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 1bgq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MASETFEFQA EITQLMSLII NTVYSNKEIF LRELISNASD ALDKIRYKSL DATA SEQUENCE SDPKQLETEP DLFIRITPKP EQKVLEIRDS GIGMTKAELI NNLGTIAKSG DATA SEQUENCE TKAFMEALSA GADVSMIGQF GVGFYSLFLV ADRVQVISKS NDDEQYIWES DATA SEQUENCE NAGGSFTVTL DEVNERIGRG TILRLFLKDD QLEYLEEKRI KEVIKRHSEF DATA SEQUENCE VAYPIQLVVT KEVE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.303 55.300 0.004 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 A N 2.335 125.164 122.820 0.014 0.000 2.428 2 A HA 0.215 4.582 4.320 0.078 0.000 0.683 2 A C -0.240 177.362 177.584 0.029 0.000 0.154 2 A CA 0.352 52.398 52.037 0.014 0.000 0.065 2 A CB -1.647 17.360 19.000 0.012 0.000 3.954 2 A HN 0.924 nan 8.150 nan 0.000 0.545 3 S N 0.947 116.656 115.700 0.016 0.000 2.625 3 S HA 0.669 5.186 4.470 0.078 0.000 0.262 3 S C 0.399 174.998 174.600 -0.003 0.000 1.223 3 S CA 0.039 58.255 58.200 0.027 0.000 0.993 3 S CB 0.751 63.952 63.200 0.001 0.000 1.051 3 S HN 0.813 nan 8.310 nan 0.000 0.562 4 E N 0.163 120.349 120.200 -0.023 0.000 2.349 4 E HA 0.250 4.647 4.350 0.078 0.000 0.290 4 E C -1.599 174.786 176.600 -0.358 0.000 0.901 4 E CA -0.246 56.044 56.400 -0.183 0.000 0.800 4 E CB 1.616 31.288 29.700 -0.046 0.000 1.303 4 E HN 0.495 nan 8.360 nan 0.000 0.397 5 T N 2.681 116.904 114.554 -0.551 0.000 2.909 5 T HA 0.596 4.993 4.350 0.078 0.000 0.286 5 T C -0.646 173.449 174.700 -1.007 0.000 1.002 5 T CA -0.213 61.552 62.100 -0.559 0.000 1.074 5 T CB 0.418 69.081 68.868 -0.342 0.000 0.984 5 T HN 0.192 nan 8.240 nan 0.000 0.495 6 F N 0.377 119.908 119.950 -0.699 0.000 2.591 6 F HA 0.401 4.975 4.527 0.080 0.000 0.309 6 F C 0.193 175.592 175.800 -0.668 0.000 1.098 6 F CA -1.256 56.281 58.000 -0.771 0.000 0.937 6 F CB 1.556 39.812 39.000 -1.241 0.000 1.250 6 F HN 0.303 nan 8.300 nan 0.000 0.447 7 E N 1.325 121.455 120.200 -0.117 0.000 2.349 7 E HA 0.274 4.671 4.350 0.078 0.000 0.265 7 E C -1.034 175.683 176.600 0.196 0.000 1.064 7 E CA -0.393 56.025 56.400 0.029 0.000 0.886 7 E CB 1.039 30.777 29.700 0.063 0.000 1.036 7 E HN 0.301 nan 8.360 nan 0.000 0.413 8 F N 1.520 121.647 119.950 0.294 0.000 2.384 8 F HA 0.052 4.623 4.527 0.074 0.000 0.338 8 F C 1.305 177.224 175.800 0.199 0.000 1.103 8 F CA -0.131 58.078 58.000 0.348 0.000 1.157 8 F CB 0.831 39.997 39.000 0.277 0.000 1.167 8 F HN 0.133 nan 8.300 nan 0.000 0.529 9 Q N 2.915 122.972 119.800 0.428 0.000 2.286 9 Q HA 0.043 4.430 4.340 0.078 0.000 0.290 9 Q C 1.055 177.161 176.000 0.178 0.000 1.049 9 Q CA 0.395 56.340 55.803 0.237 0.000 0.923 9 Q CB 1.256 30.108 28.738 0.189 0.000 1.183 9 Q HN 0.966 nan 8.270 nan 0.000 0.383 10 A N 5.054 127.942 122.820 0.114 0.000 1.915 10 A HA -0.298 4.069 4.320 0.078 0.000 0.220 10 A C 1.714 179.303 177.584 0.009 0.000 1.198 10 A CA 2.357 54.431 52.037 0.061 0.000 0.647 10 A CB -0.406 18.619 19.000 0.041 0.000 0.825 10 A HN 0.906 nan 8.150 nan 0.000 0.456 11 E N -0.537 119.663 120.200 -0.001 0.000 2.150 11 E HA -0.077 4.320 4.350 0.078 0.000 0.193 11 E C 1.806 178.337 176.600 -0.114 0.000 0.985 11 E CA 1.080 57.452 56.400 -0.046 0.000 0.814 11 E CB -0.243 29.440 29.700 -0.029 0.000 0.752 11 E HN 0.748 nan 8.360 nan 0.000 0.466 12 I N 0.203 120.698 120.570 -0.125 0.000 2.315 12 I HA -0.239 3.978 4.170 0.078 0.000 0.248 12 I C 2.113 177.994 176.117 -0.393 0.000 1.117 12 I CA 1.007 62.118 61.300 -0.315 0.000 1.404 12 I CB -0.285 37.591 38.000 -0.207 0.000 1.071 12 I HN 0.098 nan 8.210 nan 0.000 0.419 13 T N 0.351 114.757 114.554 -0.247 0.000 2.788 13 T HA -0.196 4.201 4.350 0.078 0.000 0.268 13 T C 1.883 176.453 174.700 -0.216 0.000 1.044 13 T CA 1.377 63.327 62.100 -0.251 0.000 1.139 13 T CB -0.148 68.676 68.868 -0.073 0.000 0.867 13 T HN 0.416 nan 8.240 nan 0.000 0.454 14 Q N 0.240 119.945 119.800 -0.158 0.000 1.993 14 Q HA -0.062 4.325 4.340 0.078 0.000 0.202 14 Q C 2.369 178.274 176.000 -0.158 0.000 0.984 14 Q CA 1.166 56.889 55.803 -0.132 0.000 0.837 14 Q CB -0.466 28.212 28.738 -0.100 0.000 0.902 14 Q HN 0.304 nan 8.270 nan 0.000 0.423 15 L N 0.709 121.824 121.223 -0.180 0.000 2.021 15 L HA -0.251 4.136 4.340 0.078 0.000 0.215 15 L C 2.212 178.979 176.870 -0.172 0.000 1.074 15 L CA 1.899 56.643 54.840 -0.160 0.000 0.760 15 L CB -0.462 41.475 42.059 -0.203 0.000 0.889 15 L HN 0.287 nan 8.230 nan 0.000 0.433 16 M N -1.728 117.697 119.600 -0.291 0.000 2.080 16 M HA -0.251 4.276 4.480 0.078 0.000 0.260 16 M C 2.494 178.622 176.300 -0.287 0.000 1.068 16 M CA 2.107 57.187 55.300 -0.366 0.000 1.109 16 M CB -0.473 31.754 32.600 -0.622 0.000 1.342 16 M HN 0.353 nan 8.290 nan 0.000 0.405 17 S N 0.624 116.185 115.700 -0.232 0.000 2.370 17 S HA -0.131 4.386 4.470 0.078 0.000 0.226 17 S C 1.758 176.297 174.600 -0.102 0.000 1.033 17 S CA 1.079 59.187 58.200 -0.154 0.000 1.011 17 S CB -0.294 62.833 63.200 -0.121 0.000 0.852 17 S HN 0.380 nan 8.310 nan 0.000 0.457 18 L N 0.964 122.128 121.223 -0.097 0.000 1.989 18 L HA -0.141 4.246 4.340 0.078 0.000 0.211 18 L C 2.108 178.960 176.870 -0.031 0.000 1.071 18 L CA 1.291 56.090 54.840 -0.068 0.000 0.749 18 L CB -0.388 41.619 42.059 -0.086 0.000 0.890 18 L HN 0.325 nan 8.230 nan 0.000 0.431 19 I N -0.068 120.497 120.570 -0.009 0.000 2.127 19 I HA -0.346 3.871 4.170 0.078 0.000 0.241 19 I C 2.504 178.663 176.117 0.071 0.000 1.075 19 I CA 1.668 63.002 61.300 0.057 0.000 1.334 19 I CB -0.975 37.102 38.000 0.129 0.000 1.040 19 I HN 0.313 nan 8.210 nan 0.000 0.405 20 I N 0.722 121.318 120.570 0.044 0.000 3.083 20 I HA -0.232 3.985 4.170 0.078 0.000 0.273 20 I C 1.587 177.728 176.117 0.040 0.000 1.297 20 I CA 0.928 62.266 61.300 0.064 0.000 1.452 20 I CB -0.129 37.880 38.000 0.016 0.000 1.078 20 I HN 0.316 nan 8.210 nan 0.000 0.484 21 N N -0.484 118.228 118.700 0.020 0.000 2.273 21 N HA 0.017 4.803 4.740 0.078 0.000 0.192 21 N C 0.639 176.170 175.510 0.035 0.000 1.132 21 N CA 0.156 53.217 53.050 0.019 0.000 0.887 21 N CB 0.471 38.954 38.487 -0.006 0.000 1.048 21 N HN 0.099 nan 8.380 nan 0.000 0.490 22 T N 1.566 116.148 114.554 0.046 0.000 2.867 22 T HA 0.062 4.459 4.350 0.078 0.000 0.297 22 T C 1.745 176.515 174.700 0.118 0.000 0.989 22 T CA -0.148 61.995 62.100 0.071 0.000 1.159 22 T CB 0.653 69.563 68.868 0.071 0.000 0.928 22 T HN 0.045 nan 8.240 nan 0.000 0.538 23 V N 5.420 125.396 119.914 0.103 0.000 3.241 23 V HA 0.088 4.255 4.120 0.078 0.000 0.269 23 V C 1.038 177.215 176.094 0.138 0.000 1.151 23 V CA 0.229 62.588 62.300 0.097 0.000 1.158 23 V CB -1.932 29.928 31.823 0.062 0.000 0.764 23 V HN 0.913 nan 8.190 nan 0.000 0.508 24 Y N 1.974 122.297 120.300 0.038 0.000 3.236 24 Y HA 0.093 4.694 4.550 0.085 0.000 0.372 24 Y C 0.802 176.738 175.900 0.060 0.000 1.177 24 Y CA 0.674 58.803 58.100 0.048 0.000 1.558 24 Y CB -0.197 38.299 38.460 0.060 0.000 1.057 24 Y HN 0.573 nan 8.280 nan 0.000 0.610 25 S N 4.240 119.566 115.700 -0.623 0.000 2.528 25 S HA 0.518 5.035 4.470 0.078 0.000 0.303 25 S C 0.220 174.341 174.600 -0.799 0.000 1.123 25 S CA -0.016 57.887 58.200 -0.497 0.000 1.138 25 S CB 0.090 63.147 63.200 -0.238 0.000 0.984 25 S HN 0.811 nan 8.310 nan 0.000 0.474 26 N N 1.130 119.489 118.700 -0.568 0.000 3.907 26 N HA -0.096 4.691 4.740 0.078 0.000 0.118 26 N C 0.433 175.989 175.510 0.077 0.000 0.822 26 N CA 0.180 53.076 53.050 -0.258 0.000 3.297 26 N CB -1.120 37.189 38.487 -0.297 0.000 1.205 26 N HN 0.521 nan 8.380 nan 0.000 0.813 27 K N 0.329 120.817 120.400 0.146 0.000 2.281 27 K HA -0.169 4.198 4.320 0.078 0.000 0.203 27 K C 1.239 178.034 176.600 0.324 0.000 1.046 27 K CA 1.683 58.150 56.287 0.300 0.000 0.938 27 K CB 0.009 32.657 32.500 0.247 0.000 0.737 27 K HN 0.586 nan 8.250 nan 0.000 0.458 28 E N 1.175 121.555 120.200 0.300 0.000 2.463 28 E HA -0.180 4.217 4.350 0.078 0.000 0.201 28 E C 1.571 178.183 176.600 0.021 0.000 1.045 28 E CA 0.969 57.497 56.400 0.214 0.000 0.872 28 E CB -0.695 29.193 29.700 0.312 0.000 0.797 28 E HN 0.556 nan 8.360 nan 0.000 0.538 29 I N -0.611 120.010 120.570 0.084 0.000 2.756 29 I HA -0.122 4.095 4.170 0.078 0.000 0.262 29 I C 2.242 178.293 176.117 -0.110 0.000 1.225 29 I CA 0.582 61.849 61.300 -0.055 0.000 1.472 29 I CB -0.785 37.227 38.000 0.020 0.000 1.094 29 I HN 0.113 nan 8.210 nan 0.000 0.454 30 F N 1.399 121.296 119.950 -0.088 0.000 2.161 30 F HA -0.151 4.421 4.527 0.076 0.000 0.300 30 F C 1.941 177.668 175.800 -0.122 0.000 1.089 30 F CA 1.244 59.170 58.000 -0.123 0.000 1.282 30 F CB -0.905 37.992 39.000 -0.173 0.000 1.010 30 F HN 0.095 nan 8.300 nan 0.000 0.485 31 L N 1.278 121.599 121.223 -1.504 0.000 2.093 31 L HA -0.066 4.321 4.340 0.078 0.000 0.208 31 L C 2.849 179.475 176.870 -0.406 0.000 1.085 31 L CA 1.836 56.054 54.840 -1.038 0.000 0.755 31 L CB -0.933 40.568 42.059 -0.931 0.000 0.904 31 L HN 0.338 nan 8.230 nan 0.000 0.435 32 R N -0.755 119.570 120.500 -0.291 0.000 2.081 32 R HA -0.158 4.229 4.340 0.078 0.000 0.235 32 R C 1.944 178.184 176.300 -0.100 0.000 1.131 32 R CA 1.524 57.546 56.100 -0.131 0.000 0.960 32 R CB -0.186 30.047 30.300 -0.110 0.000 0.856 32 R HN 0.364 nan 8.270 nan 0.000 0.436 33 E N 0.718 120.852 120.200 -0.109 0.000 2.072 33 E HA -0.159 4.238 4.350 0.078 0.000 0.191 33 E C 2.056 178.631 176.600 -0.042 0.000 0.985 33 E CA 0.796 57.160 56.400 -0.059 0.000 0.801 33 E CB -0.194 29.481 29.700 -0.042 0.000 0.750 33 E HN 0.259 nan 8.360 nan 0.000 0.452 34 L N 0.723 121.913 121.223 -0.055 0.000 2.056 34 L HA -0.071 4.316 4.340 0.078 0.000 0.207 34 L C 2.415 179.267 176.870 -0.030 0.000 1.078 34 L CA 1.154 55.981 54.840 -0.021 0.000 0.749 34 L CB -0.857 41.201 42.059 -0.002 0.000 0.901 34 L HN 0.095 nan 8.230 nan 0.000 0.433 35 I N -1.511 119.029 120.570 -0.051 0.000 2.394 35 I HA -0.271 3.946 4.170 0.078 0.000 0.251 35 I C 2.635 178.750 176.117 -0.003 0.000 1.136 35 I CA 1.123 62.409 61.300 -0.023 0.000 1.425 35 I CB -0.181 37.806 38.000 -0.023 0.000 1.079 35 I HN 0.250 nan 8.210 nan 0.000 0.425 36 S N 1.062 116.756 115.700 -0.010 0.000 2.368 36 S HA -0.161 4.356 4.470 0.078 0.000 0.224 36 S C 1.869 176.465 174.600 -0.008 0.000 1.029 36 S CA 1.566 59.767 58.200 0.003 0.000 0.988 36 S CB -0.212 62.985 63.200 -0.006 0.000 0.838 36 S HN 0.396 nan 8.310 nan 0.000 0.462 37 N N 1.972 120.659 118.700 -0.023 0.000 2.120 37 N HA 0.054 4.841 4.740 0.078 0.000 0.188 37 N C 1.888 177.362 175.510 -0.059 0.000 1.024 37 N CA 1.366 54.390 53.050 -0.043 0.000 0.852 37 N CB -0.923 37.538 38.487 -0.043 0.000 1.003 37 N HN 0.519 nan 8.380 nan 0.000 0.424 38 A N 0.065 122.854 122.820 -0.052 0.000 1.902 38 A HA -0.153 4.214 4.320 0.078 0.000 0.217 38 A C 2.449 179.974 177.584 -0.099 0.000 1.181 38 A CA 2.069 54.057 52.037 -0.082 0.000 0.623 38 A CB -1.020 17.945 19.000 -0.059 0.000 0.818 38 A HN 0.331 nan 8.150 nan 0.000 0.443 39 S N -0.293 115.398 115.700 -0.016 0.000 2.356 39 S HA -0.180 4.337 4.470 0.078 0.000 0.223 39 S C 1.653 176.285 174.600 0.054 0.000 1.032 39 S CA 1.679 59.926 58.200 0.079 0.000 1.005 39 S CB -0.533 62.767 63.200 0.167 0.000 0.867 39 S HN 0.576 nan 8.310 nan 0.000 0.449 40 D N 1.495 121.901 120.400 0.010 0.000 2.144 40 D HA 0.009 4.696 4.640 0.078 0.000 0.199 40 D C 2.161 178.429 176.300 -0.053 0.000 0.984 40 D CA 1.251 55.245 54.000 -0.010 0.000 0.834 40 D CB -0.642 40.139 40.800 -0.033 0.000 0.955 40 D HN 0.510 nan 8.370 nan 0.000 0.465 41 A N 0.409 123.172 122.820 -0.095 0.000 1.969 41 A HA -0.065 4.302 4.320 0.078 0.000 0.218 41 A C 2.309 179.795 177.584 -0.164 0.000 1.169 41 A CA 0.716 52.677 52.037 -0.127 0.000 0.635 41 A CB -0.575 18.338 19.000 -0.146 0.000 0.810 41 A HN 0.190 nan 8.150 nan 0.000 0.445 42 L N -0.822 120.254 121.223 -0.246 0.000 2.179 42 L HA -0.087 4.300 4.340 0.078 0.000 0.208 42 L C 1.828 178.583 176.870 -0.191 0.000 1.096 42 L CA 0.845 55.435 54.840 -0.417 0.000 0.779 42 L CB -0.318 41.120 42.059 -1.037 0.000 0.922 42 L HN 0.258 nan 8.230 nan 0.000 0.443 43 D N 0.016 120.412 120.400 -0.007 0.000 2.117 43 D HA -0.159 4.528 4.640 0.078 0.000 0.198 43 D C 2.120 178.469 176.300 0.081 0.000 0.982 43 D CA 0.962 55.041 54.000 0.130 0.000 0.828 43 D CB 0.070 40.939 40.800 0.115 0.000 0.967 43 D HN -0.007 nan 8.370 nan 0.000 0.464 44 K N 0.741 121.149 120.400 0.012 0.000 2.044 44 K HA -0.120 4.247 4.320 0.078 0.000 0.210 44 K C 2.009 178.638 176.600 0.049 0.000 1.049 44 K CA 0.461 56.757 56.287 0.015 0.000 0.927 44 K CB -0.686 31.792 32.500 -0.036 0.000 0.713 44 K HN 0.119 nan 8.250 nan 0.000 0.443 45 I N 0.448 121.016 120.570 -0.003 0.000 2.439 45 I HA -0.133 4.084 4.170 0.078 0.000 0.251 45 I C 2.098 178.229 176.117 0.024 0.000 1.139 45 I CA 1.181 62.477 61.300 -0.007 0.000 1.438 45 I CB -0.083 37.880 38.000 -0.061 0.000 1.085 45 I HN 0.063 nan 8.210 nan 0.000 0.427 46 R N -1.040 119.490 120.500 0.049 0.000 2.070 46 R HA -0.234 4.153 4.340 0.078 0.000 0.233 46 R C 2.406 178.759 176.300 0.087 0.000 1.137 46 R CA 2.049 58.196 56.100 0.079 0.000 0.945 46 R CB -0.621 29.767 30.300 0.145 0.000 0.845 46 R HN 0.419 nan 8.270 nan 0.000 0.430 47 Y N 1.462 121.770 120.300 0.013 0.000 2.128 47 Y HA -0.320 4.279 4.550 0.082 0.000 0.284 47 Y C 2.358 178.256 175.900 -0.002 0.000 1.154 47 Y CA 2.294 60.398 58.100 0.006 0.000 1.149 47 Y CB -0.134 38.328 38.460 0.003 0.000 0.976 47 Y HN -0.034 nan 8.280 nan 0.000 0.505 48 K N 0.138 120.629 120.400 0.152 0.000 2.103 48 K HA -0.188 4.179 4.320 0.078 0.000 0.207 48 K C 2.142 178.725 176.600 -0.028 0.000 1.048 48 K CA 1.789 58.113 56.287 0.062 0.000 0.930 48 K CB -0.527 32.013 32.500 0.067 0.000 0.716 48 K HN 0.368 nan 8.250 nan 0.000 0.444 49 S N 0.386 116.071 115.700 -0.025 0.000 2.474 49 S HA -0.069 4.448 4.470 0.078 0.000 0.235 49 S C 1.884 176.442 174.600 -0.071 0.000 0.997 49 S CA 0.653 58.831 58.200 -0.036 0.000 0.949 49 S CB -0.479 62.711 63.200 -0.017 0.000 0.766 49 S HN 0.377 nan 8.310 nan 0.000 0.517 50 L N 0.887 122.028 121.223 -0.136 0.000 2.042 50 L HA -0.066 4.321 4.340 0.078 0.000 0.210 50 L C 2.410 179.199 176.870 -0.135 0.000 1.076 50 L CA 1.567 56.303 54.840 -0.174 0.000 0.749 50 L CB -0.484 41.368 42.059 -0.344 0.000 0.893 50 L HN 0.386 nan 8.230 nan 0.000 0.432 51 S N -2.410 113.211 115.700 -0.132 0.000 2.523 51 S HA 0.030 4.547 4.470 0.078 0.000 0.217 51 S C 0.163 174.732 174.600 -0.052 0.000 0.996 51 S CA -0.071 58.078 58.200 -0.085 0.000 0.921 51 S CB 0.289 63.440 63.200 -0.083 0.000 0.829 51 S HN 0.255 nan 8.310 nan 0.000 0.495 52 D N 1.142 121.513 120.400 -0.048 0.000 2.735 52 D HA 0.255 4.942 4.640 0.078 0.000 0.291 52 D C -2.018 174.268 176.300 -0.024 0.000 1.205 52 D CA -1.907 52.076 54.000 -0.028 0.000 0.777 52 D CB 0.986 41.775 40.800 -0.019 0.000 1.234 52 D HN -0.026 nan 8.370 nan 0.000 0.520 53 P HA -0.208 nan 4.420 nan 0.000 0.217 53 P C 1.365 178.659 177.300 -0.010 0.000 1.151 53 P CA 0.837 63.927 63.100 -0.017 0.000 0.849 53 P CB 0.477 32.168 31.700 -0.016 0.000 0.787 54 K N -0.353 120.042 120.400 -0.009 0.000 2.281 54 K HA -0.155 4.212 4.320 0.078 0.000 0.203 54 K C 2.230 178.828 176.600 -0.004 0.000 1.046 54 K CA 0.933 57.218 56.287 -0.004 0.000 0.938 54 K CB -0.120 32.378 32.500 -0.004 0.000 0.737 54 K HN 0.208 nan 8.250 nan 0.000 0.458 55 Q N 0.067 119.862 119.800 -0.007 0.000 2.226 55 Q HA -0.120 4.267 4.340 0.078 0.000 0.204 55 Q C 1.856 177.850 176.000 -0.010 0.000 0.975 55 Q CA 0.946 56.744 55.803 -0.008 0.000 0.866 55 Q CB 0.058 28.790 28.738 -0.010 0.000 0.915 55 Q HN 0.400 nan 8.270 nan 0.000 0.440 56 L N 0.275 121.494 121.223 -0.007 0.000 2.509 56 L HA -0.025 4.362 4.340 0.078 0.000 0.222 56 L C 1.915 178.787 176.870 0.002 0.000 1.123 56 L CA 0.200 55.036 54.840 -0.006 0.000 0.856 56 L CB -0.147 41.912 42.059 0.000 0.000 0.985 56 L HN 0.138 nan 8.230 nan 0.000 0.456 57 E N 0.265 120.467 120.200 0.003 0.000 2.209 57 E HA -0.197 4.200 4.350 0.078 0.000 0.196 57 E C 1.982 178.589 176.600 0.011 0.000 0.993 57 E CA 1.830 58.235 56.400 0.008 0.000 0.819 57 E CB -0.155 29.549 29.700 0.006 0.000 0.745 57 E HN 0.588 nan 8.360 nan 0.000 0.477 58 T N -0.847 113.711 114.554 0.007 0.000 3.007 58 T HA -0.119 4.278 4.350 0.078 0.000 0.270 58 T C 0.781 175.492 174.700 0.017 0.000 1.107 58 T CA 1.028 63.133 62.100 0.010 0.000 1.118 58 T CB 0.094 68.964 68.868 0.003 0.000 0.889 58 T HN 0.009 nan 8.240 nan 0.000 0.506 59 E N 0.601 120.811 120.200 0.017 0.000 2.656 59 E HA 0.267 4.664 4.350 0.078 0.000 0.395 59 E C -2.758 173.864 176.600 0.036 0.000 1.028 59 E CA -1.200 55.222 56.400 0.037 0.000 0.728 59 E CB 0.708 30.420 29.700 0.021 0.000 1.577 59 E HN -0.047 nan 8.360 nan 0.000 0.384 60 P HA 0.009 nan 4.420 nan 0.000 0.225 60 P C -0.411 176.936 177.300 0.078 0.000 1.148 60 P CA 0.694 63.824 63.100 0.050 0.000 0.779 60 P CB 0.239 31.966 31.700 0.045 0.000 0.780 61 D N 0.015 120.494 120.400 0.133 0.000 2.274 61 D HA 0.221 4.908 4.640 0.078 0.000 0.239 61 D C 0.057 176.487 176.300 0.218 0.000 1.104 61 D CA -0.098 54.034 54.000 0.220 0.000 0.840 61 D CB 0.617 41.594 40.800 0.295 0.000 1.100 61 D HN 0.024 nan 8.370 nan 0.000 0.477 62 L N 4.387 125.696 121.223 0.144 0.000 2.260 62 L HA 0.486 4.873 4.340 0.078 0.000 0.289 62 L C -0.328 176.607 176.870 0.109 0.000 1.057 62 L CA -0.669 54.151 54.840 -0.033 0.000 0.811 62 L CB -0.207 41.857 42.059 0.008 0.000 1.184 62 L HN 0.331 nan 8.230 nan 0.000 0.429 63 F N 2.266 122.186 119.950 -0.050 0.000 2.779 63 F HA 0.715 5.290 4.527 0.080 0.000 0.316 63 F C -1.380 174.400 175.800 -0.033 0.000 1.164 63 F CA -1.254 56.748 58.000 0.003 0.000 0.924 63 F CB 1.294 40.304 39.000 0.016 0.000 1.348 63 F HN 0.069 nan 8.300 nan 0.000 0.467 64 I N 1.931 122.665 120.570 0.274 0.000 2.498 64 I HA 0.543 4.760 4.170 0.078 0.000 0.290 64 I C -0.903 175.384 176.117 0.284 0.000 1.032 64 I CA -0.684 60.713 61.300 0.162 0.000 1.073 64 I CB 2.250 40.306 38.000 0.093 0.000 1.251 64 I HN 0.723 nan 8.210 nan 0.000 0.426 65 R N 6.593 127.252 120.500 0.264 0.000 2.532 65 R HA 0.669 5.056 4.340 0.078 0.000 0.297 65 R C -1.697 174.667 176.300 0.107 0.000 0.984 65 R CA -0.601 55.611 56.100 0.188 0.000 0.884 65 R CB 1.629 32.058 30.300 0.215 0.000 1.182 65 R HN 0.572 nan 8.270 nan 0.000 0.442 66 I N 3.166 123.778 120.570 0.070 0.000 2.339 66 I HA 0.283 4.500 4.170 0.078 0.000 0.290 66 I C -0.450 175.693 176.117 0.043 0.000 0.994 66 I CA -0.257 61.076 61.300 0.055 0.000 1.191 66 I CB 2.287 40.316 38.000 0.049 0.000 1.343 66 I HN 0.530 nan 8.210 nan 0.000 0.458 67 T N 7.369 121.945 114.554 0.038 0.000 2.934 67 T HA 0.361 4.758 4.350 0.078 0.000 0.328 67 T C -2.633 172.077 174.700 0.016 0.000 1.068 67 T CA -1.312 60.802 62.100 0.023 0.000 1.018 67 T CB 1.156 70.034 68.868 0.016 0.000 1.009 67 T HN 0.264 nan 8.240 nan 0.000 0.471 68 P HA 0.408 nan 4.420 nan 0.000 0.285 68 P C -0.885 176.416 177.300 0.000 0.000 1.259 68 P CA -0.766 62.345 63.100 0.019 0.000 0.794 68 P CB 1.006 32.728 31.700 0.037 0.000 0.940 69 K N 4.674 125.064 120.400 -0.016 0.000 2.624 69 K HA 0.274 4.641 4.320 0.078 0.000 0.200 69 K C -2.038 174.552 176.600 -0.017 0.000 1.036 69 K CA -1.820 54.454 56.287 -0.022 0.000 1.029 69 K CB 1.237 33.710 32.500 -0.045 0.000 1.317 69 K HN 0.189 nan 8.250 nan 0.000 0.555 70 P HA -0.309 nan 4.420 nan 0.000 0.214 70 P C 1.187 178.491 177.300 0.007 0.000 1.172 70 P CA 1.336 64.439 63.100 0.004 0.000 0.925 70 P CB 0.328 32.032 31.700 0.006 0.000 0.793 71 E N -0.637 119.567 120.200 0.007 0.000 2.136 71 E HA -0.289 4.108 4.350 0.078 0.000 0.202 71 E C 1.360 177.972 176.600 0.021 0.000 1.019 71 E CA 1.555 57.963 56.400 0.014 0.000 0.819 71 E CB -0.228 29.480 29.700 0.013 0.000 0.739 71 E HN 0.310 nan 8.360 nan 0.000 0.458 72 Q N -0.363 119.443 119.800 0.011 0.000 2.247 72 Q HA 0.151 4.538 4.340 0.078 0.000 0.204 72 Q C -0.628 175.379 176.000 0.012 0.000 0.872 72 Q CA -0.018 55.797 55.803 0.021 0.000 0.951 72 Q CB 0.612 29.348 28.738 -0.002 0.000 1.099 72 Q HN 0.096 nan 8.270 nan 0.000 0.501 73 K N -0.121 120.283 120.400 0.006 0.000 3.311 73 K HA -0.183 4.184 4.320 0.078 0.000 0.270 73 K C -1.010 175.568 176.600 -0.037 0.000 0.927 73 K CA 0.175 56.469 56.287 0.011 0.000 0.706 73 K CB -1.836 30.693 32.500 0.049 0.000 1.418 73 K HN 0.041 nan 8.250 nan 0.000 0.459 74 V N 0.917 120.769 119.914 -0.104 0.000 2.823 74 V HA 0.607 4.774 4.120 0.078 0.000 0.312 74 V C -0.702 175.319 176.094 -0.122 0.000 1.072 74 V CA -1.043 61.121 62.300 -0.227 0.000 0.937 74 V CB 2.005 33.586 31.823 -0.404 0.000 1.013 74 V HN 0.283 nan 8.190 nan 0.000 0.430 75 L N 3.492 124.648 121.223 -0.113 0.000 2.409 75 L HA 0.642 5.029 4.340 0.078 0.000 0.272 75 L C -0.541 176.312 176.870 -0.029 0.000 0.980 75 L CA 0.127 54.954 54.840 -0.022 0.000 0.826 75 L CB 1.892 43.986 42.059 0.058 0.000 1.268 75 L HN 0.709 nan 8.230 nan 0.000 0.407 76 E N 5.109 125.305 120.200 -0.007 0.000 2.183 76 E HA 0.553 4.950 4.350 0.078 0.000 0.271 76 E C -1.288 175.336 176.600 0.040 0.000 0.919 76 E CA -0.679 55.724 56.400 0.006 0.000 0.781 76 E CB 2.416 32.115 29.700 -0.002 0.000 1.140 76 E HN 0.454 nan 8.360 nan 0.000 0.402 77 I N 2.714 123.312 120.570 0.046 0.000 2.411 77 I HA 0.323 4.540 4.170 0.078 0.000 0.284 77 I C -0.157 175.986 176.117 0.043 0.000 1.012 77 I CA -0.332 60.998 61.300 0.050 0.000 1.119 77 I CB 1.381 39.409 38.000 0.046 0.000 1.261 77 I HN 0.295 nan 8.210 nan 0.000 0.448 78 R N 4.461 124.998 120.500 0.061 0.000 2.778 78 R HA 0.780 5.166 4.340 0.078 0.000 0.277 78 R C -1.640 174.658 176.300 -0.004 0.000 0.977 78 R CA -0.542 55.588 56.100 0.051 0.000 0.950 78 R CB 1.747 32.121 30.300 0.123 0.000 1.165 78 R HN 0.785 nan 8.270 nan 0.000 0.474 79 D N -0.246 120.075 120.400 -0.133 0.000 2.661 79 D HA 0.168 4.855 4.640 0.078 0.000 0.228 79 D C -1.070 174.951 176.300 -0.465 0.000 1.210 79 D CA -0.837 52.967 54.000 -0.327 0.000 0.826 79 D CB 2.053 42.706 40.800 -0.243 0.000 1.542 79 D HN 0.369 nan 8.370 nan 0.000 0.447 80 S N 0.064 115.318 115.700 -0.745 0.000 2.519 80 S HA 0.513 5.030 4.470 0.078 0.000 0.245 80 S C 0.938 175.314 174.600 -0.374 0.000 1.152 80 S CA -0.597 57.260 58.200 -0.572 0.000 1.175 80 S CB -0.007 62.747 63.200 -0.744 0.000 0.829 80 S HN 0.694 nan 8.310 nan 0.000 0.472 81 G N 1.372 109.981 108.800 -0.319 0.000 2.486 81 G HA2 0.382 4.389 3.960 0.078 0.000 0.272 81 G HA3 0.382 4.389 3.960 0.078 0.000 0.272 81 G C 0.761 175.562 174.900 -0.166 0.000 1.426 81 G CA -0.617 44.333 45.100 -0.249 0.000 1.058 81 G HN 0.423 nan 8.290 nan 0.000 0.531 82 I N -0.103 120.389 120.570 -0.130 0.000 2.567 82 I HA 0.136 4.353 4.170 0.078 0.000 0.257 82 I C 1.436 177.504 176.117 -0.083 0.000 1.184 82 I CA 1.568 62.814 61.300 -0.090 0.000 1.451 82 I CB -0.555 37.402 38.000 -0.072 0.000 1.089 82 I HN 0.974 nan 8.210 nan 0.000 0.441 83 G N 0.765 109.505 108.800 -0.099 0.000 2.860 83 G HA2 -0.267 3.740 3.960 0.078 0.000 0.553 83 G HA3 -0.267 3.740 3.960 0.078 0.000 0.553 83 G C -0.513 174.336 174.900 -0.084 0.000 1.439 83 G CA -0.102 44.948 45.100 -0.083 0.000 0.879 83 G HN 0.284 nan 8.290 nan 0.000 0.545 84 M N 0.714 120.267 119.600 -0.077 0.000 2.518 84 M HA 0.529 5.055 4.480 0.078 0.000 0.300 84 M C 0.770 177.035 176.300 -0.058 0.000 1.175 84 M CA -0.393 54.852 55.300 -0.092 0.000 0.890 84 M CB 2.628 35.138 32.600 -0.151 0.000 1.710 84 M HN 1.077 nan 8.290 nan 0.000 0.453 85 T N -2.168 112.342 114.554 -0.074 0.000 2.824 85 T HA 0.317 4.713 4.350 0.078 0.000 0.277 85 T C 0.920 175.518 174.700 -0.170 0.000 0.975 85 T CA -0.662 61.395 62.100 -0.072 0.000 0.966 85 T CB 1.291 70.120 68.868 -0.066 0.000 1.054 85 T HN 0.835 nan 8.240 nan 0.000 0.533 86 K N 0.164 120.367 120.400 -0.328 0.000 2.063 86 K HA -0.128 4.239 4.320 0.078 0.000 0.208 86 K C 2.414 178.830 176.600 -0.306 0.000 1.048 86 K CA 1.430 57.370 56.287 -0.577 0.000 0.928 86 K CB -0.929 30.971 32.500 -1.000 0.000 0.713 86 K HN 0.705 nan 8.250 nan 0.000 0.442 87 A N 1.439 124.132 122.820 -0.212 0.000 1.902 87 A HA -0.191 4.176 4.320 0.078 0.000 0.217 87 A C 1.818 179.317 177.584 -0.143 0.000 1.181 87 A CA 1.768 53.717 52.037 -0.147 0.000 0.623 87 A CB -0.464 18.480 19.000 -0.094 0.000 0.818 87 A HN 0.526 nan 8.150 nan 0.000 0.443 88 E N -0.163 119.951 120.200 -0.143 0.000 2.106 88 E HA -0.112 4.285 4.350 0.078 0.000 0.192 88 E C 1.929 178.404 176.600 -0.208 0.000 0.984 88 E CA 0.951 57.260 56.400 -0.153 0.000 0.806 88 E CB -0.300 29.317 29.700 -0.140 0.000 0.750 88 E HN 0.626 nan 8.360 nan 0.000 0.458 89 L N 0.703 121.796 121.223 -0.216 0.000 2.046 89 L HA -0.182 4.205 4.340 0.078 0.000 0.208 89 L C 2.461 179.172 176.870 -0.265 0.000 1.077 89 L CA 1.002 55.669 54.840 -0.288 0.000 0.747 89 L CB -0.307 41.674 42.059 -0.130 0.000 0.896 89 L HN 0.128 nan 8.230 nan 0.000 0.432 90 I N -0.579 119.903 120.570 -0.146 0.000 2.226 90 I HA -0.292 3.925 4.170 0.078 0.000 0.245 90 I C 2.411 178.481 176.117 -0.078 0.000 1.100 90 I CA 1.248 62.490 61.300 -0.098 0.000 1.374 90 I CB -0.401 37.398 38.000 -0.335 0.000 1.057 90 I HN 0.353 nan 8.210 nan 0.000 0.413 91 N N 0.896 119.528 118.700 -0.113 0.000 2.083 91 N HA -0.139 4.648 4.740 0.078 0.000 0.190 91 N C 1.593 177.043 175.510 -0.099 0.000 1.047 91 N CA 1.526 54.530 53.050 -0.076 0.000 0.845 91 N CB -0.210 38.230 38.487 -0.078 0.000 1.025 91 N HN 0.425 nan 8.380 nan 0.000 0.428 92 N N 0.679 119.271 118.700 -0.179 0.000 2.166 92 N HA -0.076 4.711 4.740 0.078 0.000 0.186 92 N C 1.551 176.885 175.510 -0.294 0.000 1.019 92 N CA 0.696 53.611 53.050 -0.226 0.000 0.856 92 N CB 0.051 38.360 38.487 -0.297 0.000 0.993 92 N HN 0.209 nan 8.380 nan 0.000 0.426 93 L N -1.059 119.887 121.223 -0.462 0.000 2.529 93 L HA 0.201 4.588 4.340 0.078 0.000 0.223 93 L C 1.686 178.542 176.870 -0.023 0.000 1.113 93 L CA 0.284 54.778 54.840 -0.576 0.000 0.861 93 L CB 0.392 41.522 42.059 -1.549 0.000 1.012 93 L HN 0.260 nan 8.230 nan 0.000 0.461 94 G N -1.004 107.770 108.800 -0.043 0.000 3.355 94 G HA2 -0.115 3.892 3.960 0.078 0.000 0.198 94 G HA3 -0.115 3.892 3.960 0.078 0.000 0.198 94 G C 1.223 176.322 174.900 0.332 0.000 1.540 94 G CA 0.698 45.915 45.100 0.194 0.000 0.796 94 G HN 0.167 nan 8.290 nan 0.000 0.900 95 T N -0.256 114.450 114.554 0.254 0.000 3.067 95 T HA 0.355 4.752 4.350 0.078 0.000 0.261 95 T C 0.895 175.688 174.700 0.156 0.000 1.110 95 T CA 0.210 62.455 62.100 0.242 0.000 1.113 95 T CB 0.145 69.140 68.868 0.212 0.000 0.917 95 T HN 0.068 nan 8.240 nan 0.000 0.499 96 I N 1.814 122.453 120.570 0.116 0.000 2.336 96 I HA 0.480 4.697 4.170 0.078 0.000 0.292 96 I C 1.865 178.035 176.117 0.090 0.000 0.991 96 I CA -0.665 60.683 61.300 0.081 0.000 1.227 96 I CB 0.800 38.824 38.000 0.040 0.000 1.366 96 I HN 0.175 nan 8.210 nan 0.000 0.466 97 A N 6.425 129.291 122.820 0.077 0.000 1.883 97 A HA -0.282 4.085 4.320 0.078 0.000 0.232 97 A C 0.841 178.462 177.584 0.061 0.000 1.671 97 A CA 1.945 54.022 52.037 0.066 0.000 0.748 97 A CB -0.537 18.494 19.000 0.050 0.000 0.850 97 A HN 0.809 nan 8.150 nan 0.000 0.488 98 K N -2.730 117.704 120.400 0.056 0.000 4.685 98 K HA -0.081 4.286 4.320 0.078 0.000 0.926 98 K C 0.817 177.455 176.600 0.063 0.000 1.632 98 K CA 0.673 56.996 56.287 0.062 0.000 1.408 98 K CB -1.436 31.112 32.500 0.081 0.000 2.811 98 K HN 0.701 nan 8.250 nan 0.000 0.212 99 S N 0.639 116.375 115.700 0.061 0.000 2.412 99 S HA -0.300 4.217 4.470 0.078 0.000 0.246 99 S C 1.895 176.562 174.600 0.111 0.000 1.073 99 S CA 1.522 59.764 58.200 0.071 0.000 1.186 99 S CB -0.513 62.723 63.200 0.059 0.000 1.084 99 S HN 0.865 nan 8.310 nan 0.000 0.434 100 G N 0.476 109.369 108.800 0.156 0.000 2.920 100 G HA2 0.146 4.153 3.960 0.078 0.000 0.208 100 G HA3 0.146 4.153 3.960 0.078 0.000 0.208 100 G C 1.118 176.131 174.900 0.188 0.000 1.159 100 G CA 0.766 46.031 45.100 0.276 0.000 0.784 100 G HN 0.536 nan 8.290 nan 0.000 0.535 101 T N 0.820 115.434 114.554 0.100 0.000 2.635 101 T HA -0.178 4.219 4.350 0.078 0.000 0.267 101 T C 2.277 176.988 174.700 0.018 0.000 1.040 101 T CA 1.796 63.919 62.100 0.039 0.000 1.156 101 T CB -0.059 68.800 68.868 -0.014 0.000 0.863 101 T HN 0.456 nan 8.240 nan 0.000 0.430 102 K N 1.131 121.540 120.400 0.015 0.000 2.116 102 K HA 0.233 4.600 4.320 0.078 0.000 0.203 102 K C 2.342 178.922 176.600 -0.034 0.000 1.052 102 K CA 1.023 57.300 56.287 -0.017 0.000 0.952 102 K CB -0.463 32.035 32.500 -0.002 0.000 0.729 102 K HN 0.221 nan 8.250 nan 0.000 0.446 103 A N 0.336 123.173 122.820 0.027 0.000 1.902 103 A HA -0.128 4.239 4.320 0.078 0.000 0.217 103 A C 2.073 179.522 177.584 -0.226 0.000 1.181 103 A CA 1.441 53.509 52.037 0.051 0.000 0.623 103 A CB -0.869 18.306 19.000 0.291 0.000 0.818 103 A HN 0.515 nan 8.150 nan 0.000 0.443 104 F N 0.087 119.628 119.950 -0.680 0.000 2.146 104 F HA -0.087 4.473 4.527 0.054 0.000 0.298 104 F C 2.235 177.684 175.800 -0.584 0.000 1.096 104 F CA 1.740 58.995 58.000 -1.241 0.000 1.275 104 F CB -0.331 38.091 39.000 -0.962 0.000 1.008 104 F HN 0.140 nan 8.300 nan 0.000 0.480 105 M N -0.135 119.194 119.600 -0.452 0.000 2.159 105 M HA -0.206 4.321 4.480 0.078 0.000 0.263 105 M C 2.052 178.136 176.300 -0.360 0.000 1.063 105 M CA 1.841 56.886 55.300 -0.425 0.000 1.110 105 M CB -0.464 32.009 32.600 -0.212 0.000 1.374 105 M HN 0.171 nan 8.290 nan 0.000 0.411 106 E N 0.219 120.260 120.200 -0.264 0.000 2.072 106 E HA -0.132 4.264 4.350 0.078 0.000 0.191 106 E C 2.047 178.526 176.600 -0.201 0.000 0.985 106 E CA 1.264 57.559 56.400 -0.176 0.000 0.801 106 E CB -0.108 29.536 29.700 -0.094 0.000 0.750 106 E HN 0.489 nan 8.360 nan 0.000 0.452 107 A N 0.975 123.631 122.820 -0.274 0.000 1.902 107 A HA -0.164 4.203 4.320 0.078 0.000 0.217 107 A C 2.163 179.572 177.584 -0.291 0.000 1.181 107 A CA 0.973 52.882 52.037 -0.213 0.000 0.623 107 A CB -0.643 18.252 19.000 -0.176 0.000 0.818 107 A HN 0.163 nan 8.150 nan 0.000 0.443 108 L N -0.855 120.046 121.223 -0.537 0.000 1.989 108 L HA -0.197 4.190 4.340 0.078 0.000 0.211 108 L C 2.905 179.613 176.870 -0.271 0.000 1.071 108 L CA 1.713 56.258 54.840 -0.492 0.000 0.749 108 L CB -0.456 41.181 42.059 -0.702 0.000 0.890 108 L HN 0.405 nan 8.230 nan 0.000 0.431 109 S N -0.801 114.754 115.700 -0.243 0.000 2.402 109 S HA -0.192 4.325 4.470 0.078 0.000 0.233 109 S C 1.879 176.417 174.600 -0.104 0.000 1.030 109 S CA 1.224 59.334 58.200 -0.150 0.000 1.003 109 S CB -0.135 62.987 63.200 -0.131 0.000 0.813 109 S HN 0.512 nan 8.310 nan 0.000 0.477 110 A N -0.456 122.303 122.820 -0.102 0.000 2.167 110 A HA 0.425 4.792 4.320 0.078 0.000 0.214 110 A C 1.626 179.184 177.584 -0.043 0.000 1.151 110 A CA 1.224 53.226 52.037 -0.058 0.000 0.735 110 A CB -0.516 18.460 19.000 -0.040 0.000 0.802 110 A HN 0.972 nan 8.150 nan 0.000 0.467 111 G N -2.644 106.120 108.800 -0.060 0.000 2.227 111 G HA2 0.226 4.233 3.960 0.078 0.000 0.168 111 G HA3 0.226 4.233 3.960 0.078 0.000 0.168 111 G C 0.439 175.326 174.900 -0.021 0.000 1.006 111 G CA 0.064 45.145 45.100 -0.032 0.000 0.684 111 G HN 1.409 nan 8.290 nan 0.000 0.489 112 A N 0.272 123.065 122.820 -0.044 0.000 2.492 112 A HA 0.431 4.798 4.320 0.078 0.000 0.236 112 A C 0.398 177.978 177.584 -0.006 0.000 1.078 112 A CA 0.813 52.847 52.037 -0.005 0.000 0.773 112 A CB 0.226 19.219 19.000 -0.011 0.000 1.023 112 A HN 0.371 nan 8.150 nan 0.000 0.504 113 D N 1.261 121.699 120.400 0.064 0.000 2.264 113 D HA 0.227 4.914 4.640 0.078 0.000 0.250 113 D C 1.323 177.647 176.300 0.040 0.000 1.113 113 D CA -0.327 53.718 54.000 0.074 0.000 0.871 113 D CB 1.274 42.156 40.800 0.137 0.000 1.167 113 D HN 0.184 nan 8.370 nan 0.000 0.447 114 V N 3.555 123.360 119.914 -0.182 0.000 2.439 114 V HA -0.317 3.850 4.120 0.078 0.000 0.253 114 V C 2.501 178.599 176.094 0.007 0.000 1.074 114 V CA 2.238 64.422 62.300 -0.194 0.000 1.076 114 V CB -0.949 30.341 31.823 -0.888 0.000 0.664 114 V HN 0.716 nan 8.190 nan 0.000 0.461 115 S N -0.925 114.773 115.700 -0.004 0.000 2.500 115 S HA -0.141 4.376 4.470 0.078 0.000 0.239 115 S C 1.744 176.391 174.600 0.077 0.000 0.989 115 S CA 1.375 59.604 58.200 0.049 0.000 0.951 115 S CB -0.538 62.711 63.200 0.081 0.000 0.759 115 S HN 0.594 nan 8.310 nan 0.000 0.523 116 M N 0.378 120.090 119.600 0.187 0.000 2.562 116 M HA 0.197 4.724 4.480 0.078 0.000 0.257 116 M C 1.885 178.307 176.300 0.204 0.000 1.099 116 M CA 0.389 55.843 55.300 0.257 0.000 1.099 116 M CB -0.387 32.476 32.600 0.438 0.000 1.427 116 M HN 0.446 nan 8.290 nan 0.000 0.489 117 I N 0.410 120.919 120.570 -0.102 0.000 2.181 117 I HA -0.313 3.904 4.170 0.078 0.000 0.247 117 I C 2.070 177.994 176.117 -0.321 0.000 1.081 117 I CA 1.971 62.761 61.300 -0.851 0.000 1.340 117 I CB -0.290 37.276 38.000 -0.723 0.000 1.036 117 I HN 0.331 nan 8.210 nan 0.000 0.417 118 G N -0.887 107.834 108.800 -0.132 0.000 2.448 118 G HA2 -0.256 3.751 3.960 0.078 0.000 0.219 118 G HA3 -0.256 3.751 3.960 0.078 0.000 0.219 118 G C 1.497 176.368 174.900 -0.048 0.000 1.127 118 G CA 0.517 45.575 45.100 -0.070 0.000 0.766 118 G HN 0.520 nan 8.290 nan 0.000 0.552 119 Q N -1.090 118.688 119.800 -0.037 0.000 2.435 119 Q HA 0.136 4.523 4.340 0.078 0.000 0.207 119 Q C 1.211 177.065 176.000 -0.243 0.000 0.956 119 Q CA 0.301 56.025 55.803 -0.131 0.000 0.917 119 Q CB -0.004 28.637 28.738 -0.163 0.000 0.997 119 Q HN 0.596 nan 8.270 nan 0.000 0.497 120 F N -1.182 118.709 119.950 -0.099 0.000 2.727 120 F HA 0.244 4.783 4.527 0.021 0.000 0.302 120 F C 1.405 177.165 175.800 -0.067 0.000 1.097 120 F CA 0.457 58.419 58.000 -0.064 0.000 1.330 120 F CB 0.895 39.857 39.000 -0.062 0.000 1.084 120 F HN 0.073 nan 8.300 nan 0.000 0.578 121 G N 0.716 109.543 108.800 0.045 0.000 2.143 121 G HA2 -0.264 3.743 3.960 0.078 0.000 0.248 121 G HA3 -0.264 3.743 3.960 0.078 0.000 0.248 121 G C 0.462 175.396 174.900 0.058 0.000 0.991 121 G CA 0.482 45.599 45.100 0.028 0.000 0.689 121 G HN 0.633 nan 8.290 nan 0.000 0.522 122 V N -2.876 117.067 119.914 0.048 0.000 2.909 122 V HA 0.717 4.884 4.120 0.078 0.000 0.362 122 V C 1.744 177.912 176.094 0.125 0.000 1.356 122 V CA 0.874 63.268 62.300 0.157 0.000 1.195 122 V CB 0.059 31.982 31.823 0.166 0.000 1.256 122 V HN 0.808 nan 8.190 nan 0.000 0.567 123 G N 0.837 109.652 108.800 0.025 0.000 2.450 123 G HA2 -0.283 3.724 3.960 0.078 0.000 0.220 123 G HA3 -0.283 3.724 3.960 0.078 0.000 0.220 123 G C 1.108 176.029 174.900 0.035 0.000 1.130 123 G CA 1.276 46.373 45.100 -0.006 0.000 0.760 123 G HN 0.661 nan 8.290 nan 0.000 0.557 124 F N 1.086 120.954 119.950 -0.137 0.000 2.115 124 F HA -0.196 4.374 4.527 0.072 0.000 0.300 124 F C 2.199 177.840 175.800 -0.264 0.000 1.092 124 F CA 1.280 59.118 58.000 -0.269 0.000 1.245 124 F CB -0.315 38.399 39.000 -0.477 0.000 0.995 124 F HN 0.220 nan 8.300 nan 0.000 0.481 125 Y N 0.657 120.925 120.300 -0.053 0.000 2.574 125 Y HA -0.112 4.487 4.550 0.081 0.000 0.294 125 Y C 2.795 178.692 175.900 -0.004 0.000 1.142 125 Y CA 0.961 59.036 58.100 -0.042 0.000 1.314 125 Y CB -1.152 37.383 38.460 0.124 0.000 0.991 125 Y HN 0.269 nan 8.280 nan 0.000 0.555 126 S N 0.320 116.040 115.700 0.034 0.000 2.507 126 S HA -0.153 4.364 4.470 0.078 0.000 0.235 126 S C 1.826 176.422 174.600 -0.007 0.000 0.988 126 S CA 0.968 59.199 58.200 0.053 0.000 0.944 126 S CB -0.984 62.242 63.200 0.045 0.000 0.762 126 S HN 0.553 nan 8.310 nan 0.000 0.526 127 L N -2.004 119.094 121.223 -0.208 0.000 2.265 127 L HA 0.279 4.666 4.340 0.078 0.000 0.215 127 L C 1.717 178.308 176.870 -0.466 0.000 1.117 127 L CA 1.349 55.958 54.840 -0.384 0.000 0.782 127 L CB -1.371 40.324 42.059 -0.606 0.000 0.914 127 L HN 0.124 nan 8.230 nan 0.000 0.441 128 F N -0.144 119.713 119.950 -0.155 0.000 2.771 128 F HA 0.108 4.680 4.527 0.075 0.000 0.299 128 F C 1.936 177.692 175.800 -0.073 0.000 1.177 128 F CA 0.548 58.492 58.000 -0.095 0.000 1.450 128 F CB -0.492 38.483 39.000 -0.042 0.000 1.114 128 F HN 0.090 nan 8.300 nan 0.000 0.587 129 L N -0.602 120.639 121.223 0.029 0.000 2.156 129 L HA -0.101 4.285 4.340 0.078 0.000 0.208 129 L C 2.006 178.852 176.870 -0.039 0.000 1.095 129 L CA 0.980 55.848 54.840 0.046 0.000 0.770 129 L CB -0.177 41.940 42.059 0.095 0.000 0.914 129 L HN 0.162 nan 8.230 nan 0.000 0.439 130 V N -5.393 114.373 119.914 -0.247 0.000 3.556 130 V HA 0.540 4.707 4.120 0.078 0.000 0.287 130 V C 0.460 176.426 176.094 -0.213 0.000 1.422 130 V CA 0.007 62.140 62.300 -0.279 0.000 1.038 130 V CB 0.099 31.523 31.823 -0.666 0.000 0.850 130 V HN 0.096 nan 8.190 nan 0.000 0.437 131 A N 1.361 124.059 122.820 -0.204 0.000 2.414 131 A HA 0.742 5.109 4.320 0.078 0.000 0.306 131 A C -0.080 177.531 177.584 0.045 0.000 1.054 131 A CA 0.172 52.149 52.037 -0.100 0.000 0.724 131 A CB 1.647 20.532 19.000 -0.191 0.000 1.267 131 A HN 0.355 nan 8.150 nan 0.000 0.418 132 D N 0.274 120.747 120.400 0.121 0.000 2.369 132 D HA 0.190 4.877 4.640 0.078 0.000 0.211 132 D C 0.488 176.930 176.300 0.237 0.000 1.077 132 D CA 0.173 54.296 54.000 0.206 0.000 0.842 132 D CB 0.322 41.197 40.800 0.124 0.000 0.947 132 D HN 0.474 nan 8.370 nan 0.000 0.509 133 R N -0.290 120.319 120.500 0.182 0.000 2.604 133 R HA 0.621 5.008 4.340 0.078 0.000 0.270 133 R C -2.337 174.088 176.300 0.207 0.000 1.052 133 R CA -0.911 55.272 56.100 0.138 0.000 0.902 133 R CB 2.462 32.687 30.300 -0.125 0.000 1.233 133 R HN -0.040 nan 8.270 nan 0.000 0.455 134 V N 2.953 123.001 119.914 0.223 0.000 3.012 134 V HA 0.477 4.644 4.120 0.078 0.000 0.307 134 V C -1.708 174.626 176.094 0.400 0.000 1.166 134 V CA -0.438 62.047 62.300 0.307 0.000 0.974 134 V CB 2.520 34.403 31.823 0.100 0.000 1.040 134 V HN 0.881 nan 8.190 nan 0.000 0.428 135 Q N 3.296 123.366 119.800 0.450 0.000 2.321 135 Q HA 0.641 5.028 4.340 0.078 0.000 0.270 135 Q C -1.584 174.650 176.000 0.390 0.000 1.032 135 Q CA -0.605 55.455 55.803 0.427 0.000 0.784 135 Q CB 2.518 31.502 28.738 0.410 0.000 1.264 135 Q HN 0.644 nan 8.270 nan 0.000 0.448 136 V N 5.184 125.382 119.914 0.473 0.000 2.311 136 V HA 0.380 4.547 4.120 0.078 0.000 0.275 136 V C -0.381 175.855 176.094 0.237 0.000 1.022 136 V CA -0.426 62.050 62.300 0.293 0.000 0.830 136 V CB 0.777 32.692 31.823 0.153 0.000 1.012 136 V HN 0.641 nan 8.190 nan 0.000 0.452 137 I N 4.101 124.770 120.570 0.165 0.000 2.315 137 I HA 0.488 4.705 4.170 0.078 0.000 0.291 137 I C 0.395 176.565 176.117 0.088 0.000 1.006 137 I CA 0.515 61.900 61.300 0.141 0.000 1.265 137 I CB 1.529 39.600 38.000 0.119 0.000 1.387 137 I HN 0.555 nan 8.210 nan 0.000 0.475 138 S N 4.966 120.723 115.700 0.096 0.000 2.570 138 S HA 0.746 5.263 4.470 0.078 0.000 0.286 138 S C -1.008 173.635 174.600 0.071 0.000 1.099 138 S CA -0.691 57.539 58.200 0.050 0.000 0.913 138 S CB 1.415 64.619 63.200 0.005 0.000 1.085 138 S HN 0.496 nan 8.310 nan 0.000 0.480 139 K N 1.751 122.171 120.400 0.034 0.000 2.687 139 K HA 0.480 4.847 4.320 0.078 0.000 0.249 139 K C -1.040 175.567 176.600 0.011 0.000 0.994 139 K CA -0.271 56.041 56.287 0.041 0.000 0.913 139 K CB 1.458 33.977 32.500 0.032 0.000 1.202 139 K HN 0.485 nan 8.250 nan 0.000 0.460 140 S N 3.053 118.764 115.700 0.019 0.000 2.608 140 S HA 0.353 4.870 4.470 0.078 0.000 0.291 140 S C 0.512 175.117 174.600 0.009 0.000 1.146 140 S CA -0.530 57.669 58.200 -0.003 0.000 1.043 140 S CB 0.892 64.085 63.200 -0.012 0.000 1.037 140 S HN 0.596 nan 8.310 nan 0.000 0.520 141 N N 2.312 121.011 118.700 -0.002 0.000 2.272 141 N HA -0.079 4.707 4.740 0.078 0.000 0.185 141 N C 0.375 175.892 175.510 0.012 0.000 1.014 141 N CA 1.120 54.173 53.050 0.004 0.000 0.870 141 N CB -0.274 38.212 38.487 -0.002 0.000 0.975 141 N HN 0.642 nan 8.380 nan 0.000 0.433 142 D N -0.221 120.185 120.400 0.011 0.000 2.328 142 D HA 0.055 4.742 4.640 0.078 0.000 0.226 142 D C 0.030 176.349 176.300 0.033 0.000 1.066 142 D CA 0.538 54.547 54.000 0.015 0.000 0.861 142 D CB 0.392 41.194 40.800 0.004 0.000 0.912 142 D HN 0.192 nan 8.370 nan 0.000 0.521 143 D N -0.798 119.634 120.400 0.053 0.000 2.838 143 D HA 0.125 4.812 4.640 0.078 0.000 0.334 143 D C -0.505 175.868 176.300 0.122 0.000 1.315 143 D CA -0.431 53.629 54.000 0.101 0.000 0.917 143 D CB 1.259 42.129 40.800 0.117 0.000 1.435 143 D HN -0.347 nan 8.370 nan 0.000 0.517 144 E N 0.212 120.528 120.200 0.193 0.000 2.359 144 E HA 0.210 4.607 4.350 0.078 0.000 0.255 144 E C -0.325 176.347 176.600 0.120 0.000 1.191 144 E CA -0.428 56.029 56.400 0.095 0.000 0.952 144 E CB 0.401 30.089 29.700 -0.020 0.000 1.152 144 E HN 0.306 nan 8.360 nan 0.000 0.496 145 Q N 0.294 120.086 119.800 -0.013 0.000 2.267 145 Q HA 0.247 4.634 4.340 0.078 0.000 0.255 145 Q C -1.478 174.478 176.000 -0.072 0.000 0.923 145 Q CA -0.016 55.801 55.803 0.023 0.000 0.925 145 Q CB 0.418 29.156 28.738 0.000 0.000 1.195 145 Q HN 0.346 nan 8.270 nan 0.000 0.417 146 Y N 2.331 122.668 120.300 0.062 0.000 2.545 146 Y HA 0.498 5.097 4.550 0.081 0.000 0.348 146 Y C -0.646 175.327 175.900 0.121 0.000 1.002 146 Y CA -0.863 57.291 58.100 0.090 0.000 1.039 146 Y CB 1.655 40.172 38.460 0.095 0.000 1.271 146 Y HN 0.488 nan 8.280 nan 0.000 0.467 147 I N 1.752 122.515 120.570 0.322 0.000 2.362 147 I HA 0.200 4.417 4.170 0.078 0.000 0.289 147 I C -1.251 175.084 176.117 0.364 0.000 0.994 147 I CA -0.430 61.044 61.300 0.290 0.000 1.158 147 I CB 1.096 39.221 38.000 0.208 0.000 1.315 147 I HN 0.563 nan 8.210 nan 0.000 0.451 148 W N 7.710 129.112 121.300 0.169 0.000 2.429 148 W HA 0.553 5.260 4.660 0.078 0.000 0.314 148 W C -0.538 176.105 176.519 0.205 0.000 1.062 148 W CA -0.301 57.151 57.345 0.178 0.000 1.211 148 W CB 1.027 30.530 29.460 0.073 0.000 1.305 148 W HN 0.457 nan 8.180 nan 0.000 0.476 149 E N 4.399 124.458 120.200 -0.236 0.000 2.317 149 E HA 0.577 4.974 4.350 0.078 0.000 0.270 149 E C -1.487 174.816 176.600 -0.495 0.000 0.885 149 E CA -0.689 55.586 56.400 -0.208 0.000 0.760 149 E CB 2.148 31.833 29.700 -0.025 0.000 1.227 149 E HN 0.322 nan 8.360 nan 0.000 0.434 150 S N 2.063 117.634 115.700 -0.214 0.000 2.565 150 S HA 0.363 4.880 4.470 0.078 0.000 0.269 150 S C -1.438 173.309 174.600 0.244 0.000 1.153 150 S CA -0.688 57.529 58.200 0.027 0.000 0.835 150 S CB 0.912 64.210 63.200 0.164 0.000 1.122 150 S HN 0.644 nan 8.310 nan 0.000 0.462 151 N N 1.616 120.459 118.700 0.239 0.000 2.377 151 N HA 0.398 5.185 4.740 0.078 0.000 0.259 151 N C 0.437 176.011 175.510 0.108 0.000 1.332 151 N CA 0.280 53.463 53.050 0.222 0.000 0.877 151 N CB 0.311 38.850 38.487 0.087 0.000 1.299 151 N HN 1.505 nan 8.380 nan 0.000 0.501 152 A N -1.551 121.250 122.820 -0.032 0.000 3.383 152 A HA -0.092 4.275 4.320 0.078 0.000 0.264 152 A C 1.003 178.485 177.584 -0.170 0.000 1.154 152 A CA 0.931 52.714 52.037 -0.423 0.000 1.179 152 A CB -2.222 16.417 19.000 -0.602 0.000 1.133 152 A HN 0.825 nan 8.150 nan 0.000 0.933 153 G N -1.605 107.211 108.800 0.026 0.000 2.683 153 G HA2 0.494 4.501 3.960 0.078 0.000 0.260 153 G HA3 0.494 4.501 3.960 0.078 0.000 0.260 153 G C 1.192 176.201 174.900 0.181 0.000 1.238 153 G CA 0.081 45.225 45.100 0.074 0.000 0.934 153 G HN 1.506 nan 8.290 nan 0.000 0.534 154 G N -1.203 107.699 108.800 0.169 0.000 2.776 154 G HA2 0.315 4.322 3.960 0.078 0.000 0.209 154 G HA3 0.315 4.322 3.960 0.078 0.000 0.209 154 G C 0.743 175.882 174.900 0.398 0.000 1.145 154 G CA 1.200 46.450 45.100 0.250 0.000 0.791 154 G HN 1.147 nan 8.290 nan 0.000 0.530 155 S N -0.713 115.201 115.700 0.358 0.000 2.588 155 S HA 0.800 5.317 4.470 0.078 0.000 0.275 155 S C -0.828 173.860 174.600 0.146 0.000 1.130 155 S CA -1.093 57.208 58.200 0.169 0.000 0.855 155 S CB 2.046 65.241 63.200 -0.009 0.000 1.116 155 S HN 0.542 nan 8.310 nan 0.000 0.472 156 F N -0.721 119.074 119.950 -0.259 0.000 2.640 156 F HA 0.934 5.508 4.527 0.079 0.000 0.324 156 F C -0.358 175.309 175.800 -0.222 0.000 1.077 156 F CA -0.515 57.250 58.000 -0.391 0.000 0.965 156 F CB 1.314 39.793 39.000 -0.867 0.000 1.351 156 F HN 0.857 nan 8.300 nan 0.000 0.487 157 T N -0.802 113.693 114.554 -0.100 0.000 2.906 157 T HA 0.804 5.201 4.350 0.078 0.000 0.295 157 T C -1.672 173.104 174.700 0.128 0.000 1.075 157 T CA -0.771 61.325 62.100 -0.007 0.000 1.005 157 T CB 1.608 70.460 68.868 -0.028 0.000 1.136 157 T HN 0.787 nan 8.240 nan 0.000 0.498 158 V N 2.069 122.145 119.914 0.271 0.000 2.577 158 V HA 0.687 4.854 4.120 0.078 0.000 0.303 158 V C -0.382 175.904 176.094 0.320 0.000 1.042 158 V CA -0.600 61.900 62.300 0.334 0.000 0.872 158 V CB 2.040 34.073 31.823 0.350 0.000 0.998 158 V HN 1.217 nan 8.190 nan 0.000 0.423 159 T N 4.930 119.678 114.554 0.323 0.000 2.893 159 T HA 0.529 4.926 4.350 0.078 0.000 0.293 159 T C -0.621 174.207 174.700 0.212 0.000 1.027 159 T CA -0.502 61.745 62.100 0.244 0.000 0.988 159 T CB 1.888 70.834 68.868 0.130 0.000 1.043 159 T HN 0.514 nan 8.240 nan 0.000 0.461 160 L N 2.800 124.028 121.223 0.009 0.000 2.490 160 L HA 0.259 4.646 4.340 0.078 0.000 0.274 160 L C 0.157 176.896 176.870 -0.218 0.000 1.201 160 L CA 0.124 54.672 54.840 -0.486 0.000 0.869 160 L CB 0.290 42.100 42.059 -0.415 0.000 1.123 160 L HN 0.531 nan 8.230 nan 0.000 0.484 161 D N 4.292 124.553 120.400 -0.232 0.000 2.336 161 D HA 0.111 4.798 4.640 0.078 0.000 0.249 161 D C -0.126 176.133 176.300 -0.067 0.000 1.213 161 D CA 0.320 54.273 54.000 -0.078 0.000 0.870 161 D CB 0.614 41.398 40.800 -0.026 0.000 1.076 161 D HN 0.697 nan 8.370 nan 0.000 0.483 162 E N 2.193 122.374 120.200 -0.032 0.000 2.876 162 E HA 0.069 4.465 4.350 0.078 0.000 0.208 162 E C 0.890 177.490 176.600 0.001 0.000 0.981 162 E CA -0.004 56.383 56.400 -0.021 0.000 1.174 162 E CB 0.972 30.658 29.700 -0.024 0.000 1.047 162 E HN 0.395 nan 8.360 nan 0.000 0.477 163 V N -3.469 116.453 119.914 0.013 0.000 3.426 163 V HA 0.325 4.492 4.120 0.078 0.000 0.271 163 V C 0.368 176.482 176.094 0.034 0.000 1.530 163 V CA -0.421 61.895 62.300 0.026 0.000 1.021 163 V CB 0.325 32.171 31.823 0.038 0.000 0.824 163 V HN -0.006 nan 8.190 nan 0.000 0.432 164 N N 2.238 120.959 118.700 0.036 0.000 2.485 164 N HA 0.347 5.134 4.740 0.078 0.000 0.280 164 N C -0.428 175.101 175.510 0.031 0.000 1.205 164 N CA -0.312 52.762 53.050 0.041 0.000 0.959 164 N CB 1.376 39.896 38.487 0.055 0.000 1.206 164 N HN 0.705 nan 8.380 nan 0.000 0.545 165 E N 0.463 120.682 120.200 0.032 0.000 2.418 165 E HA 0.080 4.477 4.350 0.078 0.000 0.261 165 E C -0.422 176.197 176.600 0.030 0.000 1.070 165 E CA -0.251 56.166 56.400 0.028 0.000 0.931 165 E CB 0.622 30.340 29.700 0.029 0.000 0.954 165 E HN 0.148 nan 8.360 nan 0.000 0.439 166 R N 2.315 122.831 120.500 0.026 0.000 2.389 166 R HA 0.266 4.653 4.340 0.078 0.000 0.295 166 R C 0.154 176.476 176.300 0.037 0.000 1.075 166 R CA -0.390 55.726 56.100 0.026 0.000 1.005 166 R CB 0.027 30.339 30.300 0.020 0.000 0.987 166 R HN 0.677 nan 8.270 nan 0.000 0.452 167 I N -1.070 119.523 120.570 0.039 0.000 2.354 167 I HA 0.368 4.585 4.170 0.078 0.000 0.292 167 I C 1.117 177.257 176.117 0.037 0.000 0.989 167 I CA -0.649 60.680 61.300 0.049 0.000 1.188 167 I CB 1.898 39.925 38.000 0.046 0.000 1.342 167 I HN 0.548 nan 8.210 nan 0.000 0.457 168 G N 6.227 115.054 108.800 0.046 0.000 2.476 168 G HA2 -0.172 3.835 3.960 0.078 0.000 0.218 168 G HA3 -0.172 3.835 3.960 0.078 0.000 0.218 168 G C 0.795 175.702 174.900 0.012 0.000 1.164 168 G CA 0.567 45.686 45.100 0.032 0.000 0.768 168 G HN 0.795 nan 8.290 nan 0.000 0.560 169 R N -2.098 118.399 120.500 -0.005 0.000 2.644 169 R HA 0.506 4.893 4.340 0.078 0.000 0.257 169 R C -0.344 175.914 176.300 -0.070 0.000 1.082 169 R CA 0.246 56.327 56.100 -0.032 0.000 0.927 169 R CB 0.742 31.017 30.300 -0.042 0.000 1.258 169 R HN 0.881 nan 8.270 nan 0.000 0.459 170 G N 0.839 109.595 108.800 -0.073 0.000 2.298 170 G HA2 0.020 4.027 3.960 0.078 0.000 0.309 170 G HA3 0.020 4.027 3.960 0.078 0.000 0.309 170 G C -1.479 173.377 174.900 -0.072 0.000 1.279 170 G CA -0.367 44.668 45.100 -0.108 0.000 1.042 170 G HN 0.620 nan 8.290 nan 0.000 0.480 171 T N 0.059 114.565 114.554 -0.080 0.000 2.916 171 T HA 0.693 5.090 4.350 0.078 0.000 0.305 171 T C -0.523 174.166 174.700 -0.018 0.000 1.119 171 T CA -0.382 61.691 62.100 -0.046 0.000 1.008 171 T CB 1.769 70.591 68.868 -0.077 0.000 1.129 171 T HN 0.666 nan 8.240 nan 0.000 0.480 172 I N 2.345 122.927 120.570 0.020 0.000 2.465 172 I HA 0.415 4.632 4.170 0.078 0.000 0.291 172 I C -1.261 174.893 176.117 0.061 0.000 1.014 172 I CA -0.944 60.380 61.300 0.041 0.000 1.093 172 I CB 1.927 39.960 38.000 0.055 0.000 1.267 172 I HN 0.299 nan 8.210 nan 0.000 0.431 173 L N 6.686 127.944 121.223 0.059 0.000 2.277 173 L HA 0.392 4.779 4.340 0.078 0.000 0.284 173 L C 0.150 177.055 176.870 0.059 0.000 1.028 173 L CA -0.102 54.790 54.840 0.086 0.000 0.835 173 L CB 0.863 42.971 42.059 0.083 0.000 1.215 173 L HN 0.440 nan 8.230 nan 0.000 0.425 174 R N 3.874 124.420 120.500 0.076 0.000 2.235 174 R HA 0.418 4.804 4.340 0.078 0.000 0.338 174 R C -1.187 175.095 176.300 -0.030 0.000 1.087 174 R CA -0.739 55.349 56.100 -0.021 0.000 0.948 174 R CB 0.337 30.631 30.300 -0.011 0.000 1.099 174 R HN 0.355 nan 8.270 nan 0.000 0.483 175 L N 5.963 127.125 121.223 -0.102 0.000 2.265 175 L HA 0.309 4.696 4.340 0.078 0.000 0.288 175 L C -0.693 176.090 176.870 -0.143 0.000 1.058 175 L CA -0.048 54.747 54.840 -0.076 0.000 0.809 175 L CB 0.841 42.828 42.059 -0.119 0.000 1.179 175 L HN 0.526 nan 8.230 nan 0.000 0.429 176 F N 4.682 124.610 119.950 -0.038 0.000 2.406 176 F HA 0.318 4.891 4.527 0.077 0.000 0.358 176 F C 0.517 176.300 175.800 -0.028 0.000 1.161 176 F CA -0.525 57.470 58.000 -0.010 0.000 1.185 176 F CB -0.050 38.959 39.000 0.015 0.000 1.421 176 F HN 0.228 nan 8.300 nan 0.000 0.576 177 L N 3.368 124.630 121.223 0.066 0.000 2.506 177 L HA 0.025 4.412 4.340 0.078 0.000 0.281 177 L C 0.793 177.704 176.870 0.069 0.000 1.228 177 L CA 0.030 54.891 54.840 0.034 0.000 0.850 177 L CB 0.259 42.339 42.059 0.036 0.000 1.110 177 L HN 0.495 nan 8.230 nan 0.000 0.496 178 K N 1.328 121.758 120.400 0.050 0.000 2.219 178 K HA -0.002 4.365 4.320 0.078 0.000 0.258 178 K C 0.551 177.185 176.600 0.057 0.000 1.008 178 K CA -0.636 55.686 56.287 0.058 0.000 0.928 178 K CB 0.606 33.137 32.500 0.052 0.000 0.983 178 K HN 0.477 nan 8.250 nan 0.000 0.484 179 D N 1.504 121.934 120.400 0.051 0.000 2.265 179 D HA -0.154 4.533 4.640 0.078 0.000 0.208 179 D C 0.884 177.205 176.300 0.035 0.000 0.977 179 D CA 1.342 55.367 54.000 0.042 0.000 0.871 179 D CB 0.024 40.846 40.800 0.037 0.000 0.925 179 D HN 0.560 nan 8.370 nan 0.000 0.485 180 D N -0.873 119.550 120.400 0.039 0.000 2.363 180 D HA -0.042 4.645 4.640 0.078 0.000 0.214 180 D C 0.734 177.059 176.300 0.041 0.000 1.093 180 D CA 0.146 54.166 54.000 0.033 0.000 0.837 180 D CB 0.010 40.831 40.800 0.034 0.000 0.948 180 D HN 0.010 nan 8.370 nan 0.000 0.507 181 Q N 0.367 120.205 119.800 0.062 0.000 2.141 181 Q HA 0.281 4.668 4.340 0.078 0.000 0.248 181 Q C 1.367 177.428 176.000 0.103 0.000 0.834 181 Q CA -0.110 55.761 55.803 0.114 0.000 1.096 181 Q CB 1.033 29.882 28.738 0.185 0.000 1.189 181 Q HN 0.345 nan 8.270 nan 0.000 0.471 182 L N 0.907 122.149 121.223 0.032 0.000 2.622 182 L HA -0.100 4.287 4.340 0.078 0.000 0.233 182 L C 2.143 178.994 176.870 -0.033 0.000 1.156 182 L CA 0.730 55.583 54.840 0.022 0.000 0.866 182 L CB -0.188 41.879 42.059 0.015 0.000 0.980 182 L HN 0.327 nan 8.230 nan 0.000 0.448 183 E N -0.459 119.651 120.200 -0.150 0.000 2.268 183 E HA -0.229 4.168 4.350 0.078 0.000 0.195 183 E C 1.309 177.737 176.600 -0.287 0.000 0.995 183 E CA 1.025 57.268 56.400 -0.262 0.000 0.836 183 E CB -0.299 29.163 29.700 -0.398 0.000 0.763 183 E HN 0.462 nan 8.360 nan 0.000 0.491 184 Y N 0.943 121.287 120.300 0.074 0.000 2.632 184 Y HA 0.117 4.716 4.550 0.081 0.000 0.301 184 Y C 1.738 177.684 175.900 0.077 0.000 1.172 184 Y CA 0.390 58.557 58.100 0.111 0.000 1.328 184 Y CB 0.011 38.590 38.460 0.199 0.000 1.016 184 Y HN 0.066 nan 8.280 nan 0.000 0.529 185 L N -0.542 120.749 121.223 0.113 0.000 2.477 185 L HA 0.055 4.442 4.340 0.078 0.000 0.220 185 L C 0.326 177.222 176.870 0.044 0.000 1.106 185 L CA 0.335 55.219 54.840 0.074 0.000 0.851 185 L CB -0.035 42.049 42.059 0.042 0.000 0.994 185 L HN 0.102 nan 8.230 nan 0.000 0.462 186 E N 0.627 120.841 120.200 0.022 0.000 2.289 186 E HA -0.028 4.369 4.350 0.078 0.000 0.278 186 E C 0.548 177.160 176.600 0.020 0.000 1.032 186 E CA -0.156 56.248 56.400 0.006 0.000 0.854 186 E CB 1.350 31.037 29.700 -0.022 0.000 1.046 186 E HN 0.095 nan 8.360 nan 0.000 0.409 187 E N 3.380 123.589 120.200 0.016 0.000 2.118 187 E HA -0.320 4.077 4.350 0.078 0.000 0.195 187 E C 2.105 178.714 176.600 0.014 0.000 0.992 187 E CA 1.981 58.391 56.400 0.018 0.000 0.804 187 E CB 0.106 29.812 29.700 0.009 0.000 0.741 187 E HN 0.494 nan 8.360 nan 0.000 0.458 188 K N 1.277 121.680 120.400 0.004 0.000 1.985 188 K HA -0.171 4.196 4.320 0.078 0.000 0.210 188 K C 2.029 178.632 176.600 0.005 0.000 1.047 188 K CA 1.668 57.955 56.287 -0.000 0.000 0.932 188 K CB -0.905 31.590 32.500 -0.009 0.000 0.716 188 K HN 0.123 nan 8.250 nan 0.000 0.439 189 R N 0.697 121.196 120.500 -0.001 0.000 2.112 189 R HA -0.072 4.315 4.340 0.078 0.000 0.242 189 R C 2.279 178.619 176.300 0.068 0.000 1.137 189 R CA 2.177 58.280 56.100 0.005 0.000 0.944 189 R CB -0.789 29.473 30.300 -0.064 0.000 0.857 189 R HN 0.556 nan 8.270 nan 0.000 0.435 190 I N 0.656 121.280 120.570 0.088 0.000 2.118 190 I HA -0.345 3.872 4.170 0.078 0.000 0.241 190 I C 2.435 178.587 176.117 0.059 0.000 1.070 190 I CA 1.714 63.081 61.300 0.112 0.000 1.327 190 I CB -0.464 37.595 38.000 0.098 0.000 1.034 190 I HN 0.249 nan 8.210 nan 0.000 0.405 191 K N 0.818 121.238 120.400 0.034 0.000 2.044 191 K HA -0.262 4.105 4.320 0.078 0.000 0.210 191 K C 2.012 178.613 176.600 0.002 0.000 1.049 191 K CA 2.327 58.622 56.287 0.012 0.000 0.927 191 K CB -0.280 32.222 32.500 0.004 0.000 0.713 191 K HN 0.594 nan 8.250 nan 0.000 0.443 192 E N 0.318 120.521 120.200 0.006 0.000 2.107 192 E HA -0.106 4.291 4.350 0.078 0.000 0.191 192 E C 1.964 178.557 176.600 -0.011 0.000 0.982 192 E CA 0.917 57.312 56.400 -0.009 0.000 0.809 192 E CB -0.333 29.363 29.700 -0.006 0.000 0.756 192 E HN -0.074 nan 8.360 nan 0.000 0.459 193 V N 1.387 121.319 119.914 0.031 0.000 2.343 193 V HA -0.231 3.936 4.120 0.078 0.000 0.247 193 V C 2.383 178.483 176.094 0.010 0.000 1.051 193 V CA 1.678 64.008 62.300 0.050 0.000 1.036 193 V CB -0.371 31.521 31.823 0.116 0.000 0.654 193 V HN 0.300 nan 8.190 nan 0.000 0.451 194 I N -0.721 119.848 120.570 -0.003 0.000 2.394 194 I HA -0.221 3.996 4.170 0.078 0.000 0.251 194 I C 2.549 178.644 176.117 -0.037 0.000 1.136 194 I CA 1.454 62.744 61.300 -0.017 0.000 1.425 194 I CB -0.322 37.670 38.000 -0.012 0.000 1.079 194 I HN 0.212 nan 8.210 nan 0.000 0.425 195 K N 0.946 121.314 120.400 -0.052 0.000 2.057 195 K HA -0.183 4.184 4.320 0.078 0.000 0.206 195 K C 2.316 178.844 176.600 -0.119 0.000 1.050 195 K CA 1.477 57.716 56.287 -0.079 0.000 0.935 195 K CB -0.009 32.449 32.500 -0.070 0.000 0.715 195 K HN 0.394 nan 8.250 nan 0.000 0.439 196 R N -0.731 119.666 120.500 -0.171 0.000 2.073 196 R HA -0.056 4.331 4.340 0.078 0.000 0.229 196 R C 1.387 177.497 176.300 -0.318 0.000 1.120 196 R CA 1.268 57.191 56.100 -0.295 0.000 0.967 196 R CB -0.437 29.587 30.300 -0.459 0.000 0.862 196 R HN 0.263 nan 8.270 nan 0.000 0.436 197 H N -0.112 118.948 119.070 -0.018 0.000 2.586 197 H HA 0.335 4.939 4.556 0.081 0.000 0.273 197 H C -0.120 175.203 175.328 -0.010 0.000 0.997 197 H CA -0.025 56.018 56.048 -0.007 0.000 1.177 197 H CB 0.955 30.711 29.762 -0.011 0.000 1.471 197 H HN 0.117 nan 8.280 nan 0.000 0.538 198 S N 0.845 116.574 115.700 0.048 0.000 2.235 198 S HA 0.065 4.582 4.470 0.078 0.000 0.152 198 S C 1.112 175.682 174.600 -0.051 0.000 1.649 198 S CA -0.487 57.728 58.200 0.024 0.000 1.277 198 S CB 1.447 64.657 63.200 0.017 0.000 1.299 198 S HN 0.451 nan 8.310 nan 0.000 0.388 199 E N 1.155 121.283 120.200 -0.120 0.000 2.216 199 E HA 0.080 4.477 4.350 0.078 0.000 0.192 199 E C -0.624 175.675 176.600 -0.501 0.000 0.973 199 E CA 0.679 56.857 56.400 -0.370 0.000 0.851 199 E CB 0.232 29.572 29.700 -0.600 0.000 0.804 199 E HN 0.521 nan 8.360 nan 0.000 0.477 200 F N 1.596 121.544 119.950 -0.004 0.000 2.366 200 F HA 0.306 4.880 4.527 0.078 0.000 0.328 200 F C -0.684 175.104 175.800 -0.020 0.000 1.180 200 F CA -0.590 57.401 58.000 -0.016 0.000 1.232 200 F CB 1.261 40.252 39.000 -0.015 0.000 1.513 200 F HN -0.248 nan 8.300 nan 0.000 0.540 201 V N 1.480 121.441 119.914 0.079 0.000 2.417 201 V HA 0.452 4.618 4.120 0.078 0.000 0.291 201 V C 0.924 177.002 176.094 -0.027 0.000 1.024 201 V CA -0.472 61.860 62.300 0.053 0.000 0.861 201 V CB 1.473 33.335 31.823 0.065 0.000 0.985 201 V HN 0.633 nan 8.190 nan 0.000 0.436 202 A N 4.175 126.897 122.820 -0.163 0.000 2.119 202 A HA 0.065 4.432 4.320 0.078 0.000 0.217 202 A C 0.521 177.776 177.584 -0.548 0.000 1.153 202 A CA 1.135 52.921 52.037 -0.418 0.000 0.692 202 A CB -0.199 18.405 19.000 -0.661 0.000 0.799 202 A HN 0.712 nan 8.150 nan 0.000 0.458 203 Y N -0.435 119.886 120.300 0.035 0.000 2.487 203 Y HA 0.496 5.092 4.550 0.077 0.000 0.337 203 Y C -2.189 173.742 175.900 0.051 0.000 1.076 203 Y CA -3.270 54.855 58.100 0.042 0.000 1.115 203 Y CB 0.574 39.053 38.460 0.032 0.000 1.235 203 Y HN -0.026 nan 8.280 nan 0.000 0.468 204 P HA 0.185 nan 4.420 nan 0.000 0.271 204 P C -0.723 176.675 177.300 0.164 0.000 1.216 204 P CA 0.268 63.457 63.100 0.149 0.000 0.776 204 P CB 0.971 32.752 31.700 0.135 0.000 0.881 205 I N 3.027 123.660 120.570 0.105 0.000 2.359 205 I HA 0.194 4.411 4.170 0.078 0.000 0.284 205 I C 0.409 176.566 176.117 0.066 0.000 1.018 205 I CA -0.450 60.908 61.300 0.096 0.000 1.173 205 I CB 0.971 39.009 38.000 0.063 0.000 1.326 205 I HN 0.196 nan 8.210 nan 0.000 0.462 206 Q N 5.546 125.390 119.800 0.074 0.000 2.257 206 Q HA 0.536 4.923 4.340 0.078 0.000 0.255 206 Q C -0.999 175.015 176.000 0.024 0.000 0.920 206 Q CA -0.736 55.083 55.803 0.026 0.000 0.927 206 Q CB 2.581 31.305 28.738 -0.022 0.000 1.229 206 Q HN 0.420 nan 8.270 nan 0.000 0.433 207 L N 3.186 124.416 121.223 0.011 0.000 2.287 207 L HA 0.385 4.772 4.340 0.078 0.000 0.287 207 L C -1.251 175.620 176.870 0.001 0.000 1.022 207 L CA -0.561 54.287 54.840 0.013 0.000 0.814 207 L CB 1.602 43.669 42.059 0.014 0.000 1.217 207 L HN 0.441 nan 8.230 nan 0.000 0.420 208 V N 6.282 126.198 119.914 0.003 0.000 2.368 208 V HA 0.382 4.549 4.120 0.078 0.000 0.266 208 V C -0.168 175.926 176.094 -0.001 0.000 1.045 208 V CA -0.440 61.856 62.300 -0.007 0.000 0.899 208 V CB 1.331 33.149 31.823 -0.009 0.000 1.006 208 V HN 0.562 nan 8.190 nan 0.000 0.470 209 V N 5.205 125.117 119.914 -0.004 0.000 2.495 209 V HA 0.545 4.712 4.120 0.078 0.000 0.298 209 V C 0.200 176.291 176.094 -0.004 0.000 1.031 209 V CA -0.024 62.276 62.300 -0.001 0.000 0.871 209 V CB 2.466 34.289 31.823 -0.001 0.000 0.988 209 V HN 0.912 nan 8.190 nan 0.000 0.432 210 T N 7.491 122.043 114.554 -0.002 0.000 2.738 210 T HA 0.475 4.871 4.350 0.078 0.000 0.298 210 T C -0.622 174.076 174.700 -0.003 0.000 0.962 210 T CA -0.406 61.692 62.100 -0.003 0.000 0.972 210 T CB 0.354 69.221 68.868 -0.002 0.000 0.928 210 T HN 0.771 nan 8.240 nan 0.000 0.474 211 K N 2.151 122.549 120.400 -0.004 0.000 2.323 211 K HA 0.458 4.825 4.320 0.078 0.000 0.259 211 K C -0.279 176.319 176.600 -0.004 0.000 0.947 211 K CA -0.938 55.347 56.287 -0.004 0.000 0.819 211 K CB 1.772 34.269 32.500 -0.005 0.000 1.109 211 K HN 0.513 nan 8.250 nan 0.000 0.429 212 E N 3.176 123.374 120.200 -0.003 0.000 2.299 212 E HA 0.043 4.440 4.350 0.078 0.000 0.272 212 E C -0.557 176.041 176.600 -0.003 0.000 1.043 212 E CA -0.609 55.790 56.400 -0.002 0.000 0.895 212 E CB 0.595 30.294 29.700 -0.001 0.000 1.011 212 E HN 0.388 nan 8.360 nan 0.000 0.432 213 V N 5.508 125.420 119.914 -0.003 0.000 2.539 213 V HA -0.121 4.046 4.120 0.078 0.000 0.300 213 V C 0.470 176.562 176.094 -0.003 0.000 1.019 213 V CA 0.325 62.623 62.300 -0.003 0.000 1.160 213 V CB -0.150 31.671 31.823 -0.003 0.000 0.901 213 V HN 0.843 nan 8.190 nan 0.000 0.481 214 E N 0.000 120.198 120.200 -0.003 0.000 2.725 214 E HA 0.000 4.397 4.350 0.078 0.000 0.291 214 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 214 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 214 E HN 0.000 nan 8.360 nan 0.000 0.440