 4.340 0.029 0.000 0.278 194 R C -0.355 175.552 176.300 -0.655 0.000 0.976 194 R CA 0.033 55.810 56.100 -0.539 0.000 0.963 194 R CB 2.001 31.878 30.300 -0.705 0.000 1.150 194 R HN 0.642 nan 8.270 nan 0.000 0.478 195 T N -0.131 113.818 114.554 -1.007 0.000 2.841 195 T HA 0.542 4.910 4.350 0.029 0.000 0.296 195 T C -1.393 172.658 174.700 -1.081 0.000 1.166 195 T CA -0.589 61.089 62.100 -0.704 0.000 1.007 195 T CB 0.989 69.622 68.868 -0.392 0.000 1.253 195 T HN 0.420 nan 8.240 nan 0.000 0.511 199 C N 1.625 120.750 119.300 -0.292 0.000 3.285 199 C HA 1.082 5.560 4.460 0.029 0.000 0.325 199 C C 0.429 175.110 174.990 -0.515 0.000 1.304 199 C CA 0.033 58.677 59.018 -0.623 0.000 1.319 199 C CB 1.112 28.074 27.740 -1.297 0.000 1.640 199 C HN 2.325 nan 8.230 nan 0.000 0.477 200 G N 1.179 109.759 108.800 -0.366 0.000 2.280 200 G HA2 0.441 4.419 3.960 0.029 0.000 0.277 200 G HA3 0.441 4.419 3.960 0.029 0.000 0.277 200 G C -0.919 174.077 174.900 0.160 0.000 1.288 200 G CA -0.034 45.087 45.100 0.035 0.000 1.075 200 G HN 1.427 nan 8.290 nan 0.000 0.480 201 T N 2.424 117.081 114.554 0.172 0.000 2.792 201 T HA 0.589 4.957 4.350 0.029 0.000 0.280 201 T C -1.610 173.242 174.700 0.254 0.000 0.990 201 T CA -0.784 61.433 62.100 0.196 0.000 0.960 201 T CB 2.391 71.359 68.868 0.168 0.000 0.939 201 T HN 0.264 nan 8.240 nan 0.000 0.439 202 P HA -0.177 nan 4.420 nan 0.000 0.217 202 P C 1.238 178.707 177.300 0.282 0.000 1.158 202 P CA 1.247 64.526 63.100 0.298 0.000 0.887 202 P CB 0.245 32.001 31.700 0.093 0.000 0.792 203 E N -2.369 117.996 120.200 0.274 0.000 2.209 203 E HA -0.179 4.189 4.350 0.029 0.000 0.196 203 E C 1.384 178.143 176.600 0.265 0.000 0.993 203 E CA 1.153 57.727 56.400 0.289 0.000 0.819 203 E CB -0.699 29.202 29.700 0.335 0.000 0.745 203 E HN 0.458 nan 8.360 nan 0.000 0.477 204 Y N -0.403 120.059 120.300 0.269 0.000 2.458 204 Y HA 0.231 4.799 4.550 0.030 0.000 0.256 204 Y C 0.245 176.325 175.900 0.300 0.000 1.159 204 Y CA -0.277 58.013 58.100 0.317 0.000 1.261 204 Y CB 0.348 38.957 38.460 0.249 0.000 1.119 204 Y HN -0.108 nan 8.280 nan 0.000 0.524 205 L N 1.033 122.412 121.223 0.260 0.000 2.455 205 L HA 0.238 4.596 4.340 0.029 0.000 0.272 205 L C 0.774 177.464 176.870 -0.299 0.000 1.174 205 L CA -0.590 54.240 54.840 -0.017 0.000 0.869 205 L CB 0.326 42.330 42.059 -0.092 0.000 1.130 205 L HN 0.089 nan 8.230 nan 0.000 0.474 206 A N 5.872 128.333 122.820 -0.597 0.000 2.445 206 A HA 0.272 4.609 4.320 0.029 0.000 0.242 206 A C -1.466 175.570 177.584 -0.912 0.000 1.075 206 A CA -1.065 50.239 52.037 -1.221 0.000 0.777 206 A CB 0.037 18.580 19.000 -0.761 0.000 1.013 206 A HN 0.603 nan 8.150 nan 0.000 0.493 207 P HA -0.232 nan 4.420 nan 0.000 0.216 207 P C 1.307 178.349 177.300 -0.431 0.000 1.153 207 P CA 1.810 64.541 63.100 -0.615 0.000 0.858 207 P CB 0.047 31.425 31.700 -0.537 0.000 0.789 208 E N -0.105 119.857 120.200 -0.397 0.000 2.268 208 E HA -0.135 4.232 4.350 0.029 0.000 0.195 208 E C 1.911 178.349 176.600 -0.269 0.000 0.995 208 E CA 1.060 57.305 56.400 -0.258 0.000 0.836 208 E CB -1.042 28.556 29.700 -0.170 0.000 0.763 208 E HN 0.300 nan 8.360 nan 0.000 0.491 209 I N 0.881 121.177 120.570 -0.457 0.000 2.233 209 I HA -0.190 3.998 4.170 0.029 0.000 0.243 209 I C 2.622 178.534 176.117 -0.342 0.000 1.093 209 I CA 0.788 61.782 61.300 -0.510 0.000 1.380 209 I CB -0.259 37.303 38.000 -0.730 0.000 1.067 209 I HN -0.013 nan 8.210 nan 0.000 0.413 210 I N 0.806 121.133 120.570 -0.405 0.000 2.163 210 I HA -0.307 3.880 4.170 0.029 0.000 0.243 210 I C 2.446 178.404 176.117 -0.264 0.000 1.085 210 I CA 1.550 62.598 61.300 -0.421 0.000 1.347 210 I CB -0.326 37.383 38.000 -0.486 0.000 1.044 210 I HN 0.184 nan 8.210 nan 0.000 0.408 211 L N -0.295 120.799 121.223 -0.215 0.000 2.265 211 L HA -0.204 4.154 4.340 0.029 0.000 0.215 211 L C 1.724 178.552 176.870 -0.070 0.000 1.117 211 L CA 1.034 55.796 54.840 -0.131 0.000 0.782 211 L CB -0.350 41.637 42.059 -0.120 0.000 0.914 211 L HN 0.468 nan 8.230 nan 0.000 0.441 212 S N -0.249 115.418 115.700 -0.056 0.000 3.482 212 S HA -0.211 4.277 4.470 0.029 0.000 0.294 212 S C 1.034 175.707 174.600 0.122 0.000 1.244 212 S CA 1.333 59.552 58.200 0.031 0.000 0.911 212 S CB -1.159 62.046 63.200 0.007 0.000 1.070 212 S HN 0.719 nan 8.310 nan 0.000 0.614 213 K N 0.647 121.097 120.400 0.083 0.000 2.374 213 K HA 0.534 4.871 4.320 0.029 0.000 0.196 213 K C 1.094 177.763 176.600 0.114 0.000 1.023 213 K CA 0.040 56.410 56.287 0.139 0.000 1.103 213 K CB 0.339 32.875 32.500 0.060 0.000 0.848 213 K HN 1.167 nan 8.250 nan 0.000 0.528 214 G N 1.168 109.873 108.800 -0.158 0.000 2.662 214 G HA2 -0.106 3.871 3.960 0.029 0.000 0.686 214 G HA3 -0.106 3.871 3.960 0.029 0.000 0.686 214 G C -1.033 173.588 174.900 -0.465 0.000 1.271 214 G CA -0.531 43.986 45.100 -0.972 0.000 0.816 214 G HN 0.448 nan 8.290 nan 0.000 0.608 215 Y N -1.285 118.620 120.300 -0.659 0.000 2.750 215 Y HA 0.800 5.367 4.550 0.029 0.000 0.335 215 Y C -0.400 175.283 175.900 -0.361 0.000 1.252 215 Y CA -0.834 57.028 58.100 -0.397 0.000 1.064 215 Y CB 0.575 38.849 38.460 -0.310 0.000 1.321 215 Y HN 1.348 nan 8.280 nan 0.000 0.451 216 N N -0.242 118.428 118.700 -0.049 0.000 3.283 216 N HA 0.242 4.999 4.740 0.029 0.000 0.338 216 N C 0.104 175.576 175.510 -0.063 0.000 1.517 216 N CA -0.510 52.469 53.050 -0.119 0.000 0.733 216 N CB 0.643 39.046 38.487 -0.139 0.000 1.797 216 N HN 0.837 nan 8.380 nan 0.000 0.637 217 K N -1.459 118.821 120.400 -0.200 0.000 2.360 217 K HA 0.002 4.340 4.320 0.029 0.000 0.201 217 K C 1.411 177.856 176.600 -0.259 0.000 1.046 217 K CA 1.321 57.361 56.287 -0.412 0.000 0.940 217 K CB -0.524 31.460 32.500 -0.860 0.000 0.748 217 K HN 0.460 nan 8.250 nan 0.000 0.465 218 A N 2.026 124.843 122.820 -0.005 0.000 2.131 218 A HA -0.113 4.224 4.320 0.029 0.000 0.220 218 A C 2.352 180.044 177.584 0.180 0.000 1.158 218 A CA 1.572 53.736 52.037 0.212 0.000 0.665 218 A CB -0.798 18.324 19.000 0.203 0.000 0.795 218 A HN 0.364 nan 8.150 nan 0.000 0.460 219 V N -2.590 117.345 119.914 0.036 0.000 2.626 219 V HA -0.162 3.976 4.120 0.029 0.000 0.252 219 V C 1.663 177.804 176.094 0.078 0.000 1.067 219 V CA 2.196 64.504 62.300 0.013 0.000 1.081 219 V CB -0.676 31.033 31.823 -0.190 0.000 0.686 219 V HN 0.361 nan 8.190 nan 0.000 0.468 220 D N 0.081 120.413 120.400 -0.113 0.000 2.144 220 D HA -0.113 4.544 4.640 0.029 0.000 0.200 220 D C 1.828 178.132 176.300 0.008 0.000 0.978 220 D CA 1.787 55.607 54.000 -0.301 0.000 0.833 220 D CB -0.300 39.876 40.800 -1.040 0.000 0.961 220 D HN 0.722 nan 8.370 nan 0.000 0.470 221 W N 0.594 122.075 121.300 0.301 0.000 2.381 221 W HA -0.095 4.583 4.660 0.030 0.000 0.301 221 W C 2.429 179.162 176.519 0.357 0.000 1.205 221 W CA -0.159 57.407 57.345 0.368 0.000 1.285 221 W CB -0.539 29.109 29.460 0.312 0.000 1.133 221 W HN 0.054 nan 8.180 nan 0.000 0.521 222 W N 1.638 123.168 121.300 0.383 0.000 2.317 222 W HA -0.328 4.349 4.660 0.029 0.000 0.318 222 W C 2.106 178.793 176.519 0.280 0.000 1.227 222 W CA 2.874 60.381 57.345 0.270 0.000 1.269 222 W CB -1.011 28.545 29.460 0.159 0.000 1.155 222 W HN -0.066 nan 8.180 nan 0.000 0.484 223 A N 0.815 123.987 122.820 0.587 0.000 1.940 223 A HA -0.224 4.114 4.320 0.029 0.000 0.219 223 A C 1.993 179.871 177.584 0.490 0.000 1.176 223 A CA 1.835 54.215 52.037 0.572 0.000 0.631 223 A CB -1.179 18.176 19.000 0.592 0.000 0.814 223 A HN 0.380 nan 8.150 nan 0.000 0.446 224 L N 0.237 121.762 121.223 0.505 0.000 2.042 224 L HA -0.073 4.284 4.340 0.029 0.000 0.210 224 L C 2.389 179.435 176.870 0.293 0.000 1.076 224 L CA 2.409 57.525 54.840 0.459 0.000 0.749 224 L CB -1.125 41.298 42.059 0.607 0.000 0.893 224 L HN 0.300 nan 8.230 nan 0.000 0.432 225 G N -1.011 107.892 108.800 0.170 0.000 2.469 225 G HA2 -0.236 3.741 3.960 0.029 0.000 0.219 225 G HA3 -0.236 3.741 3.960 0.029 0.000 0.219 225 G C 1.506 176.369 174.900 -0.062 0.000 1.150 225 G CA 1.276 46.362 45.100 -0.023 0.000 0.763 225 G HN 0.371 nan 8.290 nan 0.000 0.561 226 V N 0.724 120.561 119.914 -0.128 0.000 2.343 226 V HA -0.135 4.003 4.120 0.029 0.000 0.247 226 V C 2.660 178.762 176.094 0.012 0.000 1.051 226 V CA 1.631 63.798 62.300 -0.221 0.000 1.036 226 V CB -0.594 30.897 31.823 -0.552 0.000 0.654 226 V HN 0.352 nan 8.190 nan 0.000 0.451 227 L N -0.001 121.401 121.223 0.299 0.000 2.017 227 L HA -0.142 4.216 4.340 0.029 0.000 0.208 227 L C 2.212 179.258 176.870 0.293 0.000 1.073 227 L CA 1.917 57.024 54.840 0.446 0.000 0.745 227 L CB -0.473 41.860 42.059 0.457 0.000 0.894 227 L HN 0.202 nan 8.230 nan 0.000 0.432 228 I N -1.746 118.957 120.570 0.221 0.000 2.127 228 I HA -0.351 3.836 4.170 0.029 0.000 0.241 228 I C 2.388 178.544 176.117 0.064 0.000 1.075 228 I CA 1.733 63.107 61.300 0.123 0.000 1.334 228 I CB -0.536 37.457 38.000 -0.012 0.000 1.040 228 I HN 0.338 nan 8.210 nan 0.000 0.405 229 Y N 1.678 121.955 120.300 -0.038 0.000 2.053 229 Y HA -0.372 4.196 4.550 0.029 0.000 0.277 229 Y C 2.630 178.540 175.900 0.018 0.000 1.159 229 Y CA 2.338 60.458 58.100 0.033 0.000 1.125 229 Y CB -0.454 37.987 38.460 -0.032 0.000 0.969 229 Y HN 0.187 nan 8.280 nan 0.000 0.492 230 E N -0.421 119.956 120.200 0.295 0.000 2.058 230 E HA -0.282 4.086 4.350 0.029 0.000 0.194 230 E C 2.250 178.882 176.600 0.052 0.000 0.997 230 E CA 1.946 58.459 56.400 0.189 0.000 0.801 230 E CB -0.282 29.575 29.700 0.262 0.000 0.746 230 E HN 0.555 nan 8.360 nan 0.000 0.450 231 M N -0.084 119.571 119.600 0.091 0.000 2.080 231 M HA -0.208 4.289 4.480 0.029 0.000 0.260 231 M C 2.413 178.693 176.300 -0.033 0.000 1.068 231 M CA 1.839 57.153 55.300 0.023 0.000 1.109 231 M CB -0.204 32.596 32.600 0.333 0.000 1.342 231 M HN 0.263 nan 8.290 nan 0.000 0.405 232 A N -0.519 122.310 122.820 0.015 0.000 1.975 232 A HA 0.189 4.527 4.320 0.029 0.000 0.215 232 A C 2.221 179.909 177.584 0.172 0.000 1.170 232 A CA 1.368 53.420 52.037 0.025 0.000 0.656 232 A CB -0.575 18.250 19.000 -0.290 0.000 0.821 232 A HN 0.485 nan 8.150 nan 0.000 0.449 233 A N -1.976 120.861 122.820 0.027 0.000 2.021 233 A HA 0.400 4.737 4.320 0.029 0.000 0.216 233 A C 1.969 179.386 177.584 -0.279 0.000 1.163 233 A CA 1.435 53.309 52.037 -0.272 0.000 0.676 233 A CB -0.647 17.741 19.000 -1.021 0.000 0.818 233 A HN 1.785 nan 8.150 nan 0.000 0.453 234 G N -2.493 106.187 108.800 -0.200 0.000 2.175 234 G HA2 -0.247 3.731 3.960 0.029 0.000 0.244 234 G HA3 -0.247 3.731 3.960 0.029 0.000 0.244 234 G C 0.071 174.991 174.900 0.034 0.000 0.982 234 G CA 0.753 45.786 45.100 -0.112 0.000 0.641 234 G HN 1.693 nan 8.290 nan 0.000 0.527 235 Y N -2.100 118.215 120.300 0.025 0.000 2.624 235 Y HA 0.778 5.346 4.550 0.029 0.000 0.334 235 Y C -2.969 173.029 175.900 0.163 0.000 1.155 235 Y CA -2.663 55.457 58.100 0.033 0.000 1.046 235 Y CB 0.711 39.122 38.460 -0.080 0.000 1.316 235 Y HN 0.083 nan 8.280 nan 0.000 0.457 236 P HA 0.232 nan 4.420 nan 0.000 0.276 236 P C -2.315 174.902 177.300 -0.139 0.000 1.244 236 P CA -1.782 61.378 63.100 0.100 0.000 0.801 236 P CB 1.565 33.355 31.700 0.150 0.000 1.006 237 P HA -0.007 nan 4.420 nan 0.000 0.219 237 P C -0.180 176.527 177.300 -0.989 0.000 1.150 237 P CA 1.322 63.497 63.100 -1.542 0.000 0.814 237 P CB 0.050 30.453 31.700 -2.161 0.000 0.787 238 F N 0.081 119.945 119.950 -0.145 0.000 2.430 238 F HA 0.446 4.990 4.527 0.029 0.000 0.362 238 F C -0.110 175.749 175.800 0.099 0.000 1.103 238 F CA -1.137 56.854 58.000 -0.015 0.000 1.045 238 F CB 0.594 39.598 39.000 0.006 0.000 1.276 238 F HN -0.234 nan 8.300 nan 0.000 0.444 239 F N 2.398 122.403 119.950 0.091 0.000 2.551 239 F HA 0.897 5.442 4.527 0.029 0.000 0.316 239 F C -0.813 175.003 175.800 0.027 0.000 1.089 239 F CA -0.679 57.357 58.000 0.060 0.000 0.915 239 F CB 1.483 40.515 39.000 0.054 0.000 1.186 239 F HN 0.548 nan 8.300 nan 0.000 0.456 240 A N 4.065 126.431 122.820 -0.756 0.000 2.586 240 A HA 0.351 4.688 4.320 0.029 0.000 0.290 240 A C -0.259 176.924 177.584 -0.668 0.000 1.086 240 A CA -0.188 51.548 52.037 -0.503 0.000 0.665 240 A CB 0.807 19.662 19.000 -0.241 0.000 1.279 240 A HN 0.717 nan 8.150 nan 0.000 0.423 241 D N -0.141 120.054 120.400 -0.342 0.000 2.123 241 D HA -0.102 4.556 4.640 0.029 0.000 0.196 241 D C 0.480 176.639 176.300 -0.234 0.000 0.992 241 D CA 2.200 56.057 54.000 -0.237 0.000 0.833 241 D CB 0.202 40.933 40.800 -0.115 0.000 0.954 241 D HN 0.537 nan 8.370 nan 0.000 0.455 242 Q N -1.441 118.221 119.800 -0.230 0.000 2.397 242 Q HA 0.311 4.669 4.340 0.029 0.000 0.275 242 Q C -2.112 173.715 176.000 -0.290 0.000 1.090 242 Q CA -1.989 53.691 55.803 -0.205 0.000 0.809 242 Q CB 2.316 30.972 28.738 -0.138 0.000 1.362 242 Q HN -0.162 nan 8.270 nan 0.000 0.431 243 P HA -0.236 nan 4.420 nan 0.000 0.216 243 P C 1.172 177.959 177.300 -0.856 0.000 1.154 243 P CA 1.342 64.057 63.100 -0.642 0.000 0.865 243 P CB 0.188 31.617 31.700 -0.452 0.000 0.789 244 I N -0.861 119.481 120.570 -0.381 0.000 2.163 244 I HA -0.350 3.838 4.170 0.029 0.000 0.243 244 I C 2.173 178.199 176.117 -0.150 0.000 1.085 244 I CA 1.793 63.002 61.300 -0.152 0.000 1.347 244 I CB -0.216 37.761 38.000 -0.038 0.000 1.044 244 I HN -0.047 nan 8.210 nan 0.000 0.408 245 Q N 0.264 119.959 119.800 -0.174 0.000 2.167 245 Q HA -0.162 4.196 4.340 0.029 0.000 0.202 245 Q C 2.180 178.093 176.000 -0.146 0.000 0.970 245 Q CA 1.697 57.421 55.803 -0.131 0.000 0.855 245 Q CB -0.073 28.591 28.738 -0.123 0.000 0.911 245 Q HN 0.587 nan 8.270 nan 0.000 0.438 246 I N -0.445 119.969 120.570 -0.261 0.000 2.226 246 I HA -0.281 3.907 4.170 0.029 0.000 0.245 246 I C 1.595 177.645 176.117 -0.111 0.000 1.100 246 I CA 1.041 62.220 61.300 -0.203 0.000 1.374 246 I CB -0.257 37.571 38.000 -0.287 0.000 1.057 246 I HN 0.204 nan 8.210 nan 0.000 0.413 247 Y N 1.123 121.369 120.300 -0.089 0.000 2.224 247 Y HA -0.200 4.367 4.550 0.029 0.000 0.289 247 Y C 2.498 178.311 175.900 -0.146 0.000 1.146 247 Y CA 0.699 58.720 58.100 -0.131 0.000 1.182 247 Y CB -1.066 37.328 38.460 -0.111 0.000 0.983 247 Y HN 0.250 nan 8.280 nan 0.000 0.524 248 E N 0.371 120.589 120.200 0.029 0.000 2.051 248 E HA -0.212 4.156 4.350 0.029 0.000 0.192 248 E C 2.069 178.644 176.600 -0.042 0.000 0.991 248 E CA 1.437 57.831 56.400 -0.011 0.000 0.799 248 E CB -0.127 29.567 29.700 -0.011 0.000 0.748 248 E HN 0.470 nan 8.360 nan 0.000 0.449 249 K N 0.383 120.763 120.400 -0.033 0.000 2.057 249 K HA -0.142 4.195 4.320 0.029 0.000 0.207 249 K C 2.169 178.605 176.600 -0.274 0.000 1.049 249 K CA 1.091 57.380 56.287 0.002 0.000 0.931 249 K CB -0.157 32.452 32.500 0.181 0.000 0.714 249 K HN 0.130 nan 8.250 nan 0.000 0.440 250 I N 0.983 121.240 120.570 -0.522 0.000 2.142 250 I HA -0.246 3.941 4.170 0.029 0.000 0.240 250 I C 2.271 178.118 176.117 -0.450 0.000 1.078 250 I CA 1.226 62.003 61.300 -0.872 0.000 1.343 250 I CB -0.341 37.346 38.000 -0.523 0.000 1.046 250 I HN 0.037 nan 8.210 nan 0.000 0.405 251 V N -1.617 118.137 119.914 -0.267 0.000 3.380 251 V HA -0.061 4.077 4.120 0.029 0.000 0.268 251 V C 2.363 178.400 176.094 -0.095 0.000 1.168 251 V CA 1.229 63.418 62.300 -0.184 0.000 1.156 251 V CB -0.665 31.066 31.823 -0.153 0.000 0.785 251 V HN 0.505 nan 8.190 nan 0.000 0.487 252 S N 1.057 116.713 115.700 -0.073 0.000 2.382 252 S HA 0.116 4.604 4.470 0.029 0.000 0.228 252 S C 1.942 176.556 174.600 0.024 0.000 1.027 252 S CA 1.395 59.588 58.200 -0.012 0.000 0.991 252 S CB -0.808 62.400 63.200 0.014 0.000 0.823 252 S HN 2.010 nan 8.310 nan 0.000 0.469 253 G N 0.537 109.372 108.800 0.058 0.000 2.130 253 G HA2 -0.187 3.791 3.960 0.029 0.000 0.216 253 G HA3 -0.187 3.791 3.960 0.029 0.000 0.216 253 G C -0.204 174.768 174.900 0.119 0.000 0.999 253 G CA 0.141 45.305 45.100 0.107 0.000 0.686 253 G HN 0.627 nan 8.290 nan 0.000 0.515 254 K N -0.080 120.406 120.400 0.143 0.000 2.426 254 K HA 0.664 5.002 4.320 0.029 0.000 0.254 254 K C -0.650 176.018 176.600 0.113 0.000 0.936 254 K CA -0.704 55.641 56.287 0.096 0.000 0.801 254 K CB 2.849 35.386 32.500 0.061 0.000 1.139 254 K HN 0.087 nan 8.250 nan 0.000 0.424 255 V N 2.482 122.328 119.914 -0.114 0.000 2.789 255 V HA 0.464 4.601 4.120 0.029 0.000 0.311 255 V C -0.845 174.857 176.094 -0.654 0.000 1.073 255 V CA -1.023 61.005 62.300 -0.453 0.000 0.921 255 V CB 1.975 33.381 31.823 -0.695 0.000 1.009 255 V HN 0.684 nan 8.190 nan 0.000 0.426 256 R N 3.130 123.277 120.500 -0.589 0.000 2.343 256 R HA 0.642 5.000 4.340 0.029 0.000 0.320 256 R C -1.783 174.254 176.300 -0.438 0.000 0.956 256 R CA -0.235 55.606 56.100 -0.431 0.000 0.836 256 R CB 0.661 30.848 30.300 -0.189 0.000 1.151 256 R HN 0.418 nan 8.270 nan 0.000 0.450 257 F N 5.512 125.393 119.950 -0.116 0.000 2.421 257 F HA 0.503 5.047 4.527 0.029 0.000 0.337 257 F C -1.614 173.872 175.800 -0.523 0.000 1.105 257 F CA -2.594 55.194 58.000 -0.354 0.000 1.049 257 F CB 1.229 40.084 39.000 -0.241 0.000 1.139 257 F HN 0.500 nan 8.300 nan 0.000 0.479 258 P HA 0.015 nan 4.420 nan 0.000 0.268 258 P C 0.668 177.676 177.300 -0.486 0.000 1.208 258 P CA 0.151 62.844 63.100 -0.677 0.000 0.777 258 P CB 0.638 31.655 31.700 -1.138 0.000 0.875 259 S N 1.155 116.719 115.700 -0.228 0.000 2.399 259 S HA -0.234 4.253 4.470 0.029 0.000 0.231 259 S C 1.610 176.191 174.600 -0.031 0.000 1.022 259 S CA 1.244 59.397 58.200 -0.080 0.000 0.983 259 S CB -1.287 61.912 63.200 -0.003 0.000 0.803 259 S HN 0.679 nan 8.310 nan 0.000 0.480 260 H N -0.939 118.162 119.070 0.052 0.000 2.555 260 H HA 0.192 4.765 4.556 0.029 0.000 0.269 260 H C -0.317 175.134 175.328 0.206 0.000 0.988 260 H CA -0.230 55.881 56.048 0.105 0.000 1.178 260 H CB -0.555 29.261 29.762 0.091 0.000 1.373 260 H HN 0.319 nan 8.280 nan 0.000 0.588 261 F N 3.901 123.619 119.950 -0.386 0.000 2.543 261 F HA 0.046 4.591 4.527 0.029 0.000 0.375 261 F C 1.184 176.891 175.800 -0.155 0.000 1.075 261 F CA -0.688 57.142 58.000 -0.282 0.000 1.225 261 F CB 0.638 39.396 39.000 -0.403 0.000 1.099 261 F HN 0.165 nan 8.300 nan 0.000 0.561 262 S N 1.504 117.198 115.700 -0.010 0.000 2.576 262 S HA 0.069 4.556 4.470 0.029 0.000 0.272 262 S C 1.321 175.893 174.600 -0.048 0.000 1.352 262 S CA -0.185 58.017 58.200 0.002 0.000 1.021 262 S CB 0.838 64.070 63.200 0.053 0.000 0.887 262 S HN 0.696 nan 8.310 nan 0.000 0.542 263 S N 0.897 116.585 115.700 -0.020 0.000 2.370 263 S HA -0.188 4.299 4.470 0.029 0.000 0.226 263 S C 1.205 175.774 174.600 -0.051 0.000 1.033 263 S CA 1.333 59.508 58.200 -0.040 0.000 1.011 263 S CB -0.863 62.330 63.200 -0.011 0.000 0.852 263 S HN 0.798 nan 8.310 nan 0.000 0.457 264 D N 1.424 121.834 120.400 0.017 0.000 2.117 264 D HA -0.042 4.616 4.640 0.029 0.000 0.197 264 D C 1.960 178.243 176.300 -0.027 0.000 0.987 264 D CA 1.041 55.106 54.000 0.109 0.000 0.829 264 D CB -0.407 40.532 40.800 0.231 0.000 0.961 264 D HN 0.332 nan 8.370 nan 0.000 0.460 265 L N 1.724 122.778 121.223 -0.282 0.000 2.042 265 L HA -0.175 4.182 4.340 0.029 0.000 0.210 265 L C 2.023 178.477 176.870 -0.694 0.000 1.076 265 L CA 1.782 56.097 54.840 -0.874 0.000 0.749 265 L CB -0.395 41.066 42.059 -0.996 0.000 0.893 265 L HN -0.137 nan 8.230 nan 0.000 0.432 266 K N -0.679 119.393 120.400 -0.546 0.000 2.026 266 K HA -0.231 4.107 4.320 0.029 0.000 0.208 266 K C 1.905 178.180 176.600 -0.542 0.000 1.048 266 K CA 1.758 57.585 56.287 -0.768 0.000 0.929 266 K CB -0.372 31.740 32.500 -0.646 0.000 0.713 266 K HN 0.432 nan 8.250 nan 0.000 0.439 267 D N 0.841 121.068 120.400 -0.289 0.000 2.104 267 D HA -0.192 4.466 4.640 0.029 0.000 0.194 267 D C 1.854 177.994 176.300 -0.266 0.000 0.994 267 D CA 0.798 54.707 54.000 -0.152 0.000 0.830 267 D CB 0.051 40.877 40.800 0.043 0.000 0.959 267 D HN 0.009 nan 8.370 nan 0.000 0.452 268 L N 0.137 121.098 121.223 -0.437 0.000 2.046 268 L HA -0.052 4.306 4.340 0.029 0.000 0.208 268 L C 1.982 178.573 176.870 -0.465 0.000 1.077 268 L CA 1.550 55.953 54.840 -0.729 0.000 0.747 268 L CB -0.498 41.056 42.059 -0.841 0.000 0.896 268 L HN 0.207 nan 8.230 nan 0.000 0.432 269 L N -1.039 119.933 121.223 -0.419 0.000 2.141 269 L HA -0.123 4.234 4.340 0.029 0.000 0.209 269 L C 2.720 179.526 176.870 -0.108 0.000 1.094 269 L CA 0.888 55.587 54.840 -0.236 0.000 0.763 269 L CB -0.525 41.439 42.059 -0.158 0.000 0.908 269 L HN 0.213 nan 8.230 nan 0.000 0.437 270 R N 0.269 120.693 120.500 -0.127 0.000 2.120 270 R HA -0.136 4.221 4.340 0.029 0.000 0.234 270 R C 1.808 178.053 176.300 -0.092 0.000 1.123 270 R CA 1.674 57.769 56.100 -0.008 0.000 0.975 270 R CB -0.261 30.034 30.300 -0.008 0.000 0.866 270 R HN 0.469 nan 8.270 nan 0.000 0.446 271 N N -0.365 118.174 118.700 -0.268 0.000 2.416 271 N HA 0.013 4.771 4.740 0.029 0.000 0.177 271 N C 1.443 176.853 175.510 -0.166 0.000 1.036 271 N CA 0.379 53.188 53.050 -0.402 0.000 0.901 271 N CB 0.278 38.048 38.487 -1.195 0.000 0.976 271 N HN 0.091 nan 8.380 nan 0.000 0.444 272 L N 0.054 121.209 121.223 -0.114 0.000 2.145 272 L HA 0.108 4.466 4.340 0.029 0.000 0.201 272 L C 0.720 177.578 176.870 -0.019 0.000 1.075 272 L CA 0.548 55.409 54.840 0.035 0.000 0.773 272 L CB -0.031 42.049 42.059 0.035 0.000 0.936 272 L HN 0.130 nan 8.230 nan 0.000 0.451 273 L N 1.219 122.320 121.223 -0.203 0.000 2.919 273 L HA 0.065 4.423 4.340 0.029 0.000 0.242 273 L C 0.128 177.020 176.870 0.037 0.000 1.366 273 L CA -0.278 54.248 54.840 -0.524 0.000 1.212 273 L CB -0.530 41.235 42.059 -0.490 0.000 1.604 273 L HN 0.195 nan 8.230 nan 0.000 0.433 274 Q N -0.146 119.816 119.800 0.270 0.000 2.322 274 Q HA 0.154 4.511 4.340 0.029 0.000 0.256 274 Q C 0.593 176.860 176.000 0.444 0.000 0.960 274 Q CA 0.012 56.001 55.803 0.310 0.000 0.934 274 Q CB 1.799 30.656 28.738 0.200 0.000 1.200 274 Q HN 0.138 nan 8.270 nan 0.000 0.435 275 V N 2.878 123.000 119.914 0.346 0.000 2.407 275 V HA -0.121 4.017 4.120 0.029 0.000 0.248 275 V C 0.504 176.641 176.094 0.073 0.000 1.055 275 V CA 1.895 64.309 62.300 0.190 0.000 1.049 275 V CB -0.297 31.593 31.823 0.111 0.000 0.662 275 V HN 0.839 nan 8.190 nan 0.000 0.455 276 D N 0.518 120.976 120.400 0.097 0.000 2.347 276 D HA 0.152 4.809 4.640 0.029 0.000 0.235 276 D C 1.049 177.402 176.300 0.089 0.000 1.149 276 D CA -0.496 53.543 54.000 0.064 0.000 0.850 276 D CB 1.170 42.007 40.800 0.060 0.000 1.061 276 D HN 0.212 nan 8.370 nan 0.000 0.487 277 L N 2.196 123.457 121.223 0.064 0.000 2.551 277 L HA 0.017 4.374 4.340 0.029 0.000 0.230 277 L C 1.453 178.378 176.870 0.091 0.000 1.163 277 L CA 1.707 56.599 54.840 0.087 0.000 0.826 277 L CB -1.202 40.884 42.059 0.045 0.000 0.943 277 L HN 0.378 nan 8.230 nan 0.000 0.452 278 T N -4.583 110.016 114.554 0.076 0.000 3.044 278 T HA 0.179 4.547 4.350 0.029 0.000 0.250 278 T C 1.385 176.138 174.700 0.088 0.000 1.081 278 T CA 0.230 62.371 62.100 0.069 0.000 1.040 278 T CB -0.102 68.794 68.868 0.047 0.000 0.962 278 T HN 0.469 nan 8.240 nan 0.000 0.506 279 K N 0.368 120.836 120.400 0.114 0.000 2.374 279 K HA 0.284 4.621 4.320 0.029 0.000 0.202 279 K C 0.753 177.477 176.600 0.206 0.000 1.040 279 K CA -0.400 55.973 56.287 0.143 0.000 1.085 279 K CB 0.727 33.301 32.500 0.124 0.000 0.873 279 K HN 0.149 nan 8.250 nan 0.000 0.539 280 R N 1.370 121.995 120.500 0.209 0.000 2.347 280 R HA 0.090 4.448 4.340 0.029 0.000 0.304 280 R C -0.707 175.780 176.300 0.311 0.000 1.072 280 R CA -0.446 55.815 56.100 0.268 0.000 0.980 280 R CB 0.249 30.722 30.300 0.289 0.000 0.986 280 R HN -0.167 nan 8.270 nan 0.000 0.448 281 F N 3.051 123.024 119.950 0.039 0.000 2.623 281 F HA 0.077 4.622 4.527 0.029 0.000 0.383 281 F C 1.702 177.365 175.800 -0.228 0.000 1.077 281 F CA 1.726 59.687 58.000 -0.064 0.000 1.268 281 F CB 0.811 39.777 39.000 -0.056 0.000 1.053 281 F HN 0.901 nan 8.300 nan 0.000 0.571 282 G N 3.067 111.651 108.800 -0.359 0.000 2.217 282 G HA2 -0.368 3.610 3.960 0.029 0.000 0.246 282 G HA3 -0.368 3.610 3.960 0.029 0.000 0.246 282 G C 0.893 175.699 174.900 -0.156 0.000 0.990 282 G CA 0.423 45.093 45.100 -0.717 0.000 0.627 282 G HN 0.660 nan 8.290 nan 0.000 0.522 283 N N -0.198 118.507 118.700 0.009 0.000 2.177 283 N HA 0.357 5.114 4.740 0.029 0.000 0.218 283 N C 0.854 176.383 175.510 0.032 0.000 1.182 283 N CA -0.153 52.950 53.050 0.089 0.000 0.882 283 N CB 0.119 38.698 38.487 0.153 0.000 1.052 283 N HN 0.469 nan 8.380 nan 0.000 0.519 284 L N 0.520 121.730 121.223 -0.022 0.000 2.456 284 L HA 0.230 4.587 4.340 0.029 0.000 0.257 284 L C 1.834 178.674 176.870 -0.050 0.000 1.162 284 L CA -0.491 54.329 54.840 -0.034 0.000 0.808 284 L CB 0.564 42.580 42.059 -0.072 0.000 1.136 284 L HN 0.066 nan 8.230 nan 0.000 0.466 285 K N 1.167 121.545 120.400 -0.037 0.000 2.163 285 K HA -0.277 4.061 4.320 0.029 0.000 0.210 285 K C 1.272 177.837 176.600 -0.059 0.000 1.048 285 K CA 2.387 58.652 56.287 -0.037 0.000 0.928 285 K CB -0.036 32.447 32.500 -0.030 0.000 0.716 285 K HN 0.572 nan 8.250 nan 0.000 0.459 286 N N -0.719 117.923 118.700 -0.096 0.000 2.336 286 N HA 0.052 4.809 4.740 0.029 0.000 0.189 286 N C 0.508 175.923 175.510 -0.159 0.000 1.113 286 N CA 0.676 53.651 53.050 -0.125 0.000 0.858 286 N CB 0.602 38.996 38.487 -0.156 0.000 0.970 286 N HN 0.431 nan 8.380 nan 0.000 0.471 287 G N 0.134 108.844 108.800 -0.150 0.000 2.614 287 G HA2 -0.390 3.587 3.960 0.029 0.000 0.303 287 G HA3 -0.390 3.587 3.960 0.029 0.000 0.303 287 G C 0.915 175.644 174.900 -0.285 0.000 1.270 287 G CA 0.307 45.319 45.100 -0.146 0.000 0.988 287 G HN 0.304 nan 8.290 nan 0.000 0.551 288 V N 2.016 121.785 119.914 -0.241 0.000 2.759 288 V HA -0.107 4.030 4.120 0.029 0.000 0.256 288 V C 2.503 178.375 176.094 -0.370 0.000 1.080 288 V CA 2.761 64.834 62.300 -0.380 0.000 1.101 288 V CB -0.724 31.005 31.823 -0.157 0.000 0.698 288 V HN 0.621 nan 8.190 nan 0.000 0.477 289 N N 0.110 118.638 118.700 -0.286 0.000 2.223 289 N HA -0.169 4.588 4.740 0.029 0.000 0.185 289 N C 1.348 176.704 175.510 -0.257 0.000 1.016 289 N CA 1.580 54.476 53.050 -0.258 0.000 0.863 289 N CB -0.237 38.138 38.487 -0.187 0.000 0.983 289 N HN 0.532 nan 8.380 nan 0.000 0.429 290 D N 1.174 121.348 120.400 -0.376 0.000 2.182 290 D HA -0.081 4.577 4.640 0.029 0.000 0.201 290 D C 1.981 178.103 176.300 -0.295 0.000 0.986 290 D CA 0.700 54.350 54.000 -0.582 0.000 0.847 290 D CB 0.002 40.101 40.800 -1.168 0.000 0.942 290 D HN 0.363 nan 8.370 nan 0.000 0.467 291 I N 0.430 120.881 120.570 -0.199 0.000 2.296 291 I HA -0.137 4.051 4.170 0.029 0.000 0.242 291 I C 2.248 178.447 176.117 0.137 0.000 1.087 291 I CA 0.607 61.956 61.300 0.081 0.000 1.393 291 I CB -0.029 37.893 38.000 -0.130 0.000 1.093 291 I HN -0.186 nan 8.210 nan 0.000 0.421 292 K N 0.861 121.147 120.400 -0.191 0.000 2.152 292 K HA -0.126 4.211 4.320 0.029 0.000 0.206 292 K C 1.235 177.910 176.600 0.125 0.000 1.048 292 K CA 1.213 57.304 56.287 -0.326 0.000 0.933 292 K CB -0.201 31.769 32.500 -0.883 0.000 0.721 292 K HN 0.286 nan 8.250 nan 0.000 0.447 293 N N 0.141 118.902 118.700 0.101 0.000 2.336 293 N HA -0.068 4.690 4.740 0.029 0.000 0.189 293 N C 0.029 175.700 175.510 0.267 0.000 1.113 293 N CA 0.193 53.343 53.050 0.166 0.000 0.858 293 N CB 0.015 38.532 38.487 0.049 0.000 0.970 293 N HN 0.246 nan 8.380 nan 0.000 0.471 294 H N 1.623 120.890 119.070 0.329 0.000 2.790 294 H HA 0.021 4.594 4.556 0.029 0.000 0.358 294 H C 1.057 176.597 175.328 0.352 0.000 1.103 294 H CA 0.696 56.975 56.048 0.385 0.000 1.426 294 H CB 1.287 31.353 29.762 0.507 0.000 1.424 294 H HN -0.059 nan 8.280 nan 0.000 0.599 295 K N 3.235 123.537 120.400 -0.164 0.000 2.113 295 K HA -0.216 4.121 4.320 0.029 0.000 0.208 295 K C 1.911 178.633 176.600 0.204 0.000 1.047 295 K CA 1.717 58.001 56.287 -0.006 0.000 0.928 295 K CB -0.200 32.211 32.500 -0.148 0.000 0.716 295 K HN 0.639 nan 8.250 nan 0.000 0.446 296 W N -0.022 121.428 121.300 0.250 0.000 2.364 296 W HA -0.145 4.532 4.660 0.029 0.000 0.281 296 W C 0.712 177.122 176.519 -0.181 0.000 1.219 296 W CA 1.210 58.552 57.345 -0.005 0.000 1.220 296 W CB -0.038 29.344 29.460 -0.130 0.000 1.127 296 W HN 0.014 nan 8.180 nan 0.000 0.556 297 F N -0.315 119.770 119.950 0.225 0.000 2.641 297 F HA 0.307 4.852 4.527 0.029 0.000 0.302 297 F C 2.013 177.820 175.800 0.012 0.000 1.098 297 F CA 0.373 58.401 58.000 0.046 0.000 1.318 297 F CB -0.914 38.307 39.000 0.368 0.000 1.035 297 F HN -0.084 nan 8.300 nan 0.000 0.551 298 A N -0.496 122.406 122.820 0.137 0.000 1.940 298 A HA -0.231 4.107 4.320 0.029 0.000 0.219 298 A C 2.375 179.963 177.584 0.007 0.000 1.176 298 A CA 2.347 54.438 52.037 0.090 0.000 0.631 298 A CB -1.021 18.006 19.000 0.045 0.000 0.814 298 A HN 0.305 nan 8.150 nan 0.000 0.446 299 T N -0.590 113.914 114.554 -0.082 0.000 3.055 299 T HA 0.012 4.379 4.350 0.029 0.000 0.265 299 T C 0.610 175.210 174.700 -0.167 0.000 1.111 299 T CA 1.223 63.246 62.100 -0.128 0.000 1.118 299 T CB -0.666 68.091 68.868 -0.186 0.000 0.909 299 T HN 0.386 nan 8.240 nan 0.000 0.501 300 T N 3.031 117.457 114.554 -0.213 0.000 2.814 300 T HA 0.178 4.546 4.350 0.029 0.000 0.297 300 T C -0.358 174.080 174.700 -0.437 0.000 0.956 300 T CA -0.474 61.378 62.100 -0.413 0.000 1.123 300 T CB 0.969 69.408 68.868 -0.715 0.000 0.902 300 T HN 0.150 nan 8.240 nan 0.000 0.528 301 D N 2.322 122.540 120.400 -0.304 0.000 2.468 301 D HA 0.118 4.775 4.640 0.029 0.000 0.218 301 D C 0.299 176.529 176.300 -0.116 0.000 1.155 301 D CA -0.742 53.172 54.000 -0.142 0.000 0.924 301 D CB 0.228 40.995 40.800 -0.054 0.000 1.029 301 D HN 0.607 nan 8.370 nan 0.000 0.515 302 W N 2.961 124.279 121.300 0.029 0.000 2.342 302 W HA -0.117 4.561 4.660 0.029 0.000 0.297 302 W C 2.128 178.682 176.519 0.059 0.000 1.213 302 W CA 0.206 57.571 57.345 0.032 0.000 1.251 302 W CB -0.235 29.226 29.460 0.003 0.000 1.136 302 W HN 0.428 nan 8.180 nan 0.000 0.526 303 I N 0.012 120.724 120.570 0.237 0.000 2.202 303 I HA -0.261 3.926 4.170 0.029 0.000 0.242 303 I C 2.620 178.826 176.117 0.147 0.000 1.091 303 I CA 1.311 62.703 61.300 0.152 0.000 1.368 303 I CB -1.032 37.017 38.000 0.082 0.000 1.058 303 I HN -0.045 nan 8.210 nan 0.000 0.410 304 A N 1.263 124.143 122.820 0.100 0.000 1.940 304 A HA -0.175 4.163 4.320 0.029 0.000 0.219 304 A C 2.288 179.936 177.584 0.106 0.000 1.176 304 A CA 1.397 53.479 52.037 0.074 0.000 0.631 304 A CB -0.624 18.401 19.000 0.043 0.000 0.814 304 A HN 0.312 nan 8.150 nan 0.000 0.446 305 I N -1.553 119.098 120.570 0.134 0.000 2.142 305 I HA -0.249 3.939 4.170 0.029 0.000 0.240 305 I C 2.436 178.719 176.117 0.276 0.000 1.078 305 I CA 1.859 63.279 61.300 0.201 0.000 1.343 305 I CB -1.565 36.490 38.000 0.091 0.000 1.046 305 I HN 0.584 nan 8.210 nan 0.000 0.405 306 Y N 2.172 122.559 120.300 0.145 0.000 2.151 306 Y HA -0.292 4.276 4.550 0.030 0.000 0.284 306 Y C 2.626 178.393 175.900 -0.221 0.000 1.166 306 Y CA 1.923 60.000 58.100 -0.038 0.000 1.163 306 Y CB -0.359 38.014 38.460 -0.145 0.000 0.974 306 Y HN 0.280 nan 8.280 nan 0.000 0.511 307 Q N -0.021 119.698 119.800 -0.135 0.000 2.435 307 Q HA 0.002 4.360 4.340 0.029 0.000 0.207 307 Q C 0.206 176.005 176.000 -0.335 0.000 0.956 307 Q CA 0.642 56.298 55.803 -0.245 0.000 0.917 307 Q CB 0.113 28.821 28.738 -0.051 0.000 0.997 307 Q HN 0.419 nan 8.270 nan 0.000 0.497 308 R N -0.283 119.996 120.500 -0.368 0.000 3.532 308 R HA -0.192 4.166 4.340 0.029 0.000 0.284 308 R C 0.219 176.424 176.300 -0.158 0.000 1.140 308 R CA 0.573 56.291 56.100 -0.637 0.000 0.768 308 R CB -1.302 28.432 30.300 -0.944 0.000 1.252 308 R HN 0.218 nan 8.270 nan 0.000 0.454 309 K N 0.148 120.546 120.400 -0.004 0.000 2.379 309 K HA 0.115 4.452 4.320 0.029 0.000 0.194 309 K C 0.615 177.276 176.600 0.101 0.000 1.031 309 K CA 0.378 56.685 56.287 0.034 0.000 1.037 309 K CB 0.714 33.217 32.500 0.006 0.000 0.824 309 K HN -0.040 nan 8.250 nan 0.000 0.516 310 V N 3.088 123.136 119.914 0.222 0.000 2.530 310 V HA 0.018 4.156 4.120 0.029 0.000 0.282 310 V C 0.329 176.509 176.094 0.145 0.000 1.048 310 V CA -0.379 62.031 62.300 0.184 0.000 0.997 310 V CB 0.921 32.883 31.823 0.232 0.000 0.987 310 V HN 0.196 nan 8.190 nan 0.000 0.477 311 E N 3.169 123.338 120.200 -0.052 0.000 2.415 311 E HA 0.308 4.675 4.350 0.029 0.000 0.260 311 E C 0.292 176.603 176.600 -0.481 0.000 1.016 311 E CA -0.110 56.182 56.400 -0.180 0.000 0.924 311 E CB 0.653 30.240 29.700 -0.189 0.000 0.961 311 E HN 0.832 nan 8.360 nan 0.000 0.459 312 A N 5.235 127.728 122.820 -0.546 0.000 2.407 312 A HA 0.191 4.529 4.320 0.029 0.000 0.248 312 A C -1.424 175.652 177.584 -0.846 0.000 1.082 312 A CA -1.168 50.238 52.037 -1.051 0.000 0.785 312 A CB 0.078 18.711 19.000 -0.611 0.000 1.020 312 A HN 0.458 nan 8.150 nan 0.000 0.489 313 P HA 0.057 nan 4.420 nan 0.000 0.223 313 P C -0.283 176.810 177.300 -0.345 0.000 1.151 313 P CA 1.038 63.651 63.100 -0.811 0.000 0.787 313 P CB 0.091 30.851 31.700 -1.565 0.000 0.788 314 F N 0.048 119.739 119.950 -0.432 0.000 2.605 314 F HA 0.409 4.954 4.527 0.030 0.000 0.320 314 F C -1.891 173.805 175.800 -0.172 0.000 1.159 314 F CA -1.565 56.306 58.000 -0.215 0.000 0.999 314 F CB 1.195 40.127 39.000 -0.113 0.000 1.258 314 F HN -0.405 nan 8.300 nan 0.000 0.464 315 I N 6.812 126.875 120.570 -0.845 0.000 2.339 315 I HA 0.350 4.537 4.170 0.029 0.000 0.290 315 I C -2.318 173.126 176.117 -1.122 0.000 0.994 315 I CA -2.561 58.281 61.300 -0.764 0.000 1.191 315 I CB 1.103 38.884 38.000 -0.364 0.000 1.343 315 I HN 0.411 nan 8.210 nan 0.000 0.458 316 P HA 0.012 nan 4.420 nan 0.000 0.265 316 P C -0.201 176.995 177.300 -0.174 0.000 1.193 316 P CA -0.256 62.548 63.100 -0.495 0.000 0.765 316 P CB 0.512 32.135 31.700 -0.128 0.000 0.823 317 K N 3.754 124.139 120.400 -0.026 0.000 2.453 317 K HA 0.072 4.409 4.320 0.029 0.000 0.280 317 K C -0.896 175.783 176.600 0.132 0.000 1.045 317 K CA 0.235 56.553 56.287 0.052 0.000 1.059 317 K CB -0.674 31.871 32.500 0.075 0.000 0.901 317 K HN 0.205 nan 8.250 nan 0.000 0.475 318 F N 4.344 124.281 119.950 -0.022 0.000 2.410 318 F HA 0.263 4.805 4.527 0.026 0.000 0.348 318 F C 0.522 176.334 175.800 0.021 0.000 1.106 318 F CA -0.097 57.904 58.000 0.001 0.000 1.163 318 F CB 0.947 39.942 39.000 -0.008 0.000 1.129 318 F HN 0.619 nan 8.300 nan 0.000 0.516 319 K N 4.211 124.279 120.400 -0.553 0.000 2.506 319 K HA 0.418 4.756 4.320 0.029 0.000 0.204 319 K C 0.128 176.362 176.600 -0.610 0.000 1.045 319 K CA 0.214 56.258 56.287 -0.406 0.000 1.074 319 K CB 0.389 32.782 32.500 -0.179 0.000 0.842 319 K HN 0.915 nan 8.250 nan 0.000 0.514 320 G N 2.454 110.427 108.800 -1.378 0.000 2.555 320 G HA2 -0.138 3.840 3.960 0.029 0.000 0.686 320 G HA3 -0.138 3.840 3.960 0.029 0.000 0.686 320 G C -3.166 171.359 174.900 -0.625 0.000 1.275 320 G CA -1.308 43.262 45.100 -0.884 0.000 0.871 320 G HN -0.155 nan 8.290 nan 0.000 0.603 321 P HA 0.392 nan 4.420 nan 0.000 0.268 321 P C 1.150 178.291 177.300 -0.265 0.000 1.204 321 P CA 1.977 65.068 63.100 -0.015 0.000 0.768 321 P CB 0.860 32.637 31.700 0.128 0.000 0.842 322 G N 1.929 110.456 108.800 -0.455 0.000 2.189 322 G HA2 -0.296 3.682 3.960 0.029 0.000 0.267 322 G HA3 -0.296 3.682 3.960 0.029 0.000 0.267 322 G C 0.176 175.012 174.900 -0.107 0.000 0.975 322 G CA 0.338 45.201 45.100 -0.396 0.000 0.644 322 G HN 0.646 nan 8.290 nan 0.000 0.537 323 D N 0.204 120.579 120.400 -0.041 0.000 2.382 323 D HA 0.500 5.158 4.640 0.029 0.000 0.245 323 D C 1.519 177.932 176.300 0.189 0.000 1.120 323 D CA 1.047 55.059 54.000 0.020 0.000 0.890 323 D CB 0.619 41.375 40.800 -0.073 0.000 1.201 323 D HN 0.333 nan 8.370 nan 0.000 0.433 324 T N -0.999 113.679 114.554 0.207 0.000 3.337 324 T HA 0.081 4.448 4.350 0.029 0.000 0.299 324 T C 1.432 176.355 174.700 0.372 0.000 0.998 324 T CA 0.147 62.483 62.100 0.393 0.000 0.948 324 T CB -0.386 68.648 68.868 0.276 0.000 1.170 324 T HN 0.271 nan 8.240 nan 0.000 0.508 325 S N 1.994 117.821 115.700 0.211 0.000 2.465 325 S HA -0.118 4.369 4.470 0.029 0.000 0.241 325 S C 1.458 176.110 174.600 0.087 0.000 1.000 325 S CA 0.652 58.930 58.200 0.130 0.000 0.964 325 S CB -0.668 62.577 63.200 0.075 0.000 0.763 325 S HN 0.519 nan 8.310 nan 0.000 0.512 326 N N 0.706 119.436 118.700 0.050 0.000 2.383 326 N HA 0.277 5.035 4.740 0.029 0.000 0.192 326 N C -0.922 174.298 175.510 -0.483 0.000 1.141 326 N CA 0.275 53.194 53.050 -0.219 0.000 0.851 326 N CB -0.107 38.218 38.487 -0.271 0.000 0.976 326 N HN 0.454 nan 8.380 nan 0.000 0.465 327 F N 0.268 120.287 119.950 0.115 0.000 2.561 327 F HA 0.324 4.869 4.527 0.030 0.000 0.321 327 F C 0.725 176.594 175.800 0.115 0.000 1.065 327 F CA -1.239 56.848 58.000 0.145 0.000 0.934 327 F CB 1.156 40.278 39.000 0.204 0.000 1.215 327 F HN -0.246 nan 8.300 nan 0.000 0.471 328 D N 0.674 121.261 120.400 0.312 0.000 2.371 328 D HA 0.080 4.737 4.640 0.029 0.000 0.242 328 D C -0.662 175.645 176.300 0.011 0.000 1.218 328 D CA 0.120 54.166 54.000 0.078 0.000 0.945 328 D CB 0.660 41.421 40.800 -0.065 0.000 1.137 328 D HN 0.371 nan 8.370 nan 0.000 0.464 329 D N -0.240 120.049 120.400 -0.185 0.000 2.264 329 D HA 0.325 4.983 4.640 0.029 0.000 0.249 329 D C -0.583 175.441 176.300 -0.459 0.000 1.070 329 D CA 0.187 54.097 54.000 -0.149 0.000 0.912 329 D CB 0.778 41.530 40.800 -0.080 0.000 1.193 329 D HN 0.249 nan 8.370 nan 0.000 0.427 330 Y N -0.346 119.980 120.300 0.043 0.000 2.479 330 Y HA 0.117 4.684 4.550 0.029 0.000 0.338 330 Y C 0.132 176.046 175.900 0.023 0.000 1.055 330 Y CA -1.131 56.987 58.100 0.030 0.000 1.023 330 Y CB 1.490 39.964 38.460 0.025 0.000 1.287 330 Y HN 0.252 nan 8.280 nan 0.000 0.447 331 E N 1.798 122.096 120.200 0.162 0.000 2.373 331 E HA 0.170 4.537 4.350 0.029 0.000 0.267 331 E C -0.929 175.730 176.600 0.100 0.000 1.032 331 E CA -0.675 55.785 56.400 0.100 0.000 0.889 331 E CB 0.811 30.552 29.700 0.069 0.000 0.984 331 E HN 0.305 nan 8.360 nan 0.000 0.425 332 E N 3.216 123.458 120.200 0.071 0.000 2.180 332 E HA 0.097 4.465 4.350 0.029 0.000 0.283 332 E C -0.532 176.093 176.600 0.042 0.000 1.061 332 E CA 0.068 56.501 56.400 0.054 0.000 0.861 332 E CB 0.702 30.429 29.700 0.046 0.000 1.056 332 E HN 0.512 nan 8.360 nan 0.000 0.407 333 E N 2.019 122.240 120.200 0.034 0.000 2.222 333 E HA 0.217 4.585 4.350 0.029 0.000 0.267 333 E C -0.163 176.451 176.600 0.022 0.000 0.963 333 E CA -0.943 55.473 56.400 0.026 0.000 0.837 333 E CB 1.330 31.043 29.700 0.021 0.000 1.183 333 E HN 0.254 nan 8.360 nan 0.000 0.403 334 E N 1.051 121.264 120.200 0.022 0.000 2.418 334 E HA 0.046 4.414 4.350 0.029 0.000 0.261 334 E C -0.100 176.514 176.600 0.023 0.000 1.070 334 E CA 0.384 56.799 56.400 0.024 0.000 0.931 334 E CB 0.550 30.264 29.700 0.024 0.000 0.954 334 E HN 0.380 nan 8.360 nan 0.000 0.439 335 I N 3.641 124.233 120.570 0.036 0.000 2.276 335 I HA 0.079 4.266 4.170 0.029 0.000 0.290 335 I C 0.470 176.616 176.117 0.048 0.000 1.109 335 I CA -0.467 60.861 61.300 0.046 0.000 1.229 335 I CB 0.244 38.295 38.000 0.085 0.000 1.452 335 I HN -0.053 nan 8.210 nan 0.000 0.497 336 R N 5.112 125.629 120.500 0.028 0.000 2.370 336 R HA 0.396 4.753 4.340 0.029 0.000 0.309 336 R C -0.265 176.056 176.300 0.035 0.000 1.059 336 R CA -0.132 55.984 56.100 0.027 0.000 0.981 336 R CB 1.018 31.326 30.300 0.013 0.000 0.972 336 R HN 0.293 nan 8.270 nan 0.000 0.437 340 N N 3.847 122.562 118.700 0.025 0.000 2.430 340 N HA 0.267 5.024 4.740 0.029 0.000 0.292 340 N C -0.742 174.785 175.510 0.028 0.000 1.051 340 N CA -0.246 52.819 53.050 0.025 0.000 0.917 340 N CB 2.133 40.633 38.487 0.021 0.000 1.164 340 N HN 0.351 nan 8.380 nan 0.000 0.484 341 E N 1.908 122.126 120.200 0.032 0.000 2.376 341 E HA -0.003 4.365 4.350 0.029 0.000 0.266 341 E C -0.691 175.930 176.600 0.035 0.000 1.009 341 E CA -0.099 56.322 56.400 0.036 0.000 0.902 341 E CB 0.481 30.206 29.700 0.043 0.000 0.972 341 E HN 0.149 nan 8.360 nan 0.000 0.439 342 K N 3.369 123.790 120.400 0.035 0.000 2.164 342 K HA 0.254 4.592 4.320 0.029 0.000 0.258 342 K C -0.291 176.360 176.600 0.085 0.000 0.951 342 K CA -0.692 55.621 56.287 0.043 0.000 0.844 342 K CB 1.437 33.952 32.500 0.025 0.000 1.099 342 K HN 0.794 nan 8.250 nan 0.000 0.435 343 C N 1.843 121.202 119.300 0.099 0.000 4.235 343 C HA -0.134 4.343 4.460 0.029 0.000 0.301 343 C C 1.918 177.015 174.990 0.179 0.000 1.409 343 C CA 0.578 59.688 59.018 0.152 0.000 2.024 343 C CB -2.446 25.487 27.740 0.322 0.000 1.286 343 C HN 1.085 nan 8.230 nan 0.000 0.746 344 G N 0.569 109.431 108.800 0.103 0.000 2.446 344 G HA2 -0.270 3.708 3.960 0.029 0.000 0.217 344 G HA3 -0.270 3.708 3.960 0.029 0.000 0.217 344 G C 1.403 176.347 174.900 0.072 0.000 1.168 344 G CA 1.284 46.442 45.100 0.097 0.000 0.771 344 G HN 0.742 nan 8.290 nan 0.000 0.551 345 K N 0.327 120.739 120.400 0.019 0.000 2.026 345 K HA -0.088 4.250 4.320 0.029 0.000 0.208 345 K C 2.417 178.968 176.600 -0.082 0.000 1.048 345 K CA 1.597 57.871 56.287 -0.021 0.000 0.929 345 K CB -0.118 32.362 32.500 -0.034 0.000 0.713 345 K HN 0.240 nan 8.250 nan 0.000 0.439 346 E N -0.352 119.739 120.200 -0.182 0.000 2.153 346 E HA -0.129 4.238 4.350 0.029 0.000 0.194 346 E C 0.720 176.982 176.600 -0.564 0.000 0.988 346 E CA 1.225 57.355 56.400 -0.451 0.000 0.811 346 E CB 0.029 29.305 29.700 -0.708 0.000 0.746 346 E HN 0.320 nan 8.360 nan 0.000 0.466 347 F N -0.260 119.694 119.950 0.007 0.000 2.708 347 F HA 0.201 4.746 4.527 0.030 0.000 0.300 347 F C 1.654 177.501 175.800 0.079 0.000 1.118 347 F CA -0.152 57.871 58.000 0.039 0.000 1.307 347 F CB 0.010 38.992 39.000 -0.030 0.000 0.986 347 F HN -0.065 nan 8.300 nan 0.000 0.522 348 S N -0.464 115.321 115.700 0.141 0.000 2.399 348 S HA -0.210 4.277 4.470 0.029 0.000 0.231 348 S C 1.597 176.270 174.600 0.122 0.000 1.022 348 S CA 1.420 59.689 58.200 0.115 0.000 0.983 348 S CB -0.325 62.906 63.200 0.053 0.000 0.803 348 S HN 0.545 nan 8.310 nan 0.000 0.480 349 E N -0.134 120.135 120.200 0.114 0.000 2.358 349 E HA 0.163 4.530 4.350 0.029 0.000 0.195 349 E C 0.441 177.109 176.600 0.114 0.000 1.010 349 E CA -0.113 56.331 56.400 0.073 0.000 0.856 349 E CB -0.051 29.657 29.700 0.014 0.000 0.795 349 E HN 0.589 nan 8.360 nan 0.000 0.504 350 F N 0.000 119.999 119.950 0.082 0.000 2.286 350 F HA 0.000 4.543 4.527 0.027 0.000 0.279 350 F CA 0.000 58.050 58.000 0.084 0.000 1.383 350 F CB 0.000 39.074 39.000 0.123 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574