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 3pga_1_4 DATA FIRST_RESID 8 DATA SEQUENCE KLANVVILAT GGTIAGAGAS AANSATYQAA KVXVDKLIAG VPELADLANV DATA SEQUENCE RGEQVMQIAS ESITNDDLLK LGKRVAELAD SNDVDGIVIT HGTDTLEETA DATA SEQUENCE YFLDLTLNTD KPIVVVGSMR PGTAMSADGM LNLYNAVAVA SNKDSRGKGV DATA SEQUENCE LVTMNDEIQS GRDVSKSINI KTEAFKSAWG PLGMVVEGKS YWFRLPAKRH DATA SEQUENCE TVNSEFDIKQ ISSLPQVDIA YSYGNVTDTA YKALAQNGAK ALIHAGTGNG DATA SEQUENCE SVSSRLTPAL QTLRKTGTQI IRSSHVNQGG FVLRNAEQPD DKNDWVVAHD DATA SEQUENCE LNPEKARILV ELAMVKTQDS KELQRIFWEY 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.598 176.600 -0.003 0.000 0.988 8 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 8 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 9 L N 1.613 122.835 121.223 -0.003 0.000 2.399 9 L HA 0.614 4.954 4.340 -0.000 0.000 0.266 9 L C 0.168 177.034 176.870 -0.007 0.000 1.114 9 L CA 0.121 54.959 54.840 -0.005 0.000 0.804 9 L CB 1.267 43.325 42.059 -0.002 0.000 1.146 9 L HN 0.520 nan 8.230 nan 0.000 0.451 10 A N 2.996 125.810 122.820 -0.010 0.000 2.366 10 A HA 0.362 4.682 4.320 -0.000 0.000 0.249 10 A C -0.322 177.257 177.584 -0.009 0.000 1.084 10 A CA -0.303 51.728 52.037 -0.010 0.000 0.794 10 A CB -0.160 18.832 19.000 -0.013 0.000 1.034 10 A HN 0.850 nan 8.150 nan 0.000 0.491 11 N N -0.346 118.351 118.700 -0.006 0.000 2.469 11 N HA 0.485 5.225 4.740 -0.000 0.000 0.253 11 N C -1.274 174.235 175.510 -0.003 0.000 0.970 11 N CA -0.304 52.744 53.050 -0.003 0.000 0.940 11 N CB 1.804 40.290 38.487 -0.001 0.000 1.128 11 N HN 0.346 nan 8.380 nan 0.000 0.503 12 V N 2.557 122.469 119.914 -0.004 0.000 2.555 12 V HA 0.453 4.572 4.120 -0.000 0.000 0.302 12 V C -0.214 175.881 176.094 0.002 0.000 1.038 12 V CA -0.774 61.525 62.300 -0.003 0.000 0.887 12 V CB 2.008 33.824 31.823 -0.012 0.000 0.991 12 V HN 0.271 nan 8.190 nan 0.000 0.434 13 V N 5.685 125.603 119.914 0.006 0.000 2.459 13 V HA 0.498 4.618 4.120 -0.000 0.000 0.295 13 V C -0.167 175.935 176.094 0.013 0.000 1.029 13 V CA -0.470 61.836 62.300 0.010 0.000 0.874 13 V CB 1.791 33.621 31.823 0.012 0.000 0.985 13 V HN 0.649 nan 8.190 nan 0.000 0.438 14 I N 5.802 126.380 120.570 0.013 0.000 2.304 14 I HA 0.365 4.535 4.170 -0.000 0.000 0.291 14 I C -0.467 175.661 176.117 0.020 0.000 1.018 14 I CA -0.242 61.068 61.300 0.017 0.000 1.260 14 I CB 1.032 39.042 38.000 0.017 0.000 1.390 14 I HN 0.324 nan 8.210 nan 0.000 0.475 15 L N 6.514 127.752 121.223 0.026 0.000 2.272 15 L HA 0.606 4.946 4.340 -0.000 0.000 0.289 15 L C 0.304 177.190 176.870 0.026 0.000 1.032 15 L CA -0.507 54.349 54.840 0.026 0.000 0.810 15 L CB 1.487 43.567 42.059 0.035 0.000 1.205 15 L HN 0.631 nan 8.230 nan 0.000 0.422 16 A N 1.668 124.497 122.820 0.015 0.000 2.301 16 A HA 0.583 4.903 4.320 -0.000 0.000 0.312 16 A C 0.672 178.250 177.584 -0.009 0.000 1.182 16 A CA -0.160 51.882 52.037 0.007 0.000 0.826 16 A CB 0.886 19.888 19.000 0.004 0.000 1.134 16 A HN 0.816 nan 8.150 nan 0.000 0.501 17 T N -1.097 113.440 114.554 -0.028 0.000 3.016 17 T HA 0.542 4.892 4.350 -0.000 0.000 0.271 17 T C 0.878 175.520 174.700 -0.096 0.000 0.968 17 T CA 1.082 63.138 62.100 -0.073 0.000 0.891 17 T CB -0.195 68.595 68.868 -0.130 0.000 1.149 17 T HN 2.495 nan 8.240 nan 0.000 0.524 18 G N 0.133 108.894 108.800 -0.065 0.000 2.295 18 G HA2 0.377 4.337 3.960 -0.000 0.000 0.195 18 G HA3 0.377 4.337 3.960 -0.000 0.000 0.195 18 G C 0.657 175.539 174.900 -0.030 0.000 1.269 18 G CA 0.432 45.500 45.100 -0.052 0.000 1.170 18 G HN 1.415 nan 8.290 nan 0.000 0.511 19 G N -1.652 107.135 108.800 -0.022 0.000 2.284 19 G HA2 -0.067 3.892 3.960 -0.000 0.000 0.261 19 G HA3 -0.067 3.892 3.960 -0.000 0.000 0.261 19 G C 1.105 176.024 174.900 0.031 0.000 0.997 19 G CA 1.683 46.792 45.100 0.016 0.000 0.621 19 G HN 2.290 nan 8.290 nan 0.000 0.534 20 T N 1.164 115.728 114.554 0.017 0.000 2.274 20 T HA -0.039 4.311 4.350 -0.000 0.000 0.178 20 T C 1.992 176.716 174.700 0.040 0.000 1.049 20 T CA 1.224 63.342 62.100 0.030 0.000 1.255 20 T CB -0.206 68.680 68.868 0.031 0.000 0.980 20 T HN 1.155 nan 8.240 nan 0.000 0.434 21 I N 2.077 122.674 120.570 0.045 0.000 2.584 21 I HA 0.392 4.562 4.170 -0.000 0.000 0.255 21 I C 1.115 177.264 176.117 0.053 0.000 1.145 21 I CA 0.190 61.519 61.300 0.048 0.000 1.462 21 I CB -0.052 37.977 38.000 0.047 0.000 1.102 21 I HN 0.549 nan 8.210 nan 0.000 0.433 22 A N 0.712 123.569 122.820 0.062 0.000 2.352 22 A HA 0.874 5.194 4.320 -0.000 0.000 0.299 22 A C 0.175 177.813 177.584 0.091 0.000 1.160 22 A CA -0.063 52.016 52.037 0.071 0.000 0.933 22 A CB 0.427 19.475 19.000 0.079 0.000 1.387 22 A HN 0.376 nan 8.150 nan 0.000 0.487 23 G N -2.957 105.894 108.800 0.085 0.000 3.251 23 G HA2 0.624 4.584 3.960 -0.000 0.000 0.248 23 G HA3 0.624 4.584 3.960 -0.000 0.000 0.248 23 G C 0.223 175.148 174.900 0.041 0.000 1.320 23 G CA 0.441 45.591 45.100 0.083 0.000 0.982 23 G HN 1.339 nan 8.290 nan 0.000 0.575 24 A N -2.313 120.436 122.820 -0.119 0.000 2.164 24 A HA 0.851 5.171 4.320 -0.000 0.000 0.218 24 A C 1.113 178.601 177.584 -0.159 0.000 2.050 24 A CA 1.519 53.420 52.037 -0.227 0.000 0.910 24 A CB -0.116 18.442 19.000 -0.737 0.000 1.391 24 A HN 2.435 nan 8.150 nan 0.000 0.614 25 G N -2.478 106.210 108.800 -0.186 0.000 2.291 25 G HA2 0.497 4.456 3.960 -0.000 0.000 0.249 25 G HA3 0.497 4.456 3.960 -0.000 0.000 0.249 25 G C 0.756 175.580 174.900 -0.126 0.000 1.340 25 G CA 0.439 45.466 45.100 -0.121 0.000 1.017 25 G HN 1.333 nan 8.290 nan 0.000 0.470 26 A N -0.357 122.411 122.820 -0.088 0.000 1.881 26 A HA 0.354 4.674 4.320 -0.000 0.000 0.208 26 A C 2.494 180.031 177.584 -0.078 0.000 1.264 26 A CA 2.986 54.980 52.037 -0.071 0.000 0.629 26 A CB -1.157 17.813 19.000 -0.049 0.000 0.906 26 A HN 1.429 nan 8.150 nan 0.000 0.476 27 S N -0.183 115.482 115.700 -0.057 0.000 2.515 27 S HA 0.163 4.633 4.470 -0.000 0.000 0.231 27 S C 1.838 176.404 174.600 -0.057 0.000 0.987 27 S CA 0.664 58.837 58.200 -0.045 0.000 0.936 27 S CB -0.328 62.858 63.200 -0.023 0.000 0.766 27 S HN 0.779 nan 8.310 nan 0.000 0.528 28 A N 0.553 123.321 122.820 -0.088 0.000 2.172 28 A HA 0.312 4.632 4.320 -0.000 0.000 0.216 28 A C 1.885 179.331 177.584 -0.229 0.000 1.154 28 A CA 1.368 53.343 52.037 -0.104 0.000 0.701 28 A CB -0.310 18.627 19.000 -0.105 0.000 0.789 28 A HN 0.508 nan 8.150 nan 0.000 0.465 29 A N -1.428 121.212 122.820 -0.300 0.000 2.141 29 A HA 0.146 4.466 4.320 -0.000 0.000 0.201 29 A C 1.652 179.184 177.584 -0.087 0.000 1.344 29 A CA 0.512 52.265 52.037 -0.473 0.000 0.971 29 A CB -0.070 18.505 19.000 -0.709 0.000 1.035 29 A HN 0.345 nan 8.150 nan 0.000 0.480 30 N N 1.991 120.653 118.700 -0.063 0.000 2.036 30 N HA -0.120 4.620 4.740 -0.000 0.000 0.195 30 N C 1.270 176.797 175.510 0.029 0.000 1.037 30 N CA 1.543 54.587 53.050 -0.010 0.000 0.855 30 N CB -0.629 37.847 38.487 -0.018 0.000 1.033 30 N HN 0.602 nan 8.380 nan 0.000 0.423 31 S N -0.065 115.656 115.700 0.036 0.000 2.572 31 S HA 0.270 4.740 4.470 -0.000 0.000 0.267 31 S C 1.059 175.705 174.600 0.076 0.000 1.361 31 S CA -0.086 58.144 58.200 0.049 0.000 1.009 31 S CB 1.050 64.277 63.200 0.045 0.000 0.888 31 S HN 0.362 nan 8.310 nan 0.000 0.553 32 A N 1.152 124.007 122.820 0.057 0.000 2.252 32 A HA 0.152 4.472 4.320 -0.000 0.000 0.207 32 A C 1.831 179.451 177.584 0.059 0.000 1.194 32 A CA 0.655 52.725 52.037 0.055 0.000 0.809 32 A CB -1.272 17.749 19.000 0.035 0.000 0.814 32 A HN 0.863 nan 8.150 nan 0.000 0.482 33 T N -1.274 113.326 114.554 0.077 0.000 2.588 33 T HA -0.187 4.163 4.350 -0.000 0.000 0.261 33 T C 1.751 176.513 174.700 0.103 0.000 1.069 33 T CA 1.799 63.946 62.100 0.079 0.000 1.172 33 T CB -0.475 68.446 68.868 0.087 0.000 0.863 33 T HN 0.564 nan 8.240 nan 0.000 0.408 34 Y N 1.254 121.560 120.300 0.009 0.000 2.352 34 Y HA -0.095 4.455 4.550 -0.000 0.000 0.292 34 Y C 2.644 178.548 175.900 0.007 0.000 1.136 34 Y CA 1.156 59.262 58.100 0.009 0.000 1.227 34 Y CB -0.083 38.383 38.460 0.009 0.000 0.991 34 Y HN 0.115 nan 8.280 nan 0.000 0.545 35 Q N -0.533 119.338 119.800 0.118 0.000 2.163 35 Q HA 0.071 4.410 4.340 -0.000 0.000 0.198 35 Q C 2.303 178.304 176.000 0.002 0.000 0.954 35 Q CA 1.284 57.120 55.803 0.055 0.000 0.851 35 Q CB -0.276 28.506 28.738 0.074 0.000 0.928 35 Q HN 0.476 nan 8.270 nan 0.000 0.459 36 A N 0.612 123.434 122.820 0.004 0.000 1.854 36 A HA 0.229 4.548 4.320 -0.000 0.000 0.214 36 A C 1.233 178.796 177.584 -0.036 0.000 1.192 36 A CA 0.713 52.745 52.037 -0.009 0.000 0.611 36 A CB -1.178 17.823 19.000 0.000 0.000 0.832 36 A HN 0.368 nan 8.150 nan 0.000 0.442 37 A N 0.975 123.765 122.820 -0.050 0.000 2.520 37 A HA 0.061 4.380 4.320 -0.000 0.000 0.279 37 A C 0.589 178.101 177.584 -0.120 0.000 1.031 37 A CA 0.590 52.573 52.037 -0.090 0.000 0.943 37 A CB -0.800 18.115 19.000 -0.141 0.000 0.899 37 A HN 0.525 nan 8.150 nan 0.000 0.508 38 K N 2.609 122.961 120.400 -0.080 0.000 2.485 38 K HA 0.227 4.547 4.320 -0.000 0.000 0.277 38 K C 0.923 177.466 176.600 -0.094 0.000 0.990 38 K CA 0.259 56.503 56.287 -0.071 0.000 0.994 38 K CB 0.393 32.865 32.500 -0.046 0.000 0.906 38 K HN 0.845 nan 8.250 nan 0.000 0.488 42 D N 0.562 120.942 120.400 -0.033 0.000 2.183 42 D HA -0.112 4.527 4.640 -0.000 0.000 0.203 42 D C 1.706 177.966 176.300 -0.067 0.000 0.969 42 D CA 1.482 55.459 54.000 -0.038 0.000 0.842 42 D CB 0.103 40.877 40.800 -0.044 0.000 0.957 42 D HN 0.492 nan 8.370 nan 0.000 0.484 43 K N 0.591 120.922 120.400 -0.115 0.000 2.057 43 K HA -0.046 4.273 4.320 -0.000 0.000 0.207 43 K C 2.281 178.847 176.600 -0.058 0.000 1.049 43 K CA 0.530 56.681 56.287 -0.226 0.000 0.931 43 K CB -0.107 32.252 32.500 -0.235 0.000 0.714 43 K HN 0.033 nan 8.250 nan 0.000 0.440 44 L N 0.627 121.849 121.223 -0.002 0.000 1.989 44 L HA -0.209 4.131 4.340 -0.000 0.000 0.211 44 L C 2.409 179.328 176.870 0.082 0.000 1.071 44 L CA 1.303 56.176 54.840 0.055 0.000 0.749 44 L CB -0.460 41.621 42.059 0.037 0.000 0.890 44 L HN 0.362 nan 8.230 nan 0.000 0.431 45 I N -2.074 118.530 120.570 0.056 0.000 2.761 45 I HA -0.023 4.147 4.170 -0.000 0.000 0.261 45 I C 2.291 178.465 176.117 0.094 0.000 1.198 45 I CA 1.422 62.762 61.300 0.067 0.000 1.482 45 I CB -0.348 37.677 38.000 0.043 0.000 1.100 45 I HN 0.023 nan 8.210 nan 0.000 0.445 46 A N 1.201 124.089 122.820 0.113 0.000 1.968 46 A HA 0.180 4.500 4.320 -0.000 0.000 0.217 46 A C 2.349 180.104 177.584 0.284 0.000 1.169 46 A CA 1.050 53.193 52.037 0.177 0.000 0.638 46 A CB -1.573 17.513 19.000 0.143 0.000 0.812 46 A HN 0.513 nan 8.150 nan 0.000 0.446 47 G N -1.202 107.815 108.800 0.362 0.000 2.443 47 G HA2 0.132 4.092 3.960 -0.000 0.000 0.219 47 G HA3 0.132 4.092 3.960 -0.000 0.000 0.219 47 G C 0.626 175.588 174.900 0.103 0.000 1.131 47 G CA 1.203 46.463 45.100 0.267 0.000 0.775 47 G HN 0.791 nan 8.290 nan 0.000 0.547 48 V N 2.294 122.278 119.914 0.116 0.000 2.315 48 V HA 0.395 4.515 4.120 -0.000 0.000 0.265 48 V C -1.621 174.540 176.094 0.112 0.000 1.019 48 V CA -1.854 60.508 62.300 0.103 0.000 0.824 48 V CB 1.924 33.823 31.823 0.126 0.000 1.072 48 V HN 0.039 nan 8.190 nan 0.000 0.448 49 P HA -0.045 nan 4.420 nan 0.000 0.225 49 P C 0.802 178.156 177.300 0.090 0.000 1.156 49 P CA 0.891 64.038 63.100 0.079 0.000 0.787 49 P CB 0.533 32.266 31.700 0.055 0.000 0.802 50 E N -0.423 119.847 120.200 0.117 0.000 2.418 50 E HA -0.061 4.289 4.350 -0.000 0.000 0.197 50 E C 1.762 178.509 176.600 0.245 0.000 1.026 50 E CA 0.181 56.680 56.400 0.166 0.000 0.862 50 E CB -1.018 28.765 29.700 0.138 0.000 0.799 50 E HN 0.089 nan 8.360 nan 0.000 0.518 51 L N 0.761 122.103 121.223 0.199 0.000 2.127 51 L HA -0.134 4.205 4.340 -0.000 0.000 0.211 51 L C 2.064 178.960 176.870 0.042 0.000 1.089 51 L CA 1.707 56.605 54.840 0.097 0.000 0.757 51 L CB -0.965 41.144 42.059 0.083 0.000 0.899 51 L HN 0.198 nan 8.230 nan 0.000 0.434 52 A N -1.089 121.767 122.820 0.061 0.000 2.125 52 A HA -0.166 4.153 4.320 -0.000 0.000 0.219 52 A C 1.683 179.289 177.584 0.038 0.000 1.156 52 A CA 1.634 53.696 52.037 0.041 0.000 0.671 52 A CB -0.517 18.509 19.000 0.044 0.000 0.794 52 A HN 0.542 nan 8.150 nan 0.000 0.459 53 D N -0.498 119.937 120.400 0.059 0.000 2.354 53 D HA 0.080 4.720 4.640 -0.000 0.000 0.209 53 D C 1.674 177.990 176.300 0.027 0.000 1.015 53 D CA 0.286 54.319 54.000 0.054 0.000 0.867 53 D CB 0.053 40.901 40.800 0.080 0.000 0.933 53 D HN 0.468 nan 8.370 nan 0.000 0.520 54 L N 0.054 121.271 121.223 -0.009 0.000 2.145 54 L HA 0.271 4.611 4.340 -0.000 0.000 0.201 54 L C 1.021 177.861 176.870 -0.049 0.000 1.075 54 L CA 0.450 55.250 54.840 -0.066 0.000 0.773 54 L CB 0.098 42.042 42.059 -0.191 0.000 0.936 54 L HN -0.056 nan 8.230 nan 0.000 0.451 55 A N -0.788 122.010 122.820 -0.037 0.000 2.566 55 A HA 0.453 4.773 4.320 -0.000 0.000 0.290 55 A C -1.507 176.070 177.584 -0.011 0.000 1.071 55 A CA -0.693 51.330 52.037 -0.025 0.000 0.658 55 A CB 0.560 19.536 19.000 -0.039 0.000 1.285 55 A HN 0.154 nan 8.150 nan 0.000 0.427 56 N N -0.095 118.601 118.700 -0.006 0.000 2.408 56 N HA 0.476 5.216 4.740 -0.000 0.000 0.257 56 N C -0.889 174.620 175.510 -0.001 0.000 1.064 56 N CA -0.195 52.855 53.050 0.000 0.000 0.952 56 N CB 1.609 40.097 38.487 0.002 0.000 1.093 56 N HN 0.396 nan 8.380 nan 0.000 0.490 57 V N 2.824 122.740 119.914 0.003 0.000 2.435 57 V HA 0.524 4.644 4.120 -0.000 0.000 0.290 57 V C 0.218 176.317 176.094 0.008 0.000 1.030 57 V CA -0.747 61.555 62.300 0.004 0.000 0.881 57 V CB 0.974 32.800 31.823 0.005 0.000 0.983 57 V HN 0.721 nan 8.190 nan 0.000 0.445 58 R N 2.881 123.385 120.500 0.007 0.000 2.837 58 R HA 0.918 5.258 4.340 -0.000 0.000 0.271 58 R C -0.345 175.960 176.300 0.009 0.000 0.993 58 R CA -0.785 55.320 56.100 0.008 0.000 0.931 58 R CB 2.386 32.690 30.300 0.006 0.000 1.206 58 R HN 0.769 nan 8.270 nan 0.000 0.474 59 G N 0.379 109.183 108.800 0.008 0.000 2.605 59 G HA2 0.549 4.509 3.960 -0.000 0.000 0.296 59 G HA3 0.549 4.509 3.960 -0.000 0.000 0.296 59 G C -1.518 173.385 174.900 0.005 0.000 1.304 59 G CA -0.829 44.276 45.100 0.008 0.000 0.941 59 G HN 0.783 nan 8.290 nan 0.000 0.475 60 E N -0.403 119.801 120.200 0.006 0.000 2.366 60 E HA 0.456 4.806 4.350 -0.000 0.000 0.278 60 E C -1.393 175.209 176.600 0.003 0.000 0.923 60 E CA -1.018 55.385 56.400 0.004 0.000 0.761 60 E CB 2.105 31.808 29.700 0.005 0.000 1.231 60 E HN 0.266 nan 8.360 nan 0.000 0.443 61 Q N 2.101 121.899 119.800 -0.002 0.000 2.349 61 Q HA 0.236 4.576 4.340 -0.000 0.000 0.254 61 Q C -0.266 175.732 176.000 -0.004 0.000 0.980 61 Q CA -0.135 55.665 55.803 -0.005 0.000 0.924 61 Q CB 1.492 30.223 28.738 -0.010 0.000 1.209 61 Q HN 0.598 nan 8.270 nan 0.000 0.445 62 V N 4.487 124.400 119.914 -0.003 0.000 2.500 62 V HA 0.082 4.202 4.120 -0.000 0.000 0.243 62 V C 0.862 176.950 176.094 -0.011 0.000 1.039 62 V CA 1.642 63.941 62.300 -0.002 0.000 1.053 62 V CB -0.805 31.022 31.823 0.007 0.000 0.695 62 V HN 0.890 nan 8.190 nan 0.000 0.463 63 M N -0.882 118.706 119.600 -0.021 0.000 2.880 63 M HA 0.727 5.207 4.480 -0.000 0.000 0.269 63 M C -1.584 174.694 176.300 -0.037 0.000 1.248 63 M CA -0.779 54.503 55.300 -0.029 0.000 0.821 63 M CB 2.431 35.009 32.600 -0.036 0.000 1.650 63 M HN -0.116 nan 8.290 nan 0.000 0.479 64 Q N 2.264 122.041 119.800 -0.039 0.000 2.786 64 Q HA 0.681 5.020 4.340 -0.000 0.000 0.240 64 Q C -1.839 174.134 176.000 -0.045 0.000 0.928 64 Q CA -0.298 55.481 55.803 -0.039 0.000 0.721 64 Q CB 1.089 29.810 28.738 -0.028 0.000 1.318 64 Q HN 0.748 nan 8.270 nan 0.000 0.474 65 I N -1.203 119.329 120.570 -0.064 0.000 3.108 65 I HA 1.038 5.208 4.170 -0.000 0.000 0.312 65 I C -0.816 175.262 176.117 -0.064 0.000 1.095 65 I CA -1.691 59.571 61.300 -0.064 0.000 1.000 65 I CB 2.244 40.195 38.000 -0.082 0.000 1.229 65 I HN 0.429 nan 8.210 nan 0.000 0.454 66 A N 1.784 124.576 122.820 -0.047 0.000 2.260 66 A HA 0.460 4.780 4.320 -0.000 0.000 0.314 66 A C 0.985 178.550 177.584 -0.032 0.000 1.257 66 A CA -0.024 51.995 52.037 -0.030 0.000 0.871 66 A CB 0.857 19.846 19.000 -0.017 0.000 1.166 66 A HN 0.965 nan 8.150 nan 0.000 0.522 67 S N 1.919 117.607 115.700 -0.021 0.000 2.440 67 S HA -0.175 4.295 4.470 -0.000 0.000 0.238 67 S C 1.306 175.931 174.600 0.042 0.000 1.010 67 S CA 1.536 59.744 58.200 0.012 0.000 0.972 67 S CB -0.203 63.053 63.200 0.093 0.000 0.774 67 S HN 0.812 nan 8.310 nan 0.000 0.501 68 E N 1.180 121.397 120.200 0.028 0.000 2.427 68 E HA 0.041 4.391 4.350 -0.000 0.000 0.196 68 E C 0.807 177.410 176.600 0.006 0.000 1.028 68 E CA 0.725 57.139 56.400 0.022 0.000 0.864 68 E CB -0.561 29.147 29.700 0.013 0.000 0.813 68 E HN 0.571 nan 8.360 nan 0.000 0.514 69 S N 0.790 116.488 115.700 -0.003 0.000 2.575 69 S HA 0.276 4.746 4.470 -0.000 0.000 0.237 69 S C 0.624 175.213 174.600 -0.019 0.000 0.975 69 S CA -0.569 57.623 58.200 -0.013 0.000 0.960 69 S CB -0.074 63.116 63.200 -0.017 0.000 0.822 69 S HN 0.263 nan 8.310 nan 0.000 0.472 70 I N 3.292 123.853 120.570 -0.015 0.000 2.696 70 I HA 0.156 4.326 4.170 -0.000 0.000 0.284 70 I C 0.556 176.654 176.117 -0.033 0.000 1.129 70 I CA 0.239 61.524 61.300 -0.026 0.000 1.410 70 I CB 1.037 39.032 38.000 -0.008 0.000 1.399 70 I HN 0.218 nan 8.210 nan 0.000 0.579 71 T N 2.245 116.771 114.554 -0.047 0.000 2.942 71 T HA 0.341 4.690 4.350 -0.000 0.000 0.289 71 T C 0.783 175.431 174.700 -0.087 0.000 1.044 71 T CA -0.854 61.213 62.100 -0.055 0.000 1.023 71 T CB 1.354 70.195 68.868 -0.044 0.000 1.123 71 T HN 0.586 nan 8.240 nan 0.000 0.512 72 N N 1.046 119.686 118.700 -0.099 0.000 2.205 72 N HA -0.103 4.636 4.740 -0.000 0.000 0.186 72 N C 1.284 176.717 175.510 -0.130 0.000 1.015 72 N CA 1.225 54.186 53.050 -0.148 0.000 0.862 72 N CB -0.364 38.055 38.487 -0.113 0.000 0.986 72 N HN 0.653 nan 8.380 nan 0.000 0.429 73 D N 0.724 121.077 120.400 -0.079 0.000 2.178 73 D HA -0.105 4.535 4.640 -0.000 0.000 0.202 73 D C 0.862 177.130 176.300 -0.053 0.000 0.974 73 D CA 0.778 54.746 54.000 -0.053 0.000 0.841 73 D CB -0.073 40.708 40.800 -0.033 0.000 0.953 73 D HN 0.294 nan 8.370 nan 0.000 0.478 74 D N 0.548 120.909 120.400 -0.064 0.000 2.117 74 D HA -0.089 4.551 4.640 -0.000 0.000 0.198 74 D C 2.216 178.477 176.300 -0.065 0.000 0.982 74 D CA 0.250 54.217 54.000 -0.055 0.000 0.828 74 D CB -0.054 40.712 40.800 -0.055 0.000 0.967 74 D HN 0.105 nan 8.370 nan 0.000 0.464 75 L N 0.616 121.752 121.223 -0.145 0.000 2.027 75 L HA -0.079 4.261 4.340 -0.000 0.000 0.206 75 L C 2.474 179.273 176.870 -0.119 0.000 1.074 75 L CA 1.132 55.815 54.840 -0.262 0.000 0.745 75 L CB -0.895 40.775 42.059 -0.648 0.000 0.898 75 L HN 0.024 nan 8.230 nan 0.000 0.433 76 L N -0.775 120.404 121.223 -0.073 0.000 2.056 76 L HA -0.234 4.106 4.340 -0.000 0.000 0.207 76 L C 2.552 179.470 176.870 0.080 0.000 1.078 76 L CA 1.406 56.289 54.840 0.073 0.000 0.749 76 L CB -0.597 41.495 42.059 0.055 0.000 0.901 76 L HN 0.264 nan 8.230 nan 0.000 0.433 77 K N 0.504 120.927 120.400 0.037 0.000 2.032 77 K HA -0.255 4.065 4.320 -0.000 0.000 0.209 77 K C 2.195 178.829 176.600 0.055 0.000 1.048 77 K CA 1.746 58.054 56.287 0.035 0.000 0.927 77 K CB -0.210 32.298 32.500 0.013 0.000 0.712 77 K HN 0.107 nan 8.250 nan 0.000 0.441 78 L N 0.900 122.161 121.223 0.064 0.000 2.005 78 L HA -0.002 4.338 4.340 -0.000 0.000 0.207 78 L C 2.298 179.240 176.870 0.120 0.000 1.072 78 L CA 2.369 57.261 54.840 0.086 0.000 0.744 78 L CB -1.074 41.038 42.059 0.089 0.000 0.895 78 L HN 0.329 nan 8.230 nan 0.000 0.433 79 G N -0.790 108.125 108.800 0.192 0.000 2.442 79 G HA2 -0.294 3.665 3.960 -0.000 0.000 0.219 79 G HA3 -0.294 3.665 3.960 -0.000 0.000 0.219 79 G C 1.704 176.677 174.900 0.121 0.000 1.141 79 G CA 1.061 46.294 45.100 0.222 0.000 0.763 79 G HN 0.425 nan 8.290 nan 0.000 0.554 80 K N -0.386 120.077 120.400 0.105 0.000 2.062 80 K HA 0.026 4.346 4.320 -0.000 0.000 0.205 80 K C 2.600 179.230 176.600 0.051 0.000 1.051 80 K CA 0.840 57.167 56.287 0.067 0.000 0.941 80 K CB -0.071 32.462 32.500 0.056 0.000 0.719 80 K HN 0.091 nan 8.250 nan 0.000 0.440 81 R N 1.149 121.680 120.500 0.052 0.000 2.073 81 R HA -0.096 4.243 4.340 -0.000 0.000 0.234 81 R C 1.945 178.269 176.300 0.041 0.000 1.134 81 R CA 1.276 57.400 56.100 0.040 0.000 0.952 81 R CB -0.721 29.601 30.300 0.037 0.000 0.850 81 R HN -0.053 nan 8.270 nan 0.000 0.433 82 V N 0.909 120.854 119.914 0.052 0.000 2.324 82 V HA -0.288 3.832 4.120 -0.000 0.000 0.250 82 V C 2.358 178.472 176.094 0.034 0.000 1.060 82 V CA 2.083 64.411 62.300 0.046 0.000 1.042 82 V CB -1.039 30.821 31.823 0.061 0.000 0.650 82 V HN 0.564 nan 8.190 nan 0.000 0.450 83 A N -0.395 122.444 122.820 0.032 0.000 1.902 83 A HA -0.266 4.054 4.320 -0.000 0.000 0.217 83 A C 2.154 179.750 177.584 0.019 0.000 1.181 83 A CA 2.001 54.052 52.037 0.022 0.000 0.623 83 A CB -0.498 18.513 19.000 0.018 0.000 0.818 83 A HN 0.647 nan 8.150 nan 0.000 0.443 84 E N -0.646 119.567 120.200 0.021 0.000 2.058 84 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 84 E C 1.809 178.418 176.600 0.015 0.000 0.997 84 E CA 1.191 57.601 56.400 0.017 0.000 0.801 84 E CB -0.225 29.486 29.700 0.017 0.000 0.746 84 E HN 0.397 nan 8.360 nan 0.000 0.450 85 L N 0.447 121.681 121.223 0.018 0.000 2.109 85 L HA -0.041 4.299 4.340 -0.000 0.000 0.207 85 L C 2.270 179.149 176.870 0.014 0.000 1.086 85 L CA 1.538 56.388 54.840 0.016 0.000 0.760 85 L CB -1.098 40.973 42.059 0.019 0.000 0.910 85 L HN 0.070 nan 8.230 nan 0.000 0.437 86 A N -1.044 121.786 122.820 0.016 0.000 2.070 86 A HA -0.181 4.139 4.320 -0.000 0.000 0.220 86 A C 1.913 179.503 177.584 0.010 0.000 1.159 86 A CA 1.672 53.718 52.037 0.014 0.000 0.656 86 A CB -0.395 18.615 19.000 0.017 0.000 0.800 86 A HN 0.380 nan 8.150 nan 0.000 0.453 87 D N -0.542 119.863 120.400 0.009 0.000 2.249 87 D HA 0.044 4.684 4.640 -0.000 0.000 0.205 87 D C 0.860 177.162 176.300 0.005 0.000 0.962 87 D CA 0.532 54.536 54.000 0.006 0.000 0.860 87 D CB -0.107 40.697 40.800 0.006 0.000 0.955 87 D HN 0.293 nan 8.370 nan 0.000 0.505 88 S N 0.803 116.506 115.700 0.006 0.000 2.531 88 S HA 0.016 4.486 4.470 -0.000 0.000 0.279 88 S C 1.233 175.835 174.600 0.003 0.000 1.305 88 S CA -0.525 57.678 58.200 0.005 0.000 1.058 88 S CB 0.621 63.825 63.200 0.006 0.000 0.899 88 S HN -0.025 nan 8.310 nan 0.000 0.493 89 N N 3.287 121.988 118.700 0.002 0.000 2.289 89 N HA -0.077 4.663 4.740 -0.000 0.000 0.184 89 N C 0.743 176.253 175.510 0.000 0.000 1.016 89 N CA 0.835 53.885 53.050 0.000 0.000 0.872 89 N CB -0.221 38.266 38.487 -0.001 0.000 0.973 89 N HN 0.641 nan 8.380 nan 0.000 0.433 90 D N -0.476 119.925 120.400 0.001 0.000 2.371 90 D HA 0.021 4.660 4.640 -0.000 0.000 0.221 90 D C -0.393 175.908 176.300 0.003 0.000 0.986 90 D CA 0.333 54.335 54.000 0.002 0.000 0.899 90 D CB 0.452 41.254 40.800 0.003 0.000 0.902 90 D HN -0.072 nan 8.370 nan 0.000 0.530 91 V N 0.976 120.892 119.914 0.003 0.000 2.531 91 V HA 0.187 4.307 4.120 -0.000 0.000 0.301 91 V C 0.311 176.407 176.094 0.003 0.000 1.034 91 V CA -0.636 61.667 62.300 0.005 0.000 0.865 91 V CB 2.277 34.105 31.823 0.008 0.000 0.995 91 V HN -0.139 nan 8.190 nan 0.000 0.424 92 D N 2.996 123.398 120.400 0.002 0.000 2.380 92 D HA 0.267 4.907 4.640 -0.000 0.000 0.212 92 D C 0.766 177.069 176.300 0.004 0.000 1.021 92 D CA 1.022 55.023 54.000 0.001 0.000 0.884 92 D CB 1.578 42.377 40.800 -0.003 0.000 1.001 92 D HN 0.713 nan 8.370 nan 0.000 0.506 93 G N 0.119 108.922 108.800 0.006 0.000 2.698 93 G HA2 0.581 4.541 3.960 -0.000 0.000 0.293 93 G HA3 0.581 4.541 3.960 -0.000 0.000 0.293 93 G C -1.625 173.282 174.900 0.012 0.000 1.437 93 G CA -0.608 44.498 45.100 0.010 0.000 0.852 93 G HN -0.033 nan 8.290 nan 0.000 0.499 94 I N 0.755 121.336 120.570 0.018 0.000 2.465 94 I HA 0.548 4.718 4.170 -0.000 0.000 0.291 94 I C -0.170 175.960 176.117 0.022 0.000 1.014 94 I CA -1.239 60.073 61.300 0.021 0.000 1.093 94 I CB 2.195 40.212 38.000 0.028 0.000 1.267 94 I HN 0.408 nan 8.210 nan 0.000 0.431 95 V N 7.248 127.174 119.914 0.020 0.000 2.555 95 V HA 0.651 4.771 4.120 -0.000 0.000 0.302 95 V C -0.742 175.371 176.094 0.032 0.000 1.038 95 V CA -0.350 61.962 62.300 0.020 0.000 0.887 95 V CB 1.810 33.639 31.823 0.010 0.000 0.991 95 V HN 0.593 nan 8.190 nan 0.000 0.434 96 I N 5.804 126.399 120.570 0.041 0.000 2.382 96 I HA 0.409 4.579 4.170 -0.000 0.000 0.286 96 I C 0.354 176.515 176.117 0.074 0.000 1.002 96 I CA -0.412 60.926 61.300 0.064 0.000 1.135 96 I CB 2.135 40.192 38.000 0.095 0.000 1.288 96 I HN 0.843 nan 8.210 nan 0.000 0.448 97 T N 2.393 116.988 114.554 0.069 0.000 2.817 97 T HA 0.412 4.762 4.350 -0.000 0.000 0.293 97 T C -0.484 174.288 174.700 0.119 0.000 0.964 97 T CA -0.393 61.751 62.100 0.074 0.000 1.085 97 T CB 1.126 70.022 68.868 0.046 0.000 0.921 97 T HN 0.528 nan 8.240 nan 0.000 0.502 98 H N 1.018 120.090 119.070 0.002 0.000 2.961 98 H HA 0.512 5.068 4.556 -0.000 0.000 0.371 98 H C 0.315 175.654 175.328 0.019 0.000 1.190 98 H CA -0.337 55.717 56.048 0.011 0.000 1.138 98 H CB 1.816 31.584 29.762 0.009 0.000 1.816 98 H HN 1.038 nan 8.280 nan 0.000 0.551 99 G N 0.374 109.277 108.800 0.171 0.000 2.544 99 G HA2 0.124 4.084 3.960 -0.000 0.000 0.242 99 G HA3 0.124 4.084 3.960 -0.000 0.000 0.242 99 G C 1.104 176.178 174.900 0.290 0.000 1.247 99 G CA 0.309 45.512 45.100 0.171 0.000 0.840 99 G HN 0.679 nan 8.290 nan 0.000 0.578 100 T N -1.028 113.665 114.554 0.233 0.000 2.995 100 T HA -0.081 4.269 4.350 -0.000 0.000 0.269 100 T C 1.501 176.389 174.700 0.313 0.000 1.091 100 T CA 1.451 63.751 62.100 0.335 0.000 1.128 100 T CB -0.111 69.003 68.868 0.410 0.000 0.891 100 T HN 0.363 nan 8.240 nan 0.000 0.492 101 D N 2.360 122.878 120.400 0.197 0.000 2.133 101 D HA -0.085 4.555 4.640 -0.000 0.000 0.195 101 D C 2.064 178.452 176.300 0.146 0.000 0.997 101 D CA 2.154 56.234 54.000 0.134 0.000 0.840 101 D CB -0.323 40.530 40.800 0.088 0.000 0.947 101 D HN 0.723 nan 8.370 nan 0.000 0.452 102 T N -2.030 112.639 114.554 0.191 0.000 3.182 102 T HA 0.140 4.489 4.350 -0.000 0.000 0.277 102 T C 1.438 176.205 174.700 0.112 0.000 1.013 102 T CA -0.447 61.753 62.100 0.167 0.000 0.900 102 T CB 0.010 68.971 68.868 0.154 0.000 1.098 102 T HN -0.002 nan 8.240 nan 0.000 0.543 103 L N 3.015 124.273 121.223 0.058 0.000 2.043 103 L HA -0.104 4.236 4.340 -0.000 0.000 0.212 103 L C 2.309 179.126 176.870 -0.088 0.000 1.075 103 L CA 2.591 57.264 54.840 -0.278 0.000 0.752 103 L CB -1.278 40.662 42.059 -0.199 0.000 0.891 103 L HN 0.644 nan 8.230 nan 0.000 0.432 104 E N -0.766 119.509 120.200 0.124 0.000 2.204 104 E HA -0.241 4.109 4.350 -0.000 0.000 0.195 104 E C 1.653 178.335 176.600 0.136 0.000 0.990 104 E CA 1.481 57.968 56.400 0.147 0.000 0.821 104 E CB -0.386 29.435 29.700 0.201 0.000 0.750 104 E HN 0.754 nan 8.360 nan 0.000 0.477 105 E N 0.672 120.942 120.200 0.117 0.000 2.060 105 E HA -0.059 4.291 4.350 -0.000 0.000 0.189 105 E C 2.119 178.810 176.600 0.152 0.000 0.974 105 E CA 1.497 57.987 56.400 0.150 0.000 0.808 105 E CB -0.013 29.756 29.700 0.115 0.000 0.768 105 E HN 0.231 nan 8.360 nan 0.000 0.453 106 T N 1.376 115.978 114.554 0.080 0.000 2.788 106 T HA -0.162 4.188 4.350 -0.000 0.000 0.268 106 T C 2.049 176.836 174.700 0.145 0.000 1.044 106 T CA 1.180 63.352 62.100 0.121 0.000 1.139 106 T CB -0.254 68.649 68.868 0.058 0.000 0.867 106 T HN 0.225 nan 8.240 nan 0.000 0.454 107 A N 0.621 123.483 122.820 0.071 0.000 1.940 107 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 107 A C 2.135 179.845 177.584 0.211 0.000 1.176 107 A CA 1.475 53.572 52.037 0.099 0.000 0.631 107 A CB -0.907 18.113 19.000 0.033 0.000 0.814 107 A HN 0.529 nan 8.150 nan 0.000 0.446 108 Y N -0.980 119.377 120.300 0.095 0.000 2.220 108 Y HA -0.092 4.458 4.550 -0.000 0.000 0.291 108 Y C 1.967 177.941 175.900 0.124 0.000 1.129 108 Y CA 0.864 59.029 58.100 0.108 0.000 1.161 108 Y CB -0.890 37.636 38.460 0.110 0.000 0.997 108 Y HN 0.362 nan 8.280 nan 0.000 0.522 109 F N 0.292 120.251 119.950 0.015 0.000 2.069 109 F HA -0.261 4.266 4.527 -0.000 0.000 0.298 109 F C 1.995 177.762 175.800 -0.054 0.000 1.113 109 F CA 1.959 59.900 58.000 -0.098 0.000 1.214 109 F CB -0.707 38.267 39.000 -0.043 0.000 0.978 109 F HN 0.005 nan 8.300 nan 0.000 0.474 110 L N -0.059 121.178 121.223 0.025 0.000 2.083 110 L HA -0.217 4.123 4.340 -0.000 0.000 0.209 110 L C 2.116 178.964 176.870 -0.036 0.000 1.083 110 L CA 1.690 56.505 54.840 -0.041 0.000 0.752 110 L CB -0.905 41.208 42.059 0.090 0.000 0.899 110 L HN 0.149 nan 8.230 nan 0.000 0.433 111 D N 0.128 120.560 120.400 0.053 0.000 2.218 111 D HA -0.149 4.490 4.640 -0.000 0.000 0.204 111 D C 2.179 178.545 176.300 0.109 0.000 0.976 111 D CA 1.083 55.163 54.000 0.134 0.000 0.853 111 D CB 0.124 41.089 40.800 0.274 0.000 0.939 111 D HN 0.234 nan 8.370 nan 0.000 0.481 112 L N -0.946 120.239 121.223 -0.062 0.000 2.249 112 L HA 0.079 4.419 4.340 -0.000 0.000 0.207 112 L C 1.998 178.824 176.870 -0.073 0.000 1.090 112 L CA 1.344 56.136 54.840 -0.080 0.000 0.802 112 L CB -0.003 41.827 42.059 -0.381 0.000 0.947 112 L HN 0.134 nan 8.230 nan 0.000 0.453 113 T N -3.843 110.568 114.554 -0.238 0.000 3.040 113 T HA 0.209 4.559 4.350 -0.000 0.000 0.266 113 T C 0.424 175.054 174.700 -0.116 0.000 1.005 113 T CA -0.258 61.724 62.100 -0.198 0.000 0.906 113 T CB 0.336 68.931 68.868 -0.455 0.000 1.082 113 T HN -0.169 nan 8.240 nan 0.000 0.531 114 L N 3.215 124.394 121.223 -0.073 0.000 2.314 114 L HA 0.427 4.767 4.340 -0.000 0.000 0.275 114 L C 0.203 177.078 176.870 0.008 0.000 1.068 114 L CA -0.158 54.667 54.840 -0.024 0.000 0.894 114 L CB 0.000 42.049 42.059 -0.017 0.000 1.275 114 L HN 0.370 nan 8.230 nan 0.000 0.432 115 N N 2.354 121.055 118.700 0.003 0.000 2.892 115 N HA 0.002 4.742 4.740 -0.000 0.000 0.300 115 N C -0.078 175.436 175.510 0.007 0.000 1.211 115 N CA 0.213 53.264 53.050 0.003 0.000 1.158 115 N CB 0.404 38.887 38.487 -0.007 0.000 1.455 115 N HN 0.480 nan 8.380 nan 0.000 0.524 116 T N -0.474 114.091 114.554 0.019 0.000 2.889 116 T HA 0.090 4.440 4.350 -0.000 0.000 0.315 116 T C -0.049 174.670 174.700 0.031 0.000 1.291 116 T CA -0.750 61.361 62.100 0.018 0.000 1.028 116 T CB 1.330 70.209 68.868 0.018 0.000 1.235 116 T HN 0.345 nan 8.240 nan 0.000 0.491 117 D N 1.951 122.363 120.400 0.021 0.000 2.369 117 D HA 0.129 4.769 4.640 -0.000 0.000 0.211 117 D C 0.218 176.530 176.300 0.021 0.000 1.077 117 D CA -0.133 53.883 54.000 0.027 0.000 0.842 117 D CB 0.189 40.994 40.800 0.008 0.000 0.947 117 D HN 0.403 nan 8.370 nan 0.000 0.509 118 K N 1.536 121.947 120.400 0.019 0.000 2.382 118 K HA 0.218 4.538 4.320 -0.000 0.000 0.275 118 K C -2.412 174.204 176.600 0.027 0.000 1.009 118 K CA -1.424 54.873 56.287 0.016 0.000 0.970 118 K CB 0.374 32.883 32.500 0.014 0.000 0.934 118 K HN 0.027 nan 8.250 nan 0.000 0.479 119 P HA 0.044 nan 4.420 nan 0.000 0.267 119 P C -0.724 176.600 177.300 0.039 0.000 1.205 119 P CA 0.413 63.537 63.100 0.039 0.000 0.765 119 P CB 0.321 32.048 31.700 0.045 0.000 0.828 120 I N 3.440 124.037 120.570 0.045 0.000 2.382 120 I HA 0.303 4.473 4.170 -0.000 0.000 0.286 120 I C -0.438 175.702 176.117 0.039 0.000 1.002 120 I CA -0.858 60.467 61.300 0.042 0.000 1.135 120 I CB 1.854 39.882 38.000 0.047 0.000 1.288 120 I HN -0.035 nan 8.210 nan 0.000 0.448 121 V N 6.853 126.785 119.914 0.030 0.000 2.448 121 V HA 0.416 4.535 4.120 -0.000 0.000 0.295 121 V C -0.268 175.829 176.094 0.007 0.000 1.025 121 V CA -0.828 61.483 62.300 0.017 0.000 0.859 121 V CB 2.264 34.095 31.823 0.012 0.000 0.988 121 V HN 0.493 nan 8.190 nan 0.000 0.431 122 V N 6.422 126.326 119.914 -0.017 0.000 2.435 122 V HA 0.880 5.000 4.120 -0.000 0.000 0.290 122 V C -0.802 175.245 176.094 -0.079 0.000 1.030 122 V CA -0.160 62.119 62.300 -0.036 0.000 0.881 122 V CB 1.803 33.601 31.823 -0.042 0.000 0.983 122 V HN 0.751 nan 8.190 nan 0.000 0.445 123 V N 5.789 125.670 119.914 -0.055 0.000 2.925 123 V HA 1.043 5.163 4.120 -0.000 0.000 0.311 123 V C 0.191 176.257 176.094 -0.048 0.000 1.104 123 V CA 0.521 62.774 62.300 -0.078 0.000 0.954 123 V CB 2.043 33.846 31.823 -0.034 0.000 1.022 123 V HN 1.327 nan 8.190 nan 0.000 0.427 124 G N 2.532 111.287 108.800 -0.076 0.000 2.975 124 G HA2 0.732 4.692 3.960 -0.000 0.000 0.291 124 G HA3 0.732 4.692 3.960 -0.000 0.000 0.291 124 G C -1.266 173.647 174.900 0.021 0.000 1.334 124 G CA -0.482 44.615 45.100 -0.004 0.000 0.843 124 G HN 0.891 nan 8.290 nan 0.000 0.548 125 S N -0.515 115.222 115.700 0.062 0.000 2.541 125 S HA 0.410 4.880 4.470 -0.000 0.000 0.280 125 S C 0.699 175.360 174.600 0.101 0.000 1.112 125 S CA -0.663 57.581 58.200 0.072 0.000 0.925 125 S CB 1.834 65.070 63.200 0.060 0.000 1.067 125 S HN 0.426 nan 8.310 nan 0.000 0.479 126 M N 1.321 120.980 119.600 0.098 0.000 2.435 126 M HA 0.204 4.684 4.480 -0.000 0.000 0.265 126 M C 0.369 176.705 176.300 0.060 0.000 1.104 126 M CA 1.157 56.513 55.300 0.094 0.000 1.140 126 M CB -0.462 32.196 32.600 0.096 0.000 1.372 126 M HN 0.466 nan 8.290 nan 0.000 0.456 127 R N 0.664 121.195 120.500 0.051 0.000 2.711 127 R HA 0.439 4.779 4.340 -0.000 0.000 0.284 127 R C -2.443 173.879 176.300 0.037 0.000 0.968 127 R CA -1.802 54.320 56.100 0.037 0.000 0.924 127 R CB 1.092 31.409 30.300 0.029 0.000 1.162 127 R HN -0.054 nan 8.270 nan 0.000 0.465 128 P HA -0.019 nan 4.420 nan 0.000 0.272 128 P C 0.350 177.669 177.300 0.032 0.000 1.223 128 P CA -0.042 63.077 63.100 0.032 0.000 0.784 128 P CB 0.727 32.443 31.700 0.026 0.000 0.923 129 G N 0.940 109.763 108.800 0.038 0.000 2.535 129 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.218 129 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.218 129 G C 1.222 176.143 174.900 0.034 0.000 1.122 129 G CA 1.120 46.245 45.100 0.041 0.000 0.769 129 G HN 0.629 nan 8.290 nan 0.000 0.549 130 T N -1.492 113.080 114.554 0.030 0.000 3.014 130 T HA 0.488 4.838 4.350 -0.000 0.000 0.263 130 T C 1.530 176.239 174.700 0.015 0.000 1.078 130 T CA 0.504 62.618 62.100 0.024 0.000 1.135 130 T CB 0.009 68.892 68.868 0.024 0.000 0.895 130 T HN 0.368 nan 8.240 nan 0.000 0.480 131 A N 1.882 124.711 122.820 0.015 0.000 2.492 131 A HA 0.511 4.830 4.320 -0.000 0.000 0.236 131 A C 0.573 178.162 177.584 0.007 0.000 1.078 131 A CA -0.285 51.759 52.037 0.011 0.000 0.773 131 A CB -0.262 18.746 19.000 0.014 0.000 1.023 131 A HN 0.544 nan 8.150 nan 0.000 0.504 132 M N 0.902 120.504 119.600 0.004 0.000 2.233 132 M HA 0.155 4.635 4.480 -0.000 0.000 0.350 132 M C 0.819 177.120 176.300 0.001 0.000 1.176 132 M CA 0.539 55.839 55.300 0.000 0.000 1.150 132 M CB 0.644 33.243 32.600 -0.002 0.000 1.530 132 M HN 0.893 nan 8.290 nan 0.000 0.459 133 S N 0.761 116.461 115.700 -0.001 0.000 3.581 133 S HA -0.158 4.312 4.470 -0.000 0.000 0.354 133 S C 0.155 174.759 174.600 0.006 0.000 1.059 133 S CA 0.407 58.607 58.200 -0.000 0.000 1.060 133 S CB -1.665 61.535 63.200 -0.001 0.000 0.908 133 S HN 0.927 nan 8.310 nan 0.000 0.475 134 A N 1.489 124.314 122.820 0.009 0.000 2.520 134 A HA 0.340 4.660 4.320 -0.000 0.000 0.245 134 A C 1.320 178.916 177.584 0.020 0.000 1.072 134 A CA 0.329 52.376 52.037 0.017 0.000 0.761 134 A CB 0.259 19.271 19.000 0.019 0.000 1.004 134 A HN 0.567 nan 8.150 nan 0.000 0.499 135 D N 2.757 123.173 120.400 0.028 0.000 2.323 135 D HA -0.037 4.603 4.640 -0.000 0.000 0.209 135 D C 1.470 177.792 176.300 0.038 0.000 0.973 135 D CA 1.047 55.066 54.000 0.032 0.000 0.874 135 D CB -0.660 40.163 40.800 0.039 0.000 0.930 135 D HN 0.556 nan 8.370 nan 0.000 0.521 136 G N 1.005 109.830 108.800 0.041 0.000 2.442 136 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.219 136 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.219 136 G C 1.581 176.514 174.900 0.054 0.000 1.141 136 G CA 0.933 46.061 45.100 0.047 0.000 0.763 136 G HN 0.225 nan 8.290 nan 0.000 0.554 137 M N -0.228 119.401 119.600 0.049 0.000 2.084 137 M HA -0.012 4.468 4.480 -0.000 0.000 0.259 137 M C 2.467 178.815 176.300 0.079 0.000 1.072 137 M CA 1.490 56.824 55.300 0.056 0.000 1.107 137 M CB -0.284 32.333 32.600 0.029 0.000 1.299 137 M HN 0.236 nan 8.290 nan 0.000 0.413 138 L N 0.237 121.492 121.223 0.054 0.000 2.046 138 L HA -0.279 4.060 4.340 -0.000 0.000 0.208 138 L C 1.998 178.938 176.870 0.116 0.000 1.077 138 L CA 1.566 56.450 54.840 0.073 0.000 0.747 138 L CB -0.808 41.270 42.059 0.033 0.000 0.896 138 L HN 0.413 nan 8.230 nan 0.000 0.432 139 N N 0.198 118.944 118.700 0.076 0.000 2.094 139 N HA -0.257 4.483 4.740 -0.000 0.000 0.191 139 N C 1.828 177.380 175.510 0.070 0.000 1.023 139 N CA 1.260 54.347 53.050 0.061 0.000 0.857 139 N CB -0.459 38.049 38.487 0.035 0.000 1.013 139 N HN 0.354 nan 8.380 nan 0.000 0.426 140 L N -0.472 120.802 121.223 0.084 0.000 2.056 140 L HA -0.197 4.143 4.340 -0.000 0.000 0.207 140 L C 2.206 179.135 176.870 0.099 0.000 1.078 140 L CA 1.259 56.146 54.840 0.079 0.000 0.749 140 L CB -0.342 41.768 42.059 0.086 0.000 0.901 140 L HN 0.176 nan 8.230 nan 0.000 0.433 141 Y N 1.057 121.367 120.300 0.017 0.000 2.128 141 Y HA -0.318 4.232 4.550 -0.000 0.000 0.284 141 Y C 2.268 178.177 175.900 0.015 0.000 1.154 141 Y CA 2.390 60.501 58.100 0.017 0.000 1.149 141 Y CB -0.367 38.103 38.460 0.017 0.000 0.976 141 Y HN 0.296 nan 8.280 nan 0.000 0.505 142 N N -0.262 118.531 118.700 0.155 0.000 2.223 142 N HA -0.184 4.556 4.740 -0.000 0.000 0.185 142 N C 1.931 177.429 175.510 -0.019 0.000 1.016 142 N CA 0.676 53.766 53.050 0.065 0.000 0.863 142 N CB -0.266 38.279 38.487 0.096 0.000 0.983 142 N HN 0.475 nan 8.380 nan 0.000 0.429 143 A N 0.807 123.620 122.820 -0.011 0.000 1.873 143 A HA -0.076 4.244 4.320 -0.000 0.000 0.215 143 A C 2.407 179.963 177.584 -0.046 0.000 1.186 143 A CA 1.073 53.098 52.037 -0.020 0.000 0.616 143 A CB -0.738 18.259 19.000 -0.006 0.000 0.823 143 A HN 0.075 nan 8.150 nan 0.000 0.442 144 V N 0.109 119.974 119.914 -0.082 0.000 2.295 144 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 144 V C 3.072 179.075 176.094 -0.152 0.000 1.049 144 V CA 1.986 64.217 62.300 -0.114 0.000 1.024 144 V CB -1.476 30.264 31.823 -0.138 0.000 0.648 144 V HN 0.613 nan 8.190 nan 0.000 0.447 145 A N -0.090 122.587 122.820 -0.239 0.000 1.892 145 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 145 A C 2.409 179.949 177.584 -0.072 0.000 1.188 145 A CA 2.454 54.378 52.037 -0.187 0.000 0.631 145 A CB -0.834 18.036 19.000 -0.217 0.000 0.822 145 A HN 0.350 nan 8.150 nan 0.000 0.447 146 V N -0.417 119.474 119.914 -0.038 0.000 2.358 146 V HA -0.197 3.923 4.120 -0.000 0.000 0.246 146 V C 3.021 179.139 176.094 0.039 0.000 1.047 146 V CA 1.855 64.168 62.300 0.022 0.000 1.035 146 V CB -1.151 30.686 31.823 0.024 0.000 0.658 146 V HN 0.629 nan 8.190 nan 0.000 0.452 147 A N -0.852 121.974 122.820 0.011 0.000 2.019 147 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 147 A C 2.431 180.016 177.584 0.003 0.000 1.164 147 A CA 2.028 54.072 52.037 0.013 0.000 0.644 147 A CB -0.492 18.510 19.000 0.003 0.000 0.805 147 A HN 0.483 nan 8.150 nan 0.000 0.449 148 S N -0.607 115.086 115.700 -0.013 0.000 2.461 148 S HA -0.016 4.454 4.470 -0.000 0.000 0.228 148 S C 0.848 175.444 174.600 -0.008 0.000 1.005 148 S CA 0.034 58.222 58.200 -0.019 0.000 0.942 148 S CB -0.399 62.775 63.200 -0.043 0.000 0.776 148 S HN 0.743 nan 8.310 nan 0.000 0.514 149 N N 1.486 120.191 118.700 0.008 0.000 2.472 149 N HA 0.069 4.809 4.740 -0.000 0.000 0.277 149 N C 1.286 176.805 175.510 0.015 0.000 1.081 149 N CA -0.323 52.739 53.050 0.020 0.000 0.973 149 N CB 0.545 39.065 38.487 0.056 0.000 1.105 149 N HN 0.120 nan 8.380 nan 0.000 0.470 150 K N 3.091 123.487 120.400 -0.007 0.000 2.152 150 K HA -0.187 4.133 4.320 -0.000 0.000 0.206 150 K C 0.020 176.587 176.600 -0.056 0.000 1.048 150 K CA 1.467 57.737 56.287 -0.028 0.000 0.933 150 K CB 0.077 32.557 32.500 -0.033 0.000 0.721 150 K HN 0.581 nan 8.250 nan 0.000 0.447 151 D N 1.011 121.379 120.400 -0.053 0.000 2.310 151 D HA -0.039 4.601 4.640 -0.000 0.000 0.212 151 D C 1.436 177.612 176.300 -0.207 0.000 0.965 151 D CA 0.810 54.723 54.000 -0.146 0.000 0.879 151 D CB 0.168 40.908 40.800 -0.100 0.000 0.921 151 D HN 0.268 nan 8.370 nan 0.000 0.510 152 S N 0.162 115.848 115.700 -0.023 0.000 2.496 152 S HA 0.031 4.501 4.470 -0.000 0.000 0.224 152 S C 0.872 175.446 174.600 -0.042 0.000 0.996 152 S CA -0.024 58.204 58.200 0.046 0.000 0.927 152 S CB 0.399 63.700 63.200 0.167 0.000 0.774 152 S HN 0.229 nan 8.310 nan 0.000 0.524 153 R N 0.749 121.212 120.500 -0.061 0.000 2.590 153 R HA 0.364 4.704 4.340 -0.000 0.000 0.274 153 R C 1.293 177.553 176.300 -0.068 0.000 1.061 153 R CA 0.631 56.705 56.100 -0.043 0.000 1.081 153 R CB -0.054 30.221 30.300 -0.041 0.000 0.984 153 R HN 0.277 nan 8.270 nan 0.000 0.448 154 G N 1.525 110.318 108.800 -0.011 0.000 2.153 154 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.252 154 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.252 154 G C 0.554 175.487 174.900 0.055 0.000 0.994 154 G CA 0.136 45.257 45.100 0.034 0.000 0.698 154 G HN 0.533 nan 8.290 nan 0.000 0.521 155 K N 0.161 120.539 120.400 -0.037 0.000 2.358 155 K HA 0.451 4.771 4.320 -0.000 0.000 0.200 155 K C 1.379 177.781 176.600 -0.330 0.000 1.030 155 K CA 0.783 56.988 56.287 -0.136 0.000 1.097 155 K CB 0.793 33.234 32.500 -0.099 0.000 0.862 155 K HN 1.663 nan 8.250 nan 0.000 0.534 156 G N 0.801 109.435 108.800 -0.276 0.000 2.566 156 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.599 156 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.599 156 G C -0.788 174.086 174.900 -0.043 0.000 1.292 156 G CA -0.716 44.200 45.100 -0.307 0.000 0.922 156 G HN -0.090 nan 8.290 nan 0.000 0.514 157 V N 0.838 120.762 119.914 0.017 0.000 2.614 157 V HA 0.542 4.661 4.120 -0.000 0.000 0.291 157 V C 0.951 177.072 176.094 0.045 0.000 1.049 157 V CA 0.066 62.396 62.300 0.050 0.000 1.038 157 V CB 0.908 32.777 31.823 0.077 0.000 0.980 157 V HN 0.652 nan 8.190 nan 0.000 0.481 158 L N 5.226 126.477 121.223 0.047 0.000 2.333 158 L HA 0.747 5.087 4.340 -0.000 0.000 0.269 158 L C -0.441 176.431 176.870 0.004 0.000 1.010 158 L CA -0.922 53.946 54.840 0.046 0.000 0.818 158 L CB 2.037 44.147 42.059 0.085 0.000 1.306 158 L HN 0.508 nan 8.230 nan 0.000 0.430 159 V N 0.283 120.184 119.914 -0.022 0.000 2.448 159 V HA 0.643 4.763 4.120 -0.000 0.000 0.295 159 V C -0.105 175.942 176.094 -0.077 0.000 1.025 159 V CA -0.020 62.229 62.300 -0.085 0.000 0.859 159 V CB 1.770 33.489 31.823 -0.172 0.000 0.988 159 V HN 0.854 nan 8.190 nan 0.000 0.431 160 T N 4.793 119.300 114.554 -0.077 0.000 3.154 160 T HA 0.669 5.018 4.350 -0.000 0.000 0.381 160 T C -0.495 174.176 174.700 -0.048 0.000 1.368 160 T CA -0.438 61.631 62.100 -0.052 0.000 1.155 160 T CB 0.157 69.006 68.868 -0.031 0.000 1.120 160 T HN 0.709 nan 8.240 nan 0.000 0.570 161 M N 2.809 122.381 119.600 -0.046 0.000 2.530 161 M HA 0.471 4.951 4.480 -0.000 0.000 0.307 161 M C 0.276 176.589 176.300 0.021 0.000 1.161 161 M CA -0.713 54.576 55.300 -0.018 0.000 0.903 161 M CB 1.965 34.535 32.600 -0.050 0.000 1.711 161 M HN 0.672 nan 8.290 nan 0.000 0.451 162 N N 1.884 120.605 118.700 0.034 0.000 2.735 162 N HA -0.196 4.544 4.740 -0.000 0.000 0.248 162 N C -0.807 174.716 175.510 0.021 0.000 1.083 162 N CA 1.397 54.468 53.050 0.035 0.000 0.703 162 N CB -0.956 37.562 38.487 0.052 0.000 1.005 162 N HN 0.895 nan 8.380 nan 0.000 0.550 163 D N -2.743 117.669 120.400 0.021 0.000 3.079 163 D HA -0.212 4.428 4.640 -0.000 0.000 0.214 163 D C -0.425 175.879 176.300 0.006 0.000 1.145 163 D CA 1.665 55.677 54.000 0.019 0.000 0.958 163 D CB -1.252 39.558 40.800 0.017 0.000 1.117 163 D HN 0.819 nan 8.370 nan 0.000 0.416 164 E N -0.334 119.863 120.200 -0.004 0.000 2.235 164 E HA 0.673 5.023 4.350 -0.000 0.000 0.265 164 E C 0.270 176.840 176.600 -0.050 0.000 0.940 164 E CA -0.828 55.559 56.400 -0.020 0.000 0.819 164 E CB 1.833 31.531 29.700 -0.003 0.000 1.206 164 E HN 0.056 nan 8.360 nan 0.000 0.409 165 I N 2.516 123.030 120.570 -0.093 0.000 2.354 165 I HA 0.173 4.342 4.170 -0.000 0.000 0.286 165 I C -0.235 175.847 176.117 -0.057 0.000 1.007 165 I CA -0.559 60.661 61.300 -0.133 0.000 1.167 165 I CB 0.904 38.688 38.000 -0.360 0.000 1.320 165 I HN 0.193 nan 8.210 nan 0.000 0.458 166 Q N 3.441 123.234 119.800 -0.012 0.000 2.306 166 Q HA 0.357 4.696 4.340 -0.000 0.000 0.265 166 Q C -0.395 175.634 176.000 0.048 0.000 1.022 166 Q CA -0.531 55.292 55.803 0.033 0.000 0.853 166 Q CB 2.675 31.436 28.738 0.037 0.000 1.327 166 Q HN 0.586 nan 8.270 nan 0.000 0.449 167 S N 0.282 116.027 115.700 0.075 0.000 2.505 167 S HA 0.216 4.686 4.470 -0.000 0.000 0.276 167 S C 1.275 175.912 174.600 0.062 0.000 1.274 167 S CA 0.161 58.406 58.200 0.075 0.000 1.053 167 S CB 0.445 63.701 63.200 0.093 0.000 0.919 167 S HN 0.753 nan 8.310 nan 0.000 0.490 168 G N 4.645 113.481 108.800 0.060 0.000 2.479 168 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.220 168 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.220 168 G C 1.428 176.378 174.900 0.084 0.000 1.115 168 G CA 0.705 45.849 45.100 0.075 0.000 0.757 168 G HN 0.769 nan 8.290 nan 0.000 0.560 169 R N 1.131 121.664 120.500 0.055 0.000 2.061 169 R HA -0.076 4.264 4.340 -0.000 0.000 0.230 169 R C 1.392 177.548 176.300 -0.240 0.000 1.140 169 R CA 1.983 58.000 56.100 -0.139 0.000 0.940 169 R CB -0.209 30.066 30.300 -0.041 0.000 0.839 169 R HN 0.432 nan 8.270 nan 0.000 0.429 170 D N -0.338 120.044 120.400 -0.030 0.000 2.431 170 D HA 0.056 4.695 4.640 -0.000 0.000 0.213 170 D C 0.205 176.538 176.300 0.055 0.000 1.130 170 D CA -0.398 53.616 54.000 0.022 0.000 0.834 170 D CB 0.379 41.285 40.800 0.176 0.000 0.985 170 D HN 0.020 nan 8.370 nan 0.000 0.504 171 V N 0.343 120.301 119.914 0.073 0.000 2.740 171 V HA 0.415 4.535 4.120 -0.000 0.000 0.303 171 V C -0.159 176.028 176.094 0.154 0.000 1.054 171 V CA 0.227 62.602 62.300 0.124 0.000 1.106 171 V CB 1.272 33.179 31.823 0.139 0.000 0.957 171 V HN 0.325 nan 8.190 nan 0.000 0.486 172 S N 5.004 120.790 115.700 0.144 0.000 2.546 172 S HA 0.420 4.890 4.470 -0.000 0.000 0.274 172 S C -0.753 173.768 174.600 -0.132 0.000 1.121 172 S CA -0.900 57.344 58.200 0.072 0.000 0.887 172 S CB 1.483 64.694 63.200 0.018 0.000 1.094 172 S HN 0.955 nan 8.310 nan 0.000 0.474 173 K N 2.566 122.745 120.400 -0.368 0.000 2.315 173 K HA 0.329 4.649 4.320 -0.000 0.000 0.291 173 K C 0.060 176.422 176.600 -0.397 0.000 1.074 173 K CA 0.017 55.781 56.287 -0.873 0.000 0.936 173 K CB 0.023 32.052 32.500 -0.785 0.000 1.049 173 K HN 0.519 nan 8.250 nan 0.000 0.471 174 S N 4.031 119.531 115.700 -0.333 0.000 2.520 174 S HA 0.253 4.722 4.470 -0.000 0.000 0.219 174 S C 0.211 174.721 174.600 -0.151 0.000 1.028 174 S CA -0.271 57.821 58.200 -0.180 0.000 0.921 174 S CB 0.324 63.447 63.200 -0.128 0.000 0.844 174 S HN 0.551 nan 8.310 nan 0.000 0.495 175 I N 2.206 122.669 120.570 -0.179 0.000 2.465 175 I HA 0.357 4.527 4.170 -0.000 0.000 0.291 175 I C -0.710 175.336 176.117 -0.119 0.000 1.014 175 I CA -0.720 60.508 61.300 -0.119 0.000 1.093 175 I CB 1.599 39.547 38.000 -0.086 0.000 1.267 175 I HN -0.013 nan 8.210 nan 0.000 0.431 176 N N 5.298 123.946 118.700 -0.086 0.000 2.483 176 N HA 0.508 5.248 4.740 -0.000 0.000 0.269 176 N C 1.073 176.555 175.510 -0.048 0.000 1.209 176 N CA 0.005 53.012 53.050 -0.072 0.000 0.969 176 N CB 1.649 40.100 38.487 -0.060 0.000 1.173 176 N HN 0.726 nan 8.380 nan 0.000 0.475 177 I N -1.576 118.975 120.570 -0.032 0.000 4.300 177 I HA -0.428 3.742 4.170 -0.000 0.000 0.079 177 I C 0.232 176.347 176.117 -0.004 0.000 0.562 177 I CA 1.481 62.772 61.300 -0.014 0.000 1.126 177 I CB -0.888 37.102 38.000 -0.016 0.000 1.002 177 I HN 0.475 nan 8.210 nan 0.000 0.174 178 K N 1.608 122.001 120.400 -0.012 0.000 2.258 178 K HA 0.182 4.502 4.320 -0.000 0.000 0.264 178 K C 1.429 178.040 176.600 0.019 0.000 1.007 178 K CA 0.675 56.961 56.287 -0.001 0.000 0.941 178 K CB 0.577 33.069 32.500 -0.013 0.000 0.966 178 K HN 0.452 nan 8.250 nan 0.000 0.480 179 T N -1.405 113.166 114.554 0.030 0.000 2.962 179 T HA -0.126 4.224 4.350 -0.000 0.000 0.270 179 T C 0.926 175.669 174.700 0.071 0.000 1.088 179 T CA 1.033 63.165 62.100 0.055 0.000 1.127 179 T CB -0.261 68.633 68.868 0.043 0.000 0.883 179 T HN 0.713 nan 8.240 nan 0.000 0.493 180 E N 1.412 121.639 120.200 0.045 0.000 2.365 180 E HA 0.525 4.874 4.350 -0.000 0.000 0.188 180 E C 1.948 178.568 176.600 0.033 0.000 1.102 180 E CA 0.195 56.622 56.400 0.045 0.000 0.927 180 E CB -0.291 29.417 29.700 0.012 0.000 1.073 180 E HN 0.574 nan 8.360 nan 0.000 0.467 181 A N 1.361 124.193 122.820 0.019 0.000 1.948 181 A HA -0.149 4.171 4.320 -0.000 0.000 0.220 181 A C 0.563 177.986 177.584 -0.268 0.000 1.177 181 A CA 0.839 52.793 52.037 -0.138 0.000 0.636 181 A CB -0.594 18.271 19.000 -0.226 0.000 0.815 181 A HN 0.311 nan 8.150 nan 0.000 0.449 182 F N 0.848 120.794 119.950 -0.007 0.000 2.444 182 F HA 0.391 4.918 4.527 -0.000 0.000 0.360 182 F C 0.679 176.470 175.800 -0.015 0.000 1.106 182 F CA 0.216 58.211 58.000 -0.008 0.000 1.170 182 F CB 0.811 39.809 39.000 -0.003 0.000 1.113 182 F HN -0.031 nan 8.300 nan 0.000 0.521 183 K N 1.475 121.922 120.400 0.078 0.000 2.480 183 K HA 0.550 4.870 4.320 -0.000 0.000 0.258 183 K C -1.033 175.585 176.600 0.029 0.000 0.990 183 K CA -0.954 55.355 56.287 0.036 0.000 0.857 183 K CB 2.365 34.848 32.500 -0.029 0.000 1.384 183 K HN 0.423 nan 8.250 nan 0.000 0.446 184 S N -0.191 115.512 115.700 0.005 0.000 2.500 184 S HA 0.487 4.957 4.470 -0.000 0.000 0.301 184 S C 0.544 175.060 174.600 -0.141 0.000 1.092 184 S CA -0.230 57.959 58.200 -0.018 0.000 1.030 184 S CB 1.505 64.742 63.200 0.062 0.000 1.031 184 S HN 0.613 nan 8.310 nan 0.000 0.483 185 A N 3.393 126.011 122.820 -0.336 0.000 2.121 185 A HA 0.048 4.368 4.320 -0.000 0.000 0.218 185 A C 0.922 178.078 177.584 -0.714 0.000 1.154 185 A CA 0.763 52.428 52.037 -0.620 0.000 0.679 185 A CB -0.537 17.819 19.000 -1.074 0.000 0.795 185 A HN 0.940 nan 8.150 nan 0.000 0.458 186 W N -0.835 120.485 121.300 0.033 0.000 3.220 186 W HA 0.454 5.114 4.660 -0.000 0.000 0.328 186 W C 1.186 177.728 176.519 0.039 0.000 1.205 186 W CA 0.378 57.746 57.345 0.039 0.000 1.773 186 W CB -0.027 29.459 29.460 0.043 0.000 1.086 186 W HN 0.570 nan 8.180 nan 0.000 0.622 187 G N 1.138 110.015 108.800 0.129 0.000 2.756 187 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.678 187 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.678 187 G C -2.751 172.212 174.900 0.105 0.000 1.349 187 G CA -1.417 43.736 45.100 0.088 0.000 0.847 187 G HN -0.180 nan 8.290 nan 0.000 0.548 188 P HA 0.436 nan 4.420 nan 0.000 0.274 188 P C 0.872 178.239 177.300 0.111 0.000 1.237 188 P CA -0.634 62.506 63.100 0.067 0.000 0.793 188 P CB 0.649 32.365 31.700 0.026 0.000 0.977 189 L N 0.069 121.356 121.223 0.106 0.000 2.270 189 L HA 0.313 4.653 4.340 -0.000 0.000 0.210 189 L C 1.394 178.358 176.870 0.157 0.000 1.104 189 L CA 1.400 56.350 54.840 0.184 0.000 0.804 189 L CB -1.292 40.910 42.059 0.238 0.000 0.937 189 L HN 0.723 nan 8.230 nan 0.000 0.450 190 G N -2.425 106.389 108.800 0.024 0.000 2.364 190 G HA2 0.422 4.382 3.960 -0.000 0.000 0.286 190 G HA3 0.422 4.382 3.960 -0.000 0.000 0.286 190 G C -1.320 173.578 174.900 -0.003 0.000 1.241 190 G CA -0.602 44.550 45.100 0.087 0.000 0.887 190 G HN -0.153 nan 8.290 nan 0.000 0.484 191 M N -0.243 119.378 119.600 0.035 0.000 2.575 191 M HA 0.623 5.103 4.480 -0.000 0.000 0.284 191 M C -1.410 174.927 176.300 0.061 0.000 1.253 191 M CA -1.018 54.305 55.300 0.039 0.000 0.861 191 M CB 2.871 35.533 32.600 0.103 0.000 1.733 191 M HN 0.674 nan 8.290 nan 0.000 0.462 192 V N 2.936 122.885 119.914 0.058 0.000 2.483 192 V HA 0.770 4.889 4.120 -0.000 0.000 0.297 192 V C -1.727 174.451 176.094 0.139 0.000 1.027 192 V CA -0.348 62.009 62.300 0.095 0.000 0.855 192 V CB 1.774 33.604 31.823 0.011 0.000 0.995 192 V HN 0.627 nan 8.190 nan 0.000 0.424 193 V N 5.268 125.317 119.914 0.225 0.000 2.525 193 V HA 0.586 4.706 4.120 -0.000 0.000 0.299 193 V C 0.118 176.328 176.094 0.194 0.000 1.034 193 V CA -0.568 61.835 62.300 0.171 0.000 0.863 193 V CB 1.299 33.188 31.823 0.110 0.000 0.999 193 V HN 1.032 nan 8.190 nan 0.000 0.423 194 E N 3.152 123.441 120.200 0.149 0.000 2.340 194 E HA -0.231 4.119 4.350 -0.000 0.000 0.240 194 E C 1.277 178.009 176.600 0.219 0.000 1.154 194 E CA 0.597 57.089 56.400 0.152 0.000 0.717 194 E CB -1.162 28.611 29.700 0.122 0.000 1.250 194 E HN 1.624 nan 8.360 nan 0.000 0.386 195 G N 0.059 109.036 108.800 0.295 0.000 2.216 195 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.269 195 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.269 195 G C 0.185 175.134 174.900 0.082 0.000 0.981 195 G CA 1.326 46.553 45.100 0.211 0.000 0.658 195 G HN 0.317 nan 8.290 nan 0.000 0.539 196 K N 0.408 120.859 120.400 0.085 0.000 2.138 196 K HA 0.590 4.910 4.320 -0.000 0.000 0.263 196 K C -0.285 176.245 176.600 -0.117 0.000 0.965 196 K CA -0.491 55.770 56.287 -0.043 0.000 0.868 196 K CB 1.715 34.140 32.500 -0.124 0.000 1.083 196 K HN 0.085 nan 8.250 nan 0.000 0.443 197 S N 1.694 117.251 115.700 -0.240 0.000 2.508 197 S HA 0.386 4.856 4.470 -0.000 0.000 0.284 197 S C -1.118 173.187 174.600 -0.492 0.000 1.192 197 S CA -0.622 57.422 58.200 -0.259 0.000 1.070 197 S CB 0.239 63.391 63.200 -0.081 0.000 1.004 197 S HN 0.337 nan 8.310 nan 0.000 0.493 198 Y N 0.681 120.827 120.300 -0.257 0.000 2.331 198 Y HA 0.400 4.950 4.550 -0.000 0.000 0.334 198 Y C -0.814 174.786 175.900 -0.500 0.000 0.960 198 Y CA -0.843 57.105 58.100 -0.254 0.000 1.130 198 Y CB 0.964 39.385 38.460 -0.065 0.000 1.164 198 Y HN 0.656 nan 8.280 nan 0.000 0.458 199 W N 3.690 124.815 121.300 -0.292 0.000 2.390 199 W HA 0.462 5.122 4.660 -0.000 0.000 0.312 199 W C -0.268 175.967 176.519 -0.473 0.000 1.123 199 W CA -0.436 56.775 57.345 -0.223 0.000 1.202 199 W CB 0.636 30.019 29.460 -0.129 0.000 1.251 199 W HN 0.533 nan 8.180 nan 0.000 0.511 200 F N 1.063 121.158 119.950 0.241 0.000 2.740 200 F HA 0.322 4.849 4.527 -0.000 0.000 0.304 200 F C 1.002 176.901 175.800 0.165 0.000 1.098 200 F CA -0.030 58.071 58.000 0.168 0.000 1.258 200 F CB 0.186 39.247 39.000 0.101 0.000 1.061 200 F HN -0.022 nan 8.300 nan 0.000 0.598 201 R N 0.310 121.026 120.500 0.361 0.000 2.764 201 R HA 0.644 4.984 4.340 -0.000 0.000 0.270 201 R C -1.366 175.089 176.300 0.259 0.000 1.014 201 R CA -0.671 55.586 56.100 0.261 0.000 0.904 201 R CB 2.118 32.557 30.300 0.231 0.000 1.236 201 R HN -0.011 nan 8.270 nan 0.000 0.466 202 L N 1.530 122.849 121.223 0.160 0.000 2.323 202 L HA 0.579 4.919 4.340 -0.000 0.000 0.265 202 L C -1.968 174.955 176.870 0.088 0.000 1.012 202 L CA -2.097 52.809 54.840 0.110 0.000 0.820 202 L CB 1.871 43.955 42.059 0.041 0.000 1.334 202 L HN 0.324 nan 8.230 nan 0.000 0.427 203 P HA 0.207 nan 4.420 nan 0.000 0.271 203 P C -0.344 176.989 177.300 0.055 0.000 1.218 203 P CA -0.276 62.859 63.100 0.058 0.000 0.780 203 P CB 1.139 32.850 31.700 0.019 0.000 0.901 204 A N 1.807 124.643 122.820 0.026 0.000 2.324 204 A HA 0.130 4.450 4.320 -0.000 0.000 0.220 204 A C 0.638 178.215 177.584 -0.011 0.000 1.209 204 A CA 0.421 52.452 52.037 -0.010 0.000 0.918 204 A CB 0.045 19.013 19.000 -0.055 0.000 0.959 204 A HN 0.316 nan 8.150 nan 0.000 0.507 205 K N 0.797 121.216 120.400 0.031 0.000 2.166 205 K HA 0.461 4.781 4.320 -0.000 0.000 0.245 205 K C -0.480 176.125 176.600 0.008 0.000 0.967 205 K CA -0.634 55.658 56.287 0.008 0.000 0.863 205 K CB 1.068 33.608 32.500 0.067 0.000 1.107 205 K HN 0.300 nan 8.250 nan 0.000 0.436 206 R N 2.137 122.502 120.500 -0.225 0.000 2.590 206 R HA 0.102 4.442 4.340 -0.000 0.000 0.274 206 R C 0.526 176.774 176.300 -0.087 0.000 1.061 206 R CA 0.233 56.111 56.100 -0.369 0.000 1.081 206 R CB 0.211 29.995 30.300 -0.860 0.000 0.984 206 R HN 0.759 nan 8.270 nan 0.000 0.448 207 H N -1.087 117.985 119.070 0.003 0.000 2.918 207 H HA 0.148 4.703 4.556 -0.000 0.000 0.303 207 H C 0.399 175.778 175.328 0.084 0.000 1.380 207 H CA -0.292 55.830 56.048 0.123 0.000 1.134 207 H CB 0.266 30.095 29.762 0.111 0.000 1.842 207 H HN 0.698 nan 8.280 nan 0.000 0.533 208 T N -0.743 113.941 114.554 0.218 0.000 1.863 208 T HA -0.400 3.949 4.350 -0.000 0.000 0.084 208 T C 1.977 176.677 174.700 0.001 0.000 1.787 208 T CA 3.897 66.074 62.100 0.128 0.000 0.730 208 T CB -2.154 66.852 68.868 0.230 0.000 0.778 208 T HN 1.303 nan 8.240 nan 0.000 0.392 209 V N 1.976 121.870 119.914 -0.034 0.000 2.794 209 V HA -0.074 4.046 4.120 -0.000 0.000 0.260 209 V C 1.874 177.900 176.094 -0.112 0.000 1.103 209 V CA 2.384 64.646 62.300 -0.064 0.000 1.125 209 V CB -1.760 30.031 31.823 -0.053 0.000 0.702 209 V HN 1.101 nan 8.190 nan 0.000 0.494 210 N N -0.308 118.279 118.700 -0.189 0.000 2.187 210 N HA 0.138 4.877 4.740 -0.000 0.000 0.212 210 N C 0.500 175.922 175.510 -0.148 0.000 1.152 210 N CA 0.409 53.341 53.050 -0.197 0.000 0.872 210 N CB 0.368 38.704 38.487 -0.252 0.000 1.025 210 N HN 0.414 nan 8.380 nan 0.000 0.514 211 S N 0.399 116.070 115.700 -0.049 0.000 2.565 211 S HA 0.041 4.510 4.470 -0.000 0.000 0.274 211 S C 0.998 175.568 174.600 -0.051 0.000 1.309 211 S CA -0.653 57.616 58.200 0.114 0.000 1.043 211 S CB 0.652 64.003 63.200 0.251 0.000 0.939 211 S HN 0.444 nan 8.310 nan 0.000 0.504 212 E N 2.932 122.995 120.200 -0.228 0.000 2.502 212 E HA 0.045 4.395 4.350 -0.000 0.000 0.194 212 E C -0.780 175.519 176.600 -0.503 0.000 1.062 212 E CA 0.152 56.307 56.400 -0.407 0.000 0.867 212 E CB -0.106 29.281 29.700 -0.522 0.000 0.888 212 E HN 0.515 nan 8.360 nan 0.000 0.510 213 F N 1.334 121.262 119.950 -0.038 0.000 2.458 213 F HA 0.457 4.984 4.527 -0.000 0.000 0.330 213 F C 0.089 175.837 175.800 -0.087 0.000 1.082 213 F CA -1.355 56.586 58.000 -0.097 0.000 0.995 213 F CB 1.402 40.291 39.000 -0.185 0.000 1.170 213 F HN -0.193 nan 8.300 nan 0.000 0.478 214 D N 1.771 122.233 120.400 0.103 0.000 2.736 214 D HA 0.178 4.818 4.640 -0.000 0.000 0.243 214 D C 0.550 176.854 176.300 0.006 0.000 1.304 214 D CA -0.404 53.613 54.000 0.028 0.000 0.934 214 D CB 1.527 42.335 40.800 0.014 0.000 1.382 214 D HN 0.407 nan 8.370 nan 0.000 0.571 215 I N 4.073 124.624 120.570 -0.031 0.000 2.399 215 I HA -0.209 3.961 4.170 -0.000 0.000 0.254 215 I C 1.769 177.896 176.117 0.017 0.000 1.146 215 I CA 1.706 62.995 61.300 -0.018 0.000 1.412 215 I CB -0.001 37.981 38.000 -0.029 0.000 1.076 215 I HN 0.399 nan 8.210 nan 0.000 0.432 216 K N -0.301 120.107 120.400 0.014 0.000 2.211 216 K HA -0.099 4.221 4.320 -0.000 0.000 0.203 216 K C 1.531 178.143 176.600 0.020 0.000 1.050 216 K CA 0.940 57.237 56.287 0.017 0.000 0.945 216 K CB -0.011 32.496 32.500 0.011 0.000 0.732 216 K HN 0.359 nan 8.250 nan 0.000 0.451 217 Q N -0.036 119.778 119.800 0.023 0.000 2.319 217 Q HA 0.177 4.517 4.340 -0.000 0.000 0.202 217 Q C 0.072 176.092 176.000 0.034 0.000 0.896 217 Q CA 0.341 56.160 55.803 0.026 0.000 0.942 217 Q CB 0.372 29.127 28.738 0.029 0.000 1.083 217 Q HN 0.285 nan 8.270 nan 0.000 0.510 218 I N 1.562 122.154 120.570 0.038 0.000 2.321 218 I HA 0.076 4.245 4.170 -0.000 0.000 0.291 218 I C 0.676 176.821 176.117 0.047 0.000 0.998 218 I CA -0.105 61.222 61.300 0.046 0.000 1.227 218 I CB 1.524 39.558 38.000 0.057 0.000 1.368 218 I HN -0.047 nan 8.210 nan 0.000 0.466 219 S N 1.991 117.714 115.700 0.038 0.000 2.578 219 S HA 0.274 4.744 4.470 -0.000 0.000 0.228 219 S C 0.433 175.050 174.600 0.029 0.000 1.022 219 S CA -0.390 57.830 58.200 0.032 0.000 0.967 219 S CB 0.581 63.796 63.200 0.024 0.000 0.914 219 S HN 0.513 nan 8.310 nan 0.000 0.515 220 S N 0.140 115.858 115.700 0.030 0.000 2.570 220 S HA 0.745 5.215 4.470 -0.000 0.000 0.270 220 S C -2.337 172.275 174.600 0.021 0.000 1.149 220 S CA -0.553 57.659 58.200 0.021 0.000 0.837 220 S CB 1.543 64.751 63.200 0.014 0.000 1.124 220 S HN 0.226 nan 8.310 nan 0.000 0.465 221 L N 3.776 125.003 121.223 0.008 0.000 2.362 221 L HA 0.687 5.026 4.340 -0.000 0.000 0.275 221 L C -2.206 174.661 176.870 -0.006 0.000 0.998 221 L CA -1.685 53.157 54.840 0.002 0.000 0.820 221 L CB 1.527 43.582 42.059 -0.007 0.000 1.270 221 L HN 0.490 nan 8.230 nan 0.000 0.415 222 P HA 0.060 nan 4.420 nan 0.000 0.269 222 P C -1.125 176.173 177.300 -0.003 0.000 1.215 222 P CA -0.310 62.790 63.100 -0.000 0.000 0.780 222 P CB 0.432 32.134 31.700 0.004 0.000 0.898 223 Q N 0.876 120.676 119.800 -0.000 0.000 2.304 223 Q HA 0.399 4.738 4.340 -0.000 0.000 0.260 223 Q C -1.243 174.760 176.000 0.005 0.000 0.965 223 Q CA -0.352 55.450 55.803 -0.002 0.000 0.898 223 Q CB 0.503 29.241 28.738 0.000 0.000 1.196 223 Q HN 0.209 nan 8.270 nan 0.000 0.402 224 V N 4.244 124.161 119.914 0.005 0.000 2.760 224 V HA 0.467 4.587 4.120 -0.000 0.000 0.309 224 V C -0.844 175.259 176.094 0.014 0.000 1.077 224 V CA -0.845 61.465 62.300 0.017 0.000 0.910 224 V CB 2.243 34.083 31.823 0.029 0.000 1.008 224 V HN 0.872 nan 8.190 nan 0.000 0.424 225 D N 2.659 123.068 120.400 0.015 0.000 2.523 225 D HA 0.664 5.304 4.640 -0.000 0.000 0.236 225 D C -1.022 175.281 176.300 0.005 0.000 1.094 225 D CA -0.316 53.687 54.000 0.005 0.000 0.942 225 D CB 2.997 43.793 40.800 -0.006 0.000 1.447 225 D HN 0.339 nan 8.370 nan 0.000 0.479 226 I N 0.699 121.266 120.570 -0.004 0.000 2.509 226 I HA 0.588 4.757 4.170 -0.000 0.000 0.293 226 I C -0.346 175.740 176.117 -0.052 0.000 1.020 226 I CA -0.861 60.437 61.300 -0.003 0.000 1.088 226 I CB 1.997 40.020 38.000 0.038 0.000 1.267 226 I HN 0.252 nan 8.210 nan 0.000 0.430 227 A N 5.236 127.986 122.820 -0.117 0.000 2.342 227 A HA 0.655 4.975 4.320 -0.000 0.000 0.323 227 A C -1.592 175.969 177.584 -0.039 0.000 1.125 227 A CA -0.395 51.485 52.037 -0.261 0.000 0.785 227 A CB 1.005 19.407 19.000 -0.998 0.000 1.221 227 A HN 0.621 nan 8.150 nan 0.000 0.463 228 Y N 1.267 121.535 120.300 -0.053 0.000 2.334 228 Y HA 0.565 5.115 4.550 -0.000 0.000 0.328 228 Y C 0.689 176.768 175.900 0.299 0.000 1.130 228 Y CA 0.337 58.514 58.100 0.128 0.000 1.163 228 Y CB 1.704 40.238 38.460 0.124 0.000 1.207 228 Y HN 0.644 nan 8.280 nan 0.000 0.471 229 S N 4.670 120.432 115.700 0.103 0.000 2.532 229 S HA 0.792 5.262 4.470 -0.000 0.000 0.301 229 S C -1.713 173.043 174.600 0.259 0.000 1.083 229 S CA -0.258 58.010 58.200 0.113 0.000 1.025 229 S CB 0.519 63.738 63.200 0.032 0.000 1.056 229 S HN 0.633 nan 8.310 nan 0.000 0.494 230 Y N -0.435 119.948 120.300 0.138 0.000 2.852 230 Y HA 0.630 5.180 4.550 -0.000 0.000 0.350 230 Y C -0.048 175.916 175.900 0.107 0.000 1.272 230 Y CA -1.207 56.975 58.100 0.136 0.000 1.086 230 Y CB -0.023 38.534 38.460 0.163 0.000 1.408 230 Y HN 0.720 nan 8.280 nan 0.000 0.447 231 G N 1.272 110.192 108.800 0.201 0.000 2.380 231 G HA2 0.292 4.252 3.960 -0.000 0.000 0.242 231 G HA3 0.292 4.252 3.960 -0.000 0.000 0.242 231 G C 0.112 175.049 174.900 0.062 0.000 1.298 231 G CA 0.654 45.813 45.100 0.098 0.000 0.878 231 G HN 1.214 nan 8.290 nan 0.000 0.542 232 N N -0.971 117.723 118.700 -0.010 0.000 2.828 232 N HA -0.226 4.514 4.740 -0.000 0.000 0.248 232 N C 0.435 175.888 175.510 -0.094 0.000 1.044 232 N CA 0.986 54.030 53.050 -0.010 0.000 0.851 232 N CB -1.225 37.306 38.487 0.072 0.000 1.136 232 N HN 0.647 nan 8.380 nan 0.000 0.572 233 V N 0.357 120.067 119.914 -0.340 0.000 2.999 233 V HA 0.447 4.566 4.120 -0.000 0.000 0.307 233 V C 1.028 177.042 176.094 -0.133 0.000 1.084 233 V CA 0.966 62.974 62.300 -0.487 0.000 1.155 233 V CB 1.055 32.355 31.823 -0.872 0.000 0.975 233 V HN 0.441 nan 8.190 nan 0.000 0.490 234 T N 1.374 115.917 114.554 -0.019 0.000 2.910 234 T HA 0.418 4.768 4.350 -0.000 0.000 0.287 234 T C 0.446 175.222 174.700 0.126 0.000 1.050 234 T CA 0.002 62.123 62.100 0.036 0.000 1.011 234 T CB 1.430 70.327 68.868 0.048 0.000 1.195 234 T HN 0.739 nan 8.240 nan 0.000 0.540 235 D N -0.365 120.087 120.400 0.086 0.000 2.371 235 D HA -0.016 4.624 4.640 -0.000 0.000 0.221 235 D C 1.562 177.996 176.300 0.223 0.000 0.986 235 D CA 0.655 54.732 54.000 0.129 0.000 0.899 235 D CB -1.011 39.790 40.800 0.002 0.000 0.902 235 D HN 0.554 nan 8.370 nan 0.000 0.530 236 T N 0.435 115.084 114.554 0.160 0.000 2.624 236 T HA -0.235 4.114 4.350 -0.000 0.000 0.268 236 T C 2.069 176.840 174.700 0.118 0.000 1.041 236 T CA 2.424 64.597 62.100 0.121 0.000 1.159 236 T CB -0.604 68.319 68.868 0.091 0.000 0.863 236 T HN 0.450 nan 8.240 nan 0.000 0.434 237 A N -0.001 122.881 122.820 0.104 0.000 1.968 237 A HA 0.026 4.346 4.320 -0.000 0.000 0.217 237 A C 2.025 179.588 177.584 -0.034 0.000 1.169 237 A CA 1.053 53.084 52.037 -0.010 0.000 0.638 237 A CB -0.897 18.049 19.000 -0.091 0.000 0.812 237 A HN 0.581 nan 8.150 nan 0.000 0.446 238 Y N 0.467 120.785 120.300 0.031 0.000 2.070 238 Y HA -0.241 4.309 4.550 -0.000 0.000 0.280 238 Y C 2.493 178.395 175.900 0.004 0.000 1.148 238 Y CA 2.123 60.229 58.100 0.010 0.000 1.125 238 Y CB -0.383 38.069 38.460 -0.014 0.000 0.975 238 Y HN 0.190 nan 8.280 nan 0.000 0.492 239 K N -0.123 120.390 120.400 0.189 0.000 2.009 239 K HA -0.185 4.135 4.320 -0.000 0.000 0.210 239 K C 2.429 179.068 176.600 0.065 0.000 1.049 239 K CA 1.274 57.621 56.287 0.100 0.000 0.929 239 K CB -0.536 32.012 32.500 0.080 0.000 0.714 239 K HN 0.297 nan 8.250 nan 0.000 0.440 240 A N 1.362 124.214 122.820 0.054 0.000 1.940 240 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 240 A C 2.130 179.727 177.584 0.022 0.000 1.176 240 A CA 1.372 53.428 52.037 0.031 0.000 0.631 240 A CB -0.675 18.339 19.000 0.023 0.000 0.814 240 A HN 0.176 nan 8.150 nan 0.000 0.446 241 L N -1.009 120.224 121.223 0.017 0.000 2.093 241 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 241 L C 3.063 179.943 176.870 0.017 0.000 1.085 241 L CA 1.003 55.847 54.840 0.006 0.000 0.755 241 L CB -0.520 41.530 42.059 -0.015 0.000 0.904 241 L HN 0.425 nan 8.230 nan 0.000 0.435 242 A N -0.585 122.254 122.820 0.031 0.000 1.930 242 A HA -0.246 4.073 4.320 -0.000 0.000 0.217 242 A C 2.217 179.817 177.584 0.026 0.000 1.175 242 A CA 1.578 53.634 52.037 0.032 0.000 0.627 242 A CB -0.412 18.615 19.000 0.044 0.000 0.815 242 A HN 0.360 nan 8.150 nan 0.000 0.443 243 Q N 0.389 120.205 119.800 0.026 0.000 2.119 243 Q HA -0.082 4.258 4.340 -0.000 0.000 0.201 243 Q C 1.308 177.317 176.000 0.015 0.000 0.972 243 Q CA 1.943 57.758 55.803 0.021 0.000 0.847 243 Q CB -0.483 28.268 28.738 0.022 0.000 0.903 243 Q HN 0.680 nan 8.270 nan 0.000 0.433 244 N N -1.037 117.671 118.700 0.014 0.000 2.449 244 N HA 0.165 4.905 4.740 -0.000 0.000 0.191 244 N C 0.044 175.558 175.510 0.008 0.000 1.161 244 N CA 0.760 53.815 53.050 0.009 0.000 0.863 244 N CB 0.506 38.996 38.487 0.005 0.000 0.980 244 N HN 0.410 nan 8.380 nan 0.000 0.458 245 G N -1.258 107.549 108.800 0.011 0.000 2.144 245 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.218 245 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.218 245 G C 0.185 175.091 174.900 0.011 0.000 0.988 245 G CA -0.108 44.998 45.100 0.011 0.000 0.659 245 G HN 0.507 nan 8.290 nan 0.000 0.522 246 A N -0.408 122.419 122.820 0.012 0.000 2.498 246 A HA 0.648 4.968 4.320 -0.000 0.000 0.239 246 A C 1.178 178.772 177.584 0.017 0.000 1.068 246 A CA 1.366 53.410 52.037 0.013 0.000 0.766 246 A CB 0.389 19.397 19.000 0.014 0.000 1.003 246 A HN 0.330 nan 8.150 nan 0.000 0.497 247 K N 0.490 120.901 120.400 0.017 0.000 2.334 247 K HA 0.402 4.722 4.320 -0.000 0.000 0.195 247 K C 0.335 176.949 176.600 0.023 0.000 1.045 247 K CA 1.194 57.493 56.287 0.020 0.000 1.004 247 K CB 0.627 33.139 32.500 0.019 0.000 0.837 247 K HN 0.835 nan 8.250 nan 0.000 0.510 248 A N 0.317 123.151 122.820 0.023 0.000 2.515 248 A HA 0.689 5.008 4.320 -0.000 0.000 0.298 248 A C -1.599 175.997 177.584 0.020 0.000 1.059 248 A CA -0.683 51.367 52.037 0.022 0.000 0.698 248 A CB 1.140 20.161 19.000 0.035 0.000 1.289 248 A HN 0.080 nan 8.150 nan 0.000 0.404 249 L N 2.412 123.641 121.223 0.010 0.000 2.365 249 L HA 0.494 4.834 4.340 -0.000 0.000 0.273 249 L C -0.980 175.904 176.870 0.022 0.000 1.000 249 L CA -0.821 54.033 54.840 0.023 0.000 0.819 249 L CB 1.834 43.924 42.059 0.052 0.000 1.284 249 L HN 0.517 nan 8.230 nan 0.000 0.418 250 I N 2.242 122.835 120.570 0.038 0.000 2.315 250 I HA 0.151 4.321 4.170 -0.000 0.000 0.291 250 I C 0.034 176.202 176.117 0.085 0.000 1.006 250 I CA -0.412 60.916 61.300 0.047 0.000 1.265 250 I CB 0.842 38.880 38.000 0.064 0.000 1.387 250 I HN 0.545 nan 8.210 nan 0.000 0.475 251 H N 6.326 125.390 119.070 -0.009 0.000 2.723 251 H HA 0.531 5.087 4.556 -0.000 0.000 0.294 251 H C -0.193 175.143 175.328 0.013 0.000 1.079 251 H CA -0.553 55.525 56.048 0.049 0.000 1.411 251 H CB 0.975 30.734 29.762 -0.006 0.000 1.439 251 H HN 0.657 nan 8.280 nan 0.000 0.474 252 A N 5.288 127.929 122.820 -0.299 0.000 2.923 252 A HA 0.459 4.779 4.320 -0.000 0.000 0.306 252 A C 0.948 178.178 177.584 -0.589 0.000 1.542 252 A CA -0.014 51.840 52.037 -0.304 0.000 1.225 252 A CB -0.737 18.220 19.000 -0.071 0.000 1.147 252 A HN 0.917 nan 8.150 nan 0.000 0.542 253 G N 1.105 109.410 108.800 -0.825 0.000 2.616 253 G HA2 0.462 4.421 3.960 -0.000 0.000 0.268 253 G HA3 0.462 4.421 3.960 -0.000 0.000 0.268 253 G C 0.481 174.946 174.900 -0.725 0.000 1.213 253 G CA 0.281 44.942 45.100 -0.732 0.000 0.926 253 G HN 0.807 nan 8.290 nan 0.000 0.523 254 T N -1.842 112.412 114.554 -0.499 0.000 2.868 254 T HA 0.531 4.881 4.350 -0.000 0.000 0.292 254 T C 1.361 175.871 174.700 -0.316 0.000 1.028 254 T CA 0.553 62.337 62.100 -0.526 0.000 1.059 254 T CB 0.883 69.684 68.868 -0.112 0.000 0.991 254 T HN 2.177 nan 8.240 nan 0.000 0.531 255 G N 1.921 110.581 108.800 -0.233 0.000 2.594 255 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.297 255 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.297 255 G C 0.398 175.230 174.900 -0.113 0.000 1.273 255 G CA 0.251 45.274 45.100 -0.128 0.000 0.974 255 G HN 1.005 nan 8.290 nan 0.000 0.552 256 N N 2.943 121.606 118.700 -0.063 0.000 3.210 256 N HA 0.264 5.004 4.740 -0.000 0.000 0.314 256 N C 1.458 176.970 175.510 0.005 0.000 1.291 256 N CA 1.500 54.531 53.050 -0.032 0.000 1.202 256 N CB -1.183 37.290 38.487 -0.023 0.000 1.475 256 N HN 1.869 nan 8.380 nan 0.000 0.554 257 G N 0.959 109.741 108.800 -0.030 0.000 2.323 257 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.292 257 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.292 257 G C 0.042 175.024 174.900 0.136 0.000 1.040 257 G CA 0.267 45.374 45.100 0.012 0.000 0.942 257 G HN 0.420 nan 8.290 nan 0.000 0.506 258 S N -1.381 114.367 115.700 0.081 0.000 2.568 258 S HA 0.424 4.894 4.470 -0.000 0.000 0.282 258 S C 0.657 175.382 174.600 0.208 0.000 1.338 258 S CA -0.123 58.142 58.200 0.107 0.000 1.045 258 S CB 1.917 65.138 63.200 0.035 0.000 0.873 258 S HN 0.704 nan 8.310 nan 0.000 0.516 259 V N 2.573 122.531 119.914 0.073 0.000 2.417 259 V HA 0.352 4.472 4.120 -0.000 0.000 0.291 259 V C 0.469 176.540 176.094 -0.037 0.000 1.024 259 V CA -0.809 61.459 62.300 -0.053 0.000 0.861 259 V CB 1.729 33.410 31.823 -0.237 0.000 0.985 259 V HN 0.910 nan 8.190 nan 0.000 0.436 260 S N 2.981 118.654 115.700 -0.046 0.000 2.552 260 S HA 0.003 4.473 4.470 -0.000 0.000 0.289 260 S C 1.640 176.204 174.600 -0.061 0.000 1.304 260 S CA 0.230 58.400 58.200 -0.049 0.000 1.063 260 S CB 0.761 63.920 63.200 -0.069 0.000 0.848 260 S HN 1.176 nan 8.310 nan 0.000 0.499 261 S N 4.380 120.059 115.700 -0.036 0.000 2.469 261 S HA -0.151 4.319 4.470 -0.000 0.000 0.238 261 S C 1.634 176.210 174.600 -0.040 0.000 0.998 261 S CA 0.993 59.175 58.200 -0.029 0.000 0.957 261 S CB -0.339 62.852 63.200 -0.016 0.000 0.764 261 S HN 0.854 nan 8.310 nan 0.000 0.514 262 R N -0.143 120.327 120.500 -0.050 0.000 2.323 262 R HA 0.247 4.587 4.340 -0.000 0.000 0.198 262 R C 1.597 177.848 176.300 -0.081 0.000 0.988 262 R CA 0.435 56.504 56.100 -0.051 0.000 1.041 262 R CB -0.055 30.220 30.300 -0.041 0.000 0.926 262 R HN 0.422 nan 8.270 nan 0.000 0.476 263 L N -0.843 120.305 121.223 -0.125 0.000 2.803 263 L HA 0.219 4.559 4.340 -0.000 0.000 0.246 263 L C 1.182 177.915 176.870 -0.227 0.000 1.100 263 L CA 0.959 55.660 54.840 -0.232 0.000 0.919 263 L CB -0.158 41.719 42.059 -0.302 0.000 1.285 263 L HN 0.085 nan 8.230 nan 0.000 0.522 264 T N 2.045 116.526 114.554 -0.122 0.000 2.665 264 T HA -0.125 4.225 4.350 -0.000 0.000 0.268 264 T C -0.675 174.038 174.700 0.022 0.000 1.035 264 T CA 2.187 64.285 62.100 -0.002 0.000 1.151 264 T CB -0.970 67.935 68.868 0.061 0.000 0.862 264 T HN 0.244 nan 8.240 nan 0.000 0.438 265 P HA -0.047 nan 4.420 nan 0.000 0.215 265 P C 1.504 178.799 177.300 -0.008 0.000 1.157 265 P CA 1.436 64.536 63.100 -0.000 0.000 0.874 265 P CB -0.255 31.438 31.700 -0.012 0.000 0.790 266 A N -1.180 121.608 122.820 -0.054 0.000 1.972 266 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 266 A C 2.054 179.607 177.584 -0.051 0.000 1.169 266 A CA 1.372 53.378 52.037 -0.052 0.000 0.635 266 A CB -1.536 17.426 19.000 -0.063 0.000 0.810 266 A HN 0.071 nan 8.150 nan 0.000 0.446 267 L N -0.382 120.785 121.223 -0.094 0.000 2.109 267 L HA -0.136 4.204 4.340 -0.000 0.000 0.207 267 L C 2.623 179.609 176.870 0.194 0.000 1.086 267 L CA 1.816 56.606 54.840 -0.084 0.000 0.760 267 L CB -0.937 40.915 42.059 -0.346 0.000 0.910 267 L HN 0.465 nan 8.230 nan 0.000 0.437 268 Q N -1.657 118.314 119.800 0.285 0.000 2.119 268 Q HA -0.173 4.167 4.340 -0.000 0.000 0.201 268 Q C 2.094 178.183 176.000 0.148 0.000 0.972 268 Q CA 1.864 57.828 55.803 0.268 0.000 0.847 268 Q CB -0.163 28.648 28.738 0.122 0.000 0.903 268 Q HN 0.419 nan 8.270 nan 0.000 0.433 269 T N 0.923 115.533 114.554 0.093 0.000 2.857 269 T HA -0.013 4.336 4.350 -0.000 0.000 0.266 269 T C 1.782 176.518 174.700 0.060 0.000 1.048 269 T CA 0.593 62.728 62.100 0.058 0.000 1.139 269 T CB -0.023 68.866 68.868 0.034 0.000 0.874 269 T HN 0.148 nan 8.240 nan 0.000 0.455 270 L N 0.500 121.760 121.223 0.061 0.000 2.056 270 L HA -0.041 4.299 4.340 -0.000 0.000 0.207 270 L C 2.817 179.730 176.870 0.073 0.000 1.078 270 L CA 1.014 55.885 54.840 0.052 0.000 0.749 270 L CB -0.336 41.742 42.059 0.033 0.000 0.901 270 L HN 0.090 nan 8.230 nan 0.000 0.433 271 R N 0.962 121.538 120.500 0.126 0.000 2.083 271 R HA -0.194 4.146 4.340 -0.000 0.000 0.237 271 R C 2.149 178.510 176.300 0.102 0.000 1.137 271 R CA 1.723 57.922 56.100 0.165 0.000 0.951 271 R CB -0.388 30.114 30.300 0.338 0.000 0.851 271 R HN 0.114 nan 8.270 nan 0.000 0.434 272 K N -1.168 119.281 120.400 0.081 0.000 2.074 272 K HA -0.094 4.225 4.320 -0.000 0.000 0.209 272 K C 1.496 178.121 176.600 0.040 0.000 1.048 272 K CA 2.051 58.368 56.287 0.049 0.000 0.926 272 K CB -0.125 32.397 32.500 0.038 0.000 0.713 272 K HN 0.242 nan 8.250 nan 0.000 0.444 273 T N -0.919 113.661 114.554 0.043 0.000 3.160 273 T HA 0.077 4.427 4.350 -0.000 0.000 0.257 273 T C 0.974 175.695 174.700 0.035 0.000 1.147 273 T CA 0.778 62.899 62.100 0.035 0.000 1.064 273 T CB 0.283 69.170 68.868 0.031 0.000 0.949 273 T HN 0.530 nan 8.240 nan 0.000 0.526 274 G N 1.373 110.199 108.800 0.042 0.000 2.176 274 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.232 274 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.232 274 G C 0.233 175.158 174.900 0.042 0.000 0.986 274 G CA -0.015 45.109 45.100 0.041 0.000 0.643 274 G HN 0.514 nan 8.290 nan 0.000 0.522 275 T N 2.333 116.913 114.554 0.043 0.000 2.889 275 T HA 0.536 4.886 4.350 -0.000 0.000 0.291 275 T C 0.264 174.986 174.700 0.038 0.000 0.995 275 T CA -0.289 61.832 62.100 0.035 0.000 1.092 275 T CB 1.598 70.483 68.868 0.028 0.000 0.954 275 T HN 0.242 nan 8.240 nan 0.000 0.506 276 Q N 1.858 121.675 119.800 0.029 0.000 2.299 276 Q HA 0.329 4.669 4.340 -0.000 0.000 0.246 276 Q C -0.349 175.633 176.000 -0.029 0.000 0.935 276 Q CA -0.302 55.516 55.803 0.025 0.000 0.887 276 Q CB 1.143 29.898 28.738 0.029 0.000 1.223 276 Q HN 0.482 nan 8.270 nan 0.000 0.439 277 I N 3.856 124.376 120.570 -0.082 0.000 2.371 277 I HA 0.295 4.465 4.170 -0.000 0.000 0.282 277 I C -0.297 175.681 176.117 -0.233 0.000 1.031 277 I CA -0.772 60.364 61.300 -0.272 0.000 1.180 277 I CB 0.389 37.910 38.000 -0.798 0.000 1.336 277 I HN 0.422 nan 8.210 nan 0.000 0.467 278 I N 6.310 126.772 120.570 -0.180 0.000 2.307 278 I HA 0.294 4.464 4.170 -0.000 0.000 0.289 278 I C 0.726 176.766 176.117 -0.128 0.000 1.021 278 I CA -0.289 60.883 61.300 -0.212 0.000 1.224 278 I CB 0.654 38.479 38.000 -0.292 0.000 1.376 278 I HN 0.269 nan 8.210 nan 0.000 0.470 279 R N 4.389 124.830 120.500 -0.098 0.000 2.248 279 R HA 0.349 4.689 4.340 -0.000 0.000 0.337 279 R C 0.238 176.548 176.300 0.016 0.000 1.085 279 R CA -0.110 56.013 56.100 0.037 0.000 0.934 279 R CB 0.846 31.205 30.300 0.098 0.000 1.034 279 R HN 0.692 nan 8.270 nan 0.000 0.465 280 S N 1.743 117.442 115.700 -0.001 0.000 2.618 280 S HA 0.641 5.110 4.470 -0.000 0.000 0.284 280 S C -0.288 174.262 174.600 -0.083 0.000 1.102 280 S CA -0.272 57.929 58.200 0.002 0.000 0.984 280 S CB 1.203 64.425 63.200 0.036 0.000 1.280 280 S HN 0.638 nan 8.310 nan 0.000 0.525 281 S N -0.664 114.980 115.700 -0.093 0.000 2.636 281 S HA 0.412 4.882 4.470 -0.000 0.000 0.268 281 S C -1.181 173.333 174.600 -0.143 0.000 1.159 281 S CA -0.465 57.607 58.200 -0.213 0.000 0.815 281 S CB 0.563 63.649 63.200 -0.189 0.000 1.130 281 S HN 1.044 nan 8.310 nan 0.000 0.471 282 H N -0.893 118.088 119.070 -0.148 0.000 2.524 282 H HA 0.685 5.241 4.556 -0.000 0.000 0.297 282 H C -0.543 174.761 175.328 -0.040 0.000 1.115 282 H CA -0.705 55.289 56.048 -0.090 0.000 1.027 282 H CB -0.272 29.402 29.762 -0.146 0.000 1.591 282 H HN 0.352 nan 8.280 nan 0.000 0.543 283 V N 1.843 121.750 119.914 -0.012 0.000 2.260 283 V HA 0.129 4.249 4.120 -0.000 0.000 0.263 283 V C 0.084 176.173 176.094 -0.007 0.000 1.036 283 V CA -0.613 61.683 62.300 -0.006 0.000 0.874 283 V CB 0.579 32.363 31.823 -0.065 0.000 1.116 283 V HN 0.584 nan 8.190 nan 0.000 0.454 284 N N 1.911 120.617 118.700 0.010 0.000 2.280 284 N HA -0.018 4.722 4.740 -0.000 0.000 0.192 284 N C 1.466 176.947 175.510 -0.049 0.000 1.109 284 N CA 0.099 53.147 53.050 -0.003 0.000 0.855 284 N CB 0.659 39.160 38.487 0.023 0.000 0.974 284 N HN 0.701 nan 8.380 nan 0.000 0.482 285 Q N 0.648 120.408 119.800 -0.067 0.000 2.403 285 Q HA 0.195 4.535 4.340 -0.000 0.000 0.203 285 Q C 0.086 175.978 176.000 -0.180 0.000 0.932 285 Q CA 0.052 55.789 55.803 -0.111 0.000 0.945 285 Q CB 0.394 29.083 28.738 -0.082 0.000 1.045 285 Q HN 0.227 nan 8.270 nan 0.000 0.511 286 G N -1.695 107.001 108.800 -0.174 0.000 2.313 286 G HA2 0.395 4.354 3.960 -0.000 0.000 0.296 286 G HA3 0.395 4.354 3.960 -0.000 0.000 0.296 286 G C -0.328 174.506 174.900 -0.110 0.000 1.356 286 G CA -0.273 44.676 45.100 -0.252 0.000 0.833 286 G HN 0.539 nan 8.290 nan 0.000 0.552 287 G N -1.449 107.324 108.800 -0.045 0.000 2.698 287 G HA2 0.493 4.453 3.960 -0.000 0.000 0.233 287 G HA3 0.493 4.453 3.960 -0.000 0.000 0.233 287 G C -0.196 174.824 174.900 0.199 0.000 1.352 287 G CA 0.636 45.755 45.100 0.031 0.000 0.879 287 G HN 2.398 nan 8.290 nan 0.000 0.567 288 F N -3.857 116.134 119.950 0.068 0.000 2.741 288 F HA 0.711 5.238 4.527 -0.000 0.000 0.313 288 F C -0.369 175.479 175.800 0.081 0.000 1.153 288 F CA -1.461 56.568 58.000 0.049 0.000 0.931 288 F CB 1.027 39.967 39.000 -0.100 0.000 1.335 288 F HN 0.640 nan 8.300 nan 0.000 0.460 289 V N 3.263 123.353 119.914 0.293 0.000 2.406 289 V HA 0.323 4.443 4.120 -0.000 0.000 0.272 289 V C 0.056 176.387 176.094 0.395 0.000 1.043 289 V CA -0.510 61.927 62.300 0.229 0.000 0.915 289 V CB 0.979 32.918 31.823 0.194 0.000 0.988 289 V HN 0.610 nan 8.190 nan 0.000 0.466 290 L N 5.299 126.692 121.223 0.283 0.000 2.292 290 L HA 0.491 4.831 4.340 -0.000 0.000 0.284 290 L C 0.773 177.815 176.870 0.287 0.000 1.065 290 L CA -0.454 54.592 54.840 0.343 0.000 0.806 290 L CB 1.084 43.268 42.059 0.208 0.000 1.175 290 L HN 0.604 nan 8.230 nan 0.000 0.431 291 R N 2.870 123.591 120.500 0.367 0.000 2.522 291 R HA -0.010 4.330 4.340 -0.000 0.000 0.284 291 R C 0.493 176.920 176.300 0.213 0.000 1.032 291 R CA 0.588 56.875 56.100 0.311 0.000 1.049 291 R CB 0.017 30.567 30.300 0.415 0.000 0.956 291 R HN 0.754 nan 8.270 nan 0.000 0.422 292 N N 0.926 119.723 118.700 0.161 0.000 2.863 292 N HA -0.327 4.413 4.740 -0.000 0.000 0.245 292 N C 0.399 175.964 175.510 0.091 0.000 1.001 292 N CA 0.665 53.778 53.050 0.105 0.000 0.901 292 N CB -0.632 37.908 38.487 0.088 0.000 1.124 292 N HN 0.702 nan 8.380 nan 0.000 0.582 293 A N 0.898 123.783 122.820 0.107 0.000 1.823 293 A HA -0.058 4.262 4.320 -0.000 0.000 0.214 293 A C 1.945 179.566 177.584 0.062 0.000 1.225 293 A CA 1.278 53.362 52.037 0.077 0.000 0.604 293 A CB -0.179 18.869 19.000 0.079 0.000 0.878 293 A HN 0.254 nan 8.150 nan 0.000 0.450 294 E N -0.383 119.859 120.200 0.071 0.000 2.230 294 E HA 0.035 4.385 4.350 -0.000 0.000 0.192 294 E C 0.084 176.731 176.600 0.078 0.000 0.987 294 E CA 0.558 56.997 56.400 0.065 0.000 0.841 294 E CB 0.124 29.865 29.700 0.067 0.000 0.783 294 E HN 0.503 nan 8.360 nan 0.000 0.481 295 Q N -0.045 119.818 119.800 0.105 0.000 2.389 295 Q HA 0.317 4.656 4.340 -0.000 0.000 0.277 295 Q C -2.537 173.486 176.000 0.039 0.000 1.082 295 Q CA -2.108 53.760 55.803 0.109 0.000 0.810 295 Q CB 2.507 31.422 28.738 0.294 0.000 1.374 295 Q HN -0.078 nan 8.270 nan 0.000 0.422 296 P HA 0.136 nan 4.420 nan 0.000 0.247 296 P C -0.294 176.881 177.300 -0.209 0.000 1.756 296 P CA -0.022 63.009 63.100 -0.115 0.000 1.117 296 P CB 0.380 31.993 31.700 -0.144 0.000 1.869 297 D N 1.210 121.560 120.400 -0.084 0.000 2.178 297 D HA -0.134 4.506 4.640 -0.000 0.000 0.202 297 D C 1.066 177.296 176.300 -0.116 0.000 0.974 297 D CA 1.132 55.094 54.000 -0.063 0.000 0.841 297 D CB 0.076 40.942 40.800 0.111 0.000 0.953 297 D HN 0.273 nan 8.370 nan 0.000 0.478 298 D N 0.969 121.325 120.400 -0.073 0.000 2.092 298 D HA -0.122 4.517 4.640 -0.000 0.000 0.193 298 D C 2.021 178.252 176.300 -0.115 0.000 0.994 298 D CA 1.068 55.034 54.000 -0.057 0.000 0.828 298 D CB 0.025 40.813 40.800 -0.019 0.000 0.963 298 D HN 0.017 nan 8.370 nan 0.000 0.450 299 K N 0.462 120.766 120.400 -0.161 0.000 2.057 299 K HA 0.002 4.322 4.320 -0.000 0.000 0.206 299 K C 1.573 178.000 176.600 -0.288 0.000 1.050 299 K CA 0.717 56.890 56.287 -0.191 0.000 0.935 299 K CB -0.079 32.309 32.500 -0.187 0.000 0.715 299 K HN 0.012 nan 8.250 nan 0.000 0.439 300 N N 0.647 119.044 118.700 -0.504 0.000 2.463 300 N HA -0.080 4.660 4.740 -0.000 0.000 0.181 300 N C -0.601 174.552 175.510 -0.596 0.000 1.078 300 N CA 0.599 53.162 53.050 -0.811 0.000 0.902 300 N CB 0.112 37.439 38.487 -1.933 0.000 0.970 300 N HN 0.151 nan 8.380 nan 0.000 0.451 301 D N -0.740 119.463 120.400 -0.328 0.000 2.718 301 D HA -0.158 4.482 4.640 -0.000 0.000 0.242 301 D C -0.968 175.408 176.300 0.127 0.000 1.123 301 D CA 0.395 54.349 54.000 -0.078 0.000 0.690 301 D CB -0.815 39.970 40.800 -0.025 0.000 1.059 301 D HN 0.162 nan 8.370 nan 0.000 0.429 302 W N -0.458 120.815 121.300 -0.045 0.000 2.485 302 W HA 0.730 5.390 4.660 -0.000 0.000 0.364 302 W C 0.386 176.851 176.519 -0.091 0.000 1.171 302 W CA -0.843 56.465 57.345 -0.062 0.000 1.304 302 W CB 0.460 29.883 29.460 -0.061 0.000 1.335 302 W HN -0.182 nan 8.180 nan 0.000 0.643 303 V N 1.165 121.146 119.914 0.112 0.000 2.864 303 V HA 0.523 4.643 4.120 -0.000 0.000 0.314 303 V C -0.554 175.451 176.094 -0.148 0.000 1.073 303 V CA -1.156 61.085 62.300 -0.098 0.000 0.956 303 V CB 2.008 33.707 31.823 -0.207 0.000 1.023 303 V HN 0.206 nan 8.190 nan 0.000 0.435 304 V N 2.391 122.194 119.914 -0.185 0.000 2.483 304 V HA 0.525 4.645 4.120 -0.000 0.000 0.295 304 V C 0.925 176.877 176.094 -0.237 0.000 1.035 304 V CA 0.203 62.452 62.300 -0.084 0.000 0.896 304 V CB 1.765 33.652 31.823 0.106 0.000 0.986 304 V HN 1.054 nan 8.190 nan 0.000 0.447 305 A N 3.619 126.354 122.820 -0.142 0.000 2.259 305 A HA 0.156 4.476 4.320 -0.000 0.000 0.208 305 A C 1.016 178.870 177.584 0.451 0.000 1.201 305 A CA 0.974 53.016 52.037 0.007 0.000 0.824 305 A CB -0.820 18.222 19.000 0.069 0.000 0.838 305 A HN 1.254 nan 8.150 nan 0.000 0.485 306 H N 0.507 119.778 119.070 0.335 0.000 1.452 306 H HA -0.240 4.316 4.556 -0.000 0.000 0.090 306 H C 0.661 176.258 175.328 0.448 0.000 0.789 306 H CA 2.171 58.486 56.048 0.445 0.000 1.901 306 H CB -0.808 29.231 29.762 0.462 0.000 2.257 306 H HN 0.494 nan 8.280 nan 0.000 0.961 307 D N 1.881 122.399 120.400 0.197 0.000 2.339 307 D HA 0.081 4.721 4.640 -0.000 0.000 0.217 307 D C 0.446 176.907 176.300 0.269 0.000 1.050 307 D CA 0.130 54.297 54.000 0.277 0.000 0.856 307 D CB -0.365 40.679 40.800 0.407 0.000 0.922 307 D HN 0.334 nan 8.370 nan 0.000 0.518 308 L N 2.208 123.613 121.223 0.303 0.000 2.360 308 L HA 0.126 4.466 4.340 -0.000 0.000 0.276 308 L C 0.846 177.841 176.870 0.208 0.000 1.121 308 L CA -0.873 54.122 54.840 0.257 0.000 0.845 308 L CB 0.375 42.642 42.059 0.348 0.000 1.143 308 L HN -0.025 nan 8.230 nan 0.000 0.452 309 N N 4.337 123.128 118.700 0.151 0.000 2.288 309 N HA 0.124 4.863 4.740 -0.000 0.000 0.237 309 N C -2.161 173.433 175.510 0.140 0.000 1.311 309 N CA -1.415 51.707 53.050 0.119 0.000 0.909 309 N CB -0.063 38.477 38.487 0.088 0.000 1.167 309 N HN 0.166 nan 8.380 nan 0.000 0.476 310 P HA -0.208 nan 4.420 nan 0.000 0.214 310 P C 1.177 178.558 177.300 0.136 0.000 1.163 310 P CA 1.785 64.957 63.100 0.119 0.000 0.889 310 P CB -0.037 31.728 31.700 0.109 0.000 0.790 311 E N 0.353 120.630 120.200 0.127 0.000 2.153 311 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 311 E C 1.489 178.193 176.600 0.173 0.000 0.988 311 E CA 1.386 57.862 56.400 0.127 0.000 0.811 311 E CB -0.843 28.918 29.700 0.101 0.000 0.746 311 E HN 0.219 nan 8.360 nan 0.000 0.466 312 K N 0.871 121.395 120.400 0.207 0.000 2.076 312 K HA 0.148 4.468 4.320 -0.000 0.000 0.204 312 K C 2.284 179.110 176.600 0.377 0.000 1.051 312 K CA 1.071 57.546 56.287 0.314 0.000 0.949 312 K CB -0.411 32.207 32.500 0.197 0.000 0.726 312 K HN 0.218 nan 8.250 nan 0.000 0.443 313 A N 2.055 125.082 122.820 0.346 0.000 1.940 313 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 313 A C 2.266 180.064 177.584 0.356 0.000 1.176 313 A CA 1.772 54.092 52.037 0.472 0.000 0.631 313 A CB -0.487 18.775 19.000 0.436 0.000 0.814 313 A HN 0.320 nan 8.150 nan 0.000 0.446 314 R N -0.428 120.209 120.500 0.228 0.000 2.075 314 R HA -0.096 4.244 4.340 -0.000 0.000 0.232 314 R C 1.791 178.153 176.300 0.104 0.000 1.126 314 R CA 1.662 57.851 56.100 0.148 0.000 0.963 314 R CB -0.293 30.068 30.300 0.101 0.000 0.858 314 R HN 0.410 nan 8.270 nan 0.000 0.435 315 I N 1.218 121.855 120.570 0.112 0.000 2.179 315 I HA -0.242 3.927 4.170 -0.000 0.000 0.242 315 I C 2.384 178.439 176.117 -0.102 0.000 1.088 315 I CA 0.884 62.208 61.300 0.040 0.000 1.357 315 I CB -1.138 36.928 38.000 0.110 0.000 1.051 315 I HN 0.300 nan 8.210 nan 0.000 0.409 316 L N 1.245 122.375 121.223 -0.155 0.000 2.042 316 L HA -0.171 4.168 4.340 -0.000 0.000 0.210 316 L C 2.574 179.267 176.870 -0.296 0.000 1.076 316 L CA 1.827 56.428 54.840 -0.398 0.000 0.749 316 L CB -0.668 41.074 42.059 -0.528 0.000 0.893 316 L HN 0.195 nan 8.230 nan 0.000 0.432 317 V N -1.521 118.388 119.914 -0.009 0.000 2.427 317 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 317 V C 2.337 178.413 176.094 -0.031 0.000 1.051 317 V CA 1.631 63.976 62.300 0.075 0.000 1.048 317 V CB -1.581 30.363 31.823 0.202 0.000 0.666 317 V HN 0.748 nan 8.190 nan 0.000 0.456 318 E N 0.193 120.369 120.200 -0.039 0.000 2.204 318 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 318 E C 2.170 178.711 176.600 -0.099 0.000 0.989 318 E CA 1.246 57.620 56.400 -0.043 0.000 0.824 318 E CB -0.215 29.473 29.700 -0.019 0.000 0.756 318 E HN 0.498 nan 8.360 nan 0.000 0.477 319 L N 0.961 122.055 121.223 -0.215 0.000 2.102 319 L HA 0.118 4.457 4.340 -0.000 0.000 0.202 319 L C 2.539 179.054 176.870 -0.592 0.000 1.076 319 L CA 1.707 56.301 54.840 -0.409 0.000 0.761 319 L CB -1.151 40.514 42.059 -0.656 0.000 0.921 319 L HN 0.295 nan 8.230 nan 0.000 0.444 320 A N -0.336 122.126 122.820 -0.597 0.000 1.940 320 A HA -0.248 4.072 4.320 -0.000 0.000 0.219 320 A C 2.162 179.695 177.584 -0.086 0.000 1.176 320 A CA 1.811 53.637 52.037 -0.352 0.000 0.631 320 A CB -0.496 18.389 19.000 -0.192 0.000 0.814 320 A HN 0.477 nan 8.150 nan 0.000 0.446 321 M N 0.194 119.750 119.600 -0.074 0.000 2.539 321 M HA -0.104 4.376 4.480 -0.000 0.000 0.261 321 M C 1.839 178.139 176.300 0.000 0.000 1.069 321 M CA 1.228 56.523 55.300 -0.009 0.000 1.081 321 M CB -0.312 32.291 32.600 0.005 0.000 1.412 321 M HN 0.482 nan 8.290 nan 0.000 0.482 322 V N -3.055 116.847 119.914 -0.020 0.000 3.041 322 V HA -0.037 4.082 4.120 -0.000 0.000 0.260 322 V C 1.806 177.934 176.094 0.056 0.000 1.105 322 V CA 1.345 63.653 62.300 0.014 0.000 1.125 322 V CB -0.352 31.474 31.823 0.005 0.000 0.730 322 V HN 0.239 nan 8.190 nan 0.000 0.479 323 K N 0.019 120.473 120.400 0.091 0.000 2.367 323 K HA 0.343 4.662 4.320 -0.000 0.000 0.198 323 K C 0.779 177.428 176.600 0.082 0.000 1.132 323 K CA 1.019 57.374 56.287 0.114 0.000 0.941 323 K CB 0.733 33.358 32.500 0.207 0.000 1.052 323 K HN 0.543 nan 8.250 nan 0.000 0.507 324 T N -0.852 113.751 114.554 0.082 0.000 2.916 324 T HA 0.275 4.625 4.350 -0.000 0.000 0.305 324 T C -0.973 173.760 174.700 0.056 0.000 1.119 324 T CA -0.537 61.602 62.100 0.065 0.000 1.008 324 T CB 1.408 70.321 68.868 0.075 0.000 1.129 324 T HN -0.071 nan 8.240 nan 0.000 0.480 325 Q N 1.602 121.430 119.800 0.047 0.000 2.171 325 Q HA 0.156 4.496 4.340 -0.000 0.000 0.218 325 Q C -0.688 175.338 176.000 0.044 0.000 0.822 325 Q CA -0.155 55.674 55.803 0.043 0.000 0.987 325 Q CB 0.730 29.489 28.738 0.036 0.000 1.144 325 Q HN 0.630 nan 8.270 nan 0.000 0.494 326 D N 0.013 120.440 120.400 0.046 0.000 2.316 326 D HA 0.112 4.752 4.640 -0.000 0.000 0.245 326 D C 0.773 177.100 176.300 0.045 0.000 1.171 326 D CA 0.207 54.232 54.000 0.042 0.000 0.856 326 D CB 1.248 42.071 40.800 0.039 0.000 1.090 326 D HN -0.176 nan 8.370 nan 0.000 0.476 327 S N 3.253 118.977 115.700 0.040 0.000 2.387 327 S HA -0.199 4.271 4.470 -0.000 0.000 0.230 327 S C 1.596 176.204 174.600 0.013 0.000 1.035 327 S CA 1.271 59.492 58.200 0.033 0.000 1.014 327 S CB 0.063 63.285 63.200 0.036 0.000 0.836 327 S HN 0.534 nan 8.310 nan 0.000 0.466 328 K N 0.405 120.816 120.400 0.017 0.000 2.167 328 K HA 0.039 4.359 4.320 -0.000 0.000 0.203 328 K C 2.128 178.742 176.600 0.023 0.000 1.052 328 K CA 0.724 57.017 56.287 0.011 0.000 0.956 328 K CB 0.017 32.532 32.500 0.025 0.000 0.735 328 K HN 0.128 nan 8.250 nan 0.000 0.451 329 E N 0.752 120.978 120.200 0.043 0.000 2.072 329 E HA -0.117 4.233 4.350 -0.000 0.000 0.190 329 E C 1.950 178.599 176.600 0.083 0.000 0.982 329 E CA 0.777 57.215 56.400 0.063 0.000 0.803 329 E CB -0.070 29.669 29.700 0.066 0.000 0.755 329 E HN 0.087 nan 8.360 nan 0.000 0.453 330 L N 1.164 122.436 121.223 0.082 0.000 2.046 330 L HA -0.205 4.134 4.340 -0.000 0.000 0.208 330 L C 2.507 179.456 176.870 0.132 0.000 1.077 330 L CA 1.624 56.548 54.840 0.139 0.000 0.747 330 L CB -0.898 41.236 42.059 0.126 0.000 0.896 330 L HN 0.117 nan 8.230 nan 0.000 0.432 331 Q N -0.359 119.421 119.800 -0.034 0.000 2.124 331 Q HA -0.221 4.119 4.340 -0.000 0.000 0.202 331 Q C 2.422 178.232 176.000 -0.317 0.000 0.977 331 Q CA 1.703 57.332 55.803 -0.290 0.000 0.850 331 Q CB -0.259 28.200 28.738 -0.464 0.000 0.901 331 Q HN 0.378 nan 8.270 nan 0.000 0.429 332 R N -0.200 120.267 120.500 -0.054 0.000 2.073 332 R HA -0.116 4.224 4.340 -0.000 0.000 0.234 332 R C 2.173 178.589 176.300 0.194 0.000 1.134 332 R CA 1.694 57.870 56.100 0.127 0.000 0.952 332 R CB -0.410 29.976 30.300 0.144 0.000 0.850 332 R HN 0.428 nan 8.270 nan 0.000 0.433 333 I N 0.277 120.957 120.570 0.183 0.000 2.226 333 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 333 I C 1.887 178.130 176.117 0.210 0.000 1.100 333 I CA 1.294 62.746 61.300 0.253 0.000 1.374 333 I CB -0.309 37.779 38.000 0.148 0.000 1.057 333 I HN 0.137 nan 8.210 nan 0.000 0.413 334 F N -0.342 119.638 119.950 0.050 0.000 2.373 334 F HA -0.221 4.306 4.527 -0.000 0.000 0.300 334 F C 1.784 177.638 175.800 0.090 0.000 1.080 334 F CA 1.140 59.160 58.000 0.033 0.000 1.417 334 F CB -0.157 38.782 39.000 -0.102 0.000 1.070 334 F HN 0.214 nan 8.300 nan 0.000 0.546 335 W N -0.382 120.995 121.300 0.129 0.000 3.114 335 W HA 0.139 4.799 4.660 -0.000 0.000 0.279 335 W C 1.561 178.043 176.519 -0.062 0.000 1.277 335 W CA 0.184 57.466 57.345 -0.105 0.000 1.630 335 W CB -0.506 28.866 29.460 -0.147 0.000 1.087 335 W HN 0.132 nan 8.180 nan 0.000 0.637 336 E N -2.045 118.310 120.200 0.259 0.000 2.465 336 E HA 0.046 4.396 4.350 -0.000 0.000 0.209 336 E C -0.161 176.421 176.600 -0.029 0.000 0.951 336 E CA 0.317 56.758 56.400 0.068 0.000 0.997 336 E CB 0.503 30.183 29.700 -0.032 0.000 1.025 336 E HN 0.002 nan 8.360 nan 0.000 0.500 337 Y N 0.000 120.378 120.300 0.130 0.000 2.660 337 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 337 Y CA 0.000 58.207 58.100 0.178 0.000 1.940 337 Y CB 0.000 38.553 38.460 0.155 0.000 1.050 337 Y HN 0.000 nan 8.280 nan 0.000 0.758