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 1f75_1_A DATA FIRST_RESID 14 DATA SEQUENCE NINAAQIPKH IAIIMDGNGR WAKQKKMPRI KGHYEGMQTV RKITRYASDL DATA SEQUENCE GVKYLTLYAF XXXXXXXXXX XXNYLMKLPG DFLNTFLPEL IEKNVKVETI DATA SEQUENCE GFIDDLPDHT KKAVLEAKEK TKHNTGLTLV FALNYGGRKE IISAVQLIAE DATA SEQUENCE RYKSGEISLD EISETHFNEY LFTANMPDPE LLIRTSGEER LSNFLIWQCS DATA SEQUENCE YSEFVFIDEF WPDFNEESLA QCISIYQNR 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 14 N HA 0.000 nan 4.740 nan 0.000 0.220 14 N C 0.000 175.531 175.510 0.036 0.000 1.280 14 N CA 0.000 53.075 53.050 0.041 0.000 0.885 14 N CB 0.000 38.518 38.487 0.052 0.000 1.341 15 I N 3.545 124.136 120.570 0.034 0.000 2.347 15 I HA 0.166 4.338 4.170 0.004 0.000 0.294 15 I C 1.103 177.238 176.117 0.031 0.000 1.090 15 I CA -0.098 61.219 61.300 0.028 0.000 1.314 15 I CB 0.301 38.315 38.000 0.023 0.000 1.423 15 I HN 0.447 nan 8.210 nan 0.000 0.503 16 N N 5.864 124.578 118.700 0.023 0.000 2.453 16 N HA -0.050 4.692 4.740 0.004 0.000 0.183 16 N C 0.910 176.429 175.510 0.014 0.000 1.041 16 N CA 0.797 53.856 53.050 0.016 0.000 0.900 16 N CB 0.020 38.515 38.487 0.013 0.000 0.961 16 N HN 0.816 nan 8.380 nan 0.000 0.443 17 A N 0.809 123.639 122.820 0.017 0.000 2.291 17 A HA 0.346 4.668 4.320 0.004 0.000 0.268 17 A C 1.346 178.943 177.584 0.022 0.000 1.579 17 A CA 0.597 52.644 52.037 0.016 0.000 0.854 17 A CB -0.825 18.184 19.000 0.015 0.000 1.370 17 A HN 0.246 nan 8.150 nan 0.000 0.576 18 A N -1.520 121.313 122.820 0.022 0.000 2.207 18 A HA 0.062 4.385 4.320 0.004 0.000 0.205 18 A C 1.189 178.802 177.584 0.049 0.000 1.310 18 A CA 0.753 52.807 52.037 0.029 0.000 0.926 18 A CB -0.564 18.449 19.000 0.023 0.000 0.778 18 A HN 0.537 nan 8.150 nan 0.000 0.497 19 Q N -0.358 119.477 119.800 0.058 0.000 2.282 19 Q HA 0.210 4.552 4.340 0.004 0.000 0.206 19 Q C -0.164 175.922 176.000 0.142 0.000 0.878 19 Q CA 0.103 55.965 55.803 0.099 0.000 0.944 19 Q CB 0.464 29.244 28.738 0.070 0.000 1.100 19 Q HN 0.523 nan 8.270 nan 0.000 0.509 20 I N 3.169 123.786 120.570 0.078 0.000 2.352 20 I HA 0.232 4.404 4.170 0.004 0.000 0.290 20 I C -2.075 174.051 176.117 0.015 0.000 1.036 20 I CA -2.470 58.853 61.300 0.039 0.000 1.336 20 I CB 0.603 38.601 38.000 -0.003 0.000 1.407 20 I HN -0.202 nan 8.210 nan 0.000 0.497 21 P HA 0.115 nan 4.420 nan 0.000 0.266 21 P C 0.512 177.783 177.300 -0.049 0.000 1.195 21 P CA -0.079 62.926 63.100 -0.159 0.000 0.768 21 P CB 0.806 32.265 31.700 -0.402 0.000 0.838 22 K N 0.759 121.163 120.400 0.007 0.000 2.116 22 K HA -0.061 4.261 4.320 0.004 0.000 0.203 22 K C 0.608 177.310 176.600 0.171 0.000 1.052 22 K CA 1.014 57.351 56.287 0.084 0.000 0.952 22 K CB -0.024 32.542 32.500 0.109 0.000 0.729 22 K HN 0.539 nan 8.250 nan 0.000 0.446 23 H N 0.172 119.237 119.070 -0.007 0.000 2.823 23 H HA 0.401 4.959 4.556 0.003 0.000 0.332 23 H C -1.430 173.850 175.328 -0.079 0.000 0.980 23 H CA -1.091 54.956 56.048 -0.001 0.000 1.286 23 H CB 0.279 29.999 29.762 -0.069 0.000 1.541 23 H HN -0.074 nan 8.280 nan 0.000 0.521 24 I N 3.821 124.581 120.570 0.318 0.000 2.433 24 I HA 0.568 4.740 4.170 0.004 0.000 0.292 24 I C -0.145 176.059 176.117 0.144 0.000 1.001 24 I CA -0.962 60.385 61.300 0.079 0.000 1.119 24 I CB 1.788 39.812 38.000 0.039 0.000 1.289 24 I HN 0.618 nan 8.210 nan 0.000 0.438 25 A N 7.766 130.587 122.820 0.001 0.000 2.342 25 A HA 0.907 5.229 4.320 0.004 0.000 0.323 25 A C -0.776 176.845 177.584 0.061 0.000 1.125 25 A CA -0.483 51.608 52.037 0.088 0.000 0.785 25 A CB 1.036 20.071 19.000 0.057 0.000 1.221 25 A HN 0.666 nan 8.150 nan 0.000 0.463 26 I N 2.133 122.718 120.570 0.025 0.000 2.582 26 I HA 0.372 4.544 4.170 0.004 0.000 0.292 26 I C -0.880 175.082 176.117 -0.260 0.000 1.066 26 I CA -0.400 60.826 61.300 -0.123 0.000 1.053 26 I CB 2.209 40.077 38.000 -0.221 0.000 1.241 26 I HN 0.490 nan 8.210 nan 0.000 0.421 27 I N 5.926 126.335 120.570 -0.268 0.000 2.307 27 I HA 0.310 4.482 4.170 0.004 0.000 0.287 27 I C -0.132 175.743 176.117 -0.404 0.000 1.054 27 I CA -0.330 60.778 61.300 -0.320 0.000 1.218 27 I CB 0.825 38.701 38.000 -0.206 0.000 1.398 27 I HN 0.425 nan 8.210 nan 0.000 0.475 28 M N 5.596 124.820 119.600 -0.626 0.000 2.184 28 M HA 0.202 4.684 4.480 0.004 0.000 0.351 28 M C -0.576 175.498 176.300 -0.376 0.000 1.395 28 M CA 0.629 55.392 55.300 -0.894 0.000 1.117 28 M CB 0.241 31.977 32.600 -1.440 0.000 1.708 28 M HN 0.403 nan 8.290 nan 0.000 0.468 29 D N 1.021 121.348 120.400 -0.122 0.000 2.596 29 D HA 0.575 5.218 4.640 0.004 0.000 0.234 29 D C 0.303 176.752 176.300 0.248 0.000 1.181 29 D CA 0.518 54.574 54.000 0.093 0.000 0.856 29 D CB 1.949 42.834 40.800 0.141 0.000 1.498 29 D HN 0.732 nan 8.370 nan 0.000 0.446 30 G N 1.679 110.627 108.800 0.247 0.000 2.132 30 G HA2 -0.274 3.688 3.960 0.004 0.000 0.228 30 G HA3 -0.274 3.688 3.960 0.004 0.000 0.228 30 G C 0.847 175.813 174.900 0.111 0.000 1.000 30 G CA 0.339 45.607 45.100 0.280 0.000 0.693 30 G HN 0.448 nan 8.290 nan 0.000 0.515 31 N N 0.417 119.174 118.700 0.096 0.000 2.171 31 N HA -0.004 4.739 4.740 0.004 0.000 0.184 31 N C 2.400 177.962 175.510 0.087 0.000 1.021 31 N CA 1.875 54.973 53.050 0.080 0.000 0.854 31 N CB -0.589 37.931 38.487 0.055 0.000 0.994 31 N HN 0.547 nan 8.380 nan 0.000 0.426 32 G N 0.770 109.586 108.800 0.027 0.000 2.404 32 G HA2 -0.187 3.775 3.960 0.004 0.000 0.214 32 G HA3 -0.187 3.775 3.960 0.004 0.000 0.214 32 G C 1.637 176.503 174.900 -0.057 0.000 1.189 32 G CA 0.266 45.371 45.100 0.009 0.000 0.789 32 G HN 0.236 nan 8.290 nan 0.000 0.533 33 R N -1.062 119.338 120.500 -0.166 0.000 2.127 33 R HA -0.125 4.218 4.340 0.004 0.000 0.238 33 R C 2.203 178.183 176.300 -0.533 0.000 1.134 33 R CA 1.319 57.222 56.100 -0.329 0.000 0.975 33 R CB -0.371 29.707 30.300 -0.370 0.000 0.865 33 R HN 0.573 nan 8.270 nan 0.000 0.447 34 W N 1.009 121.828 121.300 -0.802 0.000 2.358 34 W HA -0.150 4.512 4.660 0.003 0.000 0.303 34 W C 2.162 178.557 176.519 -0.207 0.000 1.208 34 W CA 1.655 58.669 57.345 -0.552 0.000 1.274 34 W CB -0.186 29.110 29.460 -0.274 0.000 1.138 34 W HN 0.076 nan 8.180 nan 0.000 0.515 35 A N 1.255 124.113 122.820 0.063 0.000 1.898 35 A HA -0.219 4.103 4.320 0.004 0.000 0.216 35 A C 2.006 179.495 177.584 -0.158 0.000 1.181 35 A CA 2.189 54.207 52.037 -0.031 0.000 0.620 35 A CB -0.999 18.087 19.000 0.143 0.000 0.819 35 A HN 0.504 nan 8.150 nan 0.000 0.442 36 K N -1.050 119.275 120.400 -0.124 0.000 2.097 36 K HA -0.168 4.155 4.320 0.004 0.000 0.206 36 K C 1.809 178.328 176.600 -0.135 0.000 1.049 36 K CA 1.489 57.713 56.287 -0.105 0.000 0.933 36 K CB -0.256 32.202 32.500 -0.071 0.000 0.717 36 K HN 0.325 nan 8.250 nan 0.000 0.442 37 Q N 1.077 120.766 119.800 -0.185 0.000 2.079 37 Q HA -0.023 4.319 4.340 0.004 0.000 0.200 37 Q C 1.457 177.324 176.000 -0.221 0.000 0.974 37 Q CA 1.210 56.917 55.803 -0.161 0.000 0.840 37 Q CB -0.003 28.659 28.738 -0.125 0.000 0.898 37 Q HN 0.330 nan 8.270 nan 0.000 0.430 38 K N 1.682 121.854 120.400 -0.381 0.000 2.522 38 K HA -0.009 4.313 4.320 0.004 0.000 0.194 38 K C 0.169 176.624 176.600 -0.241 0.000 1.026 38 K CA 0.073 56.119 56.287 -0.402 0.000 1.119 38 K CB -0.255 31.783 32.500 -0.770 0.000 0.856 38 K HN 0.401 nan 8.250 nan 0.000 0.513 39 K N -0.347 119.951 120.400 -0.171 0.000 3.071 39 K HA -0.229 4.094 4.320 0.004 0.000 0.262 39 K C -0.515 176.037 176.600 -0.080 0.000 0.977 39 K CA 1.002 57.228 56.287 -0.102 0.000 0.721 39 K CB -2.181 30.274 32.500 -0.075 0.000 1.293 39 K HN 0.164 nan 8.250 nan 0.000 0.475 40 M N -0.354 119.194 119.600 -0.086 0.000 2.716 40 M HA 0.469 4.951 4.480 0.004 0.000 0.307 40 M C -2.363 173.940 176.300 0.006 0.000 1.223 40 M CA -2.643 52.639 55.300 -0.030 0.000 0.871 40 M CB 1.924 34.513 32.600 -0.017 0.000 1.739 40 M HN -0.150 nan 8.290 nan 0.000 0.475 41 P HA 0.098 nan 4.420 nan 0.000 0.269 41 P C 0.113 177.461 177.300 0.081 0.000 1.215 41 P CA -0.298 62.831 63.100 0.048 0.000 0.780 41 P CB 0.551 32.282 31.700 0.052 0.000 0.898 42 R N 1.932 122.474 120.500 0.070 0.000 2.105 42 R HA -0.141 4.201 4.340 0.004 0.000 0.239 42 R C 1.771 178.144 176.300 0.122 0.000 1.135 42 R CA 1.396 57.547 56.100 0.086 0.000 0.967 42 R CB -0.972 29.360 30.300 0.054 0.000 0.861 42 R HN 0.451 nan 8.270 nan 0.000 0.442 43 I N 1.495 122.141 120.570 0.126 0.000 2.335 43 I HA -0.245 3.928 4.170 0.004 0.000 0.251 43 I C 2.117 178.383 176.117 0.249 0.000 1.129 43 I CA 1.623 63.018 61.300 0.157 0.000 1.402 43 I CB -0.223 37.875 38.000 0.163 0.000 1.069 43 I HN 0.037 nan 8.210 nan 0.000 0.424 44 K N -0.098 120.455 120.400 0.254 0.000 2.217 44 K HA -0.042 4.280 4.320 0.004 0.000 0.202 44 K C 2.068 178.860 176.600 0.320 0.000 1.051 44 K CA 1.036 57.512 56.287 0.314 0.000 0.952 44 K CB -0.441 32.215 32.500 0.260 0.000 0.736 44 K HN 0.496 nan 8.250 nan 0.000 0.453 45 G N -0.644 108.335 108.800 0.299 0.000 2.403 45 G HA2 -0.280 3.682 3.960 0.004 0.000 0.216 45 G HA3 -0.280 3.682 3.960 0.004 0.000 0.216 45 G C 1.251 176.178 174.900 0.045 0.000 1.154 45 G CA 1.048 46.298 45.100 0.251 0.000 0.784 45 G HN 0.427 nan 8.290 nan 0.000 0.538 46 H N -0.476 118.566 119.070 -0.047 0.000 2.319 46 H HA -0.099 4.460 4.556 0.005 0.000 0.299 46 H C 2.180 177.357 175.328 -0.252 0.000 1.092 46 H CA 1.777 57.706 56.048 -0.199 0.000 1.302 46 H CB -0.298 29.268 29.762 -0.327 0.000 1.373 46 H HN 0.448 nan 8.280 nan 0.000 0.497 47 Y N 0.205 120.500 120.300 -0.008 0.000 2.242 47 Y HA -0.126 4.426 4.550 0.003 0.000 0.291 47 Y C 2.661 178.469 175.900 -0.153 0.000 1.137 47 Y CA 0.954 59.010 58.100 -0.074 0.000 1.181 47 Y CB 0.148 38.643 38.460 0.059 0.000 0.989 47 Y HN 0.277 nan 8.280 nan 0.000 0.527 48 E N -0.186 119.985 120.200 -0.048 0.000 2.106 48 E HA -0.128 4.224 4.350 0.004 0.000 0.192 48 E C 2.425 178.823 176.600 -0.337 0.000 0.984 48 E CA 1.015 57.276 56.400 -0.230 0.000 0.806 48 E CB -0.482 28.915 29.700 -0.505 0.000 0.750 48 E HN 0.544 nan 8.360 nan 0.000 0.458 49 G N 0.441 109.049 108.800 -0.321 0.000 2.422 49 G HA2 -0.200 3.762 3.960 0.004 0.000 0.218 49 G HA3 -0.200 3.762 3.960 0.004 0.000 0.218 49 G C 1.518 176.303 174.900 -0.191 0.000 1.140 49 G CA 0.429 45.401 45.100 -0.214 0.000 0.775 49 G HN 0.126 nan 8.290 nan 0.000 0.545 50 M N 0.292 119.680 119.600 -0.352 0.000 2.175 50 M HA -0.020 4.463 4.480 0.004 0.000 0.264 50 M C 2.412 178.587 176.300 -0.210 0.000 1.063 50 M CA 0.992 56.010 55.300 -0.470 0.000 1.119 50 M CB -1.139 31.163 32.600 -0.495 0.000 1.377 50 M HN 0.420 nan 8.290 nan 0.000 0.415 51 Q N -0.247 119.470 119.800 -0.140 0.000 2.124 51 Q HA -0.143 4.199 4.340 0.004 0.000 0.202 51 Q C 1.629 177.539 176.000 -0.149 0.000 0.977 51 Q CA 1.939 57.679 55.803 -0.105 0.000 0.850 51 Q CB 0.085 28.768 28.738 -0.092 0.000 0.901 51 Q HN 0.435 nan 8.270 nan 0.000 0.429 52 T N 0.226 114.630 114.554 -0.251 0.000 2.788 52 T HA -0.102 4.250 4.350 0.004 0.000 0.268 52 T C 1.807 176.410 174.700 -0.161 0.000 1.044 52 T CA 1.285 63.167 62.100 -0.364 0.000 1.139 52 T CB -0.116 68.233 68.868 -0.865 0.000 0.867 52 T HN 0.125 nan 8.240 nan 0.000 0.454 53 V N 1.482 121.407 119.914 0.019 0.000 2.407 53 V HA -0.165 3.957 4.120 0.004 0.000 0.248 53 V C 2.560 178.757 176.094 0.173 0.000 1.055 53 V CA 1.563 63.998 62.300 0.225 0.000 1.049 53 V CB -0.554 31.367 31.823 0.164 0.000 0.662 53 V HN 0.413 nan 8.190 nan 0.000 0.455 54 R N 0.131 120.627 120.500 -0.007 0.000 2.073 54 R HA -0.094 4.249 4.340 0.004 0.000 0.229 54 R C 2.431 178.801 176.300 0.116 0.000 1.120 54 R CA 1.200 57.255 56.100 -0.076 0.000 0.967 54 R CB -0.329 29.777 30.300 -0.324 0.000 0.862 54 R HN 0.497 nan 8.270 nan 0.000 0.436 55 K N 0.529 120.956 120.400 0.046 0.000 2.009 55 K HA -0.127 4.196 4.320 0.004 0.000 0.210 55 K C 2.066 178.749 176.600 0.139 0.000 1.049 55 K CA 1.276 57.596 56.287 0.055 0.000 0.929 55 K CB -0.163 32.316 32.500 -0.035 0.000 0.714 55 K HN 0.083 nan 8.250 nan 0.000 0.440 56 I N 1.489 122.158 120.570 0.165 0.000 2.286 56 I HA -0.203 3.969 4.170 0.004 0.000 0.248 56 I C 2.189 178.469 176.117 0.270 0.000 1.115 56 I CA 1.551 63.013 61.300 0.270 0.000 1.392 56 I CB -1.513 36.688 38.000 0.336 0.000 1.065 56 I HN 0.209 nan 8.210 nan 0.000 0.418 57 T N 0.930 115.647 114.554 0.271 0.000 2.746 57 T HA -0.155 4.197 4.350 0.004 0.000 0.267 57 T C 2.093 176.920 174.700 0.212 0.000 1.039 57 T CA 1.271 63.526 62.100 0.258 0.000 1.142 57 T CB -0.150 68.957 68.868 0.398 0.000 0.866 57 T HN 0.321 nan 8.240 nan 0.000 0.444 58 R N -0.189 120.454 120.500 0.239 0.000 2.070 58 R HA -0.089 4.253 4.340 0.004 0.000 0.233 58 R C 2.347 178.767 176.300 0.200 0.000 1.137 58 R CA 1.544 57.760 56.100 0.193 0.000 0.945 58 R CB -0.604 29.807 30.300 0.185 0.000 0.845 58 R HN 0.337 nan 8.270 nan 0.000 0.430 59 Y N 1.450 121.793 120.300 0.071 0.000 2.128 59 Y HA -0.219 4.332 4.550 0.002 0.000 0.284 59 Y C 2.298 178.228 175.900 0.050 0.000 1.154 59 Y CA 1.116 59.246 58.100 0.050 0.000 1.149 59 Y CB -0.752 37.733 38.460 0.042 0.000 0.976 59 Y HN 0.089 nan 8.280 nan 0.000 0.505 60 A N -1.168 121.659 122.820 0.011 0.000 1.908 60 A HA -0.226 4.096 4.320 0.004 0.000 0.218 60 A C 2.585 180.117 177.584 -0.088 0.000 1.181 60 A CA 2.092 54.071 52.037 -0.097 0.000 0.627 60 A CB -1.428 17.582 19.000 0.018 0.000 0.818 60 A HN 0.494 nan 8.150 nan 0.000 0.445 61 S N -0.369 115.320 115.700 -0.018 0.000 2.370 61 S HA -0.194 4.278 4.470 0.004 0.000 0.226 61 S C 1.635 176.214 174.600 -0.036 0.000 1.033 61 S CA 1.784 59.969 58.200 -0.025 0.000 1.011 61 S CB -0.515 62.690 63.200 0.008 0.000 0.852 61 S HN 0.581 nan 8.310 nan 0.000 0.457 62 D N 1.126 121.512 120.400 -0.022 0.000 2.144 62 D HA 0.005 4.647 4.640 0.004 0.000 0.200 62 D C 1.889 178.145 176.300 -0.073 0.000 0.978 62 D CA 0.727 54.717 54.000 -0.017 0.000 0.833 62 D CB -0.410 40.423 40.800 0.055 0.000 0.961 62 D HN 0.380 nan 8.370 nan 0.000 0.470 63 L N -0.394 120.724 121.223 -0.176 0.000 2.265 63 L HA -0.024 4.319 4.340 0.004 0.000 0.215 63 L C 1.617 178.422 176.870 -0.108 0.000 1.117 63 L CA 1.099 55.823 54.840 -0.193 0.000 0.782 63 L CB -0.196 41.660 42.059 -0.338 0.000 0.914 63 L HN 0.239 nan 8.230 nan 0.000 0.441 64 G N -0.919 107.828 108.800 -0.090 0.000 2.163 64 G HA2 -0.217 3.746 3.960 0.004 0.000 0.213 64 G HA3 -0.217 3.746 3.960 0.004 0.000 0.213 64 G C 0.194 175.056 174.900 -0.063 0.000 0.991 64 G CA -0.091 44.971 45.100 -0.064 0.000 0.653 64 G HN 0.048 nan 8.290 nan 0.000 0.518 65 V N 0.852 120.721 119.914 -0.075 0.000 2.673 65 V HA 0.174 4.296 4.120 0.004 0.000 0.303 65 V C 1.636 177.683 176.094 -0.079 0.000 1.046 65 V CA 1.303 63.569 62.300 -0.056 0.000 1.126 65 V CB 1.331 33.123 31.823 -0.052 0.000 0.934 65 V HN 0.430 nan 8.190 nan 0.000 0.487 66 K N 2.906 123.269 120.400 -0.062 0.000 2.284 66 K HA 0.171 4.493 4.320 0.004 0.000 0.198 66 K C -0.597 175.718 176.600 -0.475 0.000 1.048 66 K CA 0.782 56.944 56.287 -0.208 0.000 0.987 66 K CB 0.295 32.741 32.500 -0.090 0.000 0.800 66 K HN 0.612 nan 8.250 nan 0.000 0.486 67 Y N 0.044 120.248 120.300 -0.161 0.000 2.457 67 Y HA 0.428 4.981 4.550 0.005 0.000 0.343 67 Y C -1.132 174.638 175.900 -0.216 0.000 0.994 67 Y CA -1.303 56.618 58.100 -0.300 0.000 1.031 67 Y CB 1.970 40.035 38.460 -0.657 0.000 1.246 67 Y HN -0.217 nan 8.280 nan 0.000 0.449 68 L N 3.001 124.197 121.223 -0.044 0.000 2.457 68 L HA 0.611 4.953 4.340 0.004 0.000 0.266 68 L C -0.992 175.873 176.870 -0.008 0.000 0.979 68 L CA -0.165 54.688 54.840 0.022 0.000 0.857 68 L CB 1.590 43.654 42.059 0.007 0.000 1.213 68 L HN 0.621 nan 8.230 nan 0.000 0.418 69 T N 6.061 120.682 114.554 0.112 0.000 2.767 69 T HA 0.624 4.976 4.350 0.004 0.000 0.284 69 T C -0.258 174.478 174.700 0.061 0.000 0.973 69 T CA -0.237 61.920 62.100 0.095 0.000 0.996 69 T CB 0.783 69.803 68.868 0.254 0.000 0.927 69 T HN 0.395 nan 8.240 nan 0.000 0.456 70 L N 3.544 124.738 121.223 -0.048 0.000 2.322 70 L HA 0.547 4.890 4.340 0.004 0.000 0.281 70 L C -1.134 175.729 176.870 -0.012 0.000 1.014 70 L CA -1.168 53.613 54.840 -0.097 0.000 0.815 70 L CB 1.346 43.310 42.059 -0.158 0.000 1.247 70 L HN 0.603 nan 8.230 nan 0.000 0.421 71 Y N 2.840 122.931 120.300 -0.347 0.000 2.326 71 Y HA 0.651 5.203 4.550 0.003 0.000 0.329 71 Y C -0.077 175.637 175.900 -0.310 0.000 0.973 71 Y CA -1.179 56.695 58.100 -0.377 0.000 1.162 71 Y CB 1.533 39.423 38.460 -0.950 0.000 1.147 71 Y HN 0.622 nan 8.280 nan 0.000 0.456 72 A N 6.234 128.783 122.820 -0.452 0.000 2.401 72 A HA 0.557 4.879 4.320 0.004 0.000 0.259 72 A C -1.396 175.858 177.584 -0.550 0.000 1.103 72 A CA 0.076 51.851 52.037 -0.436 0.000 0.789 72 A CB -0.033 18.806 19.000 -0.267 0.000 1.035 72 A HN 0.741 nan 8.150 nan 0.000 0.491 87 Y N -0.758 119.495 120.300 -0.079 0.000 2.293 87 Y HA 0.259 4.811 4.550 0.003 0.000 0.291 87 Y C 1.514 177.343 175.900 -0.119 0.000 1.137 87 Y CA 0.268 58.309 58.100 -0.099 0.000 1.202 87 Y CB -0.219 38.193 38.460 -0.080 0.000 0.990 87 Y HN 0.079 nan 8.280 nan 0.000 0.537 88 L N 0.011 120.624 121.223 -1.016 0.000 2.129 88 L HA -0.233 4.109 4.340 0.004 0.000 0.212 88 L C 2.254 178.908 176.870 -0.359 0.000 1.087 88 L CA 1.237 55.614 54.840 -0.771 0.000 0.757 88 L CB -0.486 41.151 42.059 -0.702 0.000 0.896 88 L HN 0.385 nan 8.230 nan 0.000 0.434 89 M N -0.896 118.551 119.600 -0.255 0.000 2.476 89 M HA -0.114 4.369 4.480 0.004 0.000 0.262 89 M C 1.820 178.067 176.300 -0.089 0.000 1.079 89 M CA 1.449 56.668 55.300 -0.135 0.000 1.104 89 M CB -0.673 31.869 32.600 -0.097 0.000 1.409 89 M HN 0.199 nan 8.290 nan 0.000 0.467 90 K N -0.031 120.292 120.400 -0.127 0.000 2.356 90 K HA 0.195 4.518 4.320 0.004 0.000 0.195 90 K C 1.968 178.569 176.600 0.002 0.000 1.037 90 K CA 0.073 56.276 56.287 -0.141 0.000 1.014 90 K CB 0.283 32.578 32.500 -0.343 0.000 0.815 90 K HN 0.233 nan 8.250 nan 0.000 0.507 91 L N 1.173 122.377 121.223 -0.031 0.000 2.012 91 L HA -0.165 4.177 4.340 0.004 0.000 0.210 91 L C -0.768 176.187 176.870 0.142 0.000 1.073 91 L CA 1.703 56.555 54.840 0.020 0.000 0.748 91 L CB -1.413 40.509 42.059 -0.227 0.000 0.891 91 L HN 0.079 nan 8.230 nan 0.000 0.431 92 P HA -0.126 nan 4.420 nan 0.000 0.216 92 P C 1.580 178.956 177.300 0.127 0.000 1.153 92 P CA 1.671 64.837 63.100 0.110 0.000 0.848 92 P CB -0.180 31.543 31.700 0.037 0.000 0.787 93 G N -0.243 108.634 108.800 0.129 0.000 2.418 93 G HA2 -0.224 3.739 3.960 0.004 0.000 0.217 93 G HA3 -0.224 3.739 3.960 0.004 0.000 0.217 93 G C 1.259 176.244 174.900 0.140 0.000 1.158 93 G CA 0.832 46.003 45.100 0.118 0.000 0.771 93 G HN 0.184 nan 8.290 nan 0.000 0.545 94 D N -0.121 120.424 120.400 0.242 0.000 2.224 94 D HA -0.067 4.576 4.640 0.004 0.000 0.205 94 D C 1.939 178.370 176.300 0.219 0.000 0.965 94 D CA 0.334 54.477 54.000 0.238 0.000 0.852 94 D CB -0.179 40.789 40.800 0.280 0.000 0.947 94 D HN 0.320 nan 8.370 nan 0.000 0.494 95 F N 1.611 121.637 119.950 0.127 0.000 2.134 95 F HA -0.095 4.433 4.527 0.002 0.000 0.299 95 F C 2.065 177.940 175.800 0.125 0.000 1.097 95 F CA 0.949 59.024 58.000 0.124 0.000 1.264 95 F CB -0.442 38.610 39.000 0.086 0.000 1.001 95 F HN -0.152 nan 8.300 nan 0.000 0.479 96 L N 0.282 121.419 121.223 -0.145 0.000 2.017 96 L HA -0.269 4.073 4.340 0.004 0.000 0.208 96 L C 2.338 179.123 176.870 -0.143 0.000 1.073 96 L CA 1.372 56.075 54.840 -0.229 0.000 0.745 96 L CB -0.816 41.141 42.059 -0.171 0.000 0.894 96 L HN 0.157 nan 8.230 nan 0.000 0.432 97 N N -0.428 118.233 118.700 -0.066 0.000 2.094 97 N HA -0.189 4.553 4.740 0.004 0.000 0.191 97 N C 1.865 177.360 175.510 -0.025 0.000 1.023 97 N CA 2.116 55.144 53.050 -0.037 0.000 0.857 97 N CB -0.546 37.939 38.487 -0.004 0.000 1.013 97 N HN 0.474 nan 8.380 nan 0.000 0.426 98 T N -2.627 111.917 114.554 -0.017 0.000 3.043 98 T HA -0.005 4.347 4.350 0.004 0.000 0.263 98 T C 1.634 176.359 174.700 0.042 0.000 1.094 98 T CA 0.293 62.402 62.100 0.015 0.000 1.127 98 T CB -0.293 68.605 68.868 0.051 0.000 0.905 98 T HN 0.050 nan 8.240 nan 0.000 0.490 99 F N 1.023 120.800 119.950 -0.289 0.000 2.619 99 F HA 0.428 4.955 4.527 0.001 0.000 0.293 99 F C 1.627 177.331 175.800 -0.159 0.000 1.119 99 F CA -1.315 56.514 58.000 -0.285 0.000 1.445 99 F CB -0.615 38.020 39.000 -0.608 0.000 1.119 99 F HN 0.112 nan 8.300 nan 0.000 0.573 100 L N 1.921 123.070 121.223 -0.123 0.000 2.013 100 L HA -0.126 4.217 4.340 0.004 0.000 0.212 100 L C -0.809 175.969 176.870 -0.153 0.000 1.073 100 L CA 2.375 57.112 54.840 -0.172 0.000 0.753 100 L CB -1.944 40.053 42.059 -0.103 0.000 0.890 100 L HN -0.062 nan 8.230 nan 0.000 0.432 101 P HA -0.225 nan 4.420 nan 0.000 0.216 101 P C 1.479 178.733 177.300 -0.077 0.000 1.153 101 P CA 1.780 64.847 63.100 -0.056 0.000 0.858 101 P CB 0.010 31.701 31.700 -0.015 0.000 0.789 102 E N -0.652 119.492 120.200 -0.093 0.000 2.107 102 E HA -0.108 4.244 4.350 0.004 0.000 0.191 102 E C 1.912 178.381 176.600 -0.218 0.000 0.982 102 E CA 0.584 56.926 56.400 -0.096 0.000 0.809 102 E CB -0.436 29.282 29.700 0.030 0.000 0.756 102 E HN 0.142 nan 8.360 nan 0.000 0.459 103 L N 0.665 121.642 121.223 -0.409 0.000 2.046 103 L HA -0.186 4.157 4.340 0.004 0.000 0.208 103 L C 2.466 179.220 176.870 -0.193 0.000 1.077 103 L CA 0.860 55.468 54.840 -0.386 0.000 0.747 103 L CB -0.344 41.439 42.059 -0.460 0.000 0.896 103 L HN 0.246 nan 8.230 nan 0.000 0.432 104 I N 0.269 120.749 120.570 -0.149 0.000 2.142 104 I HA -0.303 3.869 4.170 0.004 0.000 0.240 104 I C 2.652 178.731 176.117 -0.064 0.000 1.078 104 I CA 1.830 63.078 61.300 -0.087 0.000 1.343 104 I CB -0.373 37.588 38.000 -0.065 0.000 1.046 104 I HN 0.402 nan 8.210 nan 0.000 0.405 105 E N 0.900 121.064 120.200 -0.059 0.000 2.204 105 E HA -0.223 4.129 4.350 0.004 0.000 0.194 105 E C 1.676 178.254 176.600 -0.037 0.000 0.989 105 E CA 0.881 57.258 56.400 -0.038 0.000 0.824 105 E CB -0.178 29.507 29.700 -0.025 0.000 0.756 105 E HN 0.193 nan 8.360 nan 0.000 0.477 106 K N 1.256 121.623 120.400 -0.054 0.000 2.487 106 K HA 0.031 4.354 4.320 0.004 0.000 0.192 106 K C 0.115 176.686 176.600 -0.049 0.000 1.027 106 K CA 0.326 56.587 56.287 -0.044 0.000 1.054 106 K CB -0.469 32.002 32.500 -0.049 0.000 0.824 106 K HN 0.317 nan 8.250 nan 0.000 0.510 107 N N -0.119 118.549 118.700 -0.053 0.000 2.741 107 N HA -0.186 4.557 4.740 0.004 0.000 0.250 107 N C -1.184 174.286 175.510 -0.067 0.000 1.115 107 N CA 0.058 53.078 53.050 -0.050 0.000 0.724 107 N CB -0.712 37.752 38.487 -0.039 0.000 1.090 107 N HN -0.119 nan 8.380 nan 0.000 0.558 108 V N 1.436 121.300 119.914 -0.084 0.000 2.498 108 V HA 0.193 4.315 4.120 0.004 0.000 0.279 108 V C 0.608 176.648 176.094 -0.089 0.000 1.048 108 V CA -0.103 62.140 62.300 -0.095 0.000 0.967 108 V CB 1.526 33.283 31.823 -0.109 0.000 0.988 108 V HN 0.147 nan 8.190 nan 0.000 0.473 109 K N 4.073 124.417 120.400 -0.094 0.000 2.213 109 K HA 0.575 4.897 4.320 0.004 0.000 0.270 109 K C -1.060 175.509 176.600 -0.053 0.000 1.002 109 K CA -0.491 55.748 56.287 -0.079 0.000 0.868 109 K CB 1.510 33.953 32.500 -0.094 0.000 1.093 109 K HN 0.500 nan 8.250 nan 0.000 0.454 110 V N 4.234 124.140 119.914 -0.013 0.000 2.509 110 V HA 0.336 4.458 4.120 0.004 0.000 0.284 110 V C -0.036 176.093 176.094 0.058 0.000 1.047 110 V CA -0.399 61.938 62.300 0.063 0.000 0.952 110 V CB 1.350 33.246 31.823 0.121 0.000 0.988 110 V HN 0.834 nan 8.190 nan 0.000 0.469 111 E N 1.659 121.913 120.200 0.089 0.000 2.446 111 E HA 0.713 5.066 4.350 0.004 0.000 0.276 111 E C -0.712 175.955 176.600 0.112 0.000 0.969 111 E CA -0.472 55.969 56.400 0.067 0.000 0.800 111 E CB 2.643 32.364 29.700 0.035 0.000 1.341 111 E HN 0.856 nan 8.360 nan 0.000 0.460 112 T N -2.053 112.536 114.554 0.058 0.000 2.883 112 T HA 0.818 5.171 4.350 0.004 0.000 0.301 112 T C -0.197 174.456 174.700 -0.079 0.000 1.158 112 T CA -0.889 61.237 62.100 0.042 0.000 1.007 112 T CB 0.924 69.817 68.868 0.041 0.000 1.186 112 T HN 0.463 nan 8.240 nan 0.000 0.499 113 I N -1.557 118.914 120.570 -0.164 0.000 2.619 113 I HA 0.894 5.066 4.170 0.004 0.000 0.292 113 I C 0.094 175.905 176.117 -0.510 0.000 1.100 113 I CA -0.833 60.226 61.300 -0.402 0.000 1.043 113 I CB 1.594 39.393 38.000 -0.336 0.000 1.239 113 I HN 1.356 nan 8.210 nan 0.000 0.420 114 G N 3.524 111.589 108.800 -1.225 0.000 2.354 114 G HA2 0.077 4.039 3.960 0.004 0.000 0.582 114 G HA3 0.077 4.039 3.960 0.004 0.000 0.582 114 G C -1.343 173.039 174.900 -0.863 0.000 1.316 114 G CA -1.078 43.549 45.100 -0.788 0.000 0.995 114 G HN 0.589 nan 8.290 nan 0.000 0.573 115 F N 2.052 121.934 119.950 -0.113 0.000 2.541 115 F HA 0.318 4.847 4.527 0.004 0.000 0.351 115 F C 2.221 178.027 175.800 0.010 0.000 1.209 115 F CA -0.246 57.765 58.000 0.018 0.000 1.277 115 F CB -0.078 38.985 39.000 0.104 0.000 1.632 115 F HN 0.570 nan 8.300 nan 0.000 0.619 116 I N -2.551 118.054 120.570 0.060 0.000 2.614 116 I HA -0.170 4.003 4.170 0.004 0.000 0.258 116 I C 1.824 177.992 176.117 0.085 0.000 1.189 116 I CA 1.273 62.608 61.300 0.059 0.000 1.462 116 I CB -0.244 37.763 38.000 0.011 0.000 1.092 116 I HN 0.274 nan 8.210 nan 0.000 0.442 117 D N 1.768 122.237 120.400 0.116 0.000 2.263 117 D HA -0.193 4.449 4.640 0.004 0.000 0.208 117 D C 1.372 177.734 176.300 0.102 0.000 0.971 117 D CA 1.150 55.214 54.000 0.108 0.000 0.867 117 D CB -0.044 40.836 40.800 0.133 0.000 0.929 117 D HN 0.398 nan 8.370 nan 0.000 0.492 118 D N -0.420 120.055 120.400 0.125 0.000 2.363 118 D HA 0.103 4.745 4.640 0.004 0.000 0.214 118 D C 0.373 176.716 176.300 0.072 0.000 1.093 118 D CA -0.131 53.923 54.000 0.089 0.000 0.837 118 D CB 0.518 41.369 40.800 0.084 0.000 0.948 118 D HN 0.304 nan 8.370 nan 0.000 0.507 119 L N 1.221 122.489 121.223 0.075 0.000 2.453 119 L HA 0.251 4.593 4.340 0.004 0.000 0.261 119 L C -1.988 174.911 176.870 0.050 0.000 1.179 119 L CA -1.643 53.233 54.840 0.060 0.000 0.813 119 L CB 0.261 42.355 42.059 0.059 0.000 1.110 119 L HN -0.332 nan 8.230 nan 0.000 0.466 120 P HA 0.009 nan 4.420 nan 0.000 0.266 120 P C -0.356 176.985 177.300 0.068 0.000 1.195 120 P CA -0.002 63.130 63.100 0.052 0.000 0.768 120 P CB 0.531 32.261 31.700 0.050 0.000 0.838 121 D N 0.197 120.636 120.400 0.065 0.000 2.149 121 D HA -0.243 4.400 4.640 0.004 0.000 0.194 121 D C 1.616 177.956 176.300 0.068 0.000 1.001 121 D CA 1.597 55.632 54.000 0.057 0.000 0.849 121 D CB -0.454 40.376 40.800 0.051 0.000 0.939 121 D HN 0.631 nan 8.370 nan 0.000 0.449 122 H N -0.533 118.543 119.070 0.011 0.000 2.290 122 H HA -0.107 4.451 4.556 0.004 0.000 0.298 122 H C 1.835 177.169 175.328 0.009 0.000 1.087 122 H CA 2.321 58.376 56.048 0.013 0.000 1.291 122 H CB -0.134 29.638 29.762 0.017 0.000 1.369 122 H HN 0.001 nan 8.280 nan 0.000 0.492 123 T N 0.421 115.078 114.554 0.172 0.000 2.857 123 T HA -0.088 4.264 4.350 0.004 0.000 0.266 123 T C 1.900 176.611 174.700 0.018 0.000 1.048 123 T CA 1.064 63.221 62.100 0.094 0.000 1.139 123 T CB -0.112 68.817 68.868 0.103 0.000 0.874 123 T HN 0.292 nan 8.240 nan 0.000 0.455 124 K N 1.295 121.710 120.400 0.024 0.000 2.063 124 K HA -0.164 4.159 4.320 0.004 0.000 0.208 124 K C 2.362 178.953 176.600 -0.015 0.000 1.048 124 K CA 1.385 57.679 56.287 0.012 0.000 0.928 124 K CB -0.095 32.419 32.500 0.024 0.000 0.713 124 K HN 0.216 nan 8.250 nan 0.000 0.442 125 K N 0.078 120.456 120.400 -0.037 0.000 2.026 125 K HA -0.128 4.194 4.320 0.004 0.000 0.208 125 K C 2.010 178.564 176.600 -0.076 0.000 1.048 125 K CA 1.279 57.530 56.287 -0.061 0.000 0.929 125 K CB -0.209 32.238 32.500 -0.089 0.000 0.713 125 K HN 0.185 nan 8.250 nan 0.000 0.439 126 A N 0.784 123.540 122.820 -0.106 0.000 1.908 126 A HA -0.128 4.194 4.320 0.004 0.000 0.218 126 A C 2.256 179.797 177.584 -0.072 0.000 1.181 126 A CA 1.785 53.763 52.037 -0.098 0.000 0.627 126 A CB -0.710 18.230 19.000 -0.099 0.000 0.818 126 A HN 0.198 nan 8.150 nan 0.000 0.445 127 V N 0.166 120.045 119.914 -0.059 0.000 2.261 127 V HA -0.262 3.860 4.120 0.004 0.000 0.246 127 V C 2.562 178.637 176.094 -0.031 0.000 1.047 127 V CA 2.023 64.294 62.300 -0.049 0.000 1.015 127 V CB -0.808 30.997 31.823 -0.030 0.000 0.642 127 V HN 0.589 nan 8.190 nan 0.000 0.446 128 L N -0.082 121.126 121.223 -0.026 0.000 2.127 128 L HA -0.217 4.126 4.340 0.004 0.000 0.211 128 L C 2.564 179.417 176.870 -0.028 0.000 1.089 128 L CA 1.967 56.795 54.840 -0.021 0.000 0.757 128 L CB -0.580 41.469 42.059 -0.016 0.000 0.899 128 L HN 0.485 nan 8.230 nan 0.000 0.434 129 E N 0.550 120.728 120.200 -0.037 0.000 2.072 129 E HA -0.192 4.160 4.350 0.004 0.000 0.190 129 E C 2.268 178.844 176.600 -0.041 0.000 0.982 129 E CA 0.989 57.366 56.400 -0.039 0.000 0.803 129 E CB 0.053 29.725 29.700 -0.046 0.000 0.755 129 E HN 0.428 nan 8.360 nan 0.000 0.453 130 A N 1.473 124.267 122.820 -0.044 0.000 1.902 130 A HA -0.195 4.127 4.320 0.004 0.000 0.217 130 A C 2.029 179.595 177.584 -0.030 0.000 1.181 130 A CA 1.638 53.650 52.037 -0.041 0.000 0.623 130 A CB -0.319 18.656 19.000 -0.042 0.000 0.818 130 A HN 0.157 nan 8.150 nan 0.000 0.443 131 K N -0.798 119.589 120.400 -0.022 0.000 2.057 131 K HA -0.137 4.186 4.320 0.004 0.000 0.206 131 K C 2.105 178.671 176.600 -0.056 0.000 1.050 131 K CA 1.382 57.653 56.287 -0.026 0.000 0.935 131 K CB -0.081 32.410 32.500 -0.016 0.000 0.715 131 K HN 0.445 nan 8.250 nan 0.000 0.439 132 E N 1.755 121.925 120.200 -0.051 0.000 2.051 132 E HA -0.133 4.219 4.350 0.004 0.000 0.192 132 E C 1.242 177.805 176.600 -0.062 0.000 0.991 132 E CA 1.551 57.915 56.400 -0.061 0.000 0.799 132 E CB 0.117 29.795 29.700 -0.037 0.000 0.748 132 E HN 0.096 nan 8.360 nan 0.000 0.449 133 K N -0.771 119.603 120.400 -0.043 0.000 2.525 133 K HA 0.014 4.336 4.320 0.004 0.000 0.192 133 K C 1.013 177.593 176.600 -0.034 0.000 1.029 133 K CA 1.276 57.546 56.287 -0.028 0.000 1.029 133 K CB 0.236 32.718 32.500 -0.029 0.000 0.814 133 K HN 0.279 nan 8.250 nan 0.000 0.503 134 T N -2.818 111.700 114.554 -0.059 0.000 3.058 134 T HA 0.064 4.417 4.350 0.004 0.000 0.278 134 T C 1.313 175.955 174.700 -0.096 0.000 0.974 134 T CA -0.525 61.538 62.100 -0.061 0.000 0.893 134 T CB 0.137 68.969 68.868 -0.060 0.000 1.138 134 T HN 0.142 nan 8.240 nan 0.000 0.529 135 K N 1.161 121.457 120.400 -0.173 0.000 2.286 135 K HA -0.192 4.130 4.320 0.004 0.000 0.203 135 K C 1.156 177.565 176.600 -0.317 0.000 1.045 135 K CA 1.695 57.821 56.287 -0.269 0.000 0.935 135 K CB -0.664 31.616 32.500 -0.367 0.000 0.737 135 K HN 0.544 nan 8.250 nan 0.000 0.460 136 H N -0.289 118.764 119.070 -0.028 0.000 2.551 136 H HA 0.200 4.758 4.556 0.003 0.000 0.271 136 H C -0.051 175.255 175.328 -0.036 0.000 0.984 136 H CA -0.749 55.281 56.048 -0.029 0.000 1.164 136 H CB 0.226 29.973 29.762 -0.025 0.000 1.437 136 H HN 0.150 nan 8.280 nan 0.000 0.550 137 N N 0.659 119.377 118.700 0.030 0.000 2.453 137 N HA -0.013 4.730 4.740 0.004 0.000 0.253 137 N C 1.020 176.513 175.510 -0.027 0.000 1.252 137 N CA 0.668 53.714 53.050 -0.007 0.000 0.917 137 N CB 1.031 39.495 38.487 -0.038 0.000 1.117 137 N HN 0.345 nan 8.380 nan 0.000 0.442 138 T N -3.339 111.192 114.554 -0.037 0.000 3.170 138 T HA 0.357 4.709 4.350 0.004 0.000 0.288 138 T C 0.889 175.542 174.700 -0.080 0.000 0.992 138 T CA -0.357 61.711 62.100 -0.053 0.000 0.909 138 T CB -0.075 68.774 68.868 -0.031 0.000 1.133 138 T HN 0.350 nan 8.240 nan 0.000 0.530 139 G N 1.915 110.663 108.800 -0.087 0.000 3.086 139 G HA2 0.542 4.505 3.960 0.004 0.000 0.159 139 G HA3 0.542 4.505 3.960 0.004 0.000 0.159 139 G C -0.142 174.666 174.900 -0.153 0.000 1.654 139 G CA -0.841 44.200 45.100 -0.099 0.000 1.078 139 G HN 0.507 nan 8.290 nan 0.000 0.558 140 L N 0.237 121.373 121.223 -0.145 0.000 2.485 140 L HA 0.401 4.743 4.340 0.004 0.000 0.275 140 L C -0.009 176.723 176.870 -0.229 0.000 1.207 140 L CA 0.374 55.098 54.840 -0.192 0.000 0.855 140 L CB 0.929 42.916 42.059 -0.120 0.000 1.114 140 L HN 0.262 nan 8.230 nan 0.000 0.485 141 T N 6.547 120.889 114.554 -0.354 0.000 2.770 141 T HA 0.388 4.740 4.350 0.004 0.000 0.297 141 T C -0.582 174.000 174.700 -0.196 0.000 0.997 141 T CA -0.216 61.703 62.100 -0.303 0.000 0.949 141 T CB 0.601 69.185 68.868 -0.474 0.000 0.941 141 T HN 0.467 nan 8.240 nan 0.000 0.457 142 L N 6.530 127.673 121.223 -0.134 0.000 2.255 142 L HA 0.518 4.860 4.340 0.004 0.000 0.289 142 L C -0.661 176.080 176.870 -0.215 0.000 1.046 142 L CA -0.265 54.473 54.840 -0.170 0.000 0.816 142 L CB 0.508 42.487 42.059 -0.133 0.000 1.197 142 L HN 0.372 nan 8.230 nan 0.000 0.427 143 V N 6.116 125.891 119.914 -0.231 0.000 2.394 143 V HA 0.386 4.508 4.120 0.004 0.000 0.282 143 V C -0.270 175.657 176.094 -0.278 0.000 1.031 143 V CA -0.343 61.862 62.300 -0.158 0.000 0.881 143 V CB 1.063 32.852 31.823 -0.056 0.000 0.982 143 V HN 0.483 nan 8.190 nan 0.000 0.451 144 F N 2.846 122.829 119.950 0.055 0.000 2.388 144 F HA 0.631 5.161 4.527 0.004 0.000 0.358 144 F C 0.688 176.519 175.800 0.053 0.000 1.122 144 F CA -0.538 57.506 58.000 0.073 0.000 1.056 144 F CB 1.494 40.547 39.000 0.089 0.000 1.155 144 F HN 0.541 nan 8.300 nan 0.000 0.461 145 A N 6.601 129.570 122.820 0.249 0.000 2.527 145 A HA 0.608 4.930 4.320 0.004 0.000 0.313 145 A C -0.651 177.137 177.584 0.339 0.000 1.410 145 A CA -0.303 51.870 52.037 0.228 0.000 1.060 145 A CB -0.447 18.737 19.000 0.306 0.000 1.137 145 A HN 0.790 nan 8.150 nan 0.000 0.542 146 L N 2.345 123.711 121.223 0.238 0.000 2.333 146 L HA 0.408 4.750 4.340 0.004 0.000 0.280 146 L C 0.903 177.906 176.870 0.221 0.000 1.004 146 L CA -0.672 54.294 54.840 0.210 0.000 0.820 146 L CB 1.336 43.474 42.059 0.131 0.000 1.247 146 L HN 0.922 nan 8.230 nan 0.000 0.416 147 N N 2.409 121.260 118.700 0.252 0.000 2.714 147 N HA -0.282 4.460 4.740 0.004 0.000 0.253 147 N C -1.336 174.407 175.510 0.388 0.000 1.024 147 N CA 0.344 53.557 53.050 0.272 0.000 0.726 147 N CB -0.385 38.237 38.487 0.227 0.000 0.908 147 N HN 0.530 nan 8.380 nan 0.000 0.542 148 Y N -0.142 120.337 120.300 0.298 0.000 2.468 148 Y HA 0.642 5.194 4.550 0.005 0.000 0.342 148 Y C 0.203 176.300 175.900 0.328 0.000 1.021 148 Y CA 0.178 58.439 58.100 0.269 0.000 1.079 148 Y CB 1.996 40.555 38.460 0.165 0.000 1.226 148 Y HN 0.115 nan 8.280 nan 0.000 0.460 149 G N 2.029 110.424 108.800 -0.675 0.000 2.739 149 G HA2 0.412 4.375 3.960 0.004 0.000 0.292 149 G HA3 0.412 4.375 3.960 0.004 0.000 0.292 149 G C 0.305 174.830 174.900 -0.626 0.000 1.444 149 G CA -0.224 44.638 45.100 -0.396 0.000 1.144 149 G HN 1.073 nan 8.290 nan 0.000 0.550 150 G N 1.352 109.939 108.800 -0.355 0.000 2.491 150 G HA2 -0.209 3.754 3.960 0.004 0.000 0.218 150 G HA3 -0.209 3.754 3.960 0.004 0.000 0.218 150 G C 1.672 176.570 174.900 -0.004 0.000 1.180 150 G CA 0.854 45.892 45.100 -0.103 0.000 0.774 150 G HN 0.613 nan 8.290 nan 0.000 0.562 151 R N 0.130 120.644 120.500 0.024 0.000 2.081 151 R HA -0.011 4.331 4.340 0.004 0.000 0.235 151 R C 2.586 178.922 176.300 0.059 0.000 1.131 151 R CA 1.375 57.507 56.100 0.055 0.000 0.960 151 R CB -0.282 30.050 30.300 0.052 0.000 0.856 151 R HN 0.335 nan 8.270 nan 0.000 0.436 152 K N 1.160 121.593 120.400 0.055 0.000 2.097 152 K HA -0.210 4.112 4.320 0.004 0.000 0.206 152 K C 2.026 178.754 176.600 0.213 0.000 1.049 152 K CA 1.528 57.887 56.287 0.120 0.000 0.933 152 K CB 0.043 32.628 32.500 0.142 0.000 0.717 152 K HN 0.153 nan 8.250 nan 0.000 0.442 153 E N 0.625 120.913 120.200 0.146 0.000 2.051 153 E HA -0.203 4.149 4.350 0.004 0.000 0.192 153 E C 1.946 178.542 176.600 -0.006 0.000 0.991 153 E CA 1.351 57.804 56.400 0.089 0.000 0.799 153 E CB -0.066 29.708 29.700 0.123 0.000 0.748 153 E HN 0.366 nan 8.360 nan 0.000 0.449 154 I N 1.024 121.631 120.570 0.061 0.000 2.286 154 I HA -0.255 3.917 4.170 0.004 0.000 0.248 154 I C 2.251 178.418 176.117 0.085 0.000 1.115 154 I CA 0.449 61.815 61.300 0.110 0.000 1.392 154 I CB -0.171 37.937 38.000 0.181 0.000 1.065 154 I HN 0.264 nan 8.210 nan 0.000 0.418 155 I N 0.394 121.006 120.570 0.070 0.000 2.226 155 I HA -0.226 3.946 4.170 0.004 0.000 0.245 155 I C 2.658 178.796 176.117 0.034 0.000 1.100 155 I CA 1.441 62.772 61.300 0.051 0.000 1.374 155 I CB -1.146 36.882 38.000 0.046 0.000 1.057 155 I HN 0.158 nan 8.210 nan 0.000 0.413 156 S N 1.129 116.859 115.700 0.050 0.000 2.368 156 S HA -0.129 4.343 4.470 0.004 0.000 0.225 156 S C 2.235 176.800 174.600 -0.058 0.000 1.030 156 S CA 1.336 59.558 58.200 0.037 0.000 0.999 156 S CB -0.294 62.967 63.200 0.102 0.000 0.844 156 S HN 0.552 nan 8.310 nan 0.000 0.459 157 A N 1.094 123.832 122.820 -0.137 0.000 1.933 157 A HA -0.029 4.294 4.320 0.004 0.000 0.218 157 A C 2.312 179.790 177.584 -0.177 0.000 1.175 157 A CA 1.382 53.280 52.037 -0.231 0.000 0.628 157 A CB -0.793 17.910 19.000 -0.495 0.000 0.814 157 A HN 0.351 nan 8.150 nan 0.000 0.444 158 V N -0.029 119.855 119.914 -0.050 0.000 2.295 158 V HA -0.323 3.799 4.120 0.004 0.000 0.246 158 V C 2.607 178.664 176.094 -0.060 0.000 1.049 158 V CA 2.207 64.489 62.300 -0.031 0.000 1.024 158 V CB -1.038 30.793 31.823 0.013 0.000 0.648 158 V HN 0.636 nan 8.190 nan 0.000 0.447 159 Q N -0.283 119.496 119.800 -0.035 0.000 2.096 159 Q HA -0.186 4.156 4.340 0.004 0.000 0.204 159 Q C 2.336 178.319 176.000 -0.029 0.000 0.982 159 Q CA 1.689 57.481 55.803 -0.018 0.000 0.850 159 Q CB -0.322 28.417 28.738 0.003 0.000 0.901 159 Q HN 0.552 nan 8.270 nan 0.000 0.422 160 L N 0.265 121.460 121.223 -0.047 0.000 2.012 160 L HA -0.230 4.112 4.340 0.004 0.000 0.210 160 L C 2.366 179.183 176.870 -0.089 0.000 1.073 160 L CA 1.180 56.007 54.840 -0.022 0.000 0.748 160 L CB -0.484 41.607 42.059 0.053 0.000 0.891 160 L HN 0.260 nan 8.230 nan 0.000 0.431 161 I N -0.219 120.186 120.570 -0.275 0.000 2.226 161 I HA -0.261 3.912 4.170 0.004 0.000 0.245 161 I C 2.811 178.874 176.117 -0.089 0.000 1.100 161 I CA 1.088 62.192 61.300 -0.326 0.000 1.374 161 I CB -0.528 37.192 38.000 -0.467 0.000 1.057 161 I HN 0.203 nan 8.210 nan 0.000 0.413 162 A N 0.268 123.059 122.820 -0.048 0.000 1.933 162 A HA -0.197 4.125 4.320 0.004 0.000 0.218 162 A C 2.289 179.915 177.584 0.070 0.000 1.175 162 A CA 1.497 53.555 52.037 0.036 0.000 0.628 162 A CB -0.391 18.621 19.000 0.019 0.000 0.814 162 A HN 0.315 nan 8.150 nan 0.000 0.444 163 E N -0.055 120.165 120.200 0.032 0.000 2.072 163 E HA -0.115 4.237 4.350 0.004 0.000 0.191 163 E C 2.257 178.885 176.600 0.046 0.000 0.985 163 E CA 0.728 57.148 56.400 0.034 0.000 0.801 163 E CB -0.283 29.432 29.700 0.026 0.000 0.750 163 E HN 0.589 nan 8.360 nan 0.000 0.452 164 R N -0.473 120.061 120.500 0.057 0.000 2.115 164 R HA -0.147 4.195 4.340 0.004 0.000 0.230 164 R C 2.254 178.618 176.300 0.107 0.000 1.111 164 R CA 0.978 57.124 56.100 0.076 0.000 0.976 164 R CB -0.333 30.025 30.300 0.096 0.000 0.870 164 R HN 0.207 nan 8.270 nan 0.000 0.445 165 Y N 1.911 122.199 120.300 -0.020 0.000 2.220 165 Y HA -0.117 4.436 4.550 0.004 0.000 0.291 165 Y C 2.344 178.238 175.900 -0.009 0.000 1.129 165 Y CA 1.195 59.286 58.100 -0.015 0.000 1.161 165 Y CB -0.086 38.360 38.460 -0.023 0.000 0.997 165 Y HN -0.182 nan 8.280 nan 0.000 0.522 166 K N -0.079 120.291 120.400 -0.049 0.000 2.057 166 K HA -0.167 4.155 4.320 0.004 0.000 0.207 166 K C 2.225 178.750 176.600 -0.124 0.000 1.049 166 K CA 1.710 57.920 56.287 -0.128 0.000 0.931 166 K CB -0.345 32.136 32.500 -0.032 0.000 0.714 166 K HN 0.454 nan 8.250 nan 0.000 0.440 167 S N -0.787 114.876 115.700 -0.061 0.000 2.474 167 S HA -0.018 4.454 4.470 0.004 0.000 0.235 167 S C 1.363 175.925 174.600 -0.063 0.000 0.997 167 S CA 1.020 59.193 58.200 -0.046 0.000 0.949 167 S CB -0.290 62.903 63.200 -0.012 0.000 0.766 167 S HN 0.572 nan 8.310 nan 0.000 0.517 168 G N 0.850 109.590 108.800 -0.101 0.000 2.143 168 G HA2 -0.265 3.698 3.960 0.004 0.000 0.249 168 G HA3 -0.265 3.698 3.960 0.004 0.000 0.249 168 G C 0.471 175.354 174.900 -0.029 0.000 0.981 168 G CA 0.409 45.449 45.100 -0.100 0.000 0.665 168 G HN 0.586 nan 8.290 nan 0.000 0.528 169 E N -0.496 119.706 120.200 0.002 0.000 2.216 169 E HA 0.175 4.527 4.350 0.004 0.000 0.192 169 E C 1.474 178.103 176.600 0.048 0.000 0.988 169 E CA 1.121 57.535 56.400 0.023 0.000 0.834 169 E CB 0.133 29.849 29.700 0.028 0.000 0.772 169 E HN 0.896 nan 8.360 nan 0.000 0.479 170 I N -3.272 117.352 120.570 0.091 0.000 2.828 170 I HA 0.457 4.629 4.170 0.004 0.000 0.302 170 I C -0.301 175.942 176.117 0.210 0.000 1.101 170 I CA -1.106 60.268 61.300 0.123 0.000 1.031 170 I CB 2.188 40.262 38.000 0.123 0.000 1.231 170 I HN -0.292 nan 8.210 nan 0.000 0.427 171 S N 2.241 118.043 115.700 0.171 0.000 2.672 171 S HA 0.370 4.842 4.470 0.004 0.000 0.276 171 S C 0.698 175.391 174.600 0.155 0.000 1.207 171 S CA -0.554 57.770 58.200 0.207 0.000 1.002 171 S CB 1.337 64.613 63.200 0.127 0.000 0.998 171 S HN 0.703 nan 8.310 nan 0.000 0.542 172 L N 2.725 124.021 121.223 0.121 0.000 2.079 172 L HA -0.069 4.274 4.340 0.004 0.000 0.210 172 L C 1.858 178.699 176.870 -0.049 0.000 1.081 172 L CA 2.690 57.456 54.840 -0.123 0.000 0.752 172 L CB -0.959 41.041 42.059 -0.099 0.000 0.896 172 L HN 0.945 nan 8.230 nan 0.000 0.433 173 D N -2.098 118.315 120.400 0.023 0.000 2.310 173 D HA -0.200 4.442 4.640 0.004 0.000 0.212 173 D C 1.544 177.890 176.300 0.077 0.000 0.965 173 D CA 0.969 54.991 54.000 0.037 0.000 0.879 173 D CB -0.374 40.454 40.800 0.047 0.000 0.921 173 D HN 0.469 nan 8.370 nan 0.000 0.510 174 E N -0.080 120.185 120.200 0.108 0.000 2.482 174 E HA 0.073 4.426 4.350 0.004 0.000 0.196 174 E C 0.296 177.048 176.600 0.254 0.000 1.047 174 E CA 0.054 56.582 56.400 0.213 0.000 0.869 174 E CB 0.139 29.932 29.700 0.156 0.000 0.836 174 E HN 0.505 nan 8.360 nan 0.000 0.520 175 I N 2.428 123.062 120.570 0.106 0.000 2.227 175 I HA 0.027 4.199 4.170 0.004 0.000 0.297 175 I C 0.271 176.433 176.117 0.075 0.000 1.173 175 I CA -0.311 61.032 61.300 0.071 0.000 1.356 175 I CB -0.131 37.837 38.000 -0.054 0.000 1.485 175 I HN -0.035 nan 8.210 nan 0.000 0.604 176 S N 2.389 118.168 115.700 0.131 0.000 2.715 176 S HA 0.425 4.898 4.470 0.004 0.000 0.307 176 S C 0.691 175.384 174.600 0.154 0.000 1.119 176 S CA -0.871 57.377 58.200 0.080 0.000 0.937 176 S CB 1.836 65.033 63.200 -0.005 0.000 1.150 176 S HN 0.490 nan 8.310 nan 0.000 0.521 177 E N 0.379 120.684 120.200 0.175 0.000 2.204 177 E HA -0.078 4.274 4.350 0.004 0.000 0.194 177 E C 1.478 178.275 176.600 0.328 0.000 0.989 177 E CA 1.460 58.080 56.400 0.367 0.000 0.824 177 E CB -0.441 29.426 29.700 0.278 0.000 0.756 177 E HN 0.696 nan 8.360 nan 0.000 0.477 178 T N 0.150 114.773 114.554 0.114 0.000 2.674 178 T HA -0.169 4.183 4.350 0.004 0.000 0.265 178 T C 1.465 176.210 174.700 0.073 0.000 1.039 178 T CA 1.500 63.607 62.100 0.011 0.000 1.150 178 T CB -0.349 68.389 68.868 -0.217 0.000 0.864 178 T HN 0.389 nan 8.240 nan 0.000 0.427 179 H N -0.957 118.219 119.070 0.176 0.000 2.548 179 H HA 0.200 4.758 4.556 0.004 0.000 0.268 179 H C 1.709 177.175 175.328 0.230 0.000 0.975 179 H CA 0.041 56.192 56.048 0.171 0.000 1.195 179 H CB -0.059 29.815 29.762 0.186 0.000 1.397 179 H HN 0.214 nan 8.280 nan 0.000 0.572 180 F N 1.923 121.964 119.950 0.152 0.000 2.216 180 F HA -0.197 4.332 4.527 0.004 0.000 0.300 180 F C 2.129 177.864 175.800 -0.108 0.000 1.085 180 F CA 1.174 59.149 58.000 -0.042 0.000 1.326 180 F CB -0.154 38.603 39.000 -0.405 0.000 1.027 180 F HN 0.079 nan 8.300 nan 0.000 0.497 181 N N 0.669 119.354 118.700 -0.024 0.000 2.289 181 N HA -0.189 4.554 4.740 0.004 0.000 0.184 181 N C 1.542 176.937 175.510 -0.193 0.000 1.016 181 N CA 1.462 54.443 53.050 -0.115 0.000 0.872 181 N CB -0.230 38.300 38.487 0.073 0.000 0.973 181 N HN 0.455 nan 8.380 nan 0.000 0.433 182 E N -1.380 118.715 120.200 -0.174 0.000 2.265 182 E HA -0.183 4.169 4.350 0.004 0.000 0.196 182 E C 0.589 176.864 176.600 -0.542 0.000 0.996 182 E CA 0.868 57.063 56.400 -0.341 0.000 0.832 182 E CB -0.119 29.323 29.700 -0.430 0.000 0.756 182 E HN 0.634 nan 8.360 nan 0.000 0.491 183 Y N 0.075 120.138 120.300 -0.395 0.000 2.457 183 Y HA 0.207 4.759 4.550 0.004 0.000 0.263 183 Y C 0.769 176.332 175.900 -0.562 0.000 1.164 183 Y CA -0.185 57.642 58.100 -0.454 0.000 1.274 183 Y CB 0.315 38.469 38.460 -0.510 0.000 1.097 183 Y HN -0.114 nan 8.280 nan 0.000 0.523 184 L N -1.513 119.444 121.223 -0.443 0.000 2.400 184 L HA 0.244 4.586 4.340 0.004 0.000 0.264 184 L C 0.756 177.438 176.870 -0.313 0.000 1.061 184 L CA -0.677 53.895 54.840 -0.446 0.000 0.799 184 L CB 0.627 42.471 42.059 -0.359 0.000 1.240 184 L HN 0.039 nan 8.230 nan 0.000 0.461 185 F N -0.531 119.350 119.950 -0.115 0.000 2.365 185 F HA -0.141 4.389 4.527 0.004 0.000 0.300 185 F C 2.177 177.916 175.800 -0.101 0.000 1.090 185 F CA 0.920 58.857 58.000 -0.105 0.000 1.408 185 F CB -0.112 38.839 39.000 -0.082 0.000 1.060 185 F HN 0.602 nan 8.300 nan 0.000 0.534 186 T N -2.473 112.119 114.554 0.064 0.000 3.273 186 T HA 0.460 4.812 4.350 0.004 0.000 0.254 186 T C 1.587 176.263 174.700 -0.040 0.000 1.002 186 T CA 0.255 62.355 62.100 0.000 0.000 0.913 186 T CB 0.093 68.958 68.868 -0.005 0.000 1.056 186 T HN 0.165 nan 8.240 nan 0.000 0.576 187 A N 2.977 125.760 122.820 -0.061 0.000 1.892 187 A HA -0.153 4.169 4.320 0.004 0.000 0.218 187 A C 1.773 179.321 177.584 -0.061 0.000 1.188 187 A CA 1.633 53.620 52.037 -0.084 0.000 0.631 187 A CB -0.799 18.128 19.000 -0.122 0.000 0.822 187 A HN 0.676 nan 8.150 nan 0.000 0.447 188 N N -0.899 117.770 118.700 -0.052 0.000 2.455 188 N HA 0.428 5.170 4.740 0.004 0.000 0.258 188 N C -0.712 174.746 175.510 -0.086 0.000 1.158 188 N CA -0.009 53.016 53.050 -0.043 0.000 0.893 188 N CB 0.310 38.789 38.487 -0.013 0.000 1.173 188 N HN 0.448 nan 8.380 nan 0.000 0.503 189 M N 0.076 119.590 119.600 -0.142 0.000 2.501 189 M HA 0.449 4.931 4.480 0.004 0.000 0.293 189 M C -2.697 173.469 176.300 -0.224 0.000 1.192 189 M CA -1.938 53.166 55.300 -0.327 0.000 0.886 189 M CB 2.573 34.968 32.600 -0.343 0.000 1.710 189 M HN -0.193 nan 8.290 nan 0.000 0.457 190 P HA 0.217 nan 4.420 nan 0.000 0.279 190 P C -1.385 175.904 177.300 -0.017 0.000 1.239 190 P CA -0.399 62.634 63.100 -0.113 0.000 0.789 190 P CB 0.442 32.073 31.700 -0.115 0.000 0.933 191 D N 3.297 123.684 120.400 -0.022 0.000 2.423 191 D HA 0.075 4.717 4.640 0.004 0.000 0.238 191 D C -1.922 174.267 176.300 -0.186 0.000 1.142 191 D CA -0.875 53.081 54.000 -0.073 0.000 0.884 191 D CB -0.394 40.389 40.800 -0.028 0.000 1.199 191 D HN 0.287 nan 8.370 nan 0.000 0.438 192 P HA 0.093 nan 4.420 nan 0.000 0.271 192 P C -0.257 176.858 177.300 -0.309 0.000 1.216 192 P CA -0.118 62.626 63.100 -0.594 0.000 0.776 192 P CB 0.970 32.159 31.700 -0.853 0.000 0.881 193 E N 1.103 121.155 120.200 -0.247 0.000 2.318 193 E HA 0.089 4.441 4.350 0.004 0.000 0.193 193 E C 0.206 176.656 176.600 -0.251 0.000 0.998 193 E CA 0.540 56.831 56.400 -0.182 0.000 0.859 193 E CB -0.006 29.581 29.700 -0.188 0.000 0.812 193 E HN 0.233 nan 8.360 nan 0.000 0.492 194 L N 0.464 121.482 121.223 -0.342 0.000 2.431 194 L HA 0.518 4.860 4.340 0.004 0.000 0.266 194 L C -1.865 174.825 176.870 -0.300 0.000 0.978 194 L CA -0.877 53.774 54.840 -0.315 0.000 0.822 194 L CB 1.833 43.678 42.059 -0.357 0.000 1.310 194 L HN -0.021 nan 8.230 nan 0.000 0.409 195 L N 5.503 126.516 121.223 -0.350 0.000 2.381 195 L HA 0.697 5.039 4.340 0.004 0.000 0.274 195 L C -1.392 175.361 176.870 -0.195 0.000 0.988 195 L CA -0.235 54.436 54.840 -0.282 0.000 0.824 195 L CB 1.510 43.307 42.059 -0.437 0.000 1.263 195 L HN 0.631 nan 8.230 nan 0.000 0.410 196 I N 4.716 125.235 120.570 -0.085 0.000 2.530 196 I HA 0.563 4.736 4.170 0.004 0.000 0.297 196 I C -0.517 175.584 176.117 -0.027 0.000 1.011 196 I CA -0.708 60.562 61.300 -0.050 0.000 1.107 196 I CB 2.011 40.028 38.000 0.028 0.000 1.285 196 I HN 0.592 nan 8.210 nan 0.000 0.436 197 R N 3.458 123.974 120.500 0.026 0.000 2.575 197 R HA 0.555 4.898 4.340 0.004 0.000 0.293 197 R C -0.624 175.774 176.300 0.164 0.000 0.983 197 R CA -0.383 55.778 56.100 0.103 0.000 0.887 197 R CB 2.056 32.511 30.300 0.259 0.000 1.184 197 R HN 0.847 nan 8.270 nan 0.000 0.445 198 T N -0.278 114.346 114.554 0.117 0.000 2.884 198 T HA 0.309 4.661 4.350 0.004 0.000 0.277 198 T C 0.471 175.284 174.700 0.189 0.000 0.976 198 T CA 0.000 62.210 62.100 0.183 0.000 0.956 198 T CB 1.257 70.262 68.868 0.229 0.000 1.113 198 T HN 0.607 nan 8.240 nan 0.000 0.554 199 S N -0.905 114.905 115.700 0.183 0.000 3.228 199 S HA -0.132 4.341 4.470 0.004 0.000 0.282 199 S C 1.332 175.980 174.600 0.079 0.000 1.286 199 S CA 1.381 59.677 58.200 0.159 0.000 1.066 199 S CB -2.033 61.357 63.200 0.316 0.000 1.277 199 S HN 2.317 nan 8.310 nan 0.000 0.661 200 G N 0.522 109.372 108.800 0.083 0.000 2.233 200 G HA2 -0.317 3.646 3.960 0.004 0.000 0.270 200 G HA3 -0.317 3.646 3.960 0.004 0.000 0.270 200 G C -0.316 174.607 174.900 0.039 0.000 1.011 200 G CA 0.887 46.028 45.100 0.069 0.000 0.762 200 G HN 0.783 nan 8.290 nan 0.000 0.511 201 E N 0.884 121.119 120.200 0.058 0.000 2.044 201 E HA 0.432 4.784 4.350 0.004 0.000 0.282 201 E C 0.439 176.946 176.600 -0.155 0.000 1.031 201 E CA -0.417 55.975 56.400 -0.013 0.000 0.824 201 E CB 0.169 29.895 29.700 0.042 0.000 1.076 201 E HN 0.463 nan 8.360 nan 0.000 0.395 202 E N 5.176 125.149 120.200 -0.379 0.000 1.802 202 E HA 0.171 4.524 4.350 0.004 0.000 0.265 202 E C -0.160 176.049 176.600 -0.651 0.000 1.168 202 E CA -0.154 55.662 56.400 -0.974 0.000 1.033 202 E CB 0.282 29.458 29.700 -0.873 0.000 1.095 202 E HN 0.278 nan 8.360 nan 0.000 0.436 203 R N 2.765 123.019 120.500 -0.410 0.000 2.604 203 R HA 0.273 4.615 4.340 0.004 0.000 0.261 203 R C -1.852 174.445 176.300 -0.005 0.000 1.080 203 R CA -0.668 55.328 56.100 -0.173 0.000 0.917 203 R CB 1.131 31.359 30.300 -0.119 0.000 1.252 203 R HN 0.359 nan 8.270 nan 0.000 0.456 204 L N 2.648 123.878 121.223 0.011 0.000 2.312 204 L HA 0.426 4.769 4.340 0.004 0.000 0.281 204 L C -0.477 176.418 176.870 0.042 0.000 1.070 204 L CA -0.247 54.647 54.840 0.091 0.000 0.805 204 L CB 1.805 43.921 42.059 0.094 0.000 1.174 204 L HN 0.728 nan 8.230 nan 0.000 0.434 205 S N 3.981 119.699 115.700 0.029 0.000 2.514 205 S HA 0.123 4.595 4.470 0.004 0.000 0.179 205 S C 0.143 174.856 174.600 0.188 0.000 1.409 205 S CA -0.368 57.841 58.200 0.014 0.000 1.138 205 S CB -0.461 62.504 63.200 -0.392 0.000 1.217 205 S HN 0.758 nan 8.310 nan 0.000 0.493 206 N N 1.875 120.682 118.700 0.177 0.000 2.705 206 N HA -0.238 4.505 4.740 0.004 0.000 0.255 206 N C -1.204 174.455 175.510 0.248 0.000 1.008 206 N CA 0.534 53.693 53.050 0.182 0.000 0.742 206 N CB -1.383 37.206 38.487 0.170 0.000 0.906 206 N HN 0.502 nan 8.380 nan 0.000 0.541 207 F N 1.332 121.322 119.950 0.067 0.000 2.536 207 F HA 0.492 5.021 4.527 0.003 0.000 0.322 207 F C 0.430 176.308 175.800 0.131 0.000 1.144 207 F CA -0.931 57.106 58.000 0.063 0.000 0.924 207 F CB 0.735 39.666 39.000 -0.115 0.000 1.181 207 F HN 0.149 nan 8.300 nan 0.000 0.438 208 L N 7.738 128.801 121.223 -0.267 0.000 3.660 208 L HA -0.339 4.003 4.340 0.004 0.000 0.440 208 L C 1.463 178.319 176.870 -0.024 0.000 1.262 208 L CA 0.248 54.921 54.840 -0.279 0.000 0.837 208 L CB -1.547 40.089 42.059 -0.706 0.000 1.689 208 L HN 0.750 nan 8.230 nan 0.000 0.890 209 I N -0.227 120.405 120.570 0.104 0.000 2.087 209 I HA -0.356 3.817 4.170 0.004 0.000 0.240 209 I C 2.172 178.389 176.117 0.166 0.000 1.054 209 I CA 2.777 64.159 61.300 0.138 0.000 1.311 209 I CB -0.272 37.823 38.000 0.158 0.000 1.024 209 I HN 0.717 nan 8.210 nan 0.000 0.402 210 W N 1.638 122.965 121.300 0.044 0.000 2.418 210 W HA -0.175 4.487 4.660 0.003 0.000 0.292 210 W C 2.273 178.806 176.519 0.025 0.000 1.213 210 W CA 1.114 58.493 57.345 0.057 0.000 1.283 210 W CB -0.163 29.397 29.460 0.166 0.000 1.119 210 W HN 0.228 nan 8.180 nan 0.000 0.542 211 Q N -0.387 119.568 119.800 0.258 0.000 2.297 211 Q HA -0.078 4.264 4.340 0.004 0.000 0.204 211 Q C 1.758 177.722 176.000 -0.060 0.000 0.962 211 Q CA 1.324 57.185 55.803 0.097 0.000 0.879 211 Q CB -0.555 28.196 28.738 0.022 0.000 0.947 211 Q HN 0.066 nan 8.270 nan 0.000 0.462 212 C N 0.113 119.368 119.300 -0.075 0.000 2.589 212 C HA 0.257 4.720 4.460 0.004 0.000 0.307 212 C C 1.807 176.755 174.990 -0.071 0.000 1.328 212 C CA -0.303 58.653 59.018 -0.103 0.000 1.742 212 C CB -1.080 26.619 27.740 -0.069 0.000 2.037 212 C HN 0.457 nan 8.230 nan 0.000 0.592 213 S N 0.822 116.415 115.700 -0.178 0.000 2.374 213 S HA -0.182 4.290 4.470 0.004 0.000 0.227 213 S C 0.821 175.123 174.600 -0.497 0.000 1.037 213 S CA 1.701 59.660 58.200 -0.402 0.000 1.024 213 S CB -0.272 62.515 63.200 -0.688 0.000 0.861 213 S HN 0.830 nan 8.310 nan 0.000 0.456 214 Y N 0.982 121.239 120.300 -0.071 0.000 2.612 214 Y HA 0.409 4.961 4.550 0.004 0.000 0.250 214 Y C 0.703 176.563 175.900 -0.068 0.000 1.175 214 Y CA -0.584 57.487 58.100 -0.047 0.000 1.205 214 Y CB 0.143 38.566 38.460 -0.062 0.000 1.201 214 Y HN -0.002 nan 8.280 nan 0.000 0.532 215 S N 1.085 116.754 115.700 -0.051 0.000 2.585 215 S HA 0.091 4.563 4.470 0.004 0.000 0.273 215 S C 0.222 174.643 174.600 -0.298 0.000 1.339 215 S CA -0.662 57.400 58.200 -0.229 0.000 1.028 215 S CB 0.770 63.693 63.200 -0.462 0.000 0.906 215 S HN 0.180 nan 8.310 nan 0.000 0.528 216 E N 0.988 121.057 120.200 -0.217 0.000 2.283 216 E HA 0.306 4.659 4.350 0.004 0.000 0.278 216 E C -1.150 175.237 176.600 -0.355 0.000 1.027 216 E CA 0.014 56.351 56.400 -0.104 0.000 0.843 216 E CB 0.695 30.457 29.700 0.104 0.000 1.062 216 E HN 0.396 nan 8.360 nan 0.000 0.401 217 F N 1.147 121.039 119.950 -0.096 0.000 2.436 217 F HA 0.311 4.840 4.527 0.004 0.000 0.340 217 F C 0.131 175.702 175.800 -0.381 0.000 1.113 217 F CA -0.807 57.003 58.000 -0.316 0.000 1.022 217 F CB 1.486 40.251 39.000 -0.391 0.000 1.128 217 F HN -0.003 nan 8.300 nan 0.000 0.466 218 V N 4.588 124.304 119.914 -0.330 0.000 2.447 218 V HA 0.338 4.461 4.120 0.004 0.000 0.292 218 V C -0.930 174.998 176.094 -0.275 0.000 1.021 218 V CA -0.917 61.268 62.300 -0.190 0.000 0.850 218 V CB 1.113 32.923 31.823 -0.020 0.000 1.005 218 V HN 0.485 nan 8.190 nan 0.000 0.426 219 F N 5.398 125.437 119.950 0.148 0.000 2.361 219 F HA 0.575 5.105 4.527 0.004 0.000 0.364 219 F C 0.183 176.048 175.800 0.109 0.000 1.120 219 F CA -0.344 57.728 58.000 0.119 0.000 1.102 219 F CB 1.280 40.332 39.000 0.086 0.000 1.183 219 F HN 0.346 nan 8.300 nan 0.000 0.476 220 I N 3.012 123.740 120.570 0.263 0.000 2.488 220 I HA 0.160 4.333 4.170 0.004 0.000 0.299 220 I C 0.972 177.189 176.117 0.167 0.000 0.984 220 I CA -0.149 61.278 61.300 0.211 0.000 1.250 220 I CB 1.306 39.459 38.000 0.255 0.000 1.389 220 I HN 0.636 nan 8.210 nan 0.000 0.488 221 D N 4.410 124.869 120.400 0.098 0.000 2.149 221 D HA -0.107 4.535 4.640 0.004 0.000 0.201 221 D C 0.202 176.446 176.300 -0.093 0.000 0.972 221 D CA 0.600 54.605 54.000 0.008 0.000 0.835 221 D CB 0.322 41.115 40.800 -0.013 0.000 0.966 221 D HN 0.701 nan 8.370 nan 0.000 0.476 222 E N -0.022 120.162 120.200 -0.026 0.000 2.418 222 E HA -0.004 4.348 4.350 0.004 0.000 0.261 222 E C -0.428 176.180 176.600 0.013 0.000 1.070 222 E CA -0.130 56.233 56.400 -0.061 0.000 0.931 222 E CB 0.305 30.050 29.700 0.076 0.000 0.954 222 E HN -0.001 nan 8.360 nan 0.000 0.439 223 F N 0.998 121.099 119.950 0.251 0.000 2.450 223 F HA -0.005 4.524 4.527 0.003 0.000 0.339 223 F C 1.547 177.480 175.800 0.220 0.000 1.146 223 F CA -0.853 57.302 58.000 0.258 0.000 1.267 223 F CB 0.381 39.583 39.000 0.337 0.000 1.178 223 F HN 0.669 nan 8.300 nan 0.000 0.585 224 W N 3.308 124.728 121.300 0.200 0.000 2.305 224 W HA -0.179 4.485 4.660 0.007 0.000 0.308 224 W C -1.231 175.251 176.519 -0.061 0.000 1.226 224 W CA 1.451 58.804 57.345 0.013 0.000 1.253 224 W CB -1.244 28.166 29.460 -0.083 0.000 1.146 224 W HN 0.351 nan 8.180 nan 0.000 0.507 225 P HA -0.130 nan 4.420 nan 0.000 0.220 225 P C 0.855 177.839 177.300 -0.527 0.000 1.148 225 P CA 1.943 64.581 63.100 -0.770 0.000 0.803 225 P CB -0.264 30.441 31.700 -1.657 0.000 0.782 226 D N -2.220 118.065 120.400 -0.192 0.000 2.354 226 D HA 0.022 4.664 4.640 0.004 0.000 0.209 226 D C 0.427 176.715 176.300 -0.019 0.000 1.015 226 D CA -0.007 54.001 54.000 0.014 0.000 0.867 226 D CB -0.331 40.608 40.800 0.232 0.000 0.933 226 D HN 0.155 nan 8.370 nan 0.000 0.520 227 F N 2.748 122.554 119.950 -0.240 0.000 2.572 227 F HA 0.094 4.625 4.527 0.007 0.000 0.370 227 F C 0.668 176.281 175.800 -0.312 0.000 1.103 227 F CA -0.232 57.620 58.000 -0.247 0.000 1.286 227 F CB 0.368 39.167 39.000 -0.334 0.000 1.105 227 F HN -0.091 nan 8.300 nan 0.000 0.583 228 N N 2.026 120.381 118.700 -0.575 0.000 3.278 228 N HA 0.247 4.989 4.740 0.004 0.000 0.307 228 N C 0.084 175.317 175.510 -0.463 0.000 1.551 228 N CA -0.643 52.167 53.050 -0.400 0.000 0.794 228 N CB 0.314 38.637 38.487 -0.274 0.000 1.770 228 N HN 0.364 nan 8.380 nan 0.000 0.612 229 E N 0.231 120.211 120.200 -0.368 0.000 2.097 229 E HA -0.166 4.186 4.350 0.004 0.000 0.196 229 E C 1.052 177.457 176.600 -0.325 0.000 1.000 229 E CA 1.909 58.004 56.400 -0.508 0.000 0.804 229 E CB -0.198 28.908 29.700 -0.990 0.000 0.740 229 E HN 0.678 nan 8.360 nan 0.000 0.454 230 E N 0.196 120.216 120.200 -0.300 0.000 2.110 230 E HA -0.142 4.211 4.350 0.004 0.000 0.193 230 E C 2.124 178.611 176.600 -0.188 0.000 0.988 230 E CA 1.251 57.540 56.400 -0.186 0.000 0.804 230 E CB -0.090 29.515 29.700 -0.159 0.000 0.745 230 E HN 0.105 nan 8.360 nan 0.000 0.458 231 S N 1.168 116.649 115.700 -0.365 0.000 2.368 231 S HA -0.143 4.329 4.470 0.004 0.000 0.225 231 S C 1.937 176.331 174.600 -0.342 0.000 1.030 231 S CA 0.719 58.642 58.200 -0.461 0.000 0.999 231 S CB -0.206 62.405 63.200 -0.982 0.000 0.844 231 S HN 0.129 nan 8.310 nan 0.000 0.459 232 L N 2.140 123.156 121.223 -0.345 0.000 2.017 232 L HA 0.029 4.371 4.340 0.004 0.000 0.208 232 L C 2.413 179.355 176.870 0.120 0.000 1.073 232 L CA 1.921 56.800 54.840 0.065 0.000 0.745 232 L CB -1.192 41.024 42.059 0.262 0.000 0.894 232 L HN 0.243 nan 8.230 nan 0.000 0.432 233 A N -1.088 121.823 122.820 0.151 0.000 1.908 233 A HA -0.321 4.001 4.320 0.004 0.000 0.218 233 A C 2.323 179.956 177.584 0.082 0.000 1.181 233 A CA 2.036 54.160 52.037 0.145 0.000 0.627 233 A CB -0.753 18.345 19.000 0.163 0.000 0.818 233 A HN 0.679 nan 8.150 nan 0.000 0.445 234 Q N -0.814 119.011 119.800 0.042 0.000 2.020 234 Q HA -0.210 4.132 4.340 0.004 0.000 0.202 234 Q C 2.221 178.265 176.000 0.073 0.000 0.982 234 Q CA 2.183 58.010 55.803 0.040 0.000 0.838 234 Q CB -0.385 28.359 28.738 0.010 0.000 0.899 234 Q HN 0.706 nan 8.270 nan 0.000 0.423 235 C N 0.171 119.526 119.300 0.092 0.000 2.413 235 C HA -0.158 4.304 4.460 0.004 0.000 0.276 235 C C 2.510 177.580 174.990 0.135 0.000 1.248 235 C CA 0.623 59.715 59.018 0.123 0.000 1.742 235 C CB -0.992 26.846 27.740 0.164 0.000 2.017 235 C HN 0.566 nan 8.230 nan 0.000 0.481 236 I N 0.711 121.356 120.570 0.125 0.000 2.252 236 I HA -0.177 3.995 4.170 0.004 0.000 0.245 236 I C 2.532 178.757 176.117 0.181 0.000 1.102 236 I CA 1.363 62.753 61.300 0.151 0.000 1.385 236 I CB -0.513 37.543 38.000 0.093 0.000 1.064 236 I HN 0.268 nan 8.210 nan 0.000 0.414 237 S N 1.008 116.777 115.700 0.116 0.000 2.359 237 S HA -0.147 4.325 4.470 0.004 0.000 0.224 237 S C 2.019 176.665 174.600 0.076 0.000 1.035 237 S CA 1.380 59.630 58.200 0.084 0.000 1.018 237 S CB -0.321 62.914 63.200 0.059 0.000 0.876 237 S HN 0.340 nan 8.310 nan 0.000 0.448 238 I N 0.286 120.909 120.570 0.088 0.000 2.226 238 I HA -0.216 3.956 4.170 0.004 0.000 0.245 238 I C 2.318 178.480 176.117 0.075 0.000 1.100 238 I CA 1.487 62.831 61.300 0.073 0.000 1.374 238 I CB -0.463 37.587 38.000 0.083 0.000 1.057 238 I HN 0.328 nan 8.210 nan 0.000 0.413 239 Y N 2.332 122.639 120.300 0.012 0.000 2.128 239 Y HA -0.277 4.274 4.550 0.003 0.000 0.284 239 Y C 2.214 178.114 175.900 0.002 0.000 1.154 239 Y CA 1.557 59.657 58.100 0.000 0.000 1.149 239 Y CB -0.558 37.898 38.460 -0.006 0.000 0.976 239 Y HN 0.206 nan 8.280 nan 0.000 0.505 240 Q N 1.223 120.923 119.800 -0.166 0.000 2.518 240 Q HA -0.078 4.265 4.340 0.004 0.000 0.217 240 Q C -0.177 175.717 176.000 -0.177 0.000 0.974 240 Q CA 0.578 56.239 55.803 -0.236 0.000 0.971 240 Q CB -0.443 28.278 28.738 -0.027 0.000 0.988 240 Q HN 0.497 nan 8.270 nan 0.000 0.536 241 N N 1.425 120.027 118.700 -0.164 0.000 2.721 241 N HA -0.200 4.542 4.740 0.004 0.000 0.249 241 N C -0.817 174.664 175.510 -0.048 0.000 1.072 241 N CA 1.331 54.325 53.050 -0.094 0.000 0.710 241 N CB -0.634 37.788 38.487 -0.108 0.000 0.993 241 N HN 0.376 nan 8.380 nan 0.000 0.547 242 R N 0.000 120.485 120.500 -0.026 0.000 2.786 242 R HA 0.000 4.342 4.340 0.004 0.000 0.208 242 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 242 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 242 R HN 0.000 nan 8.270 nan 0.000 0.535