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 2wyw_1_C DATA FIRST_RESID 1 DATA SEQUENCE MLTVDLSGKK ALVMGVTNQR SLGFAIAAKL KEAGAEVALS YQAERLRPEA DATA SEQUENCE EKLAEALGGA LLFRADVTQD EELDALFAGV KEAFGGLDYL VHAIAFAPRE DATA SEQUENCE AMEGRYIDTR RQDWLLALEV SAYSLVAVAR RAEPLLREGG GIVTLTYYAS DATA SEQUENCE EKVVPKYNVM AIAKAALEAS VRYLAYELGP KGVRVNAISA GPVRTVAARS DATA SEQUENCE IPGFTKMYDR VAQTAPLRRN ITQEEVGNLG LFLLSPLASG ITGEVVYVDA DATA SEQUENCE GYHIMGME VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.303 55.300 0.006 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 L N 1.539 122.768 121.223 0.011 0.000 2.322 2 L HA 0.806 5.145 4.340 -0.002 0.000 0.279 2 L C -0.739 176.140 176.870 0.016 0.000 1.036 2 L CA 0.403 55.252 54.840 0.015 0.000 0.807 2 L CB 2.088 44.160 42.059 0.021 0.000 1.226 2 L HN 0.683 nan 8.230 nan 0.000 0.433 3 T N 3.952 118.516 114.554 0.016 0.000 2.792 3 T HA 0.464 4.813 4.350 -0.002 0.000 0.280 3 T C -0.735 173.977 174.700 0.020 0.000 0.990 3 T CA -0.349 61.761 62.100 0.016 0.000 0.960 3 T CB 1.418 70.293 68.868 0.012 0.000 0.939 3 T HN 0.379 nan 8.240 nan 0.000 0.439 4 V N 4.220 124.147 119.914 0.021 0.000 2.320 4 V HA 0.289 4.407 4.120 -0.002 0.000 0.265 4 V C -0.047 176.058 176.094 0.017 0.000 1.048 4 V CA -0.608 61.705 62.300 0.022 0.000 0.865 4 V CB 0.705 32.543 31.823 0.024 0.000 1.043 4 V HN 0.773 nan 8.190 nan 0.000 0.474 5 D N 4.878 125.290 120.400 0.019 0.000 2.414 5 D HA 0.377 5.015 4.640 -0.002 0.000 0.232 5 D C 0.234 176.551 176.300 0.028 0.000 1.070 5 D CA -0.306 53.705 54.000 0.018 0.000 0.839 5 D CB 1.597 42.406 40.800 0.013 0.000 1.079 5 D HN 0.415 nan 8.370 nan 0.000 0.521 6 L N 2.276 123.519 121.223 0.035 0.000 2.872 6 L HA 0.225 4.563 4.340 -0.002 0.000 0.245 6 L C 0.514 177.402 176.870 0.030 0.000 1.211 6 L CA -0.348 54.530 54.840 0.064 0.000 1.013 6 L CB 0.190 42.317 42.059 0.113 0.000 1.326 6 L HN 0.158 nan 8.230 nan 0.000 0.525 7 S N 0.747 116.452 115.700 0.009 0.000 2.546 7 S HA 0.242 4.710 4.470 -0.002 0.000 0.290 7 S C 1.341 175.925 174.600 -0.027 0.000 1.290 7 S CA 0.842 59.036 58.200 -0.010 0.000 1.069 7 S CB 0.851 64.046 63.200 -0.007 0.000 0.846 7 S HN 0.716 nan 8.310 nan 0.000 0.495 8 G N 2.252 111.021 108.800 -0.051 0.000 2.199 8 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.254 8 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.254 8 G C -0.038 174.787 174.900 -0.124 0.000 0.982 8 G CA -0.064 44.991 45.100 -0.075 0.000 0.632 8 G HN 0.534 nan 8.290 nan 0.000 0.529 9 K N 0.630 120.955 120.400 -0.125 0.000 2.144 9 K HA 0.605 4.924 4.320 -0.002 0.000 0.270 9 K C 0.118 176.546 176.600 -0.286 0.000 1.005 9 K CA -0.230 55.926 56.287 -0.218 0.000 0.932 9 K CB 1.207 33.621 32.500 -0.143 0.000 1.021 9 K HN 0.153 nan 8.250 nan 0.000 0.462 10 K N 0.764 120.914 120.400 -0.418 0.000 2.397 10 K HA 0.616 4.934 4.320 -0.002 0.000 0.253 10 K C -0.876 175.546 176.600 -0.297 0.000 0.932 10 K CA -0.759 55.200 56.287 -0.546 0.000 0.795 10 K CB 2.356 34.396 32.500 -0.766 0.000 1.159 10 K HN 0.692 nan 8.250 nan 0.000 0.424 11 A N 2.484 125.245 122.820 -0.098 0.000 2.435 11 A HA 0.728 5.047 4.320 -0.002 0.000 0.304 11 A C -1.585 176.154 177.584 0.257 0.000 1.064 11 A CA -0.724 51.401 52.037 0.148 0.000 0.727 11 A CB 1.299 20.436 19.000 0.228 0.000 1.284 11 A HN 0.532 nan 8.150 nan 0.000 0.415 12 L N 2.522 123.885 121.223 0.234 0.000 2.349 12 L HA 0.706 5.045 4.340 -0.002 0.000 0.278 12 L C -1.311 175.654 176.870 0.158 0.000 0.996 12 L CA -0.330 54.628 54.840 0.197 0.000 0.825 12 L CB 1.839 43.954 42.059 0.092 0.000 1.243 12 L HN 0.395 nan 8.230 nan 0.000 0.412 13 V N 6.532 126.537 119.914 0.151 0.000 2.334 13 V HA 0.462 4.581 4.120 -0.002 0.000 0.281 13 V C 0.119 176.283 176.094 0.116 0.000 1.016 13 V CA -0.377 62.001 62.300 0.130 0.000 0.832 13 V CB 1.282 33.181 31.823 0.126 0.000 0.999 13 V HN 0.768 nan 8.190 nan 0.000 0.439 14 M N 3.834 123.490 119.600 0.093 0.000 2.180 14 M HA 0.633 5.112 4.480 -0.002 0.000 0.350 14 M C 0.746 177.062 176.300 0.028 0.000 1.125 14 M CA -0.140 55.197 55.300 0.063 0.000 1.031 14 M CB 1.549 34.188 32.600 0.065 0.000 1.623 14 M HN 0.867 nan 8.290 nan 0.000 0.451 15 G N 2.171 110.995 108.800 0.040 0.000 2.455 15 G HA2 -0.033 3.926 3.960 -0.002 0.000 0.169 15 G HA3 -0.033 3.926 3.960 -0.002 0.000 0.169 15 G C -0.706 174.229 174.900 0.058 0.000 1.074 15 G CA -0.289 44.824 45.100 0.021 0.000 0.796 15 G HN 0.845 nan 8.290 nan 0.000 0.489 16 V N -2.072 117.899 119.914 0.095 0.000 2.472 16 V HA 0.946 5.065 4.120 -0.002 0.000 0.290 16 V C 0.588 176.714 176.094 0.052 0.000 1.037 16 V CA 0.508 62.863 62.300 0.093 0.000 0.908 16 V CB 1.606 33.511 31.823 0.136 0.000 0.985 16 V HN 0.226 nan 8.190 nan 0.000 0.454 17 T N 3.424 117.979 114.554 0.001 0.000 3.174 17 T HA 0.245 4.594 4.350 -0.002 0.000 0.252 17 T C 0.440 175.080 174.700 -0.100 0.000 0.984 17 T CA 0.909 62.989 62.100 -0.033 0.000 1.113 17 T CB 0.098 68.952 68.868 -0.023 0.000 1.088 17 T HN 0.961 nan 8.240 nan 0.000 0.442 18 N N 0.525 119.150 118.700 -0.125 0.000 3.316 18 N HA 0.153 4.892 4.740 -0.002 0.000 0.300 18 N C 0.471 175.806 175.510 -0.292 0.000 1.567 18 N CA -0.617 52.311 53.050 -0.203 0.000 0.821 18 N CB 0.245 38.648 38.487 -0.141 0.000 1.748 18 N HN 0.141 nan 8.380 nan 0.000 0.603 19 Q N -1.463 118.148 119.800 -0.316 0.000 2.364 19 Q HA 0.079 4.418 4.340 -0.002 0.000 0.207 19 Q C 0.843 176.848 176.000 0.009 0.000 0.970 19 Q CA 0.749 56.361 55.803 -0.318 0.000 0.888 19 Q CB 0.033 28.659 28.738 -0.186 0.000 0.951 19 Q HN 0.338 nan 8.270 nan 0.000 0.469 20 R N 0.922 121.417 120.500 -0.009 0.000 2.297 20 R HA 0.228 4.567 4.340 -0.002 0.000 0.197 20 R C -0.031 176.309 176.300 0.068 0.000 0.943 20 R CA 0.086 56.211 56.100 0.040 0.000 1.038 20 R CB 0.204 30.499 30.300 -0.009 0.000 0.957 20 R HN 0.161 nan 8.270 nan 0.000 0.484 21 S N 1.121 116.868 115.700 0.079 0.000 2.549 21 S HA 0.067 4.536 4.470 -0.002 0.000 0.286 21 S C 1.748 176.429 174.600 0.135 0.000 1.314 21 S CA -0.240 58.014 58.200 0.090 0.000 1.062 21 S CB 0.821 64.077 63.200 0.094 0.000 0.865 21 S HN 0.185 nan 8.310 nan 0.000 0.498 22 L N 2.909 124.185 121.223 0.088 0.000 2.083 22 L HA -0.076 4.263 4.340 -0.002 0.000 0.209 22 L C 2.676 179.596 176.870 0.083 0.000 1.083 22 L CA 1.335 56.223 54.840 0.080 0.000 0.752 22 L CB -1.097 40.998 42.059 0.061 0.000 0.899 22 L HN 0.870 nan 8.230 nan 0.000 0.433 23 G N -0.124 108.731 108.800 0.091 0.000 2.440 23 G HA2 -0.337 3.621 3.960 -0.002 0.000 0.218 23 G HA3 -0.337 3.621 3.960 -0.002 0.000 0.218 23 G C 1.482 176.458 174.900 0.127 0.000 1.154 23 G CA 0.553 45.710 45.100 0.095 0.000 0.767 23 G HN 0.283 nan 8.290 nan 0.000 0.552 24 F N 2.451 122.415 119.950 0.024 0.000 2.171 24 F HA 0.091 4.617 4.527 -0.002 0.000 0.300 24 F C 2.757 178.571 175.800 0.024 0.000 1.090 24 F CA 1.041 59.055 58.000 0.024 0.000 1.293 24 F CB -0.333 38.676 39.000 0.014 0.000 1.013 24 F HN 0.227 nan 8.300 nan 0.000 0.486 25 A N 0.581 123.391 122.820 -0.016 0.000 1.908 25 A HA -0.167 4.152 4.320 -0.002 0.000 0.218 25 A C 2.301 179.803 177.584 -0.137 0.000 1.181 25 A CA 2.082 54.060 52.037 -0.099 0.000 0.627 25 A CB -1.167 17.841 19.000 0.013 0.000 0.818 25 A HN 0.489 nan 8.150 nan 0.000 0.445 26 I N -0.537 119.989 120.570 -0.073 0.000 2.353 26 I HA -0.184 3.985 4.170 -0.002 0.000 0.248 26 I C 2.949 179.011 176.117 -0.092 0.000 1.119 26 I CA 0.781 62.046 61.300 -0.059 0.000 1.417 26 I CB -0.366 37.627 38.000 -0.013 0.000 1.078 26 I HN 0.339 nan 8.210 nan 0.000 0.421 27 A N 1.125 123.878 122.820 -0.113 0.000 1.892 27 A HA -0.251 4.068 4.320 -0.002 0.000 0.218 27 A C 2.572 180.029 177.584 -0.212 0.000 1.188 27 A CA 2.198 54.162 52.037 -0.121 0.000 0.631 27 A CB -0.994 17.958 19.000 -0.080 0.000 0.822 27 A HN 0.426 nan 8.150 nan 0.000 0.447 28 A N -0.670 121.900 122.820 -0.417 0.000 1.908 28 A HA -0.179 4.140 4.320 -0.002 0.000 0.218 28 A C 2.113 179.588 177.584 -0.181 0.000 1.181 28 A CA 1.934 53.748 52.037 -0.372 0.000 0.627 28 A CB -0.362 18.323 19.000 -0.525 0.000 0.818 28 A HN 0.387 nan 8.150 nan 0.000 0.445 29 K N -0.297 120.016 120.400 -0.145 0.000 2.057 29 K HA 0.028 4.347 4.320 -0.002 0.000 0.206 29 K C 1.926 178.488 176.600 -0.064 0.000 1.050 29 K CA 0.971 57.208 56.287 -0.083 0.000 0.935 29 K CB -0.654 31.808 32.500 -0.063 0.000 0.715 29 K HN 0.551 nan 8.250 nan 0.000 0.439 30 L N 0.926 122.110 121.223 -0.065 0.000 2.046 30 L HA -0.205 4.134 4.340 -0.002 0.000 0.208 30 L C 2.539 179.400 176.870 -0.015 0.000 1.077 30 L CA 1.204 56.023 54.840 -0.035 0.000 0.747 30 L CB -0.401 41.654 42.059 -0.007 0.000 0.896 30 L HN 0.074 nan 8.230 nan 0.000 0.432 31 K N 0.632 121.013 120.400 -0.032 0.000 2.026 31 K HA -0.234 4.085 4.320 -0.002 0.000 0.208 31 K C 1.970 178.558 176.600 -0.020 0.000 1.048 31 K CA 1.601 57.875 56.287 -0.021 0.000 0.929 31 K CB -0.201 32.281 32.500 -0.031 0.000 0.713 31 K HN 0.218 nan 8.250 nan 0.000 0.439 32 E N -0.684 119.496 120.200 -0.033 0.000 2.097 32 E HA -0.207 4.142 4.350 -0.002 0.000 0.196 32 E C 1.537 178.129 176.600 -0.012 0.000 1.000 32 E CA 1.288 57.674 56.400 -0.023 0.000 0.804 32 E CB -0.234 29.447 29.700 -0.031 0.000 0.740 32 E HN 0.435 nan 8.360 nan 0.000 0.454 33 A N -0.482 122.331 122.820 -0.012 0.000 2.216 33 A HA 0.090 4.408 4.320 -0.002 0.000 0.214 33 A C 1.730 179.319 177.584 0.007 0.000 1.160 33 A CA 1.305 53.341 52.037 -0.001 0.000 0.725 33 A CB -0.323 18.674 19.000 -0.005 0.000 0.784 33 A HN 0.510 nan 8.150 nan 0.000 0.472 34 G N -2.626 106.177 108.800 0.005 0.000 2.179 34 G HA2 0.158 4.116 3.960 -0.002 0.000 0.220 34 G HA3 0.158 4.116 3.960 -0.002 0.000 0.220 34 G C 0.418 175.320 174.900 0.003 0.000 0.990 34 G CA 0.188 45.290 45.100 0.004 0.000 0.646 34 G HN 1.515 nan 8.290 nan 0.000 0.517 35 A N 0.039 122.870 122.820 0.018 0.000 2.425 35 A HA 0.595 4.914 4.320 -0.002 0.000 0.242 35 A C 0.478 178.046 177.584 -0.027 0.000 1.077 35 A CA 0.784 52.828 52.037 0.012 0.000 0.781 35 A CB 0.375 19.432 19.000 0.095 0.000 1.020 35 A HN 0.769 nan 8.150 nan 0.000 0.494 36 E N 0.869 121.007 120.200 -0.102 0.000 2.229 36 E HA 0.474 4.823 4.350 -0.002 0.000 0.283 36 E C -1.296 175.258 176.600 -0.077 0.000 1.030 36 E CA -0.375 55.958 56.400 -0.113 0.000 0.836 36 E CB 0.771 30.322 29.700 -0.249 0.000 1.068 36 E HN 0.346 nan 8.360 nan 0.000 0.401 37 V N 3.677 123.636 119.914 0.076 0.000 2.487 37 V HA 0.603 4.722 4.120 -0.002 0.000 0.298 37 V C -0.087 176.178 176.094 0.285 0.000 1.028 37 V CA -0.729 61.668 62.300 0.162 0.000 0.860 37 V CB 1.292 33.179 31.823 0.106 0.000 0.991 37 V HN 0.832 nan 8.190 nan 0.000 0.427 38 A N 5.842 128.904 122.820 0.404 0.000 2.312 38 A HA 0.930 5.249 4.320 -0.002 0.000 0.328 38 A C -0.771 176.963 177.584 0.250 0.000 1.158 38 A CA -0.537 51.702 52.037 0.337 0.000 0.821 38 A CB 0.819 20.053 19.000 0.390 0.000 1.170 38 A HN 0.796 nan 8.150 nan 0.000 0.490 39 L N 1.467 122.818 121.223 0.213 0.000 2.342 39 L HA 0.648 4.987 4.340 -0.002 0.000 0.271 39 L C 0.341 177.352 176.870 0.235 0.000 1.008 39 L CA -0.575 54.387 54.840 0.203 0.000 0.818 39 L CB 2.251 44.422 42.059 0.186 0.000 1.296 39 L HN 0.821 nan 8.230 nan 0.000 0.427 40 S N 1.132 116.946 115.700 0.189 0.000 2.513 40 S HA 0.738 5.207 4.470 -0.002 0.000 0.299 40 S C -1.006 173.685 174.600 0.152 0.000 1.087 40 S CA -0.610 57.679 58.200 0.148 0.000 1.012 40 S CB 1.617 64.842 63.200 0.042 0.000 1.044 40 S HN 0.523 nan 8.310 nan 0.000 0.485 41 Y N 0.198 120.519 120.300 0.034 0.000 2.602 41 Y HA 0.569 5.117 4.550 -0.002 0.000 0.342 41 Y C 1.129 177.028 175.900 -0.001 0.000 1.029 41 Y CA -1.162 56.941 58.100 0.006 0.000 1.080 41 Y CB 1.297 39.752 38.460 -0.009 0.000 1.284 41 Y HN 0.677 nan 8.280 nan 0.000 0.485 42 Q N 1.586 121.402 119.800 0.026 0.000 2.123 42 Q HA 0.411 4.750 4.340 -0.002 0.000 0.196 42 Q C -0.339 175.610 176.000 -0.085 0.000 0.958 42 Q CA 1.094 56.861 55.803 -0.061 0.000 0.841 42 Q CB 0.192 28.916 28.738 -0.024 0.000 0.915 42 Q HN 0.879 nan 8.270 nan 0.000 0.455 43 A N -0.368 122.481 122.820 0.048 0.000 2.604 43 A HA 0.275 4.594 4.320 -0.002 0.000 0.295 43 A C -0.152 177.560 177.584 0.214 0.000 1.067 43 A CA -0.240 51.831 52.037 0.056 0.000 0.683 43 A CB 1.190 20.196 19.000 0.009 0.000 1.281 43 A HN 0.155 nan 8.150 nan 0.000 0.407 44 E N 1.214 121.506 120.200 0.154 0.000 2.147 44 E HA -0.274 4.075 4.350 -0.002 0.000 0.199 44 E C 1.834 178.485 176.600 0.084 0.000 1.005 44 E CA 2.522 59.016 56.400 0.157 0.000 0.810 44 E CB -0.217 29.527 29.700 0.074 0.000 0.736 44 E HN 0.661 nan 8.360 nan 0.000 0.460 45 R N 0.196 120.725 120.500 0.048 0.000 2.193 45 R HA -0.096 4.243 4.340 -0.002 0.000 0.229 45 R C 1.863 178.154 176.300 -0.015 0.000 1.110 45 R CA 1.552 57.655 56.100 0.006 0.000 0.988 45 R CB -0.533 29.765 30.300 -0.004 0.000 0.871 45 R HN 0.294 nan 8.270 nan 0.000 0.458 46 L N 0.320 121.551 121.223 0.014 0.000 2.585 46 L HA 0.212 4.551 4.340 -0.002 0.000 0.226 46 L C 2.650 179.378 176.870 -0.238 0.000 1.113 46 L CA -0.017 54.797 54.840 -0.044 0.000 0.876 46 L CB -0.237 41.856 42.059 0.057 0.000 1.072 46 L HN 0.178 nan 8.230 nan 0.000 0.468 47 R N 1.379 121.699 120.500 -0.301 0.000 2.073 47 R HA -0.133 4.206 4.340 -0.002 0.000 0.234 47 R C -0.459 175.601 176.300 -0.399 0.000 1.134 47 R CA 1.532 57.255 56.100 -0.628 0.000 0.952 47 R CB -0.934 29.164 30.300 -0.336 0.000 0.850 47 R HN 0.166 nan 8.270 nan 0.000 0.433 48 P HA -0.189 nan 4.420 nan 0.000 0.215 48 P C 0.675 177.866 177.300 -0.181 0.000 1.157 48 P CA 1.573 64.571 63.100 -0.170 0.000 0.874 48 P CB -0.042 31.588 31.700 -0.116 0.000 0.790 49 E N -0.913 119.175 120.200 -0.187 0.000 2.107 49 E HA -0.092 4.257 4.350 -0.002 0.000 0.191 49 E C 2.001 178.469 176.600 -0.220 0.000 0.982 49 E CA 0.816 57.108 56.400 -0.180 0.000 0.809 49 E CB -0.505 29.101 29.700 -0.157 0.000 0.756 49 E HN 0.020 nan 8.360 nan 0.000 0.459 50 A N 1.202 123.856 122.820 -0.277 0.000 1.908 50 A HA -0.259 4.059 4.320 -0.002 0.000 0.218 50 A C 1.906 179.351 177.584 -0.231 0.000 1.181 50 A CA 1.746 53.611 52.037 -0.286 0.000 0.627 50 A CB -0.530 18.157 19.000 -0.520 0.000 0.818 50 A HN 0.308 nan 8.150 nan 0.000 0.445 51 E N -0.250 119.803 120.200 -0.246 0.000 2.110 51 E HA -0.192 4.157 4.350 -0.002 0.000 0.193 51 E C 2.028 178.557 176.600 -0.117 0.000 0.988 51 E CA 1.300 57.602 56.400 -0.164 0.000 0.804 51 E CB -0.154 29.453 29.700 -0.154 0.000 0.745 51 E HN 0.613 nan 8.360 nan 0.000 0.458 52 K N 0.554 120.874 120.400 -0.134 0.000 2.097 52 K HA -0.106 4.213 4.320 -0.002 0.000 0.206 52 K C 2.225 178.757 176.600 -0.113 0.000 1.049 52 K CA 0.867 57.086 56.287 -0.113 0.000 0.933 52 K CB -0.097 32.328 32.500 -0.126 0.000 0.717 52 K HN 0.121 nan 8.250 nan 0.000 0.442 53 L N 0.495 121.614 121.223 -0.173 0.000 2.046 53 L HA -0.173 4.166 4.340 -0.002 0.000 0.208 53 L C 2.656 179.572 176.870 0.077 0.000 1.077 53 L CA 1.150 55.886 54.840 -0.172 0.000 0.747 53 L CB -0.732 41.133 42.059 -0.323 0.000 0.896 53 L HN 0.186 nan 8.230 nan 0.000 0.432 54 A N 0.194 123.031 122.820 0.028 0.000 1.883 54 A HA -0.241 4.077 4.320 -0.002 0.000 0.217 54 A C 2.178 179.791 177.584 0.049 0.000 1.186 54 A CA 1.832 53.901 52.037 0.053 0.000 0.624 54 A CB -0.553 18.446 19.000 -0.002 0.000 0.822 54 A HN 0.451 nan 8.150 nan 0.000 0.444 55 E N -0.388 119.820 120.200 0.012 0.000 2.097 55 E HA -0.179 4.170 4.350 -0.002 0.000 0.196 55 E C 2.235 178.861 176.600 0.045 0.000 1.000 55 E CA 1.033 57.441 56.400 0.014 0.000 0.804 55 E CB -0.315 29.378 29.700 -0.011 0.000 0.740 55 E HN 0.634 nan 8.360 nan 0.000 0.454 56 A N 0.805 123.669 122.820 0.074 0.000 2.019 56 A HA -0.113 4.206 4.320 -0.002 0.000 0.219 56 A C 1.783 179.450 177.584 0.139 0.000 1.164 56 A CA 0.906 53.019 52.037 0.126 0.000 0.644 56 A CB -0.253 18.873 19.000 0.211 0.000 0.805 56 A HN 0.147 nan 8.150 nan 0.000 0.449 57 L N -0.656 120.651 121.223 0.140 0.000 2.912 57 L HA 0.314 4.652 4.340 -0.002 0.000 0.240 57 L C 1.285 178.192 176.870 0.062 0.000 1.262 57 L CA 0.268 55.166 54.840 0.095 0.000 1.058 57 L CB -0.292 41.833 42.059 0.111 0.000 1.383 57 L HN 0.503 nan 8.230 nan 0.000 0.512 58 G N -0.034 108.796 108.800 0.050 0.000 2.176 58 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.252 58 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.252 58 G C 0.766 175.686 174.900 0.034 0.000 1.024 58 G CA 0.196 45.318 45.100 0.036 0.000 0.755 58 G HN 0.813 nan 8.290 nan 0.000 0.507 59 G N -1.500 107.321 108.800 0.034 0.000 2.341 59 G HA2 0.299 4.258 3.960 -0.002 0.000 0.278 59 G HA3 0.299 4.258 3.960 -0.002 0.000 0.278 59 G C 0.644 175.560 174.900 0.028 0.000 1.111 59 G CA 0.846 45.958 45.100 0.021 0.000 0.982 59 G HN 2.271 nan 8.290 nan 0.000 0.502 60 A N 0.195 123.042 122.820 0.046 0.000 2.483 60 A HA 0.583 4.902 4.320 -0.002 0.000 0.238 60 A C 1.137 178.726 177.584 0.009 0.000 1.070 60 A CA 0.088 52.163 52.037 0.064 0.000 0.770 60 A CB 0.316 19.375 19.000 0.098 0.000 1.008 60 A HN 1.182 nan 8.150 nan 0.000 0.497 61 L N 1.029 122.252 121.223 0.001 0.000 2.485 61 L HA 0.152 4.491 4.340 -0.002 0.000 0.275 61 L C -0.182 176.541 176.870 -0.245 0.000 1.207 61 L CA -0.086 54.644 54.840 -0.183 0.000 0.855 61 L CB 0.141 42.072 42.059 -0.214 0.000 1.114 61 L HN 0.611 nan 8.230 nan 0.000 0.485 62 L N 3.852 124.813 121.223 -0.438 0.000 2.381 62 L HA 0.575 4.913 4.340 -0.002 0.000 0.274 62 L C -1.008 175.578 176.870 -0.473 0.000 0.988 62 L CA 0.118 54.813 54.840 -0.243 0.000 0.824 62 L CB 1.506 43.527 42.059 -0.064 0.000 1.263 62 L HN 0.184 nan 8.230 nan 0.000 0.410 63 F N 3.225 123.207 119.950 0.054 0.000 2.546 63 F HA 0.614 5.140 4.527 -0.002 0.000 0.320 63 F C 0.199 175.824 175.800 -0.291 0.000 1.076 63 F CA -0.678 57.273 58.000 -0.081 0.000 0.928 63 F CB 1.724 40.632 39.000 -0.153 0.000 1.189 63 F HN 0.305 nan 8.300 nan 0.000 0.465 64 R N 1.813 122.166 120.500 -0.245 0.000 2.312 64 R HA 0.851 5.190 4.340 -0.002 0.000 0.311 64 R C -1.471 174.649 176.300 -0.300 0.000 1.004 64 R CA -0.526 55.174 56.100 -0.667 0.000 0.902 64 R CB 1.106 31.064 30.300 -0.570 0.000 1.073 64 R HN 0.841 nan 8.270 nan 0.000 0.457 65 A N 4.014 126.659 122.820 -0.292 0.000 2.500 65 A HA 0.162 4.481 4.320 -0.002 0.000 0.288 65 A C -1.681 175.838 177.584 -0.109 0.000 1.045 65 A CA -0.828 51.123 52.037 -0.143 0.000 0.830 65 A CB 1.346 20.287 19.000 -0.098 0.000 1.337 65 A HN 0.727 nan 8.150 nan 0.000 0.400 66 D N 2.821 123.175 120.400 -0.077 0.000 2.280 66 D HA 0.273 4.911 4.640 -0.002 0.000 0.243 66 D C 1.433 177.730 176.300 -0.005 0.000 1.129 66 D CA 0.187 54.158 54.000 -0.048 0.000 0.848 66 D CB 1.817 42.587 40.800 -0.051 0.000 1.107 66 D HN 0.695 nan 8.370 nan 0.000 0.471 67 V N 2.031 121.957 119.914 0.020 0.000 3.305 67 V HA -0.085 4.034 4.120 -0.002 0.000 0.269 67 V C 1.684 177.833 176.094 0.091 0.000 1.157 67 V CA 1.680 64.019 62.300 0.066 0.000 1.157 67 V CB -1.261 30.617 31.823 0.093 0.000 0.772 67 V HN 0.659 nan 8.190 nan 0.000 0.498 68 T N -2.989 111.602 114.554 0.062 0.000 3.129 68 T HA 0.130 4.478 4.350 -0.002 0.000 0.251 68 T C 0.758 175.490 174.700 0.053 0.000 1.117 68 T CA 0.119 62.260 62.100 0.069 0.000 1.034 68 T CB -0.165 68.729 68.868 0.043 0.000 0.968 68 T HN 0.534 nan 8.240 nan 0.000 0.526 69 Q N 1.610 121.434 119.800 0.041 0.000 2.413 69 Q HA 0.307 4.645 4.340 -0.002 0.000 0.258 69 Q C -0.221 175.803 176.000 0.039 0.000 1.037 69 Q CA -0.399 55.421 55.803 0.028 0.000 0.764 69 Q CB 1.658 30.399 28.738 0.006 0.000 1.217 69 Q HN 0.307 nan 8.270 nan 0.000 0.490 70 D N 1.326 121.755 120.400 0.048 0.000 2.178 70 D HA -0.197 4.442 4.640 -0.002 0.000 0.201 70 D C 1.313 177.636 176.300 0.039 0.000 0.980 70 D CA 1.085 55.117 54.000 0.054 0.000 0.842 70 D CB 0.575 41.408 40.800 0.054 0.000 0.948 70 D HN 0.626 nan 8.370 nan 0.000 0.472 71 E N 0.872 121.087 120.200 0.025 0.000 2.072 71 E HA -0.170 4.178 4.350 -0.002 0.000 0.191 71 E C 1.681 178.289 176.600 0.013 0.000 0.985 71 E CA 0.784 57.194 56.400 0.017 0.000 0.801 71 E CB 0.187 29.893 29.700 0.010 0.000 0.750 71 E HN 0.304 nan 8.360 nan 0.000 0.452 72 E N 0.274 120.479 120.200 0.008 0.000 2.106 72 E HA -0.160 4.188 4.350 -0.002 0.000 0.192 72 E C 2.248 178.850 176.600 0.004 0.000 0.984 72 E CA 0.749 57.145 56.400 -0.007 0.000 0.806 72 E CB 0.023 29.709 29.700 -0.024 0.000 0.750 72 E HN 0.327 nan 8.360 nan 0.000 0.458 73 L N 1.124 122.374 121.223 0.045 0.000 2.056 73 L HA -0.186 4.153 4.340 -0.002 0.000 0.207 73 L C 1.946 178.911 176.870 0.158 0.000 1.078 73 L CA 0.858 55.769 54.840 0.117 0.000 0.749 73 L CB -0.352 41.786 42.059 0.132 0.000 0.901 73 L HN 0.064 nan 8.230 nan 0.000 0.433 74 D N 0.468 120.919 120.400 0.085 0.000 2.123 74 D HA -0.177 4.462 4.640 -0.002 0.000 0.196 74 D C 2.225 178.548 176.300 0.039 0.000 0.992 74 D CA 1.606 55.646 54.000 0.068 0.000 0.833 74 D CB -0.066 40.753 40.800 0.031 0.000 0.954 74 D HN 0.314 nan 8.370 nan 0.000 0.455 75 A N 0.675 123.497 122.820 0.002 0.000 1.930 75 A HA -0.114 4.205 4.320 -0.002 0.000 0.217 75 A C 2.152 179.659 177.584 -0.129 0.000 1.175 75 A CA 0.926 52.942 52.037 -0.035 0.000 0.627 75 A CB -0.666 18.324 19.000 -0.018 0.000 0.815 75 A HN 0.239 nan 8.150 nan 0.000 0.443 76 L N -1.324 119.790 121.223 -0.182 0.000 1.989 76 L HA -0.101 4.238 4.340 -0.002 0.000 0.211 76 L C 2.139 178.600 176.870 -0.682 0.000 1.071 76 L CA 2.140 56.680 54.840 -0.500 0.000 0.749 76 L CB -0.767 41.029 42.059 -0.439 0.000 0.890 76 L HN 0.344 nan 8.230 nan 0.000 0.431 77 F N -0.388 119.402 119.950 -0.267 0.000 2.325 77 F HA 0.028 4.554 4.527 -0.002 0.000 0.299 77 F C 2.442 178.123 175.800 -0.198 0.000 1.090 77 F CA 0.919 58.785 58.000 -0.224 0.000 1.392 77 F CB -0.927 37.993 39.000 -0.133 0.000 1.053 77 F HN 0.195 nan 8.300 nan 0.000 0.521 78 A N 0.343 123.143 122.820 -0.033 0.000 1.902 78 A HA -0.098 4.221 4.320 -0.002 0.000 0.217 78 A C 2.562 180.076 177.584 -0.116 0.000 1.181 78 A CA 1.877 53.884 52.037 -0.050 0.000 0.623 78 A CB -1.549 17.434 19.000 -0.027 0.000 0.818 78 A HN 0.391 nan 8.150 nan 0.000 0.443 79 G N -0.808 107.855 108.800 -0.229 0.000 2.408 79 G HA2 -0.046 3.913 3.960 -0.002 0.000 0.217 79 G HA3 -0.046 3.913 3.960 -0.002 0.000 0.217 79 G C 1.475 176.173 174.900 -0.337 0.000 1.150 79 G CA 1.157 46.126 45.100 -0.217 0.000 0.776 79 G HN 0.318 nan 8.290 nan 0.000 0.542 80 V N 0.706 120.258 119.914 -0.602 0.000 2.358 80 V HA -0.125 3.994 4.120 -0.002 0.000 0.246 80 V C 2.652 178.607 176.094 -0.232 0.000 1.047 80 V CA 2.152 64.135 62.300 -0.529 0.000 1.035 80 V CB -0.364 31.136 31.823 -0.538 0.000 0.658 80 V HN 0.397 nan 8.190 nan 0.000 0.452 81 K N 0.162 120.495 120.400 -0.111 0.000 2.032 81 K HA -0.283 4.035 4.320 -0.002 0.000 0.209 81 K C 2.225 178.823 176.600 -0.004 0.000 1.048 81 K CA 2.104 58.385 56.287 -0.009 0.000 0.927 81 K CB -0.112 32.394 32.500 0.009 0.000 0.712 81 K HN 0.415 nan 8.250 nan 0.000 0.441 82 E N 0.385 120.567 120.200 -0.030 0.000 2.077 82 E HA -0.146 4.203 4.350 -0.002 0.000 0.193 82 E C 1.583 178.185 176.600 0.004 0.000 0.989 82 E CA 1.719 58.115 56.400 -0.005 0.000 0.800 82 E CB -0.225 29.472 29.700 -0.004 0.000 0.746 82 E HN 0.395 nan 8.360 nan 0.000 0.452 83 A N -0.710 122.079 122.820 -0.051 0.000 1.872 83 A HA -0.024 4.295 4.320 -0.002 0.000 0.214 83 A C 1.801 179.468 177.584 0.139 0.000 1.187 83 A CA 1.280 53.288 52.037 -0.048 0.000 0.614 83 A CB -0.464 18.392 19.000 -0.240 0.000 0.826 83 A HN 0.334 nan 8.150 nan 0.000 0.442 84 F N -1.629 118.343 119.950 0.036 0.000 2.622 84 F HA 0.346 4.871 4.527 -0.002 0.000 0.288 84 F C 2.197 178.000 175.800 0.005 0.000 1.120 84 F CA 0.181 58.191 58.000 0.018 0.000 1.423 84 F CB -0.497 38.510 39.000 0.010 0.000 1.127 84 F HN 0.412 nan 8.300 nan 0.000 0.588 85 G N -0.130 108.782 108.800 0.186 0.000 2.640 85 G HA2 -0.166 3.793 3.960 -0.002 0.000 0.226 85 G HA3 -0.166 3.793 3.960 -0.002 0.000 0.226 85 G C 0.783 175.736 174.900 0.088 0.000 1.222 85 G CA 0.206 45.367 45.100 0.102 0.000 0.729 85 G HN 0.820 nan 8.290 nan 0.000 0.516 86 G N -1.245 107.620 108.800 0.108 0.000 2.870 86 G HA2 0.765 4.724 3.960 -0.002 0.000 0.299 86 G HA3 0.765 4.724 3.960 -0.002 0.000 0.299 86 G C -1.954 173.010 174.900 0.107 0.000 1.324 86 G CA -0.004 45.144 45.100 0.079 0.000 0.808 86 G HN 1.191 nan 8.290 nan 0.000 0.535 87 L N -0.423 120.830 121.223 0.049 0.000 2.445 87 L HA 0.582 4.921 4.340 -0.002 0.000 0.262 87 L C -0.198 176.615 176.870 -0.095 0.000 0.974 87 L CA -0.568 54.291 54.840 0.033 0.000 0.822 87 L CB 2.252 44.388 42.059 0.129 0.000 1.339 87 L HN 0.626 nan 8.230 nan 0.000 0.409 88 D N 2.004 122.248 120.400 -0.260 0.000 2.490 88 D HA 0.076 4.715 4.640 -0.002 0.000 0.244 88 D C -0.727 175.366 176.300 -0.345 0.000 0.979 88 D CA 1.118 54.822 54.000 -0.494 0.000 0.924 88 D CB 0.593 40.778 40.800 -1.025 0.000 1.075 88 D HN 0.278 nan 8.370 nan 0.000 0.488 89 Y N 0.406 120.719 120.300 0.022 0.000 2.409 89 Y HA 0.532 5.081 4.550 -0.002 0.000 0.343 89 Y C -0.463 175.479 175.900 0.070 0.000 0.973 89 Y CA -1.230 56.888 58.100 0.031 0.000 1.064 89 Y CB 1.703 40.169 38.460 0.010 0.000 1.207 89 Y HN -0.211 nan 8.280 nan 0.000 0.452 90 L N 3.520 124.887 121.223 0.241 0.000 2.376 90 L HA 0.793 5.132 4.340 -0.002 0.000 0.275 90 L C -1.526 175.446 176.870 0.170 0.000 0.987 90 L CA -0.705 54.254 54.840 0.198 0.000 0.828 90 L CB 1.607 43.782 42.059 0.193 0.000 1.249 90 L HN 0.429 nan 8.230 nan 0.000 0.409 91 V N 4.727 124.737 119.914 0.161 0.000 2.417 91 V HA 0.385 4.503 4.120 -0.002 0.000 0.291 91 V C -0.469 175.727 176.094 0.171 0.000 1.024 91 V CA -0.595 61.789 62.300 0.140 0.000 0.861 91 V CB 1.294 33.177 31.823 0.100 0.000 0.985 91 V HN 0.768 nan 8.190 nan 0.000 0.436 92 H N 4.974 124.086 119.070 0.068 0.000 2.673 92 H HA 0.628 5.183 4.556 -0.002 0.000 0.293 92 H C -0.392 174.971 175.328 0.059 0.000 1.065 92 H CA -0.379 55.708 56.048 0.064 0.000 1.236 92 H CB 1.530 31.323 29.762 0.051 0.000 1.389 92 H HN 0.705 nan 8.280 nan 0.000 0.481 93 A N 7.867 130.573 122.820 -0.190 0.000 3.201 93 A HA 0.385 4.704 4.320 -0.002 0.000 0.312 93 A C -0.607 176.872 177.584 -0.176 0.000 1.011 93 A CA -0.444 51.522 52.037 -0.118 0.000 0.987 93 A CB -0.386 18.611 19.000 -0.006 0.000 1.060 93 A HN 0.608 nan 8.150 nan 0.000 0.505 94 I N 0.740 121.095 120.570 -0.360 0.000 2.534 94 I HA 0.687 4.855 4.170 -0.002 0.000 0.288 94 I C -0.087 175.956 176.117 -0.125 0.000 1.077 94 I CA -0.450 60.704 61.300 -0.244 0.000 1.051 94 I CB 2.198 40.015 38.000 -0.306 0.000 1.234 94 I HN 0.415 nan 8.210 nan 0.000 0.425 95 A N 5.617 128.436 122.820 -0.002 0.000 2.612 95 A HA 0.897 5.216 4.320 -0.002 0.000 0.293 95 A C -1.936 175.739 177.584 0.151 0.000 1.075 95 A CA -0.434 51.638 52.037 0.058 0.000 0.680 95 A CB 2.067 21.087 19.000 0.033 0.000 1.279 95 A HN 0.581 nan 8.150 nan 0.000 0.411 96 F N 0.120 120.043 119.950 -0.045 0.000 2.688 96 F HA 0.719 5.245 4.527 -0.002 0.000 0.308 96 F C -0.785 174.977 175.800 -0.064 0.000 1.117 96 F CA 0.262 58.234 58.000 -0.047 0.000 0.976 96 F CB 1.615 40.598 39.000 -0.028 0.000 1.291 96 F HN 1.379 nan 8.300 nan 0.000 0.439 97 A N 5.061 127.244 122.820 -1.061 0.000 2.486 97 A HA 0.823 5.142 4.320 -0.002 0.000 0.300 97 A C -3.116 173.702 177.584 -1.277 0.000 1.048 97 A CA -1.830 49.673 52.037 -0.889 0.000 0.696 97 A CB 1.596 20.314 19.000 -0.470 0.000 1.278 97 A HN 0.426 nan 8.150 nan 0.000 0.405 98 P HA 0.114 nan 4.420 nan 0.000 0.268 98 P C 0.926 178.084 177.300 -0.237 0.000 1.208 98 P CA -0.169 62.710 63.100 -0.370 0.000 0.777 98 P CB 0.575 32.242 31.700 -0.056 0.000 0.875 99 R N 2.565 123.008 120.500 -0.096 0.000 2.081 99 R HA -0.197 4.142 4.340 -0.002 0.000 0.235 99 R C 1.625 177.905 176.300 -0.034 0.000 1.131 99 R CA 1.716 57.785 56.100 -0.052 0.000 0.960 99 R CB -0.336 29.969 30.300 0.010 0.000 0.856 99 R HN 0.470 nan 8.270 nan 0.000 0.436 100 E N -0.117 120.075 120.200 -0.014 0.000 2.097 100 E HA -0.241 4.108 4.350 -0.002 0.000 0.196 100 E C 1.911 178.508 176.600 -0.006 0.000 1.000 100 E CA 1.469 57.868 56.400 -0.001 0.000 0.804 100 E CB -0.138 29.569 29.700 0.011 0.000 0.740 100 E HN 0.558 nan 8.360 nan 0.000 0.454 101 A N 0.620 123.424 122.820 -0.026 0.000 1.930 101 A HA -0.151 4.168 4.320 -0.002 0.000 0.217 101 A C 2.058 179.638 177.584 -0.007 0.000 1.175 101 A CA 1.167 53.198 52.037 -0.011 0.000 0.627 101 A CB -0.164 18.814 19.000 -0.036 0.000 0.815 101 A HN 0.132 nan 8.150 nan 0.000 0.443 102 M N -0.584 118.986 119.600 -0.049 0.000 2.349 102 M HA 0.013 4.491 4.480 -0.002 0.000 0.266 102 M C 1.580 177.887 176.300 0.011 0.000 1.076 102 M CA 1.064 56.342 55.300 -0.036 0.000 1.126 102 M CB -1.157 31.395 32.600 -0.081 0.000 1.392 102 M HN 0.510 nan 8.290 nan 0.000 0.440 103 E N -0.287 119.919 120.200 0.010 0.000 2.318 103 E HA 0.107 4.456 4.350 -0.002 0.000 0.193 103 E C 1.433 178.054 176.600 0.035 0.000 0.998 103 E CA 0.225 56.641 56.400 0.026 0.000 0.859 103 E CB 0.248 29.960 29.700 0.019 0.000 0.812 103 E HN 0.447 nan 8.360 nan 0.000 0.492 104 G N 0.760 109.580 108.800 0.035 0.000 2.582 104 G HA2 0.240 4.199 3.960 -0.002 0.000 0.232 104 G HA3 0.240 4.199 3.960 -0.002 0.000 0.232 104 G C -0.093 174.843 174.900 0.060 0.000 1.458 104 G CA -0.555 44.569 45.100 0.040 0.000 1.062 104 G HN -0.036 nan 8.290 nan 0.000 0.566 105 R N -1.595 118.941 120.500 0.061 0.000 2.532 105 R HA 0.261 4.600 4.340 -0.002 0.000 0.272 105 R C 0.796 177.168 176.300 0.120 0.000 1.032 105 R CA -0.685 55.470 56.100 0.092 0.000 1.089 105 R CB 0.998 31.340 30.300 0.069 0.000 1.098 105 R HN 0.568 nan 8.270 nan 0.000 0.526 106 Y N 1.744 122.077 120.300 0.055 0.000 2.165 106 Y HA -0.214 4.335 4.550 -0.002 0.000 0.286 106 Y C 1.855 177.803 175.900 0.080 0.000 1.155 106 Y CA 1.595 59.741 58.100 0.077 0.000 1.164 106 Y CB -0.165 38.346 38.460 0.086 0.000 0.978 106 Y HN 0.648 nan 8.280 nan 0.000 0.513 107 I N -0.030 120.486 120.570 -0.091 0.000 2.567 107 I HA -0.269 3.900 4.170 -0.002 0.000 0.257 107 I C 0.899 176.922 176.117 -0.156 0.000 1.184 107 I CA 1.797 63.001 61.300 -0.161 0.000 1.451 107 I CB -0.215 37.770 38.000 -0.025 0.000 1.089 107 I HN 0.194 nan 8.210 nan 0.000 0.441 108 D N 0.393 120.736 120.400 -0.096 0.000 2.349 108 D HA 0.064 4.703 4.640 -0.002 0.000 0.214 108 D C 0.376 176.638 176.300 -0.063 0.000 1.063 108 D CA 0.224 54.185 54.000 -0.064 0.000 0.847 108 D CB 0.035 40.823 40.800 -0.021 0.000 0.933 108 D HN 0.231 nan 8.370 nan 0.000 0.513 109 T N 1.914 116.409 114.554 -0.097 0.000 2.867 109 T HA 0.082 4.431 4.350 -0.002 0.000 0.297 109 T C 0.864 175.547 174.700 -0.027 0.000 0.989 109 T CA -0.106 61.978 62.100 -0.026 0.000 1.159 109 T CB 0.858 69.754 68.868 0.048 0.000 0.928 109 T HN -0.022 nan 8.240 nan 0.000 0.538 110 R N 2.269 122.777 120.500 0.014 0.000 2.543 110 R HA 0.198 4.537 4.340 -0.002 0.000 0.277 110 R C 1.814 178.137 176.300 0.038 0.000 1.074 110 R CA -0.672 55.432 56.100 0.007 0.000 1.076 110 R CB 0.777 31.089 30.300 0.019 0.000 0.993 110 R HN 0.661 nan 8.270 nan 0.000 0.459 111 R N 2.001 122.496 120.500 -0.008 0.000 2.133 111 R HA -0.313 4.026 4.340 -0.002 0.000 0.245 111 R C 1.389 177.746 176.300 0.094 0.000 1.137 111 R CA 2.417 58.515 56.100 -0.004 0.000 0.947 111 R CB 0.036 30.313 30.300 -0.039 0.000 0.865 111 R HN 0.604 nan 8.270 nan 0.000 0.437 112 Q N 0.077 119.922 119.800 0.076 0.000 2.172 112 Q HA -0.087 4.252 4.340 -0.002 0.000 0.200 112 Q C 1.670 177.746 176.000 0.126 0.000 0.964 112 Q CA 1.559 57.418 55.803 0.094 0.000 0.855 112 Q CB 0.036 28.812 28.738 0.064 0.000 0.918 112 Q HN 0.406 nan 8.270 nan 0.000 0.444 113 D N -0.558 119.915 120.400 0.122 0.000 2.144 113 D HA -0.152 4.487 4.640 -0.002 0.000 0.200 113 D C 1.282 177.671 176.300 0.149 0.000 0.978 113 D CA 0.715 54.782 54.000 0.111 0.000 0.833 113 D CB -0.318 40.526 40.800 0.073 0.000 0.961 113 D HN 0.350 nan 8.370 nan 0.000 0.470 114 W N 1.195 122.492 121.300 -0.005 0.000 2.407 114 W HA -0.037 4.622 4.660 -0.002 0.000 0.305 114 W C 2.041 178.576 176.519 0.026 0.000 1.196 114 W CA 0.834 58.185 57.345 0.010 0.000 1.311 114 W CB -0.249 29.208 29.460 -0.005 0.000 1.135 114 W HN -0.122 nan 8.180 nan 0.000 0.514 115 L N 0.219 121.739 121.223 0.495 0.000 2.042 115 L HA -0.258 4.081 4.340 -0.002 0.000 0.210 115 L C 2.446 179.393 176.870 0.128 0.000 1.076 115 L CA 1.205 56.237 54.840 0.321 0.000 0.749 115 L CB -1.193 41.016 42.059 0.249 0.000 0.893 115 L HN 0.144 nan 8.230 nan 0.000 0.432 116 L N 0.015 121.310 121.223 0.120 0.000 2.056 116 L HA -0.121 4.217 4.340 -0.002 0.000 0.207 116 L C 2.655 179.577 176.870 0.087 0.000 1.078 116 L CA 1.931 56.841 54.840 0.117 0.000 0.749 116 L CB -0.708 41.448 42.059 0.163 0.000 0.901 116 L HN 0.143 nan 8.230 nan 0.000 0.433 117 A N -0.565 122.250 122.820 -0.007 0.000 1.883 117 A HA -0.188 4.131 4.320 -0.002 0.000 0.217 117 A C 2.181 179.688 177.584 -0.128 0.000 1.186 117 A CA 1.958 53.930 52.037 -0.109 0.000 0.624 117 A CB -0.846 18.013 19.000 -0.235 0.000 0.822 117 A HN 0.426 nan 8.150 nan 0.000 0.444 118 L N -0.620 120.476 121.223 -0.212 0.000 2.109 118 L HA -0.124 4.214 4.340 -0.002 0.000 0.207 118 L C 2.488 179.358 176.870 0.001 0.000 1.086 118 L CA 2.067 56.791 54.840 -0.193 0.000 0.760 118 L CB -1.202 40.656 42.059 -0.336 0.000 0.910 118 L HN 0.662 nan 8.230 nan 0.000 0.437 119 E N -0.190 120.042 120.200 0.053 0.000 2.047 119 E HA -0.167 4.182 4.350 -0.002 0.000 0.191 119 E C 2.213 178.924 176.600 0.184 0.000 0.987 119 E CA 1.270 57.755 56.400 0.143 0.000 0.799 119 E CB 0.298 30.061 29.700 0.104 0.000 0.752 119 E HN 0.213 nan 8.360 nan 0.000 0.449 120 V N 0.334 120.334 119.914 0.143 0.000 2.407 120 V HA -0.141 3.978 4.120 -0.002 0.000 0.245 120 V C 2.114 178.297 176.094 0.149 0.000 1.041 120 V CA 1.832 64.224 62.300 0.154 0.000 1.040 120 V CB 0.049 31.984 31.823 0.186 0.000 0.671 120 V HN 0.214 nan 8.190 nan 0.000 0.455 121 S N -0.567 115.197 115.700 0.107 0.000 2.503 121 S HA 0.306 4.775 4.470 -0.002 0.000 0.217 121 S C 1.657 176.333 174.600 0.127 0.000 0.999 121 S CA 0.806 59.067 58.200 0.102 0.000 0.914 121 S CB 0.491 63.704 63.200 0.021 0.000 0.782 121 S HN 0.601 nan 8.310 nan 0.000 0.520 122 A N -0.007 122.866 122.820 0.089 0.000 1.989 122 A HA 0.337 4.655 4.320 -0.002 0.000 0.201 122 A C 1.630 179.241 177.584 0.046 0.000 1.720 122 A CA -0.018 52.052 52.037 0.055 0.000 0.956 122 A CB -0.934 18.078 19.000 0.020 0.000 1.094 122 A HN 0.343 nan 8.150 nan 0.000 0.561 123 Y N 2.750 123.053 120.300 0.004 0.000 2.224 123 Y HA -0.232 4.317 4.550 -0.002 0.000 0.289 123 Y C 2.723 178.629 175.900 0.009 0.000 1.146 123 Y CA 1.957 60.058 58.100 0.002 0.000 1.182 123 Y CB -0.298 38.169 38.460 0.012 0.000 0.983 123 Y HN 0.409 nan 8.280 nan 0.000 0.524 124 S N -0.127 115.544 115.700 -0.048 0.000 2.402 124 S HA -0.266 4.203 4.470 -0.002 0.000 0.233 124 S C 1.971 176.456 174.600 -0.192 0.000 1.030 124 S CA 1.485 59.659 58.200 -0.044 0.000 1.003 124 S CB -1.164 62.172 63.200 0.228 0.000 0.813 124 S HN 0.472 nan 8.310 nan 0.000 0.477 125 L N 1.813 122.825 121.223 -0.351 0.000 2.056 125 L HA 0.046 4.385 4.340 -0.002 0.000 0.207 125 L C 2.493 179.140 176.870 -0.372 0.000 1.078 125 L CA 1.408 55.906 54.840 -0.570 0.000 0.749 125 L CB -0.770 40.930 42.059 -0.598 0.000 0.901 125 L HN 0.238 nan 8.230 nan 0.000 0.433 126 V N 0.177 119.848 119.914 -0.405 0.000 2.295 126 V HA -0.302 3.817 4.120 -0.002 0.000 0.246 126 V C 2.828 178.662 176.094 -0.434 0.000 1.049 126 V CA 1.680 63.750 62.300 -0.383 0.000 1.024 126 V CB -1.535 30.057 31.823 -0.385 0.000 0.648 126 V HN 0.600 nan 8.190 nan 0.000 0.447 127 A N 0.550 122.968 122.820 -0.670 0.000 1.917 127 A HA -0.195 4.124 4.320 -0.002 0.000 0.219 127 A C 2.410 179.844 177.584 -0.250 0.000 1.182 127 A CA 2.675 54.462 52.037 -0.417 0.000 0.633 127 A CB -0.811 17.981 19.000 -0.346 0.000 0.819 127 A HN 0.702 nan 8.150 nan 0.000 0.448 128 V N -2.967 116.832 119.914 -0.192 0.000 2.488 128 V HA 0.151 4.270 4.120 -0.002 0.000 0.246 128 V C 2.500 178.432 176.094 -0.270 0.000 1.046 128 V CA 1.463 63.676 62.300 -0.145 0.000 1.053 128 V CB -1.271 30.643 31.823 0.152 0.000 0.679 128 V HN 0.519 nan 8.190 nan 0.000 0.458 129 A N 0.974 123.672 122.820 -0.203 0.000 1.908 129 A HA -0.226 4.092 4.320 -0.002 0.000 0.218 129 A C 2.505 179.961 177.584 -0.213 0.000 1.181 129 A CA 2.283 54.217 52.037 -0.171 0.000 0.627 129 A CB -0.740 18.177 19.000 -0.137 0.000 0.818 129 A HN 0.616 nan 8.150 nan 0.000 0.445 130 R N -0.479 119.885 120.500 -0.227 0.000 2.083 130 R HA -0.139 4.199 4.340 -0.002 0.000 0.237 130 R C 2.384 178.517 176.300 -0.278 0.000 1.137 130 R CA 1.796 57.776 56.100 -0.200 0.000 0.951 130 R CB -0.246 29.960 30.300 -0.157 0.000 0.851 130 R HN 0.526 nan 8.270 nan 0.000 0.434 131 R N -0.413 119.814 120.500 -0.454 0.000 2.115 131 R HA -0.012 4.327 4.340 -0.002 0.000 0.230 131 R C 2.243 178.076 176.300 -0.778 0.000 1.111 131 R CA 1.141 56.843 56.100 -0.663 0.000 0.976 131 R CB -0.158 29.552 30.300 -0.984 0.000 0.870 131 R HN 0.270 nan 8.270 nan 0.000 0.445 132 A N 1.051 123.409 122.820 -0.770 0.000 1.968 132 A HA -0.167 4.152 4.320 -0.002 0.000 0.217 132 A C 1.982 179.489 177.584 -0.128 0.000 1.169 132 A CA 1.045 52.901 52.037 -0.302 0.000 0.638 132 A CB -0.320 18.652 19.000 -0.046 0.000 0.812 132 A HN 0.393 nan 8.150 nan 0.000 0.446 133 E N 0.314 120.423 120.200 -0.151 0.000 2.086 133 E HA -0.216 4.133 4.350 -0.002 0.000 0.205 133 E C -0.659 175.903 176.600 -0.062 0.000 1.027 133 E CA 1.976 58.322 56.400 -0.091 0.000 0.830 133 E CB -0.696 28.947 29.700 -0.096 0.000 0.751 133 E HN 0.491 nan 8.360 nan 0.000 0.456 134 P HA -0.126 nan 4.420 nan 0.000 0.222 134 P C 1.337 178.628 177.300 -0.014 0.000 1.147 134 P CA 1.100 64.177 63.100 -0.038 0.000 0.790 134 P CB -0.066 31.610 31.700 -0.040 0.000 0.780 135 L N -1.551 119.673 121.223 0.002 0.000 2.307 135 L HA 0.091 4.430 4.340 -0.002 0.000 0.211 135 L C 1.409 178.292 176.870 0.021 0.000 1.099 135 L CA 0.036 54.897 54.840 0.034 0.000 0.816 135 L CB -0.524 41.592 42.059 0.095 0.000 0.952 135 L HN -0.077 nan 8.230 nan 0.000 0.455 136 L N 1.542 122.769 121.223 0.007 0.000 2.477 136 L HA 0.074 4.412 4.340 -0.002 0.000 0.272 136 L C 0.531 177.388 176.870 -0.022 0.000 1.157 136 L CA 0.174 55.011 54.840 -0.004 0.000 0.889 136 L CB 0.304 42.362 42.059 -0.002 0.000 1.158 136 L HN 0.176 nan 8.230 nan 0.000 0.473 137 R N 2.324 122.800 120.500 -0.041 0.000 2.560 137 R HA 0.162 4.501 4.340 -0.002 0.000 0.270 137 R C 0.142 176.419 176.300 -0.039 0.000 1.074 137 R CA -0.891 55.181 56.100 -0.047 0.000 1.140 137 R CB 0.635 30.891 30.300 -0.073 0.000 1.073 137 R HN 0.473 nan 8.270 nan 0.000 0.527 138 E N 0.779 120.960 120.200 -0.031 0.000 2.452 138 E HA -0.080 4.269 4.350 -0.002 0.000 0.261 138 E C 0.723 177.311 176.600 -0.019 0.000 0.987 138 E CA 1.459 57.845 56.400 -0.022 0.000 0.926 138 E CB 0.726 30.415 29.700 -0.020 0.000 0.934 138 E HN 0.806 nan 8.360 nan 0.000 0.452 139 G N 2.884 111.682 108.800 -0.004 0.000 2.199 139 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.254 139 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.254 139 G C 0.616 175.552 174.900 0.059 0.000 0.982 139 G CA 0.317 45.428 45.100 0.018 0.000 0.632 139 G HN 0.837 nan 8.290 nan 0.000 0.529 140 G N -0.466 108.353 108.800 0.031 0.000 2.621 140 G HA2 0.743 4.702 3.960 -0.002 0.000 0.271 140 G HA3 0.743 4.702 3.960 -0.002 0.000 0.271 140 G C 0.366 175.337 174.900 0.118 0.000 1.236 140 G CA 0.160 45.298 45.100 0.065 0.000 0.958 140 G HN 1.585 nan 8.290 nan 0.000 0.512 141 G N -1.584 107.319 108.800 0.172 0.000 2.632 141 G HA2 0.495 4.454 3.960 -0.002 0.000 0.292 141 G HA3 0.495 4.454 3.960 -0.002 0.000 0.292 141 G C -1.431 173.545 174.900 0.127 0.000 1.465 141 G CA -0.783 44.392 45.100 0.126 0.000 0.824 141 G HN 0.629 nan 8.290 nan 0.000 0.509 142 I N 0.537 121.151 120.570 0.073 0.000 2.509 142 I HA 0.642 4.810 4.170 -0.002 0.000 0.293 142 I C -0.643 175.505 176.117 0.051 0.000 1.020 142 I CA -1.321 60.022 61.300 0.072 0.000 1.088 142 I CB 2.139 40.165 38.000 0.043 0.000 1.267 142 I HN 0.349 nan 8.210 nan 0.000 0.430 143 V N 5.131 125.085 119.914 0.067 0.000 2.638 143 V HA 0.597 4.716 4.120 -0.002 0.000 0.306 143 V C -0.502 175.651 176.094 0.099 0.000 1.052 143 V CA 0.050 62.384 62.300 0.056 0.000 0.885 143 V CB 2.288 34.128 31.823 0.029 0.000 0.999 143 V HN 0.885 nan 8.190 nan 0.000 0.424 144 T N 5.864 120.477 114.554 0.098 0.000 2.905 144 T HA 0.765 5.114 4.350 -0.002 0.000 0.283 144 T C -1.176 173.593 174.700 0.114 0.000 1.031 144 T CA -0.540 61.659 62.100 0.165 0.000 1.002 144 T CB 1.414 70.392 68.868 0.183 0.000 1.200 144 T HN 0.589 nan 8.240 nan 0.000 0.560 145 L N 1.596 122.899 121.223 0.134 0.000 2.362 145 L HA 0.676 5.014 4.340 -0.002 0.000 0.275 145 L C 0.108 177.043 176.870 0.107 0.000 0.998 145 L CA -0.550 54.345 54.840 0.092 0.000 0.820 145 L CB 2.270 44.377 42.059 0.080 0.000 1.270 145 L HN 0.671 nan 8.230 nan 0.000 0.415 146 T N 0.694 115.298 114.554 0.084 0.000 2.669 146 T HA 0.640 4.989 4.350 -0.002 0.000 0.283 146 T C -2.032 172.777 174.700 0.181 0.000 1.019 146 T CA -0.332 61.840 62.100 0.119 0.000 1.039 146 T CB 1.486 70.386 68.868 0.053 0.000 1.374 146 T HN 0.391 nan 8.240 nan 0.000 0.523 147 Y N 0.585 120.901 120.300 0.026 0.000 2.544 147 Y HA 0.392 4.941 4.550 -0.002 0.000 0.342 147 Y C 0.356 176.290 175.900 0.057 0.000 1.062 147 Y CA -1.645 56.465 58.100 0.017 0.000 1.023 147 Y CB 1.128 39.545 38.460 -0.071 0.000 1.308 147 Y HN 0.761 nan 8.280 nan 0.000 0.457 148 Y N 2.726 122.615 120.300 -0.684 0.000 2.483 148 Y HA 0.099 4.648 4.550 -0.002 0.000 0.291 148 Y C 1.610 177.331 175.900 -0.298 0.000 1.143 148 Y CA 1.232 59.148 58.100 -0.308 0.000 1.289 148 Y CB -0.412 37.987 38.460 -0.102 0.000 0.983 148 Y HN 0.573 nan 8.280 nan 0.000 0.556 149 A N 1.105 123.303 122.820 -1.036 0.000 2.131 149 A HA -0.214 4.105 4.320 -0.002 0.000 0.220 149 A C 2.415 179.882 177.584 -0.195 0.000 1.158 149 A CA 1.647 53.304 52.037 -0.634 0.000 0.665 149 A CB -1.176 17.594 19.000 -0.384 0.000 0.795 149 A HN 0.722 nan 8.150 nan 0.000 0.460 150 S N -0.238 115.414 115.700 -0.080 0.000 2.400 150 S HA -0.177 4.292 4.470 -0.002 0.000 0.232 150 S C 1.481 176.068 174.600 -0.022 0.000 1.025 150 S CA 1.476 59.675 58.200 -0.001 0.000 0.993 150 S CB -0.209 63.015 63.200 0.041 0.000 0.808 150 S HN 0.639 nan 8.310 nan 0.000 0.478 151 E N 0.449 120.626 120.200 -0.038 0.000 2.340 151 E HA 0.254 4.603 4.350 -0.002 0.000 0.198 151 E C -0.054 176.519 176.600 -0.046 0.000 0.961 151 E CA 0.467 56.866 56.400 -0.002 0.000 0.905 151 E CB 0.279 30.025 29.700 0.076 0.000 0.884 151 E HN 0.395 nan 8.360 nan 0.000 0.491 152 K N 1.067 121.375 120.400 -0.155 0.000 2.375 152 K HA 0.401 4.720 4.320 -0.002 0.000 0.249 152 K C -0.444 176.018 176.600 -0.231 0.000 0.942 152 K CA -0.927 55.262 56.287 -0.163 0.000 0.806 152 K CB 2.847 35.274 32.500 -0.122 0.000 1.227 152 K HN -0.216 nan 8.250 nan 0.000 0.430 153 V N 2.394 122.238 119.914 -0.117 0.000 2.439 153 V HA 0.126 4.245 4.120 -0.002 0.000 0.271 153 V C 0.003 176.051 176.094 -0.078 0.000 1.040 153 V CA -0.573 61.678 62.300 -0.083 0.000 1.002 153 V CB 0.935 32.743 31.823 -0.024 0.000 1.000 153 V HN 0.348 nan 8.190 nan 0.000 0.477 154 V N 8.158 128.028 119.914 -0.073 0.000 2.326 154 V HA 0.310 4.429 4.120 -0.002 0.000 0.281 154 V C -2.176 173.978 176.094 0.099 0.000 1.015 154 V CA -1.935 60.370 62.300 0.008 0.000 0.823 154 V CB 1.439 33.246 31.823 -0.027 0.000 1.009 154 V HN 0.748 nan 8.190 nan 0.000 0.436 155 P HA 0.071 nan 4.420 nan 0.000 0.263 155 P C 0.542 177.925 177.300 0.139 0.000 1.175 155 P CA 0.315 63.478 63.100 0.105 0.000 0.761 155 P CB 0.289 32.042 31.700 0.089 0.000 0.794 156 K N 0.751 121.233 120.400 0.136 0.000 3.610 156 K HA -0.263 4.056 4.320 -0.002 0.000 0.283 156 K C 1.119 177.827 176.600 0.179 0.000 1.210 156 K CA 1.381 57.751 56.287 0.139 0.000 1.026 156 K CB -2.285 30.290 32.500 0.125 0.000 1.295 156 K HN 0.526 nan 8.250 nan 0.000 0.468 157 Y N 1.881 122.222 120.300 0.067 0.000 2.395 157 Y HA -0.117 4.432 4.550 -0.002 0.000 0.293 157 Y C 1.298 177.214 175.900 0.026 0.000 1.123 157 Y CA 1.646 59.782 58.100 0.060 0.000 1.227 157 Y CB 0.208 38.735 38.460 0.112 0.000 1.012 157 Y HN 0.275 nan 8.280 nan 0.000 0.552 158 N N -0.857 117.895 118.700 0.087 0.000 1.156 158 N HA -0.356 4.382 4.740 -0.002 0.000 0.125 158 N C 1.240 176.710 175.510 -0.066 0.000 0.726 158 N CA 1.857 54.940 53.050 0.055 0.000 0.887 158 N CB -1.511 37.057 38.487 0.135 0.000 1.163 158 N HN 0.237 nan 8.380 nan 0.000 0.564 159 V N 0.393 120.354 119.914 0.077 0.000 2.688 159 V HA -0.201 3.918 4.120 -0.002 0.000 0.256 159 V C 2.346 178.292 176.094 -0.246 0.000 1.084 159 V CA 2.633 64.935 62.300 0.004 0.000 1.103 159 V CB -0.414 31.416 31.823 0.011 0.000 0.688 159 V HN 0.520 nan 8.190 nan 0.000 0.480 160 M N 0.316 119.685 119.600 -0.385 0.000 2.254 160 M HA 0.080 4.558 4.480 -0.002 0.000 0.265 160 M C 2.030 178.137 176.300 -0.323 0.000 1.066 160 M CA 1.980 56.950 55.300 -0.549 0.000 1.123 160 M CB -0.735 31.207 32.600 -1.098 0.000 1.388 160 M HN 0.355 nan 8.290 nan 0.000 0.425 161 A N -0.123 122.623 122.820 -0.124 0.000 1.902 161 A HA -0.136 4.183 4.320 -0.002 0.000 0.217 161 A C 1.989 179.570 177.584 -0.006 0.000 1.181 161 A CA 1.823 53.960 52.037 0.168 0.000 0.623 161 A CB -0.904 18.171 19.000 0.124 0.000 0.818 161 A HN 0.480 nan 8.150 nan 0.000 0.443 162 I N 0.057 120.548 120.570 -0.131 0.000 2.252 162 I HA -0.163 4.005 4.170 -0.002 0.000 0.245 162 I C 2.859 178.906 176.117 -0.116 0.000 1.102 162 I CA 1.186 62.415 61.300 -0.118 0.000 1.385 162 I CB -0.639 37.291 38.000 -0.116 0.000 1.064 162 I HN 0.299 nan 8.210 nan 0.000 0.414 163 A N 0.118 122.831 122.820 -0.179 0.000 1.933 163 A HA -0.192 4.126 4.320 -0.002 0.000 0.218 163 A C 2.265 179.828 177.584 -0.036 0.000 1.175 163 A CA 1.499 53.446 52.037 -0.149 0.000 0.628 163 A CB -0.393 18.501 19.000 -0.177 0.000 0.814 163 A HN 0.208 nan 8.150 nan 0.000 0.444 164 K N -0.071 120.341 120.400 0.020 0.000 2.103 164 K HA 0.057 4.376 4.320 -0.002 0.000 0.204 164 K C 2.238 178.872 176.600 0.057 0.000 1.052 164 K CA 1.197 57.533 56.287 0.082 0.000 0.945 164 K CB -0.877 31.734 32.500 0.185 0.000 0.722 164 K HN 0.445 nan 8.250 nan 0.000 0.443 165 A N 1.716 124.559 122.820 0.039 0.000 1.883 165 A HA -0.133 4.186 4.320 -0.002 0.000 0.217 165 A C 2.450 180.056 177.584 0.037 0.000 1.186 165 A CA 2.276 54.336 52.037 0.037 0.000 0.624 165 A CB -0.715 18.302 19.000 0.029 0.000 0.822 165 A HN 0.291 nan 8.150 nan 0.000 0.444 166 A N -0.669 122.163 122.820 0.020 0.000 1.908 166 A HA -0.065 4.253 4.320 -0.002 0.000 0.218 166 A C 2.156 179.755 177.584 0.024 0.000 1.181 166 A CA 1.791 53.840 52.037 0.019 0.000 0.627 166 A CB -0.653 18.343 19.000 -0.007 0.000 0.818 166 A HN 0.657 nan 8.150 nan 0.000 0.445 167 L N 0.086 121.324 121.223 0.026 0.000 2.012 167 L HA -0.183 4.155 4.340 -0.002 0.000 0.210 167 L C 2.282 179.173 176.870 0.036 0.000 1.073 167 L CA 2.515 57.373 54.840 0.029 0.000 0.748 167 L CB -0.604 41.487 42.059 0.054 0.000 0.891 167 L HN 0.537 nan 8.230 nan 0.000 0.431 168 E N -0.655 119.573 120.200 0.048 0.000 2.077 168 E HA -0.204 4.145 4.350 -0.002 0.000 0.193 168 E C 2.173 178.819 176.600 0.075 0.000 0.989 168 E CA 1.060 57.492 56.400 0.053 0.000 0.800 168 E CB -0.342 29.389 29.700 0.052 0.000 0.746 168 E HN 0.646 nan 8.360 nan 0.000 0.452 169 A N 1.052 123.924 122.820 0.085 0.000 1.933 169 A HA -0.193 4.126 4.320 -0.002 0.000 0.218 169 A C 2.337 180.023 177.584 0.169 0.000 1.175 169 A CA 1.665 53.782 52.037 0.133 0.000 0.628 169 A CB -0.447 18.614 19.000 0.102 0.000 0.814 169 A HN 0.120 nan 8.150 nan 0.000 0.444 170 S N -0.434 115.320 115.700 0.091 0.000 2.368 170 S HA -0.133 4.336 4.470 -0.002 0.000 0.225 170 S C 1.866 176.525 174.600 0.097 0.000 1.030 170 S CA 1.370 59.615 58.200 0.075 0.000 0.999 170 S CB -0.495 62.707 63.200 0.003 0.000 0.844 170 S HN 0.344 nan 8.310 nan 0.000 0.459 171 V N 2.048 122.002 119.914 0.067 0.000 2.332 171 V HA -0.210 3.909 4.120 -0.002 0.000 0.248 171 V C 2.478 178.623 176.094 0.085 0.000 1.055 171 V CA 1.708 64.042 62.300 0.056 0.000 1.038 171 V CB -0.603 31.243 31.823 0.038 0.000 0.651 171 V HN 0.393 nan 8.190 nan 0.000 0.450 172 R N -1.516 119.052 120.500 0.113 0.000 2.075 172 R HA -0.147 4.192 4.340 -0.002 0.000 0.232 172 R C 2.313 178.663 176.300 0.082 0.000 1.126 172 R CA 1.871 58.021 56.100 0.082 0.000 0.963 172 R CB -0.438 29.903 30.300 0.069 0.000 0.858 172 R HN 0.514 nan 8.270 nan 0.000 0.435 173 Y N 0.886 121.229 120.300 0.072 0.000 2.200 173 Y HA -0.137 4.412 4.550 -0.002 0.000 0.290 173 Y C 2.221 178.197 175.900 0.127 0.000 1.137 173 Y CA 1.131 59.304 58.100 0.122 0.000 1.163 173 Y CB -0.078 38.436 38.460 0.090 0.000 0.988 173 Y HN -0.021 nan 8.280 nan 0.000 0.518 174 L N -1.175 120.166 121.223 0.195 0.000 2.093 174 L HA -0.207 4.131 4.340 -0.002 0.000 0.208 174 L C 2.657 179.559 176.870 0.052 0.000 1.085 174 L CA 0.901 55.794 54.840 0.088 0.000 0.755 174 L CB -0.799 41.280 42.059 0.033 0.000 0.904 174 L HN 0.207 nan 8.230 nan 0.000 0.435 175 A N -0.264 122.596 122.820 0.065 0.000 1.877 175 A HA -0.300 4.019 4.320 -0.002 0.000 0.216 175 A C 2.225 179.844 177.584 0.058 0.000 1.186 175 A CA 1.749 53.814 52.037 0.046 0.000 0.620 175 A CB -0.945 18.083 19.000 0.047 0.000 0.822 175 A HN 0.480 nan 8.150 nan 0.000 0.443 176 Y N 1.055 121.326 120.300 -0.048 0.000 2.128 176 Y HA -0.215 4.334 4.550 -0.002 0.000 0.284 176 Y C 2.095 177.975 175.900 -0.033 0.000 1.154 176 Y CA 2.305 60.364 58.100 -0.067 0.000 1.149 176 Y CB -0.442 37.931 38.460 -0.144 0.000 0.976 176 Y HN 0.497 nan 8.280 nan 0.000 0.505 177 E N -0.331 119.732 120.200 -0.228 0.000 2.216 177 E HA -0.045 4.304 4.350 -0.002 0.000 0.192 177 E C 1.906 178.389 176.600 -0.196 0.000 0.988 177 E CA 0.991 57.200 56.400 -0.318 0.000 0.834 177 E CB -0.050 29.576 29.700 -0.124 0.000 0.772 177 E HN 0.480 nan 8.360 nan 0.000 0.479 178 L N -0.157 121.000 121.223 -0.110 0.000 2.585 178 L HA 0.165 4.504 4.340 -0.002 0.000 0.226 178 L C 2.266 179.094 176.870 -0.070 0.000 1.113 178 L CA 0.083 54.876 54.840 -0.078 0.000 0.876 178 L CB 0.108 42.140 42.059 -0.045 0.000 1.072 178 L HN 0.150 nan 8.230 nan 0.000 0.468 179 G N 1.405 110.159 108.800 -0.078 0.000 2.418 179 G HA2 -0.169 3.790 3.960 -0.002 0.000 0.217 179 G HA3 -0.169 3.790 3.960 -0.002 0.000 0.217 179 G C -0.612 174.257 174.900 -0.053 0.000 1.158 179 G CA 0.569 45.639 45.100 -0.050 0.000 0.771 179 G HN 0.296 nan 8.290 nan 0.000 0.545 180 P HA -0.052 nan 4.420 nan 0.000 0.217 180 P C 1.552 178.823 177.300 -0.048 0.000 1.148 180 P CA 1.198 64.259 63.100 -0.065 0.000 0.828 180 P CB 0.059 31.703 31.700 -0.092 0.000 0.783 181 K N -1.000 119.369 120.400 -0.051 0.000 2.487 181 K HA 0.112 4.431 4.320 -0.002 0.000 0.192 181 K C 0.827 177.410 176.600 -0.029 0.000 1.027 181 K CA 0.637 56.900 56.287 -0.040 0.000 1.054 181 K CB -0.563 31.910 32.500 -0.045 0.000 0.824 181 K HN 0.122 nan 8.250 nan 0.000 0.510 182 G N 0.883 109.667 108.800 -0.026 0.000 2.176 182 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.252 182 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.252 182 G C -0.261 174.633 174.900 -0.010 0.000 1.024 182 G CA 0.325 45.415 45.100 -0.016 0.000 0.755 182 G HN 0.163 nan 8.290 nan 0.000 0.507 183 V N 0.466 120.372 119.914 -0.013 0.000 2.435 183 V HA 0.621 4.739 4.120 -0.002 0.000 0.290 183 V C 0.744 176.837 176.094 -0.001 0.000 1.030 183 V CA -0.785 61.514 62.300 -0.002 0.000 0.881 183 V CB 1.569 33.387 31.823 -0.007 0.000 0.983 183 V HN 0.418 nan 8.190 nan 0.000 0.445 184 R N 2.767 123.273 120.500 0.009 0.000 2.668 184 R HA 0.838 5.177 4.340 -0.002 0.000 0.279 184 R C -1.442 174.864 176.300 0.010 0.000 0.976 184 R CA -0.730 55.372 56.100 0.003 0.000 0.978 184 R CB 2.183 32.477 30.300 -0.010 0.000 1.133 184 R HN 0.494 nan 8.270 nan 0.000 0.484 185 V N 2.475 122.395 119.914 0.010 0.000 2.577 185 V HA 0.434 4.552 4.120 -0.002 0.000 0.303 185 V C -0.582 175.521 176.094 0.015 0.000 1.042 185 V CA -0.895 61.413 62.300 0.014 0.000 0.872 185 V CB 1.831 33.662 31.823 0.014 0.000 0.998 185 V HN 0.799 nan 8.190 nan 0.000 0.423 186 N N 1.826 120.535 118.700 0.015 0.000 2.525 186 N HA 0.817 5.556 4.740 -0.002 0.000 0.270 186 N C -0.915 174.607 175.510 0.021 0.000 1.321 186 N CA -0.477 52.584 53.050 0.018 0.000 0.797 186 N CB 2.773 41.268 38.487 0.013 0.000 1.529 186 N HN 0.782 nan 8.380 nan 0.000 0.491 187 A N 0.737 123.566 122.820 0.015 0.000 2.350 187 A HA 0.728 5.047 4.320 -0.002 0.000 0.324 187 A C -0.603 176.968 177.584 -0.020 0.000 1.118 187 A CA -0.563 51.478 52.037 0.006 0.000 0.783 187 A CB 0.648 19.647 19.000 -0.003 0.000 1.236 187 A HN 0.588 nan 8.150 nan 0.000 0.457 188 I N 1.684 122.245 120.570 -0.015 0.000 2.312 188 I HA 0.225 4.394 4.170 -0.002 0.000 0.290 188 I C 0.576 176.637 176.117 -0.094 0.000 1.008 188 I CA -0.091 61.186 61.300 -0.038 0.000 1.226 188 I CB 1.842 39.849 38.000 0.010 0.000 1.371 188 I HN 0.536 nan 8.210 nan 0.000 0.468 189 S N 6.101 121.646 115.700 -0.259 0.000 2.473 189 S HA 0.577 5.045 4.470 -0.002 0.000 0.312 189 S C 0.119 174.637 174.600 -0.138 0.000 1.087 189 S CA -0.654 57.341 58.200 -0.343 0.000 1.077 189 S CB 0.031 62.607 63.200 -1.039 0.000 1.065 189 S HN 0.641 nan 8.310 nan 0.000 0.510 190 A N 4.179 127.020 122.820 0.034 0.000 2.354 190 A HA 0.705 5.024 4.320 -0.002 0.000 0.269 190 A C 0.932 178.639 177.584 0.205 0.000 1.109 190 A CA -0.225 51.872 52.037 0.100 0.000 0.800 190 A CB 0.226 19.284 19.000 0.097 0.000 1.045 190 A HN 0.873 nan 8.150 nan 0.000 0.489 191 G N 0.931 109.833 108.800 0.170 0.000 2.653 191 G HA2 0.478 4.437 3.960 -0.002 0.000 0.265 191 G HA3 0.478 4.437 3.960 -0.002 0.000 0.265 191 G C -2.651 172.352 174.900 0.172 0.000 1.237 191 G CA -1.178 44.034 45.100 0.187 0.000 0.946 191 G HN 0.544 nan 8.290 nan 0.000 0.522 192 P HA 0.230 nan 4.420 nan 0.000 0.264 192 P C -0.571 176.944 177.300 0.358 0.000 1.193 192 P CA -0.002 63.236 63.100 0.231 0.000 0.763 192 P CB 0.954 32.688 31.700 0.057 0.000 0.810 193 V N 5.102 125.248 119.914 0.386 0.000 2.735 193 V HA 0.353 4.471 4.120 -0.002 0.000 0.310 193 V C 0.558 176.767 176.094 0.193 0.000 1.061 193 V CA -0.806 61.676 62.300 0.304 0.000 0.913 193 V CB 2.304 34.221 31.823 0.156 0.000 1.005 193 V HN 0.363 nan 8.190 nan 0.000 0.428 194 R N 2.605 123.163 120.500 0.095 0.000 3.268 194 R HA 0.300 4.639 4.340 -0.002 0.000 0.217 194 R C 0.427 176.639 176.300 -0.148 0.000 1.568 194 R CA -0.092 55.929 56.100 -0.132 0.000 1.322 194 R CB 0.047 30.247 30.300 -0.166 0.000 1.280 194 R HN 0.929 nan 8.270 nan 0.000 0.667 195 T N -3.379 111.057 114.554 -0.197 0.000 2.923 195 T HA 0.133 4.482 4.350 -0.002 0.000 0.281 195 T C 1.214 175.806 174.700 -0.180 0.000 0.995 195 T CA -0.917 61.101 62.100 -0.136 0.000 0.985 195 T CB 1.591 70.406 68.868 -0.088 0.000 1.114 195 T HN 0.070 nan 8.240 nan 0.000 0.548 196 V N 0.952 120.794 119.914 -0.119 0.000 2.490 196 V HA -0.039 4.080 4.120 -0.002 0.000 0.250 196 V C 2.819 178.840 176.094 -0.122 0.000 1.061 196 V CA 2.469 64.703 62.300 -0.110 0.000 1.064 196 V CB -1.334 30.447 31.823 -0.070 0.000 0.670 196 V HN 1.048 nan 8.190 nan 0.000 0.461 197 A N -0.302 122.450 122.820 -0.113 0.000 1.972 197 A HA -0.052 4.266 4.320 -0.002 0.000 0.219 197 A C 2.446 179.918 177.584 -0.188 0.000 1.169 197 A CA 1.822 53.800 52.037 -0.099 0.000 0.635 197 A CB -0.874 18.094 19.000 -0.055 0.000 0.810 197 A HN 0.788 nan 8.150 nan 0.000 0.446 198 A N 0.365 122.967 122.820 -0.363 0.000 1.958 198 A HA -0.267 4.051 4.320 -0.002 0.000 0.221 198 A C 2.134 179.424 177.584 -0.490 0.000 1.178 198 A CA 1.871 53.461 52.037 -0.744 0.000 0.642 198 A CB -0.533 17.586 19.000 -1.469 0.000 0.816 198 A HN 0.601 nan 8.150 nan 0.000 0.453 199 R N -0.203 120.120 120.500 -0.295 0.000 2.241 199 R HA -0.026 4.313 4.340 -0.002 0.000 0.224 199 R C 1.827 178.088 176.300 -0.065 0.000 1.101 199 R CA 1.210 57.227 56.100 -0.139 0.000 0.995 199 R CB -0.263 29.978 30.300 -0.098 0.000 0.870 199 R HN 0.451 nan 8.270 nan 0.000 0.463 200 S N 0.280 115.938 115.700 -0.071 0.000 2.562 200 S HA 0.165 4.634 4.470 -0.002 0.000 0.221 200 S C 0.577 175.171 174.600 -0.010 0.000 0.975 200 S CA 0.285 58.463 58.200 -0.037 0.000 0.918 200 S CB 0.216 63.387 63.200 -0.048 0.000 0.772 200 S HN 0.151 nan 8.310 nan 0.000 0.531 201 I N 3.105 123.696 120.570 0.035 0.000 2.328 201 I HA 0.286 4.455 4.170 -0.002 0.000 0.287 201 I C -2.698 173.508 176.117 0.148 0.000 1.012 201 I CA -2.630 58.747 61.300 0.128 0.000 1.195 201 I CB 1.376 39.531 38.000 0.258 0.000 1.350 201 I HN -0.186 nan 8.210 nan 0.000 0.464 202 P HA 0.053 nan 4.420 nan 0.000 0.264 202 P C 0.841 178.217 177.300 0.128 0.000 1.193 202 P CA 0.583 63.744 63.100 0.102 0.000 0.763 202 P CB 0.600 32.347 31.700 0.078 0.000 0.810 203 G N 2.616 111.489 108.800 0.121 0.000 2.148 203 G HA2 -0.360 3.599 3.960 -0.002 0.000 0.254 203 G HA3 -0.360 3.599 3.960 -0.002 0.000 0.254 203 G C 0.674 175.650 174.900 0.128 0.000 0.981 203 G CA 0.192 45.357 45.100 0.108 0.000 0.670 203 G HN 0.526 nan 8.290 nan 0.000 0.528 204 F N 2.249 122.223 119.950 0.040 0.000 2.154 204 F HA -0.153 4.373 4.527 -0.002 0.000 0.301 204 F C 2.784 178.619 175.800 0.059 0.000 1.087 204 F CA 3.028 61.052 58.000 0.040 0.000 1.274 204 F CB -0.328 38.678 39.000 0.010 0.000 1.009 204 F HN 0.350 nan 8.300 nan 0.000 0.485 205 T N -1.844 112.806 114.554 0.160 0.000 2.746 205 T HA -0.212 4.136 4.350 -0.002 0.000 0.267 205 T C 1.976 176.680 174.700 0.006 0.000 1.039 205 T CA 1.517 63.664 62.100 0.078 0.000 1.142 205 T CB -0.593 68.338 68.868 0.105 0.000 0.866 205 T HN 0.318 nan 8.240 nan 0.000 0.444 206 K N 0.797 121.202 120.400 0.007 0.000 2.044 206 K HA -0.041 4.278 4.320 -0.002 0.000 0.210 206 K C 2.517 179.081 176.600 -0.060 0.000 1.049 206 K CA 1.905 58.189 56.287 -0.005 0.000 0.927 206 K CB -0.428 32.083 32.500 0.017 0.000 0.713 206 K HN 0.409 nan 8.250 nan 0.000 0.443 207 M N -0.579 118.946 119.600 -0.127 0.000 2.108 207 M HA -0.231 4.248 4.480 -0.002 0.000 0.261 207 M C 2.194 178.317 176.300 -0.295 0.000 1.066 207 M CA 1.658 56.839 55.300 -0.198 0.000 1.107 207 M CB -0.479 31.973 32.600 -0.248 0.000 1.356 207 M HN 0.166 nan 8.290 nan 0.000 0.406 208 Y N 1.484 121.457 120.300 -0.545 0.000 2.145 208 Y HA -0.277 4.272 4.550 -0.002 0.000 0.286 208 Y C 1.990 177.751 175.900 -0.232 0.000 1.145 208 Y CA 1.903 59.726 58.100 -0.461 0.000 1.148 208 Y CB -0.211 37.962 38.460 -0.478 0.000 0.981 208 Y HN 0.233 nan 8.280 nan 0.000 0.507 209 D N -0.479 119.890 120.400 -0.051 0.000 2.178 209 D HA -0.126 4.513 4.640 -0.002 0.000 0.202 209 D C 2.201 178.440 176.300 -0.102 0.000 0.974 209 D CA 0.782 54.749 54.000 -0.055 0.000 0.841 209 D CB -0.161 40.656 40.800 0.029 0.000 0.953 209 D HN 0.262 nan 8.370 nan 0.000 0.478 210 R N 0.642 121.081 120.500 -0.103 0.000 2.081 210 R HA -0.059 4.280 4.340 -0.002 0.000 0.235 210 R C 2.398 178.641 176.300 -0.095 0.000 1.131 210 R CA 0.378 56.438 56.100 -0.067 0.000 0.960 210 R CB -1.004 29.275 30.300 -0.036 0.000 0.856 210 R HN 0.175 nan 8.270 nan 0.000 0.436 211 V N 1.321 121.075 119.914 -0.267 0.000 2.261 211 V HA -0.248 3.871 4.120 -0.002 0.000 0.246 211 V C 2.579 178.566 176.094 -0.178 0.000 1.047 211 V CA 1.938 64.028 62.300 -0.350 0.000 1.015 211 V CB -0.980 30.501 31.823 -0.571 0.000 0.642 211 V HN 0.335 nan 8.190 nan 0.000 0.446 212 A N -0.797 121.880 122.820 -0.239 0.000 1.948 212 A HA -0.341 3.978 4.320 -0.002 0.000 0.220 212 A C 2.152 179.692 177.584 -0.074 0.000 1.177 212 A CA 2.305 54.243 52.037 -0.165 0.000 0.636 212 A CB -0.513 18.376 19.000 -0.184 0.000 0.815 212 A HN 0.675 nan 8.150 nan 0.000 0.449 213 Q N -1.502 118.267 119.800 -0.051 0.000 2.187 213 Q HA -0.064 4.275 4.340 -0.002 0.000 0.199 213 Q C 1.996 177.999 176.000 0.004 0.000 0.957 213 Q CA 1.732 57.525 55.803 -0.017 0.000 0.857 213 Q CB -0.027 28.707 28.738 -0.007 0.000 0.929 213 Q HN 0.874 nan 8.270 nan 0.000 0.453 214 T N -3.730 110.846 114.554 0.037 0.000 2.975 214 T HA 0.438 4.787 4.350 -0.002 0.000 0.261 214 T C 0.628 175.364 174.700 0.060 0.000 0.984 214 T CA 0.051 62.182 62.100 0.053 0.000 0.911 214 T CB 0.317 69.238 68.868 0.089 0.000 1.127 214 T HN 0.135 nan 8.240 nan 0.000 0.514 215 A N 2.866 125.752 122.820 0.110 0.000 2.498 215 A HA 0.500 4.819 4.320 -0.002 0.000 0.239 215 A C -0.906 176.683 177.584 0.009 0.000 1.068 215 A CA -1.040 51.051 52.037 0.089 0.000 0.766 215 A CB 0.040 19.091 19.000 0.084 0.000 1.003 215 A HN 0.179 nan 8.150 nan 0.000 0.497 216 P HA -0.185 nan 4.420 nan 0.000 0.218 216 P C 1.010 178.299 177.300 -0.019 0.000 1.154 216 P CA 1.334 64.416 63.100 -0.030 0.000 0.872 216 P CB 0.032 31.708 31.700 -0.041 0.000 0.790 217 L N -2.089 119.127 121.223 -0.012 0.000 2.591 217 L HA 0.116 4.455 4.340 -0.002 0.000 0.228 217 L C 0.392 177.252 176.870 -0.017 0.000 1.133 217 L CA 0.029 54.861 54.840 -0.013 0.000 0.880 217 L CB -0.364 41.690 42.059 -0.009 0.000 1.033 217 L HN -0.040 nan 8.230 nan 0.000 0.450 218 R N 1.456 121.946 120.500 -0.018 0.000 3.416 218 R HA -0.183 4.156 4.340 -0.002 0.000 0.263 218 R C -0.238 176.039 176.300 -0.038 0.000 1.053 218 R CA 0.743 56.828 56.100 -0.024 0.000 0.705 218 R CB -2.112 28.176 30.300 -0.019 0.000 1.124 218 R HN 0.667 nan 8.270 nan 0.000 0.444 219 R N -1.911 118.557 120.500 -0.053 0.000 2.712 219 R HA 0.405 4.744 4.340 -0.002 0.000 0.272 219 R C -0.778 175.449 176.300 -0.122 0.000 1.032 219 R CA -1.094 54.958 56.100 -0.081 0.000 0.874 219 R CB 0.815 31.088 30.300 -0.045 0.000 1.256 219 R HN -0.129 nan 8.270 nan 0.000 0.468 220 N N 0.756 119.337 118.700 -0.198 0.000 2.444 220 N HA 0.195 4.934 4.740 -0.002 0.000 0.255 220 N C 0.409 175.880 175.510 -0.064 0.000 1.255 220 N CA -0.115 52.808 53.050 -0.211 0.000 0.933 220 N CB 0.715 38.943 38.487 -0.432 0.000 1.143 220 N HN 0.494 nan 8.380 nan 0.000 0.453 221 I N -1.791 118.768 120.570 -0.019 0.000 3.378 221 I HA 0.257 4.425 4.170 -0.002 0.000 0.284 221 I C 0.971 177.127 176.117 0.065 0.000 1.157 221 I CA -0.533 60.785 61.300 0.029 0.000 1.193 221 I CB 0.354 38.382 38.000 0.047 0.000 1.461 221 I HN 0.413 nan 8.210 nan 0.000 0.674 222 T N -1.139 113.454 114.554 0.065 0.000 2.932 222 T HA 0.246 4.595 4.350 -0.002 0.000 0.289 222 T C 0.545 175.291 174.700 0.076 0.000 1.039 222 T CA -0.582 61.565 62.100 0.079 0.000 1.024 222 T CB 1.722 70.627 68.868 0.061 0.000 1.090 222 T HN 0.855 nan 8.240 nan 0.000 0.496 223 Q N 0.209 120.058 119.800 0.082 0.000 2.135 223 Q HA -0.237 4.101 4.340 -0.002 0.000 0.204 223 Q C 1.908 177.940 176.000 0.054 0.000 0.981 223 Q CA 2.184 58.031 55.803 0.074 0.000 0.856 223 Q CB -0.131 28.656 28.738 0.081 0.000 0.902 223 Q HN 0.931 nan 8.270 nan 0.000 0.425 224 E N 0.070 120.297 120.200 0.046 0.000 2.106 224 E HA -0.208 4.141 4.350 -0.002 0.000 0.192 224 E C 1.638 178.252 176.600 0.023 0.000 0.984 224 E CA 1.179 57.595 56.400 0.027 0.000 0.806 224 E CB 0.084 29.798 29.700 0.023 0.000 0.750 224 E HN 0.447 nan 8.360 nan 0.000 0.458 225 E N -0.150 120.068 120.200 0.031 0.000 2.110 225 E HA -0.177 4.172 4.350 -0.002 0.000 0.193 225 E C 2.149 178.768 176.600 0.032 0.000 0.988 225 E CA 1.343 57.759 56.400 0.027 0.000 0.804 225 E CB 0.118 29.836 29.700 0.030 0.000 0.745 225 E HN 0.168 nan 8.360 nan 0.000 0.458 226 V N 0.743 120.682 119.914 0.040 0.000 2.295 226 V HA -0.208 3.911 4.120 -0.002 0.000 0.246 226 V C 2.377 178.490 176.094 0.031 0.000 1.049 226 V CA 1.996 64.321 62.300 0.042 0.000 1.024 226 V CB -1.050 30.803 31.823 0.051 0.000 0.648 226 V HN 0.416 nan 8.190 nan 0.000 0.447 227 G N 0.226 109.038 108.800 0.020 0.000 2.440 227 G HA2 -0.275 3.683 3.960 -0.002 0.000 0.218 227 G HA3 -0.275 3.683 3.960 -0.002 0.000 0.218 227 G C 1.437 176.339 174.900 0.002 0.000 1.154 227 G CA 0.973 46.072 45.100 -0.002 0.000 0.767 227 G HN 0.514 nan 8.290 nan 0.000 0.552 228 N N 0.079 118.787 118.700 0.013 0.000 2.188 228 N HA -0.055 4.683 4.740 -0.002 0.000 0.184 228 N C 2.003 177.550 175.510 0.062 0.000 1.018 228 N CA 0.680 53.745 53.050 0.024 0.000 0.858 228 N CB -0.301 38.193 38.487 0.012 0.000 0.989 228 N HN 0.284 nan 8.380 nan 0.000 0.426 229 L N 0.923 122.184 121.223 0.063 0.000 2.072 229 L HA 0.111 4.450 4.340 -0.002 0.000 0.205 229 L C 2.041 178.984 176.870 0.122 0.000 1.079 229 L CA 1.540 56.449 54.840 0.115 0.000 0.752 229 L CB -1.164 40.944 42.059 0.082 0.000 0.906 229 L HN 0.108 nan 8.230 nan 0.000 0.436 230 G N -0.113 108.720 108.800 0.054 0.000 2.446 230 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.217 230 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.217 230 G C 1.600 176.478 174.900 -0.036 0.000 1.168 230 G CA 1.106 46.211 45.100 0.009 0.000 0.771 230 G HN 0.431 nan 8.290 nan 0.000 0.551 231 L N -0.168 121.041 121.223 -0.023 0.000 2.012 231 L HA 0.002 4.341 4.340 -0.002 0.000 0.210 231 L C 2.489 179.332 176.870 -0.046 0.000 1.073 231 L CA 2.119 56.921 54.840 -0.063 0.000 0.748 231 L CB -0.767 41.278 42.059 -0.022 0.000 0.891 231 L HN 0.242 nan 8.230 nan 0.000 0.431 232 F N -0.287 119.615 119.950 -0.081 0.000 2.102 232 F HA -0.217 4.309 4.527 -0.002 0.000 0.298 232 F C 2.023 177.781 175.800 -0.072 0.000 1.105 232 F CA 1.950 59.912 58.000 -0.063 0.000 1.239 232 F CB -0.478 38.501 39.000 -0.035 0.000 0.991 232 F HN 0.076 nan 8.300 nan 0.000 0.474 233 L N -0.179 120.886 121.223 -0.263 0.000 2.093 233 L HA -0.208 4.131 4.340 -0.002 0.000 0.208 233 L C 2.447 179.123 176.870 -0.322 0.000 1.085 233 L CA 1.048 55.680 54.840 -0.345 0.000 0.755 233 L CB -0.651 41.356 42.059 -0.087 0.000 0.904 233 L HN 0.247 nan 8.230 nan 0.000 0.435 234 L N -0.759 120.277 121.223 -0.312 0.000 2.179 234 L HA -0.039 4.300 4.340 -0.002 0.000 0.208 234 L C 1.698 178.280 176.870 -0.480 0.000 1.096 234 L CA 0.067 54.643 54.840 -0.441 0.000 0.779 234 L CB -0.390 41.253 42.059 -0.694 0.000 0.922 234 L HN 0.309 nan 8.230 nan 0.000 0.443 235 S N -0.155 115.308 115.700 -0.394 0.000 2.584 235 S HA 0.093 4.562 4.470 -0.002 0.000 0.270 235 S C -1.617 172.875 174.600 -0.180 0.000 1.346 235 S CA -1.057 56.999 58.200 -0.240 0.000 1.018 235 S CB 0.535 63.639 63.200 -0.161 0.000 0.899 235 S HN -0.072 nan 8.310 nan 0.000 0.542 236 P HA 0.013 nan 4.420 nan 0.000 0.228 236 P C 1.219 178.472 177.300 -0.078 0.000 1.151 236 P CA 0.687 63.755 63.100 -0.053 0.000 0.770 236 P CB -0.170 31.528 31.700 -0.003 0.000 0.786 237 L N -1.069 120.101 121.223 -0.088 0.000 2.187 237 L HA -0.123 4.216 4.340 -0.002 0.000 0.213 237 L C 1.901 178.675 176.870 -0.159 0.000 1.100 237 L CA 1.358 56.180 54.840 -0.029 0.000 0.765 237 L CB -0.857 41.288 42.059 0.143 0.000 0.904 237 L HN -0.016 nan 8.230 nan 0.000 0.437 238 A N -0.791 121.742 122.820 -0.478 0.000 2.507 238 A HA 0.124 4.443 4.320 -0.002 0.000 0.270 238 A C 1.998 179.448 177.584 -0.224 0.000 1.318 238 A CA 0.419 52.131 52.037 -0.541 0.000 0.924 238 A CB -0.255 18.136 19.000 -1.015 0.000 1.061 238 A HN 0.386 nan 8.150 nan 0.000 0.516 239 S N -1.020 114.605 115.700 -0.125 0.000 2.442 239 S HA -0.062 4.407 4.470 -0.002 0.000 0.236 239 S C 1.616 176.194 174.600 -0.037 0.000 1.007 239 S CA 1.320 59.481 58.200 -0.064 0.000 0.965 239 S CB -0.456 62.724 63.200 -0.034 0.000 0.773 239 S HN 0.659 nan 8.310 nan 0.000 0.504 240 G N 0.538 109.323 108.800 -0.024 0.000 2.985 240 G HA2 0.400 4.358 3.960 -0.002 0.000 0.209 240 G HA3 0.400 4.358 3.960 -0.002 0.000 0.209 240 G C 0.280 175.183 174.900 0.004 0.000 1.165 240 G CA -0.335 44.765 45.100 -0.000 0.000 0.776 240 G HN 0.557 nan 8.290 nan 0.000 0.541 241 I N 0.947 121.507 120.570 -0.015 0.000 2.382 241 I HA 0.432 4.600 4.170 -0.002 0.000 0.286 241 I C -0.428 175.685 176.117 -0.008 0.000 1.002 241 I CA -0.310 60.990 61.300 0.001 0.000 1.135 241 I CB 2.160 40.164 38.000 0.007 0.000 1.288 241 I HN -0.137 nan 8.210 nan 0.000 0.448 242 T N 3.225 117.785 114.554 0.011 0.000 2.889 242 T HA 0.546 4.895 4.350 -0.002 0.000 0.315 242 T C 0.465 175.179 174.700 0.024 0.000 1.291 242 T CA 0.361 62.468 62.100 0.012 0.000 1.028 242 T CB 1.610 70.483 68.868 0.009 0.000 1.235 242 T HN 0.950 nan 8.240 nan 0.000 0.491 243 G N 2.352 111.169 108.800 0.027 0.000 2.168 243 G HA2 -0.164 3.795 3.960 -0.002 0.000 0.257 243 G HA3 -0.164 3.795 3.960 -0.002 0.000 0.257 243 G C -0.138 174.784 174.900 0.038 0.000 0.997 243 G CA 0.454 45.574 45.100 0.033 0.000 0.708 243 G HN 0.685 nan 8.290 nan 0.000 0.520 244 E N -0.601 119.623 120.200 0.039 0.000 2.248 244 E HA 0.591 4.940 4.350 -0.002 0.000 0.272 244 E C 0.044 176.668 176.600 0.041 0.000 1.008 244 E CA -0.773 55.658 56.400 0.051 0.000 0.856 244 E CB 2.087 31.825 29.700 0.062 0.000 1.120 244 E HN 0.162 nan 8.360 nan 0.000 0.397 245 V N 2.357 122.299 119.914 0.048 0.000 2.334 245 V HA 0.213 4.332 4.120 -0.002 0.000 0.281 245 V C -0.165 175.937 176.094 0.014 0.000 1.016 245 V CA -0.762 61.532 62.300 -0.009 0.000 0.832 245 V CB 1.418 33.222 31.823 -0.031 0.000 0.999 245 V HN 0.339 nan 8.190 nan 0.000 0.439 246 V N 5.591 125.496 119.914 -0.015 0.000 2.394 246 V HA 0.411 4.529 4.120 -0.002 0.000 0.282 246 V C -0.653 175.419 176.094 -0.036 0.000 1.031 246 V CA -0.774 61.561 62.300 0.058 0.000 0.881 246 V CB 1.311 33.190 31.823 0.093 0.000 0.982 246 V HN 0.703 nan 8.190 nan 0.000 0.451 247 Y N 3.136 123.419 120.300 -0.028 0.000 2.327 247 Y HA 0.480 5.029 4.550 -0.002 0.000 0.336 247 Y C 0.262 176.156 175.900 -0.009 0.000 1.035 247 Y CA -0.134 57.916 58.100 -0.083 0.000 1.165 247 Y CB 1.810 40.114 38.460 -0.260 0.000 1.181 247 Y HN 0.406 nan 8.280 nan 0.000 0.494 248 V N 5.670 125.644 119.914 0.100 0.000 2.289 248 V HA 0.366 4.485 4.120 -0.002 0.000 0.272 248 V C -0.832 175.324 176.094 0.103 0.000 1.026 248 V CA -0.267 62.088 62.300 0.092 0.000 0.807 248 V CB 0.635 32.493 31.823 0.058 0.000 1.044 248 V HN 0.939 nan 8.190 nan 0.000 0.443 249 D N 4.803 125.279 120.400 0.126 0.000 2.704 249 D HA 0.230 4.869 4.640 -0.002 0.000 0.291 249 D C 0.603 176.964 176.300 0.101 0.000 1.610 249 D CA 0.372 54.445 54.000 0.123 0.000 0.807 249 D CB 0.296 41.206 40.800 0.183 0.000 1.233 249 D HN 1.261 nan 8.370 nan 0.000 0.445 250 A N -0.006 122.858 122.820 0.074 0.000 2.861 250 A HA 0.081 4.400 4.320 -0.002 0.000 0.261 250 A C 1.846 179.462 177.584 0.052 0.000 1.351 250 A CA 1.575 53.638 52.037 0.045 0.000 0.904 250 A CB -2.164 16.845 19.000 0.016 0.000 1.076 250 A HN 1.680 nan 8.150 nan 0.000 0.729 251 G N -3.359 105.489 108.800 0.079 0.000 2.159 251 G HA2 -0.367 3.592 3.960 -0.002 0.000 0.256 251 G HA3 -0.367 3.592 3.960 -0.002 0.000 0.256 251 G C 0.771 175.669 174.900 -0.004 0.000 0.977 251 G CA 1.481 46.602 45.100 0.035 0.000 0.652 251 G HN 1.972 nan 8.290 nan 0.000 0.531 252 Y N 1.536 121.794 120.300 -0.071 0.000 2.081 252 Y HA -0.258 4.291 4.550 -0.002 0.000 0.280 252 Y C 2.634 178.402 175.900 -0.219 0.000 1.163 252 Y CA 2.854 60.866 58.100 -0.148 0.000 1.135 252 Y CB -0.649 37.702 38.460 -0.181 0.000 0.970 252 Y HN 0.719 nan 8.280 nan 0.000 0.498 253 H N -0.287 118.550 119.070 -0.388 0.000 2.560 253 H HA -0.091 4.464 4.556 -0.002 0.000 0.283 253 H C 1.814 176.897 175.328 -0.407 0.000 1.028 253 H CA 1.361 57.097 56.048 -0.520 0.000 1.221 253 H CB -0.898 28.592 29.762 -0.453 0.000 1.363 253 H HN 0.591 nan 8.280 nan 0.000 0.594 254 I N -2.066 118.053 120.570 -0.751 0.000 3.251 254 I HA 0.098 4.267 4.170 -0.002 0.000 0.277 254 I C 0.106 175.986 176.117 -0.394 0.000 1.268 254 I CA -0.128 60.809 61.300 -0.605 0.000 1.449 254 I CB 0.005 37.733 38.000 -0.453 0.000 1.083 254 I HN 0.058 nan 8.210 nan 0.000 0.464 255 M N 2.028 121.380 119.600 -0.415 0.000 2.211 255 M HA 0.263 4.742 4.480 -0.002 0.000 0.356 255 M C 1.200 177.329 176.300 -0.285 0.000 1.216 255 M CA -0.079 55.023 55.300 -0.330 0.000 1.134 255 M CB 0.667 33.047 32.600 -0.368 0.000 1.564 255 M HN 0.198 nan 8.290 nan 0.000 0.463 256 G N 2.622 111.308 108.800 -0.191 0.000 2.921 256 G HA2 0.341 4.300 3.960 -0.002 0.000 0.213 256 G HA3 0.341 4.300 3.960 -0.002 0.000 0.213 256 G C 0.307 175.146 174.900 -0.101 0.000 1.143 256 G CA 0.033 45.051 45.100 -0.136 0.000 0.764 256 G HN 0.566 nan 8.290 nan 0.000 0.542 257 M N -0.176 119.362 119.600 -0.103 0.000 2.484 257 M HA 0.454 4.932 4.480 -0.002 0.000 0.292 257 M C -1.757 174.507 176.300 -0.061 0.000 1.123 257 M CA -0.424 54.837 55.300 -0.065 0.000 0.910 257 M CB 1.887 34.457 32.600 -0.049 0.000 1.782 257 M HN 0.085 nan 8.290 nan 0.000 0.512 258 E N 0.000 120.179 120.200 -0.035 0.000 2.725 258 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 258 E CA 0.000 56.388 56.400 -0.019 0.000 0.976 258 E CB 0.000 29.685 29.700 -0.026 0.000 0.812 258 E HN 0.000 nan 8.360 nan 0.000 0.440