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 3bz2_1_A DATA FIRST_RESID 10 DATA SEQUENCE SANLWERFCN WVTSTDNRLY VGWFGVIMIP TLLAATICFV IAFIAAPPVD DATA SEQUENCE IDGIREPVSG SLLYGNNIIT GAVVPSSNAI GLHFYPIWEA ASLDEWLYNG DATA SEQUENCE GPYQLIIFHF LLGASCYMGR QWELSYRLGM RPWICVAYSA PLASAFAVFL DATA SEQUENCE IYPIGQGSFS DGMPLGISGT FNFMIVFQAE HNILMHPFHQ LGVAGVFGGA DATA SEQUENCE LFCAMHGSLV TSSLIRETTE TESANYGYKF GQEEETYNIV AAHGYFGRLI DATA SEQUENCE FQYASFNNSR SLHFFLAAWP VVGVWFTALG ISTMAFNLNG FNFNHSVIDA DATA SEQUENCE KGNVINTWAD IINRANLGME VMHERNAHNF PLDLA 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 10 S HA 0.000 nan 4.470 nan 0.000 0.327 10 S C 0.000 174.628 174.600 0.047 0.000 1.055 10 S CA 0.000 58.223 58.200 0.039 0.000 1.107 10 S CB 0.000 63.227 63.200 0.046 0.000 0.593 11 A N 3.490 126.339 122.820 0.049 0.000 2.194 11 A HA 0.157 4.044 4.320 -0.723 0.000 0.220 11 A C 0.784 178.413 177.584 0.075 0.000 1.162 11 A CA 1.714 53.784 52.037 0.055 0.000 0.674 11 A CB -0.762 18.269 19.000 0.051 0.000 0.789 11 A HN 1.649 nan 8.150 nan 0.000 0.470 12 N N -3.458 115.294 118.700 0.087 0.000 7.379 12 N HA -0.058 4.249 4.740 -0.723 0.000 0.072 12 N C -0.110 175.492 175.510 0.152 0.000 1.489 12 N CA 0.122 53.243 53.050 0.118 0.000 1.998 12 N CB -1.364 37.205 38.487 0.138 0.000 0.847 12 N HN -0.095 nan 8.380 nan 0.000 1.218 13 L N 2.356 123.668 121.223 0.148 0.000 2.012 13 L HA -0.249 3.657 4.340 -0.723 0.000 0.236 13 L C 2.408 179.431 176.870 0.255 0.000 1.099 13 L CA 2.836 57.782 54.840 0.176 0.000 0.821 13 L CB -1.024 41.132 42.059 0.161 0.000 0.918 13 L HN 0.859 nan 8.230 nan 0.000 0.445 14 W N 0.967 122.335 121.300 0.114 0.000 2.325 14 W HA -0.270 3.956 4.660 -0.724 0.000 0.299 14 W C 2.392 179.045 176.519 0.223 0.000 1.215 14 W CA 2.206 59.637 57.345 0.144 0.000 1.244 14 W CB -0.241 29.252 29.460 0.055 0.000 1.140 14 W HN 0.510 nan 8.180 nan 0.000 0.523 15 E N 0.458 120.809 120.200 0.252 0.000 2.085 15 E HA -0.252 3.664 4.350 -0.723 0.000 0.194 15 E C 2.270 178.911 176.600 0.068 0.000 0.994 15 E CA 1.632 58.122 56.400 0.150 0.000 0.801 15 E CB -0.185 29.618 29.700 0.172 0.000 0.743 15 E HN 0.346 nan 8.360 nan 0.000 0.453 16 R N -0.359 120.201 120.500 0.101 0.000 2.061 16 R HA -0.106 3.800 4.340 -0.723 0.000 0.230 16 R C 2.407 178.767 176.300 0.100 0.000 1.140 16 R CA 1.382 57.534 56.100 0.088 0.000 0.940 16 R CB -0.768 29.587 30.300 0.092 0.000 0.839 16 R HN 0.188 nan 8.270 nan 0.000 0.429 17 F N 1.700 121.631 119.950 -0.032 0.000 2.045 17 F HA -0.399 3.694 4.527 -0.724 0.000 0.297 17 F C 2.284 178.039 175.800 -0.074 0.000 1.114 17 F CA 1.760 59.754 58.000 -0.010 0.000 1.207 17 F CB -0.444 38.504 39.000 -0.087 0.000 0.964 17 F HN 0.046 nan 8.300 nan 0.000 0.486 18 C N 0.366 119.675 119.300 0.015 0.000 2.410 18 C HA -0.200 3.827 4.460 -0.723 0.000 0.281 18 C C 2.338 177.232 174.990 -0.160 0.000 1.318 18 C CA 1.535 60.514 59.018 -0.065 0.000 1.776 18 C CB -1.912 25.803 27.740 -0.043 0.000 1.942 18 C HN 0.565 nan 8.230 nan 0.000 0.508 19 N N -0.780 117.875 118.700 -0.076 0.000 2.300 19 N HA -0.069 4.237 4.740 -0.723 0.000 0.179 19 N C 1.295 176.752 175.510 -0.087 0.000 1.016 19 N CA 0.925 53.935 53.050 -0.066 0.000 0.876 19 N CB -0.222 38.263 38.487 -0.003 0.000 0.979 19 N HN 0.790 nan 8.380 nan 0.000 0.432 20 W N 1.029 122.165 121.300 -0.273 0.000 2.463 20 W HA 0.006 4.235 4.660 -0.720 0.000 0.316 20 W C 1.780 178.072 176.519 -0.379 0.000 1.170 20 W CA 0.705 57.872 57.345 -0.296 0.000 1.355 20 W CB -0.852 28.406 29.460 -0.337 0.000 1.159 20 W HN -0.238 nan 8.180 nan 0.000 0.487 21 V N 0.836 120.199 119.914 -0.918 0.000 2.223 21 V HA -0.467 3.219 4.120 -0.723 0.000 0.253 21 V C 2.346 177.841 176.094 -0.999 0.000 1.061 21 V CA 3.058 64.575 62.300 -1.306 0.000 1.035 21 V CB -1.884 29.200 31.823 -1.232 0.000 0.653 21 V HN 0.435 nan 8.190 nan 0.000 0.454 22 T N -0.468 113.617 114.554 -0.782 0.000 3.098 22 T HA -0.075 3.841 4.350 -0.723 0.000 0.266 22 T C 1.047 175.650 174.700 -0.161 0.000 1.145 22 T CA 0.818 62.671 62.100 -0.411 0.000 1.092 22 T CB -0.450 68.183 68.868 -0.391 0.000 0.908 22 T HN 0.530 nan 8.240 nan 0.000 0.526 23 S N 1.385 116.930 115.700 -0.258 0.000 2.558 23 S HA -0.001 4.035 4.470 -0.723 0.000 0.293 23 S C 1.415 175.935 174.600 -0.133 0.000 1.292 23 S CA 0.542 58.639 58.200 -0.171 0.000 1.063 23 S CB 0.637 63.746 63.200 -0.151 0.000 0.831 23 S HN 0.592 nan 8.310 nan 0.000 0.499 24 T N 0.820 115.266 114.554 -0.180 0.000 3.188 24 T HA 0.256 4.173 4.350 -0.723 0.000 0.250 24 T C 0.161 174.775 174.700 -0.144 0.000 1.077 24 T CA -0.176 61.777 62.100 -0.245 0.000 0.967 24 T CB -0.059 68.632 68.868 -0.295 0.000 1.006 24 T HN 0.564 nan 8.240 nan 0.000 0.552 25 D N 1.488 121.833 120.400 -0.091 0.000 2.402 25 D HA 0.174 4.381 4.640 -0.723 0.000 0.216 25 D C -0.167 176.120 176.300 -0.021 0.000 1.128 25 D CA -0.187 53.783 54.000 -0.050 0.000 0.833 25 D CB 0.160 40.943 40.800 -0.029 0.000 0.971 25 D HN 0.361 nan 8.370 nan 0.000 0.503 26 N N 1.097 119.779 118.700 -0.030 0.000 2.499 26 N HA 0.054 4.361 4.740 -0.723 0.000 0.281 26 N C 1.348 176.857 175.510 -0.001 0.000 1.098 26 N CA -0.243 52.801 53.050 -0.010 0.000 0.979 26 N CB 1.966 40.406 38.487 -0.080 0.000 1.121 26 N HN -0.107 nan 8.380 nan 0.000 0.466 27 R N 2.417 122.925 120.500 0.013 0.000 2.119 27 R HA -0.005 3.901 4.340 -0.723 0.000 0.246 27 R C -0.077 176.227 176.300 0.005 0.000 1.146 27 R CA 1.644 57.749 56.100 0.009 0.000 0.962 27 R CB -0.246 30.064 30.300 0.017 0.000 0.863 27 R HN 0.604 nan 8.270 nan 0.000 0.442 28 L N 0.257 121.482 121.223 0.004 0.000 2.356 28 L HA 0.258 4.164 4.340 -0.723 0.000 0.277 28 L C -0.979 175.882 176.870 -0.015 0.000 0.996 28 L CA -1.320 53.520 54.840 -0.001 0.000 0.822 28 L CB 1.664 43.720 42.059 -0.005 0.000 1.256 28 L HN 0.041 nan 8.230 nan 0.000 0.413 29 Y N 4.589 124.801 120.300 -0.147 0.000 2.576 29 Y HA 0.156 4.272 4.550 -0.723 0.000 0.348 29 Y C 0.167 175.927 175.900 -0.233 0.000 1.212 29 Y CA -0.455 57.519 58.100 -0.210 0.000 1.683 29 Y CB 0.427 38.767 38.460 -0.200 0.000 1.484 29 Y HN 0.312 nan 8.280 nan 0.000 0.477 30 V N 7.342 126.903 119.914 -0.589 0.000 2.409 30 V HA 0.454 4.140 4.120 -0.723 0.000 0.270 30 V C 0.699 176.140 176.094 -1.088 0.000 1.019 30 V CA 0.685 62.588 62.300 -0.662 0.000 1.066 30 V CB -0.439 31.037 31.823 -0.579 0.000 1.021 30 V HN 0.848 nan 8.190 nan 0.000 0.476 31 G N 5.392 113.569 108.800 -1.038 0.000 2.641 31 G HA2 0.241 3.768 3.960 -0.723 0.000 0.239 31 G HA3 0.241 3.768 3.960 -0.723 0.000 0.239 31 G C 0.132 174.779 174.900 -0.421 0.000 1.402 31 G CA -0.311 44.181 45.100 -1.012 0.000 1.046 31 G HN 0.789 nan 8.290 nan 0.000 0.565 32 W N -1.606 119.612 121.300 -0.137 0.000 2.481 32 W HA 0.121 4.344 4.660 -0.729 0.000 0.293 32 W C 2.338 178.794 176.519 -0.104 0.000 1.201 32 W CA -0.237 57.041 57.345 -0.112 0.000 1.328 32 W CB -0.003 29.383 29.460 -0.123 0.000 1.112 32 W HN 0.360 nan 8.180 nan 0.000 0.546 33 F N 0.296 120.407 119.950 0.269 0.000 2.234 33 F HA -0.071 4.030 4.527 -0.709 0.000 0.299 33 F C 2.450 178.309 175.800 0.099 0.000 1.087 33 F CA 1.631 59.737 58.000 0.177 0.000 1.340 33 F CB -1.250 37.850 39.000 0.168 0.000 1.031 33 F HN -0.144 nan 8.300 nan 0.000 0.500 34 G N -0.353 108.549 108.800 0.170 0.000 2.450 34 G HA2 -0.210 3.316 3.960 -0.723 0.000 0.220 34 G HA3 -0.210 3.316 3.960 -0.723 0.000 0.220 34 G C 1.773 176.721 174.900 0.081 0.000 1.130 34 G CA 1.102 46.226 45.100 0.041 0.000 0.760 34 G HN 0.271 nan 8.290 nan 0.000 0.557 35 V N 0.923 120.915 119.914 0.131 0.000 2.720 35 V HA -0.103 3.584 4.120 -0.723 0.000 0.256 35 V C 2.461 178.663 176.094 0.179 0.000 1.082 35 V CA 0.960 63.373 62.300 0.188 0.000 1.101 35 V CB -0.210 31.807 31.823 0.323 0.000 0.693 35 V HN 0.313 nan 8.190 nan 0.000 0.479 36 I N -1.405 119.271 120.570 0.177 0.000 3.039 36 I HA 0.009 3.746 4.170 -0.723 0.000 0.270 36 I C 2.052 178.266 176.117 0.161 0.000 1.150 36 I CA 1.150 62.547 61.300 0.163 0.000 1.448 36 I CB -0.538 37.566 38.000 0.172 0.000 1.197 36 I HN 0.323 nan 8.210 nan 0.000 0.450 37 M N 1.175 120.878 119.600 0.172 0.000 2.066 37 M HA -0.224 3.823 4.480 -0.723 0.000 0.259 37 M C 2.365 178.748 176.300 0.139 0.000 1.074 37 M CA 2.173 57.568 55.300 0.158 0.000 1.114 37 M CB -0.201 32.499 32.600 0.166 0.000 1.306 37 M HN 0.014 nan 8.290 nan 0.000 0.411 38 I N 0.340 120.980 120.570 0.118 0.000 2.181 38 I HA -0.296 3.441 4.170 -0.723 0.000 0.247 38 I C -0.848 175.342 176.117 0.122 0.000 1.081 38 I CA 1.713 63.077 61.300 0.106 0.000 1.340 38 I CB -1.759 36.290 38.000 0.083 0.000 1.036 38 I HN 0.351 nan 8.210 nan 0.000 0.417 39 P HA -0.077 nan 4.420 nan 0.000 0.216 39 P C 1.749 179.161 177.300 0.187 0.000 1.156 39 P CA 1.762 64.953 63.100 0.150 0.000 0.855 39 P CB -0.206 31.587 31.700 0.155 0.000 0.786 40 T N -1.443 113.239 114.554 0.214 0.000 2.720 40 T HA -0.159 3.758 4.350 -0.723 0.000 0.268 40 T C 1.880 176.730 174.700 0.249 0.000 1.037 40 T CA 1.264 63.549 62.100 0.309 0.000 1.144 40 T CB -1.504 67.483 68.868 0.198 0.000 0.864 40 T HN -0.021 nan 8.240 nan 0.000 0.444 41 L N 0.147 121.473 121.223 0.171 0.000 2.201 41 L HA 0.109 4.016 4.340 -0.723 0.000 0.212 41 L C 2.746 179.682 176.870 0.111 0.000 1.105 41 L CA 0.820 55.745 54.840 0.141 0.000 0.775 41 L CB -0.491 41.642 42.059 0.123 0.000 0.913 41 L HN 0.282 nan 8.230 nan 0.000 0.440 42 L N -0.822 120.464 121.223 0.106 0.000 2.156 42 L HA -0.110 3.796 4.340 -0.723 0.000 0.208 42 L C 2.798 179.703 176.870 0.058 0.000 1.095 42 L CA 0.871 55.759 54.840 0.080 0.000 0.770 42 L CB -0.607 41.502 42.059 0.082 0.000 0.914 42 L HN 0.233 nan 8.230 nan 0.000 0.439 43 A N 0.258 123.107 122.820 0.048 0.000 1.854 43 A HA -0.093 3.793 4.320 -0.723 0.000 0.214 43 A C 2.561 180.097 177.584 -0.080 0.000 1.192 43 A CA 1.482 53.486 52.037 -0.055 0.000 0.611 43 A CB -0.675 18.210 19.000 -0.191 0.000 0.832 43 A HN 0.345 nan 8.150 nan 0.000 0.442 44 A N -1.068 121.732 122.820 -0.033 0.000 1.873 44 A HA -0.207 3.679 4.320 -0.723 0.000 0.218 44 A C 2.444 180.049 177.584 0.034 0.000 1.193 44 A CA 2.834 54.875 52.037 0.007 0.000 0.629 44 A CB -1.527 17.538 19.000 0.109 0.000 0.826 44 A HN 0.531 nan 8.150 nan 0.000 0.447 45 T N -0.516 114.064 114.554 0.043 0.000 2.652 45 T HA -0.137 3.780 4.350 -0.723 0.000 0.267 45 T C 1.803 176.572 174.700 0.114 0.000 1.039 45 T CA 1.754 63.888 62.100 0.057 0.000 1.153 45 T CB -0.495 68.397 68.868 0.040 0.000 0.863 45 T HN 0.367 nan 8.240 nan 0.000 0.428 46 I N 0.607 121.222 120.570 0.076 0.000 2.208 46 I HA -0.162 3.574 4.170 -0.723 0.000 0.245 46 I C 2.972 179.137 176.117 0.081 0.000 1.097 46 I CA 1.160 62.503 61.300 0.073 0.000 1.363 46 I CB -0.593 37.437 38.000 0.049 0.000 1.051 46 I HN 0.463 nan 8.210 nan 0.000 0.413 47 C N 0.709 120.052 119.300 0.072 0.000 2.453 47 C HA -0.218 3.809 4.460 -0.723 0.000 0.277 47 C C 2.796 177.851 174.990 0.108 0.000 1.262 47 C CA 0.472 59.538 59.018 0.080 0.000 1.718 47 C CB -1.013 26.762 27.740 0.059 0.000 2.031 47 C HN 0.546 nan 8.230 nan 0.000 0.480 48 F N 1.603 121.539 119.950 -0.024 0.000 2.011 48 F HA -0.157 3.954 4.527 -0.693 0.000 0.296 48 F C 2.224 178.041 175.800 0.028 0.000 1.144 48 F CA 2.614 60.602 58.000 -0.020 0.000 1.185 48 F CB -1.007 37.950 39.000 -0.071 0.000 0.961 48 F HN 0.094 nan 8.300 nan 0.000 0.485 49 V N 1.237 121.224 119.914 0.123 0.000 2.363 49 V HA -0.381 3.305 4.120 -0.723 0.000 0.254 49 V C 2.410 178.484 176.094 -0.034 0.000 1.074 49 V CA 2.376 64.671 62.300 -0.008 0.000 1.069 49 V CB -0.772 31.104 31.823 0.088 0.000 0.659 49 V HN 0.487 nan 8.190 nan 0.000 0.455 50 I N -0.480 120.090 120.570 0.001 0.000 2.286 50 I HA -0.142 3.595 4.170 -0.723 0.000 0.245 50 I C 2.626 178.729 176.117 -0.023 0.000 1.104 50 I CA 1.115 62.421 61.300 0.010 0.000 1.397 50 I CB -0.648 37.374 38.000 0.036 0.000 1.072 50 I HN 0.292 nan 8.210 nan 0.000 0.417 51 A N 1.293 124.078 122.820 -0.058 0.000 1.842 51 A HA -0.311 3.576 4.320 -0.723 0.000 0.217 51 A C 2.269 179.764 177.584 -0.148 0.000 1.206 51 A CA 1.806 53.779 52.037 -0.106 0.000 0.630 51 A CB -1.404 17.523 19.000 -0.120 0.000 0.839 51 A HN 0.427 nan 8.150 nan 0.000 0.447 52 F N 0.373 120.067 119.950 -0.427 0.000 2.176 52 F HA -0.243 3.852 4.527 -0.721 0.000 0.301 52 F C 1.898 177.559 175.800 -0.232 0.000 1.071 52 F CA 1.994 59.736 58.000 -0.430 0.000 1.289 52 F CB -0.036 38.514 39.000 -0.750 0.000 1.028 52 F HN 0.223 nan 8.300 nan 0.000 0.494 53 I N -1.271 119.321 120.570 0.037 0.000 2.556 53 I HA -0.024 3.713 4.170 -0.723 0.000 0.251 53 I C 2.107 178.230 176.117 0.010 0.000 1.105 53 I CA 1.093 62.419 61.300 0.044 0.000 1.436 53 I CB -0.465 37.578 38.000 0.072 0.000 1.139 53 I HN 0.123 nan 8.210 nan 0.000 0.438 54 A N 0.427 123.250 122.820 0.006 0.000 2.508 54 A HA 0.605 4.492 4.320 -0.723 0.000 0.250 54 A C 1.042 178.617 177.584 -0.014 0.000 1.208 54 A CA -0.031 52.040 52.037 0.057 0.000 0.960 54 A CB -0.073 18.973 19.000 0.077 0.000 1.099 54 A HN 0.193 nan 8.150 nan 0.000 0.542 55 A N 1.859 124.603 122.820 -0.126 0.000 2.520 55 A HA 0.519 4.405 4.320 -0.723 0.000 0.235 55 A C -2.157 175.118 177.584 -0.514 0.000 1.065 55 A CA -0.572 51.330 52.037 -0.226 0.000 0.764 55 A CB -0.207 18.662 19.000 -0.219 0.000 1.002 55 A HN 0.319 nan 8.150 nan 0.000 0.502 56 P HA 0.402 nan 4.420 nan 0.000 0.284 56 P C -2.800 174.157 177.300 -0.571 0.000 1.287 56 P CA -2.016 60.512 63.100 -0.953 0.000 0.824 56 P CB -0.325 31.079 31.700 -0.494 0.000 1.180 57 P HA -0.005 nan 4.420 nan 0.000 0.264 57 P C -0.635 176.446 177.300 -0.365 0.000 1.179 57 P CA 0.665 63.574 63.100 -0.319 0.000 0.763 57 P CB 0.133 31.714 31.700 -0.199 0.000 0.806 58 V N 2.884 122.578 119.914 -0.366 0.000 2.448 58 V HA 0.149 3.836 4.120 -0.723 0.000 0.295 58 V C 0.328 176.159 176.094 -0.439 0.000 1.025 58 V CA -0.304 61.742 62.300 -0.424 0.000 0.859 58 V CB 1.648 33.268 31.823 -0.338 0.000 0.988 58 V HN 0.439 nan 8.190 nan 0.000 0.431 59 D N 3.633 123.684 120.400 -0.582 0.000 2.671 59 D HA 0.093 4.300 4.640 -0.723 0.000 0.228 59 D C 1.230 177.365 176.300 -0.276 0.000 1.102 59 D CA 0.147 53.893 54.000 -0.424 0.000 1.044 59 D CB 0.041 40.578 40.800 -0.439 0.000 1.113 59 D HN 0.578 nan 8.370 nan 0.000 0.480 60 I N 0.877 121.300 120.570 -0.245 0.000 2.151 60 I HA -0.272 3.464 4.170 -0.723 0.000 0.243 60 I C 0.662 176.686 176.117 -0.154 0.000 1.080 60 I CA 1.458 62.637 61.300 -0.202 0.000 1.339 60 I CB 0.278 38.168 38.000 -0.182 0.000 1.039 60 I HN 0.131 nan 8.210 nan 0.000 0.409 61 D N 0.963 121.282 120.400 -0.135 0.000 2.319 61 D HA 0.114 4.320 4.640 -0.723 0.000 0.230 61 D C 1.551 177.782 176.300 -0.114 0.000 1.094 61 D CA 0.907 54.837 54.000 -0.116 0.000 0.856 61 D CB -0.021 40.712 40.800 -0.110 0.000 0.915 61 D HN 0.621 nan 8.370 nan 0.000 0.517 62 G N 1.997 110.728 108.800 -0.115 0.000 2.200 62 G HA2 -0.330 3.197 3.960 -0.723 0.000 0.267 62 G HA3 -0.330 3.197 3.960 -0.723 0.000 0.267 62 G C 0.852 175.711 174.900 -0.069 0.000 0.993 62 G CA 0.711 45.757 45.100 -0.090 0.000 0.701 62 G HN 0.577 nan 8.290 nan 0.000 0.524 63 I N -3.823 116.702 120.570 -0.076 0.000 3.856 63 I HA 0.473 4.210 4.170 -0.723 0.000 0.333 63 I C 0.895 176.991 176.117 -0.035 0.000 1.525 63 I CA -0.865 60.398 61.300 -0.061 0.000 1.173 63 I CB 0.288 38.239 38.000 -0.081 0.000 1.175 63 I HN -0.046 nan 8.210 nan 0.000 0.424 64 R N 1.786 122.281 120.500 -0.008 0.000 3.188 64 R HA -0.221 3.685 4.340 -0.723 0.000 0.247 64 R C -0.182 176.118 176.300 -0.000 0.000 0.918 64 R CA 0.817 56.944 56.100 0.045 0.000 0.629 64 R CB -2.501 27.842 30.300 0.071 0.000 1.087 64 R HN 0.886 nan 8.270 nan 0.000 0.462 65 E N 0.163 120.325 120.200 -0.062 0.000 3.626 65 E HA 0.243 4.159 4.350 -0.723 0.000 0.245 65 E C -2.436 174.090 176.600 -0.123 0.000 1.236 65 E CA -1.860 54.498 56.400 -0.070 0.000 1.072 65 E CB 0.856 30.517 29.700 -0.065 0.000 1.309 65 E HN -0.012 nan 8.360 nan 0.000 0.400 66 P HA -0.110 nan 4.420 nan 0.000 0.261 66 P C -0.882 176.314 177.300 -0.174 0.000 1.165 66 P CA 0.259 63.211 63.100 -0.248 0.000 0.759 66 P CB 0.638 32.189 31.700 -0.249 0.000 0.772 67 V N 3.629 123.425 119.914 -0.196 0.000 2.311 67 V HA 0.203 3.890 4.120 -0.723 0.000 0.275 67 V C 0.497 176.487 176.094 -0.172 0.000 1.022 67 V CA -0.489 61.721 62.300 -0.151 0.000 0.830 67 V CB 0.961 32.700 31.823 -0.141 0.000 1.012 67 V HN 0.624 nan 8.190 nan 0.000 0.452 68 S N 3.385 119.003 115.700 -0.137 0.000 2.523 68 S HA 0.537 4.573 4.470 -0.723 0.000 0.275 68 S C 0.786 175.293 174.600 -0.155 0.000 1.281 68 S CA 0.201 58.306 58.200 -0.159 0.000 1.050 68 S CB 1.408 64.571 63.200 -0.061 0.000 0.937 68 S HN 0.988 nan 8.310 nan 0.000 0.492 69 G N 1.547 110.217 108.800 -0.217 0.000 4.110 69 G HA2 0.375 3.901 3.960 -0.723 0.000 0.292 69 G HA3 0.375 3.901 3.960 -0.723 0.000 0.292 69 G C 0.029 174.710 174.900 -0.364 0.000 1.020 69 G CA 0.009 44.965 45.100 -0.242 0.000 0.808 69 G HN 1.026 nan 8.290 nan 0.000 0.474 70 S N -0.365 115.147 115.700 -0.314 0.000 2.578 70 S HA 0.580 4.616 4.470 -0.723 0.000 0.301 70 S C 1.399 175.858 174.600 -0.235 0.000 1.091 70 S CA -0.757 57.219 58.200 -0.374 0.000 1.032 70 S CB 1.786 64.829 63.200 -0.262 0.000 1.064 70 S HN -0.008 nan 8.310 nan 0.000 0.508 71 L N 1.200 122.261 121.223 -0.270 0.000 1.956 71 L HA -0.143 3.763 4.340 -0.723 0.000 0.216 71 L C 2.381 179.241 176.870 -0.017 0.000 1.073 71 L CA 1.536 56.309 54.840 -0.113 0.000 0.762 71 L CB -0.891 41.149 42.059 -0.031 0.000 0.889 71 L HN 0.697 nan 8.230 nan 0.000 0.433 72 L N -1.376 119.869 121.223 0.036 0.000 2.447 72 L HA -0.217 3.689 4.340 -0.723 0.000 0.225 72 L C 0.893 177.755 176.870 -0.012 0.000 1.148 72 L CA 0.855 55.715 54.840 0.033 0.000 0.808 72 L CB -0.332 41.764 42.059 0.062 0.000 0.928 72 L HN 0.291 nan 8.230 nan 0.000 0.448 73 Y N -0.523 119.724 120.300 -0.088 0.000 2.774 73 Y HA 0.347 4.464 4.550 -0.721 0.000 0.305 73 Y C 1.338 177.190 175.900 -0.080 0.000 1.067 73 Y CA -0.049 58.004 58.100 -0.079 0.000 1.304 73 Y CB 0.403 38.809 38.460 -0.090 0.000 1.209 73 Y HN 0.133 nan 8.280 nan 0.000 0.543 74 G N -0.112 108.695 108.800 0.010 0.000 2.157 74 G HA2 -0.256 3.270 3.960 -0.723 0.000 0.239 74 G HA3 -0.256 3.270 3.960 -0.723 0.000 0.239 74 G C 0.155 175.041 174.900 -0.023 0.000 0.982 74 G CA -0.314 44.779 45.100 -0.011 0.000 0.650 74 G HN 0.375 nan 8.290 nan 0.000 0.527 75 N N 0.639 119.311 118.700 -0.047 0.000 2.477 75 N HA 0.523 4.829 4.740 -0.723 0.000 0.284 75 N C -0.184 175.292 175.510 -0.056 0.000 1.182 75 N CA -0.021 52.983 53.050 -0.077 0.000 0.949 75 N CB 1.209 39.595 38.487 -0.168 0.000 1.204 75 N HN 0.534 nan 8.380 nan 0.000 0.526 76 N N -0.307 118.375 118.700 -0.029 0.000 2.545 76 N HA 0.312 4.618 4.740 -0.723 0.000 0.289 76 N C 1.113 176.661 175.510 0.063 0.000 1.279 76 N CA -0.661 52.400 53.050 0.019 0.000 0.824 76 N CB 0.685 39.191 38.487 0.032 0.000 1.395 76 N HN 0.247 nan 8.380 nan 0.000 0.526 77 I N 0.091 120.741 120.570 0.133 0.000 2.145 77 I HA -0.253 3.483 4.170 -0.723 0.000 0.244 77 I C 1.786 178.021 176.117 0.198 0.000 1.075 77 I CA 1.269 62.709 61.300 0.234 0.000 1.332 77 I CB -1.023 37.075 38.000 0.163 0.000 1.033 77 I HN 0.535 nan 8.210 nan 0.000 0.410 78 I N 0.767 121.410 120.570 0.121 0.000 2.315 78 I HA -0.221 3.516 4.170 -0.723 0.000 0.248 78 I C 2.730 178.893 176.117 0.077 0.000 1.117 78 I CA 2.085 63.449 61.300 0.107 0.000 1.404 78 I CB -1.620 36.448 38.000 0.113 0.000 1.071 78 I HN 0.392 nan 8.210 nan 0.000 0.419 79 T N -1.317 113.267 114.554 0.049 0.000 2.939 79 T HA 0.115 4.031 4.350 -0.723 0.000 0.254 79 T C 1.357 176.029 174.700 -0.047 0.000 1.041 79 T CA 0.394 62.500 62.100 0.009 0.000 1.142 79 T CB -0.950 67.917 68.868 -0.001 0.000 0.874 79 T HN 0.270 nan 8.240 nan 0.000 0.452 80 G N 1.390 110.128 108.800 -0.103 0.000 2.474 80 G HA2 0.456 3.983 3.960 -0.723 0.000 0.233 80 G HA3 0.456 3.983 3.960 -0.723 0.000 0.233 80 G C -0.171 174.575 174.900 -0.257 0.000 1.278 80 G CA -0.006 44.896 45.100 -0.330 0.000 0.861 80 G HN 1.098 nan 8.290 nan 0.000 0.567 81 A N 0.379 122.980 122.820 -0.364 0.000 2.540 81 A HA 0.610 4.497 4.320 -0.723 0.000 0.291 81 A C -1.163 176.339 177.584 -0.138 0.000 1.083 81 A CA -0.500 51.490 52.037 -0.079 0.000 0.650 81 A CB 1.050 20.044 19.000 -0.010 0.000 1.292 81 A HN 1.265 nan 8.150 nan 0.000 0.435 82 V N 1.424 121.356 119.914 0.030 0.000 2.350 82 V HA 0.406 4.093 4.120 -0.723 0.000 0.276 82 V C 0.008 176.088 176.094 -0.024 0.000 1.028 82 V CA -0.416 61.876 62.300 -0.014 0.000 0.860 82 V CB 1.163 33.048 31.823 0.103 0.000 0.990 82 V HN 0.670 nan 8.190 nan 0.000 0.453 83 V N 8.307 128.138 119.914 -0.139 0.000 2.686 83 V HA 0.224 3.910 4.120 -0.723 0.000 0.295 83 V C -2.020 173.855 176.094 -0.365 0.000 1.055 83 V CA -1.620 60.546 62.300 -0.225 0.000 1.050 83 V CB 1.081 32.762 31.823 -0.237 0.000 0.984 83 V HN 0.721 nan 8.190 nan 0.000 0.482 84 P HA 0.085 nan 4.420 nan 0.000 0.268 84 P C 0.012 177.014 177.300 -0.498 0.000 1.208 84 P CA -0.015 62.431 63.100 -1.091 0.000 0.777 84 P CB 0.325 31.507 31.700 -0.863 0.000 0.875 85 S N 1.194 116.703 115.700 -0.317 0.000 2.560 85 S HA 0.032 4.069 4.470 -0.723 0.000 0.276 85 S C 0.621 175.109 174.600 -0.187 0.000 1.350 85 S CA -0.462 57.626 58.200 -0.188 0.000 1.024 85 S CB -0.061 63.101 63.200 -0.063 0.000 0.864 85 S HN 0.487 nan 8.310 nan 0.000 0.536 86 S N 0.342 115.910 115.700 -0.219 0.000 2.572 86 S HA 0.025 4.061 4.470 -0.723 0.000 0.267 86 S C 1.038 175.566 174.600 -0.121 0.000 1.361 86 S CA -0.021 58.069 58.200 -0.184 0.000 1.009 86 S CB -0.039 63.042 63.200 -0.199 0.000 0.888 86 S HN 0.864 nan 8.310 nan 0.000 0.553 87 N N 1.729 120.364 118.700 -0.109 0.000 2.424 87 N HA 0.174 4.481 4.740 -0.723 0.000 0.178 87 N C 1.496 176.953 175.510 -0.088 0.000 1.060 87 N CA 0.945 53.946 53.050 -0.082 0.000 0.901 87 N CB -0.302 38.133 38.487 -0.088 0.000 0.979 87 N HN 0.603 nan 8.380 nan 0.000 0.451 88 A N 0.059 122.816 122.820 -0.104 0.000 2.014 88 A HA 0.045 3.932 4.320 -0.723 0.000 0.218 88 A C 1.976 179.475 177.584 -0.143 0.000 1.163 88 A CA 0.749 52.722 52.037 -0.106 0.000 0.652 88 A CB -0.453 18.492 19.000 -0.092 0.000 0.808 88 A HN 0.376 nan 8.150 nan 0.000 0.449 89 I N -1.538 118.945 120.570 -0.146 0.000 2.584 89 I HA 0.107 3.844 4.170 -0.723 0.000 0.255 89 I C 1.989 178.073 176.117 -0.055 0.000 1.145 89 I CA 0.647 61.863 61.300 -0.140 0.000 1.462 89 I CB -0.520 37.385 38.000 -0.158 0.000 1.102 89 I HN 0.489 nan 8.210 nan 0.000 0.433 90 G N 1.713 110.509 108.800 -0.007 0.000 2.629 90 G HA2 -0.350 3.176 3.960 -0.723 0.000 0.313 90 G HA3 -0.350 3.176 3.960 -0.723 0.000 0.313 90 G C 0.591 175.613 174.900 0.203 0.000 1.217 90 G CA 0.477 45.608 45.100 0.051 0.000 0.994 90 G HN 0.277 nan 8.290 nan 0.000 0.549 91 L N 1.526 122.901 121.223 0.253 0.000 2.640 91 L HA 0.264 4.171 4.340 -0.723 0.000 0.230 91 L C 1.213 178.455 176.870 0.621 0.000 1.123 91 L CA -0.311 54.753 54.840 0.374 0.000 0.900 91 L CB -0.220 41.933 42.059 0.157 0.000 1.146 91 L HN 0.448 nan 8.230 nan 0.000 0.484 92 H N -0.204 119.069 119.070 0.339 0.000 2.871 92 H HA -0.047 4.075 4.556 -0.724 0.000 0.355 92 H C -0.464 175.122 175.328 0.429 0.000 1.092 92 H CA -0.410 55.839 56.048 0.336 0.000 1.420 92 H CB 0.898 30.807 29.762 0.246 0.000 1.400 92 H HN -0.085 nan 8.280 nan 0.000 0.604 93 F N 3.417 123.561 119.950 0.322 0.000 2.467 93 F HA 0.009 4.099 4.527 -0.729 0.000 0.362 93 F C -0.497 175.475 175.800 0.288 0.000 1.090 93 F CA -0.351 57.799 58.000 0.250 0.000 1.202 93 F CB 0.029 39.099 39.000 0.117 0.000 1.113 93 F HN 0.427 nan 8.300 nan 0.000 0.541 94 Y N 8.646 128.744 120.300 -0.338 0.000 2.638 94 Y HA 0.407 4.521 4.550 -0.726 0.000 0.367 94 Y C -2.454 173.230 175.900 -0.361 0.000 1.001 94 Y CA -3.101 54.869 58.100 -0.217 0.000 1.133 94 Y CB -0.135 38.300 38.460 -0.043 0.000 1.199 94 Y HN 0.394 nan 8.280 nan 0.000 0.642 95 P HA 0.162 nan 4.420 nan 0.000 0.277 95 P C 1.258 177.930 177.300 -1.046 0.000 1.240 95 P CA -0.042 62.384 63.100 -1.123 0.000 0.798 95 P CB 1.873 32.465 31.700 -1.846 0.000 0.979 96 I N 0.406 120.369 120.570 -1.012 0.000 2.236 96 I HA -0.235 3.502 4.170 -0.723 0.000 0.249 96 I C 1.785 177.536 176.117 -0.610 0.000 1.102 96 I CA 1.726 62.343 61.300 -1.138 0.000 1.365 96 I CB -0.732 36.608 38.000 -1.100 0.000 1.051 96 I HN 0.538 nan 8.210 nan 0.000 0.420 97 W N 1.498 122.621 121.300 -0.296 0.000 3.392 97 W HA 0.121 4.348 4.660 -0.723 0.000 0.277 97 W C 1.296 177.739 176.519 -0.127 0.000 1.323 97 W CA -0.016 57.225 57.345 -0.172 0.000 1.616 97 W CB -0.866 28.538 29.460 -0.093 0.000 1.056 97 W HN 0.036 nan 8.180 nan 0.000 0.745 98 E N 0.752 120.791 120.200 -0.269 0.000 2.583 98 E HA 0.388 4.304 4.350 -0.723 0.000 0.213 98 E C 0.074 176.592 176.600 -0.137 0.000 0.989 98 E CA -0.069 56.236 56.400 -0.158 0.000 0.991 98 E CB 0.225 29.754 29.700 -0.286 0.000 1.040 98 E HN 0.163 nan 8.360 nan 0.000 0.481 99 A N -0.136 122.590 122.820 -0.157 0.000 2.365 99 A HA 0.740 4.626 4.320 -0.723 0.000 0.318 99 A C 0.951 178.551 177.584 0.027 0.000 1.091 99 A CA -0.043 51.984 52.037 -0.017 0.000 0.763 99 A CB 1.247 20.261 19.000 0.023 0.000 1.248 99 A HN 0.170 nan 8.150 nan 0.000 0.442 100 A N 1.317 124.178 122.820 0.070 0.000 2.024 100 A HA 0.285 4.171 4.320 -0.723 0.000 0.220 100 A C 1.140 178.749 177.584 0.042 0.000 1.164 100 A CA 2.020 54.089 52.037 0.054 0.000 0.643 100 A CB -0.600 18.433 19.000 0.056 0.000 0.806 100 A HN 2.037 nan 8.150 nan 0.000 0.451 101 S N -3.938 111.797 115.700 0.058 0.000 2.636 101 S HA 0.525 4.561 4.470 -0.723 0.000 0.268 101 S C 0.293 174.952 174.600 0.098 0.000 1.159 101 S CA -0.337 57.895 58.200 0.053 0.000 0.815 101 S CB 0.426 63.658 63.200 0.054 0.000 1.130 101 S HN 0.038 nan 8.310 nan 0.000 0.471 102 L N 0.704 121.981 121.223 0.090 0.000 2.056 102 L HA -0.034 3.872 4.340 -0.723 0.000 0.207 102 L C 1.958 178.981 176.870 0.254 0.000 1.078 102 L CA 1.526 56.476 54.840 0.183 0.000 0.749 102 L CB -0.645 41.486 42.059 0.120 0.000 0.901 102 L HN 0.724 nan 8.230 nan 0.000 0.433 103 D N -0.111 120.385 120.400 0.160 0.000 2.149 103 D HA -0.274 3.932 4.640 -0.723 0.000 0.194 103 D C 2.075 178.477 176.300 0.169 0.000 1.001 103 D CA 1.431 55.515 54.000 0.139 0.000 0.849 103 D CB 0.034 40.883 40.800 0.083 0.000 0.939 103 D HN 0.372 nan 8.370 nan 0.000 0.449 104 E N -1.196 119.110 120.200 0.176 0.000 2.107 104 E HA -0.164 3.753 4.350 -0.723 0.000 0.191 104 E C 1.939 178.750 176.600 0.351 0.000 0.982 104 E CA 0.580 57.100 56.400 0.201 0.000 0.809 104 E CB -0.199 29.610 29.700 0.181 0.000 0.756 104 E HN 0.408 nan 8.360 nan 0.000 0.459 105 W N 1.179 122.580 121.300 0.170 0.000 2.418 105 W HA -0.036 4.188 4.660 -0.727 0.000 0.292 105 W C 1.703 178.331 176.519 0.182 0.000 1.213 105 W CA 1.125 58.608 57.345 0.231 0.000 1.283 105 W CB -0.111 29.368 29.460 0.032 0.000 1.119 105 W HN 0.039 nan 8.180 nan 0.000 0.542 106 L N -0.710 120.603 121.223 0.149 0.000 2.291 106 L HA -0.153 3.754 4.340 -0.723 0.000 0.214 106 L C 2.177 178.996 176.870 -0.084 0.000 1.120 106 L CA 0.999 55.793 54.840 -0.077 0.000 0.799 106 L CB -1.024 41.052 42.059 0.029 0.000 0.925 106 L HN 0.025 nan 8.230 nan 0.000 0.446 107 Y N 0.751 120.999 120.300 -0.087 0.000 2.337 107 Y HA -0.035 4.082 4.550 -0.722 0.000 0.293 107 Y C 2.037 177.849 175.900 -0.147 0.000 1.123 107 Y CA 1.224 59.264 58.100 -0.101 0.000 1.201 107 Y CB 0.125 38.559 38.460 -0.042 0.000 1.011 107 Y HN 0.174 nan 8.280 nan 0.000 0.545 108 N N -0.084 118.617 118.700 0.002 0.000 2.314 108 N HA 0.093 4.399 4.740 -0.723 0.000 0.200 108 N C 0.673 175.991 175.510 -0.320 0.000 1.135 108 N CA 0.752 53.692 53.050 -0.183 0.000 0.835 108 N CB 0.319 38.629 38.487 -0.295 0.000 0.989 108 N HN 0.468 nan 8.380 nan 0.000 0.478 109 G N 1.009 109.611 108.800 -0.330 0.000 2.225 109 G HA2 -0.268 3.259 3.960 -0.723 0.000 0.264 109 G HA3 -0.268 3.259 3.960 -0.723 0.000 0.264 109 G C 1.035 175.672 174.900 -0.439 0.000 1.060 109 G CA 0.194 45.076 45.100 -0.364 0.000 0.833 109 G HN 0.429 nan 8.290 nan 0.000 0.498 110 G N 0.622 108.976 108.800 -0.743 0.000 2.459 110 G HA2 -0.037 3.490 3.960 -0.723 0.000 0.217 110 G HA3 -0.037 3.490 3.960 -0.723 0.000 0.217 110 G C 0.166 174.475 174.900 -0.984 0.000 1.183 110 G CA 1.628 46.058 45.100 -1.117 0.000 0.776 110 G HN 0.532 nan 8.290 nan 0.000 0.552 111 P HA -0.240 nan 4.420 nan 0.000 0.218 111 P C 1.401 178.571 177.300 -0.217 0.000 1.152 111 P CA 1.227 64.020 63.100 -0.511 0.000 0.857 111 P CB -0.146 31.325 31.700 -0.381 0.000 0.787 112 Y N 0.635 120.726 120.300 -0.348 0.000 2.114 112 Y HA -0.289 3.837 4.550 -0.707 0.000 0.282 112 Y C 2.378 178.056 175.900 -0.370 0.000 1.165 112 Y CA 1.847 59.770 58.100 -0.296 0.000 1.148 112 Y CB -0.919 37.377 38.460 -0.273 0.000 0.972 112 Y HN 0.017 nan 8.280 nan 0.000 0.504 113 Q N -0.232 119.341 119.800 -0.379 0.000 2.050 113 Q HA -0.213 3.693 4.340 -0.723 0.000 0.202 113 Q C 2.445 178.187 176.000 -0.429 0.000 0.980 113 Q CA 1.746 57.128 55.803 -0.701 0.000 0.840 113 Q CB -0.457 28.004 28.738 -0.461 0.000 0.898 113 Q HN 0.614 nan 8.270 nan 0.000 0.424 114 L N 0.728 121.902 121.223 -0.081 0.000 2.081 114 L HA -0.245 3.661 4.340 -0.723 0.000 0.212 114 L C 2.055 178.950 176.870 0.042 0.000 1.080 114 L CA 1.285 56.195 54.840 0.116 0.000 0.754 114 L CB -0.113 42.059 42.059 0.188 0.000 0.893 114 L HN 0.239 nan 8.230 nan 0.000 0.433 115 I N -0.014 120.465 120.570 -0.151 0.000 2.206 115 I HA -0.265 3.471 4.170 -0.723 0.000 0.239 115 I C 2.519 178.459 176.117 -0.294 0.000 1.078 115 I CA 1.557 62.747 61.300 -0.184 0.000 1.367 115 I CB -0.448 37.433 38.000 -0.198 0.000 1.078 115 I HN 0.322 nan 8.210 nan 0.000 0.413 116 I N -0.722 119.444 120.570 -0.674 0.000 2.208 116 I HA -0.294 3.442 4.170 -0.723 0.000 0.245 116 I C 2.434 178.358 176.117 -0.321 0.000 1.097 116 I CA 1.853 62.705 61.300 -0.747 0.000 1.363 116 I CB -0.831 36.490 38.000 -1.132 0.000 1.051 116 I HN -0.034 nan 8.210 nan 0.000 0.413 117 F N 1.603 121.454 119.950 -0.164 0.000 2.102 117 F HA -0.131 3.954 4.527 -0.735 0.000 0.298 117 F C 2.643 178.426 175.800 -0.027 0.000 1.105 117 F CA 1.780 59.740 58.000 -0.067 0.000 1.239 117 F CB -1.516 37.476 39.000 -0.013 0.000 0.991 117 F HN 0.118 nan 8.300 nan 0.000 0.474 118 H N -1.670 117.494 119.070 0.155 0.000 2.353 118 H HA -0.140 3.977 4.556 -0.732 0.000 0.300 118 H C 1.956 177.324 175.328 0.068 0.000 1.090 118 H CA 1.798 57.914 56.048 0.113 0.000 1.327 118 H CB -0.708 29.116 29.762 0.104 0.000 1.383 118 H HN 0.195 nan 8.280 nan 0.000 0.508 119 F N 0.958 120.923 119.950 0.025 0.000 2.031 119 F HA -0.181 4.381 4.527 0.058 0.000 0.295 119 F C 2.009 177.778 175.800 -0.052 0.000 1.133 119 F CA 1.307 59.267 58.000 -0.065 0.000 1.188 119 F CB -0.767 38.100 39.000 -0.222 0.000 0.974 119 F HN 0.041 nan 8.300 nan 0.000 0.473 120 L N -0.269 120.794 121.223 -0.266 0.000 2.081 120 L HA -0.260 3.647 4.340 -0.723 0.000 0.212 120 L C 2.466 179.210 176.870 -0.211 0.000 1.080 120 L CA 1.115 55.690 54.840 -0.442 0.000 0.754 120 L CB -0.841 40.926 42.059 -0.486 0.000 0.893 120 L HN 0.328 nan 8.230 nan 0.000 0.433 121 L N 0.018 121.204 121.223 -0.061 0.000 1.961 121 L HA -0.121 3.785 4.340 -0.723 0.000 0.210 121 L C 2.480 179.370 176.870 0.034 0.000 1.072 121 L CA 2.338 57.203 54.840 0.041 0.000 0.749 121 L CB -1.269 40.807 42.059 0.029 0.000 0.889 121 L HN 0.170 nan 8.230 nan 0.000 0.432 122 G N -1.274 107.523 108.800 -0.006 0.000 2.476 122 G HA2 -0.315 3.211 3.960 -0.723 0.000 0.218 122 G HA3 -0.315 3.211 3.960 -0.723 0.000 0.218 122 G C 1.566 176.467 174.900 0.002 0.000 1.164 122 G CA 0.959 46.075 45.100 0.027 0.000 0.768 122 G HN 0.657 nan 8.290 nan 0.000 0.560 123 A N 0.358 123.032 122.820 -0.242 0.000 2.076 123 A HA 0.059 3.946 4.320 -0.723 0.000 0.220 123 A C 2.651 180.335 177.584 0.167 0.000 1.160 123 A CA 2.204 54.140 52.037 -0.168 0.000 0.653 123 A CB -0.328 18.261 19.000 -0.685 0.000 0.801 123 A HN 0.340 nan 8.150 nan 0.000 0.455 124 S N -1.043 114.743 115.700 0.142 0.000 2.348 124 S HA -0.140 3.896 4.470 -0.723 0.000 0.219 124 S C 1.907 176.573 174.600 0.110 0.000 1.033 124 S CA 1.156 59.471 58.200 0.191 0.000 0.974 124 S CB -0.660 62.669 63.200 0.216 0.000 0.868 124 S HN 0.728 nan 8.310 nan 0.000 0.459 125 C N 0.912 120.283 119.300 0.119 0.000 2.403 125 C HA -0.111 3.915 4.460 -0.723 0.000 0.279 125 C C 2.330 177.345 174.990 0.042 0.000 1.269 125 C CA 0.542 59.616 59.018 0.093 0.000 1.774 125 C CB -1.467 26.434 27.740 0.269 0.000 1.993 125 C HN 0.679 nan 8.230 nan 0.000 0.496 126 Y N 0.899 121.209 120.300 0.016 0.000 2.256 126 Y HA -0.247 3.895 4.550 -0.680 0.000 0.288 126 Y C 2.507 178.367 175.900 -0.067 0.000 1.155 126 Y CA 2.023 60.110 58.100 -0.021 0.000 1.203 126 Y CB -0.350 38.104 38.460 -0.011 0.000 0.980 126 Y HN 0.355 nan 8.280 nan 0.000 0.530 127 M N -0.764 118.944 119.600 0.180 0.000 2.123 127 M HA 0.001 4.047 4.480 -0.723 0.000 0.263 127 M C 2.347 178.573 176.300 -0.124 0.000 1.069 127 M CA 2.001 57.390 55.300 0.147 0.000 1.133 127 M CB -0.581 32.193 32.600 0.290 0.000 1.356 127 M HN 0.283 nan 8.290 nan 0.000 0.415 128 G N 0.177 108.688 108.800 -0.481 0.000 2.469 128 G HA2 -0.261 3.265 3.960 -0.723 0.000 0.220 128 G HA3 -0.261 3.265 3.960 -0.723 0.000 0.220 128 G C 1.654 176.332 174.900 -0.370 0.000 1.136 128 G CA 0.976 45.340 45.100 -1.227 0.000 0.759 128 G HN 0.463 nan 8.290 nan 0.000 0.562 129 R N -0.147 120.263 120.500 -0.151 0.000 2.062 129 R HA -0.000 3.906 4.340 -0.723 0.000 0.229 129 R C 2.658 178.971 176.300 0.022 0.000 1.128 129 R CA 1.053 57.201 56.100 0.080 0.000 0.960 129 R CB -0.239 30.023 30.300 -0.063 0.000 0.855 129 R HN 0.383 nan 8.270 nan 0.000 0.432 130 Q N -1.001 118.721 119.800 -0.130 0.000 2.515 130 Q HA -0.227 3.680 4.340 -0.723 0.000 0.215 130 Q C 1.174 177.190 176.000 0.027 0.000 0.983 130 Q CA 1.333 57.069 55.803 -0.111 0.000 0.905 130 Q CB 0.000 28.647 28.738 -0.152 0.000 0.961 130 Q HN 0.497 nan 8.270 nan 0.000 0.503 131 W N 0.747 122.025 121.300 -0.037 0.000 2.846 131 W HA 0.036 4.258 4.660 -0.730 0.000 0.273 131 W C 1.870 178.432 176.519 0.072 0.000 1.081 131 W CA 0.655 58.004 57.345 0.007 0.000 1.692 131 W CB -0.271 29.190 29.460 0.002 0.000 1.106 131 W HN -0.026 nan 8.180 nan 0.000 0.577 132 E N 0.571 120.582 120.200 -0.314 0.000 2.068 132 E HA -0.359 3.558 4.350 -0.723 0.000 0.207 132 E C 2.164 178.496 176.600 -0.446 0.000 1.032 132 E CA 2.440 58.445 56.400 -0.657 0.000 0.839 132 E CB -0.594 29.288 29.700 0.304 0.000 0.758 132 E HN 0.299 nan 8.360 nan 0.000 0.457 133 L N 0.850 121.945 121.223 -0.214 0.000 2.079 133 L HA -0.191 3.716 4.340 -0.723 0.000 0.210 133 L C 2.522 179.155 176.870 -0.395 0.000 1.081 133 L CA 2.399 56.972 54.840 -0.446 0.000 0.752 133 L CB -0.752 41.136 42.059 -0.285 0.000 0.896 133 L HN 0.275 nan 8.230 nan 0.000 0.433 134 S N -1.857 113.648 115.700 -0.325 0.000 2.399 134 S HA -0.281 3.756 4.470 -0.723 0.000 0.231 134 S C 2.121 176.552 174.600 -0.282 0.000 1.022 134 S CA 1.235 59.275 58.200 -0.267 0.000 0.983 134 S CB -0.959 62.118 63.200 -0.204 0.000 0.803 134 S HN 0.566 nan 8.310 nan 0.000 0.480 135 Y N 3.197 123.141 120.300 -0.594 0.000 2.130 135 Y HA 0.117 4.234 4.550 -0.722 0.000 0.287 135 Y C 2.444 178.116 175.900 -0.380 0.000 1.124 135 Y CA 1.453 59.240 58.100 -0.522 0.000 1.118 135 Y CB -0.457 37.531 38.460 -0.786 0.000 0.994 135 Y HN 0.117 nan 8.280 nan 0.000 0.497 136 R N 0.450 120.691 120.500 -0.432 0.000 2.303 136 R HA -0.085 3.821 4.340 -0.723 0.000 0.225 136 R C 1.635 177.696 176.300 -0.398 0.000 1.114 136 R CA 0.996 56.819 56.100 -0.461 0.000 1.007 136 R CB -0.941 29.058 30.300 -0.501 0.000 0.861 136 R HN 0.448 nan 8.270 nan 0.000 0.471 137 L N -0.834 120.177 121.223 -0.353 0.000 2.693 137 L HA 0.253 4.159 4.340 -0.723 0.000 0.235 137 L C 0.916 177.653 176.870 -0.222 0.000 1.127 137 L CA 0.314 54.992 54.840 -0.269 0.000 0.914 137 L CB 0.210 42.126 42.059 -0.239 0.000 1.193 137 L HN 0.303 nan 8.230 nan 0.000 0.502 138 G N 1.553 110.205 108.800 -0.247 0.000 2.155 138 G HA2 -0.309 3.218 3.960 -0.723 0.000 0.257 138 G HA3 -0.309 3.218 3.960 -0.723 0.000 0.257 138 G C 0.303 175.118 174.900 -0.141 0.000 0.983 138 G CA 0.708 45.693 45.100 -0.192 0.000 0.676 138 G HN 0.432 nan 8.290 nan 0.000 0.528 139 M N -0.666 118.848 119.600 -0.144 0.000 2.444 139 M HA 0.745 4.792 4.480 -0.723 0.000 0.319 139 M C 0.655 176.878 176.300 -0.129 0.000 1.183 139 M CA -1.064 54.166 55.300 -0.115 0.000 1.032 139 M CB 0.963 33.503 32.600 -0.101 0.000 1.569 139 M HN 0.071 nan 8.290 nan 0.000 0.468 140 R N 1.105 121.526 120.500 -0.131 0.000 2.756 140 R HA 0.186 4.092 4.340 -0.723 0.000 0.264 140 R C -1.882 174.269 176.300 -0.248 0.000 1.026 140 R CA -1.039 54.921 56.100 -0.233 0.000 1.121 140 R CB -0.228 29.951 30.300 -0.202 0.000 0.999 140 R HN 0.544 nan 8.270 nan 0.000 0.449 141 P HA -0.129 nan 4.420 nan 0.000 0.231 141 P C 0.112 177.385 177.300 -0.045 0.000 1.257 141 P CA 0.390 63.333 63.100 -0.263 0.000 0.656 141 P CB -0.004 31.486 31.700 -0.351 0.000 0.993 142 W N -2.457 118.935 121.300 0.154 0.000 2.655 142 W HA -0.249 3.974 4.660 -0.729 0.000 0.253 142 W C 2.025 178.618 176.519 0.123 0.000 0.978 142 W CA 0.325 57.755 57.345 0.141 0.000 0.527 142 W CB -2.594 26.945 29.460 0.131 0.000 1.983 142 W HN 0.166 nan 8.180 nan 0.000 1.579 143 I N 0.797 121.536 120.570 0.281 0.000 2.163 143 I HA -0.341 3.395 4.170 -0.723 0.000 0.243 143 I C 2.591 178.829 176.117 0.202 0.000 1.085 143 I CA 2.289 63.705 61.300 0.192 0.000 1.347 143 I CB -0.763 37.301 38.000 0.107 0.000 1.044 143 I HN 0.233 nan 8.210 nan 0.000 0.408 144 C N -0.465 118.962 119.300 0.211 0.000 2.403 144 C HA -0.097 3.930 4.460 -0.723 0.000 0.282 144 C C 2.553 177.711 174.990 0.281 0.000 1.297 144 C CA 0.121 59.281 59.018 0.237 0.000 1.785 144 C CB -1.598 26.279 27.740 0.227 0.000 1.963 144 C HN 0.350 nan 8.230 nan 0.000 0.507 145 V N 1.387 121.475 119.914 0.290 0.000 2.871 145 V HA 0.016 3.702 4.120 -0.723 0.000 0.256 145 V C 3.027 179.220 176.094 0.164 0.000 1.082 145 V CA 1.733 64.207 62.300 0.290 0.000 1.105 145 V CB -0.869 31.160 31.823 0.343 0.000 0.713 145 V HN 0.732 nan 8.190 nan 0.000 0.473 146 A N -0.883 122.003 122.820 0.109 0.000 1.898 146 A HA -0.197 3.690 4.320 -0.723 0.000 0.214 146 A C 2.061 179.640 177.584 -0.008 0.000 1.183 146 A CA 1.357 53.366 52.037 -0.046 0.000 0.622 146 A CB -0.648 18.359 19.000 0.012 0.000 0.824 146 A HN 0.598 nan 8.150 nan 0.000 0.444 147 Y N 1.729 122.032 120.300 0.005 0.000 2.616 147 Y HA -0.079 4.027 4.550 -0.740 0.000 0.296 147 Y C 2.459 178.394 175.900 0.058 0.000 1.154 147 Y CA 0.889 59.015 58.100 0.043 0.000 1.325 147 Y CB -0.243 38.291 38.460 0.123 0.000 1.007 147 Y HN 0.417 nan 8.280 nan 0.000 0.542 148 S N -0.819 114.910 115.700 0.048 0.000 2.453 148 S HA -0.058 3.979 4.470 -0.723 0.000 0.231 148 S C 2.121 176.747 174.600 0.043 0.000 1.005 148 S CA 0.570 58.816 58.200 0.077 0.000 0.949 148 S CB -0.547 62.844 63.200 0.318 0.000 0.774 148 S HN 0.437 nan 8.310 nan 0.000 0.510 149 A N 3.360 126.074 122.820 -0.178 0.000 1.840 149 A HA 0.194 4.080 4.320 -0.723 0.000 0.214 149 A C 0.368 177.852 177.584 -0.167 0.000 1.198 149 A CA 1.016 52.885 52.037 -0.280 0.000 0.608 149 A CB -1.534 17.083 19.000 -0.638 0.000 0.839 149 A HN 0.589 nan 8.150 nan 0.000 0.443 150 P HA -0.136 nan 4.420 nan 0.000 0.218 150 P C 1.641 178.838 177.300 -0.171 0.000 1.149 150 P CA 0.994 63.993 63.100 -0.170 0.000 0.817 150 P CB -0.125 31.493 31.700 -0.137 0.000 0.785 151 L N 0.725 121.755 121.223 -0.323 0.000 2.027 151 L HA 0.016 3.922 4.340 -0.723 0.000 0.206 151 L C 2.464 179.410 176.870 0.126 0.000 1.074 151 L CA 2.077 56.822 54.840 -0.159 0.000 0.745 151 L CB -1.706 40.179 42.059 -0.289 0.000 0.898 151 L HN -0.098 nan 8.230 nan 0.000 0.433 152 A N -1.639 121.223 122.820 0.069 0.000 2.186 152 A HA -0.150 3.736 4.320 -0.723 0.000 0.219 152 A C 2.261 179.937 177.584 0.153 0.000 1.159 152 A CA 1.814 53.925 52.037 0.123 0.000 0.680 152 A CB -0.665 18.408 19.000 0.122 0.000 0.787 152 A HN 0.593 nan 8.150 nan 0.000 0.467 153 S N -0.490 115.264 115.700 0.090 0.000 2.371 153 S HA 0.189 4.226 4.470 -0.723 0.000 0.219 153 S C 2.391 177.003 174.600 0.021 0.000 1.040 153 S CA 0.644 58.863 58.200 0.031 0.000 0.958 153 S CB -0.529 62.646 63.200 -0.041 0.000 0.860 153 S HN 0.786 nan 8.310 nan 0.000 0.487 154 A N 1.229 124.079 122.820 0.050 0.000 1.927 154 A HA -0.152 3.735 4.320 -0.723 0.000 0.220 154 A C 1.863 179.535 177.584 0.147 0.000 1.185 154 A CA 1.645 53.718 52.037 0.060 0.000 0.639 154 A CB -1.046 18.173 19.000 0.365 0.000 0.820 154 A HN 0.432 nan 8.150 nan 0.000 0.451 155 F N -0.054 119.987 119.950 0.152 0.000 2.102 155 F HA -0.125 3.963 4.527 -0.732 0.000 0.298 155 F C 2.800 178.695 175.800 0.159 0.000 1.105 155 F CA 1.378 59.488 58.000 0.183 0.000 1.239 155 F CB -0.426 38.651 39.000 0.127 0.000 0.991 155 F HN 0.271 nan 8.300 nan 0.000 0.474 156 A N -0.816 122.173 122.820 0.282 0.000 1.902 156 A HA -0.138 3.749 4.320 -0.723 0.000 0.217 156 A C 2.311 179.987 177.584 0.154 0.000 1.181 156 A CA 1.894 54.054 52.037 0.205 0.000 0.623 156 A CB -1.178 17.903 19.000 0.136 0.000 0.818 156 A HN 0.203 nan 8.150 nan 0.000 0.443 157 V N -1.790 118.110 119.914 -0.023 0.000 2.719 157 V HA -0.058 3.629 4.120 -0.723 0.000 0.252 157 V C 1.753 177.723 176.094 -0.207 0.000 1.065 157 V CA 1.361 63.521 62.300 -0.233 0.000 1.086 157 V CB -0.557 30.918 31.823 -0.580 0.000 0.700 157 V HN 0.556 nan 8.190 nan 0.000 0.467 158 F N -1.799 118.169 119.950 0.030 0.000 2.731 158 F HA 0.311 4.351 4.527 -0.812 0.000 0.298 158 F C 1.351 177.250 175.800 0.165 0.000 1.106 158 F CA 0.312 58.340 58.000 0.047 0.000 1.329 158 F CB 0.530 39.498 39.000 -0.053 0.000 1.100 158 F HN 0.099 nan 8.300 nan 0.000 0.592 159 L N -1.746 119.698 121.223 0.369 0.000 2.658 159 L HA 0.270 4.176 4.340 -0.723 0.000 0.222 159 L C 1.677 178.709 176.870 0.269 0.000 1.033 159 L CA 0.626 55.689 54.840 0.372 0.000 0.949 159 L CB -0.430 41.861 42.059 0.387 0.000 1.698 159 L HN -0.239 nan 8.230 nan 0.000 0.498 160 I N 0.094 120.834 120.570 0.283 0.000 2.142 160 I HA -0.261 3.475 4.170 -0.723 0.000 0.240 160 I C 2.485 178.651 176.117 0.081 0.000 1.078 160 I CA 1.832 63.258 61.300 0.209 0.000 1.343 160 I CB -1.435 36.715 38.000 0.250 0.000 1.046 160 I HN 0.359 nan 8.210 nan 0.000 0.405 161 Y N 2.202 122.538 120.300 0.061 0.000 2.151 161 Y HA -0.184 3.929 4.550 -0.728 0.000 0.284 161 Y C -0.381 175.519 175.900 -0.001 0.000 1.166 161 Y CA 1.944 60.073 58.100 0.049 0.000 1.163 161 Y CB -1.805 36.799 38.460 0.241 0.000 0.974 161 Y HN 0.144 nan 8.280 nan 0.000 0.511 162 P HA -0.149 nan 4.420 nan 0.000 0.215 162 P C 1.867 178.956 177.300 -0.352 0.000 1.157 162 P CA 2.037 64.988 63.100 -0.248 0.000 0.859 162 P CB -0.046 31.514 31.700 -0.233 0.000 0.786 163 I N -0.635 119.783 120.570 -0.253 0.000 2.127 163 I HA -0.229 3.508 4.170 -0.723 0.000 0.241 163 I C 2.507 178.511 176.117 -0.189 0.000 1.075 163 I CA 2.000 63.201 61.300 -0.165 0.000 1.334 163 I CB -1.334 36.673 38.000 0.012 0.000 1.040 163 I HN 0.019 nan 8.210 nan 0.000 0.405 164 G N -0.044 108.548 108.800 -0.346 0.000 2.446 164 G HA2 -0.240 3.287 3.960 -0.723 0.000 0.217 164 G HA3 -0.240 3.287 3.960 -0.723 0.000 0.217 164 G C 1.517 176.172 174.900 -0.408 0.000 1.168 164 G CA 0.493 45.233 45.100 -0.599 0.000 0.771 164 G HN 0.321 nan 8.290 nan 0.000 0.551 165 Q N 0.014 119.532 119.800 -0.470 0.000 2.472 165 Q HA 0.132 4.038 4.340 -0.723 0.000 0.208 165 Q C 1.910 177.786 176.000 -0.207 0.000 0.958 165 Q CA 0.792 56.380 55.803 -0.358 0.000 0.932 165 Q CB 0.262 28.701 28.738 -0.497 0.000 1.007 165 Q HN 0.644 nan 8.270 nan 0.000 0.508 166 G N 0.975 109.662 108.800 -0.187 0.000 2.157 166 G HA2 -0.237 3.290 3.960 -0.723 0.000 0.248 166 G HA3 -0.237 3.290 3.960 -0.723 0.000 0.248 166 G C 0.118 174.949 174.900 -0.114 0.000 0.979 166 G CA 0.548 45.580 45.100 -0.113 0.000 0.650 166 G HN 0.432 nan 8.290 nan 0.000 0.529 167 S N -1.994 113.600 115.700 -0.178 0.000 2.542 167 S HA 0.643 4.679 4.470 -0.723 0.000 0.276 167 S C 0.323 174.826 174.600 -0.162 0.000 1.148 167 S CA -0.087 58.036 58.200 -0.128 0.000 0.886 167 S CB 0.489 63.658 63.200 -0.052 0.000 1.109 167 S HN 0.427 nan 8.310 nan 0.000 0.458 168 F N 2.403 122.396 119.950 0.072 0.000 2.558 168 F HA 0.051 4.139 4.527 -0.731 0.000 0.298 168 F C 2.709 178.522 175.800 0.021 0.000 1.119 168 F CA 1.021 59.087 58.000 0.110 0.000 1.451 168 F CB 0.155 39.248 39.000 0.154 0.000 1.091 168 F HN 0.745 nan 8.300 nan 0.000 0.563 169 S N -1.299 114.457 115.700 0.094 0.000 2.507 169 S HA -0.155 3.881 4.470 -0.723 0.000 0.235 169 S C 1.339 175.951 174.600 0.021 0.000 0.988 169 S CA 1.233 59.417 58.200 -0.026 0.000 0.944 169 S CB -0.266 62.902 63.200 -0.053 0.000 0.762 169 S HN 0.222 nan 8.310 nan 0.000 0.526 170 D N 1.467 121.921 120.400 0.090 0.000 2.340 170 D HA 0.320 4.527 4.640 -0.723 0.000 0.217 170 D C 0.823 177.364 176.300 0.402 0.000 1.081 170 D CA 0.072 54.199 54.000 0.212 0.000 0.842 170 D CB 0.286 41.168 40.800 0.136 0.000 0.934 170 D HN 0.524 nan 8.370 nan 0.000 0.511 171 G N 0.335 109.310 108.800 0.292 0.000 2.572 171 G HA2 0.249 3.775 3.960 -0.723 0.000 0.261 171 G HA3 0.249 3.775 3.960 -0.723 0.000 0.261 171 G C 0.122 175.087 174.900 0.109 0.000 1.197 171 G CA -0.597 44.701 45.100 0.330 0.000 0.870 171 G HN 0.141 nan 8.290 nan 0.000 0.548 172 M N 1.704 121.092 119.600 -0.353 0.000 2.269 172 M HA 0.169 4.216 4.480 -0.723 0.000 0.350 172 M C -2.059 174.230 176.300 -0.018 0.000 1.429 172 M CA -0.980 53.925 55.300 -0.658 0.000 1.063 172 M CB 0.884 32.696 32.600 -1.314 0.000 1.841 172 M HN 0.154 nan 8.290 nan 0.000 0.455 173 P HA 0.047 nan 4.420 nan 0.000 0.271 173 P C -1.042 176.353 177.300 0.158 0.000 1.233 173 P CA -0.025 63.103 63.100 0.046 0.000 0.789 173 P CB 0.400 32.091 31.700 -0.016 0.000 0.951 174 L N 1.355 122.708 121.223 0.217 0.000 2.512 174 L HA 0.592 4.498 4.340 -0.723 0.000 0.247 174 L C 0.756 177.778 176.870 0.253 0.000 1.204 174 L CA -0.013 54.978 54.840 0.252 0.000 1.153 174 L CB -0.553 41.709 42.059 0.338 0.000 1.415 174 L HN 0.518 nan 8.230 nan 0.000 0.406 175 G N -0.036 108.842 108.800 0.131 0.000 2.547 175 G HA2 0.317 3.843 3.960 -0.723 0.000 0.291 175 G HA3 0.317 3.843 3.960 -0.723 0.000 0.291 175 G C 0.344 175.212 174.900 -0.054 0.000 1.471 175 G CA -0.738 44.439 45.100 0.130 0.000 0.798 175 G HN -0.056 nan 8.290 nan 0.000 0.504 176 I N 0.659 121.179 120.570 -0.083 0.000 2.045 176 I HA -0.145 3.591 4.170 -0.723 0.000 0.233 176 I C 2.827 178.497 176.117 -0.745 0.000 1.048 176 I CA 2.005 63.103 61.300 -0.336 0.000 1.313 176 I CB -1.509 36.397 38.000 -0.156 0.000 1.043 176 I HN 0.460 nan 8.210 nan 0.000 0.393 177 S N 1.060 116.512 115.700 -0.413 0.000 2.383 177 S HA -0.121 3.916 4.470 -0.723 0.000 0.229 177 S C 2.119 176.605 174.600 -0.190 0.000 1.030 177 S CA 1.297 59.340 58.200 -0.262 0.000 1.002 177 S CB -0.875 62.340 63.200 0.024 0.000 0.829 177 S HN 0.680 nan 8.310 nan 0.000 0.467 178 G N 0.985 109.702 108.800 -0.139 0.000 2.462 178 G HA2 -0.196 3.331 3.960 -0.723 0.000 0.220 178 G HA3 -0.196 3.331 3.960 -0.723 0.000 0.220 178 G C 1.367 176.244 174.900 -0.039 0.000 1.121 178 G CA 1.490 46.557 45.100 -0.055 0.000 0.758 178 G HN 0.503 nan 8.290 nan 0.000 0.559 179 T N 1.005 115.453 114.554 -0.176 0.000 2.896 179 T HA 0.020 3.936 4.350 -0.723 0.000 0.263 179 T C 1.958 176.693 174.700 0.058 0.000 1.050 179 T CA 0.600 62.640 62.100 -0.100 0.000 1.140 179 T CB -0.238 68.498 68.868 -0.220 0.000 0.877 179 T HN 0.208 nan 8.240 nan 0.000 0.457 180 F N 2.347 122.348 119.950 0.085 0.000 2.216 180 F HA 0.006 4.102 4.527 -0.719 0.000 0.300 180 F C 2.350 178.196 175.800 0.077 0.000 1.085 180 F CA -0.234 57.807 58.000 0.068 0.000 1.326 180 F CB -1.089 37.940 39.000 0.047 0.000 1.027 180 F HN 0.185 nan 8.300 nan 0.000 0.497 181 N N 0.303 119.143 118.700 0.232 0.000 2.058 181 N HA -0.240 4.067 4.740 -0.723 0.000 0.191 181 N C 2.078 177.703 175.510 0.192 0.000 1.037 181 N CA 1.140 54.297 53.050 0.179 0.000 0.848 181 N CB -0.560 38.009 38.487 0.137 0.000 1.021 181 N HN 0.233 nan 8.380 nan 0.000 0.422 182 F N 1.812 121.798 119.950 0.061 0.000 2.120 182 F HA -0.170 3.933 4.527 -0.707 0.000 0.300 182 F C 2.435 178.279 175.800 0.073 0.000 1.095 182 F CA 1.520 59.555 58.000 0.059 0.000 1.249 182 F CB -0.309 38.686 39.000 -0.008 0.000 0.995 182 F HN 0.051 nan 8.300 nan 0.000 0.480 183 M N -0.241 119.406 119.600 0.077 0.000 2.064 183 M HA -0.203 3.844 4.480 -0.723 0.000 0.260 183 M C 2.333 178.633 176.300 0.000 0.000 1.073 183 M CA 1.931 57.224 55.300 -0.012 0.000 1.124 183 M CB -0.754 31.904 32.600 0.097 0.000 1.326 183 M HN 0.127 nan 8.290 nan 0.000 0.410 184 I N -0.035 120.562 120.570 0.045 0.000 2.151 184 I HA -0.294 3.442 4.170 -0.723 0.000 0.243 184 I C 2.367 178.465 176.117 -0.032 0.000 1.080 184 I CA 1.367 62.676 61.300 0.016 0.000 1.339 184 I CB -0.635 37.390 38.000 0.041 0.000 1.039 184 I HN 0.129 nan 8.210 nan 0.000 0.409 185 V N 0.518 120.409 119.914 -0.038 0.000 2.307 185 V HA -0.291 3.395 4.120 -0.723 0.000 0.245 185 V C 2.273 178.268 176.094 -0.164 0.000 1.045 185 V CA 1.795 64.018 62.300 -0.129 0.000 1.024 185 V CB -0.779 31.002 31.823 -0.071 0.000 0.651 185 V HN 0.259 nan 8.190 nan 0.000 0.449 186 F N 1.145 120.907 119.950 -0.313 0.000 2.032 186 F HA -0.382 3.716 4.527 -0.716 0.000 0.297 186 F C 2.743 178.426 175.800 -0.194 0.000 1.125 186 F CA 2.663 60.472 58.000 -0.318 0.000 1.202 186 F CB -0.572 38.096 39.000 -0.554 0.000 0.958 186 F HN 0.185 nan 8.300 nan 0.000 0.491 187 Q N 0.676 120.501 119.800 0.042 0.000 2.156 187 Q HA -0.256 3.651 4.340 -0.723 0.000 0.211 187 Q C 2.000 177.935 176.000 -0.109 0.000 0.995 187 Q CA 2.472 58.263 55.803 -0.020 0.000 0.877 187 Q CB -0.875 27.847 28.738 -0.025 0.000 0.920 187 Q HN 0.483 nan 8.270 nan 0.000 0.416 188 A N 0.233 122.957 122.820 -0.161 0.000 1.898 188 A HA -0.171 3.716 4.320 -0.723 0.000 0.216 188 A C 1.858 179.279 177.584 -0.272 0.000 1.181 188 A CA 1.627 53.544 52.037 -0.201 0.000 0.620 188 A CB -0.481 18.371 19.000 -0.246 0.000 0.819 188 A HN 0.601 nan 8.150 nan 0.000 0.442 189 E N -1.655 118.302 120.200 -0.405 0.000 2.385 189 E HA -0.037 3.880 4.350 -0.723 0.000 0.194 189 E C 0.829 176.986 176.600 -0.739 0.000 1.013 189 E CA 0.691 56.751 56.400 -0.567 0.000 0.866 189 E CB 0.008 29.295 29.700 -0.689 0.000 0.832 189 E HN 0.737 nan 8.360 nan 0.000 0.500 190 H N -0.577 118.289 119.070 -0.340 0.000 3.440 190 H HA 0.094 4.217 4.556 -0.721 0.000 0.259 190 H C 0.109 175.339 175.328 -0.164 0.000 1.120 190 H CA -0.042 55.822 56.048 -0.308 0.000 1.191 190 H CB 0.587 30.007 29.762 -0.571 0.000 1.537 190 H HN 0.032 nan 8.280 nan 0.000 0.547 191 N N 1.470 120.148 118.700 -0.036 0.000 2.667 191 N HA -0.196 4.110 4.740 -0.723 0.000 0.263 191 N C 0.911 176.447 175.510 0.042 0.000 1.038 191 N CA 0.400 53.447 53.050 -0.005 0.000 0.749 191 N CB -1.541 36.939 38.487 -0.011 0.000 0.892 191 N HN 0.546 nan 8.380 nan 0.000 0.546 192 I N 0.435 121.036 120.570 0.051 0.000 2.315 192 I HA -0.205 3.531 4.170 -0.723 0.000 0.248 192 I C 1.855 177.951 176.117 -0.036 0.000 1.117 192 I CA 0.865 62.200 61.300 0.057 0.000 1.404 192 I CB 0.010 38.069 38.000 0.099 0.000 1.071 192 I HN 0.473 nan 8.210 nan 0.000 0.419 193 L N 0.153 121.297 121.223 -0.131 0.000 2.263 193 L HA -0.210 3.697 4.340 -0.723 0.000 0.216 193 L C 1.731 178.650 176.870 0.081 0.000 1.111 193 L CA 0.857 55.628 54.840 -0.114 0.000 0.773 193 L CB -0.430 41.587 42.059 -0.070 0.000 0.906 193 L HN 0.358 nan 8.230 nan 0.000 0.439 194 M N -1.300 118.375 119.600 0.125 0.000 2.626 194 M HA 0.148 4.194 4.480 -0.723 0.000 0.262 194 M C -0.046 176.407 176.300 0.256 0.000 1.256 194 M CA 0.341 55.773 55.300 0.220 0.000 0.981 194 M CB -0.701 32.016 32.600 0.196 0.000 1.492 194 M HN 0.063 nan 8.290 nan 0.000 0.474 195 H N 0.367 119.510 119.070 0.122 0.000 2.489 195 H HA 0.306 4.430 4.556 -0.719 0.000 0.343 195 H C -2.159 173.259 175.328 0.150 0.000 1.086 195 H CA -1.602 54.468 56.048 0.037 0.000 1.198 195 H CB 2.338 32.099 29.762 -0.002 0.000 1.490 195 H HN -0.103 nan 8.280 nan 0.000 0.504 196 P HA -0.198 nan 4.420 nan 0.000 0.216 196 P C 1.372 178.967 177.300 0.491 0.000 1.157 196 P CA 1.234 64.509 63.100 0.293 0.000 0.880 196 P CB 0.055 31.836 31.700 0.135 0.000 0.791 197 F N -1.741 118.458 119.950 0.413 0.000 2.171 197 F HA -0.189 3.904 4.527 -0.722 0.000 0.300 197 F C 2.570 178.462 175.800 0.154 0.000 1.090 197 F CA 0.944 59.086 58.000 0.237 0.000 1.293 197 F CB -1.762 37.377 39.000 0.232 0.000 1.013 197 F HN 0.169 nan 8.300 nan 0.000 0.486 198 H N 0.551 119.790 119.070 0.282 0.000 2.357 198 H HA -0.119 4.003 4.556 -0.723 0.000 0.301 198 H C 1.921 177.301 175.328 0.087 0.000 1.082 198 H CA 1.865 57.985 56.048 0.120 0.000 1.342 198 H CB -0.011 29.802 29.762 0.086 0.000 1.389 198 H HN 0.321 nan 8.280 nan 0.000 0.511 199 Q N 0.284 120.234 119.800 0.250 0.000 2.096 199 Q HA -0.122 3.785 4.340 -0.723 0.000 0.204 199 Q C 2.803 178.826 176.000 0.038 0.000 0.982 199 Q CA 1.501 57.397 55.803 0.155 0.000 0.850 199 Q CB 0.015 28.869 28.738 0.194 0.000 0.901 199 Q HN 0.427 nan 8.270 nan 0.000 0.422 200 L N -0.125 121.117 121.223 0.031 0.000 2.131 200 L HA -0.139 3.767 4.340 -0.723 0.000 0.210 200 L C 2.338 179.156 176.870 -0.087 0.000 1.092 200 L CA 0.986 55.791 54.840 -0.058 0.000 0.759 200 L CB -0.756 41.209 42.059 -0.157 0.000 0.903 200 L HN 0.375 nan 8.230 nan 0.000 0.435 201 G N -0.319 108.416 108.800 -0.108 0.000 2.433 201 G HA2 -0.273 3.253 3.960 -0.723 0.000 0.216 201 G HA3 -0.273 3.253 3.960 -0.723 0.000 0.216 201 G C 1.666 176.416 174.900 -0.249 0.000 1.186 201 G CA 1.026 46.008 45.100 -0.196 0.000 0.779 201 G HN 0.295 nan 8.290 nan 0.000 0.543 202 V N 0.816 120.535 119.914 -0.324 0.000 2.626 202 V HA 0.139 3.825 4.120 -0.723 0.000 0.252 202 V C 2.884 178.864 176.094 -0.189 0.000 1.067 202 V CA 2.137 64.200 62.300 -0.395 0.000 1.081 202 V CB -0.530 31.011 31.823 -0.471 0.000 0.686 202 V HN 0.431 nan 8.190 nan 0.000 0.468 203 A N 0.740 123.554 122.820 -0.008 0.000 1.877 203 A HA 0.034 3.920 4.320 -0.723 0.000 0.216 203 A C 2.418 180.191 177.584 0.315 0.000 1.186 203 A CA 1.867 54.028 52.037 0.205 0.000 0.620 203 A CB -1.566 17.538 19.000 0.175 0.000 0.822 203 A HN 0.716 nan 8.150 nan 0.000 0.443 204 G N -0.714 108.121 108.800 0.058 0.000 2.418 204 G HA2 -0.100 3.427 3.960 -0.723 0.000 0.217 204 G HA3 -0.100 3.427 3.960 -0.723 0.000 0.217 204 G C 1.517 176.518 174.900 0.169 0.000 1.158 204 G CA 1.302 46.425 45.100 0.039 0.000 0.771 204 G HN 0.316 nan 8.290 nan 0.000 0.545 205 V N 0.079 120.010 119.914 0.029 0.000 2.323 205 V HA -0.023 3.663 4.120 -0.723 0.000 0.244 205 V C 2.425 178.598 176.094 0.131 0.000 1.041 205 V CA 1.319 63.627 62.300 0.013 0.000 1.025 205 V CB -0.630 31.123 31.823 -0.117 0.000 0.656 205 V HN 0.410 nan 8.190 nan 0.000 0.451 206 F N 0.856 120.810 119.950 0.007 0.000 2.046 206 F HA -0.165 3.930 4.527 -0.720 0.000 0.297 206 F C 2.537 178.268 175.800 -0.115 0.000 1.123 206 F CA 1.156 59.133 58.000 -0.038 0.000 1.199 206 F CB -0.821 38.166 39.000 -0.021 0.000 0.972 206 F HN 0.294 nan 8.300 nan 0.000 0.474 207 G N 0.007 108.899 108.800 0.154 0.000 2.529 207 G HA2 -0.290 3.236 3.960 -0.723 0.000 0.219 207 G HA3 -0.290 3.236 3.960 -0.723 0.000 0.219 207 G C 1.779 176.401 174.900 -0.464 0.000 1.177 207 G CA 1.045 45.937 45.100 -0.347 0.000 0.773 207 G HN 0.516 nan 8.290 nan 0.000 0.573 208 G N 1.295 110.124 108.800 0.048 0.000 2.628 208 G HA2 -0.080 3.446 3.960 -0.723 0.000 0.217 208 G HA3 -0.080 3.446 3.960 -0.723 0.000 0.217 208 G C 2.144 177.042 174.900 -0.003 0.000 1.240 208 G CA 2.259 47.420 45.100 0.102 0.000 0.792 208 G HN 0.871 nan 8.290 nan 0.000 0.593 209 A N 0.337 123.160 122.820 0.004 0.000 1.927 209 A HA -0.105 3.782 4.320 -0.723 0.000 0.220 209 A C 2.423 179.963 177.584 -0.073 0.000 1.185 209 A CA 1.875 53.907 52.037 -0.008 0.000 0.639 209 A CB -0.548 18.471 19.000 0.032 0.000 0.820 209 A HN 0.466 nan 8.150 nan 0.000 0.451 210 L N -1.635 119.473 121.223 -0.193 0.000 1.943 210 L HA -0.184 3.723 4.340 -0.723 0.000 0.215 210 L C 2.507 179.269 176.870 -0.179 0.000 1.074 210 L CA 2.235 56.905 54.840 -0.283 0.000 0.759 210 L CB -0.470 41.261 42.059 -0.547 0.000 0.888 210 L HN 0.401 nan 8.230 nan 0.000 0.433 211 F N -0.215 119.672 119.950 -0.106 0.000 2.120 211 F HA -0.288 3.804 4.527 -0.725 0.000 0.300 211 F C 2.955 178.721 175.800 -0.056 0.000 1.095 211 F CA 1.274 59.216 58.000 -0.097 0.000 1.249 211 F CB -1.783 37.130 39.000 -0.146 0.000 0.995 211 F HN 0.352 nan 8.300 nan 0.000 0.480 212 C N 0.355 119.726 119.300 0.119 0.000 2.403 212 C HA -0.153 3.873 4.460 -0.723 0.000 0.277 212 C C 3.037 178.054 174.990 0.045 0.000 1.248 212 C CA 1.298 60.352 59.018 0.061 0.000 1.762 212 C CB -1.511 26.245 27.740 0.027 0.000 2.014 212 C HN 0.464 nan 8.230 nan 0.000 0.486 213 A N -0.266 122.564 122.820 0.017 0.000 1.897 213 A HA 0.002 3.889 4.320 -0.723 0.000 0.215 213 A C 2.240 179.819 177.584 -0.009 0.000 1.181 213 A CA 1.634 53.666 52.037 -0.007 0.000 0.620 213 A CB -0.569 18.414 19.000 -0.029 0.000 0.821 213 A HN 0.549 nan 8.150 nan 0.000 0.443 214 M N -0.953 118.652 119.600 0.009 0.000 2.126 214 M HA -0.174 3.873 4.480 -0.723 0.000 0.259 214 M C 2.111 178.372 176.300 -0.066 0.000 1.073 214 M CA 2.373 57.651 55.300 -0.036 0.000 1.103 214 M CB -1.633 30.957 32.600 -0.017 0.000 1.284 214 M HN 0.704 nan 8.290 nan 0.000 0.420 215 H N -0.315 118.701 119.070 -0.090 0.000 2.287 215 H HA -0.162 3.961 4.556 -0.721 0.000 0.292 215 H C 1.901 177.152 175.328 -0.129 0.000 1.068 215 H CA 3.029 59.004 56.048 -0.122 0.000 1.192 215 H CB -0.944 28.740 29.762 -0.130 0.000 1.360 215 H HN 0.468 nan 8.280 nan 0.000 0.516 216 G N -0.872 107.938 108.800 0.016 0.000 2.740 216 G HA2 -0.445 3.082 3.960 -0.723 0.000 0.224 216 G HA3 -0.445 3.082 3.960 -0.723 0.000 0.224 216 G C 1.980 176.796 174.900 -0.139 0.000 1.156 216 G CA 2.636 47.703 45.100 -0.054 0.000 0.766 216 G HN 0.658 nan 8.290 nan 0.000 0.623 217 S N 0.374 116.002 115.700 -0.120 0.000 2.335 217 S HA -0.005 4.031 4.470 -0.723 0.000 0.217 217 S C 2.284 176.784 174.600 -0.167 0.000 1.032 217 S CA 1.350 59.477 58.200 -0.121 0.000 0.985 217 S CB -0.550 62.603 63.200 -0.079 0.000 0.896 217 S HN 0.106 nan 8.310 nan 0.000 0.445 218 L N 1.863 122.979 121.223 -0.178 0.000 1.991 218 L HA -0.136 3.771 4.340 -0.723 0.000 0.221 218 L C 2.831 179.567 176.870 -0.223 0.000 1.079 218 L CA 1.568 56.308 54.840 -0.166 0.000 0.778 218 L CB -1.354 40.599 42.059 -0.177 0.000 0.893 218 L HN 0.265 nan 8.230 nan 0.000 0.437 219 V N -1.342 118.316 119.914 -0.426 0.000 2.220 219 V HA -0.373 3.314 4.120 -0.723 0.000 0.246 219 V C 2.564 178.451 176.094 -0.345 0.000 1.049 219 V CA 2.408 64.337 62.300 -0.617 0.000 1.003 219 V CB -0.837 30.428 31.823 -0.930 0.000 0.634 219 V HN 0.626 nan 8.190 nan 0.000 0.444 220 T N -0.027 114.371 114.554 -0.261 0.000 2.778 220 T HA -0.192 3.724 4.350 -0.723 0.000 0.269 220 T C 1.933 176.574 174.700 -0.099 0.000 1.050 220 T CA 2.172 64.184 62.100 -0.147 0.000 1.137 220 T CB -0.316 68.482 68.868 -0.116 0.000 0.860 220 T HN 0.747 nan 8.240 nan 0.000 0.468 221 S N 0.361 115.991 115.700 -0.118 0.000 2.470 221 S HA 0.046 4.082 4.470 -0.723 0.000 0.225 221 S C 1.557 176.118 174.600 -0.065 0.000 1.006 221 S CA 0.648 58.785 58.200 -0.104 0.000 0.934 221 S CB -0.149 62.952 63.200 -0.166 0.000 0.778 221 S HN 0.545 nan 8.310 nan 0.000 0.517 222 S N 1.428 117.115 115.700 -0.022 0.000 2.449 222 S HA 0.519 4.555 4.470 -0.723 0.000 0.237 222 S C -0.171 174.513 174.600 0.140 0.000 1.214 222 S CA -0.878 57.361 58.200 0.065 0.000 1.226 222 S CB -0.549 62.731 63.200 0.132 0.000 0.904 222 S HN 0.407 nan 8.310 nan 0.000 0.490 223 L N 1.635 122.912 121.223 0.091 0.000 2.312 223 L HA 0.532 4.438 4.340 -0.723 0.000 0.281 223 L C 0.213 177.141 176.870 0.096 0.000 1.070 223 L CA -1.022 53.893 54.840 0.124 0.000 0.805 223 L CB 1.104 43.214 42.059 0.084 0.000 1.174 223 L HN 0.332 nan 8.230 nan 0.000 0.434 224 I N 3.077 123.711 120.570 0.106 0.000 2.618 224 I HA 0.073 3.809 4.170 -0.723 0.000 0.284 224 I C 0.879 177.036 176.117 0.067 0.000 1.146 224 I CA -0.034 61.310 61.300 0.074 0.000 1.425 224 I CB 0.207 38.247 38.000 0.066 0.000 1.383 224 I HN 0.621 nan 8.210 nan 0.000 0.562 225 R N 5.789 126.320 120.500 0.050 0.000 2.449 225 R HA 0.067 3.973 4.340 -0.723 0.000 0.296 225 R C -0.230 176.098 176.300 0.047 0.000 1.047 225 R CA 0.374 56.502 56.100 0.046 0.000 1.018 225 R CB 0.466 30.786 30.300 0.033 0.000 0.962 225 R HN 0.711 nan 8.270 nan 0.000 0.428 226 E N 1.203 121.436 120.200 0.055 0.000 2.713 226 E HA 0.040 3.956 4.350 -0.723 0.000 0.199 226 E C -0.989 175.645 176.600 0.056 0.000 0.940 226 E CA 0.002 56.433 56.400 0.052 0.000 1.310 226 E CB 1.349 31.085 29.700 0.060 0.000 1.129 226 E HN 0.819 nan 8.360 nan 0.000 0.557 227 T N -2.193 112.396 114.554 0.057 0.000 2.932 227 T HA 0.559 4.475 4.350 -0.723 0.000 0.289 227 T C 0.575 175.295 174.700 0.033 0.000 1.039 227 T CA -0.669 61.465 62.100 0.057 0.000 1.024 227 T CB 1.817 70.736 68.868 0.084 0.000 1.090 227 T HN -0.171 nan 8.240 nan 0.000 0.496 228 T N 1.396 115.962 114.554 0.019 0.000 2.701 228 T HA 0.158 4.075 4.350 -0.723 0.000 0.303 228 T C 1.226 175.932 174.700 0.011 0.000 1.030 228 T CA -0.348 61.756 62.100 0.006 0.000 1.010 228 T CB 0.500 69.361 68.868 -0.011 0.000 1.007 228 T HN 0.879 nan 8.240 nan 0.000 0.532 229 E N 0.639 120.842 120.200 0.005 0.000 2.208 229 E HA -0.064 3.853 4.350 -0.723 0.000 0.193 229 E C 1.255 177.858 176.600 0.005 0.000 0.988 229 E CA 0.839 57.242 56.400 0.006 0.000 0.828 229 E CB -0.134 29.568 29.700 0.003 0.000 0.763 229 E HN 0.742 nan 8.360 nan 0.000 0.478 230 T N -1.357 113.196 114.554 -0.002 0.000 3.393 230 T HA 0.357 4.274 4.350 -0.723 0.000 0.255 230 T C -0.231 174.460 174.700 -0.015 0.000 1.008 230 T CA -0.688 61.408 62.100 -0.005 0.000 1.053 230 T CB -0.040 68.822 68.868 -0.011 0.000 1.120 230 T HN 0.118 nan 8.240 nan 0.000 0.538 231 E N 0.962 121.160 120.200 -0.004 0.000 2.308 231 E HA 0.422 4.339 4.350 -0.723 0.000 0.275 231 E C -0.740 175.892 176.600 0.054 0.000 0.890 231 E CA -0.629 55.761 56.400 -0.017 0.000 0.754 231 E CB 2.092 31.767 29.700 -0.043 0.000 1.207 231 E HN 0.155 nan 8.360 nan 0.000 0.426 232 S N 3.006 118.775 115.700 0.116 0.000 2.673 232 S HA 0.014 4.051 4.470 -0.723 0.000 0.308 232 S C 1.144 175.879 174.600 0.225 0.000 1.246 232 S CA 0.576 58.907 58.200 0.219 0.000 1.077 232 S CB 0.446 63.891 63.200 0.408 0.000 0.814 232 S HN 0.627 nan 8.310 nan 0.000 0.503 233 A N 4.999 127.896 122.820 0.129 0.000 2.186 233 A HA -0.112 3.774 4.320 -0.723 0.000 0.219 233 A C 1.961 179.614 177.584 0.116 0.000 1.159 233 A CA 1.641 53.742 52.037 0.106 0.000 0.680 233 A CB -0.743 18.294 19.000 0.062 0.000 0.787 233 A HN 0.983 nan 8.150 nan 0.000 0.467 234 N N -1.805 116.962 118.700 0.111 0.000 2.250 234 N HA -0.113 4.193 4.740 -0.723 0.000 0.181 234 N C 1.159 176.690 175.510 0.035 0.000 1.017 234 N CA 0.938 54.007 53.050 0.033 0.000 0.866 234 N CB -0.219 38.227 38.487 -0.069 0.000 0.985 234 N HN 0.595 nan 8.380 nan 0.000 0.429 235 Y N 0.869 121.214 120.300 0.076 0.000 2.365 235 Y HA -0.092 4.025 4.550 -0.721 0.000 0.287 235 Y C 2.280 178.235 175.900 0.092 0.000 1.162 235 Y CA 0.797 58.944 58.100 0.078 0.000 1.260 235 Y CB -0.519 37.971 38.460 0.049 0.000 0.976 235 Y HN 0.076 nan 8.280 nan 0.000 0.548 236 G N -1.787 107.143 108.800 0.216 0.000 3.135 236 G HA2 -0.119 3.408 3.960 -0.723 0.000 0.208 236 G HA3 -0.119 3.408 3.960 -0.723 0.000 0.208 236 G C -0.620 174.397 174.900 0.195 0.000 1.212 236 G CA 0.266 45.468 45.100 0.169 0.000 0.928 236 G HN 0.381 nan 8.290 nan 0.000 0.500 237 Y N -0.145 120.191 120.300 0.061 0.000 2.433 237 Y HA 0.545 4.662 4.550 -0.722 0.000 0.337 237 Y C -1.084 174.851 175.900 0.058 0.000 1.026 237 Y CA -1.353 56.780 58.100 0.055 0.000 1.037 237 Y CB 1.601 40.091 38.460 0.050 0.000 1.245 237 Y HN -0.219 nan 8.280 nan 0.000 0.443 238 K N 6.031 126.034 120.400 -0.661 0.000 2.292 238 K HA 0.257 4.143 4.320 -0.723 0.000 0.257 238 K C -1.263 175.083 176.600 -0.422 0.000 0.940 238 K CA -0.841 55.245 56.287 -0.335 0.000 0.811 238 K CB 1.572 33.957 32.500 -0.192 0.000 1.120 238 K HN 0.687 nan 8.250 nan 0.000 0.428 239 F N 1.926 121.791 119.950 -0.142 0.000 2.571 239 F HA 0.231 4.324 4.527 -0.723 0.000 0.390 239 F C 1.092 176.855 175.800 -0.062 0.000 1.043 239 F CA 0.903 58.911 58.000 0.014 0.000 1.164 239 F CB -0.040 39.001 39.000 0.067 0.000 1.049 239 F HN 0.816 nan 8.300 nan 0.000 0.552 240 G N 4.833 113.344 108.800 -0.481 0.000 2.526 240 G HA2 -0.187 3.339 3.960 -0.723 0.000 0.225 240 G HA3 -0.187 3.339 3.960 -0.723 0.000 0.225 240 G C -0.321 174.420 174.900 -0.265 0.000 1.120 240 G CA -0.402 44.429 45.100 -0.447 0.000 0.904 240 G HN 0.748 nan 8.290 nan 0.000 0.498 241 Q N -1.127 118.530 119.800 -0.239 0.000 2.221 241 Q HA 0.552 4.458 4.340 -0.723 0.000 0.242 241 Q C 0.996 176.933 176.000 -0.105 0.000 0.940 241 Q CA -0.529 55.156 55.803 -0.197 0.000 0.896 241 Q CB 1.091 29.677 28.738 -0.254 0.000 1.226 241 Q HN 0.338 nan 8.270 nan 0.000 0.463 242 E N 0.607 120.758 120.200 -0.082 0.000 2.057 242 E HA -0.068 3.848 4.350 -0.723 0.000 0.191 242 E C -0.369 176.213 176.600 -0.031 0.000 0.959 242 E CA 0.746 57.113 56.400 -0.055 0.000 0.828 242 E CB 0.244 29.913 29.700 -0.053 0.000 0.800 242 E HN 0.502 nan 8.360 nan 0.000 0.460 243 E N 0.735 120.919 120.200 -0.025 0.000 2.322 243 E HA 0.289 4.206 4.350 -0.723 0.000 0.257 243 E C -0.047 176.564 176.600 0.019 0.000 1.155 243 E CA -0.677 55.716 56.400 -0.012 0.000 0.936 243 E CB 0.198 29.888 29.700 -0.017 0.000 1.130 243 E HN -0.154 nan 8.360 nan 0.000 0.465 244 E N -0.640 119.565 120.200 0.009 0.000 2.392 244 E HA 0.099 4.015 4.350 -0.723 0.000 0.256 244 E C 0.140 176.795 176.600 0.092 0.000 1.145 244 E CA 0.191 56.611 56.400 0.033 0.000 0.929 244 E CB 0.907 30.545 29.700 -0.104 0.000 0.998 244 E HN 0.489 nan 8.360 nan 0.000 0.442 245 T N 1.990 116.669 114.554 0.208 0.000 3.054 245 T HA 0.195 4.112 4.350 -0.723 0.000 0.255 245 T C -0.979 173.885 174.700 0.274 0.000 1.035 245 T CA 0.044 62.305 62.100 0.268 0.000 0.941 245 T CB -0.323 68.799 68.868 0.424 0.000 1.026 245 T HN 0.405 nan 8.240 nan 0.000 0.533 246 Y N -1.035 119.308 120.300 0.072 0.000 2.562 246 Y HA 0.640 4.757 4.550 -0.722 0.000 0.345 246 Y C -0.734 175.194 175.900 0.047 0.000 1.045 246 Y CA -1.623 56.505 58.100 0.047 0.000 1.028 246 Y CB 0.657 39.134 38.460 0.027 0.000 1.297 246 Y HN -0.326 nan 8.280 nan 0.000 0.463 247 N N 3.496 122.221 118.700 0.042 0.000 2.807 247 N HA 0.089 4.395 4.740 -0.723 0.000 0.259 247 N C 0.676 176.187 175.510 0.002 0.000 1.149 247 N CA 0.083 53.114 53.050 -0.032 0.000 1.042 247 N CB 0.345 38.857 38.487 0.042 0.000 1.367 247 N HN 1.021 nan 8.380 nan 0.000 0.516 248 I N 2.467 122.898 120.570 -0.231 0.000 2.800 248 I HA -0.211 3.526 4.170 -0.723 0.000 0.266 248 I C 0.839 177.030 176.117 0.123 0.000 1.249 248 I CA 0.898 62.194 61.300 -0.007 0.000 1.458 248 I CB 0.480 38.389 38.000 -0.152 0.000 1.093 248 I HN 0.174 nan 8.210 nan 0.000 0.466 249 V N 0.509 120.470 119.914 0.079 0.000 2.992 249 V HA 0.057 3.744 4.120 -0.723 0.000 0.250 249 V C 2.469 178.649 176.094 0.143 0.000 1.090 249 V CA 1.198 63.574 62.300 0.126 0.000 1.101 249 V CB -0.378 31.487 31.823 0.070 0.000 0.743 249 V HN 0.498 nan 8.190 nan 0.000 0.468 250 A N 0.252 123.145 122.820 0.122 0.000 1.975 250 A HA 0.199 4.085 4.320 -0.723 0.000 0.215 250 A C 2.366 180.052 177.584 0.170 0.000 1.170 250 A CA 1.431 53.539 52.037 0.118 0.000 0.656 250 A CB -0.487 18.568 19.000 0.092 0.000 0.821 250 A HN 0.473 nan 8.150 nan 0.000 0.449 251 A N -0.247 122.702 122.820 0.213 0.000 1.845 251 A HA -0.210 3.676 4.320 -0.723 0.000 0.215 251 A C 2.059 179.837 177.584 0.324 0.000 1.195 251 A CA 2.157 54.350 52.037 0.260 0.000 0.616 251 A CB -1.089 18.084 19.000 0.288 0.000 0.832 251 A HN 0.723 nan 8.150 nan 0.000 0.443 252 H N -0.081 119.118 119.070 0.214 0.000 2.422 252 H HA -0.052 4.070 4.556 -0.723 0.000 0.298 252 H C 2.045 177.462 175.328 0.148 0.000 1.098 252 H CA 1.759 57.928 56.048 0.203 0.000 1.315 252 H CB -0.713 29.139 29.762 0.150 0.000 1.382 252 H HN 0.338 nan 8.280 nan 0.000 0.523 253 G N -0.775 108.012 108.800 -0.023 0.000 2.418 253 G HA2 -0.340 3.186 3.960 -0.723 0.000 0.217 253 G HA3 -0.340 3.186 3.960 -0.723 0.000 0.217 253 G C 1.721 176.595 174.900 -0.044 0.000 1.158 253 G CA 0.972 46.007 45.100 -0.108 0.000 0.771 253 G HN 0.588 nan 8.290 nan 0.000 0.545 254 Y N 0.301 120.592 120.300 -0.015 0.000 2.130 254 Y HA 0.058 4.174 4.550 -0.723 0.000 0.287 254 Y C 2.281 178.208 175.900 0.044 0.000 1.124 254 Y CA 1.337 59.448 58.100 0.018 0.000 1.118 254 Y CB -0.597 37.897 38.460 0.057 0.000 0.994 254 Y HN 0.124 nan 8.280 nan 0.000 0.497 255 F N 1.211 121.033 119.950 -0.213 0.000 2.202 255 F HA -0.021 4.073 4.527 -0.722 0.000 0.301 255 F C 2.278 177.899 175.800 -0.298 0.000 1.082 255 F CA 1.577 59.396 58.000 -0.302 0.000 1.313 255 F CB -0.886 38.102 39.000 -0.021 0.000 1.024 255 F HN 0.142 nan 8.300 nan 0.000 0.495 256 G N -0.256 108.313 108.800 -0.386 0.000 2.443 256 G HA2 -0.194 3.333 3.960 -0.723 0.000 0.219 256 G HA3 -0.194 3.333 3.960 -0.723 0.000 0.219 256 G C 1.842 176.506 174.900 -0.392 0.000 1.131 256 G CA 0.368 45.182 45.100 -0.476 0.000 0.775 256 G HN 0.336 nan 8.290 nan 0.000 0.547 257 R N -0.967 119.322 120.500 -0.352 0.000 2.210 257 R HA 0.221 4.128 4.340 -0.723 0.000 0.203 257 R C 2.209 178.336 176.300 -0.288 0.000 1.010 257 R CA -0.047 55.900 56.100 -0.256 0.000 1.008 257 R CB -0.213 29.975 30.300 -0.186 0.000 0.923 257 R HN 0.292 nan 8.270 nan 0.000 0.469 258 L N 0.819 121.775 121.223 -0.445 0.000 2.005 258 L HA -0.136 3.771 4.340 -0.723 0.000 0.207 258 L C 1.667 178.360 176.870 -0.295 0.000 1.072 258 L CA 1.850 56.458 54.840 -0.386 0.000 0.744 258 L CB -0.088 41.701 42.059 -0.450 0.000 0.895 258 L HN 0.035 nan 8.230 nan 0.000 0.433 259 I N -1.985 118.326 120.570 -0.432 0.000 4.056 259 I HA 0.183 3.920 4.170 -0.723 0.000 0.232 259 I C -0.084 175.950 176.117 -0.138 0.000 1.031 259 I CA 0.640 61.733 61.300 -0.345 0.000 1.571 259 I CB -0.797 36.833 38.000 -0.616 0.000 1.470 259 I HN 0.197 nan 8.210 nan 0.000 0.463 260 F N -0.697 119.066 119.950 -0.313 0.000 2.689 260 F HA 0.304 4.398 4.527 -0.722 0.000 0.314 260 F C 0.585 176.243 175.800 -0.236 0.000 1.068 260 F CA -1.041 56.832 58.000 -0.212 0.000 1.023 260 F CB 0.332 39.272 39.000 -0.099 0.000 1.264 260 F HN 0.175 nan 8.300 nan 0.000 0.474 261 Q N 1.494 121.305 119.800 0.019 0.000 2.066 261 Q HA -0.279 3.628 4.340 -0.723 0.000 0.216 261 Q C 1.118 177.020 176.000 -0.164 0.000 1.035 261 Q CA 3.449 59.146 55.803 -0.177 0.000 0.897 261 Q CB -0.393 28.123 28.738 -0.371 0.000 1.010 261 Q HN 0.855 nan 8.270 nan 0.000 0.416 262 Y N -1.136 119.324 120.300 0.266 0.000 2.651 262 Y HA -0.007 4.110 4.550 -0.723 0.000 0.296 262 Y C 1.611 177.502 175.900 -0.014 0.000 1.150 262 Y CA 0.547 58.761 58.100 0.190 0.000 1.348 262 Y CB -0.027 38.595 38.460 0.271 0.000 0.983 262 Y HN 0.198 nan 8.280 nan 0.000 0.555 263 A N -0.818 121.818 122.820 -0.307 0.000 2.532 263 A HA 0.380 4.267 4.320 -0.723 0.000 0.273 263 A C 0.564 177.821 177.584 -0.545 0.000 1.342 263 A CA 0.122 51.763 52.037 -0.660 0.000 0.929 263 A CB -0.115 17.982 19.000 -1.506 0.000 1.051 263 A HN 0.112 nan 8.150 nan 0.000 0.521 264 S N -0.957 114.572 115.700 -0.284 0.000 2.540 264 S HA 0.688 4.725 4.470 -0.723 0.000 0.275 264 S C -0.867 173.792 174.600 0.097 0.000 1.123 264 S CA -0.531 57.645 58.200 -0.040 0.000 0.907 264 S CB 0.660 63.889 63.200 0.049 0.000 1.081 264 S HN 0.255 nan 8.310 nan 0.000 0.476 265 F N 3.208 123.252 119.950 0.157 0.000 2.429 265 F HA 0.260 4.353 4.527 -0.723 0.000 0.348 265 F C 1.527 177.242 175.800 -0.142 0.000 1.109 265 F CA -0.158 57.840 58.000 -0.003 0.000 1.232 265 F CB 1.066 40.082 39.000 0.027 0.000 1.157 265 F HN 0.875 nan 8.300 nan 0.000 0.564 266 N N -0.422 118.258 118.700 -0.034 0.000 2.129 266 N HA -0.011 4.296 4.740 -0.723 0.000 0.222 266 N C -0.565 174.916 175.510 -0.048 0.000 1.303 266 N CA -0.265 52.651 53.050 -0.222 0.000 0.897 266 N CB 0.156 38.345 38.487 -0.497 0.000 1.093 266 N HN 0.275 nan 8.380 nan 0.000 0.501 267 N N 0.949 119.631 118.700 -0.031 0.000 2.527 267 N HA 0.115 4.422 4.740 -0.723 0.000 0.236 267 N C 0.302 175.781 175.510 -0.052 0.000 0.999 267 N CA 0.036 53.055 53.050 -0.051 0.000 0.935 267 N CB 1.468 39.909 38.487 -0.077 0.000 1.132 267 N HN 0.182 nan 8.380 nan 0.000 0.511 268 S N 3.715 119.430 115.700 0.025 0.000 2.402 268 S HA -0.107 3.930 4.470 -0.723 0.000 0.233 268 S C 1.651 176.285 174.600 0.056 0.000 1.030 268 S CA 1.310 59.573 58.200 0.106 0.000 1.003 268 S CB 0.116 63.356 63.200 0.067 0.000 0.813 268 S HN 0.637 nan 8.310 nan 0.000 0.477 269 R N 0.221 120.706 120.500 -0.026 0.000 2.073 269 R HA 0.070 3.976 4.340 -0.723 0.000 0.229 269 R C 2.595 178.897 176.300 0.002 0.000 1.120 269 R CA 1.529 57.621 56.100 -0.013 0.000 0.967 269 R CB -0.519 29.766 30.300 -0.025 0.000 0.862 269 R HN 0.345 nan 8.270 nan 0.000 0.436 270 S N 1.371 116.989 115.700 -0.135 0.000 2.428 270 S HA -0.028 4.008 4.470 -0.723 0.000 0.230 270 S C 1.823 176.061 174.600 -0.603 0.000 1.014 270 S CA 0.529 58.564 58.200 -0.275 0.000 0.957 270 S CB -0.070 62.882 63.200 -0.413 0.000 0.784 270 S HN 0.257 nan 8.310 nan 0.000 0.499 271 L N 0.887 121.739 121.223 -0.618 0.000 1.988 271 L HA -0.146 3.760 4.340 -0.723 0.000 0.207 271 L C 2.152 179.014 176.870 -0.012 0.000 1.071 271 L CA 1.837 56.410 54.840 -0.444 0.000 0.744 271 L CB -0.479 41.616 42.059 0.061 0.000 0.893 271 L HN 0.300 nan 8.230 nan 0.000 0.433 272 H N -1.377 117.669 119.070 -0.040 0.000 2.489 272 H HA -0.201 3.921 4.556 -0.723 0.000 0.293 272 H C 1.547 176.909 175.328 0.056 0.000 1.066 272 H CA 1.765 57.805 56.048 -0.012 0.000 1.305 272 H CB -0.282 29.477 29.762 -0.006 0.000 1.386 272 H HN 0.415 nan 8.280 nan 0.000 0.551 273 F N 0.089 120.087 119.950 0.081 0.000 2.128 273 F HA -0.135 3.959 4.527 -0.723 0.000 0.295 273 F C 2.142 178.008 175.800 0.111 0.000 1.100 273 F CA 0.754 58.797 58.000 0.072 0.000 1.260 273 F CB -0.833 38.195 39.000 0.047 0.000 1.009 273 F HN 0.121 nan 8.300 nan 0.000 0.476 274 F N 0.680 120.475 119.950 -0.259 0.000 2.095 274 F HA -0.209 3.887 4.527 -0.718 0.000 0.298 274 F C 1.998 177.664 175.800 -0.224 0.000 1.104 274 F CA 1.628 59.475 58.000 -0.255 0.000 1.232 274 F CB -0.903 38.135 39.000 0.062 0.000 0.987 274 F HN 0.039 nan 8.300 nan 0.000 0.475 275 L N 0.104 121.246 121.223 -0.136 0.000 2.129 275 L HA -0.183 3.723 4.340 -0.723 0.000 0.212 275 L C 2.430 179.178 176.870 -0.203 0.000 1.087 275 L CA 2.027 56.735 54.840 -0.221 0.000 0.757 275 L CB -1.270 40.642 42.059 -0.244 0.000 0.896 275 L HN 0.295 nan 8.230 nan 0.000 0.434 276 A N -1.877 120.824 122.820 -0.198 0.000 1.901 276 A HA 0.206 4.092 4.320 -0.723 0.000 0.210 276 A C 2.398 179.829 177.584 -0.256 0.000 1.208 276 A CA 0.861 52.799 52.037 -0.165 0.000 0.644 276 A CB -0.860 18.097 19.000 -0.071 0.000 0.863 276 A HN 0.345 nan 8.150 nan 0.000 0.454 277 A N -0.511 122.051 122.820 -0.430 0.000 1.873 277 A HA -0.238 3.648 4.320 -0.723 0.000 0.218 277 A C 2.092 179.502 177.584 -0.290 0.000 1.193 277 A CA 1.589 53.348 52.037 -0.463 0.000 0.629 277 A CB -1.146 17.334 19.000 -0.866 0.000 0.826 277 A HN 0.813 nan 8.150 nan 0.000 0.447 278 W N 1.620 122.620 121.300 -0.500 0.000 2.289 278 W HA -0.189 4.037 4.660 -0.722 0.000 0.328 278 W C -0.712 175.689 176.519 -0.197 0.000 1.241 278 W CA 3.011 60.145 57.345 -0.352 0.000 1.221 278 W CB -1.482 27.694 29.460 -0.473 0.000 1.175 278 W HN 0.323 nan 8.180 nan 0.000 0.457 279 P HA -0.198 nan 4.420 nan 0.000 0.214 279 P C 1.900 179.055 177.300 -0.241 0.000 1.163 279 P CA 2.278 65.352 63.100 -0.044 0.000 0.889 279 P CB -0.462 31.251 31.700 0.021 0.000 0.790 280 V N 0.358 120.076 119.914 -0.328 0.000 2.282 280 V HA -0.215 3.471 4.120 -0.723 0.000 0.249 280 V C 2.925 178.618 176.094 -0.668 0.000 1.057 280 V CA 1.945 63.883 62.300 -0.603 0.000 1.032 280 V CB -1.224 30.160 31.823 -0.731 0.000 0.645 280 V HN -0.056 nan 8.190 nan 0.000 0.447 281 V N 0.675 120.356 119.914 -0.389 0.000 2.358 281 V HA -0.163 3.523 4.120 -0.723 0.000 0.246 281 V C 2.608 178.653 176.094 -0.081 0.000 1.047 281 V CA 2.143 64.382 62.300 -0.101 0.000 1.035 281 V CB -1.352 30.441 31.823 -0.050 0.000 0.658 281 V HN 0.616 nan 8.190 nan 0.000 0.452 282 G N -0.357 108.310 108.800 -0.221 0.000 2.418 282 G HA2 -0.194 3.333 3.960 -0.723 0.000 0.217 282 G HA3 -0.194 3.333 3.960 -0.723 0.000 0.217 282 G C 1.655 176.504 174.900 -0.084 0.000 1.158 282 G CA 1.173 46.179 45.100 -0.157 0.000 0.771 282 G HN 0.384 nan 8.290 nan 0.000 0.545 283 V N -0.546 119.273 119.914 -0.158 0.000 2.515 283 V HA -0.086 3.601 4.120 -0.723 0.000 0.250 283 V C 2.474 178.530 176.094 -0.064 0.000 1.058 283 V CA 0.978 63.196 62.300 -0.137 0.000 1.064 283 V CB -0.448 31.260 31.823 -0.192 0.000 0.675 283 V HN 0.467 nan 8.190 nan 0.000 0.461 284 W N -0.199 120.963 121.300 -0.231 0.000 2.338 284 W HA -0.123 4.095 4.660 -0.736 0.000 0.304 284 W C 2.359 178.639 176.519 -0.398 0.000 1.212 284 W CA 1.102 58.250 57.345 -0.327 0.000 1.264 284 W CB -1.075 28.116 29.460 -0.448 0.000 1.142 284 W HN 0.302 nan 8.180 nan 0.000 0.512 285 F N -0.227 119.670 119.950 -0.088 0.000 2.186 285 F HA -0.176 3.920 4.527 -0.719 0.000 0.299 285 F C 2.661 178.319 175.800 -0.237 0.000 1.090 285 F CA 1.892 59.656 58.000 -0.392 0.000 1.307 285 F CB -1.403 37.304 39.000 -0.487 0.000 1.019 285 F HN -0.285 nan 8.300 nan 0.000 0.489 286 T N -0.597 113.987 114.554 0.049 0.000 2.746 286 T HA -0.156 3.760 4.350 -0.723 0.000 0.267 286 T C 2.190 176.912 174.700 0.037 0.000 1.039 286 T CA 1.314 63.427 62.100 0.021 0.000 1.142 286 T CB -0.387 68.430 68.868 -0.084 0.000 0.866 286 T HN 0.241 nan 8.240 nan 0.000 0.444 287 A N 0.584 123.421 122.820 0.027 0.000 1.969 287 A HA 0.120 4.007 4.320 -0.723 0.000 0.218 287 A C 2.187 179.828 177.584 0.094 0.000 1.169 287 A CA 1.060 53.127 52.037 0.050 0.000 0.635 287 A CB -0.600 18.441 19.000 0.067 0.000 0.810 287 A HN 0.566 nan 8.150 nan 0.000 0.445 288 L N -0.831 120.449 121.223 0.095 0.000 2.291 288 L HA -0.004 3.902 4.340 -0.723 0.000 0.214 288 L C 2.667 179.779 176.870 0.402 0.000 1.120 288 L CA 0.610 55.569 54.840 0.198 0.000 0.799 288 L CB -0.492 41.627 42.059 0.100 0.000 0.925 288 L HN 0.467 nan 8.230 nan 0.000 0.446 289 G N 0.522 109.552 108.800 0.383 0.000 2.414 289 G HA2 -0.186 3.341 3.960 -0.723 0.000 0.215 289 G HA3 -0.186 3.341 3.960 -0.723 0.000 0.215 289 G C 1.478 176.419 174.900 0.068 0.000 1.188 289 G CA 0.313 45.561 45.100 0.246 0.000 0.783 289 G HN 0.120 nan 8.290 nan 0.000 0.537 290 I N 1.626 122.233 120.570 0.063 0.000 2.361 290 I HA -0.088 3.649 4.170 -0.723 0.000 0.251 290 I C 2.709 178.931 176.117 0.174 0.000 1.133 290 I CA 1.103 62.434 61.300 0.051 0.000 1.413 290 I CB -0.976 36.978 38.000 -0.075 0.000 1.073 290 I HN 0.087 nan 8.210 nan 0.000 0.424 291 S N -0.169 115.644 115.700 0.189 0.000 2.461 291 S HA -0.076 3.960 4.470 -0.723 0.000 0.228 291 S C 2.001 176.784 174.600 0.304 0.000 1.005 291 S CA 1.091 59.437 58.200 0.242 0.000 0.942 291 S CB 0.001 63.343 63.200 0.237 0.000 0.776 291 S HN 0.456 nan 8.310 nan 0.000 0.514 292 T N 1.581 116.290 114.554 0.258 0.000 2.939 292 T HA 0.214 4.130 4.350 -0.723 0.000 0.254 292 T C 1.443 176.246 174.700 0.171 0.000 1.041 292 T CA 0.610 62.870 62.100 0.267 0.000 1.142 292 T CB -0.135 68.846 68.868 0.187 0.000 0.874 292 T HN 0.286 nan 8.240 nan 0.000 0.452 293 M N 1.010 120.624 119.600 0.023 0.000 2.682 293 M HA 0.213 4.260 4.480 -0.723 0.000 0.235 293 M C 1.923 178.119 176.300 -0.173 0.000 1.114 293 M CA 0.037 55.225 55.300 -0.187 0.000 1.053 293 M CB 0.050 32.409 32.600 -0.401 0.000 1.599 293 M HN 0.166 nan 8.290 nan 0.000 0.520 294 A N -0.773 122.049 122.820 0.003 0.000 2.218 294 A HA 0.120 4.006 4.320 -0.723 0.000 0.209 294 A C 0.931 178.112 177.584 -0.671 0.000 1.168 294 A CA 0.541 52.457 52.037 -0.202 0.000 0.804 294 A CB -0.326 18.512 19.000 -0.269 0.000 0.834 294 A HN 0.511 nan 8.150 nan 0.000 0.482 295 F N -0.351 119.624 119.950 0.042 0.000 2.764 295 F HA 0.246 4.339 4.527 -0.724 0.000 0.310 295 F C 0.370 176.187 175.800 0.028 0.000 1.124 295 F CA -0.614 57.401 58.000 0.025 0.000 1.252 295 F CB 0.239 39.254 39.000 0.024 0.000 1.010 295 F HN 0.129 nan 8.300 nan 0.000 0.518 296 N N 1.190 119.967 118.700 0.128 0.000 2.747 296 N HA -0.200 4.107 4.740 -0.723 0.000 0.249 296 N C -0.596 174.974 175.510 0.099 0.000 1.107 296 N CA 0.392 53.525 53.050 0.140 0.000 0.707 296 N CB -1.337 37.216 38.487 0.110 0.000 1.054 296 N HN 0.253 nan 8.380 nan 0.000 0.555 297 L N 1.263 122.537 121.223 0.085 0.000 2.314 297 L HA 0.355 4.262 4.340 -0.723 0.000 0.275 297 L C 0.261 177.156 176.870 0.041 0.000 1.068 297 L CA -0.593 54.270 54.840 0.038 0.000 0.894 297 L CB 0.221 42.303 42.059 0.038 0.000 1.275 297 L HN 0.044 nan 8.230 nan 0.000 0.432 298 N N 2.194 120.912 118.700 0.029 0.000 2.431 298 N HA 0.397 4.704 4.740 -0.723 0.000 0.289 298 N C 0.348 175.855 175.510 -0.004 0.000 1.277 298 N CA -0.130 52.962 53.050 0.069 0.000 0.972 298 N CB 0.183 38.713 38.487 0.073 0.000 1.143 298 N HN 0.551 nan 8.380 nan 0.000 0.578 299 G N -0.504 108.308 108.800 0.020 0.000 2.651 299 G HA2 0.326 3.853 3.960 -0.723 0.000 0.260 299 G HA3 0.326 3.853 3.960 -0.723 0.000 0.260 299 G C -0.515 174.207 174.900 -0.296 0.000 1.216 299 G CA -0.531 44.477 45.100 -0.154 0.000 0.913 299 G HN 0.313 nan 8.290 nan 0.000 0.535 300 F N 0.225 120.019 119.950 -0.260 0.000 2.608 300 F HA 0.050 4.144 4.527 -0.722 0.000 0.380 300 F C 1.158 176.591 175.800 -0.611 0.000 1.083 300 F CA 0.025 57.702 58.000 -0.538 0.000 1.266 300 F CB 0.574 39.131 39.000 -0.740 0.000 1.076 300 F HN 0.270 nan 8.300 nan 0.000 0.574 301 N N 4.694 123.130 118.700 -0.441 0.000 2.817 301 N HA 0.157 4.463 4.740 -0.723 0.000 0.234 301 N C -0.686 174.651 175.510 -0.288 0.000 1.066 301 N CA -0.313 52.567 53.050 -0.284 0.000 0.926 301 N CB -0.121 38.273 38.487 -0.156 0.000 1.176 301 N HN 0.474 nan 8.380 nan 0.000 0.506 302 F N 0.680 120.683 119.950 0.088 0.000 2.798 302 F HA 0.284 4.377 4.527 -0.722 0.000 0.291 302 F C 0.673 176.513 175.800 0.067 0.000 1.174 302 F CA -0.779 57.261 58.000 0.067 0.000 1.392 302 F CB 0.018 39.051 39.000 0.055 0.000 0.966 302 F HN 0.125 nan 8.300 nan 0.000 0.509 303 N N 1.448 120.241 118.700 0.155 0.000 2.431 303 N HA -0.002 4.305 4.740 -0.723 0.000 0.265 303 N C 0.131 175.750 175.510 0.182 0.000 1.184 303 N CA 0.438 53.561 53.050 0.122 0.000 0.943 303 N CB -0.177 38.288 38.487 -0.036 0.000 1.080 303 N HN 0.545 nan 8.380 nan 0.000 0.477 304 H N -0.524 118.582 119.070 0.060 0.000 2.886 304 H HA -0.154 3.968 4.556 -0.722 0.000 0.294 304 H C 0.487 175.844 175.328 0.048 0.000 1.246 304 H CA 0.148 56.218 56.048 0.038 0.000 1.142 304 H CB -1.147 28.630 29.762 0.025 0.000 1.358 304 H HN 0.462 nan 8.280 nan 0.000 0.406 305 S N 0.008 115.814 115.700 0.176 0.000 2.325 305 S HA -0.018 4.019 4.470 -0.723 0.000 0.214 305 S C 1.279 175.919 174.600 0.066 0.000 1.031 305 S CA 0.619 58.897 58.200 0.130 0.000 0.972 305 S CB 0.274 63.563 63.200 0.149 0.000 0.908 305 S HN 0.319 nan 8.310 nan 0.000 0.453 306 V N 5.124 125.057 119.914 0.032 0.000 2.421 306 V HA 0.376 4.062 4.120 -0.723 0.000 0.271 306 V C -0.441 175.643 176.094 -0.016 0.000 1.031 306 V CA -0.167 62.130 62.300 -0.004 0.000 1.032 306 V CB -0.778 31.029 31.823 -0.027 0.000 1.009 306 V HN 0.381 nan 8.190 nan 0.000 0.477 307 I N 4.499 125.061 120.570 -0.014 0.000 2.785 307 I HA 0.694 4.430 4.170 -0.723 0.000 0.302 307 I C -0.277 175.824 176.117 -0.027 0.000 1.069 307 I CA -0.946 60.337 61.300 -0.028 0.000 1.045 307 I CB 2.100 40.092 38.000 -0.014 0.000 1.236 307 I HN 0.622 nan 8.210 nan 0.000 0.429 308 D N 4.576 124.956 120.400 -0.034 0.000 2.440 308 D HA 0.233 4.439 4.640 -0.723 0.000 0.269 308 D C 1.204 177.491 176.300 -0.021 0.000 1.249 308 D CA 0.117 54.100 54.000 -0.029 0.000 1.055 308 D CB 1.155 41.934 40.800 -0.035 0.000 1.104 308 D HN 0.732 nan 8.370 nan 0.000 0.561 309 A N -0.422 122.387 122.820 -0.019 0.000 2.024 309 A HA -0.198 3.689 4.320 -0.723 0.000 0.220 309 A C 2.075 179.651 177.584 -0.013 0.000 1.164 309 A CA 2.049 54.078 52.037 -0.014 0.000 0.643 309 A CB -0.695 18.296 19.000 -0.014 0.000 0.806 309 A HN 0.659 nan 8.150 nan 0.000 0.451 310 K N -2.355 118.036 120.400 -0.016 0.000 2.308 310 K HA 0.241 4.128 4.320 -0.723 0.000 0.197 310 K C 1.072 177.665 176.600 -0.013 0.000 1.049 310 K CA 0.966 57.244 56.287 -0.014 0.000 0.991 310 K CB 0.129 32.619 32.500 -0.016 0.000 0.836 310 K HN 0.589 nan 8.250 nan 0.000 0.500 311 G N 0.653 109.443 108.800 -0.016 0.000 2.260 311 G HA2 -0.171 3.356 3.960 -0.723 0.000 0.179 311 G HA3 -0.171 3.356 3.960 -0.723 0.000 0.179 311 G C -0.513 174.371 174.900 -0.027 0.000 1.002 311 G CA -0.492 44.599 45.100 -0.014 0.000 0.677 311 G HN 0.209 nan 8.290 nan 0.000 0.486 312 N N 0.505 119.183 118.700 -0.037 0.000 2.374 312 N HA 0.267 4.573 4.740 -0.723 0.000 0.241 312 N C 0.410 175.871 175.510 -0.082 0.000 1.262 312 N CA 0.464 53.479 53.050 -0.057 0.000 0.880 312 N CB 1.368 39.822 38.487 -0.055 0.000 1.105 312 N HN 0.141 nan 8.380 nan 0.000 0.438 313 V N 3.359 123.191 119.914 -0.136 0.000 2.385 313 V HA 0.195 3.881 4.120 -0.723 0.000 0.269 313 V C 0.472 176.462 176.094 -0.173 0.000 1.043 313 V CA -0.530 61.646 62.300 -0.207 0.000 0.906 313 V CB 0.726 32.266 31.823 -0.472 0.000 0.995 313 V HN 0.397 nan 8.190 nan 0.000 0.467 314 I N 5.015 125.510 120.570 -0.125 0.000 2.297 314 I HA 0.326 4.062 4.170 -0.723 0.000 0.291 314 I C 0.432 176.484 176.117 -0.108 0.000 1.033 314 I CA -0.523 60.713 61.300 -0.107 0.000 1.253 314 I CB 0.882 38.834 38.000 -0.079 0.000 1.396 314 I HN 0.554 nan 8.210 nan 0.000 0.476 315 N N 4.717 123.342 118.700 -0.124 0.000 2.453 315 N HA 0.254 4.560 4.740 -0.723 0.000 0.253 315 N C 0.413 175.842 175.510 -0.136 0.000 1.252 315 N CA 0.198 53.180 53.050 -0.113 0.000 0.917 315 N CB 0.957 39.365 38.487 -0.131 0.000 1.117 315 N HN 0.643 nan 8.380 nan 0.000 0.442 316 T N -3.426 111.070 114.554 -0.097 0.000 2.858 316 T HA 0.337 4.254 4.350 -0.723 0.000 0.285 316 T C 0.784 175.426 174.700 -0.096 0.000 1.052 316 T CA -0.799 61.234 62.100 -0.111 0.000 1.009 316 T CB 0.605 69.470 68.868 -0.005 0.000 1.241 316 T HN 0.528 nan 8.240 nan 0.000 0.542 317 W N 0.193 121.505 121.300 0.020 0.000 2.421 317 W HA 0.138 4.365 4.660 -0.722 0.000 0.270 317 W C 2.638 179.189 176.519 0.054 0.000 1.233 317 W CA 0.566 57.929 57.345 0.030 0.000 1.226 317 W CB -0.372 29.103 29.460 0.024 0.000 1.121 317 W HN 0.908 nan 8.180 nan 0.000 0.579 318 A N 0.039 123.017 122.820 0.264 0.000 1.972 318 A HA -0.208 3.678 4.320 -0.723 0.000 0.219 318 A C 1.746 179.441 177.584 0.184 0.000 1.169 318 A CA 1.959 54.140 52.037 0.239 0.000 0.635 318 A CB -0.599 18.567 19.000 0.276 0.000 0.810 318 A HN 0.214 nan 8.150 nan 0.000 0.446 319 D N -0.006 120.478 120.400 0.141 0.000 2.103 319 D HA -0.083 4.123 4.640 -0.723 0.000 0.199 319 D C 1.820 178.177 176.300 0.095 0.000 0.978 319 D CA 0.934 55.002 54.000 0.113 0.000 0.829 319 D CB -0.200 40.650 40.800 0.084 0.000 0.981 319 D HN 0.286 nan 8.370 nan 0.000 0.464 320 I N 1.635 122.262 120.570 0.094 0.000 2.423 320 I HA -0.204 3.532 4.170 -0.723 0.000 0.254 320 I C 2.444 178.644 176.117 0.140 0.000 1.151 320 I CA 0.777 62.146 61.300 0.115 0.000 1.421 320 I CB -0.856 37.257 38.000 0.188 0.000 1.079 320 I HN 0.058 nan 8.210 nan 0.000 0.431 321 I N 0.411 121.076 120.570 0.158 0.000 2.439 321 I HA -0.253 3.484 4.170 -0.723 0.000 0.251 321 I C 2.185 178.347 176.117 0.076 0.000 1.139 321 I CA 0.941 62.314 61.300 0.122 0.000 1.438 321 I CB -0.383 37.696 38.000 0.133 0.000 1.085 321 I HN 0.227 nan 8.210 nan 0.000 0.427 322 N N 0.871 119.616 118.700 0.073 0.000 2.188 322 N HA -0.137 4.169 4.740 -0.723 0.000 0.184 322 N C 1.959 177.484 175.510 0.026 0.000 1.018 322 N CA 1.082 54.156 53.050 0.039 0.000 0.858 322 N CB 0.107 38.619 38.487 0.041 0.000 0.989 322 N HN 0.056 nan 8.380 nan 0.000 0.426 323 R N 0.506 121.030 120.500 0.040 0.000 2.070 323 R HA 0.015 3.921 4.340 -0.723 0.000 0.233 323 R C 2.096 178.408 176.300 0.021 0.000 1.137 323 R CA 1.285 57.403 56.100 0.029 0.000 0.945 323 R CB -1.376 28.945 30.300 0.036 0.000 0.845 323 R HN 0.290 nan 8.270 nan 0.000 0.430 324 A N 2.020 124.859 122.820 0.031 0.000 1.986 324 A HA -0.202 3.685 4.320 -0.723 0.000 0.220 324 A C 1.908 179.492 177.584 0.000 0.000 1.171 324 A CA 1.716 53.766 52.037 0.021 0.000 0.640 324 A CB -0.456 18.564 19.000 0.033 0.000 0.811 324 A HN 0.302 nan 8.150 nan 0.000 0.451 325 N N 0.004 118.701 118.700 -0.006 0.000 2.142 325 N HA -0.049 4.257 4.740 -0.723 0.000 0.186 325 N C 1.694 177.175 175.510 -0.048 0.000 1.023 325 N CA 1.195 54.223 53.050 -0.036 0.000 0.852 325 N CB -0.452 38.011 38.487 -0.041 0.000 0.998 325 N HN 0.513 nan 8.380 nan 0.000 0.424 326 L N 0.522 121.727 121.223 -0.031 0.000 2.042 326 L HA -0.120 3.787 4.340 -0.723 0.000 0.210 326 L C 2.448 179.303 176.870 -0.024 0.000 1.076 326 L CA 1.398 56.219 54.840 -0.031 0.000 0.749 326 L CB -0.958 41.090 42.059 -0.018 0.000 0.893 326 L HN 0.214 nan 8.230 nan 0.000 0.432 327 G N -0.182 108.610 108.800 -0.013 0.000 2.476 327 G HA2 -0.299 3.227 3.960 -0.723 0.000 0.218 327 G HA3 -0.299 3.227 3.960 -0.723 0.000 0.218 327 G C 1.601 176.499 174.900 -0.004 0.000 1.164 327 G CA 0.969 46.066 45.100 -0.005 0.000 0.768 327 G HN 0.234 nan 8.290 nan 0.000 0.560 328 M N -0.008 119.579 119.600 -0.022 0.000 2.099 328 M HA 0.022 4.069 4.480 -0.723 0.000 0.262 328 M C 2.415 178.687 176.300 -0.046 0.000 1.067 328 M CA 1.676 56.954 55.300 -0.035 0.000 1.124 328 M CB -0.376 32.179 32.600 -0.075 0.000 1.353 328 M HN 0.404 nan 8.290 nan 0.000 0.410 329 E N 0.718 120.865 120.200 -0.087 0.000 2.012 329 E HA -0.196 3.721 4.350 -0.723 0.000 0.197 329 E C 1.830 178.504 176.600 0.124 0.000 1.007 329 E CA 1.794 58.149 56.400 -0.075 0.000 0.816 329 E CB -0.034 29.613 29.700 -0.089 0.000 0.762 329 E HN 0.239 nan 8.360 nan 0.000 0.451 330 V N 0.912 120.840 119.914 0.023 0.000 2.688 330 V HA -0.234 3.452 4.120 -0.723 0.000 0.256 330 V C 2.074 178.168 176.094 -0.001 0.000 1.084 330 V CA 1.335 63.629 62.300 -0.011 0.000 1.103 330 V CB -0.266 31.545 31.823 -0.021 0.000 0.688 330 V HN 0.452 nan 8.190 nan 0.000 0.480 331 M N -1.432 118.201 119.600 0.056 0.000 2.421 331 M HA 0.196 4.242 4.480 -0.723 0.000 0.258 331 M C 0.894 177.236 176.300 0.070 0.000 1.122 331 M CA 0.256 55.580 55.300 0.039 0.000 1.078 331 M CB -0.452 32.168 32.600 0.034 0.000 1.380 331 M HN 0.577 nan 8.290 nan 0.000 0.499 332 H N 1.686 120.738 119.070 -0.030 0.000 2.732 332 H HA 0.154 4.276 4.556 -0.723 0.000 0.351 332 H C -0.415 174.940 175.328 0.044 0.000 1.090 332 H CA 0.639 56.691 56.048 0.006 0.000 1.431 332 H CB 0.147 29.916 29.762 0.011 0.000 1.447 332 H HN 0.265 nan 8.280 nan 0.000 0.582 333 E N 1.835 121.965 120.200 -0.116 0.000 2.297 333 E HA -0.281 3.635 4.350 -0.723 0.000 0.228 333 E C 1.023 177.578 176.600 -0.074 0.000 1.213 333 E CA 0.675 56.999 56.400 -0.126 0.000 0.712 333 E CB -1.095 28.502 29.700 -0.172 0.000 1.202 333 E HN 0.766 nan 8.360 nan 0.000 0.376 334 R N 1.018 121.482 120.500 -0.060 0.000 2.234 334 R HA -0.248 3.659 4.340 -0.723 0.000 0.241 334 R C 1.515 177.800 176.300 -0.026 0.000 1.115 334 R CA 2.451 58.524 56.100 -0.044 0.000 0.913 334 R CB -0.413 29.867 30.300 -0.033 0.000 0.911 334 R HN 0.370 nan 8.270 nan 0.000 0.430 335 N N -0.483 118.198 118.700 -0.033 0.000 2.322 335 N HA 0.069 4.375 4.740 -0.723 0.000 0.194 335 N C 0.772 176.243 175.510 -0.064 0.000 1.126 335 N CA 0.659 53.684 53.050 -0.043 0.000 0.845 335 N CB 0.780 39.237 38.487 -0.049 0.000 0.976 335 N HN 0.287 nan 8.380 nan 0.000 0.475 336 A N 0.296 123.077 122.820 -0.066 0.000 2.123 336 A HA 0.021 3.907 4.320 -0.723 0.000 0.214 336 A C 0.148 177.539 177.584 -0.320 0.000 1.152 336 A CA 0.487 52.403 52.037 -0.202 0.000 0.728 336 A CB -0.201 18.624 19.000 -0.292 0.000 0.814 336 A HN 0.226 nan 8.150 nan 0.000 0.464 337 H N -0.766 118.198 119.070 -0.178 0.000 2.473 337 H HA 0.461 4.584 4.556 -0.723 0.000 0.327 337 H C 0.193 175.360 175.328 -0.267 0.000 1.105 337 H CA -0.694 55.238 56.048 -0.194 0.000 1.280 337 H CB 0.918 30.592 29.762 -0.147 0.000 1.450 337 H HN 0.134 nan 8.280 nan 0.000 0.492 338 N N 1.488 119.970 118.700 -0.364 0.000 2.210 338 N HA 0.124 4.431 4.740 -0.723 0.000 0.203 338 N C -0.828 174.208 175.510 -0.791 0.000 1.175 338 N CA 0.178 52.810 53.050 -0.695 0.000 0.894 338 N CB 0.955 38.762 38.487 -1.134 0.000 1.041 338 N HN 0.365 nan 8.380 nan 0.000 0.506 339 F N -0.254 119.724 119.950 0.046 0.000 2.631 339 F HA 0.433 4.526 4.527 -0.723 0.000 0.328 339 F C -1.134 174.687 175.800 0.035 0.000 1.067 339 F CA -1.913 56.106 58.000 0.032 0.000 0.969 339 F CB 0.823 39.836 39.000 0.020 0.000 1.332 339 F HN -0.270 nan 8.300 nan 0.000 0.490 340 P HA -0.100 nan 4.420 nan 0.000 0.214 340 P C -0.380 176.971 177.300 0.086 0.000 1.163 340 P CA 1.314 64.482 63.100 0.113 0.000 0.889 340 P CB 0.117 31.866 31.700 0.082 0.000 0.790 341 L N -0.220 121.063 121.223 0.100 0.000 2.307 341 L HA 0.269 4.175 4.340 -0.723 0.000 0.282 341 L C 0.286 177.222 176.870 0.109 0.000 1.051 341 L CA -0.775 54.108 54.840 0.072 0.000 0.804 341 L CB 0.663 42.749 42.059 0.045 0.000 1.197 341 L HN -0.144 nan 8.230 nan 0.000 0.431 342 D N 4.210 124.664 120.400 0.090 0.000 2.468 342 D HA 0.247 4.454 4.640 -0.723 0.000 0.218 342 D C -0.248 176.095 176.300 0.072 0.000 1.155 342 D CA -0.065 54.016 54.000 0.135 0.000 0.924 342 D CB 0.420 41.303 40.800 0.138 0.000 1.029 342 D HN 0.349 nan 8.370 nan 0.000 0.515 343 L N 2.626 123.890 121.223 0.069 0.000 2.956 343 L HA 0.673 4.580 4.340 -0.723 0.000 0.232 343 L C 0.257 177.140 176.870 0.021 0.000 1.291 343 L CA -0.445 54.415 54.840 0.033 0.000 1.122 343 L CB -0.150 41.928 42.059 0.032 0.000 1.461 343 L HN 0.370 nan 8.230 nan 0.000 0.470 344 A N 0.000 122.830 122.820 0.016 0.000 2.254 344 A HA 0.000 3.886 4.320 -0.723 0.000 0.244 344 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 344 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 344 A HN 0.000 nan 8.150 nan 0.000 0.486