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 1ng3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKRHYEAVVI GGGIIGSAIA YYLAKENKNT ALFESGTMGG RTTSAAAGML DATA SEQUENCE GAHAECEERD AFFDFAMHSQ RLYKGLGEEL YALSGVDIRQ HNGGMFKLAF DATA SEQUENCE SEEDVLQLRQ MDDLDSVSWY SKEEVLEKEP YASGDIFGAS FIQDDVHVEP DATA SEQUENCE YFVCKAYVKA AKMLGAEIFE HTPVLHVERD GEALFIKTPS GDVWANHVVV DATA SEQUENCE ASGVWSGMFF KQLGLNNAFL PVKGECLSVW NDDIPLTKTL YHDHCYIVPR DATA SEQUENCE KSGRLVVGAT MKPGDWSETP DLGGLESVMK KAKTMLPPIQ NMKVDRFWAG DATA SEQUENCE LRPGTKDGKP YIGRHPEDSR ILFAAGHFRN GILLAPATGA LISDLIMNKE DATA SEQUENCE VNQDWLHAFR IDRK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.412 176.300 0.187 0.000 1.140 1 M CA 0.000 55.404 55.300 0.173 0.000 0.988 1 M CB 0.000 32.491 32.600 -0.181 0.000 1.302 2 K N 1.129 121.705 120.400 0.292 0.000 2.284 2 K HA 0.189 4.509 4.320 -0.000 0.000 0.243 2 K C 0.739 177.385 176.600 0.077 0.000 1.075 2 K CA -0.085 56.249 56.287 0.078 0.000 0.868 2 K CB 0.494 32.858 32.500 -0.228 0.000 1.157 2 K HN 0.531 nan 8.250 nan 0.000 0.512 3 R N -0.101 120.415 120.500 0.027 0.000 2.279 3 R HA 0.077 4.417 4.340 -0.000 0.000 0.195 3 R C -0.352 176.109 176.300 0.270 0.000 0.905 3 R CA 0.840 57.045 56.100 0.174 0.000 1.044 3 R CB 0.377 30.801 30.300 0.207 0.000 1.056 3 R HN 0.567 nan 8.270 nan 0.000 0.535 4 H N -0.752 118.270 119.070 -0.080 0.000 2.954 4 H HA 0.289 4.845 4.556 -0.000 0.000 0.361 4 H C -1.676 173.472 175.328 -0.300 0.000 1.122 4 H CA -0.635 55.411 56.048 -0.003 0.000 1.217 4 H CB 0.976 30.767 29.762 0.049 0.000 1.776 4 H HN -0.050 nan 8.280 nan 0.000 0.533 5 Y N 1.727 121.901 120.300 -0.209 0.000 2.553 5 Y HA 0.158 4.708 4.550 -0.000 0.000 0.347 5 Y C 1.475 177.301 175.900 -0.122 0.000 1.019 5 Y CA -0.733 57.350 58.100 -0.029 0.000 1.032 5 Y CB 1.844 40.320 38.460 0.027 0.000 1.284 5 Y HN 0.605 nan 8.280 nan 0.000 0.466 6 E N 1.430 121.763 120.200 0.222 0.000 2.072 6 E HA 0.062 4.412 4.350 -0.000 0.000 0.191 6 E C -0.060 176.651 176.600 0.185 0.000 0.985 6 E CA 1.103 57.622 56.400 0.197 0.000 0.801 6 E CB 0.197 30.021 29.700 0.206 0.000 0.750 6 E HN 0.497 nan 8.360 nan 0.000 0.452 7 A N 0.689 123.616 122.820 0.177 0.000 2.449 7 A HA 0.535 4.855 4.320 -0.000 0.000 0.302 7 A C -1.064 176.558 177.584 0.062 0.000 1.048 7 A CA -0.547 51.569 52.037 0.132 0.000 0.708 7 A CB 2.055 21.114 19.000 0.098 0.000 1.274 7 A HN -0.016 nan 8.150 nan 0.000 0.410 8 V N 2.720 122.655 119.914 0.034 0.000 2.407 8 V HA 0.399 4.519 4.120 -0.000 0.000 0.291 8 V C -0.538 175.545 176.094 -0.019 0.000 1.018 8 V CA -0.460 61.850 62.300 0.017 0.000 0.842 8 V CB 1.652 33.521 31.823 0.077 0.000 0.996 8 V HN 0.698 nan 8.190 nan 0.000 0.426 9 V N 6.818 126.709 119.914 -0.039 0.000 2.370 9 V HA 0.456 4.576 4.120 -0.000 0.000 0.279 9 V C 0.061 176.141 176.094 -0.023 0.000 1.029 9 V CA -0.354 61.911 62.300 -0.059 0.000 0.870 9 V CB 1.591 33.370 31.823 -0.075 0.000 0.984 9 V HN 0.668 nan 8.190 nan 0.000 0.451 10 I N 4.968 125.488 120.570 -0.083 0.000 2.310 10 I HA 0.706 4.876 4.170 -0.000 0.000 0.287 10 I C 0.696 176.802 176.117 -0.018 0.000 1.073 10 I CA 0.001 61.253 61.300 -0.080 0.000 1.216 10 I CB 0.822 38.611 38.000 -0.353 0.000 1.415 10 I HN 0.850 nan 8.210 nan 0.000 0.480 11 G N 3.373 112.191 108.800 0.030 0.000 2.801 11 G HA2 0.175 4.135 3.960 -0.000 0.000 0.648 11 G HA3 0.175 4.135 3.960 -0.000 0.000 0.648 11 G C -0.295 174.608 174.900 0.006 0.000 1.415 11 G CA -0.557 44.571 45.100 0.047 0.000 0.887 11 G HN 0.797 nan 8.290 nan 0.000 0.627 12 G N 0.354 109.151 108.800 -0.005 0.000 4.757 12 G HA2 0.700 4.660 3.960 -0.000 0.000 0.303 12 G HA3 0.700 4.660 3.960 -0.000 0.000 0.303 12 G C 0.675 175.557 174.900 -0.032 0.000 1.318 12 G CA 0.880 45.956 45.100 -0.039 0.000 1.020 12 G HN 1.221 nan 8.290 nan 0.000 0.589 13 G N -0.338 108.461 108.800 -0.001 0.000 2.568 13 G HA2 0.390 4.350 3.960 -0.000 0.000 0.293 13 G HA3 0.390 4.350 3.960 -0.000 0.000 0.293 13 G C 1.032 175.918 174.900 -0.022 0.000 1.347 13 G CA -0.750 44.356 45.100 0.011 0.000 1.039 13 G HN 0.178 nan 8.290 nan 0.000 0.523 14 I N -0.413 120.149 120.570 -0.013 0.000 2.335 14 I HA -0.169 4.001 4.170 -0.000 0.000 0.251 14 I C 2.182 178.252 176.117 -0.078 0.000 1.129 14 I CA 0.838 62.130 61.300 -0.013 0.000 1.402 14 I CB 0.036 38.054 38.000 0.030 0.000 1.069 14 I HN 0.244 nan 8.210 nan 0.000 0.424 15 I N 0.869 121.383 120.570 -0.094 0.000 2.090 15 I HA -0.194 3.975 4.170 -0.000 0.000 0.236 15 I C 2.733 178.789 176.117 -0.101 0.000 1.064 15 I CA 1.880 63.106 61.300 -0.123 0.000 1.324 15 I CB -2.296 35.628 38.000 -0.128 0.000 1.044 15 I HN 0.280 nan 8.210 nan 0.000 0.399 16 G N 0.078 108.841 108.800 -0.063 0.000 2.442 16 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.219 16 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.219 16 G C 1.844 176.674 174.900 -0.116 0.000 1.141 16 G CA 1.107 46.167 45.100 -0.066 0.000 0.763 16 G HN 0.392 nan 8.290 nan 0.000 0.554 17 S N 0.900 116.517 115.700 -0.138 0.000 2.356 17 S HA -0.016 4.454 4.470 -0.000 0.000 0.223 17 S C 2.823 177.208 174.600 -0.359 0.000 1.032 17 S CA 1.243 59.340 58.200 -0.172 0.000 1.005 17 S CB -0.410 62.728 63.200 -0.103 0.000 0.867 17 S HN 0.599 nan 8.310 nan 0.000 0.449 18 A N 1.543 123.998 122.820 -0.607 0.000 1.877 18 A HA -0.066 4.253 4.320 -0.000 0.000 0.216 18 A C 2.067 179.406 177.584 -0.409 0.000 1.186 18 A CA 1.297 52.667 52.037 -1.112 0.000 0.620 18 A CB -0.803 17.692 19.000 -0.841 0.000 0.822 18 A HN 0.483 nan 8.150 nan 0.000 0.443 19 I N -0.142 120.337 120.570 -0.153 0.000 2.151 19 I HA -0.340 3.830 4.170 -0.000 0.000 0.243 19 I C 2.985 179.081 176.117 -0.035 0.000 1.080 19 I CA 1.265 62.562 61.300 -0.005 0.000 1.339 19 I CB -0.450 37.538 38.000 -0.019 0.000 1.039 19 I HN 0.373 nan 8.210 nan 0.000 0.409 20 A N 0.026 122.790 122.820 -0.093 0.000 1.940 20 A HA -0.286 4.034 4.320 -0.000 0.000 0.219 20 A C 2.287 179.826 177.584 -0.075 0.000 1.176 20 A CA 1.692 53.678 52.037 -0.084 0.000 0.631 20 A CB -0.993 17.946 19.000 -0.102 0.000 0.814 20 A HN 0.556 nan 8.150 nan 0.000 0.446 21 Y N -0.773 119.366 120.300 -0.267 0.000 2.133 21 Y HA -0.236 4.314 4.550 0.000 0.000 0.287 21 Y C 2.130 177.876 175.900 -0.256 0.000 1.134 21 Y CA 1.886 59.811 58.100 -0.293 0.000 1.133 21 Y CB -0.625 37.584 38.460 -0.417 0.000 0.987 21 Y HN 0.355 nan 8.280 nan 0.000 0.502 22 Y N 0.027 120.243 120.300 -0.139 0.000 2.274 22 Y HA -0.207 4.343 4.550 -0.000 0.000 0.290 22 Y C 2.395 178.184 175.900 -0.184 0.000 1.145 22 Y CA 1.401 59.380 58.100 -0.202 0.000 1.203 22 Y CB -0.754 37.674 38.460 -0.053 0.000 0.984 22 Y HN 0.173 nan 8.280 nan 0.000 0.533 23 L N -1.193 120.024 121.223 -0.010 0.000 2.072 23 L HA -0.158 4.182 4.340 -0.000 0.000 0.205 23 L C 2.643 179.473 176.870 -0.067 0.000 1.079 23 L CA 0.971 55.795 54.840 -0.025 0.000 0.752 23 L CB -0.778 41.269 42.059 -0.020 0.000 0.906 23 L HN 0.201 nan 8.230 nan 0.000 0.436 24 A N -0.108 122.640 122.820 -0.121 0.000 1.933 24 A HA -0.246 4.073 4.320 -0.000 0.000 0.218 24 A C 2.364 179.852 177.584 -0.161 0.000 1.175 24 A CA 1.742 53.704 52.037 -0.124 0.000 0.628 24 A CB -0.385 18.533 19.000 -0.137 0.000 0.814 24 A HN 0.269 nan 8.150 nan 0.000 0.444 25 K N -0.537 119.698 120.400 -0.276 0.000 2.097 25 K HA -0.105 4.215 4.320 -0.000 0.000 0.205 25 K C 1.212 177.751 176.600 -0.102 0.000 1.050 25 K CA 1.209 57.349 56.287 -0.246 0.000 0.938 25 K CB -0.021 32.263 32.500 -0.360 0.000 0.718 25 K HN 0.351 nan 8.250 nan 0.000 0.442 26 E N 0.962 121.123 120.200 -0.065 0.000 2.512 26 E HA -0.095 4.255 4.350 -0.000 0.000 0.195 26 E C -0.251 176.340 176.600 -0.015 0.000 1.083 26 E CA 0.051 56.437 56.400 -0.023 0.000 0.873 26 E CB -0.343 29.353 29.700 -0.006 0.000 0.897 26 E HN 0.266 nan 8.360 nan 0.000 0.514 27 N N 1.543 120.226 118.700 -0.028 0.000 2.641 27 N HA -0.200 4.540 4.740 -0.000 0.000 0.267 27 N C -1.010 174.510 175.510 0.015 0.000 1.087 27 N CA 0.606 53.651 53.050 -0.009 0.000 0.731 27 N CB -0.742 37.744 38.487 -0.002 0.000 0.886 27 N HN -0.015 nan 8.380 nan 0.000 0.547 28 K N 1.587 121.999 120.400 0.020 0.000 2.463 28 K HA 0.334 4.654 4.320 -0.000 0.000 0.255 28 K C -0.348 176.298 176.600 0.077 0.000 0.942 28 K CA -0.757 55.562 56.287 0.053 0.000 0.814 28 K CB 0.672 33.199 32.500 0.045 0.000 1.122 28 K HN 0.331 nan 8.250 nan 0.000 0.425 29 N N 2.600 121.370 118.700 0.116 0.000 2.360 29 N HA -0.051 4.689 4.740 -0.000 0.000 0.292 29 N C -1.117 174.532 175.510 0.232 0.000 1.330 29 N CA 0.485 53.641 53.050 0.176 0.000 1.009 29 N CB 0.081 38.679 38.487 0.186 0.000 1.419 29 N HN 0.573 nan 8.380 nan 0.000 0.487 30 T N 0.259 114.902 114.554 0.148 0.000 2.885 30 T HA 0.833 5.183 4.350 -0.000 0.000 0.285 30 T C -0.423 174.201 174.700 -0.126 0.000 1.019 30 T CA -1.026 61.101 62.100 0.045 0.000 1.010 30 T CB 1.872 70.734 68.868 -0.010 0.000 1.022 30 T HN 0.398 nan 8.240 nan 0.000 0.466 31 A N 2.251 124.861 122.820 -0.349 0.000 2.435 31 A HA 0.846 5.166 4.320 -0.000 0.000 0.304 31 A C -1.186 176.128 177.584 -0.451 0.000 1.064 31 A CA -1.022 50.654 52.037 -0.601 0.000 0.727 31 A CB 1.598 19.790 19.000 -1.348 0.000 1.284 31 A HN 1.110 nan 8.150 nan 0.000 0.415 32 L N 1.317 122.251 121.223 -0.483 0.000 2.381 32 L HA 0.787 5.127 4.340 -0.000 0.000 0.274 32 L C -1.969 174.636 176.870 -0.442 0.000 0.988 32 L CA -0.599 54.038 54.840 -0.339 0.000 0.824 32 L CB 1.285 43.218 42.059 -0.211 0.000 1.263 32 L HN 0.648 nan 8.230 nan 0.000 0.410 33 F N 3.246 123.176 119.950 -0.033 0.000 2.361 33 F HA 0.418 4.945 4.527 -0.000 0.000 0.364 33 F C 0.091 175.873 175.800 -0.030 0.000 1.117 33 F CA -0.541 57.454 58.000 -0.008 0.000 1.071 33 F CB 1.500 40.454 39.000 -0.077 0.000 1.188 33 F HN 0.426 nan 8.300 nan 0.000 0.464 34 E N 1.612 121.864 120.200 0.086 0.000 2.151 34 E HA 0.275 4.625 4.350 -0.000 0.000 0.275 34 E C 0.765 177.356 176.600 -0.016 0.000 0.936 34 E CA -0.241 56.162 56.400 0.004 0.000 0.777 34 E CB 1.827 31.484 29.700 -0.071 0.000 1.108 34 E HN 0.412 nan 8.360 nan 0.000 0.401 35 S N 2.465 118.146 115.700 -0.032 0.000 2.374 35 S HA -0.075 4.395 4.470 -0.000 0.000 0.227 35 S C 0.997 175.538 174.600 -0.099 0.000 1.037 35 S CA 1.825 59.990 58.200 -0.057 0.000 1.024 35 S CB -0.228 62.902 63.200 -0.116 0.000 0.861 35 S HN 0.653 nan 8.310 nan 0.000 0.456 36 G N -0.590 108.108 108.800 -0.170 0.000 3.069 36 G HA2 0.450 4.410 3.960 -0.000 0.000 0.205 36 G HA3 0.450 4.410 3.960 -0.000 0.000 0.205 36 G C -0.240 174.405 174.900 -0.425 0.000 1.771 36 G CA 0.438 45.398 45.100 -0.233 0.000 0.739 36 G HN 0.563 nan 8.290 nan 0.000 0.784 37 T N -0.935 113.473 114.554 -0.244 0.000 2.918 37 T HA 0.598 4.948 4.350 -0.000 0.000 0.286 37 T C 0.172 174.807 174.700 -0.108 0.000 1.026 37 T CA -0.727 61.255 62.100 -0.198 0.000 1.031 37 T CB 1.702 70.528 68.868 -0.071 0.000 1.046 37 T HN 0.145 nan 8.240 nan 0.000 0.479 38 M N 2.213 121.749 119.600 -0.106 0.000 2.290 38 M HA 0.223 4.703 4.480 -0.000 0.000 0.356 38 M C 1.620 177.878 176.300 -0.069 0.000 1.448 38 M CA 0.977 56.216 55.300 -0.101 0.000 0.993 38 M CB -1.029 31.489 32.600 -0.136 0.000 1.934 38 M HN 1.348 nan 8.290 nan 0.000 0.461 39 G N 3.097 111.869 108.800 -0.047 0.000 2.225 39 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.267 39 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.267 39 G C 0.821 175.789 174.900 0.114 0.000 1.024 39 G CA 0.447 45.553 45.100 0.011 0.000 0.784 39 G HN 1.101 nan 8.290 nan 0.000 0.507 40 G N -1.255 107.581 108.800 0.061 0.000 2.920 40 G HA2 0.330 4.290 3.960 -0.000 0.000 0.208 40 G HA3 0.330 4.290 3.960 -0.000 0.000 0.208 40 G C 1.401 176.327 174.900 0.043 0.000 1.159 40 G CA 0.970 46.097 45.100 0.044 0.000 0.784 40 G HN 0.472 nan 8.290 nan 0.000 0.535 41 R N -0.472 120.078 120.500 0.083 0.000 2.471 41 R HA 0.317 4.657 4.340 -0.000 0.000 0.113 41 R C 2.213 178.623 176.300 0.183 0.000 1.392 41 R CA 0.174 56.373 56.100 0.166 0.000 1.211 41 R CB -1.302 29.159 30.300 0.268 0.000 1.102 41 R HN -0.004 nan 8.270 nan 0.000 0.430 42 T N 1.931 116.632 114.554 0.246 0.000 2.685 42 T HA -0.170 4.180 4.350 -0.000 0.000 0.268 42 T C 1.763 176.533 174.700 0.116 0.000 1.034 42 T CA 2.392 64.595 62.100 0.172 0.000 1.149 42 T CB -0.446 68.509 68.868 0.146 0.000 0.860 42 T HN 0.423 nan 8.240 nan 0.000 0.449 43 T N 1.794 116.409 114.554 0.102 0.000 2.699 43 T HA -0.124 4.226 4.350 -0.000 0.000 0.268 43 T C 2.262 176.991 174.700 0.048 0.000 1.036 43 T CA 1.531 63.670 62.100 0.066 0.000 1.147 43 T CB -0.441 68.460 68.868 0.055 0.000 0.862 43 T HN 0.331 nan 8.240 nan 0.000 0.446 44 S N 0.397 116.121 115.700 0.041 0.000 2.515 44 S HA 0.191 4.661 4.470 -0.000 0.000 0.231 44 S C 2.142 176.650 174.600 -0.154 0.000 0.987 44 S CA 0.566 58.729 58.200 -0.063 0.000 0.936 44 S CB -0.146 62.983 63.200 -0.118 0.000 0.766 44 S HN 0.572 nan 8.310 nan 0.000 0.528 45 A N 0.795 123.624 122.820 0.016 0.000 2.169 45 A HA 0.657 4.977 4.320 -0.000 0.000 0.210 45 A C 1.094 178.864 177.584 0.311 0.000 1.168 45 A CA 0.265 52.425 52.037 0.205 0.000 0.813 45 A CB -0.235 18.976 19.000 0.351 0.000 0.861 45 A HN 0.443 nan 8.150 nan 0.000 0.481 46 A N -0.549 122.352 122.820 0.136 0.000 2.425 46 A HA 0.523 4.843 4.320 -0.000 0.000 0.242 46 A C 1.493 179.115 177.584 0.064 0.000 1.077 46 A CA 0.336 52.429 52.037 0.093 0.000 0.781 46 A CB 0.147 19.166 19.000 0.031 0.000 1.020 46 A HN 1.072 nan 8.150 nan 0.000 0.494 47 A N 0.855 123.661 122.820 -0.023 0.000 1.930 47 A HA 0.405 4.725 4.320 -0.000 0.000 0.215 47 A C 1.817 179.321 177.584 -0.135 0.000 1.176 47 A CA 1.517 53.478 52.037 -0.127 0.000 0.632 47 A CB -0.818 17.889 19.000 -0.488 0.000 0.819 47 A HN 2.703 nan 8.150 nan 0.000 0.445 48 G N -1.782 106.953 108.800 -0.108 0.000 2.130 48 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.216 48 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.216 48 G C 0.065 174.918 174.900 -0.078 0.000 0.999 48 G CA 0.189 45.248 45.100 -0.070 0.000 0.686 48 G HN 0.374 nan 8.290 nan 0.000 0.515 49 M N 0.415 119.950 119.600 -0.108 0.000 2.211 49 M HA 0.390 4.870 4.480 -0.000 0.000 0.356 49 M C 1.130 177.383 176.300 -0.079 0.000 1.216 49 M CA 0.015 55.273 55.300 -0.070 0.000 1.134 49 M CB 0.759 33.312 32.600 -0.077 0.000 1.564 49 M HN 0.051 nan 8.290 nan 0.000 0.463 50 L N 3.207 124.369 121.223 -0.102 0.000 2.796 50 L HA 0.247 4.587 4.340 -0.000 0.000 0.235 50 L C 1.032 177.880 176.870 -0.037 0.000 1.344 50 L CA -0.485 54.288 54.840 -0.112 0.000 1.245 50 L CB -0.927 41.007 42.059 -0.207 0.000 1.556 50 L HN 0.917 nan 8.230 nan 0.000 0.423 51 G N 0.495 109.286 108.800 -0.016 0.000 2.843 51 G HA2 0.210 4.170 3.960 -0.000 0.000 0.275 51 G HA3 0.210 4.170 3.960 -0.000 0.000 0.275 51 G C 1.077 175.999 174.900 0.035 0.000 0.709 51 G CA 0.385 45.486 45.100 0.003 0.000 2.089 51 G HN 0.621 nan 8.290 nan 0.000 0.571 52 A N 1.244 124.084 122.820 0.033 0.000 2.119 52 A HA 0.040 4.360 4.320 -0.000 0.000 0.216 52 A C 1.475 179.047 177.584 -0.021 0.000 1.152 52 A CA 0.454 52.474 52.037 -0.028 0.000 0.708 52 A CB -0.135 18.773 19.000 -0.153 0.000 0.805 52 A HN 0.658 nan 8.150 nan 0.000 0.460 53 H N -0.982 118.163 119.070 0.125 0.000 2.550 53 H HA 0.462 5.018 4.556 0.000 0.000 0.304 53 H C 1.147 176.479 175.328 0.007 0.000 1.086 53 H CA 0.599 56.717 56.048 0.116 0.000 1.089 53 H CB 0.248 30.038 29.762 0.047 0.000 1.528 53 H HN 0.505 nan 8.280 nan 0.000 0.539 54 A N 0.302 123.175 122.820 0.088 0.000 2.382 54 A HA 0.123 4.443 4.320 -0.000 0.000 0.228 54 A C 0.965 178.618 177.584 0.115 0.000 1.217 54 A CA -0.107 51.960 52.037 0.050 0.000 0.923 54 A CB 0.472 19.500 19.000 0.047 0.000 0.979 54 A HN 0.223 nan 8.150 nan 0.000 0.515 55 E N -0.375 119.914 120.200 0.148 0.000 2.989 55 E HA 0.150 4.500 4.350 -0.000 0.000 0.207 55 E C 0.221 176.927 176.600 0.176 0.000 0.989 55 E CA 0.042 56.553 56.400 0.185 0.000 1.186 55 E CB 0.187 30.032 29.700 0.243 0.000 1.141 55 E HN 0.650 nan 8.360 nan 0.000 0.454 56 C N -2.158 117.134 119.300 -0.014 0.000 3.115 56 C HA 0.320 4.780 4.460 -0.000 0.000 0.277 56 C C 1.609 176.474 174.990 -0.209 0.000 1.460 56 C CA -0.583 58.218 59.018 -0.361 0.000 1.789 56 C CB -0.672 26.636 27.740 -0.721 0.000 2.674 56 C HN 0.378 nan 8.230 nan 0.000 0.582 57 E N 1.699 121.862 120.200 -0.062 0.000 2.472 57 E HA -0.009 4.341 4.350 -0.000 0.000 0.200 57 E C 0.004 176.586 176.600 -0.031 0.000 1.046 57 E CA 0.881 57.262 56.400 -0.032 0.000 0.871 57 E CB 0.199 29.906 29.700 0.011 0.000 0.806 57 E HN 0.803 nan 8.360 nan 0.000 0.533 58 E N -0.140 120.040 120.200 -0.033 0.000 2.334 58 E HA 0.189 4.539 4.350 -0.000 0.000 0.280 58 E C -1.243 175.360 176.600 0.005 0.000 0.899 58 E CA -0.512 55.890 56.400 0.003 0.000 0.813 58 E CB 1.238 30.975 29.700 0.061 0.000 1.318 58 E HN -0.065 nan 8.360 nan 0.000 0.399 59 R N 2.294 122.771 120.500 -0.039 0.000 4.154 59 R HA 0.088 4.428 4.340 -0.000 0.000 0.186 59 R C -0.112 176.303 176.300 0.193 0.000 1.750 59 R CA 0.041 56.160 56.100 0.032 0.000 1.431 59 R CB -0.861 29.438 30.300 -0.002 0.000 1.383 59 R HN 0.461 nan 8.270 nan 0.000 0.788 60 D N -0.851 119.687 120.400 0.230 0.000 2.560 60 D HA 0.296 4.936 4.640 -0.000 0.000 0.277 60 D C 1.092 177.503 176.300 0.185 0.000 1.194 60 D CA -0.425 53.675 54.000 0.167 0.000 1.092 60 D CB -0.077 40.792 40.800 0.115 0.000 1.169 60 D HN -0.019 nan 8.370 nan 0.000 0.607 61 A N -0.876 121.948 122.820 0.007 0.000 1.908 61 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 61 A C 2.061 179.657 177.584 0.020 0.000 1.181 61 A CA 1.321 53.370 52.037 0.020 0.000 0.627 61 A CB -1.233 17.633 19.000 -0.222 0.000 0.818 61 A HN 0.472 nan 8.150 nan 0.000 0.445 62 F N -1.228 118.789 119.950 0.111 0.000 2.126 62 F HA -0.137 4.390 4.527 -0.000 0.000 0.299 62 F C 2.027 177.969 175.800 0.236 0.000 1.096 62 F CA 1.372 59.459 58.000 0.146 0.000 1.255 62 F CB -1.064 38.014 39.000 0.128 0.000 0.997 62 F HN 0.365 nan 8.300 nan 0.000 0.479 63 F N 1.315 121.433 119.950 0.280 0.000 2.186 63 F HA -0.159 4.368 4.527 -0.000 0.000 0.299 63 F C 2.096 177.988 175.800 0.154 0.000 1.090 63 F CA 1.519 59.622 58.000 0.171 0.000 1.307 63 F CB -0.619 38.453 39.000 0.121 0.000 1.019 63 F HN -0.077 nan 8.300 nan 0.000 0.489 64 D N -0.238 120.199 120.400 0.061 0.000 2.144 64 D HA -0.203 4.437 4.640 -0.000 0.000 0.200 64 D C 2.159 178.482 176.300 0.038 0.000 0.978 64 D CA 1.190 55.230 54.000 0.066 0.000 0.833 64 D CB -0.661 40.398 40.800 0.431 0.000 0.961 64 D HN 0.335 nan 8.370 nan 0.000 0.470 65 F N 2.101 121.880 119.950 -0.285 0.000 2.084 65 F HA -0.071 4.456 4.527 0.000 0.000 0.296 65 F C 2.377 178.001 175.800 -0.294 0.000 1.111 65 F CA 1.204 58.810 58.000 -0.657 0.000 1.224 65 F CB -0.494 38.176 39.000 -0.549 0.000 0.991 65 F HN -0.087 nan 8.300 nan 0.000 0.471 66 A N 0.402 123.175 122.820 -0.079 0.000 1.892 66 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 66 A C 2.255 179.677 177.584 -0.270 0.000 1.188 66 A CA 2.105 54.057 52.037 -0.141 0.000 0.631 66 A CB -0.786 18.214 19.000 0.001 0.000 0.822 66 A HN 0.401 nan 8.150 nan 0.000 0.447 67 M N -1.192 118.175 119.600 -0.389 0.000 2.117 67 M HA -0.141 4.339 4.480 -0.000 0.000 0.262 67 M C 2.098 178.291 176.300 -0.178 0.000 1.065 67 M CA 2.198 57.281 55.300 -0.363 0.000 1.114 67 M CB -1.527 30.733 32.600 -0.566 0.000 1.361 67 M HN 0.797 nan 8.290 nan 0.000 0.408 68 H N -0.508 118.409 119.070 -0.256 0.000 2.353 68 H HA -0.058 4.498 4.556 -0.000 0.000 0.300 68 H C 2.231 177.409 175.328 -0.250 0.000 1.090 68 H CA 2.305 58.240 56.048 -0.190 0.000 1.327 68 H CB -0.195 29.462 29.762 -0.174 0.000 1.383 68 H HN 0.266 nan 8.280 nan 0.000 0.508 69 S N -0.744 114.551 115.700 -0.675 0.000 2.368 69 S HA -0.203 4.267 4.470 -0.000 0.000 0.224 69 S C 2.181 176.632 174.600 -0.249 0.000 1.029 69 S CA 1.405 59.225 58.200 -0.632 0.000 0.988 69 S CB -0.362 62.494 63.200 -0.574 0.000 0.838 69 S HN 0.725 nan 8.310 nan 0.000 0.462 70 Q N 0.208 119.930 119.800 -0.129 0.000 2.170 70 Q HA -0.124 4.216 4.340 -0.000 0.000 0.203 70 Q C 2.329 178.353 176.000 0.040 0.000 0.976 70 Q CA 1.237 57.058 55.803 0.030 0.000 0.858 70 Q CB -0.101 28.619 28.738 -0.030 0.000 0.907 70 Q HN 0.477 nan 8.270 nan 0.000 0.433 71 R N -0.100 120.375 120.500 -0.041 0.000 2.066 71 R HA -0.045 4.295 4.340 -0.000 0.000 0.232 71 R C 2.321 178.613 176.300 -0.014 0.000 1.131 71 R CA 1.200 57.299 56.100 -0.002 0.000 0.955 71 R CB -0.175 30.142 30.300 0.029 0.000 0.851 71 R HN 0.316 nan 8.270 nan 0.000 0.432 72 L N -0.378 120.769 121.223 -0.126 0.000 2.349 72 L HA -0.213 4.127 4.340 -0.000 0.000 0.220 72 L C 1.603 178.407 176.870 -0.111 0.000 1.130 72 L CA 0.966 55.717 54.840 -0.148 0.000 0.791 72 L CB -0.351 41.521 42.059 -0.312 0.000 0.918 72 L HN 0.281 nan 8.230 nan 0.000 0.444 73 Y N 0.033 120.294 120.300 -0.065 0.000 2.516 73 Y HA -0.056 4.494 4.550 0.000 0.000 0.291 73 Y C 1.562 177.439 175.900 -0.038 0.000 1.131 73 Y CA 0.386 58.457 58.100 -0.048 0.000 1.281 73 Y CB -0.035 38.391 38.460 -0.057 0.000 1.013 73 Y HN 0.024 nan 8.280 nan 0.000 0.554 74 K N 0.232 120.696 120.400 0.107 0.000 2.382 74 K HA 0.198 4.518 4.320 -0.000 0.000 0.286 74 K C 1.045 177.672 176.600 0.045 0.000 1.062 74 K CA 0.944 57.269 56.287 0.063 0.000 1.000 74 K CB -0.338 32.190 32.500 0.046 0.000 0.954 74 K HN 0.481 nan 8.250 nan 0.000 0.470 75 G N 3.530 112.352 108.800 0.036 0.000 2.225 75 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.254 75 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.254 75 G C 0.539 175.447 174.900 0.014 0.000 0.988 75 G CA 0.244 45.358 45.100 0.024 0.000 0.625 75 G HN 0.613 nan 8.290 nan 0.000 0.527 76 L N 1.926 123.155 121.223 0.009 0.000 2.042 76 L HA 0.219 4.559 4.340 -0.000 0.000 0.210 76 L C 2.710 179.532 176.870 -0.080 0.000 1.076 76 L CA 3.295 58.104 54.840 -0.052 0.000 0.749 76 L CB -1.069 40.920 42.059 -0.117 0.000 0.893 76 L HN 0.440 nan 8.230 nan 0.000 0.432 77 G N -1.128 107.654 108.800 -0.030 0.000 2.491 77 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.218 77 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.218 77 G C 1.357 176.242 174.900 -0.025 0.000 1.180 77 G CA 0.963 46.036 45.100 -0.046 0.000 0.774 77 G HN 0.458 nan 8.290 nan 0.000 0.562 78 E N 0.335 120.530 120.200 -0.007 0.000 2.077 78 E HA -0.068 4.282 4.350 -0.000 0.000 0.193 78 E C 2.229 178.864 176.600 0.058 0.000 0.989 78 E CA 1.202 57.624 56.400 0.037 0.000 0.800 78 E CB -0.404 29.309 29.700 0.022 0.000 0.746 78 E HN 0.729 nan 8.360 nan 0.000 0.452 79 E N 0.504 120.715 120.200 0.018 0.000 2.085 79 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 79 E C 1.849 178.436 176.600 -0.021 0.000 0.994 79 E CA 1.078 57.489 56.400 0.018 0.000 0.801 79 E CB -0.121 29.595 29.700 0.027 0.000 0.743 79 E HN 0.252 nan 8.360 nan 0.000 0.453 80 L N -0.206 120.954 121.223 -0.105 0.000 2.240 80 L HA -0.091 4.249 4.340 -0.000 0.000 0.211 80 L C 2.426 179.258 176.870 -0.063 0.000 1.106 80 L CA 0.582 55.310 54.840 -0.187 0.000 0.793 80 L CB -0.422 41.416 42.059 -0.368 0.000 0.927 80 L HN 0.242 nan 8.230 nan 0.000 0.446 81 Y N 1.262 121.490 120.300 -0.120 0.000 2.114 81 Y HA -0.281 4.268 4.550 -0.000 0.000 0.284 81 Y C 2.566 178.429 175.900 -0.062 0.000 1.143 81 Y CA 1.163 59.210 58.100 -0.088 0.000 1.135 81 Y CB -0.500 37.915 38.460 -0.075 0.000 0.980 81 Y HN 0.101 nan 8.280 nan 0.000 0.499 82 A N 0.020 122.817 122.820 -0.038 0.000 1.971 82 A HA -0.239 4.081 4.320 -0.000 0.000 0.222 82 A C 2.250 179.751 177.584 -0.139 0.000 1.182 82 A CA 2.391 54.370 52.037 -0.097 0.000 0.649 82 A CB -1.143 17.855 19.000 -0.003 0.000 0.818 82 A HN 0.569 nan 8.150 nan 0.000 0.458 83 L N -1.957 119.206 121.223 -0.101 0.000 2.463 83 L HA 0.072 4.412 4.340 -0.000 0.000 0.219 83 L C 2.393 179.197 176.870 -0.111 0.000 1.088 83 L CA 0.830 55.625 54.840 -0.076 0.000 0.849 83 L CB 0.164 42.225 42.059 0.003 0.000 1.012 83 L HN 0.291 nan 8.230 nan 0.000 0.468 84 S N -0.919 114.689 115.700 -0.153 0.000 2.506 84 S HA 0.213 4.683 4.470 -0.000 0.000 0.230 84 S C 1.454 175.939 174.600 -0.192 0.000 1.066 84 S CA 0.685 58.800 58.200 -0.141 0.000 0.940 84 S CB 0.750 63.885 63.200 -0.108 0.000 0.818 84 S HN 0.489 nan 8.310 nan 0.000 0.518 85 G N 1.213 109.789 108.800 -0.374 0.000 2.157 85 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.248 85 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.248 85 G C -0.020 174.826 174.900 -0.089 0.000 0.979 85 G CA 0.176 44.990 45.100 -0.477 0.000 0.650 85 G HN 0.459 nan 8.290 nan 0.000 0.529 86 V N 1.025 120.971 119.914 0.053 0.000 2.417 86 V HA 0.546 4.665 4.120 -0.000 0.000 0.291 86 V C -0.043 176.183 176.094 0.219 0.000 1.024 86 V CA -0.789 61.593 62.300 0.136 0.000 0.861 86 V CB 1.823 33.688 31.823 0.070 0.000 0.985 86 V HN 0.331 nan 8.190 nan 0.000 0.436 87 D N 3.632 124.068 120.400 0.060 0.000 2.308 87 D HA 0.234 4.874 4.640 -0.000 0.000 0.251 87 D C 1.073 177.316 176.300 -0.095 0.000 1.127 87 D CA -0.397 53.538 54.000 -0.108 0.000 0.876 87 D CB 1.317 41.970 40.800 -0.244 0.000 1.176 87 D HN 0.567 nan 8.370 nan 0.000 0.446 88 I N 0.167 120.707 120.570 -0.050 0.000 3.564 88 I HA 0.158 4.328 4.170 -0.000 0.000 0.294 88 I C 0.299 176.432 176.117 0.027 0.000 1.289 88 I CA -0.318 60.996 61.300 0.023 0.000 1.325 88 I CB -0.243 37.761 38.000 0.007 0.000 1.039 88 I HN 0.314 nan 8.210 nan 0.000 0.474 89 R N 1.919 122.391 120.500 -0.046 0.000 3.209 89 R HA -0.192 4.148 4.340 -0.000 0.000 0.252 89 R C -0.043 176.268 176.300 0.017 0.000 0.958 89 R CA 0.507 56.592 56.100 -0.024 0.000 0.651 89 R CB -1.926 28.382 30.300 0.014 0.000 1.142 89 R HN 0.706 nan 8.270 nan 0.000 0.441 90 Q N 1.632 121.413 119.800 -0.032 0.000 2.288 90 Q HA 0.122 4.462 4.340 -0.000 0.000 0.254 90 Q C -0.558 175.401 176.000 -0.068 0.000 0.932 90 Q CA -0.390 55.383 55.803 -0.050 0.000 0.902 90 Q CB 0.759 29.452 28.738 -0.074 0.000 1.203 90 Q HN 0.326 nan 8.270 nan 0.000 0.415 91 H N 4.752 123.654 119.070 -0.279 0.000 2.646 91 H HA 0.272 4.828 4.556 -0.000 0.000 0.328 91 H C -0.820 174.255 175.328 -0.422 0.000 0.998 91 H CA -0.603 55.215 56.048 -0.383 0.000 1.225 91 H CB 0.988 30.387 29.762 -0.605 0.000 1.457 91 H HN 0.759 nan 8.280 nan 0.000 0.505 92 N N 3.049 121.696 118.700 -0.089 0.000 2.295 92 N HA 0.012 4.752 4.740 -0.000 0.000 0.221 92 N C 1.683 177.222 175.510 0.047 0.000 1.129 92 N CA 0.411 53.437 53.050 -0.041 0.000 0.836 92 N CB 0.574 39.015 38.487 -0.077 0.000 1.040 92 N HN 0.810 nan 8.380 nan 0.000 0.494 93 G N 0.608 109.570 108.800 0.270 0.000 2.450 93 G HA2 0.057 4.017 3.960 -0.000 0.000 0.220 93 G HA3 0.057 4.017 3.960 -0.000 0.000 0.220 93 G C 0.867 175.825 174.900 0.096 0.000 1.130 93 G CA 0.805 46.038 45.100 0.220 0.000 0.760 93 G HN 0.574 nan 8.290 nan 0.000 0.557 94 G N -1.347 107.454 108.800 0.001 0.000 2.631 94 G HA2 0.060 4.020 3.960 -0.000 0.000 0.504 94 G HA3 0.060 4.020 3.960 -0.000 0.000 0.504 94 G C -0.544 174.290 174.900 -0.111 0.000 1.306 94 G CA -0.048 44.987 45.100 -0.108 0.000 0.897 94 G HN 0.806 nan 8.290 nan 0.000 0.520 95 M N -0.825 118.635 119.600 -0.233 0.000 2.457 95 M HA 0.756 5.236 4.480 -0.000 0.000 0.300 95 M C -1.592 174.707 176.300 -0.002 0.000 1.141 95 M CA -0.886 54.360 55.300 -0.091 0.000 0.901 95 M CB 1.650 34.209 32.600 -0.068 0.000 1.687 95 M HN 0.474 nan 8.290 nan 0.000 0.449 96 F N 3.873 123.882 119.950 0.099 0.000 2.311 96 F HA 0.417 4.944 4.527 -0.000 0.000 0.371 96 F C -0.097 175.764 175.800 0.102 0.000 1.083 96 F CA -0.789 57.250 58.000 0.065 0.000 1.113 96 F CB 0.905 39.915 39.000 0.018 0.000 1.349 96 F HN 0.428 nan 8.300 nan 0.000 0.470 97 K N 5.492 126.067 120.400 0.292 0.000 2.228 97 K HA 0.263 4.583 4.320 -0.000 0.000 0.284 97 K C -0.033 176.725 176.600 0.263 0.000 1.088 97 K CA -0.124 56.338 56.287 0.292 0.000 0.941 97 K CB 0.442 33.051 32.500 0.182 0.000 1.158 97 K HN 0.514 nan 8.250 nan 0.000 0.438 98 L N 1.899 123.286 121.223 0.273 0.000 2.467 98 L HA 0.195 4.535 4.340 -0.000 0.000 0.270 98 L C 0.490 177.473 176.870 0.189 0.000 1.205 98 L CA -0.281 54.620 54.840 0.103 0.000 0.828 98 L CB 0.446 42.530 42.059 0.040 0.000 1.101 98 L HN 0.568 nan 8.230 nan 0.000 0.479 99 A N 1.678 124.479 122.820 -0.031 0.000 2.356 99 A HA 0.682 5.002 4.320 -0.000 0.000 0.310 99 A C -0.597 176.833 177.584 -0.256 0.000 1.075 99 A CA -0.390 51.692 52.037 0.074 0.000 0.746 99 A CB 0.692 19.865 19.000 0.289 0.000 1.221 99 A HN 0.636 nan 8.150 nan 0.000 0.443 100 F N 1.468 121.316 119.950 -0.171 0.000 2.724 100 F HA 0.300 4.827 4.527 -0.000 0.000 0.310 100 F C 1.030 176.435 175.800 -0.658 0.000 1.107 100 F CA 0.740 58.585 58.000 -0.258 0.000 1.218 100 F CB 0.763 39.611 39.000 -0.252 0.000 1.042 100 F HN 0.665 nan 8.300 nan 0.000 0.540 101 S N -2.315 112.858 115.700 -0.878 0.000 2.636 101 S HA 0.297 4.767 4.470 -0.000 0.000 0.268 101 S C 0.412 174.535 174.600 -0.797 0.000 1.159 101 S CA -0.820 56.714 58.200 -1.110 0.000 0.815 101 S CB 1.535 64.522 63.200 -0.356 0.000 1.130 101 S HN -0.116 nan 8.310 nan 0.000 0.471 102 E N 1.076 121.041 120.200 -0.391 0.000 2.072 102 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 102 E C 1.552 178.115 176.600 -0.063 0.000 0.985 102 E CA 1.652 58.020 56.400 -0.053 0.000 0.801 102 E CB -0.417 29.325 29.700 0.069 0.000 0.750 102 E HN 0.749 nan 8.360 nan 0.000 0.452 103 E N 1.097 121.255 120.200 -0.070 0.000 2.118 103 E HA -0.170 4.180 4.350 -0.000 0.000 0.195 103 E C 1.758 178.341 176.600 -0.028 0.000 0.992 103 E CA 1.216 57.593 56.400 -0.039 0.000 0.804 103 E CB -0.146 29.538 29.700 -0.027 0.000 0.741 103 E HN 0.172 nan 8.360 nan 0.000 0.458 104 D N -0.280 120.103 120.400 -0.028 0.000 2.104 104 D HA -0.126 4.514 4.640 -0.000 0.000 0.194 104 D C 1.973 178.303 176.300 0.050 0.000 0.994 104 D CA 0.984 55.014 54.000 0.049 0.000 0.830 104 D CB -0.226 40.636 40.800 0.103 0.000 0.959 104 D HN 0.039 nan 8.370 nan 0.000 0.452 105 V N 0.789 120.705 119.914 0.005 0.000 2.295 105 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 105 V C 2.515 178.477 176.094 -0.220 0.000 1.049 105 V CA 1.058 63.284 62.300 -0.123 0.000 1.024 105 V CB -0.470 31.294 31.823 -0.097 0.000 0.648 105 V HN 0.118 nan 8.190 nan 0.000 0.447 106 L N -0.149 120.998 121.223 -0.127 0.000 1.990 106 L HA -0.257 4.083 4.340 -0.000 0.000 0.213 106 L C 2.592 179.409 176.870 -0.089 0.000 1.072 106 L CA 2.255 57.028 54.840 -0.112 0.000 0.755 106 L CB -1.172 40.849 42.059 -0.064 0.000 0.889 106 L HN 0.428 nan 8.230 nan 0.000 0.432 107 Q N -0.638 119.135 119.800 -0.045 0.000 2.030 107 Q HA -0.210 4.130 4.340 -0.000 0.000 0.204 107 Q C 2.326 178.323 176.000 -0.004 0.000 0.986 107 Q CA 1.720 57.513 55.803 -0.017 0.000 0.843 107 Q CB -0.181 28.561 28.738 0.007 0.000 0.904 107 Q HN 0.482 nan 8.270 nan 0.000 0.420 108 L N 0.225 121.463 121.223 0.025 0.000 2.141 108 L HA -0.151 4.189 4.340 -0.000 0.000 0.209 108 L C 2.567 179.460 176.870 0.038 0.000 1.094 108 L CA 0.604 55.501 54.840 0.096 0.000 0.763 108 L CB -0.337 41.893 42.059 0.284 0.000 0.908 108 L HN 0.167 nan 8.230 nan 0.000 0.437 109 R N 0.261 120.677 120.500 -0.140 0.000 2.115 109 R HA -0.118 4.222 4.340 -0.000 0.000 0.230 109 R C 1.998 178.256 176.300 -0.069 0.000 1.111 109 R CA 0.835 56.820 56.100 -0.191 0.000 0.976 109 R CB -0.605 29.480 30.300 -0.359 0.000 0.870 109 R HN 0.545 nan 8.270 nan 0.000 0.445 110 Q N 0.493 120.261 119.800 -0.054 0.000 2.449 110 Q HA -0.126 4.214 4.340 -0.000 0.000 0.214 110 Q C 1.494 177.487 176.000 -0.011 0.000 0.986 110 Q CA 1.363 57.146 55.803 -0.032 0.000 0.893 110 Q CB -0.165 28.555 28.738 -0.031 0.000 0.940 110 Q HN 0.470 nan 8.270 nan 0.000 0.477 111 M N -2.561 117.047 119.600 0.015 0.000 2.475 111 M HA 0.231 4.711 4.480 -0.000 0.000 0.283 111 M C 0.029 176.369 176.300 0.066 0.000 1.165 111 M CA 0.017 55.336 55.300 0.032 0.000 0.976 111 M CB 0.484 33.110 32.600 0.043 0.000 1.428 111 M HN -0.190 nan 8.290 nan 0.000 0.495 112 D N 3.017 123.457 120.400 0.066 0.000 2.178 112 D HA -0.167 4.473 4.640 -0.000 0.000 0.201 112 D C 1.288 177.639 176.300 0.085 0.000 0.980 112 D CA 1.697 55.755 54.000 0.096 0.000 0.842 112 D CB -0.026 40.819 40.800 0.075 0.000 0.948 112 D HN 0.670 nan 8.370 nan 0.000 0.472 113 D N 0.245 120.682 120.400 0.062 0.000 2.378 113 D HA -0.102 4.538 4.640 -0.000 0.000 0.227 113 D C 0.976 177.326 176.300 0.084 0.000 1.012 113 D CA 0.102 54.140 54.000 0.063 0.000 0.905 113 D CB 0.015 40.842 40.800 0.046 0.000 0.895 113 D HN 0.229 nan 8.370 nan 0.000 0.532 114 L N 1.474 122.755 121.223 0.098 0.000 2.418 114 L HA 0.148 4.488 4.340 -0.000 0.000 0.265 114 L C 0.601 177.548 176.870 0.128 0.000 1.143 114 L CA -0.593 54.332 54.840 0.141 0.000 0.809 114 L CB 0.881 43.054 42.059 0.190 0.000 1.124 114 L HN -0.153 nan 8.230 nan 0.000 0.456 115 D N 1.216 121.705 120.400 0.149 0.000 2.350 115 D HA 0.048 4.688 4.640 -0.000 0.000 0.249 115 D C 0.641 176.993 176.300 0.087 0.000 1.119 115 D CA 0.018 54.088 54.000 0.116 0.000 0.886 115 D CB 1.448 42.320 40.800 0.120 0.000 1.195 115 D HN 0.615 nan 8.370 nan 0.000 0.437 116 S N -0.620 115.117 115.700 0.062 0.000 3.261 116 S HA -0.149 4.321 4.470 -0.000 0.000 0.287 116 S C -0.135 174.424 174.600 -0.069 0.000 1.281 116 S CA 0.420 58.629 58.200 0.014 0.000 1.053 116 S CB -0.709 62.488 63.200 -0.006 0.000 1.251 116 S HN 0.430 nan 8.310 nan 0.000 0.659 117 V N 1.932 121.835 119.914 -0.020 0.000 2.487 117 V HA 0.795 4.915 4.120 -0.000 0.000 0.298 117 V C -0.011 176.156 176.094 0.122 0.000 1.028 117 V CA 0.085 62.358 62.300 -0.046 0.000 0.860 117 V CB 2.138 33.897 31.823 -0.106 0.000 0.991 117 V HN 0.510 nan 8.190 nan 0.000 0.427 118 S N 3.500 119.344 115.700 0.240 0.000 2.556 118 S HA 0.609 5.079 4.470 -0.000 0.000 0.271 118 S C -1.256 173.654 174.600 0.517 0.000 1.135 118 S CA -0.799 57.617 58.200 0.360 0.000 0.858 118 S CB 2.036 65.461 63.200 0.374 0.000 1.114 118 S HN 0.824 nan 8.310 nan 0.000 0.468 119 W N 2.272 123.741 121.300 0.281 0.000 2.316 119 W HA 0.572 5.232 4.660 -0.000 0.000 0.321 119 W C -2.083 174.670 176.519 0.390 0.000 1.203 119 W CA -0.370 57.151 57.345 0.293 0.000 1.214 119 W CB 0.857 30.409 29.460 0.153 0.000 1.169 119 W HN 0.724 nan 8.180 nan 0.000 0.561 120 Y N 2.106 121.905 120.300 -0.835 0.000 2.499 120 Y HA 0.198 4.748 4.550 -0.000 0.000 0.347 120 Y C 0.609 175.927 175.900 -0.970 0.000 0.987 120 Y CA -1.008 56.705 58.100 -0.645 0.000 1.044 120 Y CB 2.108 40.307 38.460 -0.434 0.000 1.245 120 Y HN 0.318 nan 8.280 nan 0.000 0.461 121 S N 2.124 117.627 115.700 -0.327 0.000 2.632 121 S HA 0.217 4.687 4.470 -0.000 0.000 0.271 121 S C 1.214 175.688 174.600 -0.209 0.000 1.260 121 S CA -0.850 57.242 58.200 -0.180 0.000 1.010 121 S CB 1.444 64.621 63.200 -0.038 0.000 0.965 121 S HN 0.746 nan 8.310 nan 0.000 0.534 122 K N 1.254 121.563 120.400 -0.152 0.000 2.242 122 K HA -0.204 4.116 4.320 -0.000 0.000 0.206 122 K C 1.466 177.967 176.600 -0.166 0.000 1.045 122 K CA 2.104 58.285 56.287 -0.175 0.000 0.930 122 K CB -0.324 32.091 32.500 -0.141 0.000 0.726 122 K HN 0.891 nan 8.250 nan 0.000 0.462 123 E N -0.545 119.578 120.200 -0.130 0.000 2.340 123 E HA -0.067 4.283 4.350 -0.000 0.000 0.194 123 E C 1.399 177.938 176.600 -0.102 0.000 0.996 123 E CA 0.465 56.800 56.400 -0.109 0.000 0.869 123 E CB -0.145 29.504 29.700 -0.085 0.000 0.835 123 E HN 0.426 nan 8.360 nan 0.000 0.493 124 E N 1.000 121.135 120.200 -0.108 0.000 2.285 124 E HA -0.015 4.335 4.350 -0.000 0.000 0.194 124 E C 2.073 178.687 176.600 0.022 0.000 0.997 124 E CA 0.493 56.854 56.400 -0.066 0.000 0.845 124 E CB 0.318 29.925 29.700 -0.155 0.000 0.782 124 E HN 0.024 nan 8.360 nan 0.000 0.491 125 V N 1.292 121.120 119.914 -0.144 0.000 2.302 125 V HA -0.198 3.922 4.120 -0.000 0.000 0.243 125 V C 2.147 178.121 176.094 -0.200 0.000 1.036 125 V CA 1.252 63.323 62.300 -0.383 0.000 1.020 125 V CB -0.325 31.096 31.823 -0.669 0.000 0.657 125 V HN 0.290 nan 8.190 nan 0.000 0.453 126 L N 0.131 121.254 121.223 -0.168 0.000 2.450 126 L HA -0.164 4.176 4.340 -0.000 0.000 0.224 126 L C 2.442 179.267 176.870 -0.074 0.000 1.149 126 L CA 1.360 56.129 54.840 -0.118 0.000 0.816 126 L CB -0.560 41.422 42.059 -0.128 0.000 0.932 126 L HN 0.482 nan 8.230 nan 0.000 0.449 127 E N 0.313 120.487 120.200 -0.043 0.000 2.112 127 E HA -0.155 4.195 4.350 -0.000 0.000 0.190 127 E C 1.922 178.534 176.600 0.020 0.000 0.979 127 E CA 0.685 57.073 56.400 -0.019 0.000 0.814 127 E CB 0.374 30.067 29.700 -0.011 0.000 0.762 127 E HN 0.318 nan 8.360 nan 0.000 0.460 128 K N 0.291 120.735 120.400 0.074 0.000 2.099 128 K HA 0.047 4.367 4.320 -0.000 0.000 0.203 128 K C 0.397 177.075 176.600 0.129 0.000 1.047 128 K CA 0.703 57.060 56.287 0.116 0.000 0.963 128 K CB 0.333 32.958 32.500 0.208 0.000 0.759 128 K HN -0.014 nan 8.250 nan 0.000 0.451 129 E N 0.823 121.112 120.200 0.148 0.000 2.683 129 E HA 0.197 4.547 4.350 -0.000 0.000 0.224 129 E C -2.216 174.404 176.600 0.034 0.000 1.046 129 E CA -2.005 54.481 56.400 0.145 0.000 0.811 129 E CB 1.384 31.229 29.700 0.241 0.000 1.296 129 E HN -0.090 nan 8.360 nan 0.000 0.421 130 P HA -0.155 nan 4.420 nan 0.000 0.217 130 P C 0.559 177.638 177.300 -0.369 0.000 1.148 130 P CA 1.299 64.237 63.100 -0.270 0.000 0.828 130 P CB 0.061 31.497 31.700 -0.440 0.000 0.783 131 Y N -1.480 118.836 120.300 0.026 0.000 2.466 131 Y HA 0.376 4.926 4.550 -0.000 0.000 0.272 131 Y C 1.371 177.289 175.900 0.030 0.000 1.169 131 Y CA -0.648 57.469 58.100 0.028 0.000 1.285 131 Y CB -0.822 37.660 38.460 0.038 0.000 1.078 131 Y HN -0.149 nan 8.280 nan 0.000 0.523 132 A N 0.243 123.127 122.820 0.107 0.000 2.445 132 A HA 0.223 4.543 4.320 -0.000 0.000 0.242 132 A C 0.791 178.398 177.584 0.039 0.000 1.075 132 A CA -0.181 51.899 52.037 0.071 0.000 0.777 132 A CB 0.050 19.048 19.000 -0.003 0.000 1.013 132 A HN 0.222 nan 8.150 nan 0.000 0.493 133 S N 0.689 116.431 115.700 0.071 0.000 2.573 133 S HA 0.172 4.642 4.470 -0.000 0.000 0.297 133 S C 1.412 176.011 174.600 -0.002 0.000 1.280 133 S CA 0.368 58.620 58.200 0.086 0.000 1.061 133 S CB 0.182 63.525 63.200 0.238 0.000 0.812 133 S HN 1.305 nan 8.310 nan 0.000 0.500 134 G N 2.678 111.487 108.800 0.015 0.000 3.026 134 G HA2 0.065 4.025 3.960 -0.000 0.000 0.208 134 G HA3 0.065 4.025 3.960 -0.000 0.000 0.208 134 G C 0.341 175.231 174.900 -0.017 0.000 1.169 134 G CA -0.132 44.952 45.100 -0.026 0.000 0.788 134 G HN 0.731 nan 8.290 nan 0.000 0.533 135 D N 0.474 120.894 120.400 0.032 0.000 2.368 135 D HA 0.121 4.761 4.640 -0.000 0.000 0.218 135 D C 1.363 177.669 176.300 0.011 0.000 1.112 135 D CA -0.331 53.730 54.000 0.103 0.000 0.834 135 D CB 0.488 41.453 40.800 0.276 0.000 0.953 135 D HN 0.560 nan 8.370 nan 0.000 0.505 136 I N -2.881 117.546 120.570 -0.239 0.000 2.662 136 I HA 0.271 4.441 4.170 -0.000 0.000 0.291 136 I C 0.083 176.209 176.117 0.014 0.000 1.046 136 I CA -0.470 60.593 61.300 -0.394 0.000 1.361 136 I CB 0.646 38.315 38.000 -0.552 0.000 1.429 136 I HN -0.344 nan 8.210 nan 0.000 0.558 137 F N 2.941 122.760 119.950 -0.219 0.000 2.639 137 F HA 0.524 5.051 4.527 -0.000 0.000 0.300 137 F C 1.148 176.972 175.800 0.039 0.000 1.109 137 F CA -0.005 57.983 58.000 -0.021 0.000 1.335 137 F CB -0.215 38.834 39.000 0.083 0.000 1.014 137 F HN 0.978 nan 8.300 nan 0.000 0.537 138 G N 0.293 109.072 108.800 -0.036 0.000 2.483 138 G HA2 0.418 4.378 3.960 -0.000 0.000 0.521 138 G HA3 0.418 4.378 3.960 -0.000 0.000 0.521 138 G C -1.327 173.224 174.900 -0.581 0.000 1.278 138 G CA -0.511 44.371 45.100 -0.364 0.000 0.965 138 G HN 0.729 nan 8.290 nan 0.000 0.504 139 A N -1.333 120.849 122.820 -1.064 0.000 2.610 139 A HA 0.956 5.276 4.320 -0.000 0.000 0.291 139 A C -0.133 177.121 177.584 -0.550 0.000 1.086 139 A CA 0.817 52.462 52.037 -0.653 0.000 0.677 139 A CB 1.279 20.022 19.000 -0.428 0.000 1.278 139 A HN 2.300 nan 8.150 nan 0.000 0.414 140 S N 0.104 115.831 115.700 0.045 0.000 2.475 140 S HA 0.590 5.060 4.470 -0.000 0.000 0.281 140 S C -0.917 173.833 174.600 0.251 0.000 1.198 140 S CA -0.277 58.082 58.200 0.266 0.000 1.063 140 S CB -0.052 63.357 63.200 0.348 0.000 0.972 140 S HN 1.062 nan 8.310 nan 0.000 0.486 141 F N 6.552 126.542 119.950 0.067 0.000 2.391 141 F HA 0.573 5.100 4.527 0.000 0.000 0.359 141 F C -0.964 174.787 175.800 -0.083 0.000 1.122 141 F CA -1.316 56.642 58.000 -0.071 0.000 1.120 141 F CB 0.303 39.102 39.000 -0.335 0.000 1.142 141 F HN 0.411 nan 8.300 nan 0.000 0.483 142 I N 6.619 126.757 120.570 -0.721 0.000 2.347 142 I HA 0.155 4.325 4.170 -0.000 0.000 0.283 142 I C 1.185 176.720 176.117 -0.969 0.000 1.058 142 I CA 0.043 60.911 61.300 -0.718 0.000 1.202 142 I CB 1.206 38.931 38.000 -0.458 0.000 1.386 142 I HN 0.713 nan 8.210 nan 0.000 0.475 143 Q N 3.091 122.259 119.800 -1.053 0.000 2.124 143 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 143 Q C 0.495 176.296 176.000 -0.332 0.000 0.977 143 Q CA 1.760 57.121 55.803 -0.737 0.000 0.850 143 Q CB 0.321 28.855 28.738 -0.340 0.000 0.901 143 Q HN 0.615 nan 8.270 nan 0.000 0.429 144 D N 0.367 120.625 120.400 -0.236 0.000 2.349 144 D HA -0.003 4.637 4.640 -0.000 0.000 0.215 144 D C -0.334 175.925 176.300 -0.067 0.000 1.016 144 D CA 0.361 54.305 54.000 -0.093 0.000 0.870 144 D CB 0.064 40.870 40.800 0.010 0.000 0.917 144 D HN 0.162 nan 8.370 nan 0.000 0.524 145 D N 1.071 121.409 120.400 -0.103 0.000 2.801 145 D HA 0.024 4.664 4.640 -0.000 0.000 0.232 145 D C 0.742 176.988 176.300 -0.090 0.000 1.128 145 D CA -0.090 53.874 54.000 -0.060 0.000 1.003 145 D CB 0.069 40.835 40.800 -0.056 0.000 1.110 145 D HN 0.010 nan 8.370 nan 0.000 0.477 146 V N -0.426 119.424 119.914 -0.107 0.000 3.709 146 V HA 0.589 4.709 4.120 -0.000 0.000 0.276 146 V C 0.094 176.130 176.094 -0.097 0.000 0.967 146 V CA -0.316 61.903 62.300 -0.134 0.000 0.944 146 V CB 0.998 32.729 31.823 -0.153 0.000 1.243 146 V HN 0.470 nan 8.190 nan 0.000 0.413 147 H N -1.230 117.776 119.070 -0.107 0.000 2.980 147 H HA 0.877 5.433 4.556 -0.000 0.000 0.367 147 H C -0.749 174.517 175.328 -0.104 0.000 1.206 147 H CA -0.426 55.542 56.048 -0.133 0.000 1.126 147 H CB 1.374 31.058 29.762 -0.130 0.000 1.838 147 H HN 0.920 nan 8.280 nan 0.000 0.552 148 V N -1.680 118.287 119.914 0.088 0.000 3.167 148 V HA 0.574 4.694 4.120 -0.000 0.000 0.310 148 V C -0.612 175.539 176.094 0.095 0.000 1.207 148 V CA -1.206 61.131 62.300 0.062 0.000 1.059 148 V CB 2.150 33.941 31.823 -0.053 0.000 1.079 148 V HN 0.915 nan 8.190 nan 0.000 0.446 149 E N 1.703 121.977 120.200 0.123 0.000 2.055 149 E HA 0.318 4.668 4.350 -0.000 0.000 0.274 149 E C -2.123 174.550 176.600 0.121 0.000 0.949 149 E CA -1.628 54.857 56.400 0.143 0.000 0.775 149 E CB 1.837 31.709 29.700 0.286 0.000 1.097 149 E HN 0.536 nan 8.360 nan 0.000 0.404 150 P HA -0.256 nan 4.420 nan 0.000 0.217 150 P C 1.102 178.412 177.300 0.017 0.000 1.158 150 P CA 1.240 64.364 63.100 0.041 0.000 0.887 150 P CB 0.019 31.732 31.700 0.022 0.000 0.792 151 Y N -0.793 119.394 120.300 -0.189 0.000 2.128 151 Y HA -0.231 4.319 4.550 -0.000 0.000 0.284 151 Y C 2.048 177.747 175.900 -0.334 0.000 1.154 151 Y CA 1.647 59.543 58.100 -0.340 0.000 1.149 151 Y CB -1.053 37.044 38.460 -0.606 0.000 0.976 151 Y HN -0.168 nan 8.280 nan 0.000 0.505 152 F N -1.167 118.778 119.950 -0.009 0.000 2.259 152 F HA -0.128 4.399 4.527 -0.000 0.000 0.298 152 F C 2.641 178.359 175.800 -0.136 0.000 1.088 152 F CA 1.365 59.305 58.000 -0.100 0.000 1.358 152 F CB -1.270 37.734 39.000 0.006 0.000 1.040 152 F HN 0.065 nan 8.300 nan 0.000 0.505 153 V N -0.924 119.025 119.914 0.058 0.000 2.515 153 V HA -0.261 3.859 4.120 -0.000 0.000 0.250 153 V C 2.271 178.318 176.094 -0.078 0.000 1.058 153 V CA 2.229 64.504 62.300 -0.042 0.000 1.064 153 V CB -0.678 31.163 31.823 0.030 0.000 0.675 153 V HN 0.597 nan 8.190 nan 0.000 0.461 154 C N 0.867 120.134 119.300 -0.056 0.000 2.462 154 C HA -0.046 4.414 4.460 -0.000 0.000 0.278 154 C C 2.800 177.712 174.990 -0.131 0.000 1.253 154 C CA 1.377 60.367 59.018 -0.047 0.000 1.713 154 C CB -1.178 26.484 27.740 -0.129 0.000 2.049 154 C HN 0.575 nan 8.230 nan 0.000 0.477 155 K N 1.141 121.369 120.400 -0.287 0.000 2.209 155 K HA -0.026 4.294 4.320 -0.000 0.000 0.204 155 K C 2.186 178.709 176.600 -0.129 0.000 1.048 155 K CA 1.501 57.634 56.287 -0.258 0.000 0.940 155 K CB -0.791 31.503 32.500 -0.344 0.000 0.729 155 K HN 0.655 nan 8.250 nan 0.000 0.451 156 A N 0.227 122.977 122.820 -0.117 0.000 1.897 156 A HA -0.143 4.177 4.320 -0.000 0.000 0.215 156 A C 1.991 179.456 177.584 -0.198 0.000 1.181 156 A CA 0.968 52.916 52.037 -0.148 0.000 0.620 156 A CB -0.587 18.302 19.000 -0.185 0.000 0.821 156 A HN 0.167 nan 8.150 nan 0.000 0.443 157 Y N 0.434 120.579 120.300 -0.259 0.000 2.114 157 Y HA -0.202 4.348 4.550 0.000 0.000 0.284 157 Y C 2.723 178.494 175.900 -0.215 0.000 1.143 157 Y CA 1.496 59.382 58.100 -0.356 0.000 1.135 157 Y CB -0.778 37.502 38.460 -0.299 0.000 0.980 157 Y HN 0.099 nan 8.280 nan 0.000 0.499 158 V N -0.023 119.896 119.914 0.008 0.000 2.287 158 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 158 V C 2.482 178.547 176.094 -0.048 0.000 1.053 158 V CA 2.004 64.277 62.300 -0.044 0.000 1.027 158 V CB -0.607 31.160 31.823 -0.093 0.000 0.646 158 V HN 0.224 nan 8.190 nan 0.000 0.447 159 K N 0.408 120.771 120.400 -0.062 0.000 2.026 159 K HA -0.088 4.232 4.320 -0.000 0.000 0.208 159 K C 2.315 178.896 176.600 -0.032 0.000 1.048 159 K CA 1.731 57.982 56.287 -0.059 0.000 0.929 159 K CB -0.749 31.710 32.500 -0.067 0.000 0.713 159 K HN 0.464 nan 8.250 nan 0.000 0.439 160 A N 0.950 123.754 122.820 -0.025 0.000 1.940 160 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 160 A C 2.342 180.023 177.584 0.161 0.000 1.176 160 A CA 2.187 54.254 52.037 0.051 0.000 0.631 160 A CB -0.570 18.416 19.000 -0.022 0.000 0.814 160 A HN 0.353 nan 8.150 nan 0.000 0.446 161 A N -0.292 122.632 122.820 0.174 0.000 1.930 161 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 161 A C 2.108 179.696 177.584 0.007 0.000 1.175 161 A CA 1.722 53.830 52.037 0.118 0.000 0.627 161 A CB -0.392 18.651 19.000 0.071 0.000 0.815 161 A HN 0.543 nan 8.150 nan 0.000 0.443 162 K N -0.854 119.531 120.400 -0.025 0.000 2.057 162 K HA -0.107 4.213 4.320 -0.000 0.000 0.207 162 K C 1.998 178.575 176.600 -0.039 0.000 1.049 162 K CA 1.531 57.783 56.287 -0.059 0.000 0.931 162 K CB -0.284 32.168 32.500 -0.079 0.000 0.714 162 K HN 0.366 nan 8.250 nan 0.000 0.440 163 M N 0.618 120.205 119.600 -0.022 0.000 2.279 163 M HA -0.110 4.370 4.480 -0.000 0.000 0.264 163 M C 1.763 178.056 176.300 -0.012 0.000 1.062 163 M CA 1.427 56.716 55.300 -0.018 0.000 1.099 163 M CB -0.628 31.963 32.600 -0.014 0.000 1.394 163 M HN 0.141 nan 8.290 nan 0.000 0.426 164 L N -0.799 120.420 121.223 -0.006 0.000 2.629 164 L HA 0.209 4.549 4.340 -0.000 0.000 0.230 164 L C 1.267 178.122 176.870 -0.024 0.000 1.151 164 L CA 0.285 55.112 54.840 -0.021 0.000 0.924 164 L CB -0.502 41.529 42.059 -0.046 0.000 1.137 164 L HN 0.577 nan 8.230 nan 0.000 0.457 165 G N -0.043 108.744 108.800 -0.021 0.000 2.179 165 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.220 165 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.220 165 G C 0.402 175.293 174.900 -0.015 0.000 0.990 165 G CA -0.100 44.994 45.100 -0.011 0.000 0.646 165 G HN 0.457 nan 8.290 nan 0.000 0.517 166 A N 0.233 123.027 122.820 -0.044 0.000 2.440 166 A HA 0.613 4.933 4.320 -0.000 0.000 0.251 166 A C 0.284 177.788 177.584 -0.134 0.000 1.089 166 A CA 0.268 52.261 52.037 -0.074 0.000 0.779 166 A CB 0.283 19.229 19.000 -0.089 0.000 1.022 166 A HN 0.440 nan 8.150 nan 0.000 0.492 167 E N 1.445 121.538 120.200 -0.179 0.000 2.081 167 E HA 0.372 4.722 4.350 -0.000 0.000 0.276 167 E C -1.262 174.965 176.600 -0.621 0.000 0.950 167 E CA -0.303 55.882 56.400 -0.358 0.000 0.776 167 E CB 1.017 30.626 29.700 -0.152 0.000 1.094 167 E HN 0.500 nan 8.360 nan 0.000 0.402 168 I N 3.511 123.682 120.570 -0.666 0.000 2.331 168 I HA 0.209 4.379 4.170 -0.000 0.000 0.292 168 I C -0.702 174.955 176.117 -0.767 0.000 0.998 168 I CA -0.263 60.695 61.300 -0.571 0.000 1.267 168 I CB 0.328 38.133 38.000 -0.324 0.000 1.386 168 I HN 0.388 nan 8.210 nan 0.000 0.476 169 F N 4.882 124.653 119.950 -0.299 0.000 2.359 169 F HA 0.427 4.954 4.527 -0.000 0.000 0.369 169 F C 0.753 176.492 175.800 -0.101 0.000 1.084 169 F CA -0.696 57.197 58.000 -0.178 0.000 1.096 169 F CB 0.532 39.407 39.000 -0.208 0.000 1.335 169 F HN 0.434 nan 8.300 nan 0.000 0.457 170 E N 1.861 122.076 120.200 0.024 0.000 2.369 170 E HA 0.144 4.494 4.350 -0.000 0.000 0.255 170 E C 0.077 176.671 176.600 -0.011 0.000 1.172 170 E CA -0.424 55.909 56.400 -0.111 0.000 0.932 170 E CB 0.314 29.857 29.700 -0.261 0.000 1.040 170 E HN 0.539 nan 8.360 nan 0.000 0.454 171 H N -0.882 118.216 119.070 0.047 0.000 2.884 171 H HA -0.132 4.424 4.556 -0.000 0.000 0.289 171 H C -0.619 174.747 175.328 0.063 0.000 1.142 171 H CA 1.151 57.222 56.048 0.039 0.000 1.158 171 H CB -2.099 27.684 29.762 0.034 0.000 1.325 171 H HN 0.288 nan 8.280 nan 0.000 0.366 172 T N 1.853 116.495 114.554 0.147 0.000 3.253 172 T HA 0.298 4.648 4.350 -0.000 0.000 0.391 172 T C -2.395 172.372 174.700 0.112 0.000 1.527 172 T CA -1.098 61.100 62.100 0.163 0.000 1.268 172 T CB 1.697 70.747 68.868 0.304 0.000 1.126 172 T HN 0.009 nan 8.240 nan 0.000 0.620 173 P HA 0.141 nan 4.420 nan 0.000 0.268 173 P C -0.321 176.975 177.300 -0.007 0.000 1.204 173 P CA -0.323 62.791 63.100 0.023 0.000 0.768 173 P CB 0.584 32.281 31.700 -0.004 0.000 0.842 174 V N 5.443 125.382 119.914 0.041 0.000 2.432 174 V HA 0.079 4.198 4.120 -0.000 0.000 0.271 174 V C 1.582 177.743 176.094 0.112 0.000 1.046 174 V CA 0.234 62.527 62.300 -0.012 0.000 0.945 174 V CB 0.574 32.391 31.823 -0.011 0.000 0.992 174 V HN 0.538 nan 8.190 nan 0.000 0.471 175 L N 3.950 125.185 121.223 0.020 0.000 2.202 175 L HA 0.248 4.588 4.340 -0.000 0.000 0.205 175 L C 0.845 177.803 176.870 0.147 0.000 1.083 175 L CA 0.801 55.668 54.840 0.046 0.000 0.790 175 L CB 0.025 42.084 42.059 0.000 0.000 0.942 175 L HN 0.654 nan 8.230 nan 0.000 0.452 176 H N -0.937 118.155 119.070 0.035 0.000 3.112 176 H HA 0.333 4.889 4.556 -0.000 0.000 0.347 176 H C -1.739 173.601 175.328 0.020 0.000 1.188 176 H CA -0.490 55.603 56.048 0.075 0.000 1.240 176 H CB 2.286 32.057 29.762 0.015 0.000 1.920 176 H HN -0.331 nan 8.280 nan 0.000 0.535 177 V N 4.488 124.350 119.914 -0.087 0.000 2.370 177 V HA 0.242 4.362 4.120 -0.000 0.000 0.283 177 V C 0.102 176.257 176.094 0.101 0.000 1.023 177 V CA -0.615 61.661 62.300 -0.040 0.000 0.857 177 V CB 1.445 33.198 31.823 -0.117 0.000 0.985 177 V HN 0.562 nan 8.190 nan 0.000 0.443 178 E N 4.772 125.091 120.200 0.198 0.000 2.183 178 E HA 0.527 4.877 4.350 -0.000 0.000 0.271 178 E C -0.490 176.209 176.600 0.165 0.000 0.919 178 E CA -0.697 55.858 56.400 0.259 0.000 0.781 178 E CB 2.087 31.993 29.700 0.342 0.000 1.140 178 E HN 0.740 nan 8.360 nan 0.000 0.402 179 R N 1.605 122.185 120.500 0.133 0.000 2.476 179 R HA 0.570 4.910 4.340 -0.000 0.000 0.305 179 R C -0.571 175.784 176.300 0.091 0.000 0.965 179 R CA -0.540 55.617 56.100 0.096 0.000 0.867 179 R CB 1.504 31.829 30.300 0.042 0.000 1.176 179 R HN 0.392 nan 8.270 nan 0.000 0.447 180 D N 1.930 122.393 120.400 0.104 0.000 1.810 180 D HA 0.080 4.720 4.640 -0.000 0.000 0.468 180 D C 0.834 177.182 176.300 0.081 0.000 1.071 180 D CA 0.630 54.678 54.000 0.079 0.000 1.103 180 D CB 0.087 40.927 40.800 0.067 0.000 1.846 180 D HN 0.576 nan 8.370 nan 0.000 0.522 181 G N 0.237 109.120 108.800 0.137 0.000 2.447 181 G HA2 0.123 4.083 3.960 -0.000 0.000 0.269 181 G HA3 0.123 4.083 3.960 -0.000 0.000 0.269 181 G C 0.610 175.553 174.900 0.073 0.000 1.455 181 G CA 0.101 45.260 45.100 0.098 0.000 1.061 181 G HN 0.125 nan 8.290 nan 0.000 0.545 182 E N -1.018 119.207 120.200 0.040 0.000 2.502 182 E HA 0.386 4.736 4.350 -0.000 0.000 0.194 182 E C 0.922 177.556 176.600 0.057 0.000 1.062 182 E CA 0.516 56.932 56.400 0.027 0.000 0.867 182 E CB 0.134 29.832 29.700 -0.004 0.000 0.888 182 E HN 0.598 nan 8.360 nan 0.000 0.510 183 A N -0.554 122.343 122.820 0.128 0.000 2.486 183 A HA 0.589 4.909 4.320 -0.000 0.000 0.289 183 A C -1.209 176.528 177.584 0.256 0.000 1.176 183 A CA -0.754 51.391 52.037 0.181 0.000 0.757 183 A CB 0.856 20.015 19.000 0.266 0.000 1.337 183 A HN 0.054 nan 8.150 nan 0.000 0.423 184 L N -0.104 121.241 121.223 0.204 0.000 2.439 184 L HA 0.539 4.879 4.340 -0.000 0.000 0.259 184 L C -0.762 176.235 176.870 0.212 0.000 1.129 184 L CA 0.154 55.089 54.840 0.159 0.000 0.803 184 L CB 0.751 42.830 42.059 0.033 0.000 1.161 184 L HN 0.692 nan 8.230 nan 0.000 0.462 185 F N 2.159 122.013 119.950 -0.160 0.000 2.553 185 F HA 0.525 5.052 4.527 0.000 0.000 0.335 185 F C -0.565 175.035 175.800 -0.335 0.000 1.148 185 F CA -0.818 56.897 58.000 -0.474 0.000 0.963 185 F CB 0.888 39.477 39.000 -0.686 0.000 1.217 185 F HN 0.168 nan 8.300 nan 0.000 0.441 186 I N 5.545 125.678 120.570 -0.730 0.000 2.428 186 I HA 0.369 4.539 4.170 -0.000 0.000 0.296 186 I C -0.505 175.081 176.117 -0.886 0.000 0.985 186 I CA -0.393 60.520 61.300 -0.647 0.000 1.260 186 I CB 1.551 39.207 38.000 -0.573 0.000 1.389 186 I HN 0.411 nan 8.210 nan 0.000 0.484 187 K N 3.988 124.035 120.400 -0.589 0.000 2.358 187 K HA 0.603 4.923 4.320 -0.000 0.000 0.260 187 K C -0.490 175.902 176.600 -0.346 0.000 0.956 187 K CA -0.667 55.316 56.287 -0.506 0.000 0.834 187 K CB 1.915 34.219 32.500 -0.325 0.000 1.102 187 K HN 0.790 nan 8.250 nan 0.000 0.431 188 T N -0.820 113.518 114.554 -0.360 0.000 2.930 188 T HA 0.391 4.741 4.350 -0.000 0.000 0.290 188 T C -2.263 172.343 174.700 -0.157 0.000 1.052 188 T CA -2.206 59.740 62.100 -0.257 0.000 1.017 188 T CB 1.787 70.459 68.868 -0.328 0.000 1.137 188 T HN 0.096 nan 8.240 nan 0.000 0.511 189 P HA 0.090 nan 4.420 nan 0.000 0.225 189 P C 0.726 177.998 177.300 -0.046 0.000 1.148 189 P CA 0.545 63.613 63.100 -0.054 0.000 0.779 189 P CB 0.117 31.801 31.700 -0.027 0.000 0.780 190 S N -0.536 115.132 115.700 -0.054 0.000 2.602 190 S HA 0.506 4.976 4.470 -0.000 0.000 0.246 190 S C 0.748 175.309 174.600 -0.065 0.000 1.009 190 S CA 0.238 58.418 58.200 -0.034 0.000 1.052 190 S CB -0.508 62.693 63.200 0.002 0.000 0.778 190 S HN 0.369 nan 8.310 nan 0.000 0.455 191 G N 1.326 110.071 108.800 -0.093 0.000 2.525 191 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.685 191 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.685 191 G C -2.085 172.686 174.900 -0.215 0.000 1.290 191 G CA -1.026 44.011 45.100 -0.104 0.000 0.915 191 G HN 0.263 nan 8.290 nan 0.000 0.548 192 D N -1.121 119.148 120.400 -0.219 0.000 2.350 192 D HA 0.758 5.398 4.640 -0.000 0.000 0.238 192 D C -0.166 175.902 176.300 -0.387 0.000 0.989 192 D CA -0.288 53.429 54.000 -0.471 0.000 0.921 192 D CB 2.056 42.527 40.800 -0.548 0.000 1.297 192 D HN 0.576 nan 8.370 nan 0.000 0.490 193 V N 0.556 120.106 119.914 -0.606 0.000 2.971 193 V HA 0.470 4.590 4.120 -0.000 0.000 0.309 193 V C -1.245 174.637 176.094 -0.353 0.000 1.130 193 V CA -0.896 61.244 62.300 -0.266 0.000 0.964 193 V CB 2.108 33.907 31.823 -0.040 0.000 1.029 193 V HN 0.487 nan 8.190 nan 0.000 0.427 194 W N 1.838 123.189 121.300 0.085 0.000 2.570 194 W HA 0.853 5.513 4.660 0.000 0.000 0.337 194 W C 0.098 176.498 176.519 -0.199 0.000 1.067 194 W CA -0.233 57.163 57.345 0.085 0.000 1.229 194 W CB 1.893 31.506 29.460 0.256 0.000 1.355 194 W HN 0.780 nan 8.180 nan 0.000 0.555 195 A N 1.501 124.353 122.820 0.053 0.000 2.593 195 A HA 0.503 4.823 4.320 -0.000 0.000 0.290 195 A C -0.101 177.467 177.584 -0.028 0.000 1.126 195 A CA -0.779 51.187 52.037 -0.119 0.000 0.695 195 A CB 1.317 20.312 19.000 -0.010 0.000 1.290 195 A HN 0.649 nan 8.150 nan 0.000 0.414 196 N N 0.234 118.900 118.700 -0.056 0.000 2.282 196 N HA 0.127 4.867 4.740 -0.000 0.000 0.185 196 N C -0.745 174.483 175.510 -0.470 0.000 1.099 196 N CA 0.667 53.613 53.050 -0.173 0.000 0.878 196 N CB 0.306 38.710 38.487 -0.138 0.000 0.993 196 N HN 0.629 nan 8.380 nan 0.000 0.481 197 H N -0.440 118.643 119.070 0.020 0.000 3.042 197 H HA 0.334 4.890 4.556 -0.000 0.000 0.345 197 H C -1.075 174.224 175.328 -0.048 0.000 1.052 197 H CA -0.412 55.630 56.048 -0.010 0.000 1.311 197 H CB 2.000 31.762 29.762 0.001 0.000 1.810 197 H HN -0.320 nan 8.280 nan 0.000 0.505 198 V N 3.421 123.347 119.914 0.020 0.000 2.555 198 V HA 0.368 4.488 4.120 -0.000 0.000 0.302 198 V C -0.097 175.893 176.094 -0.172 0.000 1.038 198 V CA -0.787 61.453 62.300 -0.100 0.000 0.887 198 V CB 2.273 33.988 31.823 -0.181 0.000 0.991 198 V HN 0.458 nan 8.190 nan 0.000 0.434 199 V N 5.046 124.848 119.914 -0.187 0.000 2.407 199 V HA 0.388 4.508 4.120 -0.000 0.000 0.291 199 V C -0.182 175.750 176.094 -0.270 0.000 1.018 199 V CA -0.690 61.482 62.300 -0.213 0.000 0.842 199 V CB 1.885 33.644 31.823 -0.107 0.000 0.996 199 V HN 0.600 nan 8.190 nan 0.000 0.426 200 V N 4.450 124.135 119.914 -0.381 0.000 2.389 200 V HA 0.590 4.710 4.120 -0.000 0.000 0.264 200 V C 0.765 176.839 176.094 -0.034 0.000 1.049 200 V CA 0.268 62.389 62.300 -0.300 0.000 0.932 200 V CB 1.115 32.723 31.823 -0.358 0.000 1.011 200 V HN 1.019 nan 8.190 nan 0.000 0.475 201 A N 3.374 126.199 122.820 0.008 0.000 3.176 201 A HA 0.415 4.735 4.320 -0.000 0.000 0.265 201 A C 0.802 178.464 177.584 0.130 0.000 0.936 201 A CA -0.208 51.883 52.037 0.091 0.000 1.033 201 A CB 0.484 19.510 19.000 0.044 0.000 1.158 201 A HN 0.599 nan 8.150 nan 0.000 0.485 202 S N 0.550 116.369 115.700 0.199 0.000 2.679 202 S HA 0.409 4.879 4.470 -0.000 0.000 0.233 202 S C 1.503 176.311 174.600 0.347 0.000 0.951 202 S CA 0.563 58.941 58.200 0.297 0.000 0.973 202 S CB -0.322 63.142 63.200 0.439 0.000 0.778 202 S HN 1.682 nan 8.310 nan 0.000 0.477 203 G N 1.522 110.454 108.800 0.220 0.000 2.614 203 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.303 203 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.303 203 G C 0.907 175.755 174.900 -0.086 0.000 1.270 203 G CA 0.223 45.413 45.100 0.151 0.000 0.988 203 G HN 0.532 nan 8.290 nan 0.000 0.551 204 V N 0.812 120.585 119.914 -0.235 0.000 3.078 204 V HA 0.023 4.143 4.120 -0.000 0.000 0.265 204 V C 1.840 177.689 176.094 -0.407 0.000 1.122 204 V CA 2.357 64.381 62.300 -0.460 0.000 1.141 204 V CB -0.468 30.912 31.823 -0.738 0.000 0.735 204 V HN 0.573 nan 8.190 nan 0.000 0.498 205 W N -0.759 120.588 121.300 0.079 0.000 3.353 205 W HA 0.219 4.879 4.660 -0.000 0.000 0.304 205 W C 2.117 178.647 176.519 0.019 0.000 1.273 205 W CA 0.251 57.663 57.345 0.112 0.000 1.773 205 W CB -0.484 29.041 29.460 0.108 0.000 1.095 205 W HN 0.314 nan 8.180 nan 0.000 0.676 206 S N 0.611 116.319 115.700 0.014 0.000 2.442 206 S HA -0.109 4.361 4.470 -0.000 0.000 0.236 206 S C 2.266 177.078 174.600 0.354 0.000 1.007 206 S CA 1.313 59.602 58.200 0.148 0.000 0.965 206 S CB -0.469 62.675 63.200 -0.093 0.000 0.773 206 S HN 0.428 nan 8.310 nan 0.000 0.504 207 G N 3.110 112.078 108.800 0.280 0.000 2.556 207 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.220 207 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.220 207 G C 1.441 176.518 174.900 0.296 0.000 1.156 207 G CA 1.546 46.914 45.100 0.447 0.000 0.766 207 G HN 0.675 nan 8.290 nan 0.000 0.583 208 M N -1.356 118.293 119.600 0.081 0.000 2.202 208 M HA 0.086 4.566 4.480 -0.000 0.000 0.262 208 M C 2.194 178.445 176.300 -0.083 0.000 1.063 208 M CA 1.675 56.925 55.300 -0.083 0.000 1.097 208 M CB -0.531 31.899 32.600 -0.284 0.000 1.382 208 M HN 0.080 nan 8.290 nan 0.000 0.413 209 F N 0.156 120.210 119.950 0.174 0.000 2.187 209 F HA 0.110 4.636 4.527 -0.000 0.000 0.295 209 F C 1.877 177.791 175.800 0.191 0.000 1.091 209 F CA 1.052 59.119 58.000 0.111 0.000 1.308 209 F CB -1.057 37.988 39.000 0.075 0.000 1.030 209 F HN 0.031 nan 8.300 nan 0.000 0.487 210 F N 0.758 120.940 119.950 0.386 0.000 2.065 210 F HA -0.260 4.267 4.527 -0.000 0.000 0.298 210 F C 2.502 178.366 175.800 0.106 0.000 1.112 210 F CA 1.827 59.926 58.000 0.165 0.000 1.212 210 F CB -0.649 38.348 39.000 -0.005 0.000 0.975 210 F HN -0.172 nan 8.300 nan 0.000 0.476 211 K N 0.485 121.063 120.400 0.297 0.000 2.097 211 K HA -0.196 4.124 4.320 -0.000 0.000 0.206 211 K C 1.974 178.659 176.600 0.141 0.000 1.049 211 K CA 1.456 57.843 56.287 0.167 0.000 0.933 211 K CB -0.427 32.144 32.500 0.118 0.000 0.717 211 K HN 0.298 nan 8.250 nan 0.000 0.442 212 Q N -0.563 119.315 119.800 0.129 0.000 2.167 212 Q HA -0.005 4.335 4.340 -0.000 0.000 0.202 212 Q C 0.995 177.067 176.000 0.120 0.000 0.970 212 Q CA 1.099 56.941 55.803 0.065 0.000 0.855 212 Q CB 0.099 28.788 28.738 -0.080 0.000 0.911 212 Q HN 0.302 nan 8.270 nan 0.000 0.438 213 L N -1.095 120.252 121.223 0.206 0.000 2.685 213 L HA 0.252 4.592 4.340 -0.000 0.000 0.233 213 L C 1.001 178.087 176.870 0.360 0.000 1.173 213 L CA 0.319 55.338 54.840 0.300 0.000 0.961 213 L CB 0.166 42.497 42.059 0.454 0.000 1.217 213 L HN 0.373 nan 8.230 nan 0.000 0.478 214 G N 0.139 109.073 108.800 0.224 0.000 2.199 214 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.254 214 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.254 214 G C 0.295 175.269 174.900 0.122 0.000 0.982 214 G CA -0.077 45.130 45.100 0.178 0.000 0.632 214 G HN 0.243 nan 8.290 nan 0.000 0.529 215 L N -0.056 121.228 121.223 0.102 0.000 2.421 215 L HA 0.446 4.786 4.340 -0.000 0.000 0.263 215 L C 1.207 178.081 176.870 0.008 0.000 1.122 215 L CA -0.413 54.431 54.840 0.006 0.000 0.804 215 L CB 0.833 42.872 42.059 -0.033 0.000 1.150 215 L HN 0.140 nan 8.230 nan 0.000 0.457 216 N N 0.338 118.982 118.700 -0.094 0.000 2.200 216 N HA 0.080 4.820 4.740 -0.000 0.000 0.224 216 N C -0.648 174.715 175.510 -0.245 0.000 1.179 216 N CA -0.373 52.612 53.050 -0.108 0.000 0.877 216 N CB 0.372 38.813 38.487 -0.077 0.000 1.072 216 N HN 0.580 nan 8.380 nan 0.000 0.519 217 N N 1.891 120.300 118.700 -0.485 0.000 2.359 217 N HA 0.040 4.780 4.740 -0.000 0.000 0.261 217 N C -0.347 174.783 175.510 -0.632 0.000 1.267 217 N CA 0.320 52.867 53.050 -0.840 0.000 0.864 217 N CB 0.622 38.006 38.487 -1.839 0.000 1.063 217 N HN 0.189 nan 8.380 nan 0.000 0.474 218 A N 1.973 124.496 122.820 -0.494 0.000 2.311 218 A HA 0.797 5.117 4.320 -0.000 0.000 0.334 218 A C -0.938 176.326 177.584 -0.533 0.000 1.139 218 A CA -0.521 51.332 52.037 -0.306 0.000 0.830 218 A CB 0.614 19.518 19.000 -0.160 0.000 1.234 218 A HN 0.535 nan 8.150 nan 0.000 0.483 219 F N 0.553 120.482 119.950 -0.034 0.000 2.551 219 F HA 0.553 5.080 4.527 -0.000 0.000 0.316 219 F C -0.294 175.466 175.800 -0.067 0.000 1.089 219 F CA -0.697 57.280 58.000 -0.038 0.000 0.915 219 F CB 2.189 41.195 39.000 0.009 0.000 1.186 219 F HN 0.381 nan 8.300 nan 0.000 0.456 220 L N 6.109 127.322 121.223 -0.016 0.000 2.406 220 L HA 0.580 4.920 4.340 -0.000 0.000 0.272 220 L C -2.829 173.859 176.870 -0.303 0.000 0.980 220 L CA -2.113 52.635 54.840 -0.153 0.000 0.831 220 L CB 2.539 44.513 42.059 -0.142 0.000 1.253 220 L HN 0.315 nan 8.230 nan 0.000 0.406 221 P HA 0.176 nan 4.420 nan 0.000 0.280 221 P C -0.957 176.127 177.300 -0.361 0.000 1.244 221 P CA -0.290 62.407 63.100 -0.672 0.000 0.784 221 P CB 1.797 32.700 31.700 -1.328 0.000 0.913 222 V N 4.176 123.992 119.914 -0.164 0.000 2.305 222 V HA 0.217 4.337 4.120 -0.000 0.000 0.275 222 V C 0.769 176.825 176.094 -0.064 0.000 1.020 222 V CA -0.795 61.483 62.300 -0.036 0.000 0.811 222 V CB 0.752 32.719 31.823 0.241 0.000 1.031 222 V HN 0.545 nan 8.190 nan 0.000 0.439 223 K N 2.953 123.297 120.400 -0.092 0.000 2.436 223 K HA 0.421 4.741 4.320 -0.000 0.000 0.275 223 K C 0.377 176.945 176.600 -0.053 0.000 0.999 223 K CA 0.298 56.547 56.287 -0.063 0.000 0.980 223 K CB 0.750 33.223 32.500 -0.046 0.000 0.919 223 K HN 0.828 nan 8.250 nan 0.000 0.484 224 G N 3.565 112.341 108.800 -0.041 0.000 2.666 224 G HA2 0.282 4.242 3.960 -0.000 0.000 0.303 224 G HA3 0.282 4.242 3.960 -0.000 0.000 0.303 224 G C -1.426 173.433 174.900 -0.069 0.000 1.412 224 G CA -0.594 44.472 45.100 -0.057 0.000 0.979 224 G HN 0.659 nan 8.290 nan 0.000 0.507 225 E N 0.635 120.761 120.200 -0.123 0.000 2.179 225 E HA 0.589 4.939 4.350 -0.000 0.000 0.275 225 E C -0.583 175.824 176.600 -0.321 0.000 0.945 225 E CA -0.531 55.755 56.400 -0.191 0.000 0.792 225 E CB 1.988 31.602 29.700 -0.143 0.000 1.125 225 E HN 0.514 nan 8.360 nan 0.000 0.397 226 C N 1.798 120.749 119.300 -0.581 0.000 3.213 226 C HA 0.779 5.239 4.460 -0.000 0.000 0.319 226 C C -1.226 173.198 174.990 -0.943 0.000 1.386 226 C CA -0.861 57.682 59.018 -0.791 0.000 1.494 226 C CB 0.685 27.802 27.740 -1.039 0.000 1.905 226 C HN 0.786 nan 8.230 nan 0.000 0.456 227 L N -0.164 120.593 121.223 -0.778 0.000 2.600 227 L HA 0.983 5.323 4.340 -0.000 0.000 0.257 227 L C -0.466 176.271 176.870 -0.222 0.000 1.048 227 L CA -0.294 54.275 54.840 -0.451 0.000 0.869 227 L CB 1.497 43.452 42.059 -0.172 0.000 1.482 227 L HN 0.831 nan 8.230 nan 0.000 0.408 228 S N -0.233 115.474 115.700 0.011 0.000 2.595 228 S HA 1.001 5.471 4.470 -0.000 0.000 0.281 228 S C -0.555 174.000 174.600 -0.074 0.000 1.117 228 S CA -0.043 58.173 58.200 0.027 0.000 0.873 228 S CB 1.721 64.993 63.200 0.119 0.000 1.108 228 S HN 1.987 nan 8.310 nan 0.000 0.477 229 V N -2.737 117.087 119.914 -0.151 0.000 3.160 229 V HA 0.797 4.917 4.120 -0.000 0.000 0.310 229 V C -1.887 174.051 176.094 -0.260 0.000 1.181 229 V CA -1.413 60.807 62.300 -0.134 0.000 1.047 229 V CB 1.017 32.834 31.823 -0.010 0.000 1.068 229 V HN 1.007 nan 8.190 nan 0.000 0.441 230 W N 1.393 122.717 121.300 0.039 0.000 2.391 230 W HA 0.619 5.279 4.660 0.000 0.000 0.311 230 W C 0.224 176.754 176.519 0.018 0.000 1.087 230 W CA -0.008 57.355 57.345 0.031 0.000 1.209 230 W CB 1.255 30.730 29.460 0.025 0.000 1.273 230 W HN 0.750 nan 8.180 nan 0.000 0.482 231 N N 2.781 121.615 118.700 0.223 0.000 2.801 231 N HA 0.087 4.827 4.740 -0.000 0.000 0.235 231 N C 0.009 175.598 175.510 0.131 0.000 1.069 231 N CA 0.003 53.129 53.050 0.127 0.000 0.946 231 N CB 0.280 38.812 38.487 0.075 0.000 1.212 231 N HN 0.340 nan 8.380 nan 0.000 0.509 232 D N 0.783 121.253 120.400 0.116 0.000 2.350 232 D HA 0.034 4.674 4.640 -0.000 0.000 0.213 232 D C 0.031 176.347 176.300 0.027 0.000 1.031 232 D CA 0.396 54.441 54.000 0.075 0.000 0.861 232 D CB 0.748 41.579 40.800 0.052 0.000 0.926 232 D HN 0.544 nan 8.370 nan 0.000 0.520 233 D N 0.377 120.776 120.400 -0.002 0.000 2.597 233 D HA 0.113 4.753 4.640 -0.000 0.000 0.261 233 D C 1.230 177.470 176.300 -0.100 0.000 1.023 233 D CA 0.077 54.050 54.000 -0.045 0.000 0.927 233 D CB 1.375 42.138 40.800 -0.062 0.000 1.168 233 D HN 0.277 nan 8.370 nan 0.000 0.491 234 I N -0.678 119.791 120.570 -0.168 0.000 2.577 234 I HA 0.520 4.690 4.170 -0.000 0.000 0.305 234 I C -2.768 173.308 176.117 -0.068 0.000 0.986 234 I CA -2.301 58.833 61.300 -0.276 0.000 1.189 234 I CB 1.664 39.243 38.000 -0.702 0.000 1.355 234 I HN -0.356 nan 8.210 nan 0.000 0.476 235 P HA 0.481 nan 4.420 nan 0.000 0.278 235 P C -1.278 176.104 177.300 0.137 0.000 1.238 235 P CA -0.305 62.861 63.100 0.110 0.000 0.794 235 P CB 1.043 32.835 31.700 0.153 0.000 0.955 236 L N 2.369 123.666 121.223 0.123 0.000 2.737 236 L HA 0.303 4.643 4.340 -0.000 0.000 0.261 236 L C 0.163 177.113 176.870 0.134 0.000 0.949 236 L CA 0.440 55.359 54.840 0.131 0.000 0.952 236 L CB 1.170 43.296 42.059 0.112 0.000 1.337 236 L HN 0.285 nan 8.230 nan 0.000 0.430 237 T N 1.566 116.196 114.554 0.127 0.000 2.999 237 T HA 0.277 4.627 4.350 -0.000 0.000 0.247 237 T C 0.448 175.215 174.700 0.111 0.000 1.012 237 T CA 0.077 62.273 62.100 0.160 0.000 1.048 237 T CB 0.301 69.238 68.868 0.115 0.000 1.020 237 T HN 0.262 nan 8.240 nan 0.000 0.478 238 K N 2.560 122.983 120.400 0.039 0.000 2.098 238 K HA 0.460 4.780 4.320 -0.000 0.000 0.261 238 K C -0.246 176.384 176.600 0.050 0.000 0.987 238 K CA -0.169 56.101 56.287 -0.028 0.000 0.916 238 K CB 0.834 33.182 32.500 -0.254 0.000 1.039 238 K HN 0.003 nan 8.250 nan 0.000 0.455 239 T N 2.410 116.997 114.554 0.056 0.000 2.832 239 T HA 0.241 4.591 4.350 -0.000 0.000 0.296 239 T C -0.047 174.776 174.700 0.205 0.000 0.968 239 T CA -0.546 61.624 62.100 0.117 0.000 1.107 239 T CB 0.281 69.225 68.868 0.128 0.000 0.916 239 T HN 0.094 nan 8.240 nan 0.000 0.517 240 L N 4.100 125.461 121.223 0.231 0.000 2.275 240 L HA 0.464 4.804 4.340 -0.000 0.000 0.288 240 L C -0.532 176.537 176.870 0.331 0.000 1.046 240 L CA -0.537 54.472 54.840 0.282 0.000 0.805 240 L CB 0.282 42.475 42.059 0.223 0.000 1.193 240 L HN 0.623 nan 8.230 nan 0.000 0.426 241 Y N 2.907 123.345 120.300 0.231 0.000 2.425 241 Y HA 0.614 5.164 4.550 -0.000 0.000 0.344 241 Y C -0.928 175.145 175.900 0.288 0.000 0.969 241 Y CA -0.701 57.541 58.100 0.236 0.000 1.052 241 Y CB 1.481 40.053 38.460 0.188 0.000 1.215 241 Y HN 0.734 nan 8.280 nan 0.000 0.451 242 H N 4.132 123.162 119.070 -0.068 0.000 3.155 242 H HA 0.211 4.767 4.556 -0.000 0.000 0.328 242 H C -0.978 174.256 175.328 -0.156 0.000 1.059 242 H CA -0.595 55.484 56.048 0.052 0.000 1.378 242 H CB 1.015 30.879 29.762 0.170 0.000 1.998 242 H HN 0.673 nan 8.280 nan 0.000 0.480 243 D N 4.353 124.369 120.400 -0.640 0.000 2.697 243 D HA -0.247 4.393 4.640 -0.000 0.000 0.235 243 D C -0.030 176.091 176.300 -0.298 0.000 1.167 243 D CA 1.990 55.684 54.000 -0.509 0.000 0.656 243 D CB -1.094 39.402 40.800 -0.507 0.000 1.025 243 D HN 0.836 nan 8.370 nan 0.000 0.419 244 H N -4.026 114.879 119.070 -0.275 0.000 3.631 244 H HA -0.243 4.313 4.556 -0.000 0.000 0.202 244 H C 0.476 175.576 175.328 -0.380 0.000 1.029 244 H CA 1.254 57.150 56.048 -0.254 0.000 1.208 244 H CB -2.007 27.724 29.762 -0.053 0.000 1.124 244 H HN 0.432 nan 8.280 nan 0.000 0.329 245 C N 1.044 120.081 119.300 -0.438 0.000 2.358 245 C HA 0.721 5.181 4.460 -0.000 0.000 0.354 245 C C 0.418 175.124 174.990 -0.474 0.000 1.183 245 C CA -0.276 58.447 59.018 -0.492 0.000 2.150 245 C CB 1.002 28.535 27.740 -0.344 0.000 2.361 245 C HN 0.446 nan 8.230 nan 0.000 0.535 246 Y N -1.353 118.827 120.300 -0.200 0.000 2.689 246 Y HA 0.815 5.365 4.550 -0.000 0.000 0.333 246 Y C -1.235 174.639 175.900 -0.043 0.000 1.208 246 Y CA -1.946 56.089 58.100 -0.107 0.000 1.055 246 Y CB 0.675 39.096 38.460 -0.066 0.000 1.304 246 Y HN 0.456 nan 8.280 nan 0.000 0.455 247 I N 2.927 123.645 120.570 0.246 0.000 2.540 247 I HA 0.426 4.596 4.170 -0.000 0.000 0.280 247 I C -1.150 175.041 176.117 0.123 0.000 1.083 247 I CA -0.968 60.422 61.300 0.150 0.000 1.080 247 I CB 1.990 40.046 38.000 0.093 0.000 1.205 247 I HN 0.664 nan 8.210 nan 0.000 0.459 248 V N 6.139 126.087 119.914 0.057 0.000 2.370 248 V HA 0.682 4.802 4.120 -0.000 0.000 0.283 248 V C -2.569 173.436 176.094 -0.148 0.000 1.023 248 V CA -2.062 60.162 62.300 -0.127 0.000 0.857 248 V CB 1.659 33.245 31.823 -0.396 0.000 0.985 248 V HN 0.447 nan 8.190 nan 0.000 0.443 249 P HA 0.375 nan 4.420 nan 0.000 0.287 249 P C -0.678 176.640 177.300 0.030 0.000 1.294 249 P CA -0.190 62.905 63.100 -0.008 0.000 0.776 249 P CB 0.760 32.491 31.700 0.052 0.000 0.889 250 R N 2.791 123.322 120.500 0.052 0.000 2.532 250 R HA 0.258 4.598 4.340 -0.000 0.000 0.272 250 R C 1.353 177.776 176.300 0.207 0.000 1.032 250 R CA -0.723 55.463 56.100 0.143 0.000 1.089 250 R CB 0.899 31.221 30.300 0.038 0.000 1.098 250 R HN 0.420 nan 8.270 nan 0.000 0.526 251 K N 0.476 121.011 120.400 0.225 0.000 2.515 251 K HA -0.082 4.238 4.320 -0.000 0.000 0.196 251 K C 1.628 178.293 176.600 0.109 0.000 1.038 251 K CA 1.302 57.679 56.287 0.150 0.000 0.967 251 K CB 0.105 32.653 32.500 0.080 0.000 0.780 251 K HN 0.557 nan 8.250 nan 0.000 0.483 252 S N -0.869 114.899 115.700 0.112 0.000 2.527 252 S HA 0.095 4.565 4.470 -0.000 0.000 0.222 252 S C 1.479 176.213 174.600 0.224 0.000 0.985 252 S CA 0.396 58.683 58.200 0.145 0.000 0.921 252 S CB 0.330 63.603 63.200 0.122 0.000 0.772 252 S HN 0.397 nan 8.310 nan 0.000 0.529 253 G N 0.941 109.844 108.800 0.172 0.000 2.179 253 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.220 253 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.220 253 G C 0.083 175.077 174.900 0.156 0.000 0.990 253 G CA -0.343 44.886 45.100 0.215 0.000 0.646 253 G HN 0.543 nan 8.290 nan 0.000 0.517 254 R N -0.384 120.098 120.500 -0.031 0.000 2.532 254 R HA 0.732 5.072 4.340 -0.000 0.000 0.272 254 R C -0.013 176.225 176.300 -0.103 0.000 1.032 254 R CA -0.447 55.506 56.100 -0.245 0.000 1.089 254 R CB 0.893 30.929 30.300 -0.439 0.000 1.098 254 R HN 0.193 nan 8.270 nan 0.000 0.526 255 L N 2.036 123.195 121.223 -0.106 0.000 2.333 255 L HA 0.414 4.754 4.340 -0.000 0.000 0.280 255 L C -0.655 176.201 176.870 -0.022 0.000 1.004 255 L CA -1.021 53.796 54.840 -0.039 0.000 0.820 255 L CB 2.021 44.073 42.059 -0.011 0.000 1.247 255 L HN 0.279 nan 8.230 nan 0.000 0.416 256 V N 4.640 124.564 119.914 0.017 0.000 2.383 256 V HA 0.388 4.508 4.120 -0.000 0.000 0.275 256 V C 0.181 176.361 176.094 0.144 0.000 1.036 256 V CA -0.378 61.995 62.300 0.123 0.000 0.889 256 V CB 1.908 33.815 31.823 0.139 0.000 0.985 256 V HN 0.437 nan 8.190 nan 0.000 0.459 257 V N 4.059 124.009 119.914 0.060 0.000 2.919 257 V HA 1.068 5.188 4.120 -0.000 0.000 0.316 257 V C 0.579 176.521 176.094 -0.253 0.000 1.077 257 V CA 0.405 62.669 62.300 -0.059 0.000 0.977 257 V CB 1.527 33.278 31.823 -0.121 0.000 1.039 257 V HN 1.163 nan 8.190 nan 0.000 0.441 258 G N 1.159 109.574 108.800 -0.643 0.000 2.332 258 G HA2 0.595 4.555 3.960 -0.000 0.000 0.265 258 G HA3 0.595 4.555 3.960 -0.000 0.000 0.265 258 G C -0.333 174.020 174.900 -0.911 0.000 1.329 258 G CA -0.121 44.521 45.100 -0.764 0.000 0.949 258 G HN 2.259 nan 8.290 nan 0.000 0.476 259 A N -1.428 121.109 122.820 -0.471 0.000 2.348 259 A HA 0.482 4.802 4.320 -0.000 0.000 0.653 259 A C 0.627 178.089 177.584 -0.203 0.000 0.215 259 A CA 1.802 53.692 52.037 -0.245 0.000 0.165 259 A CB -1.903 17.052 19.000 -0.074 0.000 3.786 259 A HN 2.691 nan 8.150 nan 0.000 0.522 260 T N 1.500 115.960 114.554 -0.155 0.000 2.912 260 T HA 0.777 5.127 4.350 -0.000 0.000 0.280 260 T C 0.365 175.009 174.700 -0.093 0.000 0.989 260 T CA -0.368 61.660 62.100 -0.121 0.000 0.995 260 T CB 1.504 70.306 68.868 -0.109 0.000 1.077 260 T HN 1.590 nan 8.240 nan 0.000 0.531 261 M N 2.025 121.582 119.600 -0.071 0.000 2.007 261 M HA 0.355 4.835 4.480 -0.000 0.000 0.285 261 M C -1.524 174.755 176.300 -0.036 0.000 0.893 261 M CA -0.409 54.864 55.300 -0.046 0.000 0.925 261 M CB 0.769 33.348 32.600 -0.035 0.000 1.568 261 M HN 0.748 nan 8.290 nan 0.000 0.414 262 K N 5.456 125.833 120.400 -0.038 0.000 2.478 262 K HA 0.448 4.768 4.320 -0.000 0.000 0.236 262 K C -2.654 173.914 176.600 -0.053 0.000 1.021 262 K CA -1.541 54.721 56.287 -0.041 0.000 1.010 262 K CB 1.249 33.724 32.500 -0.041 0.000 1.331 262 K HN 0.313 nan 8.250 nan 0.000 0.470 263 P HA -0.002 nan 4.420 nan 0.000 0.268 263 P C 0.737 177.982 177.300 -0.091 0.000 1.204 263 P CA 0.551 63.604 63.100 -0.078 0.000 0.768 263 P CB 0.875 32.533 31.700 -0.070 0.000 0.842 264 G N 1.658 110.366 108.800 -0.153 0.000 2.162 264 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.260 264 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.260 264 G C -0.007 174.841 174.900 -0.086 0.000 0.976 264 G CA -0.033 44.990 45.100 -0.128 0.000 0.655 264 G HN 0.634 nan 8.290 nan 0.000 0.533 265 D N -0.608 119.720 120.400 -0.119 0.000 2.317 265 D HA 0.417 5.057 4.640 -0.000 0.000 0.234 265 D C 0.675 176.960 176.300 -0.024 0.000 1.112 265 D CA -0.830 53.166 54.000 -0.008 0.000 0.840 265 D CB 0.354 41.152 40.800 -0.004 0.000 1.078 265 D HN 0.269 nan 8.370 nan 0.000 0.486 266 W N 2.266 123.584 121.300 0.030 0.000 3.290 266 W HA 0.057 4.717 4.660 -0.000 0.000 0.287 266 W C 1.084 177.654 176.519 0.086 0.000 1.288 266 W CA -0.361 57.014 57.345 0.051 0.000 1.725 266 W CB 0.085 29.583 29.460 0.063 0.000 1.103 266 W HN 0.294 nan 8.180 nan 0.000 0.670 267 S N 0.263 116.116 115.700 0.254 0.000 2.564 267 S HA 0.151 4.621 4.470 -0.000 0.000 0.278 267 S C 0.448 175.153 174.600 0.174 0.000 1.333 267 S CA -0.367 57.950 58.200 0.195 0.000 1.048 267 S CB 1.237 64.518 63.200 0.134 0.000 0.900 267 S HN 0.348 nan 8.310 nan 0.000 0.505 268 E N 0.876 121.187 120.200 0.185 0.000 2.499 268 E HA 0.137 4.487 4.350 -0.000 0.000 0.199 268 E C -0.233 176.469 176.600 0.171 0.000 1.016 268 E CA -0.173 56.336 56.400 0.183 0.000 0.933 268 E CB 0.543 30.375 29.700 0.219 0.000 1.050 268 E HN 0.856 nan 8.360 nan 0.000 0.462 269 T N -1.398 113.246 114.554 0.150 0.000 2.876 269 T HA 0.461 4.811 4.350 -0.000 0.000 0.289 269 T C -2.874 171.898 174.700 0.120 0.000 1.014 269 T CA -2.712 59.489 62.100 0.169 0.000 0.986 269 T CB 2.006 70.977 68.868 0.171 0.000 1.021 269 T HN -0.286 nan 8.240 nan 0.000 0.458 270 P HA 0.242 nan 4.420 nan 0.000 0.269 270 P C -0.613 176.666 177.300 -0.036 0.000 1.209 270 P CA -0.108 63.005 63.100 0.022 0.000 0.776 270 P CB 0.406 32.115 31.700 0.015 0.000 0.876 271 D N 1.716 122.081 120.400 -0.057 0.000 2.326 271 D HA 0.110 4.750 4.640 -0.000 0.000 0.248 271 D C 1.047 177.283 176.300 -0.107 0.000 1.001 271 D CA -0.779 53.179 54.000 -0.071 0.000 0.961 271 D CB 0.553 41.329 40.800 -0.040 0.000 1.183 271 D HN 0.201 nan 8.370 nan 0.000 0.502 272 L N 0.762 121.921 121.223 -0.108 0.000 2.042 272 L HA -0.067 4.273 4.340 -0.000 0.000 0.210 272 L C 2.156 178.969 176.870 -0.096 0.000 1.076 272 L CA 2.328 57.099 54.840 -0.116 0.000 0.749 272 L CB -0.672 41.330 42.059 -0.096 0.000 0.893 272 L HN 0.652 nan 8.230 nan 0.000 0.432 273 G N -1.142 107.613 108.800 -0.075 0.000 2.418 273 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.217 273 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.217 273 G C 1.447 176.300 174.900 -0.078 0.000 1.158 273 G CA 0.602 45.661 45.100 -0.068 0.000 0.771 273 G HN 0.569 nan 8.290 nan 0.000 0.545 274 G N 0.737 109.488 108.800 -0.083 0.000 2.418 274 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.217 274 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.217 274 G C 1.800 176.630 174.900 -0.117 0.000 1.158 274 G CA 0.660 45.703 45.100 -0.095 0.000 0.771 274 G HN 0.420 nan 8.290 nan 0.000 0.545 275 L N 0.040 121.188 121.223 -0.126 0.000 2.093 275 L HA -0.010 4.330 4.340 -0.000 0.000 0.208 275 L C 2.754 179.553 176.870 -0.120 0.000 1.085 275 L CA 1.318 56.074 54.840 -0.139 0.000 0.755 275 L CB -0.345 41.617 42.059 -0.162 0.000 0.904 275 L HN 0.344 nan 8.230 nan 0.000 0.435 276 E N -0.172 119.965 120.200 -0.104 0.000 2.077 276 E HA -0.265 4.085 4.350 -0.000 0.000 0.193 276 E C 2.315 178.862 176.600 -0.088 0.000 0.989 276 E CA 1.503 57.851 56.400 -0.087 0.000 0.800 276 E CB 0.051 29.707 29.700 -0.074 0.000 0.746 276 E HN 0.327 nan 8.360 nan 0.000 0.452 277 S N -0.379 115.264 115.700 -0.094 0.000 2.359 277 S HA -0.135 4.335 4.470 -0.000 0.000 0.224 277 S C 2.064 176.594 174.600 -0.117 0.000 1.035 277 S CA 1.431 59.572 58.200 -0.097 0.000 1.018 277 S CB -0.265 62.878 63.200 -0.095 0.000 0.876 277 S HN 0.234 nan 8.310 nan 0.000 0.448 278 V N 2.316 122.147 119.914 -0.138 0.000 2.343 278 V HA -0.187 3.932 4.120 -0.000 0.000 0.247 278 V C 2.525 178.532 176.094 -0.144 0.000 1.051 278 V CA 2.211 64.409 62.300 -0.169 0.000 1.036 278 V CB -0.698 31.002 31.823 -0.206 0.000 0.654 278 V HN 0.541 nan 8.190 nan 0.000 0.451 279 M N -0.347 119.183 119.600 -0.118 0.000 2.080 279 M HA -0.265 4.215 4.480 -0.000 0.000 0.260 279 M C 2.342 178.593 176.300 -0.081 0.000 1.068 279 M CA 2.163 57.408 55.300 -0.090 0.000 1.109 279 M CB -0.632 31.925 32.600 -0.072 0.000 1.342 279 M HN 0.191 nan 8.290 nan 0.000 0.405 280 K N 0.709 121.060 120.400 -0.082 0.000 2.032 280 K HA -0.248 4.072 4.320 -0.000 0.000 0.209 280 K C 2.071 178.617 176.600 -0.090 0.000 1.048 280 K CA 1.733 57.975 56.287 -0.076 0.000 0.927 280 K CB -0.010 32.445 32.500 -0.074 0.000 0.712 280 K HN -0.057 nan 8.250 nan 0.000 0.441 281 K N 0.675 121.009 120.400 -0.110 0.000 1.985 281 K HA -0.079 4.241 4.320 -0.000 0.000 0.210 281 K C 1.800 178.332 176.600 -0.114 0.000 1.047 281 K CA 1.811 58.022 56.287 -0.126 0.000 0.932 281 K CB -0.734 31.678 32.500 -0.147 0.000 0.716 281 K HN 0.222 nan 8.250 nan 0.000 0.439 282 A N 0.949 123.704 122.820 -0.108 0.000 1.927 282 A HA -0.270 4.050 4.320 -0.000 0.000 0.220 282 A C 2.056 179.618 177.584 -0.035 0.000 1.185 282 A CA 2.299 54.292 52.037 -0.074 0.000 0.639 282 A CB -0.616 18.336 19.000 -0.079 0.000 0.820 282 A HN 0.449 nan 8.150 nan 0.000 0.451 283 K N -0.899 119.477 120.400 -0.040 0.000 2.152 283 K HA -0.135 4.185 4.320 -0.000 0.000 0.206 283 K C 2.231 178.827 176.600 -0.007 0.000 1.048 283 K CA 1.781 58.058 56.287 -0.017 0.000 0.933 283 K CB -0.339 32.148 32.500 -0.023 0.000 0.721 283 K HN 0.793 nan 8.250 nan 0.000 0.447 284 T N -1.239 113.285 114.554 -0.050 0.000 2.951 284 T HA -0.073 4.277 4.350 -0.000 0.000 0.268 284 T C 1.832 176.546 174.700 0.024 0.000 1.073 284 T CA 0.918 62.974 62.100 -0.073 0.000 1.134 284 T CB -0.055 68.664 68.868 -0.248 0.000 0.884 284 T HN 0.073 nan 8.240 nan 0.000 0.479 285 M N -0.249 119.378 119.600 0.045 0.000 2.357 285 M HA 0.381 4.861 4.480 -0.000 0.000 0.266 285 M C 0.267 176.663 176.300 0.159 0.000 1.095 285 M CA 0.528 55.940 55.300 0.188 0.000 1.156 285 M CB 0.361 33.044 32.600 0.138 0.000 1.365 285 M HN 0.188 nan 8.290 nan 0.000 0.447 286 L N 0.295 121.579 121.223 0.101 0.000 2.489 286 L HA 0.375 4.715 4.340 -0.000 0.000 0.257 286 L C -2.312 174.605 176.870 0.078 0.000 1.215 286 L CA -1.767 53.135 54.840 0.102 0.000 0.915 286 L CB 0.789 42.902 42.059 0.091 0.000 1.146 286 L HN -0.197 nan 8.230 nan 0.000 0.494 287 P HA -0.171 nan 4.420 nan 0.000 0.219 287 P C -1.465 175.867 177.300 0.054 0.000 1.158 287 P CA 1.898 65.039 63.100 0.068 0.000 0.895 287 P CB -0.628 31.122 31.700 0.083 0.000 0.792 288 P HA -0.104 nan 4.420 nan 0.000 0.221 288 P C 1.544 178.846 177.300 0.004 0.000 1.145 288 P CA 0.911 64.022 63.100 0.018 0.000 0.795 288 P CB -0.560 31.118 31.700 -0.037 0.000 0.775 289 I N -0.231 120.347 120.570 0.014 0.000 2.657 289 I HA -0.286 3.884 4.170 -0.000 0.000 0.261 289 I C 2.238 178.361 176.117 0.010 0.000 1.212 289 I CA 1.255 62.561 61.300 0.010 0.000 1.453 289 I CB -0.162 37.844 38.000 0.010 0.000 1.092 289 I HN 0.009 nan 8.210 nan 0.000 0.452 290 Q N 0.641 120.447 119.800 0.010 0.000 2.226 290 Q HA -0.202 4.138 4.340 -0.000 0.000 0.204 290 Q C 1.045 177.053 176.000 0.013 0.000 0.975 290 Q CA 1.415 57.224 55.803 0.009 0.000 0.866 290 Q CB 0.085 28.829 28.738 0.010 0.000 0.915 290 Q HN 0.533 nan 8.270 nan 0.000 0.440 291 N N -0.461 118.247 118.700 0.014 0.000 2.230 291 N HA 0.135 4.875 4.740 -0.000 0.000 0.202 291 N C -0.332 175.195 175.510 0.029 0.000 1.119 291 N CA 0.214 53.275 53.050 0.018 0.000 0.851 291 N CB 0.360 38.854 38.487 0.011 0.000 0.990 291 N HN 0.285 nan 8.380 nan 0.000 0.497 292 M N 0.850 120.472 119.600 0.036 0.000 2.250 292 M HA 0.183 4.663 4.480 -0.000 0.000 0.344 292 M C 0.411 176.765 176.300 0.090 0.000 1.150 292 M CA -0.280 55.059 55.300 0.065 0.000 1.147 292 M CB 0.990 33.627 32.600 0.060 0.000 1.498 292 M HN -0.347 nan 8.290 nan 0.000 0.461 293 K N 2.144 122.630 120.400 0.145 0.000 2.368 293 K HA 0.252 4.572 4.320 -0.000 0.000 0.282 293 K C -0.756 175.968 176.600 0.206 0.000 1.035 293 K CA -0.240 56.153 56.287 0.177 0.000 0.973 293 K CB 0.464 33.093 32.500 0.215 0.000 0.957 293 K HN 0.448 nan 8.250 nan 0.000 0.474 294 V N 3.341 123.348 119.914 0.154 0.000 2.637 294 V HA -0.084 4.036 4.120 -0.000 0.000 0.296 294 V C 1.359 177.563 176.094 0.183 0.000 1.046 294 V CA 0.263 62.643 62.300 0.133 0.000 1.066 294 V CB 0.958 32.854 31.823 0.122 0.000 0.968 294 V HN 0.772 nan 8.190 nan 0.000 0.483 295 D N 3.749 124.210 120.400 0.102 0.000 2.648 295 D HA 0.176 4.816 4.640 -0.000 0.000 0.261 295 D C 0.813 177.173 176.300 0.100 0.000 1.261 295 D CA 0.762 54.822 54.000 0.100 0.000 1.011 295 D CB 0.626 41.288 40.800 -0.230 0.000 1.092 295 D HN 0.547 nan 8.370 nan 0.000 0.417 296 R N -1.266 119.286 120.500 0.086 0.000 2.855 296 R HA 0.517 4.857 4.340 -0.000 0.000 0.266 296 R C -1.153 175.248 176.300 0.168 0.000 1.034 296 R CA -0.845 55.280 56.100 0.042 0.000 0.944 296 R CB 1.891 32.209 30.300 0.030 0.000 1.219 296 R HN 0.197 nan 8.270 nan 0.000 0.474 297 F N -0.946 119.145 119.950 0.234 0.000 2.588 297 F HA 0.825 5.352 4.527 -0.000 0.000 0.310 297 F C -1.120 174.820 175.800 0.233 0.000 1.082 297 F CA -1.111 56.911 58.000 0.037 0.000 0.929 297 F CB 1.081 40.056 39.000 -0.042 0.000 1.254 297 F HN 0.761 nan 8.300 nan 0.000 0.455 298 W N 1.349 122.737 121.300 0.145 0.000 2.799 298 W HA 0.904 5.564 4.660 -0.000 0.000 0.416 298 W C -1.983 174.590 176.519 0.091 0.000 1.108 298 W CA -1.409 55.984 57.345 0.081 0.000 1.169 298 W CB 0.762 30.203 29.460 -0.031 0.000 1.471 298 W HN 1.038 nan 8.180 nan 0.000 0.586 299 A N 0.460 123.452 122.820 0.287 0.000 2.602 299 A HA 0.971 5.291 4.320 -0.000 0.000 0.290 299 A C -0.722 177.017 177.584 0.258 0.000 1.114 299 A CA -0.374 51.754 52.037 0.152 0.000 0.683 299 A CB 1.131 20.184 19.000 0.089 0.000 1.281 299 A HN 2.082 nan 8.150 nan 0.000 0.416 300 G N -0.824 108.076 108.800 0.166 0.000 2.677 300 G HA2 0.578 4.538 3.960 -0.000 0.000 0.291 300 G HA3 0.578 4.538 3.960 -0.000 0.000 0.291 300 G C -1.639 173.305 174.900 0.072 0.000 1.435 300 G CA -0.655 44.541 45.100 0.160 0.000 0.826 300 G HN 0.782 nan 8.290 nan 0.000 0.491 301 L N 1.816 123.069 121.223 0.050 0.000 2.283 301 L HA 0.432 4.772 4.340 -0.000 0.000 0.281 301 L C 0.605 177.417 176.870 -0.097 0.000 1.033 301 L CA -0.759 54.033 54.840 -0.080 0.000 0.848 301 L CB 0.953 42.897 42.059 -0.191 0.000 1.226 301 L HN 0.355 nan 8.230 nan 0.000 0.429 302 R N 4.280 124.736 120.500 -0.073 0.000 2.489 302 R HA 0.149 4.489 4.340 -0.000 0.000 0.287 302 R C -2.202 174.111 176.300 0.021 0.000 1.053 302 R CA -1.420 54.659 56.100 -0.035 0.000 1.036 302 R CB 0.194 30.408 30.300 -0.144 0.000 0.966 302 R HN 0.322 nan 8.270 nan 0.000 0.432 303 P HA 0.071 nan 4.420 nan 0.000 0.274 303 P C -0.354 177.082 177.300 0.226 0.000 1.470 303 P CA -0.184 62.978 63.100 0.103 0.000 1.001 303 P CB 0.986 32.764 31.700 0.129 0.000 1.332 304 G N 3.109 111.976 108.800 0.112 0.000 2.372 304 G HA2 0.508 4.468 3.960 -0.000 0.000 0.283 304 G HA3 0.508 4.468 3.960 -0.000 0.000 0.283 304 G C 0.101 174.898 174.900 -0.173 0.000 1.177 304 G CA -0.195 44.866 45.100 -0.065 0.000 0.842 304 G HN 0.476 nan 8.290 nan 0.000 0.503 305 T N -1.043 113.324 114.554 -0.313 0.000 2.949 305 T HA 0.374 4.724 4.350 -0.000 0.000 0.287 305 T C 1.524 176.007 174.700 -0.361 0.000 1.034 305 T CA -0.554 61.293 62.100 -0.422 0.000 1.018 305 T CB 1.912 70.412 68.868 -0.614 0.000 1.135 305 T HN 0.614 nan 8.240 nan 0.000 0.532 306 K N 0.537 120.759 120.400 -0.297 0.000 2.127 306 K HA -0.211 4.109 4.320 -0.000 0.000 0.208 306 K C 0.684 177.142 176.600 -0.236 0.000 1.047 306 K CA 2.304 58.454 56.287 -0.227 0.000 0.927 306 K CB -0.600 31.803 32.500 -0.162 0.000 0.716 306 K HN 0.728 nan 8.250 nan 0.000 0.450 307 D N -1.383 118.856 120.400 -0.269 0.000 2.440 307 D HA 0.155 4.795 4.640 -0.000 0.000 0.216 307 D C 0.864 176.972 176.300 -0.320 0.000 1.150 307 D CA 0.156 54.005 54.000 -0.252 0.000 0.832 307 D CB 0.503 41.187 40.800 -0.193 0.000 0.992 307 D HN 0.394 nan 8.370 nan 0.000 0.502 308 G N 0.477 109.041 108.800 -0.395 0.000 2.179 308 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.257 308 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.257 308 G C -0.061 174.648 174.900 -0.318 0.000 1.010 308 G CA 0.238 45.077 45.100 -0.435 0.000 0.736 308 G HN 0.336 nan 8.290 nan 0.000 0.513 309 K N -0.062 120.117 120.400 -0.368 0.000 2.318 309 K HA 0.539 4.859 4.320 -0.000 0.000 0.249 309 K C -2.674 173.707 176.600 -0.366 0.000 0.942 309 K CA -2.175 53.911 56.287 -0.335 0.000 0.808 309 K CB 2.346 34.617 32.500 -0.382 0.000 1.189 309 K HN -0.038 nan 8.250 nan 0.000 0.428 310 P HA 0.122 nan 4.420 nan 0.000 0.272 310 P C -0.903 176.258 177.300 -0.232 0.000 1.230 310 P CA -0.103 62.778 63.100 -0.366 0.000 0.788 310 P CB 0.230 31.465 31.700 -0.774 0.000 0.949 311 Y N 1.430 121.780 120.300 0.083 0.000 2.491 311 Y HA 0.434 4.984 4.550 0.000 0.000 0.334 311 Y C 0.230 176.263 175.900 0.223 0.000 0.969 311 Y CA -0.185 58.028 58.100 0.189 0.000 1.241 311 Y CB 0.186 38.804 38.460 0.263 0.000 1.105 311 Y HN 0.112 nan 8.280 nan 0.000 0.503 312 I N 3.430 124.176 120.570 0.294 0.000 2.420 312 I HA 0.770 4.940 4.170 -0.000 0.000 0.282 312 I C 0.408 176.685 176.117 0.266 0.000 1.019 312 I CA -0.347 61.074 61.300 0.202 0.000 1.130 312 I CB 1.296 39.239 38.000 -0.096 0.000 1.262 312 I HN 0.705 nan 8.210 nan 0.000 0.454 313 G N 5.090 114.062 108.800 0.287 0.000 2.343 313 G HA2 0.202 4.162 3.960 -0.000 0.000 0.289 313 G HA3 0.202 4.162 3.960 -0.000 0.000 0.289 313 G C -1.319 173.746 174.900 0.275 0.000 1.295 313 G CA -1.145 44.105 45.100 0.251 0.000 0.869 313 G HN 0.447 nan 8.290 nan 0.000 0.522 314 R N -0.102 120.536 120.500 0.230 0.000 2.615 314 R HA 0.356 4.696 4.340 -0.000 0.000 0.270 314 R C 0.087 176.590 176.300 0.340 0.000 1.081 314 R CA -0.760 55.483 56.100 0.238 0.000 1.154 314 R CB 0.440 30.850 30.300 0.183 0.000 1.063 314 R HN 0.575 nan 8.270 nan 0.000 0.519 315 H N 2.947 122.170 119.070 0.254 0.000 2.848 315 H HA 0.045 4.601 4.556 -0.000 0.000 0.317 315 H C -1.733 173.703 175.328 0.180 0.000 1.046 315 H CA -2.150 54.084 56.048 0.310 0.000 1.470 315 H CB 1.245 31.167 29.762 0.266 0.000 1.483 315 H HN 0.321 nan 8.280 nan 0.000 0.548 316 P HA -0.166 nan 4.420 nan 0.000 0.218 316 P C -0.045 177.418 177.300 0.271 0.000 1.150 316 P CA 1.693 64.945 63.100 0.252 0.000 0.841 316 P CB 0.292 32.080 31.700 0.148 0.000 0.784 317 E N -1.490 118.951 120.200 0.401 0.000 2.736 317 E HA 0.161 4.511 4.350 -0.000 0.000 0.208 317 E C -0.448 176.140 176.600 -0.020 0.000 0.996 317 E CA -0.060 56.425 56.400 0.141 0.000 1.104 317 E CB 0.209 29.976 29.700 0.112 0.000 1.111 317 E HN 0.043 nan 8.360 nan 0.000 0.455 318 D N 0.343 120.759 120.400 0.027 0.000 2.227 318 D HA -0.066 4.574 4.640 -0.000 0.000 0.176 318 D C 0.375 176.718 176.300 0.072 0.000 1.228 318 D CA -0.020 53.964 54.000 -0.027 0.000 1.043 318 D CB 0.296 40.974 40.800 -0.204 0.000 1.758 318 D HN 0.035 nan 8.370 nan 0.000 0.544 319 S N 2.326 118.079 115.700 0.088 0.000 2.603 319 S HA -0.004 4.466 4.470 -0.000 0.000 0.229 319 S C 1.431 176.120 174.600 0.149 0.000 0.972 319 S CA 0.204 58.478 58.200 0.123 0.000 0.935 319 S CB 0.008 63.278 63.200 0.117 0.000 0.769 319 S HN 0.448 nan 8.310 nan 0.000 0.536 320 R N 0.215 120.775 120.500 0.099 0.000 2.210 320 R HA 0.368 4.708 4.340 -0.000 0.000 0.203 320 R C 0.061 176.422 176.300 0.102 0.000 1.010 320 R CA 0.462 56.623 56.100 0.102 0.000 1.008 320 R CB -0.008 30.270 30.300 -0.036 0.000 0.923 320 R HN 0.450 nan 8.270 nan 0.000 0.469 321 I N 1.929 122.519 120.570 0.035 0.000 2.354 321 I HA 0.239 4.409 4.170 -0.000 0.000 0.292 321 I C -0.856 175.185 176.117 -0.127 0.000 0.989 321 I CA -0.772 60.475 61.300 -0.088 0.000 1.188 321 I CB 1.402 39.349 38.000 -0.089 0.000 1.342 321 I HN -0.148 nan 8.210 nan 0.000 0.457 322 L N 6.355 127.409 121.223 -0.281 0.000 2.323 322 L HA 0.627 4.967 4.340 -0.000 0.000 0.265 322 L C -0.836 175.725 176.870 -0.516 0.000 1.012 322 L CA -0.307 54.410 54.840 -0.205 0.000 0.820 322 L CB 1.545 43.578 42.059 -0.043 0.000 1.334 322 L HN 0.274 nan 8.230 nan 0.000 0.427 323 F N 0.101 120.067 119.950 0.027 0.000 2.577 323 F HA 0.780 5.307 4.527 -0.000 0.000 0.318 323 F C 0.032 175.927 175.800 0.158 0.000 1.065 323 F CA -0.700 57.326 58.000 0.044 0.000 0.929 323 F CB 2.237 41.266 39.000 0.047 0.000 1.237 323 F HN 0.379 nan 8.300 nan 0.000 0.468 324 A N 1.841 124.892 122.820 0.384 0.000 3.399 324 A HA 0.776 5.096 4.320 -0.000 0.000 0.262 324 A C -1.157 176.691 177.584 0.440 0.000 1.145 324 A CA -0.075 52.172 52.037 0.350 0.000 0.916 324 A CB -0.047 19.090 19.000 0.229 0.000 1.360 324 A HN 1.037 nan 8.150 nan 0.000 0.628 325 A N -0.675 122.457 122.820 0.520 0.000 2.556 325 A HA 0.889 5.209 4.320 -0.000 0.000 0.294 325 A C 0.692 178.622 177.584 0.576 0.000 1.091 325 A CA -0.174 52.175 52.037 0.520 0.000 0.704 325 A CB 1.004 20.229 19.000 0.375 0.000 1.300 325 A HN 2.256 nan 8.150 nan 0.000 0.406 326 G N 0.430 109.556 108.800 0.545 0.000 2.167 326 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.194 326 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.194 326 G C -0.409 174.595 174.900 0.173 0.000 1.027 326 G CA 0.219 45.575 45.100 0.427 0.000 0.717 326 G HN 1.219 nan 8.290 nan 0.000 0.501 327 H N 0.087 119.246 119.070 0.149 0.000 3.014 327 H HA 0.434 4.990 4.556 -0.000 0.000 0.266 327 H C 1.112 176.527 175.328 0.146 0.000 1.455 327 H CA -0.517 55.598 56.048 0.112 0.000 1.402 327 H CB 0.051 29.863 29.762 0.083 0.000 1.626 327 H HN 0.242 nan 8.280 nan 0.000 0.520 328 F N 2.649 122.632 119.950 0.055 0.000 2.025 328 F HA -0.282 4.245 4.527 -0.000 0.000 0.297 328 F C 1.464 177.282 175.800 0.030 0.000 1.171 328 F CA 1.974 59.979 58.000 0.008 0.000 1.204 328 F CB 0.231 39.197 39.000 -0.056 0.000 0.948 328 F HN 0.365 nan 8.300 nan 0.000 0.512 329 R N -0.262 120.135 120.500 -0.173 0.000 2.508 329 R HA 0.132 4.472 4.340 -0.000 0.000 0.300 329 R C 0.043 176.330 176.300 -0.023 0.000 0.970 329 R CA 0.597 56.553 56.100 -0.241 0.000 1.102 329 R CB -0.157 29.974 30.300 -0.282 0.000 1.246 329 R HN 0.443 nan 8.270 nan 0.000 0.539 330 N N -1.205 117.539 118.700 0.074 0.000 2.299 330 N HA 0.042 4.782 4.740 -0.000 0.000 0.246 330 N C 1.084 176.672 175.510 0.130 0.000 1.254 330 N CA -0.073 53.040 53.050 0.105 0.000 0.879 330 N CB 0.420 38.990 38.487 0.139 0.000 1.214 330 N HN 0.022 nan 8.380 nan 0.000 0.510 331 G N 1.187 110.048 108.800 0.102 0.000 2.469 331 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.219 331 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.219 331 G C 1.189 176.077 174.900 -0.019 0.000 1.150 331 G CA 0.922 46.014 45.100 -0.015 0.000 0.763 331 G HN 0.251 nan 8.290 nan 0.000 0.561 332 I N 0.642 121.233 120.570 0.035 0.000 2.163 332 I HA -0.054 4.116 4.170 -0.000 0.000 0.240 332 I C 2.657 178.878 176.117 0.174 0.000 1.081 332 I CA 0.592 61.943 61.300 0.085 0.000 1.353 332 I CB -1.504 36.522 38.000 0.043 0.000 1.054 332 I HN 0.187 nan 8.210 nan 0.000 0.407 333 L N 0.867 122.159 121.223 0.115 0.000 1.990 333 L HA -0.199 4.141 4.340 -0.000 0.000 0.213 333 L C 2.017 178.987 176.870 0.166 0.000 1.072 333 L CA 1.985 56.917 54.840 0.153 0.000 0.755 333 L CB -0.715 41.379 42.059 0.059 0.000 0.889 333 L HN 0.119 nan 8.230 nan 0.000 0.432 334 L N 0.040 121.313 121.223 0.085 0.000 2.610 334 L HA 0.141 4.481 4.340 -0.000 0.000 0.232 334 L C 2.387 179.242 176.870 -0.026 0.000 1.149 334 L CA 1.137 55.983 54.840 0.009 0.000 0.872 334 L CB -1.688 40.493 42.059 0.203 0.000 0.992 334 L HN 0.386 nan 8.230 nan 0.000 0.447 335 A N 0.669 123.492 122.820 0.004 0.000 1.865 335 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 335 A C 0.033 177.596 177.584 -0.034 0.000 1.191 335 A CA 1.736 53.763 52.037 -0.016 0.000 0.623 335 A CB -1.702 17.357 19.000 0.098 0.000 0.826 335 A HN 0.324 nan 8.150 nan 0.000 0.444 336 P HA -0.095 nan 4.420 nan 0.000 0.215 336 P C 1.781 178.937 177.300 -0.240 0.000 1.157 336 P CA 2.006 65.043 63.100 -0.106 0.000 0.863 336 P CB -0.145 31.347 31.700 -0.347 0.000 0.787 337 A N -1.033 121.555 122.820 -0.387 0.000 1.930 337 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 337 A C 2.191 179.733 177.584 -0.071 0.000 1.175 337 A CA 2.283 54.035 52.037 -0.474 0.000 0.627 337 A CB -1.868 16.401 19.000 -1.218 0.000 0.815 337 A HN 0.159 nan 8.150 nan 0.000 0.443 338 T N -0.358 114.214 114.554 0.030 0.000 2.777 338 T HA -0.005 4.345 4.350 -0.000 0.000 0.266 338 T C 1.955 176.715 174.700 0.099 0.000 1.040 338 T CA 1.317 63.535 62.100 0.196 0.000 1.141 338 T CB -0.516 68.488 68.868 0.228 0.000 0.868 338 T HN 0.558 nan 8.240 nan 0.000 0.444 339 G N 1.023 109.843 108.800 0.033 0.000 2.402 339 G HA2 0.023 3.983 3.960 -0.000 0.000 0.216 339 G HA3 0.023 3.983 3.960 -0.000 0.000 0.216 339 G C 1.811 176.659 174.900 -0.088 0.000 1.162 339 G CA 0.784 45.935 45.100 0.086 0.000 0.777 339 G HN 0.563 nan 8.290 nan 0.000 0.539 340 A N 0.320 122.920 122.820 -0.367 0.000 1.930 340 A HA 0.123 4.443 4.320 -0.000 0.000 0.217 340 A C 2.318 179.869 177.584 -0.055 0.000 1.175 340 A CA 1.540 53.346 52.037 -0.384 0.000 0.627 340 A CB -0.404 18.382 19.000 -0.356 0.000 0.815 340 A HN 0.380 nan 8.150 nan 0.000 0.443 341 L N -0.015 121.257 121.223 0.080 0.000 1.994 341 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 341 L C 2.150 179.087 176.870 0.112 0.000 1.071 341 L CA 1.702 56.650 54.840 0.180 0.000 0.745 341 L CB -0.465 41.778 42.059 0.307 0.000 0.892 341 L HN 0.326 nan 8.230 nan 0.000 0.431 342 I N -1.044 119.580 120.570 0.089 0.000 2.226 342 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 342 I C 2.714 178.840 176.117 0.016 0.000 1.100 342 I CA 1.635 62.969 61.300 0.058 0.000 1.374 342 I CB -1.447 36.586 38.000 0.055 0.000 1.057 342 I HN 0.384 nan 8.210 nan 0.000 0.413 343 S N 0.710 116.420 115.700 0.016 0.000 2.356 343 S HA -0.199 4.271 4.470 -0.000 0.000 0.223 343 S C 1.680 176.271 174.600 -0.015 0.000 1.032 343 S CA 1.723 59.924 58.200 0.002 0.000 1.005 343 S CB -0.155 63.069 63.200 0.039 0.000 0.867 343 S HN 0.374 nan 8.310 nan 0.000 0.449 344 D N 1.179 121.580 120.400 0.002 0.000 2.144 344 D HA -0.050 4.590 4.640 -0.000 0.000 0.199 344 D C 1.986 178.293 176.300 0.011 0.000 0.984 344 D CA 0.827 54.835 54.000 0.013 0.000 0.834 344 D CB -0.405 40.417 40.800 0.038 0.000 0.955 344 D HN 0.388 nan 8.370 nan 0.000 0.465 345 L N 0.421 121.656 121.223 0.019 0.000 2.046 345 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 345 L C 2.507 179.351 176.870 -0.043 0.000 1.077 345 L CA 0.719 55.570 54.840 0.018 0.000 0.747 345 L CB -0.232 41.855 42.059 0.046 0.000 0.896 345 L HN 0.014 nan 8.230 nan 0.000 0.432 346 I N -0.815 119.683 120.570 -0.121 0.000 2.394 346 I HA -0.267 3.903 4.170 -0.000 0.000 0.251 346 I C 2.095 178.086 176.117 -0.210 0.000 1.136 346 I CA 0.934 62.038 61.300 -0.327 0.000 1.425 346 I CB -0.098 37.659 38.000 -0.404 0.000 1.079 346 I HN 0.297 nan 8.210 nan 0.000 0.425 347 M N 0.096 119.643 119.600 -0.088 0.000 2.618 347 M HA 0.024 4.504 4.480 -0.000 0.000 0.240 347 M C 0.111 176.412 176.300 0.001 0.000 1.123 347 M CA 0.476 55.759 55.300 -0.028 0.000 1.060 347 M CB -1.504 31.090 32.600 -0.010 0.000 1.535 347 M HN 0.169 nan 8.290 nan 0.000 0.507 348 N N 1.465 120.164 118.700 -0.001 0.000 2.725 348 N HA -0.188 4.552 4.740 -0.000 0.000 0.251 348 N C -0.472 175.053 175.510 0.025 0.000 1.031 348 N CA 0.780 53.845 53.050 0.025 0.000 0.720 348 N CB -0.875 37.638 38.487 0.044 0.000 0.930 348 N HN 0.459 nan 8.380 nan 0.000 0.543 349 K N 0.487 120.900 120.400 0.022 0.000 2.520 349 K HA 0.282 4.602 4.320 -0.000 0.000 0.256 349 K C 0.498 177.112 176.600 0.023 0.000 1.033 349 K CA -0.808 55.492 56.287 0.021 0.000 1.007 349 K CB 0.621 33.132 32.500 0.019 0.000 1.330 349 K HN 0.363 nan 8.250 nan 0.000 0.507 350 E N 0.413 120.622 120.200 0.015 0.000 2.313 350 E HA 0.294 4.644 4.350 -0.000 0.000 0.276 350 E C -0.627 175.979 176.600 0.012 0.000 1.031 350 E CA -0.842 55.562 56.400 0.006 0.000 0.857 350 E CB 0.998 30.693 29.700 -0.008 0.000 1.040 350 E HN 0.301 nan 8.360 nan 0.000 0.408 351 V N 0.290 120.209 119.914 0.009 0.000 2.888 351 V HA 0.360 4.480 4.120 -0.000 0.000 0.309 351 V C -0.350 175.721 176.094 -0.039 0.000 1.114 351 V CA -1.357 60.957 62.300 0.024 0.000 0.940 351 V CB 1.842 33.718 31.823 0.089 0.000 1.021 351 V HN 0.839 nan 8.190 nan 0.000 0.426 352 N N 3.833 122.459 118.700 -0.123 0.000 2.332 352 N HA -0.048 4.692 4.740 -0.000 0.000 0.274 352 N C 0.989 176.384 175.510 -0.192 0.000 1.351 352 N CA 0.456 53.303 53.050 -0.340 0.000 0.875 352 N CB 1.106 39.041 38.487 -0.919 0.000 1.140 352 N HN 0.833 nan 8.380 nan 0.000 0.489 353 Q N 2.363 122.068 119.800 -0.158 0.000 2.291 353 Q HA -0.114 4.226 4.340 -0.000 0.000 0.206 353 Q C 0.605 176.563 176.000 -0.071 0.000 0.976 353 Q CA 1.067 56.826 55.803 -0.073 0.000 0.875 353 Q CB 0.158 28.856 28.738 -0.068 0.000 0.927 353 Q HN 0.672 nan 8.270 nan 0.000 0.450 354 D N -0.713 119.574 120.400 -0.187 0.000 2.117 354 D HA -0.146 4.494 4.640 -0.000 0.000 0.198 354 D C 1.711 177.980 176.300 -0.052 0.000 0.982 354 D CA 0.718 54.621 54.000 -0.162 0.000 0.828 354 D CB -0.102 40.549 40.800 -0.249 0.000 0.967 354 D HN 0.327 nan 8.370 nan 0.000 0.464 355 W N 1.076 122.287 121.300 -0.148 0.000 2.379 355 W HA -0.016 4.644 4.660 0.000 0.000 0.307 355 W C 2.241 178.648 176.519 -0.186 0.000 1.200 355 W CA -0.240 56.945 57.345 -0.268 0.000 1.297 355 W CB -1.383 28.029 29.460 -0.081 0.000 1.140 355 W HN 0.008 nan 8.180 nan 0.000 0.507 356 L N 0.237 121.584 121.223 0.207 0.000 2.127 356 L HA -0.224 4.116 4.340 -0.000 0.000 0.211 356 L C 2.508 179.447 176.870 0.115 0.000 1.089 356 L CA 2.130 57.078 54.840 0.179 0.000 0.757 356 L CB -1.172 40.973 42.059 0.143 0.000 0.899 356 L HN 0.110 nan 8.230 nan 0.000 0.434 357 H N -1.158 117.895 119.070 -0.028 0.000 2.497 357 H HA 0.146 4.702 4.556 -0.000 0.000 0.282 357 H C 1.883 177.132 175.328 -0.132 0.000 1.003 357 H CA 0.897 56.913 56.048 -0.053 0.000 1.307 357 H CB 0.451 30.171 29.762 -0.070 0.000 1.437 357 H HN 0.402 nan 8.280 nan 0.000 0.544 358 A N 0.321 122.998 122.820 -0.240 0.000 1.969 358 A HA -0.069 4.251 4.320 -0.000 0.000 0.218 358 A C 1.203 178.497 177.584 -0.483 0.000 1.169 358 A CA 0.841 52.530 52.037 -0.579 0.000 0.635 358 A CB -0.622 17.657 19.000 -1.201 0.000 0.810 358 A HN 0.292 nan 8.150 nan 0.000 0.445 359 F N 0.264 120.201 119.950 -0.022 0.000 2.639 359 F HA 0.291 4.818 4.527 -0.000 0.000 0.302 359 F C 0.853 176.698 175.800 0.075 0.000 1.097 359 F CA -0.901 57.117 58.000 0.030 0.000 1.294 359 F CB -0.191 38.792 39.000 -0.027 0.000 1.027 359 F HN -0.002 nan 8.300 nan 0.000 0.550 360 R N 0.361 120.925 120.500 0.107 0.000 2.598 360 R HA -0.111 4.229 4.340 -0.000 0.000 0.266 360 R C 1.064 177.479 176.300 0.192 0.000 0.977 360 R CA -0.026 56.123 56.100 0.080 0.000 1.097 360 R CB 0.348 30.584 30.300 -0.106 0.000 0.911 360 R HN 0.092 nan 8.270 nan 0.000 0.419 361 I N 1.363 122.021 120.570 0.145 0.000 2.353 361 I HA -0.175 3.995 4.170 -0.000 0.000 0.248 361 I C 0.730 176.782 176.117 -0.107 0.000 1.119 361 I CA 1.399 62.726 61.300 0.045 0.000 1.417 361 I CB -0.359 37.633 38.000 -0.013 0.000 1.078 361 I HN 0.603 nan 8.210 nan 0.000 0.421 362 D N 1.253 121.623 120.400 -0.050 0.000 2.505 362 D HA 0.134 4.774 4.640 -0.000 0.000 0.242 362 D C -0.098 176.182 176.300 -0.034 0.000 1.136 362 D CA -0.351 53.607 54.000 -0.071 0.000 0.954 362 D CB -0.212 40.557 40.800 -0.051 0.000 1.002 362 D HN 0.063 nan 8.370 nan 0.000 0.512 363 R N 2.846 123.346 120.500 -0.001 0.000 2.220 363 R HA 0.173 4.512 4.340 -0.000 0.000 0.340 363 R C 0.654 176.948 176.300 -0.010 0.000 1.076 363 R CA -0.674 55.426 56.100 -0.001 0.000 0.920 363 R CB 0.834 31.160 30.300 0.044 0.000 1.062 363 R HN 0.507 nan 8.270 nan 0.000 0.469 364 K N 0.000 120.393 120.400 -0.012 0.000 2.780 364 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 364 K CA 0.000 56.281 56.287 -0.009 0.000 0.838 364 K CB 0.000 32.500 32.500 0.000 0.000 1.064 364 K HN 0.000 nan 8.250 nan 0.000 0.543