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 1xdk_1_B DATA FIRST_RESID 175 DATA SEQUENCE AELDDLTEKI RKAHQETFPS LCQLGKYTTN SSADHRVRLD LGLWDKFSEL DATA SEQUENCE ATKCIIKIVE FAKRLPGFTG LTIADQITLL KAACLDILIL RICTRYTPEQ DATA SEQUENCE DTMTFSDGLT LNRTQMHNAG FGPLTDLVFT FANQLLPLEM DDTETGLLSA DATA SEQUENCE ICLICGDRQD LEEPTKVDKL QEPLLEALKI YIRKRRPSKP HMFPKILMKI DATA SEQUENCE TDLRSISAKG AERVITLKME IPGSMPPLIQ EMLENSEGHE PLTPS 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 175 A HA 0.000 nan 4.320 nan 0.000 0.244 175 A C 0.000 177.588 177.584 0.006 0.000 1.274 175 A CA 0.000 52.037 52.037 0.000 0.000 0.836 175 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 176 E N 0.096 120.300 120.200 0.007 0.000 2.465 176 E HA 0.166 4.516 4.350 0.000 0.000 0.191 176 E C 0.825 177.433 176.600 0.014 0.000 1.053 176 E CA 0.209 56.616 56.400 0.010 0.000 0.869 176 E CB 0.015 29.719 29.700 0.008 0.000 0.977 176 E HN 0.477 nan 8.360 nan 0.000 0.483 177 L N 0.995 122.227 121.223 0.014 0.000 2.650 177 L HA 0.098 4.438 4.340 0.000 0.000 0.235 177 L C 0.265 177.152 176.870 0.028 0.000 1.149 177 L CA 1.035 55.885 54.840 0.017 0.000 0.887 177 L CB 0.144 42.211 42.059 0.013 0.000 1.021 177 L HN -0.106 nan 8.230 nan 0.000 0.441 178 D N -1.522 118.898 120.400 0.032 0.000 2.369 178 D HA -0.025 4.615 4.640 0.000 0.000 0.211 178 D C 1.404 177.731 176.300 0.045 0.000 1.077 178 D CA 0.455 54.485 54.000 0.050 0.000 0.842 178 D CB 0.373 41.206 40.800 0.054 0.000 0.947 178 D HN 0.441 nan 8.370 nan 0.000 0.509 179 D N 0.134 120.552 120.400 0.031 0.000 2.149 179 D HA -0.104 4.536 4.640 0.000 0.000 0.201 179 D C 1.936 178.251 176.300 0.025 0.000 0.972 179 D CA 0.600 54.615 54.000 0.026 0.000 0.835 179 D CB 0.247 41.058 40.800 0.018 0.000 0.966 179 D HN 0.134 nan 8.370 nan 0.000 0.476 180 L N -0.146 121.091 121.223 0.023 0.000 2.023 180 L HA -0.042 4.298 4.340 0.000 0.000 0.205 180 L C 2.153 179.036 176.870 0.022 0.000 1.073 180 L CA 1.663 56.513 54.840 0.017 0.000 0.745 180 L CB -0.948 41.120 42.059 0.015 0.000 0.900 180 L HN -0.022 nan 8.230 nan 0.000 0.435 181 T N -0.331 114.245 114.554 0.037 0.000 2.555 181 T HA -0.289 4.061 4.350 0.000 0.000 0.264 181 T C 1.682 176.407 174.700 0.042 0.000 1.083 181 T CA 1.774 63.899 62.100 0.042 0.000 1.179 181 T CB -0.467 68.460 68.868 0.098 0.000 0.863 181 T HN 0.417 nan 8.240 nan 0.000 0.412 182 E N 1.378 121.616 120.200 0.063 0.000 2.113 182 E HA -0.227 4.123 4.350 0.000 0.000 0.210 182 E C 2.103 178.732 176.600 0.048 0.000 1.040 182 E CA 1.893 58.331 56.400 0.063 0.000 0.847 182 E CB -0.382 29.353 29.700 0.058 0.000 0.755 182 E HN 0.485 nan 8.360 nan 0.000 0.459 183 K N -0.396 120.024 120.400 0.032 0.000 2.032 183 K HA -0.130 4.190 4.320 0.000 0.000 0.209 183 K C 2.334 178.948 176.600 0.022 0.000 1.048 183 K CA 1.783 58.082 56.287 0.020 0.000 0.927 183 K CB -0.299 32.202 32.500 0.001 0.000 0.712 183 K HN 0.213 nan 8.250 nan 0.000 0.441 184 I N 0.435 121.017 120.570 0.019 0.000 2.142 184 I HA -0.301 3.869 4.170 0.000 0.000 0.240 184 I C 2.659 178.867 176.117 0.152 0.000 1.078 184 I CA 1.141 62.467 61.300 0.044 0.000 1.343 184 I CB -0.391 37.632 38.000 0.038 0.000 1.046 184 I HN 0.234 nan 8.210 nan 0.000 0.405 185 R N 1.492 122.055 120.500 0.105 0.000 2.170 185 R HA -0.220 4.120 4.340 0.000 0.000 0.242 185 R C 2.127 178.520 176.300 0.154 0.000 1.145 185 R CA 1.646 57.822 56.100 0.127 0.000 0.984 185 R CB -0.070 30.269 30.300 0.065 0.000 0.869 185 R HN 0.385 nan 8.270 nan 0.000 0.455 186 K N -0.675 119.795 120.400 0.115 0.000 2.076 186 K HA -0.003 4.317 4.320 0.000 0.000 0.204 186 K C 2.061 178.736 176.600 0.125 0.000 1.051 186 K CA 1.061 57.405 56.287 0.096 0.000 0.949 186 K CB -0.040 32.496 32.500 0.060 0.000 0.726 186 K HN 0.162 nan 8.250 nan 0.000 0.443 187 A N 0.891 123.804 122.820 0.156 0.000 1.902 187 A HA -0.225 4.095 4.320 0.000 0.000 0.217 187 A C 1.937 179.777 177.584 0.426 0.000 1.181 187 A CA 1.828 53.995 52.037 0.217 0.000 0.623 187 A CB -0.756 18.286 19.000 0.070 0.000 0.818 187 A HN 0.374 nan 8.150 nan 0.000 0.443 188 H N -0.104 119.214 119.070 0.412 0.000 2.253 188 H HA -0.141 4.415 4.556 0.000 0.000 0.296 188 H C 2.109 177.530 175.328 0.155 0.000 1.074 188 H CA 2.350 58.531 56.048 0.222 0.000 1.263 188 H CB -0.511 29.320 29.762 0.116 0.000 1.363 188 H HN 0.542 nan 8.280 nan 0.000 0.489 189 Q N -0.226 119.566 119.800 -0.013 0.000 2.217 189 Q HA -0.204 4.137 4.340 0.000 0.000 0.209 189 Q C 1.787 177.747 176.000 -0.067 0.000 0.988 189 Q CA 1.981 57.729 55.803 -0.091 0.000 0.878 189 Q CB -0.048 28.697 28.738 0.012 0.000 0.909 189 Q HN 0.698 nan 8.270 nan 0.000 0.424 190 E N -0.906 119.298 120.200 0.006 0.000 2.479 190 E HA -0.031 4.319 4.350 0.000 0.000 0.193 190 E C 1.154 177.770 176.600 0.027 0.000 1.049 190 E CA 1.001 57.409 56.400 0.014 0.000 0.870 190 E CB 0.528 30.249 29.700 0.036 0.000 0.944 190 E HN 0.381 nan 8.360 nan 0.000 0.492 191 T N -2.080 112.500 114.554 0.043 0.000 3.040 191 T HA 0.197 4.547 4.350 0.000 0.000 0.266 191 T C -0.010 174.754 174.700 0.107 0.000 1.005 191 T CA -0.430 61.718 62.100 0.079 0.000 0.906 191 T CB 0.091 69.049 68.868 0.151 0.000 1.082 191 T HN 0.054 nan 8.240 nan 0.000 0.531 192 F N 3.342 123.156 119.950 -0.225 0.000 3.051 192 F HA 0.424 4.951 4.527 0.000 0.000 0.363 192 F C -2.808 172.842 175.800 -0.250 0.000 1.257 192 F CA -2.040 55.804 58.000 -0.260 0.000 1.126 192 F CB 1.805 40.582 39.000 -0.372 0.000 1.476 192 F HN -0.152 nan 8.300 nan 0.000 0.576 193 P HA 0.152 nan 4.420 nan 0.000 0.271 193 P C -0.478 176.485 177.300 -0.562 0.000 1.218 193 P CA -0.006 62.832 63.100 -0.436 0.000 0.780 193 P CB 1.376 32.896 31.700 -0.300 0.000 0.901 194 S N 1.582 117.100 115.700 -0.303 0.000 2.596 194 S HA 0.030 4.500 4.470 0.000 0.000 0.260 194 S C 1.303 175.781 174.600 -0.203 0.000 1.336 194 S CA -0.593 57.479 58.200 -0.213 0.000 0.993 194 S CB 0.127 63.267 63.200 -0.099 0.000 0.923 194 S HN 0.500 nan 8.310 nan 0.000 0.567 195 L N 1.323 122.468 121.223 -0.130 0.000 2.240 195 L HA 0.032 4.372 4.340 0.000 0.000 0.211 195 L C 2.114 178.938 176.870 -0.075 0.000 1.106 195 L CA 1.360 56.138 54.840 -0.104 0.000 0.793 195 L CB -0.819 41.200 42.059 -0.066 0.000 0.927 195 L HN 0.958 nan 8.230 nan 0.000 0.446 196 C N -1.034 118.229 119.300 -0.061 0.000 2.514 196 C HA 0.077 4.537 4.460 0.000 0.000 0.271 196 C C 2.112 177.076 174.990 -0.044 0.000 1.399 196 C CA 0.285 59.276 59.018 -0.044 0.000 1.765 196 C CB -1.397 26.325 27.740 -0.030 0.000 1.893 196 C HN 0.745 nan 8.230 nan 0.000 0.531 197 Q N -0.418 119.347 119.800 -0.059 0.000 2.247 197 Q HA 0.373 4.713 4.340 0.000 0.000 0.204 197 Q C -0.189 175.780 176.000 -0.053 0.000 0.872 197 Q CA -0.267 55.504 55.803 -0.052 0.000 0.951 197 Q CB 0.100 28.803 28.738 -0.058 0.000 1.099 197 Q HN 0.417 nan 8.270 nan 0.000 0.501 198 L N 1.785 122.974 121.223 -0.057 0.000 2.307 198 L HA 0.593 4.933 4.340 0.000 0.000 0.284 198 L C 0.086 176.951 176.870 -0.009 0.000 1.023 198 L CA -0.415 54.401 54.840 -0.042 0.000 0.810 198 L CB 1.610 43.628 42.059 -0.068 0.000 1.231 198 L HN 0.219 nan 8.230 nan 0.000 0.423 199 G N 3.898 112.708 108.800 0.016 0.000 2.333 199 G HA2 0.358 4.318 3.960 0.000 0.000 0.290 199 G HA3 0.358 4.318 3.960 0.000 0.000 0.290 199 G C -0.293 174.665 174.900 0.097 0.000 1.150 199 G CA -0.515 44.608 45.100 0.039 0.000 0.895 199 G HN 0.565 nan 8.290 nan 0.000 0.444 200 K N 1.388 121.842 120.400 0.090 0.000 2.205 200 K HA 0.402 4.722 4.320 0.000 0.000 0.279 200 K C -0.752 175.975 176.600 0.212 0.000 1.027 200 K CA -0.322 56.036 56.287 0.120 0.000 0.932 200 K CB 1.193 33.716 32.500 0.039 0.000 1.032 200 K HN 0.718 nan 8.250 nan 0.000 0.466 201 Y N -1.588 118.729 120.300 0.027 0.000 2.545 201 Y HA 0.588 5.138 4.550 0.000 0.000 0.348 201 Y C -0.188 175.737 175.900 0.042 0.000 1.002 201 Y CA -1.174 56.942 58.100 0.027 0.000 1.039 201 Y CB 1.479 39.951 38.460 0.020 0.000 1.271 201 Y HN 0.646 nan 8.280 nan 0.000 0.467 202 T N -1.059 113.548 114.554 0.089 0.000 2.841 202 T HA 0.784 5.134 4.350 0.000 0.000 0.276 202 T C -0.593 174.143 174.700 0.061 0.000 1.003 202 T CA -0.430 61.668 62.100 -0.003 0.000 0.995 202 T CB 1.678 70.561 68.868 0.024 0.000 1.260 202 T HN 1.047 nan 8.240 nan 0.000 0.581 203 T N -0.622 113.953 114.554 0.035 0.000 2.821 203 T HA 0.458 4.808 4.350 0.000 0.000 0.306 203 T C -0.558 174.162 174.700 0.033 0.000 1.313 203 T CA -0.490 61.641 62.100 0.052 0.000 1.012 203 T CB 1.368 70.266 68.868 0.050 0.000 1.298 203 T HN 0.783 nan 8.240 nan 0.000 0.502 204 N N 0.543 119.260 118.700 0.029 0.000 2.227 204 N HA 0.142 4.882 4.740 0.000 0.000 0.196 204 N C 0.477 175.988 175.510 0.002 0.000 1.142 204 N CA 0.049 53.106 53.050 0.012 0.000 0.887 204 N CB 0.033 38.525 38.487 0.008 0.000 1.022 204 N HN 0.578 nan 8.380 nan 0.000 0.500 205 S N 0.369 116.078 115.700 0.015 0.000 2.515 205 S HA 0.219 4.689 4.470 0.000 0.000 0.285 205 S C 0.397 175.003 174.600 0.010 0.000 1.265 205 S CA -0.174 58.034 58.200 0.013 0.000 1.079 205 S CB 0.045 63.262 63.200 0.029 0.000 0.877 205 S HN 0.276 nan 8.310 nan 0.000 0.493 206 S N 1.176 116.868 115.700 -0.014 0.000 3.695 206 S HA -0.176 4.294 4.470 0.000 0.000 0.310 206 S C 0.891 175.468 174.600 -0.038 0.000 1.166 206 S CA 0.505 58.693 58.200 -0.021 0.000 0.882 206 S CB -1.907 61.314 63.200 0.036 0.000 0.949 206 S HN 1.438 nan 8.310 nan 0.000 0.540 207 A N -0.132 122.650 122.820 -0.064 0.000 2.220 207 A HA 0.190 4.510 4.320 0.000 0.000 0.211 207 A C 1.623 179.151 177.584 -0.094 0.000 1.176 207 A CA 0.607 52.613 52.037 -0.051 0.000 0.834 207 A CB 0.070 19.056 19.000 -0.024 0.000 0.868 207 A HN 0.470 nan 8.150 nan 0.000 0.488 208 D N 0.018 120.292 120.400 -0.210 0.000 2.183 208 D HA 0.059 4.699 4.640 0.000 0.000 0.205 208 D C 0.354 176.498 176.300 -0.260 0.000 0.962 208 D CA 1.128 54.950 54.000 -0.297 0.000 0.849 208 D CB 0.055 40.547 40.800 -0.514 0.000 0.978 208 D HN 0.772 nan 8.370 nan 0.000 0.488 209 H N -2.085 116.973 119.070 -0.020 0.000 2.987 209 H HA 0.386 4.942 4.556 0.000 0.000 0.316 209 H C -0.561 174.732 175.328 -0.058 0.000 1.380 209 H CA -0.851 55.169 56.048 -0.046 0.000 1.160 209 H CB 0.986 30.723 29.762 -0.042 0.000 1.865 209 H HN -0.279 nan 8.280 nan 0.000 0.521 210 R N 0.656 121.174 120.500 0.029 0.000 2.694 210 R HA 0.396 4.736 4.340 0.000 0.000 0.268 210 R C 0.007 176.321 176.300 0.023 0.000 1.061 210 R CA 0.244 56.282 56.100 -0.104 0.000 1.133 210 R CB 0.883 30.921 30.300 -0.436 0.000 1.020 210 R HN 0.511 nan 8.270 nan 0.000 0.475 211 V N 0.217 120.184 119.914 0.090 0.000 3.258 211 V HA 0.352 4.472 4.120 0.000 0.000 0.299 211 V C 0.487 176.693 176.094 0.187 0.000 1.376 211 V CA -0.990 61.382 62.300 0.120 0.000 1.063 211 V CB 1.944 33.831 31.823 0.107 0.000 1.103 211 V HN 0.725 nan 8.190 nan 0.000 0.451 212 R N 0.928 121.494 120.500 0.109 0.000 2.096 212 R HA 0.198 4.538 4.340 0.000 0.000 0.240 212 R C 0.396 176.721 176.300 0.041 0.000 1.139 212 R CA 2.586 58.729 56.100 0.070 0.000 0.952 212 R CB -0.169 30.141 30.300 0.018 0.000 0.854 212 R HN 0.830 nan 8.270 nan 0.000 0.436 213 L N 0.688 121.941 121.223 0.050 0.000 3.679 213 L HA 0.108 4.448 4.340 0.000 0.000 0.250 213 L C -2.049 174.865 176.870 0.073 0.000 0.994 213 L CA -0.501 54.361 54.840 0.037 0.000 1.310 213 L CB 0.947 42.973 42.059 -0.055 0.000 1.929 213 L HN 0.183 nan 8.230 nan 0.000 0.672 214 D N 4.688 125.152 120.400 0.107 0.000 2.368 214 D HA 0.083 4.723 4.640 0.000 0.000 0.268 214 D C 1.290 177.684 176.300 0.157 0.000 1.298 214 D CA 0.072 54.138 54.000 0.111 0.000 0.938 214 D CB 0.847 41.707 40.800 0.100 0.000 1.101 214 D HN 0.643 nan 8.370 nan 0.000 0.509 215 L N 3.672 124.982 121.223 0.145 0.000 2.081 215 L HA -0.126 4.214 4.340 0.000 0.000 0.212 215 L C 2.404 179.383 176.870 0.183 0.000 1.080 215 L CA 1.568 56.527 54.840 0.197 0.000 0.754 215 L CB -0.442 41.701 42.059 0.139 0.000 0.893 215 L HN 0.599 nan 8.230 nan 0.000 0.433 216 G N -0.141 108.728 108.800 0.115 0.000 2.484 216 G HA2 -0.262 3.698 3.960 0.000 0.000 0.215 216 G HA3 -0.262 3.698 3.960 0.000 0.000 0.215 216 G C 1.434 176.376 174.900 0.070 0.000 1.219 216 G CA 0.526 45.672 45.100 0.076 0.000 0.791 216 G HN 0.094 nan 8.290 nan 0.000 0.550 217 L N 0.128 121.405 121.223 0.091 0.000 1.991 217 L HA -0.150 4.190 4.340 0.000 0.000 0.221 217 L C 2.472 179.413 176.870 0.117 0.000 1.079 217 L CA 1.773 56.668 54.840 0.092 0.000 0.778 217 L CB -1.184 40.945 42.059 0.116 0.000 0.893 217 L HN 0.602 nan 8.230 nan 0.000 0.437 218 W N 0.923 122.258 121.300 0.059 0.000 2.308 218 W HA -0.277 4.383 4.660 -0.000 0.000 0.301 218 W C 1.851 178.437 176.519 0.112 0.000 1.220 218 W CA 1.950 59.349 57.345 0.089 0.000 1.240 218 W CB -0.168 29.317 29.460 0.042 0.000 1.142 218 W HN 0.344 nan 8.180 nan 0.000 0.521 219 D N 0.315 120.545 120.400 -0.283 0.000 2.123 219 D HA -0.160 4.480 4.640 0.000 0.000 0.200 219 D C 2.042 178.147 176.300 -0.326 0.000 0.976 219 D CA 1.270 55.058 54.000 -0.354 0.000 0.831 219 D CB -0.313 40.422 40.800 -0.108 0.000 0.974 219 D HN 0.297 nan 8.370 nan 0.000 0.469 220 K N 0.460 120.737 120.400 -0.206 0.000 1.973 220 K HA -0.127 4.193 4.320 0.000 0.000 0.212 220 K C 2.166 178.568 176.600 -0.330 0.000 1.047 220 K CA 0.644 56.813 56.287 -0.197 0.000 0.937 220 K CB -0.633 31.795 32.500 -0.120 0.000 0.721 220 K HN 0.053 nan 8.250 nan 0.000 0.440 221 F N 2.876 122.560 119.950 -0.444 0.000 2.085 221 F HA -0.347 4.180 4.527 -0.000 0.000 0.299 221 F C 2.428 177.920 175.800 -0.513 0.000 1.096 221 F CA 2.369 60.057 58.000 -0.519 0.000 1.227 221 F CB -0.549 38.240 39.000 -0.352 0.000 0.983 221 F HN 0.083 nan 8.300 nan 0.000 0.482 222 S N -0.590 114.591 115.700 -0.865 0.000 2.382 222 S HA -0.221 4.249 4.470 0.000 0.000 0.228 222 S C 1.950 176.212 174.600 -0.564 0.000 1.027 222 S CA 1.209 58.871 58.200 -0.896 0.000 0.991 222 S CB -0.668 61.823 63.200 -1.182 0.000 0.823 222 S HN 0.490 nan 8.310 nan 0.000 0.469 223 E N 1.702 121.628 120.200 -0.457 0.000 2.028 223 E HA -0.015 4.335 4.350 0.000 0.000 0.191 223 E C 2.110 178.549 176.600 -0.267 0.000 0.988 223 E CA 0.998 57.227 56.400 -0.285 0.000 0.799 223 E CB -0.501 29.071 29.700 -0.214 0.000 0.755 223 E HN 0.559 nan 8.360 nan 0.000 0.447 224 L N 0.443 121.466 121.223 -0.333 0.000 1.971 224 L HA -0.252 4.088 4.340 0.000 0.000 0.215 224 L C 2.673 179.397 176.870 -0.242 0.000 1.072 224 L CA 1.524 56.216 54.840 -0.246 0.000 0.758 224 L CB -0.774 41.109 42.059 -0.293 0.000 0.889 224 L HN 0.079 nan 8.230 nan 0.000 0.433 225 A N -0.026 122.522 122.820 -0.453 0.000 1.881 225 A HA -0.319 4.001 4.320 0.000 0.000 0.219 225 A C 2.367 179.849 177.584 -0.169 0.000 1.215 225 A CA 2.984 54.814 52.037 -0.345 0.000 0.648 225 A CB -1.361 17.336 19.000 -0.505 0.000 0.832 225 A HN 0.482 nan 8.150 nan 0.000 0.455 226 T N 0.221 114.671 114.554 -0.173 0.000 2.653 226 T HA -0.229 4.121 4.350 0.000 0.000 0.268 226 T C 1.874 176.538 174.700 -0.059 0.000 1.035 226 T CA 1.894 63.938 62.100 -0.093 0.000 1.154 226 T CB -0.347 68.465 68.868 -0.093 0.000 0.862 226 T HN 0.613 nan 8.240 nan 0.000 0.441 227 K N 0.265 120.625 120.400 -0.067 0.000 2.009 227 K HA -0.093 4.227 4.320 0.000 0.000 0.210 227 K C 2.720 179.318 176.600 -0.004 0.000 1.049 227 K CA 1.373 57.642 56.287 -0.030 0.000 0.929 227 K CB -0.830 31.652 32.500 -0.030 0.000 0.714 227 K HN 0.314 nan 8.250 nan 0.000 0.440 228 C N 1.350 120.650 119.300 0.000 0.000 2.413 228 C HA -0.110 4.350 4.460 0.000 0.000 0.276 228 C C 2.613 177.610 174.990 0.012 0.000 1.248 228 C CA 0.555 59.592 59.018 0.032 0.000 1.742 228 C CB -0.912 26.859 27.740 0.053 0.000 2.017 228 C HN 0.369 nan 8.230 nan 0.000 0.481 229 I N 0.414 120.982 120.570 -0.004 0.000 2.264 229 I HA -0.222 3.948 4.170 0.000 0.000 0.248 229 I C 2.187 178.311 176.117 0.012 0.000 1.111 229 I CA 1.710 63.011 61.300 0.001 0.000 1.382 229 I CB -0.341 37.659 38.000 -0.001 0.000 1.060 229 I HN 0.345 nan 8.210 nan 0.000 0.418 230 I N 0.303 120.879 120.570 0.011 0.000 2.142 230 I HA -0.278 3.892 4.170 0.000 0.000 0.240 230 I C 2.467 178.603 176.117 0.032 0.000 1.078 230 I CA 1.191 62.503 61.300 0.020 0.000 1.343 230 I CB -0.466 37.542 38.000 0.013 0.000 1.046 230 I HN 0.082 nan 8.210 nan 0.000 0.405 231 K N 0.799 121.222 120.400 0.038 0.000 2.160 231 K HA -0.116 4.204 4.320 0.000 0.000 0.206 231 K C 1.989 178.634 176.600 0.076 0.000 1.047 231 K CA 1.555 57.878 56.287 0.059 0.000 0.930 231 K CB -0.582 31.960 32.500 0.071 0.000 0.720 231 K HN 0.405 nan 8.250 nan 0.000 0.450 232 I N 0.288 120.886 120.570 0.046 0.000 2.394 232 I HA -0.212 3.958 4.170 0.000 0.000 0.251 232 I C 2.033 178.198 176.117 0.079 0.000 1.136 232 I CA 0.593 61.924 61.300 0.052 0.000 1.425 232 I CB -0.053 37.943 38.000 -0.006 0.000 1.079 232 I HN -0.164 nan 8.210 nan 0.000 0.425 233 V N 0.389 120.327 119.914 0.040 0.000 2.453 233 V HA -0.253 3.867 4.120 0.000 0.000 0.247 233 V C 2.360 178.452 176.094 -0.003 0.000 1.048 233 V CA 1.712 64.018 62.300 0.010 0.000 1.049 233 V CB -0.532 31.310 31.823 0.031 0.000 0.672 233 V HN 0.419 nan 8.190 nan 0.000 0.457 234 E N -0.189 120.035 120.200 0.039 0.000 2.031 234 E HA -0.269 4.081 4.350 0.000 0.000 0.193 234 E C 2.051 178.674 176.600 0.039 0.000 0.994 234 E CA 1.795 58.220 56.400 0.041 0.000 0.800 234 E CB -0.238 29.499 29.700 0.062 0.000 0.752 234 E HN 0.586 nan 8.360 nan 0.000 0.447 235 F N 0.921 120.831 119.950 -0.067 0.000 2.161 235 F HA -0.228 4.299 4.527 0.000 0.000 0.300 235 F C 1.898 177.593 175.800 -0.176 0.000 1.089 235 F CA 1.457 59.411 58.000 -0.076 0.000 1.282 235 F CB -0.266 38.708 39.000 -0.044 0.000 1.010 235 F HN 0.070 nan 8.300 nan 0.000 0.485 236 A N 1.095 123.772 122.820 -0.237 0.000 1.834 236 A HA -0.231 4.089 4.320 0.000 0.000 0.216 236 A C 2.257 179.389 177.584 -0.754 0.000 1.203 236 A CA 2.053 53.657 52.037 -0.721 0.000 0.621 236 A CB -0.909 17.642 19.000 -0.748 0.000 0.841 236 A HN 0.427 nan 8.150 nan 0.000 0.446 237 K N -0.719 119.475 120.400 -0.344 0.000 2.127 237 K HA -0.215 4.105 4.320 0.000 0.000 0.208 237 K C 2.052 178.612 176.600 -0.066 0.000 1.047 237 K CA 1.813 58.075 56.287 -0.043 0.000 0.927 237 K CB -0.233 32.288 32.500 0.035 0.000 0.716 237 K HN 0.320 nan 8.250 nan 0.000 0.450 238 R N 0.735 121.136 120.500 -0.165 0.000 2.328 238 R HA 0.073 4.413 4.340 0.000 0.000 0.207 238 R C 0.365 176.541 176.300 -0.205 0.000 1.056 238 R CA 0.146 56.155 56.100 -0.151 0.000 1.016 238 R CB -0.071 30.141 30.300 -0.148 0.000 0.872 238 R HN 0.085 nan 8.270 nan 0.000 0.471 239 L N 2.304 123.355 121.223 -0.286 0.000 2.360 239 L HA 0.212 4.552 4.340 0.000 0.000 0.276 239 L C -2.029 174.816 176.870 -0.042 0.000 1.121 239 L CA -2.159 52.540 54.840 -0.236 0.000 0.845 239 L CB 0.698 42.562 42.059 -0.325 0.000 1.143 239 L HN -0.219 nan 8.230 nan 0.000 0.452 240 P HA -0.059 nan 4.420 nan 0.000 0.258 240 P C 0.858 178.179 177.300 0.036 0.000 1.172 240 P CA 1.138 64.240 63.100 0.002 0.000 0.762 240 P CB 0.587 32.284 31.700 -0.005 0.000 0.764 241 G N 3.323 112.147 108.800 0.040 0.000 2.417 241 G HA2 -0.422 3.538 3.960 0.000 0.000 0.233 241 G HA3 -0.422 3.538 3.960 0.000 0.000 0.233 241 G C 0.987 175.915 174.900 0.048 0.000 1.103 241 G CA 0.316 45.436 45.100 0.033 0.000 0.647 241 G HN 0.483 nan 8.290 nan 0.000 0.512 242 F N 2.578 122.500 119.950 -0.047 0.000 2.045 242 F HA -0.194 4.333 4.527 0.000 0.000 0.297 242 F C 2.912 178.693 175.800 -0.032 0.000 1.114 242 F CA 3.621 61.594 58.000 -0.044 0.000 1.207 242 F CB -0.796 38.164 39.000 -0.067 0.000 0.964 242 F HN 0.299 nan 8.300 nan 0.000 0.486 243 T N -0.261 114.395 114.554 0.169 0.000 2.565 243 T HA -0.226 4.124 4.350 0.000 0.000 0.265 243 T C 1.435 176.091 174.700 -0.074 0.000 1.082 243 T CA 1.389 63.527 62.100 0.063 0.000 1.173 243 T CB -1.554 67.361 68.868 0.079 0.000 0.864 243 T HN 0.474 nan 8.240 nan 0.000 0.425 244 G N 2.367 111.136 108.800 -0.052 0.000 2.661 244 G HA2 0.421 4.381 3.960 0.000 0.000 0.292 244 G HA3 0.421 4.381 3.960 0.000 0.000 0.292 244 G C -0.750 174.078 174.900 -0.120 0.000 0.781 244 G CA -0.190 44.870 45.100 -0.067 0.000 1.860 244 G HN 0.345 nan 8.290 nan 0.000 0.512 245 L N 1.134 122.258 121.223 -0.166 0.000 2.731 245 L HA 0.372 4.712 4.340 0.000 0.000 0.256 245 L C 0.213 176.969 176.870 -0.190 0.000 0.947 245 L CA -0.486 54.230 54.840 -0.206 0.000 0.914 245 L CB 1.289 43.136 42.059 -0.353 0.000 1.470 245 L HN 0.285 nan 8.230 nan 0.000 0.421 246 T N 4.342 118.810 114.554 -0.143 0.000 2.939 246 T HA 0.127 4.477 4.350 0.000 0.000 0.312 246 T C 1.753 176.383 174.700 -0.117 0.000 1.064 246 T CA -0.068 61.969 62.100 -0.105 0.000 1.136 246 T CB 0.277 69.099 68.868 -0.077 0.000 1.035 246 T HN 0.419 nan 8.240 nan 0.000 0.538 247 I N 2.281 122.806 120.570 -0.076 0.000 2.163 247 I HA -0.121 4.049 4.170 0.000 0.000 0.240 247 I C 2.729 178.821 176.117 -0.041 0.000 1.081 247 I CA 1.456 62.722 61.300 -0.057 0.000 1.353 247 I CB -1.869 36.114 38.000 -0.027 0.000 1.054 247 I HN 0.821 nan 8.210 nan 0.000 0.407 248 A N 0.170 122.972 122.820 -0.031 0.000 2.024 248 A HA -0.238 4.082 4.320 0.000 0.000 0.220 248 A C 2.003 179.573 177.584 -0.024 0.000 1.164 248 A CA 2.041 54.067 52.037 -0.019 0.000 0.643 248 A CB -0.607 18.383 19.000 -0.017 0.000 0.806 248 A HN 0.375 nan 8.150 nan 0.000 0.451 249 D N -0.913 119.458 120.400 -0.049 0.000 2.137 249 D HA -0.069 4.571 4.640 0.000 0.000 0.202 249 D C 2.272 178.532 176.300 -0.067 0.000 0.970 249 D CA 1.083 55.048 54.000 -0.058 0.000 0.837 249 D CB -0.207 40.543 40.800 -0.083 0.000 0.981 249 D HN 0.595 nan 8.370 nan 0.000 0.475 250 Q N 0.045 119.773 119.800 -0.120 0.000 1.965 250 Q HA -0.064 4.276 4.340 0.000 0.000 0.200 250 Q C 2.474 178.528 176.000 0.089 0.000 0.981 250 Q CA 0.863 56.595 55.803 -0.119 0.000 0.834 250 Q CB -0.077 28.523 28.738 -0.230 0.000 0.900 250 Q HN 0.305 nan 8.270 nan 0.000 0.426 251 I N 0.493 121.100 120.570 0.061 0.000 2.236 251 I HA -0.348 3.822 4.170 0.000 0.000 0.249 251 I C 2.268 178.424 176.117 0.065 0.000 1.102 251 I CA 1.277 62.621 61.300 0.074 0.000 1.365 251 I CB -0.594 37.431 38.000 0.042 0.000 1.051 251 I HN 0.283 nan 8.210 nan 0.000 0.420 252 T N 1.267 115.846 114.554 0.041 0.000 2.701 252 T HA -0.107 4.243 4.350 0.000 0.000 0.263 252 T C 1.987 176.720 174.700 0.055 0.000 1.040 252 T CA 1.210 63.331 62.100 0.034 0.000 1.147 252 T CB -0.295 68.581 68.868 0.013 0.000 0.865 252 T HN 0.238 nan 8.240 nan 0.000 0.426 253 L N 0.446 121.717 121.223 0.079 0.000 2.042 253 L HA -0.105 4.235 4.340 0.000 0.000 0.210 253 L C 2.449 179.397 176.870 0.130 0.000 1.076 253 L CA 1.246 56.156 54.840 0.116 0.000 0.749 253 L CB -0.507 41.664 42.059 0.186 0.000 0.893 253 L HN 0.283 nan 8.230 nan 0.000 0.432 254 L N -1.083 120.235 121.223 0.158 0.000 2.072 254 L HA -0.157 4.183 4.340 0.000 0.000 0.205 254 L C 2.736 179.648 176.870 0.069 0.000 1.079 254 L CA 0.847 55.757 54.840 0.118 0.000 0.752 254 L CB -0.525 41.617 42.059 0.139 0.000 0.906 254 L HN 0.156 nan 8.230 nan 0.000 0.436 255 K N 0.489 120.927 120.400 0.063 0.000 2.063 255 K HA -0.170 4.150 4.320 0.000 0.000 0.208 255 K C 2.129 178.746 176.600 0.029 0.000 1.048 255 K CA 1.688 57.999 56.287 0.040 0.000 0.928 255 K CB -0.378 32.142 32.500 0.033 0.000 0.713 255 K HN 0.294 nan 8.250 nan 0.000 0.442 256 A N 0.538 123.377 122.820 0.032 0.000 1.969 256 A HA -0.009 4.311 4.320 0.000 0.000 0.218 256 A C 2.144 179.737 177.584 0.015 0.000 1.169 256 A CA 1.913 53.963 52.037 0.020 0.000 0.635 256 A CB -0.208 18.806 19.000 0.024 0.000 0.810 256 A HN 0.318 nan 8.150 nan 0.000 0.445 257 A N -2.014 120.821 122.820 0.024 0.000 2.140 257 A HA 0.138 4.458 4.320 0.000 0.000 0.209 257 A C 2.030 179.611 177.584 -0.005 0.000 1.181 257 A CA 0.829 52.873 52.037 0.011 0.000 0.824 257 A CB -1.184 17.834 19.000 0.029 0.000 0.879 257 A HN 0.633 nan 8.150 nan 0.000 0.480 258 C N -0.281 119.023 119.300 0.005 0.000 2.336 258 C HA -0.205 4.255 4.460 0.000 0.000 0.275 258 C C 2.350 177.327 174.990 -0.021 0.000 1.175 258 C CA 1.637 60.653 59.018 -0.005 0.000 1.771 258 C CB -1.290 26.456 27.740 0.010 0.000 2.030 258 C HN 0.603 nan 8.230 nan 0.000 0.442 259 L N 0.239 121.453 121.223 -0.014 0.000 2.265 259 L HA -0.113 4.227 4.340 0.000 0.000 0.215 259 L C 2.239 179.079 176.870 -0.049 0.000 1.117 259 L CA 1.878 56.708 54.840 -0.017 0.000 0.782 259 L CB -0.831 41.222 42.059 -0.010 0.000 0.914 259 L HN 0.527 nan 8.230 nan 0.000 0.441 260 D N 0.036 120.399 120.400 -0.060 0.000 2.084 260 D HA -0.175 4.465 4.640 0.000 0.000 0.196 260 D C 2.236 178.461 176.300 -0.125 0.000 0.985 260 D CA 1.123 55.066 54.000 -0.096 0.000 0.826 260 D CB 0.103 40.863 40.800 -0.068 0.000 0.978 260 D HN 0.228 nan 8.370 nan 0.000 0.456 261 I N 0.997 121.501 120.570 -0.111 0.000 2.226 261 I HA -0.216 3.954 4.170 0.000 0.000 0.245 261 I C 2.610 178.614 176.117 -0.188 0.000 1.100 261 I CA 0.663 61.865 61.300 -0.163 0.000 1.374 261 I CB -0.900 37.005 38.000 -0.158 0.000 1.057 261 I HN 0.070 nan 8.210 nan 0.000 0.413 262 L N 0.656 121.807 121.223 -0.120 0.000 2.012 262 L HA -0.239 4.101 4.340 0.000 0.000 0.210 262 L C 2.662 179.490 176.870 -0.070 0.000 1.073 262 L CA 1.581 56.374 54.840 -0.078 0.000 0.748 262 L CB -0.484 41.583 42.059 0.013 0.000 0.891 262 L HN 0.163 nan 8.230 nan 0.000 0.431 263 I N -0.805 119.720 120.570 -0.077 0.000 2.179 263 I HA -0.305 3.865 4.170 0.000 0.000 0.242 263 I C 2.556 178.577 176.117 -0.160 0.000 1.088 263 I CA 0.940 62.177 61.300 -0.105 0.000 1.357 263 I CB -0.410 37.467 38.000 -0.205 0.000 1.051 263 I HN 0.237 nan 8.210 nan 0.000 0.409 264 L N 1.384 122.492 121.223 -0.193 0.000 1.970 264 L HA -0.221 4.119 4.340 0.000 0.000 0.212 264 L C 2.690 179.476 176.870 -0.140 0.000 1.071 264 L CA 1.870 56.648 54.840 -0.102 0.000 0.751 264 L CB -0.795 41.193 42.059 -0.119 0.000 0.889 264 L HN 0.080 nan 8.230 nan 0.000 0.432 265 R N -0.781 119.530 120.500 -0.315 0.000 2.115 265 R HA -0.238 4.102 4.340 0.000 0.000 0.239 265 R C 2.255 178.433 176.300 -0.203 0.000 1.133 265 R CA 2.120 57.865 56.100 -0.592 0.000 0.935 265 R CB -0.876 28.783 30.300 -1.069 0.000 0.853 265 R HN 0.439 nan 8.270 nan 0.000 0.433 266 I N 0.434 120.940 120.570 -0.106 0.000 2.335 266 I HA -0.282 3.888 4.170 0.000 0.000 0.251 266 I C 1.718 177.792 176.117 -0.073 0.000 1.129 266 I CA 1.399 62.663 61.300 -0.060 0.000 1.402 266 I CB -0.106 37.834 38.000 -0.100 0.000 1.069 266 I HN 0.234 nan 8.210 nan 0.000 0.424 267 C N 0.462 119.734 119.300 -0.048 0.000 2.472 267 C HA -0.027 4.433 4.460 0.000 0.000 0.278 267 C C 2.488 177.504 174.990 0.044 0.000 1.447 267 C CA 1.224 60.226 59.018 -0.027 0.000 1.773 267 C CB -1.914 25.892 27.740 0.110 0.000 1.793 267 C HN 0.701 nan 8.230 nan 0.000 0.544 268 T N -2.654 111.952 114.554 0.086 0.000 3.129 268 T HA 0.086 4.436 4.350 0.000 0.000 0.251 268 T C 1.276 176.056 174.700 0.133 0.000 1.117 268 T CA 0.466 62.644 62.100 0.129 0.000 1.034 268 T CB -0.197 68.786 68.868 0.192 0.000 0.968 268 T HN 0.353 nan 8.240 nan 0.000 0.526 269 R N 0.657 121.215 120.500 0.097 0.000 2.609 269 R HA 0.263 4.603 4.340 0.000 0.000 0.326 269 R C -0.895 175.394 176.300 -0.018 0.000 1.090 269 R CA -0.431 55.678 56.100 0.015 0.000 1.072 269 R CB -0.367 29.913 30.300 -0.033 0.000 1.330 269 R HN 0.484 nan 8.270 nan 0.000 0.572 270 Y N 0.952 121.170 120.300 -0.136 0.000 2.327 270 Y HA 0.188 4.738 4.550 0.000 0.000 0.336 270 Y C -0.283 175.554 175.900 -0.105 0.000 1.035 270 Y CA -0.358 57.636 58.100 -0.177 0.000 1.165 270 Y CB 1.203 39.531 38.460 -0.221 0.000 1.181 270 Y HN -0.155 nan 8.280 nan 0.000 0.494 271 T N 9.879 124.016 114.554 -0.696 0.000 2.874 271 T HA 0.226 4.576 4.350 0.000 0.000 0.321 271 T C -2.013 172.152 174.700 -0.891 0.000 1.075 271 T CA -1.245 60.513 62.100 -0.570 0.000 0.966 271 T CB 1.252 69.952 68.868 -0.280 0.000 1.001 271 T HN 0.496 nan 8.240 nan 0.000 0.476 272 P HA -0.230 nan 4.420 nan 0.000 0.208 272 P C 1.870 179.030 177.300 -0.233 0.000 1.180 272 P CA 1.150 63.946 63.100 -0.506 0.000 0.935 272 P CB 0.172 31.761 31.700 -0.185 0.000 0.785 273 E N -0.160 119.951 120.200 -0.150 0.000 2.149 273 E HA -0.304 4.046 4.350 0.000 0.000 0.215 273 E C 1.790 178.354 176.600 -0.059 0.000 1.055 273 E CA 1.844 58.198 56.400 -0.077 0.000 0.870 273 E CB -1.375 28.283 29.700 -0.070 0.000 0.764 273 E HN 0.304 nan 8.360 nan 0.000 0.463 274 Q N 0.498 120.244 119.800 -0.090 0.000 2.392 274 Q HA 0.071 4.411 4.340 0.000 0.000 0.203 274 Q C -0.484 175.519 176.000 0.005 0.000 0.917 274 Q CA 0.700 56.478 55.803 -0.041 0.000 0.939 274 Q CB 0.022 28.733 28.738 -0.046 0.000 1.063 274 Q HN 0.324 nan 8.270 nan 0.000 0.516 275 D N 0.213 120.607 120.400 -0.009 0.000 2.828 275 D HA -0.142 4.498 4.640 0.000 0.000 0.241 275 D C -1.159 175.350 176.300 0.349 0.000 1.142 275 D CA 1.235 55.387 54.000 0.254 0.000 0.755 275 D CB -0.793 40.167 40.800 0.266 0.000 1.014 275 D HN 0.315 nan 8.370 nan 0.000 0.420 276 T N -1.417 113.236 114.554 0.166 0.000 2.868 276 T HA 0.734 5.084 4.350 0.000 0.000 0.306 276 T C 0.072 174.811 174.700 0.065 0.000 1.224 276 T CA -1.174 61.027 62.100 0.168 0.000 1.012 276 T CB 1.665 70.569 68.868 0.059 0.000 1.221 276 T HN 0.118 nan 8.240 nan 0.000 0.499 277 M N 1.494 121.109 119.600 0.026 0.000 2.535 277 M HA 0.547 5.027 4.480 0.000 0.000 0.314 277 M C -0.920 175.295 176.300 -0.141 0.000 1.153 277 M CA -0.706 54.516 55.300 -0.130 0.000 0.924 277 M CB 2.715 35.130 32.600 -0.308 0.000 1.710 277 M HN 0.750 nan 8.290 nan 0.000 0.451 278 T N 1.778 116.212 114.554 -0.201 0.000 2.812 278 T HA 0.619 4.969 4.350 0.000 0.000 0.282 278 T C -0.697 173.891 174.700 -0.187 0.000 0.990 278 T CA -0.442 61.589 62.100 -0.116 0.000 0.960 278 T CB 0.674 69.498 68.868 -0.074 0.000 0.948 278 T HN 0.246 nan 8.240 nan 0.000 0.438 279 F N 0.844 120.792 119.950 -0.004 0.000 2.370 279 F HA 0.311 4.838 4.527 -0.000 0.000 0.319 279 F C 2.121 177.914 175.800 -0.013 0.000 1.129 279 F CA -0.594 57.420 58.000 0.025 0.000 1.109 279 F CB 0.690 39.708 39.000 0.031 0.000 1.262 279 F HN 0.504 nan 8.300 nan 0.000 0.534 280 S N 0.126 115.938 115.700 0.187 0.000 2.441 280 S HA -0.216 4.254 4.470 0.000 0.000 0.242 280 S C 1.199 175.834 174.600 0.059 0.000 1.018 280 S CA 1.698 59.927 58.200 0.049 0.000 0.988 280 S CB -0.535 62.697 63.200 0.053 0.000 0.778 280 S HN 0.710 nan 8.310 nan 0.000 0.498 281 D N -0.914 119.566 120.400 0.134 0.000 2.368 281 D HA 0.259 4.899 4.640 0.000 0.000 0.218 281 D C 1.150 177.619 176.300 0.282 0.000 1.112 281 D CA 0.655 54.757 54.000 0.170 0.000 0.834 281 D CB -0.380 40.537 40.800 0.195 0.000 0.953 281 D HN 0.343 nan 8.370 nan 0.000 0.505 282 G N 0.499 109.407 108.800 0.179 0.000 2.176 282 G HA2 -0.296 3.664 3.960 0.000 0.000 0.253 282 G HA3 -0.296 3.664 3.960 0.000 0.000 0.253 282 G C 0.086 174.970 174.900 -0.027 0.000 0.979 282 G CA 0.120 45.310 45.100 0.150 0.000 0.641 282 G HN 0.473 nan 8.290 nan 0.000 0.530 283 L N 2.413 123.528 121.223 -0.180 0.000 2.601 283 L HA 0.497 4.837 4.340 0.000 0.000 0.277 283 L C 0.251 177.027 176.870 -0.157 0.000 1.219 283 L CA 1.340 55.784 54.840 -0.660 0.000 0.915 283 L CB 0.490 42.347 42.059 -0.336 0.000 1.160 283 L HN 0.150 nan 8.230 nan 0.000 0.494 284 T N 7.048 121.468 114.554 -0.222 0.000 2.934 284 T HA 0.473 4.823 4.350 0.000 0.000 0.328 284 T C -0.228 174.489 174.700 0.028 0.000 1.068 284 T CA -0.383 61.701 62.100 -0.028 0.000 1.018 284 T CB 0.239 69.082 68.868 -0.042 0.000 1.009 284 T HN 0.408 nan 8.240 nan 0.000 0.471 285 L N 4.116 125.422 121.223 0.138 0.000 2.325 285 L HA 0.531 4.871 4.340 0.000 0.000 0.279 285 L C 0.741 177.714 176.870 0.171 0.000 1.054 285 L CA -1.162 53.776 54.840 0.163 0.000 0.804 285 L CB 0.874 43.098 42.059 0.275 0.000 1.200 285 L HN 0.581 nan 8.230 nan 0.000 0.436 286 N N 1.788 120.571 118.700 0.139 0.000 2.379 286 N HA 0.190 4.930 4.740 0.000 0.000 0.260 286 N C 0.688 176.291 175.510 0.156 0.000 1.254 286 N CA -0.614 52.526 53.050 0.150 0.000 0.958 286 N CB 0.548 39.081 38.487 0.076 0.000 1.208 286 N HN 0.471 nan 8.380 nan 0.000 0.532 287 R N -0.621 119.913 120.500 0.058 0.000 2.115 287 R HA -0.193 4.147 4.340 0.000 0.000 0.239 287 R C 1.387 177.613 176.300 -0.123 0.000 1.133 287 R CA 2.815 58.736 56.100 -0.298 0.000 0.935 287 R CB -0.922 29.006 30.300 -0.620 0.000 0.853 287 R HN 0.787 nan 8.270 nan 0.000 0.433 288 T N 0.827 115.334 114.554 -0.079 0.000 2.685 288 T HA -0.228 4.122 4.350 0.000 0.000 0.268 288 T C 1.789 176.530 174.700 0.069 0.000 1.034 288 T CA 1.827 63.907 62.100 -0.032 0.000 1.149 288 T CB -0.226 68.618 68.868 -0.041 0.000 0.860 288 T HN 0.472 nan 8.240 nan 0.000 0.449 289 Q N -0.249 119.601 119.800 0.084 0.000 2.172 289 Q HA 0.087 4.427 4.340 0.000 0.000 0.200 289 Q C 2.388 178.495 176.000 0.179 0.000 0.964 289 Q CA 0.725 56.602 55.803 0.123 0.000 0.855 289 Q CB -0.190 28.614 28.738 0.110 0.000 0.918 289 Q HN 0.364 nan 8.270 nan 0.000 0.444 290 M N 0.062 119.775 119.600 0.187 0.000 2.149 290 M HA -0.190 4.290 4.480 0.000 0.000 0.261 290 M C 2.108 178.558 176.300 0.251 0.000 1.064 290 M CA 1.615 57.033 55.300 0.197 0.000 1.102 290 M CB -1.009 31.695 32.600 0.173 0.000 1.369 290 M HN 0.346 nan 8.290 nan 0.000 0.408 291 H N 0.725 119.857 119.070 0.104 0.000 2.260 291 H HA -0.054 4.502 4.556 0.000 0.000 0.304 291 H C 1.438 176.823 175.328 0.094 0.000 1.059 291 H CA 1.488 57.602 56.048 0.109 0.000 1.305 291 H CB -0.316 29.465 29.762 0.032 0.000 1.388 291 H HN 0.295 nan 8.280 nan 0.000 0.496 292 N N 1.054 119.996 118.700 0.403 0.000 2.405 292 N HA -0.138 4.602 4.740 0.000 0.000 0.189 292 N C 1.655 177.250 175.510 0.141 0.000 1.021 292 N CA 1.029 54.244 53.050 0.274 0.000 0.891 292 N CB -0.268 38.340 38.487 0.202 0.000 0.955 292 N HN 0.457 nan 8.380 nan 0.000 0.443 293 A N -0.488 122.407 122.820 0.124 0.000 2.178 293 A HA 0.398 4.718 4.320 0.000 0.000 0.211 293 A C 1.676 179.273 177.584 0.022 0.000 1.157 293 A CA 1.160 53.258 52.037 0.103 0.000 0.780 293 A CB 0.221 19.273 19.000 0.086 0.000 0.828 293 A HN 0.346 nan 8.150 nan 0.000 0.476 294 G N -2.622 106.120 108.800 -0.097 0.000 2.935 294 G HA2 -0.136 3.824 3.960 0.000 0.000 0.213 294 G HA3 -0.136 3.824 3.960 0.000 0.000 0.213 294 G C 0.607 175.288 174.900 -0.365 0.000 0.984 294 G CA 0.169 45.132 45.100 -0.229 0.000 0.790 294 G HN 0.238 nan 8.290 nan 0.000 0.538 295 F N 1.767 121.543 119.950 -0.290 0.000 2.325 295 F HA 0.299 4.826 4.527 0.000 0.000 0.299 295 F C 2.507 178.178 175.800 -0.216 0.000 1.090 295 F CA 1.992 59.889 58.000 -0.172 0.000 1.392 295 F CB -0.095 38.877 39.000 -0.047 0.000 1.053 295 F HN 0.523 nan 8.300 nan 0.000 0.521 296 G N 1.181 109.781 108.800 -0.333 0.000 2.698 296 G HA2 -0.376 3.584 3.960 0.000 0.000 0.337 296 G HA3 -0.376 3.584 3.960 0.000 0.000 0.337 296 G C -1.255 173.591 174.900 -0.091 0.000 1.286 296 G CA 0.561 45.270 45.100 -0.652 0.000 1.000 296 G HN 0.213 nan 8.290 nan 0.000 0.547 297 P HA 0.020 nan 4.420 nan 0.000 0.218 297 P C 2.137 179.487 177.300 0.082 0.000 1.148 297 P CA 1.239 64.377 63.100 0.064 0.000 0.822 297 P CB -0.098 31.615 31.700 0.021 0.000 0.784 298 L N -1.338 119.935 121.223 0.083 0.000 2.456 298 L HA -0.078 4.262 4.340 0.000 0.000 0.224 298 L C 1.807 178.805 176.870 0.214 0.000 1.148 298 L CA 1.667 56.584 54.840 0.129 0.000 0.825 298 L CB -1.338 40.792 42.059 0.118 0.000 0.937 298 L HN -0.031 nan 8.230 nan 0.000 0.450 299 T N -0.624 114.063 114.554 0.221 0.000 2.542 299 T HA -0.191 4.159 4.350 0.000 0.000 0.257 299 T C 1.318 176.113 174.700 0.158 0.000 1.111 299 T CA 1.643 63.870 62.100 0.213 0.000 1.203 299 T CB -0.336 68.634 68.868 0.170 0.000 0.866 299 T HN 0.390 nan 8.240 nan 0.000 0.399 300 D N 1.274 121.706 120.400 0.053 0.000 2.362 300 D HA -0.076 4.564 4.640 0.000 0.000 0.215 300 D C 1.995 178.363 176.300 0.113 0.000 0.978 300 D CA 0.603 54.623 54.000 0.033 0.000 0.921 300 D CB -0.197 40.601 40.800 -0.004 0.000 0.895 300 D HN 0.326 nan 8.370 nan 0.000 0.494 301 L N 0.678 121.975 121.223 0.124 0.000 2.095 301 L HA -0.107 4.233 4.340 0.000 0.000 0.204 301 L C 2.734 179.684 176.870 0.134 0.000 1.080 301 L CA 0.667 55.575 54.840 0.114 0.000 0.759 301 L CB -0.267 41.847 42.059 0.092 0.000 0.914 301 L HN 0.015 nan 8.230 nan 0.000 0.439 302 V N -4.303 115.704 119.914 0.156 0.000 2.453 302 V HA -0.175 3.945 4.120 0.000 0.000 0.247 302 V C 2.241 178.354 176.094 0.032 0.000 1.048 302 V CA 1.112 63.469 62.300 0.096 0.000 1.049 302 V CB -0.941 30.935 31.823 0.089 0.000 0.672 302 V HN 0.143 nan 8.190 nan 0.000 0.457 303 F N 1.917 121.793 119.950 -0.123 0.000 2.293 303 F HA -0.028 4.499 4.527 0.000 0.000 0.300 303 F C 2.573 178.242 175.800 -0.219 0.000 1.086 303 F CA 1.886 59.729 58.000 -0.262 0.000 1.375 303 F CB -0.963 37.914 39.000 -0.205 0.000 1.045 303 F HN 0.134 nan 8.300 nan 0.000 0.516 304 T N -0.282 114.324 114.554 0.087 0.000 2.737 304 T HA -0.200 4.150 4.350 0.000 0.000 0.265 304 T C 1.821 176.533 174.700 0.021 0.000 1.038 304 T CA 1.214 63.344 62.100 0.049 0.000 1.144 304 T CB -0.665 68.250 68.868 0.079 0.000 0.866 304 T HN 0.190 nan 8.240 nan 0.000 0.434 305 F N 2.186 122.084 119.950 -0.087 0.000 2.126 305 F HA -0.078 4.449 4.527 -0.000 0.000 0.299 305 F C 2.448 178.157 175.800 -0.151 0.000 1.096 305 F CA 1.026 58.968 58.000 -0.096 0.000 1.255 305 F CB -0.627 38.324 39.000 -0.082 0.000 0.997 305 F HN 0.143 nan 8.300 nan 0.000 0.479 306 A N 0.462 123.227 122.820 -0.092 0.000 1.892 306 A HA -0.283 4.037 4.320 0.000 0.000 0.218 306 A C 2.178 179.609 177.584 -0.255 0.000 1.188 306 A CA 2.230 54.081 52.037 -0.311 0.000 0.631 306 A CB -1.077 17.389 19.000 -0.890 0.000 0.822 306 A HN 0.575 nan 8.150 nan 0.000 0.447 307 N N -0.713 117.844 118.700 -0.239 0.000 2.171 307 N HA -0.137 4.603 4.740 0.000 0.000 0.184 307 N C 1.899 177.344 175.510 -0.109 0.000 1.021 307 N CA 1.326 54.331 53.050 -0.076 0.000 0.854 307 N CB -0.306 38.167 38.487 -0.022 0.000 0.994 307 N HN 0.639 nan 8.380 nan 0.000 0.426 308 Q N 0.296 119.989 119.800 -0.179 0.000 2.308 308 Q HA -0.109 4.231 4.340 0.000 0.000 0.209 308 Q C 1.644 177.468 176.000 -0.294 0.000 0.985 308 Q CA 0.835 56.500 55.803 -0.229 0.000 0.881 308 Q CB 0.061 28.621 28.738 -0.296 0.000 0.917 308 Q HN 0.186 nan 8.270 nan 0.000 0.443 309 L N -0.347 120.676 121.223 -0.333 0.000 2.162 309 L HA -0.066 4.274 4.340 0.000 0.000 0.205 309 L C 1.822 178.615 176.870 -0.128 0.000 1.086 309 L CA 1.173 55.842 54.840 -0.284 0.000 0.778 309 L CB -0.401 41.479 42.059 -0.298 0.000 0.928 309 L HN 0.212 nan 8.230 nan 0.000 0.446 310 L N -0.044 121.140 121.223 -0.065 0.000 1.997 310 L HA -0.256 4.084 4.340 0.000 0.000 0.216 310 L C -0.159 176.695 176.870 -0.026 0.000 1.074 310 L CA 1.713 56.543 54.840 -0.016 0.000 0.763 310 L CB -2.111 39.964 42.059 0.027 0.000 0.890 310 L HN 0.213 nan 8.230 nan 0.000 0.434 311 P HA -0.180 nan 4.420 nan 0.000 0.220 311 P C 1.557 178.836 177.300 -0.034 0.000 1.144 311 P CA 1.113 64.196 63.100 -0.027 0.000 0.800 311 P CB 0.047 31.728 31.700 -0.031 0.000 0.772 312 L N -0.769 120.419 121.223 -0.058 0.000 2.313 312 L HA -0.026 4.314 4.340 0.000 0.000 0.214 312 L C 0.684 177.538 176.870 -0.026 0.000 1.119 312 L CA 0.887 55.691 54.840 -0.059 0.000 0.809 312 L CB -1.562 40.444 42.059 -0.089 0.000 0.933 312 L HN 0.068 nan 8.230 nan 0.000 0.449 313 E N -0.184 120.006 120.200 -0.016 0.000 2.149 313 E HA -0.272 4.078 4.350 0.000 0.000 0.191 313 E C 0.246 176.855 176.600 0.015 0.000 1.384 313 E CA 0.089 56.492 56.400 0.004 0.000 0.698 313 E CB -1.421 28.287 29.700 0.014 0.000 1.086 313 E HN 0.458 nan 8.360 nan 0.000 0.338 314 M N 1.040 120.643 119.600 0.004 0.000 2.103 314 M HA 0.116 4.596 4.480 0.000 0.000 0.291 314 M C 0.794 177.111 176.300 0.028 0.000 1.216 314 M CA 0.374 55.680 55.300 0.010 0.000 1.132 314 M CB 0.302 32.893 32.600 -0.016 0.000 1.396 314 M HN 0.233 nan 8.290 nan 0.000 0.479 315 D N -1.050 119.367 120.400 0.028 0.000 2.687 315 D HA 0.245 4.885 4.640 0.000 0.000 0.264 315 D C -0.227 176.088 176.300 0.025 0.000 1.091 315 D CA -0.518 53.510 54.000 0.047 0.000 1.123 315 D CB 0.374 41.226 40.800 0.087 0.000 1.407 315 D HN 0.422 nan 8.370 nan 0.000 0.591 316 D N -0.767 119.675 120.400 0.071 0.000 2.123 316 D HA -0.136 4.504 4.640 0.000 0.000 0.196 316 D C 1.903 178.221 176.300 0.030 0.000 0.992 316 D CA 2.827 56.911 54.000 0.140 0.000 0.833 316 D CB -0.557 40.357 40.800 0.190 0.000 0.954 316 D HN 0.623 nan 8.370 nan 0.000 0.455 317 T N -0.957 113.555 114.554 -0.071 0.000 2.821 317 T HA -0.126 4.224 4.350 0.000 0.000 0.267 317 T C 1.734 176.248 174.700 -0.311 0.000 1.046 317 T CA 1.297 63.264 62.100 -0.221 0.000 1.139 317 T CB -0.153 68.457 68.868 -0.430 0.000 0.871 317 T HN 0.136 nan 8.240 nan 0.000 0.454 318 E N 0.419 120.434 120.200 -0.309 0.000 2.031 318 E HA -0.082 4.268 4.350 0.000 0.000 0.193 318 E C 2.500 178.996 176.600 -0.173 0.000 0.994 318 E CA 1.750 58.021 56.400 -0.215 0.000 0.800 318 E CB -0.412 29.224 29.700 -0.107 0.000 0.752 318 E HN 0.457 nan 8.360 nan 0.000 0.447 319 T N 0.159 114.596 114.554 -0.195 0.000 2.849 319 T HA -0.125 4.225 4.350 0.000 0.000 0.270 319 T C 1.717 176.120 174.700 -0.496 0.000 1.066 319 T CA 1.069 62.987 62.100 -0.303 0.000 1.130 319 T CB -0.398 68.285 68.868 -0.308 0.000 0.864 319 T HN 0.375 nan 8.240 nan 0.000 0.481 320 G N 1.040 109.566 108.800 -0.458 0.000 2.394 320 G HA2 -0.051 3.909 3.960 0.000 0.000 0.214 320 G HA3 -0.051 3.909 3.960 0.000 0.000 0.214 320 G C 1.471 176.365 174.900 -0.009 0.000 1.176 320 G CA 0.220 45.156 45.100 -0.273 0.000 0.786 320 G HN 0.410 nan 8.290 nan 0.000 0.533 321 L N -0.065 121.128 121.223 -0.050 0.000 1.970 321 L HA -0.055 4.285 4.340 0.000 0.000 0.212 321 L C 2.868 179.746 176.870 0.013 0.000 1.071 321 L CA 0.777 55.616 54.840 -0.002 0.000 0.751 321 L CB -0.557 41.477 42.059 -0.042 0.000 0.889 321 L HN 0.153 nan 8.230 nan 0.000 0.432 322 L N -0.497 120.707 121.223 -0.032 0.000 1.997 322 L HA -0.322 4.018 4.340 0.000 0.000 0.216 322 L C 2.777 179.635 176.870 -0.021 0.000 1.074 322 L CA 1.960 56.787 54.840 -0.022 0.000 0.763 322 L CB -0.362 41.669 42.059 -0.047 0.000 0.890 322 L HN 0.341 nan 8.230 nan 0.000 0.434 323 S N -0.238 115.414 115.700 -0.079 0.000 2.365 323 S HA -0.233 4.237 4.470 0.000 0.000 0.225 323 S C 2.003 176.672 174.600 0.114 0.000 1.039 323 S CA 1.385 59.537 58.200 -0.081 0.000 1.033 323 S CB -0.413 62.583 63.200 -0.340 0.000 0.887 323 S HN 0.611 nan 8.310 nan 0.000 0.447 324 A N 0.868 123.835 122.820 0.246 0.000 2.070 324 A HA 0.017 4.337 4.320 0.000 0.000 0.220 324 A C 1.956 179.604 177.584 0.107 0.000 1.159 324 A CA 1.000 53.168 52.037 0.218 0.000 0.656 324 A CB -0.644 18.441 19.000 0.142 0.000 0.800 324 A HN 0.541 nan 8.150 nan 0.000 0.453 325 I N -1.362 119.255 120.570 0.079 0.000 2.876 325 I HA -0.169 4.001 4.170 0.000 0.000 0.264 325 I C 1.997 178.145 176.117 0.050 0.000 1.204 325 I CA 0.285 61.621 61.300 0.061 0.000 1.485 325 I CB -0.198 37.834 38.000 0.054 0.000 1.103 325 I HN 0.346 nan 8.210 nan 0.000 0.446 326 C N 0.066 119.392 119.300 0.043 0.000 2.505 326 C HA -0.025 4.435 4.460 0.000 0.000 0.279 326 C C 2.625 177.644 174.990 0.049 0.000 1.316 326 C CA 0.031 59.066 59.018 0.028 0.000 1.720 326 C CB -0.538 27.203 27.740 0.002 0.000 2.050 326 C HN 0.461 nan 8.230 nan 0.000 0.493 327 L N 1.106 122.372 121.223 0.072 0.000 1.994 327 L HA 0.105 4.445 4.340 0.000 0.000 0.208 327 L C 0.887 177.835 176.870 0.129 0.000 1.071 327 L CA 2.015 56.912 54.840 0.096 0.000 0.745 327 L CB -0.546 41.569 42.059 0.093 0.000 0.892 327 L HN 0.145 nan 8.230 nan 0.000 0.431 328 I N 1.256 121.900 120.570 0.123 0.000 2.278 328 I HA 0.064 4.234 4.170 0.000 0.000 0.300 328 I C -0.203 175.963 176.117 0.082 0.000 1.174 328 I CA 0.121 61.497 61.300 0.127 0.000 1.347 328 I CB -1.074 36.995 38.000 0.115 0.000 1.473 328 I HN 0.233 nan 8.210 nan 0.000 0.595 329 C N 4.099 123.442 119.300 0.072 0.000 2.482 329 C HA 0.711 5.171 4.460 0.000 0.000 0.317 329 C C 1.378 176.390 174.990 0.036 0.000 1.197 329 C CA -0.420 58.626 59.018 0.047 0.000 1.432 329 C CB 1.014 28.777 27.740 0.039 0.000 2.062 329 C HN 0.900 nan 8.230 nan 0.000 0.471 330 G N 2.789 111.604 108.800 0.026 0.000 3.141 330 G HA2 0.080 4.040 3.960 0.000 0.000 0.218 330 G HA3 0.080 4.040 3.960 0.000 0.000 0.218 330 G C 0.634 175.541 174.900 0.011 0.000 1.170 330 G CA 0.324 45.434 45.100 0.017 0.000 0.769 330 G HN 0.811 nan 8.290 nan 0.000 0.546 331 D N 0.665 121.072 120.400 0.012 0.000 2.201 331 D HA 0.016 4.656 4.640 0.000 0.000 0.209 331 D C 1.086 177.389 176.300 0.005 0.000 0.961 331 D CA 0.053 54.058 54.000 0.007 0.000 0.861 331 D CB 0.024 40.828 40.800 0.006 0.000 0.997 331 D HN -0.045 nan 8.370 nan 0.000 0.486 332 R N 2.956 123.461 120.500 0.009 0.000 2.543 332 R HA -0.104 4.236 4.340 0.000 0.000 0.280 332 R C 0.710 177.011 176.300 0.002 0.000 0.885 332 R CA 0.293 56.398 56.100 0.007 0.000 1.130 332 R CB -0.778 29.532 30.300 0.015 0.000 0.871 332 R HN 0.418 nan 8.270 nan 0.000 0.424 333 Q N 1.858 121.657 119.800 -0.002 0.000 2.392 333 Q HA 0.099 4.439 4.340 0.000 0.000 0.262 333 Q C -0.492 175.505 176.000 -0.006 0.000 1.003 333 Q CA -0.336 55.463 55.803 -0.006 0.000 0.888 333 Q CB 0.605 29.337 28.738 -0.010 0.000 1.260 333 Q HN 0.470 nan 8.270 nan 0.000 0.435 334 D N -0.008 120.388 120.400 -0.007 0.000 3.027 334 D HA -0.123 4.517 4.640 0.000 0.000 0.219 334 D C -1.046 175.248 176.300 -0.009 0.000 1.110 334 D CA 0.556 54.551 54.000 -0.008 0.000 0.841 334 D CB -1.550 39.246 40.800 -0.007 0.000 1.096 334 D HN 0.511 nan 8.370 nan 0.000 0.435 335 L N 0.796 122.013 121.223 -0.009 0.000 2.264 335 L HA 0.238 4.578 4.340 0.000 0.000 0.289 335 L C 1.794 178.654 176.870 -0.016 0.000 1.044 335 L CA -0.365 54.468 54.840 -0.013 0.000 0.807 335 L CB 1.087 43.140 42.059 -0.009 0.000 1.192 335 L HN -0.063 nan 8.230 nan 0.000 0.425 336 E N 1.724 121.911 120.200 -0.022 0.000 2.047 336 E HA -0.150 4.200 4.350 0.000 0.000 0.191 336 E C 0.269 176.855 176.600 -0.022 0.000 0.987 336 E CA 1.257 57.644 56.400 -0.022 0.000 0.799 336 E CB 0.251 29.934 29.700 -0.028 0.000 0.752 336 E HN 0.616 nan 8.360 nan 0.000 0.449 337 E N 0.343 120.526 120.200 -0.028 0.000 2.651 337 E HA 0.063 4.413 4.350 0.000 0.000 0.213 337 E C -1.920 174.668 176.600 -0.020 0.000 1.028 337 E CA -1.083 55.302 56.400 -0.025 0.000 1.183 337 E CB 0.649 30.329 29.700 -0.034 0.000 1.188 337 E HN 0.154 nan 8.360 nan 0.000 0.444 338 P HA -0.367 nan 4.420 nan 0.000 0.224 338 P C 1.361 178.658 177.300 -0.005 0.000 1.130 338 P CA 1.990 65.086 63.100 -0.008 0.000 0.976 338 P CB -0.341 31.357 31.700 -0.005 0.000 0.781 339 T N -0.682 113.870 114.554 -0.005 0.000 2.778 339 T HA -0.207 4.143 4.350 0.000 0.000 0.269 339 T C 1.888 176.587 174.700 -0.003 0.000 1.050 339 T CA 2.065 64.164 62.100 -0.002 0.000 1.137 339 T CB -0.553 68.314 68.868 -0.002 0.000 0.860 339 T HN 0.320 nan 8.240 nan 0.000 0.468 340 K N 0.864 121.258 120.400 -0.009 0.000 2.001 340 K HA -0.020 4.300 4.320 0.000 0.000 0.208 340 K C 2.193 178.787 176.600 -0.009 0.000 1.048 340 K CA 0.991 57.271 56.287 -0.013 0.000 0.932 340 K CB -0.395 32.091 32.500 -0.024 0.000 0.715 340 K HN 0.159 nan 8.250 nan 0.000 0.437 341 V N 1.595 121.502 119.914 -0.011 0.000 2.594 341 V HA -0.224 3.896 4.120 0.000 0.000 0.253 341 V C 1.506 177.609 176.094 0.015 0.000 1.069 341 V CA 2.064 64.363 62.300 -0.001 0.000 1.082 341 V CB -0.543 31.277 31.823 -0.004 0.000 0.680 341 V HN 0.395 nan 8.190 nan 0.000 0.469 342 D N -0.166 120.241 120.400 0.011 0.000 2.091 342 D HA -0.114 4.526 4.640 0.000 0.000 0.199 342 D C 2.237 178.550 176.300 0.021 0.000 0.980 342 D CA 0.979 54.989 54.000 0.017 0.000 0.831 342 D CB -0.076 40.732 40.800 0.013 0.000 0.987 342 D HN 0.182 nan 8.370 nan 0.000 0.460 343 K N -0.111 120.298 120.400 0.015 0.000 2.288 343 K HA 0.030 4.350 4.320 0.000 0.000 0.201 343 K C 1.598 178.210 176.600 0.019 0.000 1.048 343 K CA 0.073 56.370 56.287 0.017 0.000 0.956 343 K CB -0.140 32.367 32.500 0.011 0.000 0.746 343 K HN 0.055 nan 8.250 nan 0.000 0.461 344 L N 1.342 122.576 121.223 0.018 0.000 2.131 344 L HA -0.168 4.172 4.340 0.000 0.000 0.210 344 L C 1.692 178.582 176.870 0.035 0.000 1.092 344 L CA 1.771 56.624 54.840 0.023 0.000 0.759 344 L CB -0.410 41.662 42.059 0.022 0.000 0.903 344 L HN 0.337 nan 8.230 nan 0.000 0.435 345 Q N -1.870 117.953 119.800 0.039 0.000 2.280 345 Q HA 0.030 4.370 4.340 0.000 0.000 0.201 345 Q C 1.349 177.378 176.000 0.047 0.000 0.890 345 Q CA 0.252 56.084 55.803 0.047 0.000 0.947 345 Q CB -0.089 28.681 28.738 0.053 0.000 1.081 345 Q HN 0.542 nan 8.270 nan 0.000 0.502 346 E N 1.563 121.786 120.200 0.039 0.000 2.047 346 E HA -0.094 4.256 4.350 0.000 0.000 0.191 346 E C -0.709 175.916 176.600 0.041 0.000 0.987 346 E CA 1.242 57.666 56.400 0.041 0.000 0.799 346 E CB -0.515 29.203 29.700 0.031 0.000 0.752 346 E HN 0.521 nan 8.360 nan 0.000 0.449 347 P HA -0.105 nan 4.420 nan 0.000 0.218 347 P C 1.744 179.065 177.300 0.034 0.000 1.152 347 P CA 0.959 64.076 63.100 0.027 0.000 0.826 347 P CB -0.069 31.644 31.700 0.021 0.000 0.790 348 L N -1.083 120.165 121.223 0.042 0.000 2.013 348 L HA -0.205 4.135 4.340 0.000 0.000 0.212 348 L C 2.601 179.516 176.870 0.074 0.000 1.073 348 L CA 1.280 56.150 54.840 0.050 0.000 0.753 348 L CB -1.433 40.658 42.059 0.054 0.000 0.890 348 L HN -0.054 nan 8.230 nan 0.000 0.432 349 L N -0.362 120.918 121.223 0.094 0.000 2.131 349 L HA -0.183 4.157 4.340 0.000 0.000 0.210 349 L C 2.505 179.443 176.870 0.113 0.000 1.092 349 L CA 1.524 56.462 54.840 0.163 0.000 0.759 349 L CB -0.751 41.408 42.059 0.165 0.000 0.903 349 L HN 0.191 nan 8.230 nan 0.000 0.435 350 E N -0.728 119.493 120.200 0.035 0.000 2.051 350 E HA -0.018 4.332 4.350 0.000 0.000 0.189 350 E C 2.279 178.840 176.600 -0.066 0.000 0.979 350 E CA 1.101 57.478 56.400 -0.039 0.000 0.803 350 E CB -0.262 29.430 29.700 -0.012 0.000 0.761 350 E HN 0.333 nan 8.360 nan 0.000 0.451 351 A N 0.808 123.623 122.820 -0.008 0.000 1.851 351 A HA -0.206 4.114 4.320 0.000 0.000 0.216 351 A C 2.222 179.816 177.584 0.017 0.000 1.195 351 A CA 1.796 53.843 52.037 0.017 0.000 0.622 351 A CB -1.074 17.946 19.000 0.032 0.000 0.831 351 A HN 0.350 nan 8.150 nan 0.000 0.444 352 L N -0.064 121.173 121.223 0.022 0.000 2.081 352 L HA -0.201 4.139 4.340 0.000 0.000 0.212 352 L C 2.300 179.116 176.870 -0.089 0.000 1.080 352 L CA 2.770 57.644 54.840 0.056 0.000 0.754 352 L CB -0.488 41.683 42.059 0.186 0.000 0.893 352 L HN 0.529 nan 8.230 nan 0.000 0.433 353 K N -0.782 119.326 120.400 -0.486 0.000 1.984 353 K HA -0.149 4.171 4.320 0.000 0.000 0.209 353 K C 2.042 178.382 176.600 -0.433 0.000 1.046 353 K CA 1.484 57.091 56.287 -1.133 0.000 0.934 353 K CB -0.094 31.559 32.500 -1.412 0.000 0.717 353 K HN 0.221 nan 8.250 nan 0.000 0.438 354 I N 1.098 121.524 120.570 -0.240 0.000 2.069 354 I HA -0.314 3.856 4.170 0.000 0.000 0.237 354 I C 2.397 178.494 176.117 -0.033 0.000 1.053 354 I CA 1.520 62.754 61.300 -0.111 0.000 1.311 354 I CB -1.471 36.494 38.000 -0.058 0.000 1.030 354 I HN 0.285 nan 8.210 nan 0.000 0.398 355 Y N 1.511 121.759 120.300 -0.086 0.000 2.102 355 Y HA -0.264 4.286 4.550 -0.000 0.000 0.280 355 Y C 2.607 178.491 175.900 -0.027 0.000 1.178 355 Y CA 1.773 59.848 58.100 -0.041 0.000 1.146 355 Y CB -0.457 37.992 38.460 -0.019 0.000 0.968 355 Y HN 0.123 nan 8.280 nan 0.000 0.504 356 I N -0.633 120.109 120.570 0.286 0.000 2.315 356 I HA -0.289 3.881 4.170 0.000 0.000 0.248 356 I C 2.379 178.546 176.117 0.083 0.000 1.117 356 I CA 0.973 62.405 61.300 0.221 0.000 1.404 356 I CB -0.397 37.718 38.000 0.192 0.000 1.071 356 I HN 0.153 nan 8.210 nan 0.000 0.419 357 R N 1.277 121.788 120.500 0.019 0.000 2.066 357 R HA -0.093 4.247 4.340 0.000 0.000 0.232 357 R C 2.188 178.468 176.300 -0.033 0.000 1.131 357 R CA 1.111 57.207 56.100 -0.006 0.000 0.955 357 R CB -0.628 29.645 30.300 -0.044 0.000 0.851 357 R HN 0.326 nan 8.270 nan 0.000 0.432 358 K N 0.489 120.840 120.400 -0.081 0.000 2.057 358 K HA -0.103 4.217 4.320 0.000 0.000 0.206 358 K C 2.041 178.561 176.600 -0.133 0.000 1.050 358 K CA 0.854 57.071 56.287 -0.117 0.000 0.935 358 K CB -0.278 32.120 32.500 -0.169 0.000 0.715 358 K HN 0.146 nan 8.250 nan 0.000 0.439 359 R N 0.525 120.920 120.500 -0.175 0.000 2.148 359 R HA -0.000 4.340 4.340 0.000 0.000 0.223 359 R C 0.424 176.704 176.300 -0.033 0.000 1.088 359 R CA 0.737 56.755 56.100 -0.137 0.000 0.985 359 R CB 0.368 30.585 30.300 -0.139 0.000 0.880 359 R HN -0.109 nan 8.270 nan 0.000 0.451 360 R N -0.594 119.905 120.500 -0.002 0.000 2.701 360 R HA 0.198 4.538 4.340 0.000 0.000 0.281 360 R C -2.306 174.016 176.300 0.036 0.000 1.367 360 R CA -1.864 54.253 56.100 0.028 0.000 1.510 360 R CB 0.990 31.322 30.300 0.054 0.000 1.306 360 R HN 0.088 nan 8.270 nan 0.000 0.682 361 P HA -0.262 nan 4.420 nan 0.000 0.219 361 P C 1.330 178.651 177.300 0.035 0.000 1.158 361 P CA 2.040 65.151 63.100 0.018 0.000 0.895 361 P CB 0.228 31.929 31.700 0.001 0.000 0.792 362 S N -1.421 114.300 115.700 0.034 0.000 2.469 362 S HA -0.110 4.360 4.470 0.000 0.000 0.238 362 S C 0.682 175.318 174.600 0.061 0.000 0.998 362 S CA 0.796 59.016 58.200 0.034 0.000 0.957 362 S CB -0.798 62.416 63.200 0.024 0.000 0.764 362 S HN 0.258 nan 8.310 nan 0.000 0.514 363 K N 1.934 122.410 120.400 0.126 0.000 2.606 363 K HA 0.307 4.627 4.320 0.000 0.000 0.196 363 K C -2.580 174.221 176.600 0.336 0.000 1.048 363 K CA -1.804 54.662 56.287 0.298 0.000 1.017 363 K CB 1.566 34.266 32.500 0.333 0.000 1.413 363 K HN 0.138 nan 8.250 nan 0.000 0.568 364 P HA -0.133 nan 4.420 nan 0.000 0.241 364 P C 0.394 177.852 177.300 0.263 0.000 1.191 364 P CA 0.798 64.024 63.100 0.209 0.000 0.771 364 P CB 0.011 31.787 31.700 0.128 0.000 0.929 365 H N -1.987 117.126 119.070 0.072 0.000 2.547 365 H HA 0.257 4.813 4.556 -0.000 0.000 0.274 365 H C 1.183 176.552 175.328 0.069 0.000 1.024 365 H CA -0.101 55.987 56.048 0.067 0.000 1.155 365 H CB -0.563 29.221 29.762 0.037 0.000 1.344 365 H HN 0.047 nan 8.280 nan 0.000 0.598 366 M N -0.313 119.166 119.600 -0.202 0.000 2.509 366 M HA 0.050 4.530 4.480 0.000 0.000 0.250 366 M C 1.554 177.867 176.300 0.021 0.000 1.132 366 M CA 0.090 55.267 55.300 -0.205 0.000 1.080 366 M CB -0.557 31.973 32.600 -0.116 0.000 1.408 366 M HN 0.289 nan 8.290 nan 0.000 0.484 367 F N 3.293 123.212 119.950 -0.051 0.000 2.094 367 F HA -0.010 4.516 4.527 -0.000 0.000 0.291 367 F C -0.595 175.192 175.800 -0.021 0.000 1.109 367 F CA 1.013 59.004 58.000 -0.014 0.000 1.221 367 F CB -1.125 37.883 39.000 0.014 0.000 1.014 367 F HN 0.016 nan 8.300 nan 0.000 0.473 368 P HA -0.210 nan 4.420 nan 0.000 0.217 368 P C 1.276 178.420 177.300 -0.259 0.000 1.150 368 P CA 1.518 64.362 63.100 -0.425 0.000 0.832 368 P CB -0.267 31.326 31.700 -0.178 0.000 0.787 369 K N 0.027 120.327 120.400 -0.167 0.000 2.113 369 K HA -0.101 4.219 4.320 0.000 0.000 0.208 369 K C 2.163 178.682 176.600 -0.134 0.000 1.047 369 K CA 1.207 57.407 56.287 -0.145 0.000 0.928 369 K CB -0.491 31.891 32.500 -0.197 0.000 0.716 369 K HN 0.254 nan 8.250 nan 0.000 0.446 370 I N 0.156 120.650 120.570 -0.125 0.000 3.035 370 I HA -0.182 3.988 4.170 0.000 0.000 0.271 370 I C 2.090 178.151 176.117 -0.094 0.000 1.190 370 I CA 0.004 61.250 61.300 -0.089 0.000 1.472 370 I CB 0.043 38.022 38.000 -0.036 0.000 1.116 370 I HN 0.027 nan 8.210 nan 0.000 0.443 371 L N 0.579 121.694 121.223 -0.180 0.000 2.093 371 L HA -0.099 4.241 4.340 0.000 0.000 0.208 371 L C 2.193 178.983 176.870 -0.133 0.000 1.085 371 L CA 1.871 56.587 54.840 -0.207 0.000 0.755 371 L CB -0.364 41.402 42.059 -0.488 0.000 0.904 371 L HN 0.136 nan 8.230 nan 0.000 0.435 372 M N -0.821 118.697 119.600 -0.136 0.000 2.630 372 M HA -0.064 4.416 4.480 0.000 0.000 0.254 372 M C 1.732 178.019 176.300 -0.022 0.000 1.092 372 M CA 0.766 56.019 55.300 -0.078 0.000 1.087 372 M CB -0.794 31.757 32.600 -0.082 0.000 1.453 372 M HN 0.209 nan 8.290 nan 0.000 0.509 373 K N 0.469 120.864 120.400 -0.008 0.000 2.209 373 K HA -0.013 4.307 4.320 0.000 0.000 0.204 373 K C 1.833 178.533 176.600 0.167 0.000 1.048 373 K CA 0.899 57.233 56.287 0.078 0.000 0.940 373 K CB -0.334 32.188 32.500 0.037 0.000 0.729 373 K HN 0.388 nan 8.250 nan 0.000 0.451 374 I N 1.050 121.664 120.570 0.074 0.000 2.315 374 I HA -0.313 3.857 4.170 0.000 0.000 0.251 374 I C 2.022 178.159 176.117 0.033 0.000 1.125 374 I CA 1.307 62.633 61.300 0.043 0.000 1.392 374 I CB -0.331 37.673 38.000 0.007 0.000 1.065 374 I HN 0.152 nan 8.210 nan 0.000 0.424 375 T N 0.174 114.750 114.554 0.036 0.000 2.777 375 T HA -0.159 4.191 4.350 0.000 0.000 0.266 375 T C 1.246 175.973 174.700 0.045 0.000 1.040 375 T CA 1.806 63.922 62.100 0.027 0.000 1.141 375 T CB -0.342 68.535 68.868 0.016 0.000 0.868 375 T HN 0.441 nan 8.240 nan 0.000 0.444 376 D N 0.841 121.303 120.400 0.103 0.000 2.269 376 D HA 0.029 4.669 4.640 0.000 0.000 0.208 376 D C 1.795 178.119 176.300 0.041 0.000 0.963 376 D CA 0.102 54.175 54.000 0.122 0.000 0.864 376 D CB -0.264 40.687 40.800 0.251 0.000 0.936 376 D HN 0.116 nan 8.370 nan 0.000 0.505 377 L N 0.896 122.120 121.223 0.002 0.000 1.994 377 L HA -0.080 4.260 4.340 0.000 0.000 0.208 377 L C 2.015 178.792 176.870 -0.154 0.000 1.071 377 L CA 1.739 56.438 54.840 -0.235 0.000 0.745 377 L CB -0.258 41.695 42.059 -0.177 0.000 0.892 377 L HN -0.124 nan 8.230 nan 0.000 0.431 378 R N -1.409 119.048 120.500 -0.072 0.000 2.152 378 R HA -0.107 4.233 4.340 0.000 0.000 0.232 378 R C 2.282 178.560 176.300 -0.038 0.000 1.117 378 R CA 1.159 57.229 56.100 -0.049 0.000 0.981 378 R CB -0.375 29.909 30.300 -0.025 0.000 0.870 378 R HN 0.355 nan 8.270 nan 0.000 0.451 379 S N 1.103 116.786 115.700 -0.028 0.000 2.353 379 S HA -0.116 4.354 4.470 0.000 0.000 0.222 379 S C 1.970 176.556 174.600 -0.024 0.000 1.035 379 S CA 1.320 59.513 58.200 -0.013 0.000 1.025 379 S CB -0.150 63.054 63.200 0.007 0.000 0.902 379 S HN 0.241 nan 8.310 nan 0.000 0.440 380 I N 2.050 122.589 120.570 -0.051 0.000 2.179 380 I HA -0.150 4.020 4.170 0.000 0.000 0.242 380 I C 2.445 178.534 176.117 -0.046 0.000 1.088 380 I CA 1.367 62.636 61.300 -0.052 0.000 1.357 380 I CB -0.901 37.038 38.000 -0.103 0.000 1.051 380 I HN 0.301 nan 8.210 nan 0.000 0.409 381 S N 1.426 117.085 115.700 -0.068 0.000 2.500 381 S HA -0.019 4.451 4.470 0.000 0.000 0.239 381 S C 1.985 176.570 174.600 -0.025 0.000 0.989 381 S CA 0.701 58.873 58.200 -0.048 0.000 0.951 381 S CB -0.466 62.699 63.200 -0.058 0.000 0.759 381 S HN 0.472 nan 8.310 nan 0.000 0.523 382 A N 2.773 125.581 122.820 -0.020 0.000 1.831 382 A HA 0.107 4.427 4.320 0.000 0.000 0.213 382 A C 2.129 179.713 177.584 -0.000 0.000 1.223 382 A CA 1.145 53.177 52.037 -0.007 0.000 0.604 382 A CB -0.686 18.312 19.000 -0.004 0.000 0.878 382 A HN 0.445 nan 8.150 nan 0.000 0.450 383 K N -0.003 120.397 120.400 0.001 0.000 2.362 383 K HA -0.104 4.216 4.320 0.000 0.000 0.202 383 K C 1.772 178.370 176.600 -0.004 0.000 1.045 383 K CA 0.858 57.147 56.287 0.004 0.000 0.936 383 K CB -0.357 32.149 32.500 0.010 0.000 0.747 383 K HN 0.524 nan 8.250 nan 0.000 0.467 384 G N 0.927 109.722 108.800 -0.008 0.000 2.454 384 G HA2 -0.232 3.728 3.960 0.000 0.000 0.214 384 G HA3 -0.232 3.728 3.960 0.000 0.000 0.214 384 G C 1.582 176.472 174.900 -0.016 0.000 1.217 384 G CA 0.689 45.779 45.100 -0.016 0.000 0.799 384 G HN 0.332 nan 8.290 nan 0.000 0.538 385 A N 0.589 123.406 122.820 -0.005 0.000 2.032 385 A HA -0.087 4.233 4.320 0.000 0.000 0.221 385 A C 2.134 179.723 177.584 0.009 0.000 1.165 385 A CA 2.119 54.159 52.037 0.004 0.000 0.645 385 A CB -0.408 18.597 19.000 0.009 0.000 0.807 385 A HN 0.522 nan 8.150 nan 0.000 0.453 386 E N -1.228 118.977 120.200 0.009 0.000 2.107 386 E HA -0.175 4.175 4.350 0.000 0.000 0.191 386 E C 2.262 178.848 176.600 -0.024 0.000 0.982 386 E CA 1.032 57.436 56.400 0.008 0.000 0.809 386 E CB -0.063 29.643 29.700 0.010 0.000 0.756 386 E HN 0.477 nan 8.360 nan 0.000 0.459 387 R N 0.794 121.270 120.500 -0.040 0.000 2.115 387 R HA -0.071 4.269 4.340 0.000 0.000 0.226 387 R C 1.964 178.212 176.300 -0.087 0.000 1.100 387 R CA 0.786 56.841 56.100 -0.075 0.000 0.980 387 R CB -0.663 29.579 30.300 -0.095 0.000 0.875 387 R HN 0.001 nan 8.270 nan 0.000 0.445 388 V N 1.073 120.955 119.914 -0.054 0.000 2.380 388 V HA -0.290 3.830 4.120 0.000 0.000 0.251 388 V C 2.094 178.155 176.094 -0.056 0.000 1.063 388 V CA 2.241 64.518 62.300 -0.038 0.000 1.055 388 V CB -0.426 31.396 31.823 -0.001 0.000 0.657 388 V HN 0.352 nan 8.190 nan 0.000 0.455 389 I N -0.069 120.471 120.570 -0.049 0.000 2.729 389 I HA -0.057 4.113 4.170 0.000 0.000 0.256 389 I C 2.595 178.662 176.117 -0.084 0.000 1.115 389 I CA 1.344 62.611 61.300 -0.054 0.000 1.446 389 I CB -1.311 36.675 38.000 -0.024 0.000 1.176 389 I HN 0.394 nan 8.210 nan 0.000 0.446 390 T N 0.314 114.819 114.554 -0.082 0.000 3.052 390 T HA -0.115 4.235 4.350 0.000 0.000 0.270 390 T C 1.669 176.291 174.700 -0.130 0.000 1.147 390 T CA 0.927 62.971 62.100 -0.093 0.000 1.089 390 T CB -0.179 68.641 68.868 -0.080 0.000 0.875 390 T HN 0.294 nan 8.240 nan 0.000 0.541 391 L N 0.735 121.858 121.223 -0.167 0.000 2.433 391 L HA 0.353 4.693 4.340 0.000 0.000 0.200 391 L C 1.950 178.638 176.870 -0.304 0.000 1.059 391 L CA 1.230 55.916 54.840 -0.256 0.000 0.835 391 L CB -0.449 41.426 42.059 -0.306 0.000 1.076 391 L HN 0.381 nan 8.230 nan 0.000 0.481 392 K N -0.281 119.972 120.400 -0.245 0.000 2.795 392 K HA -0.140 4.180 4.320 0.000 0.000 0.223 392 K C 1.007 177.516 176.600 -0.153 0.000 0.965 392 K CA 0.757 56.919 56.287 -0.209 0.000 1.092 392 K CB 0.029 32.464 32.500 -0.108 0.000 0.900 392 K HN 0.190 nan 8.250 nan 0.000 0.483 393 M N 0.730 120.230 119.600 -0.167 0.000 3.127 393 M HA 0.157 4.637 4.480 0.000 0.000 0.228 393 M C 0.915 177.135 176.300 -0.133 0.000 1.558 393 M CA 0.877 56.104 55.300 -0.121 0.000 1.349 393 M CB 0.191 32.729 32.600 -0.103 0.000 1.098 393 M HN 0.236 nan 8.290 nan 0.000 0.582 394 E N 1.195 121.300 120.200 -0.159 0.000 2.396 394 E HA -0.083 4.267 4.350 0.000 0.000 0.200 394 E C 0.239 176.738 176.600 -0.169 0.000 1.023 394 E CA 0.666 56.978 56.400 -0.147 0.000 0.857 394 E CB -0.912 28.697 29.700 -0.152 0.000 0.775 394 E HN 0.613 nan 8.360 nan 0.000 0.525 395 I N -2.203 118.228 120.570 -0.233 0.000 2.291 395 I HA 0.215 4.385 4.170 0.000 0.000 0.292 395 I C -2.043 174.017 176.117 -0.096 0.000 1.064 395 I CA -2.182 58.981 61.300 -0.227 0.000 1.269 395 I CB 1.042 38.792 38.000 -0.416 0.000 1.418 395 I HN -0.313 nan 8.210 nan 0.000 0.485 396 P HA -0.168 nan 4.420 nan 0.000 0.218 396 P C 1.184 178.492 177.300 0.013 0.000 1.150 396 P CA 1.576 64.672 63.100 -0.006 0.000 0.841 396 P CB 0.190 31.898 31.700 0.014 0.000 0.784 397 G N -1.547 107.277 108.800 0.038 0.000 3.199 397 G HA2 0.345 4.305 3.960 0.000 0.000 0.184 397 G HA3 0.345 4.305 3.960 0.000 0.000 0.184 397 G C -0.071 174.858 174.900 0.048 0.000 1.974 397 G CA 0.578 45.712 45.100 0.055 0.000 0.885 397 G HN 0.374 nan 8.290 nan 0.000 0.575 398 S N -1.738 114.011 115.700 0.082 0.000 2.627 398 S HA 0.633 5.103 4.470 0.000 0.000 0.283 398 S C -0.823 173.855 174.600 0.131 0.000 1.127 398 S CA -0.660 57.584 58.200 0.074 0.000 0.863 398 S CB 1.980 65.216 63.200 0.060 0.000 1.121 398 S HN 0.389 nan 8.310 nan 0.000 0.479 399 M N 2.176 121.840 119.600 0.107 0.000 2.120 399 M HA 0.511 4.991 4.480 0.000 0.000 0.354 399 M C -2.647 173.738 176.300 0.142 0.000 1.287 399 M CA -1.963 53.435 55.300 0.164 0.000 1.103 399 M CB 0.114 32.775 32.600 0.100 0.000 1.623 399 M HN 0.465 nan 8.290 nan 0.000 0.471 400 P HA -0.058 nan 4.420 nan 0.000 0.266 400 P C -2.139 175.200 177.300 0.064 0.000 1.180 400 P CA -0.554 62.598 63.100 0.087 0.000 0.765 400 P CB -0.103 31.629 31.700 0.054 0.000 0.806 401 P HA -0.231 nan 4.420 nan 0.000 0.208 401 P C 1.428 178.747 177.300 0.031 0.000 1.180 401 P CA 1.373 64.492 63.100 0.032 0.000 0.935 401 P CB -0.113 31.601 31.700 0.022 0.000 0.785 402 L N -0.511 120.725 121.223 0.022 0.000 2.043 402 L HA -0.159 4.181 4.340 0.000 0.000 0.212 402 L C 2.787 179.673 176.870 0.027 0.000 1.075 402 L CA 1.569 56.422 54.840 0.020 0.000 0.752 402 L CB -1.363 40.703 42.059 0.010 0.000 0.891 402 L HN -0.103 nan 8.230 nan 0.000 0.432 403 I N -1.170 119.420 120.570 0.034 0.000 2.151 403 I HA -0.391 3.779 4.170 0.000 0.000 0.243 403 I C 2.551 178.700 176.117 0.053 0.000 1.080 403 I CA 1.730 63.061 61.300 0.052 0.000 1.339 403 I CB -0.233 37.823 38.000 0.093 0.000 1.039 403 I HN 0.434 nan 8.210 nan 0.000 0.409 404 Q N 1.022 120.855 119.800 0.053 0.000 1.993 404 Q HA -0.277 4.063 4.340 0.000 0.000 0.202 404 Q C 2.062 178.081 176.000 0.033 0.000 0.984 404 Q CA 1.853 57.682 55.803 0.044 0.000 0.837 404 Q CB -0.170 28.593 28.738 0.042 0.000 0.902 404 Q HN 0.348 nan 8.270 nan 0.000 0.423 405 E N -1.338 118.880 120.200 0.030 0.000 2.455 405 E HA -0.181 4.169 4.350 0.000 0.000 0.202 405 E C 1.156 177.772 176.600 0.027 0.000 1.045 405 E CA 0.589 57.005 56.400 0.026 0.000 0.872 405 E CB 0.202 29.917 29.700 0.025 0.000 0.792 405 E HN 0.383 nan 8.360 nan 0.000 0.542 406 M N -1.025 118.592 119.600 0.029 0.000 2.971 406 M HA 0.053 4.533 4.480 0.000 0.000 0.238 406 M C 0.979 177.295 176.300 0.026 0.000 1.582 406 M CA 0.347 55.664 55.300 0.028 0.000 1.223 406 M CB 0.155 32.772 32.600 0.028 0.000 1.238 406 M HN 0.078 nan 8.290 nan 0.000 0.568 407 L N 0.630 121.870 121.223 0.028 0.000 2.653 407 L HA 0.176 4.516 4.340 0.000 0.000 0.232 407 L C 0.450 177.334 176.870 0.022 0.000 1.169 407 L CA 0.483 55.339 54.840 0.025 0.000 0.951 407 L CB -0.450 41.629 42.059 0.033 0.000 1.181 407 L HN 0.188 nan 8.230 nan 0.000 0.460 408 E N -0.965 119.247 120.200 0.021 0.000 2.447 408 E HA 0.611 4.961 4.350 0.000 0.000 0.258 408 E C -0.047 176.560 176.600 0.012 0.000 0.916 408 E CA -0.405 56.007 56.400 0.019 0.000 0.846 408 E CB 0.866 30.579 29.700 0.022 0.000 1.517 408 E HN -0.021 nan 8.360 nan 0.000 0.418 409 N N -0.780 117.926 118.700 0.009 0.000 2.371 409 N HA -0.024 4.716 4.740 0.000 0.000 0.286 409 N C -0.163 175.338 175.510 -0.014 0.000 1.438 409 N CA 0.908 53.959 53.050 0.001 0.000 0.640 409 N CB -2.256 nan 38.487 nan 0.000 0.914 409 N HN 0.653 nan 8.380 nan 0.000 0.495 410 S N -1.011 114.669 115.700 -0.033 0.000 2.800 410 S HA 0.805 5.275 4.470 0.000 0.000 0.266 410 S C 0.894 175.431 174.600 -0.105 0.000 1.029 410 S CA 1.848 60.007 58.200 -0.069 0.000 1.302 410 S CB -0.406 nan 63.200 nan 0.000 1.212 410 S HN 2.693 nan 8.310 nan 0.000 0.683 411 E N 0.617 120.770 120.200 -0.078 0.000 5.642 411 E HA 0.387 4.737 4.350 0.000 0.000 0.186 411 E C 1.439 177.966 176.600 -0.122 0.000 1.588 411 E CA 0.606 56.962 56.400 -0.073 0.000 1.263 411 E CB -2.430 nan 29.700 nan 0.000 1.005 411 E HN 2.403 nan 8.360 nan 0.000 0.322 412 G N 1.656 110.417 108.800 -0.066 0.000 3.311 412 G HA2 0.095 4.055 3.960 0.000 0.000 0.289 412 G HA3 0.095 4.055 3.960 0.000 0.000 0.289 412 G C 0.027 174.859 174.900 -0.113 0.000 0.387 412 G CA 0.655 45.757 45.100 0.004 0.000 1.240 412 G HN 1.848 nan 8.290 nan 0.000 0.368 413 H N 0.897 119.964 119.070 -0.006 0.000 2.473 413 H HA 0.496 5.052 4.556 0.000 0.000 0.327 413 H C 0.696 176.021 175.328 -0.005 0.000 1.105 413 H CA -0.495 55.550 56.048 -0.005 0.000 1.280 413 H CB 0.975 30.733 29.762 -0.007 0.000 1.450 413 H HN 0.655 nan 8.280 nan 0.000 0.492 414 E N 2.822 123.074 120.200 0.088 0.000 2.312 414 E HA 0.221 4.571 4.350 0.000 0.000 0.259 414 E C -1.708 174.921 176.600 0.049 0.000 1.122 414 E CA -1.879 54.551 56.400 0.051 0.000 0.922 414 E CB 0.223 29.936 29.700 0.022 0.000 1.109 414 E HN 0.560 nan 8.360 nan 0.000 0.442 415 P HA 0.148 nan 4.420 nan 0.000 0.279 415 P C -0.975 176.338 177.300 0.022 0.000 1.318 415 P CA -0.043 63.070 63.100 0.021 0.000 0.819 415 P CB -0.118 31.590 31.700 0.014 0.000 0.927 416 L N 1.626 122.863 121.223 0.022 0.000 2.305 416 L HA 0.580 4.920 4.340 0.000 0.000 0.284 416 L C -0.089 176.789 176.870 0.013 0.000 1.013 416 L CA -0.610 54.243 54.840 0.021 0.000 0.819 416 L CB 1.647 43.723 42.059 0.030 0.000 1.227 416 L HN 0.158 nan 8.230 nan 0.000 0.417 417 T N 1.665 116.225 114.554 0.010 0.000 2.913 417 T HA 0.439 4.789 4.350 0.000 0.000 0.297 417 T C -2.048 172.655 174.700 0.006 0.000 1.029 417 T CA -0.979 61.125 62.100 0.007 0.000 1.104 417 T CB 0.076 68.947 68.868 0.005 0.000 0.964 417 T HN 0.586 nan 8.240 nan 0.000 0.532 418 P HA 0.269 nan 4.420 nan 0.000 0.269 418 P C -0.274 177.027 177.300 0.003 0.000 1.209 418 P CA -0.455 62.647 63.100 0.003 0.000 0.776 418 P CB 0.418 32.119 31.700 0.001 0.000 0.876 419 S N 0.000 115.702 115.700 0.003 0.000 2.498 419 S HA 0.000 4.470 4.470 0.000 0.000 0.327 419 S CA 0.000 58.201 58.200 0.002 0.000 1.107 419 S CB 0.000 63.202 63.200 0.003 0.000 0.593 419 S HN 0.000 nan 8.310 nan 0.000 0.517