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 3gvd_1_F DATA FIRST_RESID 1 DATA SEQUENCE MSSEELEQVW SNIKSEARAL AECEPMLASF FHATLLKHEN LGSALSYILA DATA SEQUENCE NKLANPIMPA IAIREVVEEA YRSDAHMIVS AARDILAVRL RDPAVDKYST DATA SEQUENCE PLLYLKGFHA LQAYRIGHWL WAQDRKALAI YLQNQVSVAF GVDIHPAATI DATA SEQUENCE GCGIMLDHAT GIVIGETAVV ENDVSILQSV TLGGTGKTSG DRHPKIREGV DATA SEQUENCE MIGAGAKILG NIEVGRGAKI GAGSVVLQSV PAHTTAAGVP ARIVGKPESD DATA SEQUENCE KPSLDMDQHF N 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 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 2 S N 2.229 117.929 115.700 0.000 0.000 2.632 2 S HA 0.378 4.849 4.470 0.003 0.000 0.267 2 S C 1.025 175.620 174.600 -0.009 0.000 1.276 2 S CA 0.227 58.427 58.200 -0.001 0.000 0.998 2 S CB 1.662 64.862 63.200 -0.000 0.000 0.953 2 S HN 1.092 nan 8.310 nan 0.000 0.547 3 S N 1.454 117.150 115.700 -0.007 0.000 2.374 3 S HA -0.233 4.239 4.470 0.003 0.000 0.227 3 S C 1.350 175.945 174.600 -0.009 0.000 1.037 3 S CA 1.987 60.180 58.200 -0.012 0.000 1.024 3 S CB -0.988 62.207 63.200 -0.008 0.000 0.861 3 S HN 0.858 nan 8.310 nan 0.000 0.456 4 E N 1.426 121.622 120.200 -0.006 0.000 2.285 4 E HA -0.026 4.325 4.350 0.003 0.000 0.194 4 E C 2.009 178.603 176.600 -0.010 0.000 0.997 4 E CA 1.110 57.507 56.400 -0.004 0.000 0.845 4 E CB -0.238 29.460 29.700 -0.003 0.000 0.782 4 E HN 0.932 nan 8.360 nan 0.000 0.491 5 E N 0.410 120.601 120.200 -0.016 0.000 2.447 5 E HA -0.007 4.345 4.350 0.003 0.000 0.195 5 E C 1.669 178.247 176.600 -0.036 0.000 1.028 5 E CA 0.114 56.497 56.400 -0.028 0.000 0.876 5 E CB 0.018 29.703 29.700 -0.024 0.000 0.885 5 E HN 0.188 nan 8.360 nan 0.000 0.500 6 L N 1.662 122.870 121.223 -0.025 0.000 2.127 6 L HA 0.020 4.362 4.340 0.003 0.000 0.203 6 L C 2.068 178.947 176.870 0.016 0.000 1.080 6 L CA 1.612 56.438 54.840 -0.023 0.000 0.768 6 L CB -0.050 41.987 42.059 -0.037 0.000 0.924 6 L HN -0.047 nan 8.230 nan 0.000 0.444 7 E N -0.878 119.336 120.200 0.023 0.000 2.130 7 E HA -0.333 4.018 4.350 0.003 0.000 0.196 7 E C 2.065 178.700 176.600 0.059 0.000 0.998 7 E CA 1.465 57.906 56.400 0.069 0.000 0.806 7 E CB -0.076 29.649 29.700 0.042 0.000 0.738 7 E HN 0.464 nan 8.360 nan 0.000 0.459 8 Q N 0.509 120.305 119.800 -0.005 0.000 2.030 8 Q HA -0.168 4.173 4.340 0.003 0.000 0.204 8 Q C 2.106 178.034 176.000 -0.119 0.000 0.986 8 Q CA 1.814 57.583 55.803 -0.057 0.000 0.843 8 Q CB -0.245 28.448 28.738 -0.074 0.000 0.904 8 Q HN 0.158 nan 8.270 nan 0.000 0.420 9 V N 0.090 119.920 119.914 -0.141 0.000 2.343 9 V HA -0.250 3.871 4.120 0.003 0.000 0.247 9 V C 1.999 178.037 176.094 -0.093 0.000 1.051 9 V CA 1.978 64.129 62.300 -0.248 0.000 1.036 9 V CB -1.044 30.659 31.823 -0.200 0.000 0.654 9 V HN 0.596 nan 8.190 nan 0.000 0.451 10 W N 1.083 122.299 121.300 -0.141 0.000 2.355 10 W HA -0.221 4.441 4.660 0.002 0.000 0.309 10 W C 2.540 179.012 176.519 -0.078 0.000 1.206 10 W CA 1.816 59.105 57.345 -0.094 0.000 1.284 10 W CB -0.145 29.273 29.460 -0.069 0.000 1.145 10 W HN 0.347 nan 8.180 nan 0.000 0.502 11 S N 1.165 116.754 115.700 -0.186 0.000 2.399 11 S HA -0.227 4.244 4.470 0.003 0.000 0.231 11 S C 1.246 175.686 174.600 -0.267 0.000 1.022 11 S CA 1.767 59.818 58.200 -0.248 0.000 0.983 11 S CB -0.523 62.620 63.200 -0.095 0.000 0.803 11 S HN 0.303 nan 8.310 nan 0.000 0.480 12 N N 1.590 120.159 118.700 -0.218 0.000 2.135 12 N HA 0.123 4.865 4.740 0.003 0.000 0.186 12 N C 1.611 177.030 175.510 -0.151 0.000 1.027 12 N CA 0.848 53.821 53.050 -0.129 0.000 0.849 12 N CB -0.458 37.966 38.487 -0.105 0.000 1.002 12 N HN 0.340 nan 8.380 nan 0.000 0.425 13 I N 1.148 121.565 120.570 -0.256 0.000 2.163 13 I HA -0.290 3.882 4.170 0.003 0.000 0.243 13 I C 2.146 177.988 176.117 -0.458 0.000 1.085 13 I CA 1.211 62.327 61.300 -0.307 0.000 1.347 13 I CB -0.175 37.627 38.000 -0.329 0.000 1.044 13 I HN 0.134 nan 8.210 nan 0.000 0.408 14 K N 0.259 120.232 120.400 -0.711 0.000 2.103 14 K HA -0.174 4.148 4.320 0.003 0.000 0.207 14 K C 2.356 178.764 176.600 -0.320 0.000 1.048 14 K CA 1.680 57.623 56.287 -0.573 0.000 0.930 14 K CB -0.136 31.986 32.500 -0.630 0.000 0.716 14 K HN 0.210 nan 8.250 nan 0.000 0.444 15 S N 0.973 116.518 115.700 -0.258 0.000 2.356 15 S HA -0.137 4.334 4.470 0.003 0.000 0.223 15 S C 1.662 176.168 174.600 -0.156 0.000 1.032 15 S CA 1.208 59.309 58.200 -0.165 0.000 1.005 15 S CB -0.109 63.020 63.200 -0.120 0.000 0.867 15 S HN 0.332 nan 8.310 nan 0.000 0.449 16 E N 1.095 121.196 120.200 -0.164 0.000 2.130 16 E HA -0.180 4.172 4.350 0.003 0.000 0.196 16 E C 2.270 178.724 176.600 -0.244 0.000 0.998 16 E CA 1.071 57.367 56.400 -0.173 0.000 0.806 16 E CB -0.244 29.361 29.700 -0.157 0.000 0.738 16 E HN 0.512 nan 8.360 nan 0.000 0.459 17 A N 1.563 124.220 122.820 -0.271 0.000 1.858 17 A HA -0.204 4.118 4.320 0.003 0.000 0.216 17 A C 2.063 179.523 177.584 -0.207 0.000 1.190 17 A CA 1.452 53.306 52.037 -0.304 0.000 0.617 17 A CB -0.459 18.388 19.000 -0.255 0.000 0.827 17 A HN 0.093 nan 8.150 nan 0.000 0.443 18 R N -0.330 120.086 120.500 -0.140 0.000 2.117 18 R HA -0.156 4.186 4.340 0.003 0.000 0.243 18 R C 2.329 178.589 176.300 -0.067 0.000 1.143 18 R CA 1.390 57.447 56.100 -0.072 0.000 0.968 18 R CB -0.487 29.774 30.300 -0.065 0.000 0.863 18 R HN 0.533 nan 8.270 nan 0.000 0.444 19 A N 0.993 123.750 122.820 -0.104 0.000 1.898 19 A HA -0.010 4.311 4.320 0.003 0.000 0.214 19 A C 2.176 179.702 177.584 -0.098 0.000 1.183 19 A CA 0.649 52.635 52.037 -0.085 0.000 0.622 19 A CB -0.367 18.581 19.000 -0.088 0.000 0.824 19 A HN 0.137 nan 8.150 nan 0.000 0.444 20 L N -0.472 120.618 121.223 -0.222 0.000 2.012 20 L HA -0.262 4.079 4.340 0.003 0.000 0.210 20 L C 3.150 180.004 176.870 -0.027 0.000 1.073 20 L CA 1.248 55.901 54.840 -0.311 0.000 0.748 20 L CB -0.654 40.813 42.059 -0.987 0.000 0.891 20 L HN 0.468 nan 8.230 nan 0.000 0.431 21 A N 0.110 122.962 122.820 0.052 0.000 1.873 21 A HA -0.272 4.050 4.320 0.003 0.000 0.218 21 A C 2.119 179.810 177.584 0.180 0.000 1.193 21 A CA 2.068 54.295 52.037 0.317 0.000 0.629 21 A CB -0.619 18.529 19.000 0.246 0.000 0.826 21 A HN 0.497 nan 8.150 nan 0.000 0.447 22 E N -0.835 119.416 120.200 0.086 0.000 2.118 22 E HA -0.220 4.131 4.350 0.003 0.000 0.195 22 E C 2.133 178.772 176.600 0.065 0.000 0.992 22 E CA 1.476 57.911 56.400 0.058 0.000 0.804 22 E CB -0.449 29.265 29.700 0.025 0.000 0.741 22 E HN 0.887 nan 8.360 nan 0.000 0.458 23 C N 0.397 119.739 119.300 0.070 0.000 2.514 23 C HA 0.093 4.555 4.460 0.003 0.000 0.271 23 C C 0.965 176.016 174.990 0.103 0.000 1.399 23 C CA -0.291 58.767 59.018 0.067 0.000 1.765 23 C CB -0.072 27.694 27.740 0.044 0.000 1.893 23 C HN 0.019 nan 8.230 nan 0.000 0.531 24 E N 0.953 121.255 120.200 0.170 0.000 2.873 24 E HA 0.400 4.752 4.350 0.003 0.000 0.232 24 E C -2.000 174.697 176.600 0.163 0.000 1.123 24 E CA -2.264 54.246 56.400 0.182 0.000 0.809 24 E CB 0.926 30.785 29.700 0.265 0.000 1.366 24 E HN 0.198 nan 8.360 nan 0.000 0.400 25 P HA -0.108 nan 4.420 nan 0.000 0.223 25 P C 1.157 178.488 177.300 0.052 0.000 1.144 25 P CA 1.101 64.244 63.100 0.073 0.000 0.783 25 P CB 0.142 31.870 31.700 0.047 0.000 0.771 26 M N -1.932 117.692 119.600 0.040 0.000 2.419 26 M HA 0.011 4.493 4.480 0.003 0.000 0.264 26 M C 1.396 177.680 176.300 -0.027 0.000 1.082 26 M CA 1.281 56.585 55.300 0.007 0.000 1.119 26 M CB -0.225 32.372 32.600 -0.004 0.000 1.398 26 M HN 0.004 nan 8.290 nan 0.000 0.453 27 L N -1.433 119.764 121.223 -0.042 0.000 2.731 27 L HA 0.257 4.599 4.340 0.003 0.000 0.240 27 L C 2.434 179.188 176.870 -0.195 0.000 1.120 27 L CA -0.223 54.481 54.840 -0.226 0.000 0.913 27 L CB -0.371 41.381 42.059 -0.513 0.000 1.213 27 L HN 0.125 nan 8.230 nan 0.000 0.515 28 A N 0.167 123.029 122.820 0.069 0.000 1.948 28 A HA -0.224 4.098 4.320 0.003 0.000 0.220 28 A C 2.460 180.140 177.584 0.160 0.000 1.177 28 A CA 2.387 54.547 52.037 0.204 0.000 0.636 28 A CB -0.397 18.694 19.000 0.151 0.000 0.815 28 A HN 0.352 nan 8.150 nan 0.000 0.449 29 S N -1.727 114.033 115.700 0.100 0.000 2.395 29 S HA -0.008 4.464 4.470 0.003 0.000 0.225 29 S C 1.564 176.262 174.600 0.163 0.000 1.027 29 S CA 0.938 59.211 58.200 0.121 0.000 0.965 29 S CB -0.422 62.829 63.200 0.085 0.000 0.812 29 S HN 0.649 nan 8.310 nan 0.000 0.482 30 F N 2.170 122.087 119.950 -0.055 0.000 2.069 30 F HA -0.123 4.405 4.527 0.002 0.000 0.298 30 F C 1.566 177.365 175.800 -0.002 0.000 1.113 30 F CA 1.372 59.324 58.000 -0.080 0.000 1.214 30 F CB -0.573 38.270 39.000 -0.262 0.000 0.978 30 F HN 0.143 nan 8.300 nan 0.000 0.474 31 F N -0.207 119.728 119.950 -0.024 0.000 2.216 31 F HA -0.102 4.427 4.527 0.004 0.000 0.300 31 F C 2.589 178.302 175.800 -0.144 0.000 1.085 31 F CA 1.675 59.573 58.000 -0.170 0.000 1.326 31 F CB -1.545 37.466 39.000 0.019 0.000 1.027 31 F HN 0.200 nan 8.300 nan 0.000 0.497 32 H N -0.206 118.889 119.070 0.040 0.000 2.333 32 H HA 0.087 4.645 4.556 0.002 0.000 0.302 32 H C 2.161 177.395 175.328 -0.157 0.000 1.075 32 H CA 1.550 57.578 56.048 -0.035 0.000 1.348 32 H CB -0.138 29.621 29.762 -0.005 0.000 1.393 32 H HN 0.063 nan 8.280 nan 0.000 0.509 33 A N -1.159 121.572 122.820 -0.148 0.000 2.066 33 A HA -0.054 4.267 4.320 0.003 0.000 0.218 33 A C 2.301 179.487 177.584 -0.662 0.000 1.157 33 A CA 1.676 53.511 52.037 -0.335 0.000 0.670 33 A CB -0.550 18.410 19.000 -0.067 0.000 0.804 33 A HN 0.517 nan 8.150 nan 0.000 0.453 34 T N -0.982 113.300 114.554 -0.453 0.000 3.010 34 T HA 0.262 4.614 4.350 0.003 0.000 0.252 34 T C 1.510 176.198 174.700 -0.020 0.000 1.047 34 T CA 1.105 63.002 62.100 -0.339 0.000 1.140 34 T CB -0.081 68.543 68.868 -0.406 0.000 0.885 34 T HN 0.333 nan 8.240 nan 0.000 0.464 35 L N -0.739 120.441 121.223 -0.071 0.000 2.738 35 L HA 0.372 4.714 4.340 0.003 0.000 0.175 35 L C 2.008 178.873 176.870 -0.007 0.000 1.125 35 L CA 0.126 55.030 54.840 0.106 0.000 0.857 35 L CB -0.389 41.645 42.059 -0.042 0.000 1.300 35 L HN 0.038 nan 8.230 nan 0.000 0.499 36 L N 0.756 121.879 121.223 -0.165 0.000 2.189 36 L HA -0.231 4.110 4.340 0.003 0.000 0.214 36 L C 2.405 179.104 176.870 -0.285 0.000 1.097 36 L CA 1.478 56.201 54.840 -0.195 0.000 0.764 36 L CB -0.481 41.498 42.059 -0.134 0.000 0.900 36 L HN 0.275 nan 8.230 nan 0.000 0.436 37 K N -1.347 118.735 120.400 -0.530 0.000 2.365 37 K HA -0.006 4.316 4.320 0.003 0.000 0.197 37 K C 0.261 176.619 176.600 -0.402 0.000 1.042 37 K CA 0.217 56.165 56.287 -0.565 0.000 0.987 37 K CB 0.203 32.242 32.500 -0.769 0.000 0.779 37 K HN 0.316 nan 8.250 nan 0.000 0.484 38 H N 0.261 119.331 119.070 0.000 0.000 2.472 38 H HA 0.127 4.684 4.556 0.002 0.000 0.335 38 H C 0.192 175.616 175.328 0.161 0.000 1.136 38 H CA 0.006 56.074 56.048 0.033 0.000 1.264 38 H CB 1.556 31.298 29.762 -0.034 0.000 1.486 38 H HN 0.065 nan 8.280 nan 0.000 0.517 39 E N 0.807 121.081 120.200 0.123 0.000 2.474 39 E HA 0.026 4.378 4.350 0.003 0.000 0.195 39 E C -0.381 176.102 176.600 -0.195 0.000 1.039 39 E CA -0.055 56.403 56.400 0.098 0.000 0.881 39 E CB 0.316 30.038 29.700 0.037 0.000 0.970 39 E HN 0.626 nan 8.360 nan 0.000 0.486 40 N N -1.535 116.709 118.700 -0.760 0.000 3.127 40 N HA -0.005 4.736 4.740 0.003 0.000 0.239 40 N C -0.067 174.396 175.510 -1.746 0.000 1.407 40 N CA -0.659 51.576 53.050 -1.357 0.000 0.891 40 N CB 0.518 38.659 38.487 -0.578 0.000 1.447 40 N HN -0.116 nan 8.380 nan 0.000 0.507 41 L N 0.524 120.918 121.223 -1.383 0.000 2.127 41 L HA 0.211 4.553 4.340 0.003 0.000 0.211 41 L C 1.815 178.412 176.870 -0.456 0.000 1.089 41 L CA 2.594 56.965 54.840 -0.782 0.000 0.757 41 L CB -1.048 40.886 42.059 -0.209 0.000 0.899 41 L HN 0.902 nan 8.230 nan 0.000 0.434 42 G N -1.624 106.938 108.800 -0.396 0.000 2.404 42 G HA2 -0.223 3.739 3.960 0.003 0.000 0.215 42 G HA3 -0.223 3.739 3.960 0.003 0.000 0.215 42 G C 1.540 176.366 174.900 -0.122 0.000 1.174 42 G CA 0.802 45.784 45.100 -0.197 0.000 0.780 42 G HN 0.487 nan 8.290 nan 0.000 0.537 43 S N 1.249 116.774 115.700 -0.292 0.000 2.353 43 S HA -0.097 4.374 4.470 0.003 0.000 0.222 43 S C 2.828 177.075 174.600 -0.589 0.000 1.035 43 S CA 1.438 59.407 58.200 -0.384 0.000 1.025 43 S CB -0.583 62.380 63.200 -0.395 0.000 0.902 43 S HN 0.598 nan 8.310 nan 0.000 0.440 44 A N 1.358 123.815 122.820 -0.604 0.000 1.883 44 A HA -0.099 4.223 4.320 0.003 0.000 0.217 44 A C 2.169 179.730 177.584 -0.038 0.000 1.186 44 A CA 1.706 53.551 52.037 -0.319 0.000 0.624 44 A CB -0.815 18.238 19.000 0.088 0.000 0.822 44 A HN 0.423 nan 8.150 nan 0.000 0.444 45 L N 0.813 122.038 121.223 0.004 0.000 2.093 45 L HA -0.117 4.224 4.340 0.003 0.000 0.208 45 L C 2.671 179.623 176.870 0.137 0.000 1.085 45 L CA 2.744 57.672 54.840 0.145 0.000 0.755 45 L CB -0.639 41.523 42.059 0.172 0.000 0.904 45 L HN 0.507 nan 8.230 nan 0.000 0.435 46 S N -1.802 113.944 115.700 0.077 0.000 2.383 46 S HA -0.261 4.211 4.470 0.003 0.000 0.227 46 S C 2.117 176.709 174.600 -0.013 0.000 1.026 46 S CA 1.100 59.278 58.200 -0.036 0.000 0.981 46 S CB -1.214 61.908 63.200 -0.130 0.000 0.818 46 S HN 0.584 nan 8.310 nan 0.000 0.472 47 Y N 2.579 122.810 120.300 -0.116 0.000 2.089 47 Y HA -0.106 4.445 4.550 0.002 0.000 0.282 47 Y C 2.177 178.078 175.900 0.001 0.000 1.139 47 Y CA 1.762 59.829 58.100 -0.056 0.000 1.123 47 Y CB -0.416 38.009 38.460 -0.059 0.000 0.980 47 Y HN 0.143 nan 8.280 nan 0.000 0.493 48 I N 0.438 121.137 120.570 0.216 0.000 2.151 48 I HA -0.344 3.828 4.170 0.003 0.000 0.243 48 I C 2.499 178.614 176.117 -0.003 0.000 1.080 48 I CA 1.572 62.950 61.300 0.129 0.000 1.339 48 I CB -1.735 36.364 38.000 0.164 0.000 1.039 48 I HN 0.369 nan 8.210 nan 0.000 0.409 49 L N 0.278 121.509 121.223 0.014 0.000 2.093 49 L HA -0.140 4.201 4.340 0.003 0.000 0.208 49 L C 2.736 179.592 176.870 -0.023 0.000 1.085 49 L CA 1.164 56.004 54.840 0.000 0.000 0.755 49 L CB -0.556 41.523 42.059 0.033 0.000 0.904 49 L HN 0.210 nan 8.230 nan 0.000 0.435 50 A N 0.417 123.196 122.820 -0.068 0.000 1.877 50 A HA -0.257 4.064 4.320 0.003 0.000 0.216 50 A C 1.980 179.511 177.584 -0.088 0.000 1.186 50 A CA 2.266 54.249 52.037 -0.090 0.000 0.620 50 A CB -0.828 18.087 19.000 -0.142 0.000 0.822 50 A HN 0.518 nan 8.150 nan 0.000 0.443 51 N N -0.727 117.898 118.700 -0.125 0.000 2.188 51 N HA -0.124 4.618 4.740 0.003 0.000 0.184 51 N C 1.685 177.193 175.510 -0.003 0.000 1.018 51 N CA 1.083 54.083 53.050 -0.084 0.000 0.858 51 N CB -0.036 38.396 38.487 -0.092 0.000 0.989 51 N HN 0.194 nan 8.380 nan 0.000 0.426 52 K N 0.927 121.338 120.400 0.018 0.000 2.097 52 K HA 0.010 4.332 4.320 0.003 0.000 0.205 52 K C 1.671 178.323 176.600 0.087 0.000 1.050 52 K CA 0.797 57.153 56.287 0.115 0.000 0.938 52 K CB -0.242 32.320 32.500 0.103 0.000 0.718 52 K HN 0.271 nan 8.250 nan 0.000 0.442 53 L N 0.763 122.008 121.223 0.037 0.000 2.558 53 L HA 0.131 4.473 4.340 0.003 0.000 0.225 53 L C 0.798 177.661 176.870 -0.011 0.000 1.128 53 L CA -0.349 54.490 54.840 -0.002 0.000 0.868 53 L CB -0.181 41.894 42.059 0.027 0.000 1.006 53 L HN -0.091 nan 8.230 nan 0.000 0.454 54 A N 1.140 123.956 122.820 -0.006 0.000 2.531 54 A HA 0.199 4.521 4.320 0.003 0.000 0.236 54 A C 0.097 177.684 177.584 0.005 0.000 1.062 54 A CA 0.375 52.413 52.037 0.002 0.000 0.760 54 A CB 0.037 19.031 19.000 -0.011 0.000 0.995 54 A HN 0.371 nan 8.150 nan 0.000 0.501 55 N N 1.640 120.360 118.700 0.034 0.000 2.591 55 N HA 0.362 5.103 4.740 0.003 0.000 0.263 55 N C -2.660 172.876 175.510 0.044 0.000 1.308 55 N CA -1.609 51.466 53.050 0.041 0.000 0.837 55 N CB 1.793 40.330 38.487 0.083 0.000 1.548 55 N HN 0.061 nan 8.380 nan 0.000 0.493 56 P HA 0.001 nan 4.420 nan 0.000 0.216 56 P C 1.567 178.882 177.300 0.026 0.000 1.153 56 P CA 1.289 64.403 63.100 0.023 0.000 0.858 56 P CB 0.332 32.043 31.700 0.020 0.000 0.789 57 I N -2.280 118.320 120.570 0.050 0.000 2.248 57 I HA -0.172 3.999 4.170 0.003 0.000 0.248 57 I C 1.531 177.636 176.117 -0.020 0.000 1.107 57 I CA 1.299 62.617 61.300 0.030 0.000 1.373 57 I CB -0.129 37.929 38.000 0.097 0.000 1.055 57 I HN 0.045 nan 8.210 nan 0.000 0.418 58 M N 0.617 120.231 119.600 0.023 0.000 2.215 58 M HA 0.377 4.859 4.480 0.003 0.000 0.251 58 M C -2.863 173.449 176.300 0.021 0.000 0.987 58 M CA -1.657 53.636 55.300 -0.012 0.000 1.025 58 M CB 2.010 34.574 32.600 -0.061 0.000 2.064 58 M HN -0.323 nan 8.290 nan 0.000 0.473 59 P HA 0.333 nan 4.420 nan 0.000 0.276 59 P C -0.041 177.249 177.300 -0.017 0.000 1.252 59 P CA -0.189 62.907 63.100 -0.005 0.000 0.802 59 P CB 0.709 32.402 31.700 -0.011 0.000 1.035 60 A N 1.620 124.422 122.820 -0.031 0.000 1.940 60 A HA -0.191 4.131 4.320 0.003 0.000 0.219 60 A C 2.046 179.589 177.584 -0.069 0.000 1.176 60 A CA 1.532 53.533 52.037 -0.060 0.000 0.631 60 A CB -1.658 17.285 19.000 -0.094 0.000 0.814 60 A HN 0.657 nan 8.150 nan 0.000 0.446 61 I N -0.876 119.663 120.570 -0.052 0.000 2.361 61 I HA -0.240 3.932 4.170 0.003 0.000 0.251 61 I C 2.519 178.612 176.117 -0.039 0.000 1.133 61 I CA 1.346 62.620 61.300 -0.042 0.000 1.413 61 I CB -0.103 37.884 38.000 -0.022 0.000 1.073 61 I HN 0.344 nan 8.210 nan 0.000 0.424 62 A N 0.878 123.677 122.820 -0.036 0.000 1.874 62 A HA -0.065 4.256 4.320 0.003 0.000 0.214 62 A C 2.151 179.710 177.584 -0.042 0.000 1.189 62 A CA 1.106 53.122 52.037 -0.035 0.000 0.615 62 A CB -0.803 18.177 19.000 -0.033 0.000 0.830 62 A HN 0.445 nan 8.150 nan 0.000 0.443 63 I N -0.519 120.029 120.570 -0.037 0.000 2.315 63 I HA -0.303 3.869 4.170 0.003 0.000 0.251 63 I C 2.668 178.740 176.117 -0.075 0.000 1.125 63 I CA 1.596 62.873 61.300 -0.037 0.000 1.392 63 I CB -0.267 37.722 38.000 -0.019 0.000 1.065 63 I HN 0.348 nan 8.210 nan 0.000 0.424 64 R N 0.871 121.321 120.500 -0.084 0.000 2.115 64 R HA -0.152 4.190 4.340 0.003 0.000 0.230 64 R C 2.079 178.304 176.300 -0.126 0.000 1.111 64 R CA 1.245 57.279 56.100 -0.111 0.000 0.976 64 R CB 0.007 30.254 30.300 -0.090 0.000 0.870 64 R HN 0.442 nan 8.270 nan 0.000 0.445 65 E N -0.292 119.853 120.200 -0.092 0.000 2.047 65 E HA -0.158 4.194 4.350 0.003 0.000 0.191 65 E C 2.018 178.549 176.600 -0.115 0.000 0.987 65 E CA 1.465 57.813 56.400 -0.088 0.000 0.799 65 E CB 0.016 29.685 29.700 -0.052 0.000 0.752 65 E HN 0.120 nan 8.360 nan 0.000 0.449 66 V N 1.307 121.163 119.914 -0.097 0.000 2.219 66 V HA -0.288 3.834 4.120 0.003 0.000 0.248 66 V C 2.445 178.391 176.094 -0.247 0.000 1.053 66 V CA 1.780 64.021 62.300 -0.098 0.000 1.009 66 V CB -0.653 31.150 31.823 -0.034 0.000 0.636 66 V HN 0.132 nan 8.190 nan 0.000 0.445 67 V N -0.268 119.467 119.914 -0.298 0.000 2.392 67 V HA -0.225 3.896 4.120 0.003 0.000 0.249 67 V C 2.537 178.161 176.094 -0.783 0.000 1.059 67 V CA 1.864 63.838 62.300 -0.544 0.000 1.051 67 V CB -0.711 30.831 31.823 -0.469 0.000 0.658 67 V HN 0.597 nan 8.190 nan 0.000 0.455 68 E N -0.210 119.700 120.200 -0.483 0.000 2.150 68 E HA -0.235 4.117 4.350 0.003 0.000 0.193 68 E C 2.199 178.610 176.600 -0.316 0.000 0.985 68 E CA 1.108 57.286 56.400 -0.371 0.000 0.814 68 E CB -0.020 29.563 29.700 -0.196 0.000 0.752 68 E HN 0.743 nan 8.360 nan 0.000 0.466 69 E N 0.562 120.566 120.200 -0.328 0.000 2.112 69 E HA -0.070 4.282 4.350 0.003 0.000 0.190 69 E C 1.982 178.260 176.600 -0.535 0.000 0.979 69 E CA 0.669 56.909 56.400 -0.267 0.000 0.814 69 E CB 0.074 29.697 29.700 -0.128 0.000 0.762 69 E HN 0.134 nan 8.360 nan 0.000 0.460 70 A N 0.394 122.637 122.820 -0.961 0.000 1.972 70 A HA -0.160 4.162 4.320 0.003 0.000 0.219 70 A C 1.722 178.922 177.584 -0.640 0.000 1.169 70 A CA 1.083 52.174 52.037 -1.576 0.000 0.635 70 A CB -0.573 17.602 19.000 -1.375 0.000 0.810 70 A HN 0.342 nan 8.150 nan 0.000 0.446 71 Y N -0.357 119.665 120.300 -0.462 0.000 2.286 71 Y HA 0.017 4.569 4.550 0.003 0.000 0.293 71 Y C 2.460 178.249 175.900 -0.185 0.000 1.124 71 Y CA 0.669 58.604 58.100 -0.275 0.000 1.178 71 Y CB -0.869 37.465 38.460 -0.209 0.000 1.010 71 Y HN 0.279 nan 8.280 nan 0.000 0.536 72 R N -0.483 120.007 120.500 -0.016 0.000 2.091 72 R HA -0.162 4.180 4.340 0.003 0.000 0.238 72 R C 2.639 178.949 176.300 0.017 0.000 1.136 72 R CA 1.644 57.740 56.100 -0.007 0.000 0.959 72 R CB -0.461 29.829 30.300 -0.018 0.000 0.856 72 R HN 0.155 nan 8.270 nan 0.000 0.437 73 S N 0.012 115.717 115.700 0.009 0.000 2.371 73 S HA -0.124 4.347 4.470 0.003 0.000 0.224 73 S C 0.371 175.061 174.600 0.150 0.000 1.029 73 S CA 1.071 59.352 58.200 0.136 0.000 0.978 73 S CB 0.159 63.572 63.200 0.354 0.000 0.833 73 S HN 0.201 nan 8.310 nan 0.000 0.466 74 D N -0.181 120.265 120.400 0.076 0.000 2.405 74 D HA 0.562 5.203 4.640 0.003 0.000 0.264 74 D C 0.393 176.718 176.300 0.042 0.000 1.240 74 D CA 0.146 54.213 54.000 0.112 0.000 0.893 74 D CB 0.822 41.750 40.800 0.213 0.000 1.198 74 D HN 0.161 nan 8.370 nan 0.000 0.514 75 A N 2.477 125.311 122.820 0.023 0.000 2.070 75 A HA -0.216 4.106 4.320 0.003 0.000 0.220 75 A C 1.907 179.453 177.584 -0.064 0.000 1.159 75 A CA 1.076 53.083 52.037 -0.050 0.000 0.656 75 A CB -0.765 18.215 19.000 -0.033 0.000 0.800 75 A HN 0.763 nan 8.150 nan 0.000 0.453 76 H N -0.309 118.726 119.070 -0.059 0.000 2.457 76 H HA -0.078 4.480 4.556 0.003 0.000 0.297 76 H C 1.803 177.080 175.328 -0.085 0.000 1.092 76 H CA 1.777 57.794 56.048 -0.052 0.000 1.309 76 H CB -0.102 29.658 29.762 -0.004 0.000 1.382 76 H HN 0.521 nan 8.280 nan 0.000 0.535 77 M N -0.108 119.431 119.600 -0.102 0.000 2.202 77 M HA -0.172 4.310 4.480 0.003 0.000 0.262 77 M C 2.427 178.510 176.300 -0.362 0.000 1.063 77 M CA 1.290 56.482 55.300 -0.180 0.000 1.097 77 M CB -0.130 32.404 32.600 -0.109 0.000 1.382 77 M HN 0.241 nan 8.290 nan 0.000 0.413 78 I N -0.722 119.554 120.570 -0.489 0.000 2.315 78 I HA -0.223 3.948 4.170 0.003 0.000 0.248 78 I C 2.284 178.219 176.117 -0.303 0.000 1.117 78 I CA 0.882 61.898 61.300 -0.473 0.000 1.404 78 I CB -0.302 37.404 38.000 -0.490 0.000 1.071 78 I HN 0.048 nan 8.210 nan 0.000 0.419 79 V N 0.182 119.902 119.914 -0.323 0.000 2.427 79 V HA -0.246 3.876 4.120 0.003 0.000 0.248 79 V C 2.499 178.406 176.094 -0.311 0.000 1.051 79 V CA 1.980 64.098 62.300 -0.305 0.000 1.048 79 V CB -0.363 31.249 31.823 -0.351 0.000 0.666 79 V HN 0.380 nan 8.190 nan 0.000 0.456 80 S N 0.210 115.670 115.700 -0.401 0.000 2.368 80 S HA -0.160 4.311 4.470 0.003 0.000 0.225 80 S C 2.250 176.793 174.600 -0.095 0.000 1.030 80 S CA 1.356 59.417 58.200 -0.231 0.000 0.999 80 S CB -0.484 62.612 63.200 -0.173 0.000 0.844 80 S HN 0.657 nan 8.310 nan 0.000 0.459 81 A N 2.025 124.789 122.820 -0.094 0.000 1.865 81 A HA -0.023 4.299 4.320 0.003 0.000 0.217 81 A C 2.418 180.087 177.584 0.142 0.000 1.191 81 A CA 1.998 54.062 52.037 0.045 0.000 0.623 81 A CB -1.413 17.611 19.000 0.040 0.000 0.826 81 A HN 0.533 nan 8.150 nan 0.000 0.444 82 A N -0.547 122.292 122.820 0.032 0.000 1.884 82 A HA -0.260 4.062 4.320 0.003 0.000 0.219 82 A C 2.224 179.829 177.584 0.034 0.000 1.197 82 A CA 1.976 54.027 52.037 0.024 0.000 0.637 82 A CB -0.573 18.406 19.000 -0.035 0.000 0.827 82 A HN 0.434 nan 8.150 nan 0.000 0.450 83 R N -0.017 120.487 120.500 0.006 0.000 2.091 83 R HA -0.129 4.213 4.340 0.003 0.000 0.238 83 R C 1.616 177.955 176.300 0.066 0.000 1.136 83 R CA 1.629 57.740 56.100 0.020 0.000 0.959 83 R CB -1.020 29.277 30.300 -0.005 0.000 0.856 83 R HN 0.595 nan 8.270 nan 0.000 0.437 84 D N 0.461 120.926 120.400 0.108 0.000 2.144 84 D HA -0.090 4.552 4.640 0.003 0.000 0.199 84 D C 2.074 178.505 176.300 0.219 0.000 0.984 84 D CA 0.812 54.916 54.000 0.173 0.000 0.834 84 D CB -0.196 40.722 40.800 0.198 0.000 0.955 84 D HN 0.205 nan 8.370 nan 0.000 0.465 85 I N 0.706 121.406 120.570 0.216 0.000 2.179 85 I HA -0.233 3.939 4.170 0.003 0.000 0.242 85 I C 2.436 178.608 176.117 0.092 0.000 1.088 85 I CA 0.741 62.082 61.300 0.068 0.000 1.357 85 I CB -0.092 37.918 38.000 0.015 0.000 1.051 85 I HN -0.021 nan 8.210 nan 0.000 0.409 86 L N 0.241 121.524 121.223 0.100 0.000 2.131 86 L HA -0.191 4.151 4.340 0.003 0.000 0.210 86 L C 2.798 179.719 176.870 0.086 0.000 1.092 86 L CA 1.153 56.064 54.840 0.118 0.000 0.759 86 L CB -0.777 41.325 42.059 0.072 0.000 0.903 86 L HN 0.277 nan 8.230 nan 0.000 0.435 87 A N -0.247 122.614 122.820 0.068 0.000 1.902 87 A HA -0.137 4.185 4.320 0.003 0.000 0.217 87 A C 2.319 179.923 177.584 0.033 0.000 1.181 87 A CA 1.670 53.736 52.037 0.049 0.000 0.623 87 A CB -0.634 18.395 19.000 0.048 0.000 0.818 87 A HN 0.196 nan 8.150 nan 0.000 0.443 88 V N -0.071 119.863 119.914 0.033 0.000 2.323 88 V HA -0.198 3.923 4.120 0.003 0.000 0.244 88 V C 2.614 178.694 176.094 -0.023 0.000 1.041 88 V CA 2.203 64.502 62.300 -0.003 0.000 1.025 88 V CB -0.804 31.010 31.823 -0.015 0.000 0.656 88 V HN 0.677 nan 8.190 nan 0.000 0.451 89 R N 0.251 120.740 120.500 -0.018 0.000 2.113 89 R HA -0.219 4.123 4.340 0.003 0.000 0.244 89 R C 1.931 178.205 176.300 -0.044 0.000 1.142 89 R CA 2.091 58.154 56.100 -0.062 0.000 0.953 89 R CB -0.824 29.441 30.300 -0.059 0.000 0.860 89 R HN 0.374 nan 8.270 nan 0.000 0.438 90 L N -0.008 121.215 121.223 0.000 0.000 2.270 90 L HA 0.133 4.474 4.340 0.003 0.000 0.210 90 L C 1.760 178.629 176.870 -0.002 0.000 1.104 90 L CA 1.615 56.458 54.840 0.006 0.000 0.804 90 L CB -0.131 41.947 42.059 0.032 0.000 0.937 90 L HN 0.184 nan 8.230 nan 0.000 0.450 91 R N -1.715 118.782 120.500 -0.004 0.000 2.335 91 R HA 0.136 4.478 4.340 0.003 0.000 0.210 91 R C -0.204 176.086 176.300 -0.016 0.000 0.892 91 R CA -0.024 56.074 56.100 -0.005 0.000 1.048 91 R CB 0.432 30.733 30.300 0.001 0.000 1.067 91 R HN 0.100 nan 8.270 nan 0.000 0.524 92 D N 0.883 121.265 120.400 -0.029 0.000 2.381 92 D HA 0.177 4.818 4.640 0.003 0.000 0.235 92 D C -1.944 174.334 176.300 -0.036 0.000 1.068 92 D CA -2.642 51.334 54.000 -0.040 0.000 0.832 92 D CB 1.943 42.704 40.800 -0.065 0.000 1.101 92 D HN -0.213 nan 8.370 nan 0.000 0.515 93 P HA 0.026 nan 4.420 nan 0.000 0.223 93 P C 0.820 178.107 177.300 -0.022 0.000 1.151 93 P CA 0.549 63.637 63.100 -0.021 0.000 0.787 93 P CB 0.266 31.962 31.700 -0.008 0.000 0.788 94 A N -0.823 121.987 122.820 -0.017 0.000 2.119 94 A HA 0.072 4.394 4.320 0.003 0.000 0.216 94 A C 1.014 178.583 177.584 -0.025 0.000 1.152 94 A CA 0.648 52.678 52.037 -0.011 0.000 0.708 94 A CB -0.595 18.413 19.000 0.013 0.000 0.805 94 A HN 0.072 nan 8.150 nan 0.000 0.460 95 V N 1.560 121.448 119.914 -0.044 0.000 2.427 95 V HA 0.372 4.493 4.120 0.003 0.000 0.286 95 V C -0.175 175.863 176.094 -0.094 0.000 1.034 95 V CA 0.080 62.343 62.300 -0.062 0.000 0.893 95 V CB 1.555 33.336 31.823 -0.071 0.000 0.982 95 V HN 0.642 nan 8.190 nan 0.000 0.452 96 D N 1.959 122.291 120.400 -0.114 0.000 2.563 96 D HA 0.164 4.805 4.640 0.003 0.000 0.256 96 D C -0.053 176.112 176.300 -0.224 0.000 1.400 96 D CA -0.276 53.630 54.000 -0.157 0.000 0.800 96 D CB 0.336 41.071 40.800 -0.107 0.000 1.145 96 D HN 0.437 nan 8.370 nan 0.000 0.501 97 K N 0.069 120.335 120.400 -0.223 0.000 2.443 97 K HA 0.297 4.619 4.320 0.003 0.000 0.252 97 K C -0.302 176.144 176.600 -0.257 0.000 0.933 97 K CA -0.804 55.327 56.287 -0.260 0.000 0.792 97 K CB 1.891 34.309 32.500 -0.136 0.000 1.185 97 K HN -0.283 nan 8.250 nan 0.000 0.425 98 Y N 0.490 120.732 120.300 -0.096 0.000 2.207 98 Y HA -0.295 4.257 4.550 0.002 0.000 0.287 98 Y C 2.513 178.325 175.900 -0.148 0.000 1.156 98 Y CA 1.812 59.845 58.100 -0.112 0.000 1.182 98 Y CB -0.473 37.928 38.460 -0.098 0.000 0.979 98 Y HN 0.658 nan 8.280 nan 0.000 0.521 99 S N -1.473 114.220 115.700 -0.013 0.000 2.440 99 S HA -0.199 4.272 4.470 0.003 0.000 0.238 99 S C 1.871 176.397 174.600 -0.122 0.000 1.010 99 S CA 1.507 59.656 58.200 -0.085 0.000 0.972 99 S CB -1.051 62.073 63.200 -0.126 0.000 0.774 99 S HN 0.458 nan 8.310 nan 0.000 0.501 100 T N 3.660 118.166 114.554 -0.080 0.000 2.674 100 T HA -0.013 4.338 4.350 0.003 0.000 0.265 100 T C -0.463 174.173 174.700 -0.106 0.000 1.039 100 T CA 1.590 63.688 62.100 -0.003 0.000 1.150 100 T CB -1.329 67.565 68.868 0.044 0.000 0.864 100 T HN 0.479 nan 8.240 nan 0.000 0.427 101 P HA -0.036 nan 4.420 nan 0.000 0.216 101 P C 1.799 178.644 177.300 -0.759 0.000 1.153 101 P CA 0.822 63.654 63.100 -0.447 0.000 0.848 101 P CB -0.187 31.200 31.700 -0.522 0.000 0.787 102 L N -0.424 120.371 121.223 -0.713 0.000 2.012 102 L HA -0.138 4.204 4.340 0.003 0.000 0.210 102 L C 2.493 179.365 176.870 0.004 0.000 1.073 102 L CA 1.808 56.379 54.840 -0.449 0.000 0.748 102 L CB -1.532 40.415 42.059 -0.187 0.000 0.891 102 L HN -0.166 nan 8.230 nan 0.000 0.431 103 L N -2.402 118.738 121.223 -0.139 0.000 2.068 103 L HA -0.136 4.206 4.340 0.003 0.000 0.204 103 L C 1.879 178.736 176.870 -0.021 0.000 1.076 103 L CA 1.028 55.751 54.840 -0.195 0.000 0.753 103 L CB -0.390 41.190 42.059 -0.798 0.000 0.910 103 L HN 0.257 nan 8.230 nan 0.000 0.439 104 Y N -1.959 118.455 120.300 0.189 0.000 2.585 104 Y HA 0.260 4.811 4.550 0.002 0.000 0.272 104 Y C 0.377 176.257 175.900 -0.033 0.000 1.119 104 Y CA -1.192 57.002 58.100 0.155 0.000 1.255 104 Y CB 0.084 38.609 38.460 0.108 0.000 1.284 104 Y HN -0.140 nan 8.280 nan 0.000 0.499 105 L N 3.166 124.324 121.223 -0.108 0.000 2.385 105 L HA 0.123 4.465 4.340 0.003 0.000 0.281 105 L C 1.564 178.248 176.870 -0.309 0.000 1.106 105 L CA -0.118 54.633 54.840 -0.147 0.000 0.856 105 L CB 0.694 42.683 42.059 -0.117 0.000 1.186 105 L HN 0.300 nan 8.230 nan 0.000 0.453 106 K N 2.234 122.522 120.400 -0.187 0.000 2.148 106 K HA -0.073 4.249 4.320 0.003 0.000 0.204 106 K C 1.681 178.139 176.600 -0.236 0.000 1.050 106 K CA 1.284 57.366 56.287 -0.341 0.000 0.942 106 K CB -0.319 32.012 32.500 -0.282 0.000 0.724 106 K HN 0.573 nan 8.250 nan 0.000 0.446 107 G N 1.253 109.998 108.800 -0.090 0.000 2.459 107 G HA2 -0.307 3.655 3.960 0.003 0.000 0.217 107 G HA3 -0.307 3.655 3.960 0.003 0.000 0.217 107 G C 1.328 176.217 174.900 -0.017 0.000 1.183 107 G CA 0.821 45.903 45.100 -0.028 0.000 0.776 107 G HN 0.422 nan 8.290 nan 0.000 0.552 108 F N 1.281 121.132 119.950 -0.165 0.000 2.154 108 F HA -0.167 4.362 4.527 0.002 0.000 0.301 108 F C 2.570 178.328 175.800 -0.069 0.000 1.087 108 F CA 2.262 60.178 58.000 -0.139 0.000 1.274 108 F CB -0.300 38.581 39.000 -0.198 0.000 1.009 108 F HN 0.353 nan 8.300 nan 0.000 0.485 109 H N -1.058 118.010 119.070 -0.003 0.000 2.495 109 H HA 0.076 4.634 4.556 0.003 0.000 0.287 109 H C 2.212 177.504 175.328 -0.061 0.000 1.033 109 H CA 0.474 56.468 56.048 -0.090 0.000 1.307 109 H CB -0.044 29.595 29.762 -0.205 0.000 1.401 109 H HN 0.386 nan 8.280 nan 0.000 0.555 110 A N 0.654 123.512 122.820 0.063 0.000 1.975 110 A HA -0.036 4.285 4.320 0.003 0.000 0.215 110 A C 2.085 179.729 177.584 0.099 0.000 1.170 110 A CA 0.402 52.542 52.037 0.171 0.000 0.656 110 A CB -0.290 18.819 19.000 0.181 0.000 0.821 110 A HN 0.271 nan 8.150 nan 0.000 0.449 111 L N -0.257 120.958 121.223 -0.013 0.000 1.994 111 L HA -0.173 4.168 4.340 0.003 0.000 0.208 111 L C 2.366 179.253 176.870 0.027 0.000 1.071 111 L CA 2.119 56.945 54.840 -0.023 0.000 0.745 111 L CB -0.586 41.396 42.059 -0.128 0.000 0.892 111 L HN 0.342 nan 8.230 nan 0.000 0.431 112 Q N -0.266 119.443 119.800 -0.151 0.000 2.119 112 Q HA -0.041 4.300 4.340 0.003 0.000 0.201 112 Q C 2.320 178.342 176.000 0.037 0.000 0.972 112 Q CA 1.517 57.257 55.803 -0.105 0.000 0.847 112 Q CB -0.887 27.698 28.738 -0.254 0.000 0.903 112 Q HN 0.636 nan 8.270 nan 0.000 0.433 113 A N 0.513 123.382 122.820 0.082 0.000 1.972 113 A HA -0.205 4.116 4.320 0.003 0.000 0.219 113 A C 1.996 179.650 177.584 0.117 0.000 1.169 113 A CA 1.413 53.518 52.037 0.113 0.000 0.635 113 A CB -0.845 18.255 19.000 0.167 0.000 0.810 113 A HN 0.480 nan 8.150 nan 0.000 0.446 114 Y N 0.699 121.027 120.300 0.046 0.000 2.293 114 Y HA -0.156 4.395 4.550 0.003 0.000 0.291 114 Y C 2.241 178.202 175.900 0.102 0.000 1.137 114 Y CA 1.756 59.886 58.100 0.050 0.000 1.202 114 Y CB -0.267 38.197 38.460 0.006 0.000 0.990 114 Y HN 0.261 nan 8.280 nan 0.000 0.537 115 R N -0.115 120.200 120.500 -0.308 0.000 2.092 115 R HA -0.095 4.246 4.340 0.003 0.000 0.231 115 R C 2.015 178.274 176.300 -0.068 0.000 1.119 115 R CA 1.742 57.643 56.100 -0.332 0.000 0.970 115 R CB -0.462 29.809 30.300 -0.048 0.000 0.864 115 R HN 0.369 nan 8.270 nan 0.000 0.440 116 I N 0.389 120.966 120.570 0.011 0.000 2.252 116 I HA -0.122 4.049 4.170 0.003 0.000 0.245 116 I C 2.526 178.744 176.117 0.169 0.000 1.102 116 I CA 1.551 62.907 61.300 0.094 0.000 1.385 116 I CB -0.632 37.386 38.000 0.030 0.000 1.064 116 I HN 0.228 nan 8.210 nan 0.000 0.414 117 G N -0.942 107.905 108.800 0.079 0.000 2.418 117 G HA2 -0.337 3.625 3.960 0.003 0.000 0.217 117 G HA3 -0.337 3.625 3.960 0.003 0.000 0.217 117 G C 1.644 176.615 174.900 0.119 0.000 1.158 117 G CA 1.202 46.368 45.100 0.110 0.000 0.771 117 G HN 0.455 nan 8.290 nan 0.000 0.545 118 H N -1.212 117.754 119.070 -0.173 0.000 2.353 118 H HA -0.137 4.421 4.556 0.003 0.000 0.300 118 H C 2.158 177.542 175.328 0.094 0.000 1.090 118 H CA 1.994 57.942 56.048 -0.167 0.000 1.327 118 H CB -0.316 29.074 29.762 -0.621 0.000 1.383 118 H HN 0.461 nan 8.280 nan 0.000 0.508 119 W N 0.191 121.485 121.300 -0.010 0.000 2.335 119 W HA -0.191 4.470 4.660 0.003 0.000 0.311 119 W C 1.689 178.216 176.519 0.013 0.000 1.213 119 W CA 1.114 58.464 57.345 0.008 0.000 1.274 119 W CB -0.430 29.055 29.460 0.042 0.000 1.148 119 W HN 0.248 nan 8.180 nan 0.000 0.498 120 L N 0.209 121.539 121.223 0.178 0.000 2.141 120 L HA -0.191 4.151 4.340 0.003 0.000 0.209 120 L C 2.142 178.967 176.870 -0.076 0.000 1.094 120 L CA 1.460 56.296 54.840 -0.007 0.000 0.763 120 L CB -1.830 40.343 42.059 0.189 0.000 0.908 120 L HN 0.365 nan 8.230 nan 0.000 0.437 121 W N 0.027 121.220 121.300 -0.180 0.000 2.425 121 W HA -0.126 4.535 4.660 0.002 0.000 0.277 121 W C 1.724 178.108 176.519 -0.225 0.000 1.231 121 W CA 1.382 58.628 57.345 -0.164 0.000 1.248 121 W CB 0.127 29.508 29.460 -0.132 0.000 1.117 121 W HN 0.233 nan 8.180 nan 0.000 0.568 122 A N -0.259 122.464 122.820 -0.162 0.000 2.308 122 A HA 0.047 4.368 4.320 0.003 0.000 0.217 122 A C 1.264 178.628 177.584 -0.366 0.000 1.216 122 A CA 0.286 52.176 52.037 -0.244 0.000 0.864 122 A CB -0.212 18.661 19.000 -0.212 0.000 0.902 122 A HN 0.186 nan 8.150 nan 0.000 0.499 123 Q N -0.061 119.458 119.800 -0.467 0.000 2.201 123 Q HA 0.101 4.443 4.340 0.003 0.000 0.236 123 Q C -0.496 175.309 176.000 -0.324 0.000 0.857 123 Q CA 0.162 55.670 55.803 -0.491 0.000 1.025 123 Q CB -0.016 28.242 28.738 -0.800 0.000 1.124 123 Q HN 0.566 nan 8.270 nan 0.000 0.473 124 D N 1.420 121.640 120.400 -0.300 0.000 2.751 124 D HA -0.209 4.433 4.640 0.003 0.000 0.233 124 D C -0.583 175.583 176.300 -0.222 0.000 1.149 124 D CA 0.707 54.550 54.000 -0.262 0.000 0.682 124 D CB -0.533 40.147 40.800 -0.200 0.000 1.068 124 D HN 0.252 nan 8.370 nan 0.000 0.429 125 R N -0.020 120.348 120.500 -0.220 0.000 2.881 125 R HA 0.227 4.569 4.340 0.003 0.000 0.331 125 R C 1.359 177.602 176.300 -0.095 0.000 1.207 125 R CA -0.446 55.574 56.100 -0.133 0.000 1.265 125 R CB 0.558 30.804 30.300 -0.090 0.000 1.351 125 R HN 0.065 nan 8.270 nan 0.000 0.613 126 K N 0.649 120.939 120.400 -0.184 0.000 2.103 126 K HA -0.029 4.293 4.320 0.003 0.000 0.204 126 K C 2.034 178.645 176.600 0.019 0.000 1.052 126 K CA 1.311 57.496 56.287 -0.171 0.000 0.945 126 K CB 0.097 32.288 32.500 -0.516 0.000 0.722 126 K HN 0.257 nan 8.250 nan 0.000 0.443 127 A N 1.664 124.475 122.820 -0.016 0.000 1.884 127 A HA -0.227 4.095 4.320 0.003 0.000 0.219 127 A C 2.105 179.741 177.584 0.087 0.000 1.197 127 A CA 1.593 53.648 52.037 0.031 0.000 0.637 127 A CB -0.758 18.237 19.000 -0.009 0.000 0.827 127 A HN 0.246 nan 8.150 nan 0.000 0.450 128 L N -0.389 120.873 121.223 0.066 0.000 2.046 128 L HA -0.076 4.266 4.340 0.003 0.000 0.208 128 L C 2.701 179.688 176.870 0.195 0.000 1.077 128 L CA 2.258 57.164 54.840 0.110 0.000 0.747 128 L CB -0.916 41.181 42.059 0.064 0.000 0.896 128 L HN 0.379 nan 8.230 nan 0.000 0.432 129 A N -0.706 122.227 122.820 0.188 0.000 1.969 129 A HA -0.132 4.190 4.320 0.003 0.000 0.218 129 A C 2.114 179.800 177.584 0.169 0.000 1.169 129 A CA 1.644 53.811 52.037 0.216 0.000 0.635 129 A CB -0.637 18.565 19.000 0.337 0.000 0.810 129 A HN 0.419 nan 8.150 nan 0.000 0.445 130 I N -1.583 119.097 120.570 0.183 0.000 2.439 130 I HA -0.159 4.012 4.170 0.003 0.000 0.251 130 I C 2.306 178.474 176.117 0.085 0.000 1.139 130 I CA 1.172 62.534 61.300 0.104 0.000 1.438 130 I CB -1.401 36.678 38.000 0.132 0.000 1.085 130 I HN 0.601 nan 8.210 nan 0.000 0.427 131 Y N 1.990 122.307 120.300 0.028 0.000 2.145 131 Y HA -0.192 4.360 4.550 0.002 0.000 0.286 131 Y C 2.428 178.331 175.900 0.004 0.000 1.145 131 Y CA 1.729 59.836 58.100 0.012 0.000 1.148 131 Y CB -0.372 38.094 38.460 0.011 0.000 0.981 131 Y HN 0.003 nan 8.280 nan 0.000 0.507 132 L N 0.532 121.776 121.223 0.035 0.000 2.141 132 L HA -0.208 4.133 4.340 0.003 0.000 0.209 132 L C 2.733 179.546 176.870 -0.095 0.000 1.094 132 L CA 1.650 56.457 54.840 -0.055 0.000 0.763 132 L CB -0.713 41.407 42.059 0.103 0.000 0.908 132 L HN 0.392 nan 8.230 nan 0.000 0.437 133 Q N 0.618 120.385 119.800 -0.055 0.000 2.020 133 Q HA -0.217 4.125 4.340 0.003 0.000 0.202 133 Q C 1.807 177.752 176.000 -0.093 0.000 0.982 133 Q CA 1.727 57.498 55.803 -0.055 0.000 0.838 133 Q CB -0.042 28.645 28.738 -0.085 0.000 0.899 133 Q HN 0.534 nan 8.270 nan 0.000 0.423 134 N N 0.213 118.836 118.700 -0.130 0.000 2.331 134 N HA -0.155 4.587 4.740 0.003 0.000 0.180 134 N C 1.782 177.177 175.510 -0.192 0.000 1.019 134 N CA 1.071 54.042 53.050 -0.132 0.000 0.881 134 N CB -0.051 38.370 38.487 -0.110 0.000 0.972 134 N HN 0.311 nan 8.380 nan 0.000 0.435 135 Q N 1.272 120.894 119.800 -0.296 0.000 2.167 135 Q HA 0.004 4.346 4.340 0.003 0.000 0.202 135 Q C 1.830 177.665 176.000 -0.274 0.000 0.970 135 Q CA 1.061 56.660 55.803 -0.339 0.000 0.855 135 Q CB -0.183 28.253 28.738 -0.504 0.000 0.911 135 Q HN 0.056 nan 8.270 nan 0.000 0.438 136 V N -0.009 119.791 119.914 -0.191 0.000 2.453 136 V HA -0.178 3.943 4.120 0.003 0.000 0.247 136 V C 2.317 178.352 176.094 -0.100 0.000 1.048 136 V CA 1.683 63.903 62.300 -0.135 0.000 1.049 136 V CB -0.773 31.075 31.823 0.042 0.000 0.672 136 V HN 0.449 nan 8.190 nan 0.000 0.457 137 S N -0.303 115.355 115.700 -0.069 0.000 2.368 137 S HA -0.165 4.306 4.470 0.003 0.000 0.225 137 S C 1.968 176.531 174.600 -0.062 0.000 1.030 137 S CA 1.882 60.061 58.200 -0.035 0.000 0.999 137 S CB -0.138 63.043 63.200 -0.032 0.000 0.844 137 S HN 0.335 nan 8.310 nan 0.000 0.459 138 V N 1.763 121.607 119.914 -0.116 0.000 2.307 138 V HA -0.058 4.064 4.120 0.003 0.000 0.245 138 V C 2.831 178.829 176.094 -0.161 0.000 1.045 138 V CA 1.729 63.959 62.300 -0.117 0.000 1.024 138 V CB -1.257 30.488 31.823 -0.129 0.000 0.651 138 V HN 0.595 nan 8.190 nan 0.000 0.449 139 A N -0.572 122.056 122.820 -0.321 0.000 1.898 139 A HA -0.081 4.241 4.320 0.003 0.000 0.216 139 A C 1.747 179.108 177.584 -0.371 0.000 1.181 139 A CA 1.770 53.499 52.037 -0.514 0.000 0.620 139 A CB -0.407 17.996 19.000 -0.994 0.000 0.819 139 A HN 0.530 nan 8.150 nan 0.000 0.442 140 F N -1.599 118.373 119.950 0.037 0.000 2.706 140 F HA 0.410 4.938 4.527 0.003 0.000 0.313 140 F C 1.732 177.559 175.800 0.046 0.000 1.096 140 F CA -0.408 57.626 58.000 0.058 0.000 1.219 140 F CB -0.314 38.736 39.000 0.084 0.000 1.051 140 F HN 0.330 nan 8.300 nan 0.000 0.568 141 G N 0.987 109.873 108.800 0.143 0.000 2.166 141 G HA2 -0.262 3.699 3.960 0.003 0.000 0.260 141 G HA3 -0.262 3.699 3.960 0.003 0.000 0.260 141 G C -0.063 174.897 174.900 0.100 0.000 0.986 141 G CA 0.389 45.547 45.100 0.097 0.000 0.683 141 G HN 0.201 nan 8.290 nan 0.000 0.527 142 V N 0.988 120.983 119.914 0.135 0.000 2.347 142 V HA 0.485 4.606 4.120 0.003 0.000 0.280 142 V C -0.285 175.851 176.094 0.070 0.000 1.021 142 V CA -0.698 61.667 62.300 0.109 0.000 0.847 142 V CB 1.789 33.701 31.823 0.148 0.000 0.990 142 V HN 0.288 nan 8.190 nan 0.000 0.444 143 D N 5.732 126.154 120.400 0.038 0.000 2.473 143 D HA 0.411 5.053 4.640 0.003 0.000 0.226 143 D C -0.509 175.793 176.300 0.005 0.000 1.089 143 D CA -0.165 53.845 54.000 0.018 0.000 0.883 143 D CB 0.659 41.467 40.800 0.013 0.000 1.029 143 D HN 0.439 nan 8.370 nan 0.000 0.517 144 I N 3.491 124.066 120.570 0.009 0.000 2.362 144 I HA 0.136 4.308 4.170 0.003 0.000 0.289 144 I C 0.467 176.599 176.117 0.025 0.000 0.994 144 I CA -0.981 60.313 61.300 -0.009 0.000 1.158 144 I CB 1.578 39.561 38.000 -0.028 0.000 1.315 144 I HN 0.296 nan 8.210 nan 0.000 0.451 145 H N 8.894 127.906 119.070 -0.096 0.000 2.732 145 H HA 0.158 4.716 4.556 0.003 0.000 0.351 145 H C -1.780 173.499 175.328 -0.082 0.000 1.090 145 H CA -1.438 54.529 56.048 -0.135 0.000 1.431 145 H CB 1.848 31.472 29.762 -0.231 0.000 1.447 145 H HN 0.366 nan 8.280 nan 0.000 0.582 146 P HA 0.002 nan 4.420 nan 0.000 0.236 146 P C 0.639 177.844 177.300 -0.158 0.000 1.177 146 P CA 0.714 63.790 63.100 -0.039 0.000 0.773 146 P CB 0.248 31.843 31.700 -0.176 0.000 0.878 147 A N -0.201 122.406 122.820 -0.356 0.000 2.218 147 A HA 0.420 4.741 4.320 0.003 0.000 0.209 147 A C 1.343 178.901 177.584 -0.042 0.000 1.168 147 A CA 0.123 51.864 52.037 -0.494 0.000 0.804 147 A CB -0.755 17.822 19.000 -0.705 0.000 0.834 147 A HN 0.247 nan 8.150 nan 0.000 0.482 148 A N -0.001 122.851 122.820 0.054 0.000 2.425 148 A HA 0.494 4.815 4.320 0.003 0.000 0.242 148 A C 0.275 177.931 177.584 0.120 0.000 1.077 148 A CA 0.317 52.352 52.037 -0.003 0.000 0.781 148 A CB -0.070 18.846 19.000 -0.141 0.000 1.020 148 A HN 0.254 nan 8.150 nan 0.000 0.494 149 T N 2.701 117.264 114.554 0.015 0.000 2.821 149 T HA 0.546 4.897 4.350 0.003 0.000 0.307 149 T C -0.378 174.274 174.700 -0.080 0.000 1.034 149 T CA 0.213 62.318 62.100 0.008 0.000 0.953 149 T CB -0.172 68.733 68.868 0.061 0.000 0.968 149 T HN 0.418 nan 8.240 nan 0.000 0.462 150 I N 2.447 122.951 120.570 -0.110 0.000 2.447 150 I HA 0.478 4.649 4.170 0.003 0.000 0.287 150 I C 1.140 177.237 176.117 -0.033 0.000 1.023 150 I CA -0.960 60.250 61.300 -0.149 0.000 1.083 150 I CB 1.882 39.637 38.000 -0.408 0.000 1.245 150 I HN 0.686 nan 8.210 nan 0.000 0.434 151 G N 4.372 113.159 108.800 -0.022 0.000 2.447 151 G HA2 0.342 4.304 3.960 0.003 0.000 0.269 151 G HA3 0.342 4.304 3.960 0.003 0.000 0.269 151 G C -0.077 174.842 174.900 0.032 0.000 1.455 151 G CA -0.114 44.999 45.100 0.023 0.000 1.061 151 G HN 0.822 nan 8.290 nan 0.000 0.545 152 C N -4.675 114.651 119.300 0.043 0.000 3.028 152 C HA 0.876 5.337 4.460 0.003 0.000 0.338 152 C C 1.183 176.188 174.990 0.025 0.000 1.366 152 C CA 0.140 59.175 59.018 0.029 0.000 1.610 152 C CB 0.875 28.627 27.740 0.020 0.000 2.063 152 C HN 2.351 nan 8.230 nan 0.000 0.463 153 G N 0.914 109.730 108.800 0.026 0.000 2.198 153 G HA2 -0.135 3.827 3.960 0.003 0.000 0.257 153 G HA3 -0.135 3.827 3.960 0.003 0.000 0.257 153 G C -0.389 174.525 174.900 0.024 0.000 1.042 153 G CA 0.378 45.496 45.100 0.030 0.000 0.791 153 G HN 0.880 nan 8.290 nan 0.000 0.502 154 I N 0.309 120.891 120.570 0.020 0.000 2.385 154 I HA 0.518 4.690 4.170 0.003 0.000 0.294 154 I C 0.590 176.720 176.117 0.022 0.000 0.988 154 I CA -0.725 60.578 61.300 0.005 0.000 1.265 154 I CB 1.563 39.551 38.000 -0.021 0.000 1.388 154 I HN 0.288 nan 8.210 nan 0.000 0.480 155 M N 7.618 127.223 119.600 0.010 0.000 2.181 155 M HA 0.435 4.916 4.480 0.003 0.000 0.323 155 M C -1.587 174.706 176.300 -0.012 0.000 1.004 155 M CA -0.562 54.743 55.300 0.009 0.000 0.941 155 M CB 1.164 33.763 32.600 -0.002 0.000 1.579 155 M HN 0.438 nan 8.290 nan 0.000 0.427 156 L N 4.618 125.835 121.223 -0.011 0.000 2.504 156 L HA 0.333 4.675 4.340 0.003 0.000 0.249 156 L C -0.381 176.463 176.870 -0.043 0.000 1.120 156 L CA -0.698 54.130 54.840 -0.021 0.000 0.997 156 L CB 0.164 42.215 42.059 -0.015 0.000 1.349 156 L HN 0.642 nan 8.230 nan 0.000 0.439 157 D N 2.095 122.443 120.400 -0.086 0.000 2.417 157 D HA 0.036 4.677 4.640 0.003 0.000 0.250 157 D C 1.036 177.215 176.300 -0.201 0.000 1.166 157 D CA 0.735 54.592 54.000 -0.239 0.000 0.881 157 D CB 0.454 41.067 40.800 -0.311 0.000 1.164 157 D HN 0.440 nan 8.370 nan 0.000 0.467 158 H N 3.423 122.499 119.070 0.010 0.000 4.856 158 H HA -0.386 4.172 4.556 0.003 0.000 0.059 158 H C 1.404 176.744 175.328 0.020 0.000 0.596 158 H CA 2.393 58.449 56.048 0.014 0.000 0.946 158 H CB -1.668 28.102 29.762 0.013 0.000 0.453 158 H HN 0.709 nan 8.280 nan 0.000 0.801 159 A N -0.777 122.127 122.820 0.140 0.000 4.018 159 A HA -0.260 4.062 4.320 0.003 0.000 0.252 159 A C 1.026 178.663 177.584 0.088 0.000 0.872 159 A CA 2.118 54.204 52.037 0.081 0.000 1.417 159 A CB -2.486 16.545 19.000 0.051 0.000 1.002 159 A HN 0.886 nan 8.150 nan 0.000 0.777 160 T N 0.130 114.745 114.554 0.102 0.000 2.866 160 T HA 0.458 4.810 4.350 0.003 0.000 0.293 160 T C 1.913 176.652 174.700 0.066 0.000 1.005 160 T CA 1.745 63.898 62.100 0.088 0.000 1.162 160 T CB 0.740 69.654 68.868 0.077 0.000 0.968 160 T HN 2.351 nan 8.240 nan 0.000 0.530 161 G N 2.977 111.812 108.800 0.058 0.000 2.258 161 G HA2 -0.231 3.731 3.960 0.003 0.000 0.233 161 G HA3 -0.231 3.731 3.960 0.003 0.000 0.233 161 G C 0.287 175.209 174.900 0.036 0.000 1.006 161 G CA -0.406 44.719 45.100 0.042 0.000 0.620 161 G HN 0.763 nan 8.290 nan 0.000 0.511 162 I N 1.771 122.364 120.570 0.038 0.000 2.742 162 I HA 0.231 4.403 4.170 0.003 0.000 0.287 162 I C 0.318 176.444 176.117 0.015 0.000 1.186 162 I CA 0.467 61.780 61.300 0.022 0.000 1.417 162 I CB 0.758 38.767 38.000 0.016 0.000 1.377 162 I HN -0.048 nan 8.210 nan 0.000 0.556 163 V N 8.700 128.618 119.914 0.007 0.000 2.407 163 V HA 0.450 4.572 4.120 0.003 0.000 0.291 163 V C -0.046 176.037 176.094 -0.018 0.000 1.018 163 V CA -0.417 61.885 62.300 0.003 0.000 0.842 163 V CB 1.787 33.621 31.823 0.019 0.000 0.996 163 V HN 0.451 nan 8.190 nan 0.000 0.426 164 I N 4.064 124.604 120.570 -0.049 0.000 2.410 164 I HA 0.567 4.739 4.170 0.003 0.000 0.286 164 I C 0.929 176.950 176.117 -0.160 0.000 1.009 164 I CA -0.296 60.944 61.300 -0.100 0.000 1.111 164 I CB 1.922 39.834 38.000 -0.146 0.000 1.262 164 I HN 0.705 nan 8.210 nan 0.000 0.443 165 G N 3.405 112.026 108.800 -0.297 0.000 2.616 165 G HA2 0.101 4.063 3.960 0.003 0.000 0.268 165 G HA3 0.101 4.063 3.960 0.003 0.000 0.268 165 G C 0.698 175.042 174.900 -0.926 0.000 1.213 165 G CA -0.238 44.401 45.100 -0.769 0.000 0.926 165 G HN 0.802 nan 8.290 nan 0.000 0.523 166 E N -1.408 118.169 120.200 -1.037 0.000 2.077 166 E HA -0.181 4.171 4.350 0.003 0.000 0.193 166 E C 2.009 178.324 176.600 -0.474 0.000 0.989 166 E CA 1.763 57.632 56.400 -0.885 0.000 0.800 166 E CB -0.185 28.919 29.700 -0.994 0.000 0.746 166 E HN 0.473 nan 8.360 nan 0.000 0.452 167 T N -1.640 112.781 114.554 -0.222 0.000 3.206 167 T HA 0.549 4.901 4.350 0.003 0.000 0.253 167 T C 0.235 174.951 174.700 0.026 0.000 1.042 167 T CA -0.079 62.037 62.100 0.027 0.000 0.931 167 T CB 0.587 69.560 68.868 0.175 0.000 1.029 167 T HN 0.292 nan 8.240 nan 0.000 0.564 168 A N 0.823 123.587 122.820 -0.093 0.000 2.286 168 A HA 0.740 5.062 4.320 0.003 0.000 0.286 168 A C -0.345 177.208 177.584 -0.052 0.000 1.097 168 A CA -0.614 51.399 52.037 -0.039 0.000 0.821 168 A CB 0.964 19.904 19.000 -0.099 0.000 1.076 168 A HN 0.419 nan 8.150 nan 0.000 0.490 169 V N 1.239 121.131 119.914 -0.037 0.000 2.623 169 V HA 0.454 4.575 4.120 0.003 0.000 0.304 169 V C -0.857 175.206 176.094 -0.051 0.000 1.054 169 V CA -0.444 61.832 62.300 -0.040 0.000 0.882 169 V CB 1.790 33.606 31.823 -0.012 0.000 1.002 169 V HN 0.682 nan 8.190 nan 0.000 0.424 170 V N 4.074 123.946 119.914 -0.071 0.000 2.487 170 V HA 0.464 4.586 4.120 0.003 0.000 0.298 170 V C 0.159 176.225 176.094 -0.047 0.000 1.028 170 V CA -0.627 61.634 62.300 -0.066 0.000 0.860 170 V CB 1.723 33.489 31.823 -0.095 0.000 0.991 170 V HN 0.924 nan 8.190 nan 0.000 0.427 171 E N 2.454 122.636 120.200 -0.030 0.000 2.869 171 E HA 0.289 4.641 4.350 0.003 0.000 0.258 171 E C 0.022 176.617 176.600 -0.010 0.000 1.354 171 E CA -0.521 55.870 56.400 -0.015 0.000 1.065 171 E CB 0.693 30.386 29.700 -0.011 0.000 1.215 171 E HN 0.696 nan 8.360 nan 0.000 0.659 172 N N 0.973 119.676 118.700 0.005 0.000 2.371 172 N HA -0.050 4.692 4.740 0.003 0.000 0.243 172 N C -0.976 174.538 175.510 0.007 0.000 1.287 172 N CA -0.175 52.883 53.050 0.013 0.000 0.911 172 N CB 0.247 38.751 38.487 0.028 0.000 1.142 172 N HN 0.334 nan 8.380 nan 0.000 0.451 173 D N -0.004 120.404 120.400 0.012 0.000 2.697 173 D HA -0.134 4.508 4.640 0.003 0.000 0.235 173 D C -1.165 175.137 176.300 0.003 0.000 1.167 173 D CA 0.512 54.519 54.000 0.012 0.000 0.656 173 D CB -0.867 39.944 40.800 0.018 0.000 1.025 173 D HN 0.029 nan 8.370 nan 0.000 0.419 174 V N -0.162 119.749 119.914 -0.005 0.000 2.850 174 V HA 0.654 4.775 4.120 0.003 0.000 0.315 174 V C 0.620 176.708 176.094 -0.010 0.000 1.064 174 V CA -0.551 61.742 62.300 -0.012 0.000 0.979 174 V CB 2.397 34.205 31.823 -0.025 0.000 1.039 174 V HN 0.141 nan 8.190 nan 0.000 0.452 175 S N 3.482 119.176 115.700 -0.009 0.000 2.707 175 S HA 0.665 5.137 4.470 0.003 0.000 0.303 175 S C -0.691 173.904 174.600 -0.009 0.000 1.132 175 S CA -0.359 57.837 58.200 -0.007 0.000 1.046 175 S CB 0.676 63.876 63.200 -0.001 0.000 1.004 175 S HN 0.480 nan 8.310 nan 0.000 0.483 176 I N 3.668 124.230 120.570 -0.013 0.000 2.530 176 I HA 0.499 4.671 4.170 0.003 0.000 0.297 176 I C -0.658 175.459 176.117 -0.000 0.000 1.011 176 I CA -0.876 60.418 61.300 -0.009 0.000 1.107 176 I CB 1.532 39.520 38.000 -0.019 0.000 1.285 176 I HN 0.341 nan 8.210 nan 0.000 0.436 177 L N 3.451 124.685 121.223 0.018 0.000 2.491 177 L HA 0.323 4.665 4.340 0.003 0.000 0.264 177 L C 0.291 177.197 176.870 0.061 0.000 1.053 177 L CA -0.647 54.220 54.840 0.047 0.000 0.858 177 L CB 0.501 42.603 42.059 0.072 0.000 1.519 177 L HN 0.565 nan 8.230 nan 0.000 0.508 178 Q N -0.231 119.632 119.800 0.105 0.000 2.395 178 Q HA 0.023 4.364 4.340 0.003 0.000 0.271 178 Q C 0.468 176.502 176.000 0.056 0.000 1.026 178 Q CA 0.708 56.567 55.803 0.092 0.000 0.900 178 Q CB 0.697 29.501 28.738 0.110 0.000 1.266 178 Q HN 0.672 nan 8.270 nan 0.000 0.430 179 S N -0.042 115.685 115.700 0.045 0.000 3.228 179 S HA -0.126 4.346 4.470 0.003 0.000 0.282 179 S C -0.249 174.365 174.600 0.024 0.000 1.286 179 S CA 0.687 58.907 58.200 0.032 0.000 1.066 179 S CB -1.164 62.053 63.200 0.029 0.000 1.277 179 S HN 0.522 nan 8.310 nan 0.000 0.661 180 V N 2.504 122.431 119.914 0.022 0.000 2.432 180 V HA 0.402 4.524 4.120 0.003 0.000 0.271 180 V C 0.773 176.871 176.094 0.007 0.000 1.046 180 V CA 0.155 62.461 62.300 0.011 0.000 0.945 180 V CB 1.493 33.320 31.823 0.006 0.000 0.992 180 V HN 0.435 nan 8.190 nan 0.000 0.471 181 T N 7.188 121.746 114.554 0.007 0.000 2.795 181 T HA 0.519 4.870 4.350 0.003 0.000 0.282 181 T C -0.070 174.637 174.700 0.011 0.000 0.980 181 T CA -0.249 61.858 62.100 0.012 0.000 1.012 181 T CB 0.595 69.474 68.868 0.019 0.000 0.936 181 T HN 0.386 nan 8.240 nan 0.000 0.457 182 L N 3.950 125.181 121.223 0.014 0.000 2.426 182 L HA 0.508 4.850 4.340 0.003 0.000 0.255 182 L C 0.883 177.817 176.870 0.107 0.000 1.080 182 L CA -0.640 54.217 54.840 0.028 0.000 0.960 182 L CB 0.419 42.472 42.059 -0.011 0.000 1.326 182 L HN 0.699 nan 8.230 nan 0.000 0.441 183 G N 0.608 109.482 108.800 0.124 0.000 2.537 183 G HA2 0.664 4.626 3.960 0.003 0.000 0.323 183 G HA3 0.664 4.626 3.960 0.003 0.000 0.323 183 G C -0.165 174.790 174.900 0.092 0.000 1.207 183 G CA -0.441 44.773 45.100 0.190 0.000 0.976 183 G HN 0.440 nan 8.290 nan 0.000 0.487 184 G N -1.711 107.051 108.800 -0.064 0.000 2.535 184 G HA2 0.550 4.511 3.960 0.003 0.000 0.303 184 G HA3 0.550 4.511 3.960 0.003 0.000 0.303 184 G C -0.625 174.138 174.900 -0.228 0.000 1.237 184 G CA -0.114 44.665 45.100 -0.536 0.000 0.986 184 G HN 0.809 nan 8.290 nan 0.000 0.494 185 T N -1.946 112.473 114.554 -0.225 0.000 2.923 185 T HA 0.643 4.995 4.350 0.003 0.000 0.311 185 T C -0.024 174.619 174.700 -0.095 0.000 1.183 185 T CA 1.263 63.293 62.100 -0.116 0.000 1.020 185 T CB 0.863 69.676 68.868 -0.091 0.000 1.165 185 T HN 2.441 nan 8.240 nan 0.000 0.482 186 G N 2.975 111.742 108.800 -0.055 0.000 2.746 186 G HA2 -0.103 3.859 3.960 0.003 0.000 0.685 186 G HA3 -0.103 3.859 3.960 0.003 0.000 0.685 186 G C 0.091 174.976 174.900 -0.025 0.000 1.350 186 G CA 0.154 45.232 45.100 -0.037 0.000 0.837 186 G HN 1.087 nan 8.290 nan 0.000 0.564 187 K N -1.330 119.063 120.400 -0.012 0.000 2.374 187 K HA 0.366 4.687 4.320 0.003 0.000 0.196 187 K C 0.674 177.277 176.600 0.005 0.000 1.023 187 K CA 0.538 56.825 56.287 0.001 0.000 1.103 187 K CB 0.556 33.058 32.500 0.005 0.000 0.848 187 K HN 0.412 nan 8.250 nan 0.000 0.528 188 T N 1.115 115.667 114.554 -0.003 0.000 2.855 188 T HA 0.246 4.598 4.350 0.003 0.000 0.281 188 T C -0.305 174.398 174.700 0.005 0.000 1.007 188 T CA -0.539 61.562 62.100 0.003 0.000 1.009 188 T CB 1.787 70.654 68.868 -0.003 0.000 0.983 188 T HN 0.096 nan 8.240 nan 0.000 0.455 189 S N 1.423 117.134 115.700 0.019 0.000 2.587 189 S HA 0.576 5.048 4.470 0.003 0.000 0.260 189 S C 0.794 175.405 174.600 0.018 0.000 1.353 189 S CA 0.574 58.791 58.200 0.028 0.000 0.995 189 S CB 0.149 63.374 63.200 0.042 0.000 0.912 189 S HN 1.277 nan 8.310 nan 0.000 0.568 190 G N 1.058 109.874 108.800 0.026 0.000 2.541 190 G HA2 -0.085 3.877 3.960 0.003 0.000 0.686 190 G HA3 -0.085 3.877 3.960 0.003 0.000 0.686 190 G C -1.112 173.797 174.900 0.014 0.000 1.286 190 G CA -0.811 44.301 45.100 0.020 0.000 0.894 190 G HN 0.668 nan 8.290 nan 0.000 0.575 191 D N 0.791 121.200 120.400 0.014 0.000 2.520 191 D HA 0.238 4.880 4.640 0.003 0.000 0.243 191 D C 1.605 177.888 176.300 -0.028 0.000 1.160 191 D CA 0.926 54.934 54.000 0.013 0.000 0.877 191 D CB 0.213 41.020 40.800 0.012 0.000 1.150 191 D HN 0.721 nan 8.370 nan 0.000 0.494 192 R N 1.526 121.989 120.500 -0.061 0.000 2.395 192 R HA 0.097 4.439 4.340 0.003 0.000 0.280 192 R C -0.519 175.579 176.300 -0.337 0.000 0.742 192 R CA -0.489 55.493 56.100 -0.196 0.000 0.969 192 R CB -0.151 29.990 30.300 -0.264 0.000 1.679 192 R HN 0.253 nan 8.270 nan 0.000 0.480 193 H N 1.121 120.169 119.070 -0.036 0.000 2.679 193 H HA 0.527 5.084 4.556 0.003 0.000 0.367 193 H C -2.682 172.623 175.328 -0.037 0.000 1.162 193 H CA -1.919 54.105 56.048 -0.040 0.000 1.181 193 H CB 2.140 31.868 29.762 -0.055 0.000 1.693 193 H HN -0.095 nan 8.280 nan 0.000 0.538 194 P HA 0.108 nan 4.420 nan 0.000 0.272 194 P C -1.026 176.284 177.300 0.018 0.000 1.240 194 P CA -0.282 62.835 63.100 0.028 0.000 0.791 194 P CB 0.725 32.433 31.700 0.013 0.000 0.978 195 K N 1.475 121.874 120.400 -0.001 0.000 2.413 195 K HA 0.506 4.828 4.320 0.003 0.000 0.257 195 K C -1.017 175.571 176.600 -0.020 0.000 0.946 195 K CA -0.606 55.675 56.287 -0.009 0.000 0.823 195 K CB 1.108 33.605 32.500 -0.005 0.000 1.109 195 K HN 0.240 nan 8.250 nan 0.000 0.427 196 I N 3.837 124.391 120.570 -0.027 0.000 2.355 196 I HA 0.251 4.423 4.170 0.003 0.000 0.288 196 I C -0.014 176.083 176.117 -0.035 0.000 0.999 196 I CA -0.690 60.590 61.300 -0.034 0.000 1.163 196 I CB 0.975 38.952 38.000 -0.039 0.000 1.316 196 I HN 0.332 nan 8.210 nan 0.000 0.454 197 R N 3.755 124.231 120.500 -0.040 0.000 2.500 197 R HA 0.268 4.609 4.340 0.003 0.000 0.275 197 R C 0.094 176.369 176.300 -0.041 0.000 1.051 197 R CA -0.948 55.129 56.100 -0.039 0.000 1.088 197 R CB 0.445 30.717 30.300 -0.048 0.000 1.063 197 R HN 0.574 nan 8.270 nan 0.000 0.511 198 E N 0.082 120.265 120.200 -0.028 0.000 3.142 198 E HA -0.182 4.169 4.350 0.003 0.000 0.276 198 E C 0.754 177.336 176.600 -0.030 0.000 0.887 198 E CA 1.779 58.168 56.400 -0.019 0.000 0.975 198 E CB 0.024 29.722 29.700 -0.004 0.000 0.937 198 E HN 0.772 nan 8.360 nan 0.000 0.516 199 G N 2.271 111.062 108.800 -0.015 0.000 2.225 199 G HA2 -0.289 3.673 3.960 0.003 0.000 0.254 199 G HA3 -0.289 3.673 3.960 0.003 0.000 0.254 199 G C 0.275 175.163 174.900 -0.019 0.000 0.988 199 G CA 0.061 45.155 45.100 -0.009 0.000 0.625 199 G HN 0.586 nan 8.290 nan 0.000 0.527 200 V N 1.822 121.716 119.914 -0.034 0.000 2.740 200 V HA 0.552 4.674 4.120 0.003 0.000 0.303 200 V C 0.675 176.760 176.094 -0.015 0.000 1.054 200 V CA 1.122 63.402 62.300 -0.033 0.000 1.106 200 V CB 1.392 33.188 31.823 -0.044 0.000 0.957 200 V HN 0.747 nan 8.190 nan 0.000 0.486 201 M N 6.291 125.887 119.600 -0.007 0.000 2.321 201 M HA 0.689 5.170 4.480 0.003 0.000 0.315 201 M C -1.335 174.965 176.300 0.001 0.000 1.052 201 M CA 0.111 55.413 55.300 0.003 0.000 0.936 201 M CB 1.707 34.318 32.600 0.018 0.000 1.639 201 M HN 0.375 nan 8.290 nan 0.000 0.433 202 I N 3.684 124.254 120.570 -0.000 0.000 2.389 202 I HA 0.566 4.738 4.170 0.003 0.000 0.288 202 I C 0.684 176.809 176.117 0.013 0.000 0.999 202 I CA -1.012 60.286 61.300 -0.004 0.000 1.129 202 I CB 1.609 39.602 38.000 -0.013 0.000 1.288 202 I HN 1.013 nan 8.210 nan 0.000 0.444 203 G N 4.064 112.878 108.800 0.023 0.000 2.636 203 G HA2 0.441 4.403 3.960 0.003 0.000 0.246 203 G HA3 0.441 4.403 3.960 0.003 0.000 0.246 203 G C 0.258 175.183 174.900 0.042 0.000 1.216 203 G CA -0.376 44.754 45.100 0.050 0.000 0.854 203 G HN 0.812 nan 8.290 nan 0.000 0.572 204 A N -0.515 122.338 122.820 0.055 0.000 2.561 204 A HA 0.497 4.819 4.320 0.003 0.000 0.234 204 A C 1.748 179.356 177.584 0.039 0.000 1.055 204 A CA 1.253 53.321 52.037 0.051 0.000 0.756 204 A CB -0.408 18.626 19.000 0.057 0.000 0.986 204 A HN 2.636 nan 8.150 nan 0.000 0.505 205 G N 0.306 109.125 108.800 0.031 0.000 2.168 205 G HA2 0.113 4.074 3.960 0.003 0.000 0.263 205 G HA3 0.113 4.074 3.960 0.003 0.000 0.263 205 G C 0.597 175.505 174.900 0.013 0.000 0.977 205 G CA 0.694 45.807 45.100 0.023 0.000 0.659 205 G HN 2.238 nan 8.290 nan 0.000 0.533 206 A N 0.012 122.836 122.820 0.006 0.000 2.425 206 A HA 0.608 4.929 4.320 0.003 0.000 0.249 206 A C 0.560 178.138 177.584 -0.009 0.000 1.084 206 A CA 0.249 52.279 52.037 -0.011 0.000 0.781 206 A CB 0.411 19.397 19.000 -0.023 0.000 1.019 206 A HN 0.436 nan 8.150 nan 0.000 0.490 207 K N 3.127 123.518 120.400 -0.015 0.000 2.483 207 K HA 0.479 4.800 4.320 0.003 0.000 0.256 207 K C -1.439 175.152 176.600 -0.015 0.000 0.961 207 K CA -0.074 56.208 56.287 -0.009 0.000 0.873 207 K CB 1.550 34.047 32.500 -0.005 0.000 1.107 207 K HN 0.610 nan 8.250 nan 0.000 0.432 208 I N 4.464 125.028 120.570 -0.010 0.000 2.330 208 I HA 0.360 4.532 4.170 0.003 0.000 0.289 208 I C -0.365 175.750 176.117 -0.004 0.000 1.001 208 I CA -0.843 60.449 61.300 -0.013 0.000 1.193 208 I CB 0.756 38.747 38.000 -0.015 0.000 1.345 208 I HN 0.332 nan 8.210 nan 0.000 0.461 209 L N 5.854 127.067 121.223 -0.015 0.000 2.365 209 L HA 0.867 5.209 4.340 0.003 0.000 0.273 209 L C 0.521 177.365 176.870 -0.043 0.000 1.000 209 L CA -0.508 54.317 54.840 -0.025 0.000 0.819 209 L CB 1.825 43.868 42.059 -0.027 0.000 1.284 209 L HN 0.894 nan 8.230 nan 0.000 0.418 210 G N 2.331 111.084 108.800 -0.078 0.000 2.728 210 G HA2 -0.267 3.694 3.960 0.003 0.000 0.294 210 G HA3 -0.267 3.694 3.960 0.003 0.000 0.294 210 G C -0.583 174.276 174.900 -0.069 0.000 1.342 210 G CA -0.487 44.557 45.100 -0.094 0.000 0.866 210 G HN 0.765 nan 8.290 nan 0.000 0.534 211 N N 0.729 119.392 118.700 -0.060 0.000 3.124 211 N HA 0.433 5.175 4.740 0.003 0.000 0.284 211 N C 0.539 176.036 175.510 -0.021 0.000 1.209 211 N CA 0.146 53.177 53.050 -0.031 0.000 1.149 211 N CB -0.800 37.670 38.487 -0.029 0.000 1.434 211 N HN 0.857 nan 8.380 nan 0.000 0.529 212 I N -2.486 118.073 120.570 -0.018 0.000 3.067 212 I HA 0.656 4.828 4.170 0.003 0.000 0.312 212 I C -0.280 175.828 176.117 -0.015 0.000 1.073 212 I CA -1.185 60.104 61.300 -0.018 0.000 1.016 212 I CB 1.969 39.956 38.000 -0.022 0.000 1.227 212 I HN 0.079 nan 8.210 nan 0.000 0.456 213 E N 1.713 121.902 120.200 -0.018 0.000 2.195 213 E HA 0.591 4.943 4.350 0.003 0.000 0.271 213 E C -1.718 174.866 176.600 -0.028 0.000 0.923 213 E CA -0.834 55.554 56.400 -0.020 0.000 0.790 213 E CB 2.325 32.014 29.700 -0.018 0.000 1.155 213 E HN 0.532 nan 8.360 nan 0.000 0.402 214 V N 4.048 123.942 119.914 -0.033 0.000 2.334 214 V HA 0.438 4.559 4.120 0.003 0.000 0.281 214 V C 0.665 176.725 176.094 -0.057 0.000 1.016 214 V CA -0.482 61.792 62.300 -0.044 0.000 0.832 214 V CB 1.160 32.957 31.823 -0.044 0.000 0.999 214 V HN 0.811 nan 8.190 nan 0.000 0.439 215 G N 4.186 112.946 108.800 -0.068 0.000 2.636 215 G HA2 0.280 4.242 3.960 0.003 0.000 0.246 215 G HA3 0.280 4.242 3.960 0.003 0.000 0.246 215 G C 0.089 174.892 174.900 -0.161 0.000 1.216 215 G CA -0.635 44.409 45.100 -0.093 0.000 0.854 215 G HN 0.719 nan 8.290 nan 0.000 0.572 216 R N -0.186 120.195 120.500 -0.197 0.000 2.523 216 R HA 0.198 4.540 4.340 0.003 0.000 0.281 216 R C 1.511 177.458 176.300 -0.588 0.000 0.969 216 R CA 1.196 57.124 56.100 -0.287 0.000 1.093 216 R CB 0.010 30.185 30.300 -0.208 0.000 0.917 216 R HN 1.142 nan 8.270 nan 0.000 0.408 217 G N 1.262 109.858 108.800 -0.340 0.000 2.180 217 G HA2 -0.363 3.599 3.960 0.003 0.000 0.263 217 G HA3 -0.363 3.599 3.960 0.003 0.000 0.263 217 G C 0.302 175.106 174.900 -0.160 0.000 0.989 217 G CA 0.302 45.258 45.100 -0.240 0.000 0.692 217 G HN 0.896 nan 8.290 nan 0.000 0.526 218 A N -0.373 122.344 122.820 -0.171 0.000 2.386 218 A HA 0.644 4.966 4.320 0.003 0.000 0.248 218 A C 0.567 178.130 177.584 -0.034 0.000 1.082 218 A CA 0.661 52.652 52.037 -0.077 0.000 0.789 218 A CB 0.606 19.558 19.000 -0.080 0.000 1.025 218 A HN 0.683 nan 8.150 nan 0.000 0.490 219 K N 2.291 122.685 120.400 -0.010 0.000 2.376 219 K HA 0.486 4.807 4.320 0.003 0.000 0.257 219 K C -1.351 175.234 176.600 -0.025 0.000 0.939 219 K CA -0.601 55.688 56.287 0.003 0.000 0.809 219 K CB 0.752 33.277 32.500 0.043 0.000 1.121 219 K HN 0.547 nan 8.250 nan 0.000 0.425 220 I N 3.463 124.011 120.570 -0.037 0.000 2.336 220 I HA 0.237 4.409 4.170 0.003 0.000 0.292 220 I C 0.997 177.057 176.117 -0.094 0.000 0.991 220 I CA -0.452 60.799 61.300 -0.081 0.000 1.227 220 I CB 0.779 38.740 38.000 -0.066 0.000 1.366 220 I HN 0.752 nan 8.210 nan 0.000 0.466 221 G N 4.437 113.085 108.800 -0.254 0.000 2.483 221 G HA2 0.417 4.379 3.960 0.003 0.000 0.248 221 G HA3 0.417 4.379 3.960 0.003 0.000 0.248 221 G C 0.307 175.143 174.900 -0.107 0.000 1.248 221 G CA -0.327 44.573 45.100 -0.332 0.000 0.838 221 G HN 0.849 nan 8.290 nan 0.000 0.566 222 A N 0.504 123.407 122.820 0.139 0.000 2.555 222 A HA 0.495 4.816 4.320 0.003 0.000 0.233 222 A C 1.809 179.443 177.584 0.083 0.000 1.060 222 A CA 1.301 53.407 52.037 0.116 0.000 0.759 222 A CB -0.315 18.778 19.000 0.156 0.000 0.995 222 A HN 2.631 nan 8.150 nan 0.000 0.506 223 G N 1.007 109.834 108.800 0.044 0.000 2.189 223 G HA2 -0.243 3.719 3.960 0.003 0.000 0.267 223 G HA3 -0.243 3.719 3.960 0.003 0.000 0.267 223 G C 0.547 175.440 174.900 -0.012 0.000 0.975 223 G CA 0.625 45.745 45.100 0.032 0.000 0.644 223 G HN 1.306 nan 8.290 nan 0.000 0.537 224 S N -0.553 115.111 115.700 -0.060 0.000 2.564 224 S HA 0.479 4.951 4.470 0.003 0.000 0.278 224 S C 0.389 174.954 174.600 -0.059 0.000 1.333 224 S CA -0.128 58.013 58.200 -0.099 0.000 1.048 224 S CB 2.153 65.253 63.200 -0.167 0.000 0.900 224 S HN 0.685 nan 8.310 nan 0.000 0.505 225 V N 4.141 124.023 119.914 -0.053 0.000 2.275 225 V HA 0.228 4.349 4.120 0.003 0.000 0.272 225 V C -0.307 175.762 176.094 -0.042 0.000 1.028 225 V CA -0.620 61.658 62.300 -0.037 0.000 0.810 225 V CB 0.953 32.761 31.823 -0.025 0.000 1.043 225 V HN 0.672 nan 8.190 nan 0.000 0.453 226 V N 6.781 126.669 119.914 -0.042 0.000 2.368 226 V HA 0.238 4.359 4.120 0.003 0.000 0.266 226 V C 0.650 176.725 176.094 -0.033 0.000 1.045 226 V CA -0.018 62.257 62.300 -0.042 0.000 0.899 226 V CB 1.301 33.096 31.823 -0.046 0.000 1.006 226 V HN 0.635 nan 8.190 nan 0.000 0.470 227 L N 4.319 125.523 121.223 -0.031 0.000 2.609 227 L HA 0.337 4.679 4.340 0.003 0.000 0.230 227 L C 0.801 177.656 176.870 -0.026 0.000 1.087 227 L CA 0.953 55.777 54.840 -0.027 0.000 0.874 227 L CB -0.040 42.005 42.059 -0.024 0.000 1.114 227 L HN 0.691 nan 8.230 nan 0.000 0.488 228 Q N -1.888 117.897 119.800 -0.026 0.000 2.458 228 Q HA 0.489 4.830 4.340 0.003 0.000 0.282 228 Q C -0.199 175.787 176.000 -0.024 0.000 1.106 228 Q CA -0.682 55.107 55.803 -0.023 0.000 0.814 228 Q CB 1.591 30.317 28.738 -0.019 0.000 1.425 228 Q HN -0.141 nan 8.270 nan 0.000 0.437 229 S N 0.392 116.079 115.700 -0.021 0.000 2.566 229 S HA 0.149 4.621 4.470 0.003 0.000 0.280 229 S C -0.393 174.193 174.600 -0.023 0.000 1.343 229 S CA -0.318 57.869 58.200 -0.021 0.000 1.036 229 S CB 0.337 63.527 63.200 -0.017 0.000 0.866 229 S HN 0.327 nan 8.310 nan 0.000 0.526 230 V N 5.749 125.647 119.914 -0.027 0.000 2.378 230 V HA 0.316 4.438 4.120 0.003 0.000 0.288 230 V C -2.222 173.856 176.094 -0.027 0.000 1.016 230 V CA -2.017 60.266 62.300 -0.028 0.000 0.840 230 V CB 1.296 33.097 31.823 -0.038 0.000 0.994 230 V HN 0.651 nan 8.190 nan 0.000 0.431 231 P HA 0.129 nan 4.420 nan 0.000 0.268 231 P C -0.012 177.275 177.300 -0.022 0.000 1.208 231 P CA 0.119 63.214 63.100 -0.009 0.000 0.777 231 P CB 0.486 32.192 31.700 0.009 0.000 0.875 232 A N 2.576 125.378 122.820 -0.030 0.000 2.547 232 A HA -0.006 4.315 4.320 0.003 0.000 0.233 232 A C 0.085 177.645 177.584 -0.040 0.000 1.067 232 A CA 0.234 52.201 52.037 -0.117 0.000 0.763 232 A CB -1.235 17.707 19.000 -0.096 0.000 1.007 232 A HN 0.828 nan 8.150 nan 0.000 0.506 233 H N -0.822 118.251 119.070 0.006 0.000 2.626 233 H HA -0.152 4.405 4.556 0.003 0.000 0.317 233 H C 0.450 175.784 175.328 0.010 0.000 1.140 233 H CA 1.184 57.238 56.048 0.009 0.000 1.134 233 H CB -2.077 27.691 29.762 0.010 0.000 1.486 233 H HN 1.041 nan 8.280 nan 0.000 0.417 234 T N -3.696 110.892 114.554 0.057 0.000 2.916 234 T HA 0.637 4.989 4.350 0.003 0.000 0.292 234 T C 0.221 174.936 174.700 0.025 0.000 1.064 234 T CA -0.915 61.211 62.100 0.044 0.000 1.011 234 T CB 2.636 71.520 68.868 0.026 0.000 1.152 234 T HN 0.092 nan 8.240 nan 0.000 0.510 235 T N 1.678 116.250 114.554 0.029 0.000 2.758 235 T HA 0.703 5.055 4.350 0.003 0.000 0.285 235 T C -0.232 174.453 174.700 -0.024 0.000 0.981 235 T CA -0.476 61.635 62.100 0.017 0.000 0.965 235 T CB 0.713 69.621 68.868 0.066 0.000 0.927 235 T HN 1.007 nan 8.240 nan 0.000 0.448 236 A N 2.681 125.456 122.820 -0.075 0.000 2.337 236 A HA 0.975 5.297 4.320 0.003 0.000 0.329 236 A C -0.262 177.180 177.584 -0.236 0.000 1.146 236 A CA -0.674 51.296 52.037 -0.113 0.000 0.800 236 A CB 1.026 19.972 19.000 -0.089 0.000 1.220 236 A HN 1.082 nan 8.150 nan 0.000 0.472 237 A N 0.679 123.342 122.820 -0.262 0.000 2.602 237 A HA 0.999 5.320 4.320 0.003 0.000 0.290 237 A C 0.170 177.607 177.584 -0.245 0.000 1.114 237 A CA 0.086 51.846 52.037 -0.461 0.000 0.683 237 A CB 0.739 19.169 19.000 -0.950 0.000 1.281 237 A HN 2.898 nan 8.150 nan 0.000 0.416 238 G N -1.905 106.763 108.800 -0.219 0.000 2.655 238 G HA2 0.376 4.338 3.960 0.003 0.000 0.680 238 G HA3 0.376 4.338 3.960 0.003 0.000 0.680 238 G C -0.957 173.909 174.900 -0.057 0.000 1.302 238 G CA -0.280 44.775 45.100 -0.076 0.000 0.872 238 G HN 1.851 nan 8.290 nan 0.000 0.540 239 V N 2.250 122.150 119.914 -0.023 0.000 2.380 239 V HA 0.512 4.634 4.120 0.003 0.000 0.286 239 V C -1.486 174.602 176.094 -0.011 0.000 1.015 239 V CA -0.992 61.298 62.300 -0.017 0.000 0.834 239 V CB 0.999 32.819 31.823 -0.006 0.000 1.009 239 V HN 0.827 nan 8.190 nan 0.000 0.428 240 P HA 0.493 nan 4.420 nan 0.000 0.272 240 P C -0.040 177.239 177.300 -0.036 0.000 1.223 240 P CA -0.217 62.868 63.100 -0.025 0.000 0.784 240 P CB 0.643 32.331 31.700 -0.020 0.000 0.923 241 A N 2.603 125.393 122.820 -0.051 0.000 2.483 241 A HA 0.301 4.623 4.320 0.003 0.000 0.238 241 A C 0.293 177.845 177.584 -0.054 0.000 1.070 241 A CA 0.159 52.152 52.037 -0.072 0.000 0.770 241 A CB -0.100 18.845 19.000 -0.092 0.000 1.008 241 A HN 0.557 nan 8.150 nan 0.000 0.497 242 R N 0.746 121.212 120.500 -0.056 0.000 2.854 242 R HA 0.517 4.859 4.340 0.003 0.000 0.271 242 R C -0.729 175.549 176.300 -0.038 0.000 0.994 242 R CA -0.871 55.208 56.100 -0.035 0.000 0.945 242 R CB 1.598 31.887 30.300 -0.017 0.000 1.194 242 R HN 0.701 nan 8.270 nan 0.000 0.476 243 I N 2.846 123.403 120.570 -0.021 0.000 2.556 243 I HA 0.003 4.175 4.170 0.003 0.000 0.284 243 I C 1.177 177.296 176.117 0.003 0.000 1.114 243 I CA 0.310 61.603 61.300 -0.012 0.000 1.418 243 I CB 0.950 38.948 38.000 -0.003 0.000 1.394 243 I HN 0.548 nan 8.210 nan 0.000 0.552 244 V N 2.194 122.116 119.914 0.013 0.000 3.392 244 V HA 0.667 4.789 4.120 0.003 0.000 0.294 244 V C 0.296 176.424 176.094 0.056 0.000 1.561 244 V CA 0.445 62.768 62.300 0.039 0.000 1.056 244 V CB 0.193 32.052 31.823 0.060 0.000 0.882 244 V HN 0.944 nan 8.190 nan 0.000 0.440 245 G N 0.224 109.052 108.800 0.048 0.000 2.356 245 G HA2 0.460 4.421 3.960 0.003 0.000 0.281 245 G HA3 0.460 4.421 3.960 0.003 0.000 0.281 245 G C -1.955 172.976 174.900 0.053 0.000 1.246 245 G CA -0.762 44.371 45.100 0.055 0.000 0.889 245 G HN 0.185 nan 8.290 nan 0.000 0.486 246 K N 0.947 121.382 120.400 0.059 0.000 2.507 246 K HA 0.488 4.810 4.320 0.003 0.000 0.251 246 K C -2.785 173.858 176.600 0.072 0.000 0.943 246 K CA -1.469 54.856 56.287 0.065 0.000 0.794 246 K CB 2.817 35.350 32.500 0.055 0.000 1.188 246 K HN 0.219 nan 8.250 nan 0.000 0.428 247 P HA -0.018 nan 4.420 nan 0.000 0.267 247 P C 0.057 177.400 177.300 0.071 0.000 1.200 247 P CA 0.117 63.268 63.100 0.085 0.000 0.772 247 P CB 0.659 32.414 31.700 0.092 0.000 0.855 248 E N -0.173 120.064 120.200 0.062 0.000 2.285 248 E HA -0.038 4.314 4.350 0.003 0.000 0.194 248 E C 0.640 177.265 176.600 0.042 0.000 0.997 248 E CA 0.565 56.991 56.400 0.043 0.000 0.845 248 E CB 0.199 29.920 29.700 0.035 0.000 0.782 248 E HN 0.346 nan 8.360 nan 0.000 0.491 249 S N -0.554 115.179 115.700 0.056 0.000 2.651 249 S HA 0.063 4.535 4.470 0.003 0.000 0.291 249 S C 0.400 175.051 174.600 0.085 0.000 1.141 249 S CA -0.640 57.594 58.200 0.056 0.000 1.027 249 S CB 1.672 64.904 63.200 0.053 0.000 1.043 249 S HN 0.037 nan 8.310 nan 0.000 0.530 250 D N 1.498 121.946 120.400 0.080 0.000 2.224 250 D HA 0.060 4.702 4.640 0.003 0.000 0.205 250 D C 0.111 176.524 176.300 0.188 0.000 0.965 250 D CA 1.095 55.180 54.000 0.142 0.000 0.852 250 D CB 0.193 41.035 40.800 0.069 0.000 0.947 250 D HN 0.445 nan 8.370 nan 0.000 0.494 251 K N -0.104 120.359 120.400 0.104 0.000 2.679 251 K HA 0.191 4.512 4.320 0.003 0.000 0.188 251 K C -2.147 174.485 176.600 0.052 0.000 1.055 251 K CA -1.506 54.823 56.287 0.070 0.000 1.006 251 K CB 1.978 34.512 32.500 0.055 0.000 1.317 251 K HN -0.054 nan 8.250 nan 0.000 0.584 252 P HA -0.287 nan 4.420 nan 0.000 0.217 252 P C 1.392 178.713 177.300 0.035 0.000 1.148 252 P CA 1.414 64.542 63.100 0.047 0.000 0.834 252 P CB 0.193 31.919 31.700 0.044 0.000 0.783 253 S N -0.857 114.858 115.700 0.024 0.000 2.400 253 S HA -0.143 4.329 4.470 0.003 0.000 0.232 253 S C 1.861 176.472 174.600 0.019 0.000 1.025 253 S CA 1.107 59.316 58.200 0.017 0.000 0.993 253 S CB -1.574 61.631 63.200 0.009 0.000 0.808 253 S HN 0.125 nan 8.310 nan 0.000 0.478 254 L N 0.514 121.751 121.223 0.025 0.000 2.418 254 L HA 0.114 4.456 4.340 0.003 0.000 0.218 254 L C 1.412 178.296 176.870 0.024 0.000 1.125 254 L CA 0.805 55.659 54.840 0.024 0.000 0.835 254 L CB -0.150 41.925 42.059 0.028 0.000 0.953 254 L HN 0.291 nan 8.230 nan 0.000 0.454 255 D N -1.450 118.967 120.400 0.029 0.000 2.469 255 D HA 0.082 4.724 4.640 0.003 0.000 0.240 255 D C 0.854 177.173 176.300 0.032 0.000 1.087 255 D CA 0.197 54.216 54.000 0.031 0.000 0.876 255 D CB 0.627 41.450 40.800 0.039 0.000 1.160 255 D HN -0.052 nan 8.370 nan 0.000 0.497 256 M N 1.228 120.847 119.600 0.032 0.000 2.537 256 M HA -0.164 4.318 4.480 0.003 0.000 0.205 256 M C -0.510 175.810 176.300 0.034 0.000 0.450 256 M CA 0.257 55.573 55.300 0.028 0.000 0.553 256 M CB -2.577 30.032 32.600 0.016 0.000 2.046 256 M HN -0.021 nan 8.290 nan 0.000 0.797 257 D N 1.584 122.017 120.400 0.054 0.000 2.338 257 D HA 0.210 4.851 4.640 0.003 0.000 0.255 257 D C 1.095 177.434 176.300 0.065 0.000 1.237 257 D CA 0.126 54.174 54.000 0.080 0.000 0.883 257 D CB 0.740 41.610 40.800 0.117 0.000 1.087 257 D HN 0.250 nan 8.370 nan 0.000 0.485 258 Q N 2.218 122.001 119.800 -0.027 0.000 2.432 258 Q HA -0.035 4.307 4.340 0.003 0.000 0.205 258 Q C 0.198 176.174 176.000 -0.039 0.000 0.945 258 Q CA 0.386 56.165 55.803 -0.041 0.000 0.924 258 Q CB 0.014 28.678 28.738 -0.124 0.000 1.016 258 Q HN 0.609 nan 8.270 nan 0.000 0.503 259 H N 0.839 119.921 119.070 0.020 0.000 2.928 259 H HA 0.105 4.663 4.556 0.003 0.000 0.338 259 H C 0.059 175.431 175.328 0.072 0.000 1.047 259 H CA 0.552 56.563 56.048 -0.061 0.000 1.435 259 H CB -0.026 29.710 29.762 -0.044 0.000 1.428 259 H HN -0.036 nan 8.280 nan 0.000 0.590 260 F N 0.113 120.141 119.950 0.130 0.000 2.685 260 F HA 0.431 4.959 4.527 0.003 0.000 0.315 260 F C -0.678 175.165 175.800 0.071 0.000 1.126 260 F CA -1.236 56.813 58.000 0.082 0.000 0.950 260 F CB 1.252 40.281 39.000 0.047 0.000 1.360 260 F HN 0.515 nan 8.300 nan 0.000 0.469 261 N N 0.000 118.881 118.700 0.301 0.000 1.763 261 N HA 0.000 4.742 4.740 0.003 0.000 0.220 261 N CA 0.000 53.153 53.050 0.171 0.000 0.885 261 N CB 0.000 38.539 38.487 0.087 0.000 1.341 261 N HN 0.000 nan 8.380 nan 0.000 0.667