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 2v8a_1_A DATA FIRST_RESID 2 DATA SEQUENCE SVVTKSIVNA DAEARYLSPG ELDRIKNFVS TGERRLRIAQ TLTENRERIV DATA SEQUENCE KQAGDQLFQK RPDVVSPGGN AYGEEMTATC LRDLDYYLRL VTYGIVAGDV DATA SEQUENCE TPIEEIGLVG VREMYNSLGT PIPAVAEGIR AMKNVACSLL SAEDAAEAGS DATA SEQUENCE YFDFVIGAMQ 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.425 174.600 -0.291 0.000 1.055 2 S CA 0.000 58.087 58.200 -0.188 0.000 1.107 2 S CB 0.000 63.070 63.200 -0.216 0.000 0.593 3 V N 1.103 120.702 119.914 -0.525 0.000 2.515 3 V HA -0.092 4.029 4.120 0.002 0.000 0.250 3 V C 2.386 178.265 176.094 -0.358 0.000 1.058 3 V CA 1.892 63.937 62.300 -0.425 0.000 1.064 3 V CB -0.877 30.658 31.823 -0.480 0.000 0.675 3 V HN 0.708 nan 8.190 nan 0.000 0.461 4 V N 0.089 119.731 119.914 -0.452 0.000 2.358 4 V HA -0.247 3.874 4.120 0.002 0.000 0.246 4 V C 2.556 178.559 176.094 -0.152 0.000 1.047 4 V CA 2.587 64.742 62.300 -0.243 0.000 1.035 4 V CB -1.038 30.672 31.823 -0.187 0.000 0.658 4 V HN 0.609 nan 8.190 nan 0.000 0.452 5 T N -0.385 114.077 114.554 -0.152 0.000 2.777 5 T HA -0.185 4.167 4.350 0.002 0.000 0.266 5 T C 1.939 176.586 174.700 -0.090 0.000 1.040 5 T CA 1.406 63.447 62.100 -0.100 0.000 1.141 5 T CB -0.201 68.615 68.868 -0.087 0.000 0.868 5 T HN 0.447 nan 8.240 nan 0.000 0.444 6 K N 1.047 121.383 120.400 -0.105 0.000 2.097 6 K HA -0.006 4.315 4.320 0.002 0.000 0.206 6 K C 2.734 179.291 176.600 -0.071 0.000 1.049 6 K CA 1.269 57.507 56.287 -0.082 0.000 0.933 6 K CB -0.117 32.330 32.500 -0.088 0.000 0.717 6 K HN 0.156 nan 8.250 nan 0.000 0.442 7 S N 1.134 116.784 115.700 -0.083 0.000 2.383 7 S HA -0.050 4.421 4.470 0.002 0.000 0.227 7 S C 1.934 176.505 174.600 -0.049 0.000 1.026 7 S CA 0.926 59.090 58.200 -0.061 0.000 0.981 7 S CB -0.140 63.022 63.200 -0.064 0.000 0.818 7 S HN 0.201 nan 8.310 nan 0.000 0.472 8 I N 0.937 121.474 120.570 -0.056 0.000 2.286 8 I HA -0.101 4.070 4.170 0.002 0.000 0.245 8 I C 2.115 178.201 176.117 -0.052 0.000 1.104 8 I CA 0.743 62.013 61.300 -0.051 0.000 1.397 8 I CB -0.351 37.618 38.000 -0.051 0.000 1.072 8 I HN 0.134 nan 8.210 nan 0.000 0.417 9 V N 1.315 121.199 119.914 -0.050 0.000 2.343 9 V HA -0.259 3.862 4.120 0.002 0.000 0.247 9 V C 2.082 178.152 176.094 -0.039 0.000 1.051 9 V CA 1.930 64.203 62.300 -0.044 0.000 1.036 9 V CB -0.824 30.974 31.823 -0.041 0.000 0.654 9 V HN 0.444 nan 8.190 nan 0.000 0.451 10 N N 0.588 119.266 118.700 -0.037 0.000 2.188 10 N HA -0.059 4.682 4.740 0.002 0.000 0.184 10 N C 1.809 177.301 175.510 -0.030 0.000 1.018 10 N CA 1.530 54.562 53.050 -0.030 0.000 0.858 10 N CB -0.527 37.944 38.487 -0.027 0.000 0.989 10 N HN 0.484 nan 8.380 nan 0.000 0.426 11 A N 0.547 123.346 122.820 -0.035 0.000 1.897 11 A HA -0.128 4.193 4.320 0.002 0.000 0.215 11 A C 1.970 179.519 177.584 -0.058 0.000 1.181 11 A CA 1.639 53.653 52.037 -0.039 0.000 0.620 11 A CB -0.585 18.392 19.000 -0.037 0.000 0.821 11 A HN 0.227 nan 8.150 nan 0.000 0.443 12 D N -0.146 120.216 120.400 -0.064 0.000 2.178 12 D HA 0.017 4.659 4.640 0.002 0.000 0.202 12 D C 1.984 178.252 176.300 -0.054 0.000 0.974 12 D CA 1.319 55.276 54.000 -0.072 0.000 0.841 12 D CB -0.160 40.599 40.800 -0.067 0.000 0.953 12 D HN 0.315 nan 8.370 nan 0.000 0.478 13 A N 0.468 123.263 122.820 -0.041 0.000 1.902 13 A HA -0.151 4.170 4.320 0.002 0.000 0.217 13 A C 1.983 179.551 177.584 -0.027 0.000 1.181 13 A CA 1.431 53.450 52.037 -0.031 0.000 0.623 13 A CB -0.485 18.500 19.000 -0.025 0.000 0.818 13 A HN 0.333 nan 8.150 nan 0.000 0.443 14 E N -1.087 119.097 120.200 -0.027 0.000 2.489 14 E HA 0.382 4.733 4.350 0.002 0.000 0.193 14 E C 0.342 176.928 176.600 -0.025 0.000 1.057 14 E CA 0.260 56.648 56.400 -0.020 0.000 0.866 14 E CB -0.093 29.600 29.700 -0.013 0.000 0.916 14 E HN 0.738 nan 8.360 nan 0.000 0.500 15 A N 2.154 124.949 122.820 -0.041 0.000 2.429 15 A HA -0.233 4.088 4.320 0.002 0.000 0.290 15 A C 0.039 177.591 177.584 -0.053 0.000 1.439 15 A CA 1.354 53.358 52.037 -0.055 0.000 0.731 15 A CB -1.879 17.099 19.000 -0.037 0.000 1.138 15 A HN 0.454 nan 8.150 nan 0.000 0.384 16 R N -1.456 118.997 120.500 -0.079 0.000 2.690 16 R HA 0.682 5.023 4.340 0.002 0.000 0.269 16 R C -0.708 175.543 176.300 -0.083 0.000 1.037 16 R CA -1.127 54.952 56.100 -0.036 0.000 0.877 16 R CB 0.645 30.961 30.300 0.026 0.000 1.255 16 R HN 0.366 nan 8.270 nan 0.000 0.467 17 Y N 0.967 121.263 120.300 -0.007 0.000 2.357 17 Y HA 0.209 4.760 4.550 0.002 0.000 0.340 17 Y C 0.710 176.605 175.900 -0.009 0.000 1.260 17 Y CA -0.261 57.834 58.100 -0.008 0.000 1.425 17 Y CB 0.482 38.939 38.460 -0.006 0.000 1.326 17 Y HN 0.326 nan 8.280 nan 0.000 0.580 18 L N 2.158 123.471 121.223 0.149 0.000 2.490 18 L HA 0.035 4.377 4.340 0.002 0.000 0.274 18 L C 0.572 177.485 176.870 0.072 0.000 1.201 18 L CA 0.289 55.173 54.840 0.075 0.000 0.869 18 L CB 0.033 42.123 42.059 0.052 0.000 1.123 18 L HN 0.721 nan 8.230 nan 0.000 0.484 19 S N 3.161 118.887 115.700 0.044 0.000 2.593 19 S HA 0.307 4.778 4.470 0.002 0.000 0.269 19 S C -1.747 172.868 174.600 0.025 0.000 1.334 19 S CA -1.063 57.157 58.200 0.033 0.000 1.015 19 S CB 0.590 63.804 63.200 0.023 0.000 0.912 19 S HN 0.491 nan 8.310 nan 0.000 0.541 20 P HA -0.038 nan 4.420 nan 0.000 0.216 20 P C 1.654 178.963 177.300 0.014 0.000 1.150 20 P CA 1.712 64.821 63.100 0.015 0.000 0.843 20 P CB -0.459 31.247 31.700 0.010 0.000 0.787 21 G N -0.163 108.645 108.800 0.013 0.000 2.404 21 G HA2 -0.220 3.741 3.960 0.002 0.000 0.215 21 G HA3 -0.220 3.741 3.960 0.002 0.000 0.215 21 G C 1.483 176.389 174.900 0.011 0.000 1.174 21 G CA 0.461 45.568 45.100 0.011 0.000 0.780 21 G HN 0.270 nan 8.290 nan 0.000 0.537 22 E N -0.015 120.190 120.200 0.009 0.000 2.150 22 E HA -0.004 4.348 4.350 0.002 0.000 0.193 22 E C 2.546 179.149 176.600 0.005 0.000 0.985 22 E CA 0.321 56.722 56.400 0.002 0.000 0.814 22 E CB -0.135 29.564 29.700 -0.001 0.000 0.752 22 E HN 0.383 nan 8.360 nan 0.000 0.466 23 L N 0.975 122.207 121.223 0.016 0.000 2.141 23 L HA -0.164 4.177 4.340 0.002 0.000 0.209 23 L C 2.296 179.183 176.870 0.027 0.000 1.094 23 L CA 0.770 55.623 54.840 0.022 0.000 0.763 23 L CB -0.217 41.857 42.059 0.025 0.000 0.908 23 L HN 0.087 nan 8.230 nan 0.000 0.437 24 D N 0.393 120.808 120.400 0.025 0.000 2.219 24 D HA -0.132 4.509 4.640 0.002 0.000 0.205 24 D C 2.246 178.571 176.300 0.042 0.000 0.970 24 D CA 0.884 54.903 54.000 0.031 0.000 0.851 24 D CB 0.183 40.997 40.800 0.024 0.000 0.943 24 D HN 0.229 nan 8.370 nan 0.000 0.488 25 R N -0.205 120.314 120.500 0.032 0.000 2.189 25 R HA 0.033 4.374 4.340 0.002 0.000 0.223 25 R C 2.276 178.613 176.300 0.062 0.000 1.092 25 R CA 0.510 56.631 56.100 0.036 0.000 0.989 25 R CB 0.133 30.433 30.300 0.000 0.000 0.876 25 R HN 0.316 nan 8.270 nan 0.000 0.457 26 I N 0.204 120.806 120.570 0.054 0.000 2.703 26 I HA -0.132 4.039 4.170 0.002 0.000 0.259 26 I C 1.888 178.102 176.117 0.161 0.000 1.151 26 I CA 0.791 62.151 61.300 0.100 0.000 1.470 26 I CB -0.062 37.966 38.000 0.047 0.000 1.112 26 I HN 0.038 nan 8.210 nan 0.000 0.437 27 K N 1.510 121.970 120.400 0.101 0.000 2.026 27 K HA -0.178 4.143 4.320 0.002 0.000 0.208 27 K C 1.938 178.590 176.600 0.086 0.000 1.048 27 K CA 1.869 58.205 56.287 0.081 0.000 0.929 27 K CB -0.325 32.206 32.500 0.052 0.000 0.713 27 K HN 0.394 nan 8.250 nan 0.000 0.439 28 N N 0.961 119.718 118.700 0.095 0.000 2.270 28 N HA -0.185 4.556 4.740 0.002 0.000 0.181 28 N C 1.770 177.345 175.510 0.107 0.000 1.016 28 N CA 1.067 54.167 53.050 0.082 0.000 0.870 28 N CB -0.566 37.964 38.487 0.073 0.000 0.979 28 N HN 0.147 nan 8.380 nan 0.000 0.431 29 F N 2.636 122.593 119.950 0.011 0.000 2.134 29 F HA -0.134 4.395 4.527 0.003 0.000 0.299 29 F C 2.293 178.099 175.800 0.011 0.000 1.097 29 F CA 1.854 59.862 58.000 0.013 0.000 1.264 29 F CB -0.303 38.704 39.000 0.011 0.000 1.001 29 F HN -0.020 nan 8.300 nan 0.000 0.479 30 V N -1.142 118.786 119.914 0.022 0.000 2.667 30 V HA -0.112 4.009 4.120 0.002 0.000 0.252 30 V C 2.313 178.348 176.094 -0.099 0.000 1.065 30 V CA 1.678 63.930 62.300 -0.080 0.000 1.083 30 V CB -1.348 30.507 31.823 0.053 0.000 0.692 30 V HN 0.484 nan 8.190 nan 0.000 0.468 31 S N 0.107 115.777 115.700 -0.050 0.000 2.371 31 S HA -0.179 4.293 4.470 0.002 0.000 0.224 31 S C 1.997 176.556 174.600 -0.068 0.000 1.029 31 S CA 1.763 59.938 58.200 -0.042 0.000 0.978 31 S CB -0.975 62.219 63.200 -0.010 0.000 0.833 31 S HN 0.601 nan 8.310 nan 0.000 0.466 32 T N 0.716 115.217 114.554 -0.088 0.000 3.169 32 T HA 0.325 4.676 4.350 0.002 0.000 0.250 32 T C 1.484 176.083 174.700 -0.168 0.000 1.111 32 T CA 0.614 62.658 62.100 -0.093 0.000 1.010 32 T CB -0.845 67.994 68.868 -0.048 0.000 0.984 32 T HN 0.569 nan 8.240 nan 0.000 0.537 33 G N 0.765 109.414 108.800 -0.253 0.000 2.408 33 G HA2 -0.158 3.804 3.960 0.002 0.000 0.217 33 G HA3 -0.158 3.804 3.960 0.002 0.000 0.217 33 G C 1.400 176.200 174.900 -0.167 0.000 1.150 33 G CA 0.865 45.782 45.100 -0.305 0.000 0.776 33 G HN 0.519 nan 8.290 nan 0.000 0.542 34 E N 0.518 120.649 120.200 -0.114 0.000 2.110 34 E HA -0.077 4.274 4.350 0.002 0.000 0.193 34 E C 2.386 178.951 176.600 -0.058 0.000 0.988 34 E CA 0.918 57.274 56.400 -0.072 0.000 0.804 34 E CB -0.242 29.426 29.700 -0.052 0.000 0.745 34 E HN 0.452 nan 8.360 nan 0.000 0.458 35 R N -0.090 120.376 120.500 -0.057 0.000 2.075 35 R HA -0.042 4.299 4.340 0.002 0.000 0.232 35 R C 2.241 178.520 176.300 -0.035 0.000 1.126 35 R CA 1.498 57.576 56.100 -0.036 0.000 0.963 35 R CB -0.034 30.251 30.300 -0.026 0.000 0.858 35 R HN 0.095 nan 8.270 nan 0.000 0.435 36 R N 0.104 120.570 120.500 -0.055 0.000 2.148 36 R HA -0.034 4.307 4.340 0.002 0.000 0.223 36 R C 2.321 178.586 176.300 -0.058 0.000 1.088 36 R CA 0.860 56.928 56.100 -0.053 0.000 0.985 36 R CB -0.171 30.085 30.300 -0.075 0.000 0.880 36 R HN 0.269 nan 8.270 nan 0.000 0.451 37 L N 0.225 121.412 121.223 -0.060 0.000 2.093 37 L HA -0.138 4.204 4.340 0.002 0.000 0.208 37 L C 2.456 179.307 176.870 -0.032 0.000 1.085 37 L CA 1.372 56.184 54.840 -0.046 0.000 0.755 37 L CB -0.283 41.748 42.059 -0.046 0.000 0.904 37 L HN 0.113 nan 8.230 nan 0.000 0.435 38 R N -0.020 120.464 120.500 -0.027 0.000 2.096 38 R HA -0.101 4.240 4.340 0.002 0.000 0.235 38 R C 2.255 178.549 176.300 -0.010 0.000 1.127 38 R CA 1.223 57.313 56.100 -0.016 0.000 0.968 38 R CB -0.309 29.984 30.300 -0.012 0.000 0.861 38 R HN 0.332 nan 8.270 nan 0.000 0.440 39 I N 0.431 120.995 120.570 -0.010 0.000 2.315 39 I HA -0.223 3.948 4.170 0.002 0.000 0.248 39 I C 2.538 178.648 176.117 -0.011 0.000 1.117 39 I CA 1.092 62.392 61.300 0.000 0.000 1.404 39 I CB -0.365 37.640 38.000 0.008 0.000 1.071 39 I HN 0.193 nan 8.210 nan 0.000 0.419 40 A N 0.209 123.009 122.820 -0.034 0.000 1.898 40 A HA -0.231 4.090 4.320 0.002 0.000 0.216 40 A C 2.251 179.817 177.584 -0.031 0.000 1.181 40 A CA 1.405 53.413 52.037 -0.049 0.000 0.620 40 A CB -0.526 18.439 19.000 -0.060 0.000 0.819 40 A HN 0.441 nan 8.150 nan 0.000 0.442 41 Q N -0.878 118.911 119.800 -0.020 0.000 2.119 41 Q HA -0.114 4.227 4.340 0.002 0.000 0.201 41 Q C 2.143 178.140 176.000 -0.004 0.000 0.972 41 Q CA 1.854 57.650 55.803 -0.012 0.000 0.847 41 Q CB -0.343 28.389 28.738 -0.009 0.000 0.903 41 Q HN 0.682 nan 8.270 nan 0.000 0.433 42 T N 1.411 115.965 114.554 0.001 0.000 2.746 42 T HA -0.110 4.241 4.350 0.002 0.000 0.267 42 T C 1.822 176.531 174.700 0.015 0.000 1.039 42 T CA 0.923 63.029 62.100 0.009 0.000 1.142 42 T CB -0.142 68.734 68.868 0.014 0.000 0.866 42 T HN 0.185 nan 8.240 nan 0.000 0.444 43 L N 0.610 121.844 121.223 0.019 0.000 2.156 43 L HA -0.049 4.292 4.340 0.002 0.000 0.208 43 L C 2.873 179.751 176.870 0.014 0.000 1.095 43 L CA 1.008 55.867 54.840 0.032 0.000 0.770 43 L CB -0.957 41.132 42.059 0.048 0.000 0.914 43 L HN 0.262 nan 8.230 nan 0.000 0.439 44 T N -0.813 113.738 114.554 -0.005 0.000 2.777 44 T HA -0.144 4.207 4.350 0.002 0.000 0.266 44 T C 1.741 176.441 174.700 0.001 0.000 1.040 44 T CA 1.126 63.219 62.100 -0.011 0.000 1.141 44 T CB -0.076 68.780 68.868 -0.020 0.000 0.868 44 T HN 0.361 nan 8.240 nan 0.000 0.444 45 E N 1.430 121.632 120.200 0.003 0.000 2.072 45 E HA -0.042 4.309 4.350 0.002 0.000 0.191 45 E C 0.705 177.310 176.600 0.009 0.000 0.985 45 E CA 0.783 57.187 56.400 0.005 0.000 0.801 45 E CB -0.149 29.554 29.700 0.005 0.000 0.750 45 E HN 0.567 nan 8.360 nan 0.000 0.452 46 N N 1.015 119.722 118.700 0.011 0.000 3.209 46 N HA 0.083 4.824 4.740 0.002 0.000 0.309 46 N C 0.851 176.372 175.510 0.018 0.000 1.384 46 N CA -0.226 52.832 53.050 0.013 0.000 1.173 46 N CB 0.558 39.053 38.487 0.012 0.000 1.460 46 N HN 0.041 nan 8.380 nan 0.000 0.534 47 R N 0.879 121.390 120.500 0.018 0.000 2.075 47 R HA -0.007 4.334 4.340 0.002 0.000 0.220 47 R C 1.770 178.086 176.300 0.026 0.000 1.118 47 R CA 0.934 57.048 56.100 0.024 0.000 0.986 47 R CB 0.152 30.464 30.300 0.020 0.000 0.884 47 R HN 0.309 nan 8.270 nan 0.000 0.439 48 E N 0.486 120.699 120.200 0.021 0.000 2.106 48 E HA -0.220 4.132 4.350 0.002 0.000 0.192 48 E C 2.136 178.746 176.600 0.016 0.000 0.984 48 E CA 0.909 57.321 56.400 0.021 0.000 0.806 48 E CB 0.068 29.779 29.700 0.018 0.000 0.750 48 E HN 0.242 nan 8.360 nan 0.000 0.458 49 R N 0.474 120.981 120.500 0.012 0.000 2.075 49 R HA -0.087 4.254 4.340 0.002 0.000 0.232 49 R C 2.313 178.614 176.300 0.001 0.000 1.126 49 R CA 1.291 57.395 56.100 0.006 0.000 0.963 49 R CB -0.228 30.074 30.300 0.004 0.000 0.858 49 R HN 0.204 nan 8.270 nan 0.000 0.435 50 I N 0.452 121.025 120.570 0.005 0.000 2.226 50 I HA -0.259 3.912 4.170 0.002 0.000 0.245 50 I C 2.104 178.218 176.117 -0.005 0.000 1.100 50 I CA 1.081 62.381 61.300 -0.001 0.000 1.374 50 I CB -0.065 37.946 38.000 0.019 0.000 1.057 50 I HN 0.079 nan 8.210 nan 0.000 0.413 51 V N 0.705 120.626 119.914 0.012 0.000 2.427 51 V HA -0.272 3.849 4.120 0.002 0.000 0.248 51 V C 2.457 178.545 176.094 -0.010 0.000 1.051 51 V CA 1.758 64.064 62.300 0.010 0.000 1.048 51 V CB -0.663 31.178 31.823 0.031 0.000 0.666 51 V HN 0.397 nan 8.190 nan 0.000 0.456 52 K N -0.145 120.255 120.400 -0.000 0.000 2.025 52 K HA -0.195 4.127 4.320 0.002 0.000 0.207 52 K C 2.292 178.880 176.600 -0.020 0.000 1.049 52 K CA 1.577 57.866 56.287 0.004 0.000 0.933 52 K CB -0.102 32.407 32.500 0.014 0.000 0.714 52 K HN 0.498 nan 8.250 nan 0.000 0.438 53 Q N -0.324 119.459 119.800 -0.028 0.000 2.119 53 Q HA -0.099 4.242 4.340 0.002 0.000 0.201 53 Q C 2.086 178.038 176.000 -0.080 0.000 0.972 53 Q CA 1.305 57.083 55.803 -0.042 0.000 0.847 53 Q CB -0.079 28.637 28.738 -0.037 0.000 0.903 53 Q HN 0.391 nan 8.270 nan 0.000 0.433 54 A N 0.919 123.683 122.820 -0.093 0.000 1.933 54 A HA -0.096 4.225 4.320 0.002 0.000 0.218 54 A C 2.244 179.690 177.584 -0.230 0.000 1.175 54 A CA 1.579 53.536 52.037 -0.134 0.000 0.628 54 A CB -1.026 17.911 19.000 -0.105 0.000 0.814 54 A HN 0.472 nan 8.150 nan 0.000 0.444 55 G N -0.108 108.540 108.800 -0.254 0.000 2.404 55 G HA2 -0.209 3.752 3.960 0.002 0.000 0.215 55 G HA3 -0.209 3.752 3.960 0.002 0.000 0.215 55 G C 1.099 175.647 174.900 -0.587 0.000 1.174 55 G CA 1.180 45.961 45.100 -0.532 0.000 0.780 55 G HN 0.448 nan 8.290 nan 0.000 0.537 56 D N 0.422 120.712 120.400 -0.182 0.000 2.123 56 D HA -0.082 4.559 4.640 0.002 0.000 0.196 56 D C 2.665 178.925 176.300 -0.068 0.000 0.992 56 D CA 0.917 54.898 54.000 -0.031 0.000 0.833 56 D CB -0.247 40.559 40.800 0.009 0.000 0.954 56 D HN 0.404 nan 8.370 nan 0.000 0.455 57 Q N -0.466 119.262 119.800 -0.121 0.000 2.123 57 Q HA -0.064 4.278 4.340 0.002 0.000 0.199 57 Q C 2.117 178.038 176.000 -0.132 0.000 0.966 57 Q CA 0.369 56.112 55.803 -0.100 0.000 0.845 57 Q CB -0.045 28.635 28.738 -0.097 0.000 0.907 57 Q HN 0.189 nan 8.270 nan 0.000 0.439 58 L N -0.052 121.013 121.223 -0.264 0.000 2.017 58 L HA -0.130 4.211 4.340 0.002 0.000 0.208 58 L C 1.672 178.449 176.870 -0.155 0.000 1.073 58 L CA 1.779 56.448 54.840 -0.286 0.000 0.745 58 L CB -0.441 41.334 42.059 -0.473 0.000 0.894 58 L HN 0.076 nan 8.230 nan 0.000 0.432 59 F N -0.458 119.487 119.950 -0.008 0.000 2.407 59 F HA -0.033 4.495 4.527 0.003 0.000 0.299 59 F C 2.633 178.432 175.800 -0.002 0.000 1.097 59 F CA 1.005 59.005 58.000 -0.002 0.000 1.422 59 F CB -1.096 37.907 39.000 0.005 0.000 1.067 59 F HN 0.302 nan 8.300 nan 0.000 0.539 60 Q N 0.798 120.675 119.800 0.128 0.000 2.083 60 Q HA -0.161 4.181 4.340 0.002 0.000 0.198 60 Q C 1.963 177.990 176.000 0.045 0.000 0.969 60 Q CA 1.474 57.320 55.803 0.072 0.000 0.838 60 Q CB 0.051 28.809 28.738 0.033 0.000 0.900 60 Q HN 0.333 nan 8.270 nan 0.000 0.436 61 K N -0.552 119.861 120.400 0.022 0.000 2.167 61 K HA 0.021 4.342 4.320 0.002 0.000 0.203 61 K C 0.308 176.922 176.600 0.024 0.000 1.052 61 K CA 0.536 56.828 56.287 0.009 0.000 0.956 61 K CB 0.412 32.902 32.500 -0.017 0.000 0.735 61 K HN -0.069 nan 8.250 nan 0.000 0.451 62 R N 0.678 121.209 120.500 0.052 0.000 2.494 62 R HA 0.165 4.506 4.340 0.002 0.000 0.284 62 R C -2.461 173.906 176.300 0.113 0.000 1.525 62 R CA -1.652 54.488 56.100 0.067 0.000 1.460 62 R CB 0.991 31.326 30.300 0.059 0.000 1.134 62 R HN 0.018 nan 8.270 nan 0.000 0.592 63 P HA -0.092 nan 4.420 nan 0.000 0.225 63 P C 0.846 178.169 177.300 0.039 0.000 1.156 63 P CA 0.746 63.889 63.100 0.071 0.000 0.787 63 P CB 0.310 32.036 31.700 0.044 0.000 0.802 64 D N 0.496 120.913 120.400 0.029 0.000 2.218 64 D HA -0.138 4.504 4.640 0.002 0.000 0.204 64 D C 1.698 178.003 176.300 0.009 0.000 0.976 64 D CA 1.478 55.481 54.000 0.005 0.000 0.853 64 D CB -1.225 39.575 40.800 0.001 0.000 0.939 64 D HN 0.198 nan 8.370 nan 0.000 0.481 65 V N 0.217 120.155 119.914 0.040 0.000 2.427 65 V HA -0.127 3.995 4.120 0.002 0.000 0.248 65 V C 2.498 178.605 176.094 0.021 0.000 1.051 65 V CA 1.634 63.963 62.300 0.049 0.000 1.048 65 V CB -1.087 30.798 31.823 0.104 0.000 0.666 65 V HN 0.248 nan 8.190 nan 0.000 0.456 66 V N -1.807 118.090 119.914 -0.028 0.000 3.647 66 V HA 0.385 4.507 4.120 0.002 0.000 0.279 66 V C 0.909 177.040 176.094 0.062 0.000 1.314 66 V CA 0.186 62.433 62.300 -0.088 0.000 1.125 66 V CB -0.780 30.817 31.823 -0.377 0.000 0.907 66 V HN 0.419 nan 8.190 nan 0.000 0.434 67 S N 1.707 117.415 115.700 0.013 0.000 2.652 67 S HA 0.527 4.998 4.470 0.002 0.000 0.270 67 S C -2.539 171.880 174.600 -0.301 0.000 1.243 67 S CA -0.755 57.409 58.200 -0.060 0.000 0.999 67 S CB 1.007 64.166 63.200 -0.068 0.000 0.973 67 S HN 0.287 nan 8.310 nan 0.000 0.544 68 P HA 0.178 nan 4.420 nan 0.000 0.261 68 P C 0.855 177.877 177.300 -0.462 0.000 1.183 68 P CA 1.062 63.563 63.100 -0.999 0.000 0.761 68 P CB 0.050 31.354 31.700 -0.660 0.000 0.785 69 G N 2.126 110.704 108.800 -0.370 0.000 2.284 69 G HA2 -0.151 3.811 3.960 0.002 0.000 0.216 69 G HA3 -0.151 3.811 3.960 0.002 0.000 0.216 69 G C 0.644 175.498 174.900 -0.076 0.000 1.009 69 G CA -0.189 44.817 45.100 -0.156 0.000 0.625 69 G HN 0.862 nan 8.290 nan 0.000 0.501 70 G N -0.394 108.363 108.800 -0.071 0.000 2.651 70 G HA2 0.403 4.365 3.960 0.002 0.000 0.260 70 G HA3 0.403 4.365 3.960 0.002 0.000 0.260 70 G C 0.829 175.758 174.900 0.048 0.000 1.216 70 G CA 0.597 45.697 45.100 -0.001 0.000 0.913 70 G HN 0.383 nan 8.290 nan 0.000 0.535 71 N N -0.340 118.392 118.700 0.053 0.000 2.250 71 N HA -0.041 4.700 4.740 0.002 0.000 0.181 71 N C 1.660 177.215 175.510 0.075 0.000 1.017 71 N CA 0.742 53.831 53.050 0.067 0.000 0.866 71 N CB 0.027 38.553 38.487 0.065 0.000 0.985 71 N HN 0.413 nan 8.380 nan 0.000 0.429 72 A N 0.259 123.118 122.820 0.066 0.000 2.833 72 A HA 0.098 4.419 4.320 0.002 0.000 0.293 72 A C -0.676 176.909 177.584 0.001 0.000 1.338 72 A CA -0.497 51.557 52.037 0.028 0.000 0.959 72 A CB -0.557 18.459 19.000 0.027 0.000 1.094 72 A HN 0.437 nan 8.150 nan 0.000 0.569 73 Y N 1.044 121.299 120.300 -0.075 0.000 2.393 73 Y HA 0.440 4.992 4.550 0.002 0.000 0.338 73 Y C 0.663 176.519 175.900 -0.073 0.000 1.029 73 Y CA 0.614 58.662 58.100 -0.085 0.000 1.239 73 Y CB 0.126 38.552 38.460 -0.056 0.000 1.170 73 Y HN 0.843 nan 8.280 nan 0.000 0.515 74 G N 4.804 113.242 108.800 -0.603 0.000 2.541 74 G HA2 -0.167 3.795 3.960 0.002 0.000 0.686 74 G HA3 -0.167 3.795 3.960 0.002 0.000 0.686 74 G C 0.132 174.869 174.900 -0.272 0.000 1.286 74 G CA -0.252 44.534 45.100 -0.524 0.000 0.894 74 G HN 0.589 nan 8.290 nan 0.000 0.575 75 E N -0.019 120.057 120.200 -0.206 0.000 2.072 75 E HA -0.055 4.296 4.350 0.002 0.000 0.190 75 E C 2.200 178.747 176.600 -0.088 0.000 0.982 75 E CA 1.450 57.773 56.400 -0.127 0.000 0.803 75 E CB 0.093 29.734 29.700 -0.098 0.000 0.755 75 E HN 0.687 nan 8.360 nan 0.000 0.453 76 E N 0.277 120.427 120.200 -0.084 0.000 2.072 76 E HA -0.128 4.224 4.350 0.002 0.000 0.191 76 E C 2.088 178.665 176.600 -0.039 0.000 0.985 76 E CA 0.834 57.204 56.400 -0.051 0.000 0.801 76 E CB 0.045 29.718 29.700 -0.044 0.000 0.750 76 E HN 0.201 nan 8.360 nan 0.000 0.452 77 M N 0.318 119.886 119.600 -0.053 0.000 2.200 77 M HA -0.064 4.417 4.480 0.002 0.000 0.265 77 M C 2.209 178.501 176.300 -0.014 0.000 1.066 77 M CA 1.284 56.570 55.300 -0.024 0.000 1.127 77 M CB -0.914 31.674 32.600 -0.020 0.000 1.379 77 M HN 0.044 nan 8.290 nan 0.000 0.420 78 T N 1.193 115.712 114.554 -0.058 0.000 2.857 78 T HA 0.026 4.377 4.350 0.002 0.000 0.266 78 T C 1.954 176.688 174.700 0.055 0.000 1.048 78 T CA 1.411 63.483 62.100 -0.045 0.000 1.139 78 T CB -0.211 68.546 68.868 -0.183 0.000 0.874 78 T HN 0.461 nan 8.240 nan 0.000 0.455 79 A N 1.335 124.166 122.820 0.017 0.000 1.930 79 A HA -0.093 4.228 4.320 0.002 0.000 0.217 79 A C 2.505 180.102 177.584 0.022 0.000 1.175 79 A CA 1.808 53.862 52.037 0.027 0.000 0.627 79 A CB -1.112 17.890 19.000 0.003 0.000 0.815 79 A HN 0.450 nan 8.150 nan 0.000 0.443 80 T N -1.252 113.310 114.554 0.013 0.000 2.867 80 T HA -0.162 4.190 4.350 0.002 0.000 0.268 80 T C 1.904 176.615 174.700 0.018 0.000 1.057 80 T CA 1.323 63.422 62.100 -0.002 0.000 1.136 80 T CB -0.671 68.200 68.868 0.006 0.000 0.874 80 T HN 0.629 nan 8.240 nan 0.000 0.466 81 C N 1.028 120.374 119.300 0.076 0.000 2.440 81 C HA 0.138 4.599 4.460 0.002 0.000 0.278 81 C C 2.518 177.568 174.990 0.099 0.000 1.295 81 C CA 0.235 59.325 59.018 0.120 0.000 1.738 81 C CB -1.466 26.403 27.740 0.215 0.000 1.987 81 C HN 0.538 nan 8.230 nan 0.000 0.492 82 L N 0.489 121.772 121.223 0.100 0.000 2.275 82 L HA -0.050 4.291 4.340 0.002 0.000 0.215 82 L C 2.862 179.744 176.870 0.020 0.000 1.119 82 L CA 1.327 56.206 54.840 0.065 0.000 0.790 82 L CB -0.749 41.358 42.059 0.080 0.000 0.919 82 L HN 0.395 nan 8.230 nan 0.000 0.443 83 R N 0.441 120.920 120.500 -0.034 0.000 2.073 83 R HA -0.156 4.185 4.340 0.002 0.000 0.229 83 R C 1.703 177.850 176.300 -0.256 0.000 1.120 83 R CA 1.672 57.681 56.100 -0.152 0.000 0.967 83 R CB -0.047 30.111 30.300 -0.236 0.000 0.862 83 R HN 0.227 nan 8.270 nan 0.000 0.436 84 D N 0.722 121.032 120.400 -0.151 0.000 2.123 84 D HA -0.175 4.466 4.640 0.002 0.000 0.196 84 D C 1.892 178.320 176.300 0.212 0.000 0.992 84 D CA 1.274 55.278 54.000 0.006 0.000 0.833 84 D CB -0.111 40.803 40.800 0.190 0.000 0.954 84 D HN 0.241 nan 8.370 nan 0.000 0.455 85 L N 0.162 121.485 121.223 0.166 0.000 2.083 85 L HA -0.176 4.166 4.340 0.002 0.000 0.209 85 L C 2.064 179.052 176.870 0.196 0.000 1.083 85 L CA 1.184 56.140 54.840 0.194 0.000 0.752 85 L CB -0.340 41.774 42.059 0.091 0.000 0.899 85 L HN 0.001 nan 8.230 nan 0.000 0.433 86 D N -1.032 119.448 120.400 0.133 0.000 2.144 86 D HA -0.224 4.417 4.640 0.002 0.000 0.199 86 D C 2.080 178.518 176.300 0.230 0.000 0.984 86 D CA 1.244 55.331 54.000 0.145 0.000 0.834 86 D CB 0.061 40.928 40.800 0.110 0.000 0.955 86 D HN 0.153 nan 8.370 nan 0.000 0.465 87 Y N -0.375 119.932 120.300 0.013 0.000 2.114 87 Y HA -0.175 4.376 4.550 0.002 0.000 0.284 87 Y C 2.140 177.973 175.900 -0.112 0.000 1.143 87 Y CA 0.937 58.986 58.100 -0.084 0.000 1.135 87 Y CB -1.191 37.164 38.460 -0.174 0.000 0.980 87 Y HN 0.158 nan 8.280 nan 0.000 0.499 88 Y N -1.223 119.211 120.300 0.225 0.000 2.352 88 Y HA -0.153 4.398 4.550 0.002 0.000 0.292 88 Y C 2.336 178.269 175.900 0.054 0.000 1.136 88 Y CA 0.768 58.949 58.100 0.135 0.000 1.227 88 Y CB -0.683 37.872 38.460 0.158 0.000 0.991 88 Y HN 0.071 nan 8.280 nan 0.000 0.545 89 L N 0.275 121.625 121.223 0.212 0.000 2.093 89 L HA -0.119 4.222 4.340 0.002 0.000 0.208 89 L C 2.514 179.350 176.870 -0.057 0.000 1.085 89 L CA 1.600 56.509 54.840 0.114 0.000 0.755 89 L CB -0.494 41.653 42.059 0.147 0.000 0.904 89 L HN 0.064 nan 8.230 nan 0.000 0.435 90 R N -1.277 119.165 120.500 -0.097 0.000 2.115 90 R HA -0.125 4.217 4.340 0.002 0.000 0.230 90 R C 2.050 177.993 176.300 -0.595 0.000 1.111 90 R CA 1.279 57.176 56.100 -0.337 0.000 0.976 90 R CB -0.152 30.003 30.300 -0.241 0.000 0.870 90 R HN 0.303 nan 8.270 nan 0.000 0.445 91 L N -0.090 120.984 121.223 -0.249 0.000 2.109 91 L HA -0.090 4.251 4.340 0.002 0.000 0.207 91 L C 2.228 179.028 176.870 -0.117 0.000 1.086 91 L CA 1.088 55.879 54.840 -0.082 0.000 0.760 91 L CB -0.450 41.647 42.059 0.063 0.000 0.910 91 L HN 0.002 nan 8.230 nan 0.000 0.437 92 V N -0.335 119.470 119.914 -0.182 0.000 2.407 92 V HA -0.306 3.816 4.120 0.002 0.000 0.248 92 V C 2.625 178.511 176.094 -0.348 0.000 1.055 92 V CA 2.150 64.260 62.300 -0.318 0.000 1.049 92 V CB -1.144 30.317 31.823 -0.603 0.000 0.662 92 V HN 0.707 nan 8.190 nan 0.000 0.455 93 T N -2.336 112.020 114.554 -0.329 0.000 2.867 93 T HA -0.219 4.133 4.350 0.002 0.000 0.268 93 T C 1.810 176.382 174.700 -0.214 0.000 1.057 93 T CA 1.556 63.480 62.100 -0.293 0.000 1.136 93 T CB -0.507 68.181 68.868 -0.299 0.000 0.874 93 T HN 0.423 nan 8.240 nan 0.000 0.466 94 Y N 2.208 122.424 120.300 -0.139 0.000 2.220 94 Y HA 0.251 4.802 4.550 0.002 0.000 0.291 94 Y C 2.996 178.799 175.900 -0.161 0.000 1.129 94 Y CA 0.102 58.131 58.100 -0.118 0.000 1.161 94 Y CB -1.347 37.063 38.460 -0.083 0.000 0.997 94 Y HN 0.348 nan 8.280 nan 0.000 0.522 95 G N 0.143 108.899 108.800 -0.074 0.000 2.418 95 G HA2 -0.223 3.739 3.960 0.002 0.000 0.217 95 G HA3 -0.223 3.739 3.960 0.002 0.000 0.217 95 G C 1.807 176.335 174.900 -0.620 0.000 1.158 95 G CA 1.145 46.113 45.100 -0.221 0.000 0.771 95 G HN 0.375 nan 8.290 nan 0.000 0.545 96 I N 0.975 121.048 120.570 -0.828 0.000 2.113 96 I HA -0.194 3.977 4.170 0.002 0.000 0.238 96 I C 2.980 178.928 176.117 -0.280 0.000 1.070 96 I CA 1.509 62.341 61.300 -0.780 0.000 1.332 96 I CB -0.361 37.353 38.000 -0.476 0.000 1.044 96 I HN 0.185 nan 8.210 nan 0.000 0.402 97 V N -0.900 118.922 119.914 -0.153 0.000 2.759 97 V HA -0.105 4.016 4.120 0.002 0.000 0.256 97 V C 2.355 178.474 176.094 0.041 0.000 1.080 97 V CA 1.550 63.821 62.300 -0.049 0.000 1.101 97 V CB -1.182 30.636 31.823 -0.007 0.000 0.698 97 V HN 0.348 nan 8.190 nan 0.000 0.477 98 A N 0.289 123.146 122.820 0.062 0.000 2.016 98 A HA 0.403 4.724 4.320 0.002 0.000 0.217 98 A C 2.279 180.045 177.584 0.302 0.000 1.162 98 A CA 1.375 53.508 52.037 0.159 0.000 0.662 98 A CB -0.758 18.287 19.000 0.075 0.000 0.812 98 A HN 1.724 nan 8.150 nan 0.000 0.450 99 G N -0.448 108.511 108.800 0.265 0.000 2.157 99 G HA2 -0.187 3.774 3.960 0.002 0.000 0.248 99 G HA3 -0.187 3.774 3.960 0.002 0.000 0.248 99 G C -0.277 174.807 174.900 0.307 0.000 0.979 99 G CA 0.848 46.180 45.100 0.388 0.000 0.650 99 G HN 1.169 nan 8.290 nan 0.000 0.529 100 D N -2.373 118.186 120.400 0.265 0.000 2.665 100 D HA 0.453 5.095 4.640 0.002 0.000 0.287 100 D C 0.639 177.019 176.300 0.132 0.000 1.266 100 D CA 0.035 54.128 54.000 0.155 0.000 0.830 100 D CB 0.749 41.551 40.800 0.004 0.000 1.356 100 D HN 0.881 nan 8.370 nan 0.000 0.437 101 V N -2.376 117.468 119.914 -0.117 0.000 3.499 101 V HA 0.201 4.322 4.120 0.002 0.000 0.308 101 V C 1.012 176.993 176.094 -0.188 0.000 1.319 101 V CA 0.688 62.821 62.300 -0.278 0.000 1.194 101 V CB -0.853 30.279 31.823 -1.152 0.000 1.072 101 V HN 0.598 nan 8.190 nan 0.000 0.426 102 T N 1.764 116.270 114.554 -0.080 0.000 2.812 102 T HA 0.012 4.364 4.350 0.002 0.000 0.264 102 T C -0.168 174.545 174.700 0.022 0.000 1.042 102 T CA 2.101 64.188 62.100 -0.022 0.000 1.140 102 T CB -0.976 67.876 68.868 -0.027 0.000 0.870 102 T HN 0.538 nan 8.240 nan 0.000 0.445 103 P HA 0.078 nan 4.420 nan 0.000 0.217 103 P C 1.370 178.726 177.300 0.094 0.000 1.150 103 P CA 0.806 63.928 63.100 0.038 0.000 0.832 103 P CB -0.193 31.532 31.700 0.043 0.000 0.787 104 I N -0.755 119.892 120.570 0.128 0.000 2.315 104 I HA -0.206 3.965 4.170 0.002 0.000 0.248 104 I C 2.471 178.739 176.117 0.251 0.000 1.117 104 I CA 1.351 62.773 61.300 0.204 0.000 1.404 104 I CB -0.442 37.714 38.000 0.260 0.000 1.071 104 I HN -0.048 nan 8.210 nan 0.000 0.419 105 E N 1.540 121.892 120.200 0.252 0.000 2.028 105 E HA -0.210 4.141 4.350 0.002 0.000 0.191 105 E C 1.998 178.695 176.600 0.161 0.000 0.988 105 E CA 1.573 58.141 56.400 0.280 0.000 0.799 105 E CB -0.080 29.792 29.700 0.287 0.000 0.755 105 E HN 0.373 nan 8.360 nan 0.000 0.447 106 E N -0.172 120.089 120.200 0.102 0.000 2.118 106 E HA -0.164 4.188 4.350 0.002 0.000 0.195 106 E C 2.172 178.798 176.600 0.044 0.000 0.992 106 E CA 1.303 57.738 56.400 0.057 0.000 0.804 106 E CB -0.096 29.618 29.700 0.024 0.000 0.741 106 E HN 0.373 nan 8.360 nan 0.000 0.458 107 I N -0.338 120.260 120.570 0.046 0.000 2.272 107 I HA -0.053 4.118 4.170 0.002 0.000 0.235 107 I C 2.192 178.322 176.117 0.021 0.000 1.071 107 I CA 1.148 62.456 61.300 0.012 0.000 1.374 107 I CB -0.150 37.847 38.000 -0.005 0.000 1.121 107 I HN 0.074 nan 8.210 nan 0.000 0.420 108 G N -0.424 108.410 108.800 0.057 0.000 3.277 108 G HA2 0.348 4.310 3.960 0.002 0.000 0.243 108 G HA3 0.348 4.310 3.960 0.002 0.000 0.243 108 G C 1.143 176.196 174.900 0.255 0.000 1.107 108 G CA -0.097 45.040 45.100 0.061 0.000 0.771 108 G HN 0.177 nan 8.290 nan 0.000 0.544 109 L N -0.370 120.982 121.223 0.216 0.000 2.694 109 L HA 0.241 4.582 4.340 0.002 0.000 0.228 109 L C 0.655 177.601 176.870 0.128 0.000 1.048 109 L CA 0.094 55.058 54.840 0.206 0.000 0.887 109 L CB 0.491 42.674 42.059 0.207 0.000 1.265 109 L HN -0.158 nan 8.230 nan 0.000 0.492 110 V N 2.438 122.415 119.914 0.106 0.000 2.420 110 V HA 0.205 4.326 4.120 0.002 0.000 0.274 110 V C 1.148 177.274 176.094 0.053 0.000 1.003 110 V CA 1.017 63.360 62.300 0.072 0.000 1.092 110 V CB -0.342 31.517 31.823 0.061 0.000 1.002 110 V HN 0.640 nan 8.190 nan 0.000 0.473 111 G N 3.743 112.572 108.800 0.049 0.000 2.212 111 G HA2 -0.204 3.757 3.960 0.002 0.000 0.255 111 G HA3 -0.204 3.757 3.960 0.002 0.000 0.255 111 G C 0.536 175.458 174.900 0.037 0.000 1.062 111 G CA 0.298 45.419 45.100 0.036 0.000 0.815 111 G HN 0.845 nan 8.290 nan 0.000 0.497 112 V N -0.201 119.757 119.914 0.073 0.000 2.488 112 V HA 0.045 4.166 4.120 0.002 0.000 0.246 112 V C 2.673 178.850 176.094 0.139 0.000 1.046 112 V CA 2.613 64.977 62.300 0.107 0.000 1.053 112 V CB -0.262 31.696 31.823 0.225 0.000 0.679 112 V HN 0.551 nan 8.190 nan 0.000 0.458 113 R N -0.390 120.189 120.500 0.132 0.000 2.115 113 R HA -0.115 4.227 4.340 0.002 0.000 0.226 113 R C 2.142 178.500 176.300 0.096 0.000 1.100 113 R CA 1.553 57.737 56.100 0.140 0.000 0.980 113 R CB -0.144 30.210 30.300 0.090 0.000 0.875 113 R HN 0.513 nan 8.270 nan 0.000 0.445 114 E N 0.428 120.659 120.200 0.052 0.000 2.153 114 E HA -0.177 4.175 4.350 0.002 0.000 0.194 114 E C 1.765 178.370 176.600 0.008 0.000 0.988 114 E CA 1.125 57.543 56.400 0.029 0.000 0.811 114 E CB -0.023 29.687 29.700 0.017 0.000 0.746 114 E HN 0.253 nan 8.360 nan 0.000 0.466 115 M N -0.902 118.676 119.600 -0.037 0.000 2.081 115 M HA -0.162 4.319 4.480 0.002 0.000 0.261 115 M C 1.371 177.617 176.300 -0.091 0.000 1.075 115 M CA 1.525 56.750 55.300 -0.125 0.000 1.133 115 M CB -0.069 32.358 32.600 -0.288 0.000 1.330 115 M HN 0.116 nan 8.290 nan 0.000 0.414 116 Y N 0.994 121.327 120.300 0.056 0.000 2.293 116 Y HA -0.126 4.425 4.550 0.002 0.000 0.291 116 Y C 2.268 178.191 175.900 0.038 0.000 1.137 116 Y CA 1.190 59.322 58.100 0.052 0.000 1.202 116 Y CB -0.911 37.584 38.460 0.058 0.000 0.990 116 Y HN 0.411 nan 8.280 nan 0.000 0.537 117 N N -0.987 117.816 118.700 0.172 0.000 2.244 117 N HA -0.151 4.591 4.740 0.002 0.000 0.183 117 N C 2.118 177.672 175.510 0.075 0.000 1.016 117 N CA 1.320 54.432 53.050 0.104 0.000 0.866 117 N CB -0.470 38.062 38.487 0.075 0.000 0.980 117 N HN 0.218 nan 8.380 nan 0.000 0.430 118 S N 0.533 116.268 115.700 0.060 0.000 2.371 118 S HA 0.108 4.580 4.470 0.002 0.000 0.224 118 S C 1.931 176.559 174.600 0.048 0.000 1.029 118 S CA 0.438 58.662 58.200 0.040 0.000 0.978 118 S CB -0.121 63.091 63.200 0.020 0.000 0.833 118 S HN 0.192 nan 8.310 nan 0.000 0.466 119 L N 0.494 121.756 121.223 0.065 0.000 2.201 119 L HA 0.118 4.460 4.340 0.002 0.000 0.212 119 L C 1.871 178.796 176.870 0.092 0.000 1.105 119 L CA 0.795 55.684 54.840 0.081 0.000 0.775 119 L CB -0.614 41.513 42.059 0.113 0.000 0.913 119 L HN 0.604 nan 8.230 nan 0.000 0.440 120 G N -0.243 108.618 108.800 0.101 0.000 2.131 120 G HA2 -0.228 3.734 3.960 0.002 0.000 0.223 120 G HA3 -0.228 3.734 3.960 0.002 0.000 0.223 120 G C 0.219 175.172 174.900 0.089 0.000 0.990 120 G CA 0.140 45.289 45.100 0.082 0.000 0.671 120 G HN 0.261 nan 8.290 nan 0.000 0.521 121 T N 2.379 117.015 114.554 0.137 0.000 2.869 121 T HA 0.506 4.857 4.350 0.002 0.000 0.295 121 T C -2.226 172.490 174.700 0.027 0.000 0.987 121 T CA -0.705 61.453 62.100 0.098 0.000 1.109 121 T CB 1.752 70.719 68.868 0.165 0.000 0.932 121 T HN 0.121 nan 8.240 nan 0.000 0.518 122 P HA 0.286 nan 4.420 nan 0.000 0.276 122 P C 0.697 177.926 177.300 -0.118 0.000 1.264 122 P CA -0.303 62.773 63.100 -0.040 0.000 0.769 122 P CB 0.371 32.057 31.700 -0.023 0.000 0.840 123 I N 6.197 126.699 120.570 -0.114 0.000 2.439 123 I HA -0.048 4.124 4.170 0.002 0.000 0.251 123 I C -0.778 175.255 176.117 -0.140 0.000 1.139 123 I CA 0.651 61.842 61.300 -0.181 0.000 1.438 123 I CB -0.442 37.513 38.000 -0.077 0.000 1.085 123 I HN 0.277 nan 8.210 nan 0.000 0.427 124 P HA -0.114 nan 4.420 nan 0.000 0.221 124 P C 1.353 178.604 177.300 -0.081 0.000 1.150 124 P CA 1.690 64.746 63.100 -0.074 0.000 0.800 124 P CB -0.058 31.613 31.700 -0.047 0.000 0.787 125 A N 0.058 122.829 122.820 -0.081 0.000 1.930 125 A HA -0.072 4.249 4.320 0.002 0.000 0.217 125 A C 2.387 179.907 177.584 -0.107 0.000 1.175 125 A CA 1.485 53.480 52.037 -0.070 0.000 0.627 125 A CB -1.524 17.454 19.000 -0.036 0.000 0.815 125 A HN 0.065 nan 8.150 nan 0.000 0.443 126 V N -0.182 119.627 119.914 -0.175 0.000 2.427 126 V HA -0.193 3.928 4.120 0.002 0.000 0.248 126 V C 2.983 178.961 176.094 -0.192 0.000 1.051 126 V CA 1.727 63.891 62.300 -0.227 0.000 1.048 126 V CB -1.186 30.376 31.823 -0.435 0.000 0.666 126 V HN 0.583 nan 8.190 nan 0.000 0.456 127 A N 0.082 122.801 122.820 -0.168 0.000 1.930 127 A HA -0.217 4.104 4.320 0.002 0.000 0.217 127 A C 2.186 179.709 177.584 -0.102 0.000 1.175 127 A CA 1.870 53.827 52.037 -0.134 0.000 0.627 127 A CB -0.426 18.509 19.000 -0.107 0.000 0.815 127 A HN 0.518 nan 8.150 nan 0.000 0.443 128 E N 0.107 120.251 120.200 -0.094 0.000 2.208 128 E HA 0.001 4.352 4.350 0.002 0.000 0.193 128 E C 1.890 178.431 176.600 -0.100 0.000 0.988 128 E CA 1.168 57.518 56.400 -0.083 0.000 0.828 128 E CB -0.625 29.034 29.700 -0.070 0.000 0.763 128 E HN 0.422 nan 8.360 nan 0.000 0.478 129 G N 1.341 110.074 108.800 -0.112 0.000 2.404 129 G HA2 -0.211 3.750 3.960 0.002 0.000 0.215 129 G HA3 -0.211 3.750 3.960 0.002 0.000 0.215 129 G C 1.641 176.486 174.900 -0.092 0.000 1.174 129 G CA 0.990 46.016 45.100 -0.123 0.000 0.780 129 G HN 0.482 nan 8.290 nan 0.000 0.537 130 I N -1.962 118.566 120.570 -0.069 0.000 2.830 130 I HA 0.111 4.282 4.170 0.002 0.000 0.263 130 I C 2.554 178.645 176.117 -0.045 0.000 1.230 130 I CA 0.575 61.873 61.300 -0.004 0.000 1.480 130 I CB -0.214 37.801 38.000 0.025 0.000 1.095 130 I HN -0.021 nan 8.210 nan 0.000 0.455 131 R N 1.678 122.134 120.500 -0.074 0.000 2.096 131 R HA -0.055 4.286 4.340 0.002 0.000 0.235 131 R C 2.570 178.785 176.300 -0.142 0.000 1.127 131 R CA 1.564 57.606 56.100 -0.097 0.000 0.968 131 R CB -0.393 29.861 30.300 -0.076 0.000 0.861 131 R HN 0.549 nan 8.270 nan 0.000 0.440 132 A N 0.915 123.656 122.820 -0.133 0.000 1.898 132 A HA -0.140 4.181 4.320 0.002 0.000 0.216 132 A C 2.157 179.637 177.584 -0.174 0.000 1.181 132 A CA 1.190 53.142 52.037 -0.141 0.000 0.620 132 A CB -0.348 18.568 19.000 -0.139 0.000 0.819 132 A HN 0.174 nan 8.150 nan 0.000 0.442 133 M N -0.764 118.727 119.600 -0.183 0.000 2.117 133 M HA -0.156 4.325 4.480 0.002 0.000 0.262 133 M C 2.299 178.267 176.300 -0.552 0.000 1.065 133 M CA 1.935 57.098 55.300 -0.227 0.000 1.114 133 M CB -0.380 32.190 32.600 -0.050 0.000 1.361 133 M HN 0.503 nan 8.290 nan 0.000 0.408 134 K N 0.689 120.620 120.400 -0.781 0.000 2.009 134 K HA -0.206 4.115 4.320 0.002 0.000 0.210 134 K C 1.548 177.861 176.600 -0.479 0.000 1.049 134 K CA 1.838 57.521 56.287 -1.007 0.000 0.929 134 K CB -0.048 32.112 32.500 -0.566 0.000 0.714 134 K HN 0.268 nan 8.250 nan 0.000 0.440 135 N N 0.309 118.836 118.700 -0.288 0.000 2.188 135 N HA -0.111 4.630 4.740 0.002 0.000 0.184 135 N C 1.754 177.179 175.510 -0.141 0.000 1.018 135 N CA 1.060 54.008 53.050 -0.169 0.000 0.858 135 N CB -0.214 38.200 38.487 -0.122 0.000 0.989 135 N HN 0.035 nan 8.380 nan 0.000 0.426 136 V N 0.932 120.753 119.914 -0.155 0.000 2.488 136 V HA -0.028 4.093 4.120 0.002 0.000 0.246 136 V C 2.294 178.333 176.094 -0.091 0.000 1.046 136 V CA 1.518 63.755 62.300 -0.104 0.000 1.053 136 V CB -0.819 30.950 31.823 -0.090 0.000 0.679 136 V HN 0.265 nan 8.190 nan 0.000 0.458 137 A N -0.942 121.795 122.820 -0.139 0.000 1.897 137 A HA -0.210 4.111 4.320 0.002 0.000 0.215 137 A C 2.298 179.866 177.584 -0.028 0.000 1.181 137 A CA 1.980 53.980 52.037 -0.062 0.000 0.620 137 A CB -1.056 17.918 19.000 -0.044 0.000 0.821 137 A HN 0.566 nan 8.150 nan 0.000 0.443 138 C N 0.398 119.656 119.300 -0.070 0.000 2.432 138 C HA -0.053 4.408 4.460 0.002 0.000 0.280 138 C C 3.317 178.298 174.990 -0.014 0.000 1.353 138 C CA 1.221 60.228 59.018 -0.018 0.000 1.766 138 C CB -1.225 26.495 27.740 -0.033 0.000 1.924 138 C HN 0.791 nan 8.230 nan 0.000 0.509 139 S N 1.110 116.791 115.700 -0.031 0.000 2.402 139 S HA -0.064 4.408 4.470 0.002 0.000 0.229 139 S C 1.601 176.195 174.600 -0.009 0.000 1.021 139 S CA 1.249 59.436 58.200 -0.022 0.000 0.974 139 S CB -0.633 62.549 63.200 -0.030 0.000 0.800 139 S HN 0.645 nan 8.310 nan 0.000 0.484 140 L N -0.021 121.199 121.223 -0.005 0.000 2.109 140 L HA 0.139 4.480 4.340 0.002 0.000 0.207 140 L C 0.689 177.565 176.870 0.011 0.000 1.086 140 L CA 0.268 55.110 54.840 0.003 0.000 0.760 140 L CB -0.559 41.505 42.059 0.007 0.000 0.910 140 L HN 0.241 nan 8.230 nan 0.000 0.437 141 L N -0.658 120.576 121.223 0.018 0.000 2.475 141 L HA 0.120 4.461 4.340 0.002 0.000 0.253 141 L C 0.982 177.863 176.870 0.020 0.000 1.198 141 L CA 0.302 55.157 54.840 0.025 0.000 0.814 141 L CB 0.674 42.760 42.059 0.044 0.000 1.134 141 L HN 0.108 nan 8.230 nan 0.000 0.478 142 S N -0.142 115.570 115.700 0.021 0.000 2.634 142 S HA 0.420 4.891 4.470 0.002 0.000 0.261 142 S C 1.133 175.746 174.600 0.021 0.000 1.271 142 S CA -0.125 58.085 58.200 0.017 0.000 0.985 142 S CB 0.593 63.803 63.200 0.016 0.000 0.968 142 S HN 0.682 nan 8.310 nan 0.000 0.568 143 A N 0.448 123.278 122.820 0.016 0.000 1.902 143 A HA -0.082 4.240 4.320 0.002 0.000 0.217 143 A C 2.115 179.713 177.584 0.024 0.000 1.181 143 A CA 1.614 53.661 52.037 0.017 0.000 0.623 143 A CB -1.085 17.922 19.000 0.012 0.000 0.818 143 A HN 0.930 nan 8.150 nan 0.000 0.443 144 E N -0.354 119.860 120.200 0.024 0.000 2.072 144 E HA -0.146 4.205 4.350 0.002 0.000 0.190 144 E C 1.357 177.982 176.600 0.041 0.000 0.982 144 E CA 1.086 57.504 56.400 0.029 0.000 0.803 144 E CB -0.177 29.538 29.700 0.024 0.000 0.755 144 E HN 0.517 nan 8.360 nan 0.000 0.453 145 D N 0.619 121.044 120.400 0.042 0.000 2.183 145 D HA -0.065 4.576 4.640 0.002 0.000 0.203 145 D C 1.808 178.156 176.300 0.079 0.000 0.969 145 D CA 1.018 55.053 54.000 0.058 0.000 0.842 145 D CB -0.192 40.636 40.800 0.046 0.000 0.957 145 D HN 0.137 nan 8.370 nan 0.000 0.484 146 A N 0.872 123.731 122.820 0.065 0.000 1.969 146 A HA 0.006 4.327 4.320 0.002 0.000 0.218 146 A C 2.258 179.894 177.584 0.086 0.000 1.169 146 A CA 1.850 53.930 52.037 0.072 0.000 0.635 146 A CB -0.516 18.508 19.000 0.040 0.000 0.810 146 A HN 0.226 nan 8.150 nan 0.000 0.445 147 A N -0.428 122.434 122.820 0.069 0.000 1.929 147 A HA -0.112 4.210 4.320 0.002 0.000 0.216 147 A C 2.025 179.659 177.584 0.083 0.000 1.176 147 A CA 1.648 53.723 52.037 0.064 0.000 0.628 147 A CB -0.410 18.615 19.000 0.042 0.000 0.816 147 A HN 0.655 nan 8.150 nan 0.000 0.444 148 E N -0.156 120.105 120.200 0.103 0.000 2.028 148 E HA -0.052 4.299 4.350 0.002 0.000 0.190 148 E C 2.135 178.888 176.600 0.254 0.000 0.984 148 E CA 0.896 57.379 56.400 0.139 0.000 0.800 148 E CB -0.236 29.550 29.700 0.142 0.000 0.758 148 E HN 0.488 nan 8.360 nan 0.000 0.448 149 A N 0.658 123.640 122.820 0.270 0.000 1.969 149 A HA -0.058 4.263 4.320 0.002 0.000 0.218 149 A C 2.347 180.210 177.584 0.465 0.000 1.169 149 A CA 1.518 53.776 52.037 0.367 0.000 0.635 149 A CB -0.988 18.177 19.000 0.274 0.000 0.810 149 A HN 0.447 nan 8.150 nan 0.000 0.445 150 G N 0.078 109.087 108.800 0.347 0.000 2.443 150 G HA2 -0.156 3.806 3.960 0.002 0.000 0.219 150 G HA3 -0.156 3.806 3.960 0.002 0.000 0.219 150 G C 1.872 176.933 174.900 0.268 0.000 1.131 150 G CA 1.544 46.850 45.100 0.343 0.000 0.775 150 G HN 0.819 nan 8.290 nan 0.000 0.547 151 S N -0.192 115.585 115.700 0.130 0.000 2.423 151 S HA -0.102 4.369 4.470 0.002 0.000 0.231 151 S C 2.050 176.615 174.600 -0.058 0.000 1.014 151 S CA 1.033 59.219 58.200 -0.023 0.000 0.965 151 S CB -0.585 62.503 63.200 -0.187 0.000 0.785 151 S HN 0.467 nan 8.310 nan 0.000 0.495 152 Y N 0.432 120.782 120.300 0.083 0.000 2.286 152 Y HA 0.185 4.735 4.550 0.001 0.000 0.293 152 Y C 2.017 177.935 175.900 0.030 0.000 1.124 152 Y CA 0.697 58.803 58.100 0.009 0.000 1.178 152 Y CB -0.583 37.801 38.460 -0.126 0.000 1.010 152 Y HN 0.202 nan 8.280 nan 0.000 0.536 153 F N 0.526 120.622 119.950 0.243 0.000 2.134 153 F HA -0.215 4.313 4.527 0.001 0.000 0.299 153 F C 2.046 177.912 175.800 0.110 0.000 1.097 153 F CA 1.446 59.537 58.000 0.152 0.000 1.264 153 F CB -0.514 38.544 39.000 0.096 0.000 1.001 153 F HN 0.054 nan 8.300 nan 0.000 0.479 154 D N -0.454 120.116 120.400 0.284 0.000 2.144 154 D HA -0.221 4.420 4.640 0.002 0.000 0.199 154 D C 2.107 178.495 176.300 0.145 0.000 0.984 154 D CA 1.109 55.207 54.000 0.164 0.000 0.834 154 D CB -0.642 40.229 40.800 0.119 0.000 0.955 154 D HN 0.250 nan 8.370 nan 0.000 0.465 155 F N 1.428 121.403 119.950 0.043 0.000 2.134 155 F HA -0.195 4.334 4.527 0.003 0.000 0.299 155 F C 2.147 177.973 175.800 0.043 0.000 1.097 155 F CA 0.946 58.964 58.000 0.030 0.000 1.264 155 F CB -0.097 38.917 39.000 0.023 0.000 1.001 155 F HN -0.223 nan 8.300 nan 0.000 0.479 156 V N 0.606 120.601 119.914 0.135 0.000 2.515 156 V HA -0.279 3.843 4.120 0.002 0.000 0.250 156 V C 2.374 178.410 176.094 -0.098 0.000 1.058 156 V CA 1.843 64.151 62.300 0.014 0.000 1.064 156 V CB -0.605 31.265 31.823 0.080 0.000 0.675 156 V HN 0.359 nan 8.190 nan 0.000 0.461 157 I N 0.953 121.499 120.570 -0.040 0.000 2.202 157 I HA -0.130 4.041 4.170 0.002 0.000 0.242 157 I C 2.606 178.663 176.117 -0.100 0.000 1.091 157 I CA 1.734 62.996 61.300 -0.063 0.000 1.368 157 I CB -0.870 37.123 38.000 -0.013 0.000 1.058 157 I HN 0.398 nan 8.210 nan 0.000 0.410 158 G N 0.353 109.079 108.800 -0.123 0.000 2.408 158 G HA2 -0.195 3.766 3.960 0.002 0.000 0.217 158 G HA3 -0.195 3.766 3.960 0.002 0.000 0.217 158 G C 1.843 176.622 174.900 -0.201 0.000 1.150 158 G CA 0.766 45.778 45.100 -0.146 0.000 0.776 158 G HN 0.482 nan 8.290 nan 0.000 0.542 159 A N 0.527 123.161 122.820 -0.311 0.000 1.930 159 A HA 0.101 4.422 4.320 0.002 0.000 0.217 159 A C 2.430 179.937 177.584 -0.127 0.000 1.175 159 A CA 1.607 53.480 52.037 -0.274 0.000 0.627 159 A CB -0.295 18.488 19.000 -0.362 0.000 0.815 159 A HN 0.387 nan 8.150 nan 0.000 0.443 160 M N -0.583 118.950 119.600 -0.112 0.000 2.200 160 M HA -0.078 4.404 4.480 0.002 0.000 0.265 160 M C 1.273 177.539 176.300 -0.055 0.000 1.066 160 M CA 0.799 56.060 55.300 -0.065 0.000 1.127 160 M CB -0.241 32.298 32.600 -0.101 0.000 1.379 160 M HN 0.454 nan 8.290 nan 0.000 0.420 161 Q N 0.000 119.759 119.800 -0.069 0.000 2.315 161 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 161 Q CA 0.000 55.772 55.803 -0.052 0.000 1.022 161 Q CB 0.000 28.706 28.738 -0.053 0.000 1.108 161 Q HN 0.000 nan 8.270 nan 0.000 0.481