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 3ipq_1_A DATA FIRST_RESID 205 DATA SEQUENCE QLSPEQLGMI EKLVAAQQXX XXXXXXXXXX XTPWPXXXXX XXXEARQQRF DATA SEQUENCE AHFTELAIVS VQEIVDFAKQ LPGFLQLSRE DQIALLKTSA IEVMLLETSR DATA SEQUENCE RYNPGSESIT FLKDFSYNRE DFAKAGLQVE FINPIFEFSR AMNELQLNDA DATA SEQUENCE EFALLIAISI FSADRPNVQD QLQVERLQHT YVEALHAYVS IHHPHDRLMF DATA SEQUENCE PRMLMKLVSL RTLSSVHSEQ VFALRLQDKK LPPLLSEIWD V 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 205 Q HA 0.000 nan 4.340 nan 0.000 0.214 205 Q C 0.000 175.955 176.000 -0.076 0.000 1.003 205 Q CA 0.000 55.744 55.803 -0.098 0.000 1.022 205 Q CB 0.000 28.693 28.738 -0.075 0.000 1.108 206 L N 3.405 124.594 121.223 -0.057 0.000 2.433 206 L HA 0.551 4.890 4.340 -0.001 0.000 0.275 206 L C -0.104 176.756 176.870 -0.017 0.000 1.128 206 L CA 0.663 55.488 54.840 -0.024 0.000 0.875 206 L CB 0.633 42.694 42.059 0.002 0.000 1.171 206 L HN 0.744 nan 8.230 nan 0.000 0.463 207 S N 4.768 120.459 115.700 -0.015 0.000 2.614 207 S HA 0.450 4.919 4.470 -0.001 0.000 0.265 207 S C -1.806 172.793 174.600 -0.001 0.000 1.303 207 S CA -0.946 57.246 58.200 -0.013 0.000 1.000 207 S CB 0.723 63.911 63.200 -0.020 0.000 0.935 207 S HN 0.578 nan 8.310 nan 0.000 0.551 208 P HA -0.040 nan 4.420 nan 0.000 0.218 208 P C 0.916 178.219 177.300 0.006 0.000 1.149 208 P CA 1.114 64.216 63.100 0.004 0.000 0.817 208 P CB 0.009 31.709 31.700 0.000 0.000 0.785 209 E N -0.456 119.743 120.200 -0.002 0.000 2.072 209 E HA -0.164 4.185 4.350 -0.001 0.000 0.191 209 E C 2.162 178.761 176.600 -0.001 0.000 0.985 209 E CA 1.148 57.545 56.400 -0.005 0.000 0.801 209 E CB -0.801 28.888 29.700 -0.018 0.000 0.750 209 E HN 0.365 nan 8.360 nan 0.000 0.452 210 Q N -0.138 119.662 119.800 0.000 0.000 2.079 210 Q HA -0.123 4.216 4.340 -0.001 0.000 0.200 210 Q C 2.190 178.216 176.000 0.044 0.000 0.974 210 Q CA 0.981 56.792 55.803 0.013 0.000 0.840 210 Q CB -0.185 28.563 28.738 0.016 0.000 0.898 210 Q HN 0.198 nan 8.270 nan 0.000 0.430 211 L N 0.455 121.708 121.223 0.049 0.000 1.989 211 L HA -0.112 4.227 4.340 -0.001 0.000 0.211 211 L C 2.105 179.008 176.870 0.054 0.000 1.071 211 L CA 2.399 57.280 54.840 0.068 0.000 0.749 211 L CB -1.046 41.045 42.059 0.054 0.000 0.890 211 L HN 0.195 nan 8.230 nan 0.000 0.431 212 G N -0.746 108.077 108.800 0.038 0.000 2.418 212 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.217 212 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.217 212 G C 1.605 176.530 174.900 0.041 0.000 1.158 212 G CA 0.945 46.066 45.100 0.034 0.000 0.771 212 G HN 0.408 nan 8.290 nan 0.000 0.545 213 M N 0.551 120.175 119.600 0.040 0.000 2.086 213 M HA -0.014 4.465 4.480 -0.001 0.000 0.261 213 M C 2.545 178.896 176.300 0.084 0.000 1.067 213 M CA 1.432 56.767 55.300 0.057 0.000 1.116 213 M CB -0.608 32.014 32.600 0.037 0.000 1.348 213 M HN 0.284 nan 8.290 nan 0.000 0.407 214 I N 0.259 120.872 120.570 0.072 0.000 2.179 214 I HA -0.310 3.859 4.170 -0.001 0.000 0.242 214 I C 2.158 178.301 176.117 0.043 0.000 1.088 214 I CA 1.431 62.762 61.300 0.052 0.000 1.357 214 I CB -0.524 37.468 38.000 -0.013 0.000 1.051 214 I HN 0.355 nan 8.210 nan 0.000 0.409 215 E N 0.871 121.097 120.200 0.044 0.000 2.118 215 E HA -0.252 4.097 4.350 -0.001 0.000 0.195 215 E C 2.166 178.799 176.600 0.055 0.000 0.992 215 E CA 1.225 57.651 56.400 0.043 0.000 0.804 215 E CB -0.034 29.692 29.700 0.043 0.000 0.741 215 E HN 0.430 nan 8.360 nan 0.000 0.458 216 K N 0.452 120.891 120.400 0.064 0.000 2.057 216 K HA -0.098 4.221 4.320 -0.001 0.000 0.206 216 K C 2.217 178.880 176.600 0.105 0.000 1.050 216 K CA 0.860 57.190 56.287 0.071 0.000 0.935 216 K CB -0.084 32.452 32.500 0.060 0.000 0.715 216 K HN 0.116 nan 8.250 nan 0.000 0.439 217 L N 0.662 121.968 121.223 0.137 0.000 2.012 217 L HA -0.208 4.132 4.340 -0.001 0.000 0.210 217 L C 2.392 179.418 176.870 0.260 0.000 1.073 217 L CA 1.144 56.138 54.840 0.256 0.000 0.748 217 L CB -0.657 41.575 42.059 0.289 0.000 0.891 217 L HN 0.025 nan 8.230 nan 0.000 0.431 218 V N 0.274 120.265 119.914 0.129 0.000 2.295 218 V HA -0.303 3.816 4.120 -0.001 0.000 0.246 218 V C 2.792 178.921 176.094 0.059 0.000 1.049 218 V CA 1.881 64.219 62.300 0.063 0.000 1.024 218 V CB -0.903 30.932 31.823 0.021 0.000 0.648 218 V HN 0.494 nan 8.190 nan 0.000 0.447 219 A N -0.061 122.799 122.820 0.067 0.000 1.933 219 A HA -0.122 4.197 4.320 -0.001 0.000 0.218 219 A C 2.383 180.011 177.584 0.073 0.000 1.175 219 A CA 2.004 54.074 52.037 0.056 0.000 0.628 219 A CB -0.728 18.302 19.000 0.050 0.000 0.814 219 A HN 0.600 nan 8.150 nan 0.000 0.444 220 A N -0.992 121.903 122.820 0.124 0.000 2.019 220 A HA -0.155 4.164 4.320 -0.001 0.000 0.219 220 A C 2.004 179.674 177.584 0.142 0.000 1.164 220 A CA 1.444 53.579 52.037 0.163 0.000 0.644 220 A CB -0.350 18.801 19.000 0.252 0.000 0.805 220 A HN 0.655 nan 8.150 nan 0.000 0.449 221 Q N -0.599 119.244 119.800 0.072 0.000 2.392 221 Q HA 0.054 4.393 4.340 -0.001 0.000 0.203 221 Q C 0.333 176.310 176.000 -0.039 0.000 0.917 221 Q CA 0.006 55.778 55.803 -0.052 0.000 0.939 221 Q CB 0.184 28.804 28.738 -0.196 0.000 1.063 221 Q HN 0.655 nan 8.270 nan 0.000 0.516 237 P HA 0.208 nan 4.420 nan 0.000 0.277 237 P C -0.527 176.761 177.300 -0.020 0.000 1.240 237 P CA -0.720 62.441 63.100 0.101 0.000 0.798 237 P CB 0.710 32.456 31.700 0.078 0.000 0.979 238 W N 4.639 125.706 121.300 -0.390 0.000 2.253 238 W HA 0.127 4.786 4.660 -0.001 0.000 0.322 238 W C -1.956 174.461 176.519 -0.170 0.000 1.342 238 W CA -1.139 55.941 57.345 -0.441 0.000 1.218 238 W CB 0.383 29.601 29.460 -0.402 0.000 1.205 238 W HN 0.395 nan 8.180 nan 0.000 0.551 249 A N 2.311 125.081 122.820 -0.082 0.000 2.826 249 A HA -0.195 4.125 4.320 -0.001 0.000 0.200 249 A C 1.462 178.946 177.584 -0.166 0.000 0.638 249 A CA 0.863 52.823 52.037 -0.130 0.000 1.921 249 A CB -1.170 17.757 19.000 -0.121 0.000 0.981 249 A HN 0.601 nan 8.150 nan 0.000 0.633 250 R N 0.005 120.439 120.500 -0.109 0.000 2.096 250 R HA -0.187 4.152 4.340 -0.001 0.000 0.240 250 R C 2.142 178.427 176.300 -0.024 0.000 1.139 250 R CA 2.212 58.271 56.100 -0.070 0.000 0.952 250 R CB -0.215 30.062 30.300 -0.038 0.000 0.854 250 R HN 0.654 nan 8.270 nan 0.000 0.436 251 Q N -0.143 119.645 119.800 -0.019 0.000 2.389 251 Q HA -0.126 4.213 4.340 -0.001 0.000 0.204 251 Q C 1.813 177.857 176.000 0.073 0.000 0.944 251 Q CA 0.869 56.704 55.803 0.055 0.000 0.908 251 Q CB 0.337 29.079 28.738 0.008 0.000 1.002 251 Q HN 0.532 nan 8.270 nan 0.000 0.493 252 Q N 0.232 120.012 119.800 -0.033 0.000 2.119 252 Q HA -0.128 4.211 4.340 -0.001 0.000 0.201 252 Q C 1.837 177.768 176.000 -0.114 0.000 0.972 252 Q CA 0.915 56.676 55.803 -0.070 0.000 0.847 252 Q CB 0.203 28.861 28.738 -0.134 0.000 0.903 252 Q HN 0.244 nan 8.270 nan 0.000 0.433 253 R N -0.604 119.750 120.500 -0.244 0.000 2.081 253 R HA -0.143 4.196 4.340 -0.001 0.000 0.235 253 R C 2.127 178.388 176.300 -0.065 0.000 1.131 253 R CA 1.487 57.360 56.100 -0.378 0.000 0.960 253 R CB -0.390 29.597 30.300 -0.520 0.000 0.856 253 R HN 0.259 nan 8.270 nan 0.000 0.436 254 F N 1.292 121.229 119.950 -0.022 0.000 2.171 254 F HA -0.142 4.385 4.527 -0.000 0.000 0.300 254 F C 2.244 178.106 175.800 0.104 0.000 1.090 254 F CA 1.311 59.382 58.000 0.118 0.000 1.293 254 F CB -0.213 38.844 39.000 0.096 0.000 1.013 254 F HN -0.010 nan 8.300 nan 0.000 0.486 255 A N -0.960 121.940 122.820 0.133 0.000 1.898 255 A HA -0.223 4.096 4.320 -0.001 0.000 0.216 255 A C 2.004 179.582 177.584 -0.011 0.000 1.181 255 A CA 1.762 53.825 52.037 0.043 0.000 0.620 255 A CB -1.296 17.747 19.000 0.072 0.000 0.819 255 A HN 0.609 nan 8.150 nan 0.000 0.442 256 H N -1.262 117.751 119.070 -0.096 0.000 2.290 256 H HA -0.163 4.392 4.556 -0.002 0.000 0.298 256 H C 1.643 176.911 175.328 -0.101 0.000 1.087 256 H CA 2.377 58.354 56.048 -0.120 0.000 1.291 256 H CB -0.324 29.380 29.762 -0.096 0.000 1.369 256 H HN 0.382 nan 8.280 nan 0.000 0.492 257 F N 0.614 120.492 119.950 -0.121 0.000 2.102 257 F HA -0.168 4.357 4.527 -0.002 0.000 0.298 257 F C 2.997 178.603 175.800 -0.324 0.000 1.105 257 F CA 1.773 59.615 58.000 -0.262 0.000 1.239 257 F CB -1.445 37.497 39.000 -0.096 0.000 0.991 257 F HN 0.428 nan 8.300 nan 0.000 0.474 258 T N -2.338 112.109 114.554 -0.177 0.000 2.833 258 T HA -0.188 4.162 4.350 -0.001 0.000 0.269 258 T C 1.692 176.299 174.700 -0.155 0.000 1.054 258 T CA 1.595 63.563 62.100 -0.219 0.000 1.135 258 T CB -0.497 68.170 68.868 -0.334 0.000 0.869 258 T HN 0.351 nan 8.240 nan 0.000 0.466 259 E N 0.771 120.871 120.200 -0.166 0.000 2.107 259 E HA 0.100 4.449 4.350 -0.001 0.000 0.191 259 E C 2.195 178.679 176.600 -0.194 0.000 0.982 259 E CA 0.691 56.995 56.400 -0.159 0.000 0.809 259 E CB -0.240 29.371 29.700 -0.149 0.000 0.756 259 E HN 0.475 nan 8.360 nan 0.000 0.459 260 L N 0.588 121.648 121.223 -0.272 0.000 2.056 260 L HA -0.161 4.178 4.340 -0.001 0.000 0.207 260 L C 2.577 179.311 176.870 -0.227 0.000 1.078 260 L CA 0.942 55.611 54.840 -0.285 0.000 0.749 260 L CB -0.438 41.369 42.059 -0.419 0.000 0.901 260 L HN 0.143 nan 8.230 nan 0.000 0.433 261 A N 0.370 123.069 122.820 -0.202 0.000 1.940 261 A HA -0.210 4.110 4.320 -0.001 0.000 0.219 261 A C 2.221 179.741 177.584 -0.107 0.000 1.176 261 A CA 1.641 53.608 52.037 -0.118 0.000 0.631 261 A CB -0.701 18.288 19.000 -0.019 0.000 0.814 261 A HN 0.367 nan 8.150 nan 0.000 0.446 262 I N -0.452 120.045 120.570 -0.123 0.000 2.226 262 I HA -0.231 3.938 4.170 -0.001 0.000 0.245 262 I C 2.342 178.399 176.117 -0.100 0.000 1.100 262 I CA 1.218 62.444 61.300 -0.122 0.000 1.374 262 I CB -0.339 37.595 38.000 -0.110 0.000 1.057 262 I HN 0.168 nan 8.210 nan 0.000 0.413 263 V N -0.104 119.754 119.914 -0.093 0.000 2.332 263 V HA -0.324 3.795 4.120 -0.001 0.000 0.248 263 V C 2.592 178.651 176.094 -0.058 0.000 1.055 263 V CA 2.271 64.531 62.300 -0.066 0.000 1.038 263 V CB -0.720 31.070 31.823 -0.054 0.000 0.651 263 V HN 0.477 nan 8.190 nan 0.000 0.450 264 S N -0.318 115.340 115.700 -0.070 0.000 2.356 264 S HA -0.176 4.293 4.470 -0.001 0.000 0.223 264 S C 2.008 176.574 174.600 -0.056 0.000 1.032 264 S CA 1.921 60.088 58.200 -0.055 0.000 1.005 264 S CB -0.250 62.917 63.200 -0.055 0.000 0.867 264 S HN 0.332 nan 8.310 nan 0.000 0.449 265 V N 1.950 121.819 119.914 -0.076 0.000 2.332 265 V HA -0.229 3.890 4.120 -0.001 0.000 0.248 265 V C 2.653 178.701 176.094 -0.077 0.000 1.055 265 V CA 2.218 64.463 62.300 -0.093 0.000 1.038 265 V CB -0.964 30.760 31.823 -0.166 0.000 0.651 265 V HN 0.565 nan 8.190 nan 0.000 0.450 266 Q N -0.329 119.430 119.800 -0.069 0.000 2.096 266 Q HA -0.248 4.091 4.340 -0.001 0.000 0.204 266 Q C 2.302 178.283 176.000 -0.032 0.000 0.982 266 Q CA 1.898 57.672 55.803 -0.049 0.000 0.850 266 Q CB -0.221 28.491 28.738 -0.043 0.000 0.901 266 Q HN 0.711 nan 8.270 nan 0.000 0.422 267 E N 0.498 120.681 120.200 -0.029 0.000 2.072 267 E HA -0.163 4.186 4.350 -0.001 0.000 0.191 267 E C 2.017 178.617 176.600 0.000 0.000 0.985 267 E CA 0.839 57.230 56.400 -0.014 0.000 0.801 267 E CB -0.111 29.572 29.700 -0.028 0.000 0.750 267 E HN 0.374 nan 8.360 nan 0.000 0.452 268 I N 0.812 121.369 120.570 -0.022 0.000 2.163 268 I HA -0.270 3.899 4.170 -0.001 0.000 0.243 268 I C 2.374 178.467 176.117 -0.040 0.000 1.085 268 I CA 0.896 62.188 61.300 -0.014 0.000 1.347 268 I CB -0.255 37.722 38.000 -0.038 0.000 1.044 268 I HN -0.018 nan 8.210 nan 0.000 0.408 269 V N 0.584 120.461 119.914 -0.061 0.000 2.343 269 V HA -0.278 3.841 4.120 -0.001 0.000 0.247 269 V C 2.056 178.102 176.094 -0.081 0.000 1.051 269 V CA 1.925 64.173 62.300 -0.087 0.000 1.036 269 V CB -0.676 31.118 31.823 -0.049 0.000 0.654 269 V HN 0.390 nan 8.190 nan 0.000 0.451 270 D N -0.489 119.896 120.400 -0.024 0.000 2.117 270 D HA -0.163 4.476 4.640 -0.001 0.000 0.197 270 D C 1.877 178.183 176.300 0.010 0.000 0.987 270 D CA 1.222 55.221 54.000 -0.001 0.000 0.829 270 D CB -0.282 40.533 40.800 0.026 0.000 0.961 270 D HN 0.438 nan 8.370 nan 0.000 0.460 271 F N 1.740 121.613 119.950 -0.128 0.000 2.102 271 F HA -0.099 4.427 4.527 -0.002 0.000 0.298 271 F C 2.217 177.880 175.800 -0.229 0.000 1.105 271 F CA 1.368 59.283 58.000 -0.141 0.000 1.239 271 F CB -0.463 38.460 39.000 -0.129 0.000 0.991 271 F HN -0.066 nan 8.300 nan 0.000 0.474 272 A N 0.421 122.976 122.820 -0.442 0.000 1.917 272 A HA -0.281 4.038 4.320 -0.001 0.000 0.219 272 A C 2.232 179.332 177.584 -0.806 0.000 1.182 272 A CA 2.202 53.692 52.037 -0.912 0.000 0.633 272 A CB -0.822 17.414 19.000 -1.274 0.000 0.819 272 A HN 0.491 nan 8.150 nan 0.000 0.448 273 K N -0.584 119.578 120.400 -0.396 0.000 2.209 273 K HA -0.157 4.162 4.320 -0.001 0.000 0.204 273 K C 2.030 178.599 176.600 -0.052 0.000 1.048 273 K CA 1.535 57.786 56.287 -0.060 0.000 0.940 273 K CB -0.144 32.359 32.500 0.005 0.000 0.729 273 K HN 0.643 nan 8.250 nan 0.000 0.451 274 Q N 0.346 120.041 119.800 -0.174 0.000 2.432 274 Q HA 0.078 4.417 4.340 -0.001 0.000 0.205 274 Q C -0.129 175.772 176.000 -0.165 0.000 0.945 274 Q CA 0.068 55.784 55.803 -0.145 0.000 0.924 274 Q CB 0.176 28.830 28.738 -0.139 0.000 1.016 274 Q HN 0.265 nan 8.270 nan 0.000 0.503 275 L N 2.973 124.056 121.223 -0.232 0.000 2.418 275 L HA 0.162 4.501 4.340 -0.001 0.000 0.274 275 L C -2.132 174.870 176.870 0.220 0.000 1.135 275 L CA -1.926 52.884 54.840 -0.049 0.000 0.870 275 L CB 0.057 42.065 42.059 -0.084 0.000 1.154 275 L HN -0.184 nan 8.230 nan 0.000 0.462 276 P HA -0.037 nan 4.420 nan 0.000 0.260 276 P C 0.855 178.293 177.300 0.231 0.000 1.172 276 P CA 1.024 64.241 63.100 0.194 0.000 0.760 276 P CB 0.690 32.466 31.700 0.125 0.000 0.773 277 G N 2.478 111.374 108.800 0.159 0.000 2.268 277 G HA2 -0.380 3.579 3.960 -0.001 0.000 0.240 277 G HA3 -0.380 3.579 3.960 -0.001 0.000 0.240 277 G C 0.870 175.915 174.900 0.241 0.000 1.010 277 G CA 0.222 45.392 45.100 0.116 0.000 0.618 277 G HN 0.496 nan 8.290 nan 0.000 0.516 278 F N 1.486 121.604 119.950 0.279 0.000 2.075 278 F HA 0.242 4.768 4.527 -0.002 0.000 0.297 278 F C 2.520 178.393 175.800 0.121 0.000 1.113 278 F CA 2.224 60.390 58.000 0.277 0.000 1.218 278 F CB -0.286 38.808 39.000 0.157 0.000 0.984 278 F HN 0.157 nan 8.300 nan 0.000 0.472 279 L N -0.083 121.235 121.223 0.158 0.000 2.456 279 L HA -0.164 4.175 4.340 -0.001 0.000 0.224 279 L C 1.754 178.612 176.870 -0.021 0.000 1.148 279 L CA 0.574 55.441 54.840 0.044 0.000 0.825 279 L CB -0.539 41.585 42.059 0.109 0.000 0.937 279 L HN 0.230 nan 8.230 nan 0.000 0.450 280 Q N -0.558 119.235 119.800 -0.012 0.000 2.398 280 Q HA 0.157 4.496 4.340 -0.001 0.000 0.204 280 Q C 0.487 176.453 176.000 -0.058 0.000 0.932 280 Q CA 0.321 56.110 55.803 -0.024 0.000 0.916 280 Q CB 0.116 28.852 28.738 -0.004 0.000 1.024 280 Q HN 0.398 nan 8.270 nan 0.000 0.504 281 L N 1.097 122.257 121.223 -0.106 0.000 2.473 281 L HA 0.076 4.415 4.340 -0.001 0.000 0.268 281 L C 0.652 177.441 176.870 -0.135 0.000 1.215 281 L CA -0.484 54.278 54.840 -0.130 0.000 0.823 281 L CB 0.261 42.197 42.059 -0.205 0.000 1.099 281 L HN 0.136 nan 8.230 nan 0.000 0.483 282 S N 0.975 116.616 115.700 -0.098 0.000 2.558 282 S HA -0.044 4.425 4.470 -0.001 0.000 0.287 282 S C 0.979 175.514 174.600 -0.110 0.000 1.321 282 S CA -0.406 57.746 58.200 -0.081 0.000 1.048 282 S CB 0.845 64.013 63.200 -0.054 0.000 0.844 282 S HN 0.659 nan 8.310 nan 0.000 0.512 283 R N 1.398 121.850 120.500 -0.080 0.000 2.127 283 R HA -0.140 4.199 4.340 -0.001 0.000 0.238 283 R C 2.138 178.401 176.300 -0.062 0.000 1.134 283 R CA 2.146 58.203 56.100 -0.072 0.000 0.975 283 R CB -0.803 29.475 30.300 -0.036 0.000 0.865 283 R HN 0.919 nan 8.270 nan 0.000 0.447 284 E N 0.114 120.285 120.200 -0.048 0.000 2.077 284 E HA -0.164 4.185 4.350 -0.001 0.000 0.193 284 E C 1.253 177.829 176.600 -0.039 0.000 0.989 284 E CA 1.851 58.232 56.400 -0.032 0.000 0.800 284 E CB -0.259 29.428 29.700 -0.022 0.000 0.746 284 E HN 0.321 nan 8.360 nan 0.000 0.452 285 D N -0.016 120.346 120.400 -0.063 0.000 2.144 285 D HA -0.133 4.506 4.640 -0.001 0.000 0.200 285 D C 1.901 178.137 176.300 -0.107 0.000 0.978 285 D CA 0.876 54.836 54.000 -0.067 0.000 0.833 285 D CB -0.153 40.604 40.800 -0.071 0.000 0.961 285 D HN 0.355 nan 8.370 nan 0.000 0.470 286 Q N -0.038 119.637 119.800 -0.208 0.000 2.061 286 Q HA -0.121 4.218 4.340 -0.001 0.000 0.204 286 Q C 2.393 178.420 176.000 0.045 0.000 0.984 286 Q CA 0.948 56.596 55.803 -0.259 0.000 0.846 286 Q CB -0.015 28.532 28.738 -0.319 0.000 0.902 286 Q HN 0.360 nan 8.270 nan 0.000 0.421 287 I N 0.391 120.969 120.570 0.014 0.000 2.286 287 I HA -0.231 3.938 4.170 -0.001 0.000 0.245 287 I C 2.430 178.569 176.117 0.037 0.000 1.104 287 I CA 0.725 62.046 61.300 0.035 0.000 1.397 287 I CB -0.403 37.604 38.000 0.012 0.000 1.072 287 I HN 0.168 nan 8.210 nan 0.000 0.417 288 A N 1.137 123.971 122.820 0.023 0.000 1.892 288 A HA -0.198 4.121 4.320 -0.001 0.000 0.218 288 A C 2.296 179.909 177.584 0.049 0.000 1.188 288 A CA 1.622 53.678 52.037 0.031 0.000 0.631 288 A CB -0.896 18.117 19.000 0.021 0.000 0.822 288 A HN 0.387 nan 8.150 nan 0.000 0.447 289 L N -1.079 120.181 121.223 0.062 0.000 2.056 289 L HA -0.118 4.221 4.340 -0.001 0.000 0.207 289 L C 2.581 179.494 176.870 0.071 0.000 1.078 289 L CA 0.922 55.809 54.840 0.077 0.000 0.749 289 L CB -0.468 41.660 42.059 0.115 0.000 0.901 289 L HN 0.358 nan 8.230 nan 0.000 0.433 290 L N -0.281 120.999 121.223 0.096 0.000 2.109 290 L HA -0.195 4.144 4.340 -0.001 0.000 0.207 290 L C 2.695 179.587 176.870 0.037 0.000 1.086 290 L CA 1.038 55.908 54.840 0.051 0.000 0.760 290 L CB -0.410 41.686 42.059 0.062 0.000 0.910 290 L HN 0.233 nan 8.230 nan 0.000 0.437 291 K N -0.006 120.420 120.400 0.044 0.000 2.034 291 K HA -0.252 4.067 4.320 -0.001 0.000 0.214 291 K C 1.974 178.646 176.600 0.120 0.000 1.051 291 K CA 2.356 58.676 56.287 0.056 0.000 0.931 291 K CB -0.092 32.442 32.500 0.057 0.000 0.715 291 K HN 0.445 nan 8.250 nan 0.000 0.446 292 T N -2.524 112.091 114.554 0.103 0.000 3.051 292 T HA 0.006 4.355 4.350 -0.001 0.000 0.255 292 T C 1.901 176.652 174.700 0.085 0.000 1.085 292 T CA 0.773 62.941 62.100 0.114 0.000 1.109 292 T CB 0.086 69.005 68.868 0.084 0.000 0.921 292 T HN 0.271 nan 8.240 nan 0.000 0.488 293 S N 1.606 117.340 115.700 0.056 0.000 2.470 293 S HA 0.330 4.799 4.470 -0.001 0.000 0.225 293 S C 2.396 177.015 174.600 0.032 0.000 1.006 293 S CA 0.445 58.660 58.200 0.025 0.000 0.934 293 S CB -0.624 62.570 63.200 -0.010 0.000 0.778 293 S HN 0.626 nan 8.310 nan 0.000 0.517 294 A N 2.137 125.000 122.820 0.070 0.000 1.892 294 A HA -0.071 4.248 4.320 -0.001 0.000 0.218 294 A C 2.143 179.798 177.584 0.119 0.000 1.188 294 A CA 1.793 53.881 52.037 0.086 0.000 0.631 294 A CB -0.939 18.108 19.000 0.078 0.000 0.822 294 A HN 0.571 nan 8.150 nan 0.000 0.447 295 I N 0.073 120.726 120.570 0.139 0.000 2.315 295 I HA -0.190 3.980 4.170 -0.001 0.000 0.248 295 I C 2.184 178.229 176.117 -0.119 0.000 1.117 295 I CA 1.817 63.071 61.300 -0.077 0.000 1.404 295 I CB -0.381 37.346 38.000 -0.455 0.000 1.071 295 I HN 0.467 nan 8.210 nan 0.000 0.419 296 E N -0.463 119.689 120.200 -0.080 0.000 2.072 296 E HA -0.172 4.177 4.350 -0.001 0.000 0.191 296 E C 2.262 178.834 176.600 -0.048 0.000 0.985 296 E CA 1.627 57.971 56.400 -0.094 0.000 0.801 296 E CB -0.187 29.477 29.700 -0.061 0.000 0.750 296 E HN 0.369 nan 8.360 nan 0.000 0.452 297 V N 1.357 121.261 119.914 -0.016 0.000 2.427 297 V HA -0.265 3.854 4.120 -0.001 0.000 0.248 297 V C 2.288 178.379 176.094 -0.005 0.000 1.051 297 V CA 1.557 63.858 62.300 0.000 0.000 1.048 297 V CB -0.411 31.407 31.823 -0.009 0.000 0.666 297 V HN 0.307 nan 8.190 nan 0.000 0.456 298 M N -0.801 118.792 119.600 -0.013 0.000 2.159 298 M HA -0.168 4.311 4.480 -0.001 0.000 0.263 298 M C 2.190 178.475 176.300 -0.025 0.000 1.063 298 M CA 1.898 57.189 55.300 -0.014 0.000 1.110 298 M CB -0.452 32.149 32.600 0.001 0.000 1.374 298 M HN 0.283 nan 8.290 nan 0.000 0.411 299 L N -0.132 121.052 121.223 -0.065 0.000 2.056 299 L HA -0.204 4.135 4.340 -0.001 0.000 0.207 299 L C 2.354 179.299 176.870 0.125 0.000 1.078 299 L CA 1.045 55.841 54.840 -0.073 0.000 0.749 299 L CB -0.534 41.360 42.059 -0.275 0.000 0.901 299 L HN 0.305 nan 8.230 nan 0.000 0.433 300 L N -0.678 120.640 121.223 0.159 0.000 2.012 300 L HA -0.212 4.127 4.340 -0.001 0.000 0.210 300 L C 2.788 179.744 176.870 0.143 0.000 1.073 300 L CA 1.161 56.182 54.840 0.301 0.000 0.748 300 L CB -0.542 41.687 42.059 0.284 0.000 0.891 300 L HN 0.267 nan 8.230 nan 0.000 0.431 301 E N -0.375 119.833 120.200 0.013 0.000 2.085 301 E HA -0.187 4.162 4.350 -0.001 0.000 0.194 301 E C 2.162 178.724 176.600 -0.063 0.000 0.994 301 E CA 1.810 58.151 56.400 -0.099 0.000 0.801 301 E CB -0.450 29.213 29.700 -0.061 0.000 0.743 301 E HN 0.473 nan 8.360 nan 0.000 0.453 302 T N 1.207 115.777 114.554 0.026 0.000 2.746 302 T HA -0.144 4.206 4.350 -0.001 0.000 0.267 302 T C 2.127 176.806 174.700 -0.034 0.000 1.039 302 T CA 1.790 63.916 62.100 0.043 0.000 1.142 302 T CB -0.273 68.621 68.868 0.044 0.000 0.866 302 T HN 0.327 nan 8.240 nan 0.000 0.444 303 S N 1.902 117.610 115.700 0.014 0.000 2.400 303 S HA -0.165 4.304 4.470 -0.001 0.000 0.232 303 S C 2.050 176.648 174.600 -0.004 0.000 1.025 303 S CA 1.113 59.310 58.200 -0.005 0.000 0.993 303 S CB -0.458 62.756 63.200 0.024 0.000 0.808 303 S HN 0.502 nan 8.310 nan 0.000 0.478 304 R N 1.114 121.509 120.500 -0.174 0.000 2.189 304 R HA 0.145 4.484 4.340 -0.001 0.000 0.218 304 R C 1.823 178.000 176.300 -0.205 0.000 1.074 304 R CA 0.652 56.507 56.100 -0.409 0.000 0.991 304 R CB -0.042 29.624 30.300 -1.057 0.000 0.883 304 R HN 0.381 nan 8.270 nan 0.000 0.457 305 R N -0.574 119.840 120.500 -0.143 0.000 2.388 305 R HA 0.036 4.375 4.340 -0.001 0.000 0.247 305 R C -0.639 175.601 176.300 -0.100 0.000 0.931 305 R CA -0.265 55.752 56.100 -0.138 0.000 1.082 305 R CB 0.292 30.482 30.300 -0.182 0.000 1.135 305 R HN 0.098 nan 8.270 nan 0.000 0.525 306 Y N 1.466 121.669 120.300 -0.162 0.000 2.304 306 Y HA 0.199 4.748 4.550 -0.001 0.000 0.328 306 Y C -0.536 175.319 175.900 -0.074 0.000 1.123 306 Y CA -0.956 57.065 58.100 -0.132 0.000 1.218 306 Y CB 0.694 39.078 38.460 -0.126 0.000 1.207 306 Y HN -0.067 nan 8.280 nan 0.000 0.495 307 N N 9.038 127.320 118.700 -0.697 0.000 2.558 307 N HA 0.182 4.921 4.740 -0.001 0.000 0.242 307 N C -2.318 172.717 175.510 -0.792 0.000 0.979 307 N CA -1.479 51.255 53.050 -0.527 0.000 0.931 307 N CB 1.701 40.014 38.487 -0.290 0.000 1.122 307 N HN 0.508 nan 8.380 nan 0.000 0.508 308 P HA -0.093 nan 4.420 nan 0.000 0.217 308 P C 1.421 178.619 177.300 -0.171 0.000 1.150 308 P CA 1.052 63.942 63.100 -0.350 0.000 0.832 308 P CB 0.355 32.039 31.700 -0.027 0.000 0.787 309 G N 0.672 109.389 108.800 -0.139 0.000 2.418 309 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.217 309 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.217 309 G C 1.567 176.423 174.900 -0.074 0.000 1.158 309 G CA 1.412 46.465 45.100 -0.079 0.000 0.771 309 G HN 0.453 nan 8.290 nan 0.000 0.545 310 S N -0.313 115.322 115.700 -0.109 0.000 2.556 310 S HA 0.209 4.679 4.470 -0.001 0.000 0.216 310 S C 0.682 175.254 174.600 -0.048 0.000 0.970 310 S CA 0.589 58.746 58.200 -0.072 0.000 0.912 310 S CB 0.155 63.308 63.200 -0.079 0.000 0.790 310 S HN 0.507 nan 8.310 nan 0.000 0.504 311 E N 1.548 121.693 120.200 -0.091 0.000 2.328 311 E HA -0.181 4.168 4.350 -0.001 0.000 0.233 311 E C -0.178 176.543 176.600 0.202 0.000 1.219 311 E CA 0.734 57.157 56.400 0.039 0.000 0.717 311 E CB -2.044 27.736 29.700 0.135 0.000 1.210 311 E HN 0.825 nan 8.360 nan 0.000 0.381 312 S N -0.602 115.116 115.700 0.030 0.000 2.677 312 S HA 0.832 5.301 4.470 -0.001 0.000 0.304 312 S C -0.149 174.494 174.600 0.072 0.000 1.108 312 S CA -0.987 57.306 58.200 0.155 0.000 0.944 312 S CB 2.319 65.532 63.200 0.022 0.000 1.127 312 S HN 0.207 nan 8.310 nan 0.000 0.511 313 I N 1.093 121.720 120.570 0.096 0.000 2.465 313 I HA 0.374 4.543 4.170 -0.001 0.000 0.291 313 I C -0.600 175.316 176.117 -0.336 0.000 1.014 313 I CA -0.449 60.757 61.300 -0.157 0.000 1.093 313 I CB 2.482 40.331 38.000 -0.253 0.000 1.267 313 I HN 0.620 nan 8.210 nan 0.000 0.431 314 T N 5.966 120.285 114.554 -0.391 0.000 2.758 314 T HA 0.544 4.893 4.350 -0.001 0.000 0.285 314 T C -0.595 173.915 174.700 -0.316 0.000 0.981 314 T CA -0.274 61.652 62.100 -0.289 0.000 0.965 314 T CB 0.226 68.996 68.868 -0.164 0.000 0.927 314 T HN 0.077 nan 8.240 nan 0.000 0.448 315 F N 2.518 122.619 119.950 0.251 0.000 2.422 315 F HA 0.501 5.027 4.527 -0.001 0.000 0.333 315 F C 1.075 177.064 175.800 0.314 0.000 1.095 315 F CA -1.785 56.369 58.000 0.256 0.000 1.038 315 F CB 0.760 39.937 39.000 0.295 0.000 1.156 315 F HN 0.420 nan 8.300 nan 0.000 0.483 316 L N 2.340 123.800 121.223 0.395 0.000 3.839 316 L HA -0.437 3.902 4.340 -0.001 0.000 0.416 316 L C 1.023 177.979 176.870 0.144 0.000 1.195 316 L CA 0.583 55.597 54.840 0.290 0.000 0.946 316 L CB -1.684 40.646 42.059 0.452 0.000 1.891 316 L HN 0.915 nan 8.230 nan 0.000 0.963 317 K N -2.269 118.175 120.400 0.074 0.000 3.564 317 K HA -0.284 4.035 4.320 -0.001 0.000 0.278 317 K C 0.887 177.424 176.600 -0.105 0.000 1.048 317 K CA 2.156 58.428 56.287 -0.025 0.000 1.109 317 K CB -0.804 31.677 32.500 -0.031 0.000 1.405 317 K HN 0.572 nan 8.250 nan 0.000 0.452 318 D N -1.171 119.109 120.400 -0.199 0.000 2.479 318 D HA 0.107 4.746 4.640 -0.001 0.000 0.221 318 D C -0.376 175.616 176.300 -0.514 0.000 1.104 318 D CA 0.305 54.045 54.000 -0.433 0.000 0.849 318 D CB 0.430 40.819 40.800 -0.684 0.000 1.072 318 D HN 0.001 nan 8.370 nan 0.000 0.502 319 F N 1.637 121.595 119.950 0.014 0.000 2.313 319 F HA 0.315 4.842 4.527 -0.001 0.000 0.369 319 F C 0.425 176.037 175.800 -0.314 0.000 1.109 319 F CA -0.456 57.507 58.000 -0.062 0.000 1.132 319 F CB 1.351 40.589 39.000 0.397 0.000 1.291 319 F HN -0.432 nan 8.300 nan 0.000 0.496 320 S N 3.077 118.464 115.700 -0.522 0.000 2.475 320 S HA 0.702 5.171 4.470 -0.001 0.000 0.298 320 S C -1.204 172.917 174.600 -0.798 0.000 1.119 320 S CA -0.598 57.313 58.200 -0.482 0.000 1.085 320 S CB 0.789 63.820 63.200 -0.281 0.000 1.028 320 S HN 0.395 nan 8.310 nan 0.000 0.489 321 Y N 1.626 121.899 120.300 -0.044 0.000 2.504 321 Y HA 0.450 5.000 4.550 -0.001 0.000 0.344 321 Y C 0.153 176.159 175.900 0.177 0.000 1.023 321 Y CA -1.291 56.775 58.100 -0.057 0.000 1.020 321 Y CB 1.442 39.754 38.460 -0.247 0.000 1.282 321 Y HN 0.731 nan 8.280 nan 0.000 0.454 322 N N -0.078 118.814 118.700 0.320 0.000 2.741 322 N HA 0.463 5.202 4.740 -0.001 0.000 0.310 322 N C 0.428 176.180 175.510 0.403 0.000 1.295 322 N CA -0.993 52.276 53.050 0.365 0.000 0.893 322 N CB 0.874 39.456 38.487 0.157 0.000 1.247 322 N HN 0.537 nan 8.380 nan 0.000 0.596 323 R N -0.497 120.020 120.500 0.028 0.000 2.091 323 R HA -0.163 4.177 4.340 -0.001 0.000 0.238 323 R C 1.596 178.032 176.300 0.227 0.000 1.136 323 R CA 1.747 57.838 56.100 -0.016 0.000 0.959 323 R CB -0.283 29.809 30.300 -0.348 0.000 0.856 323 R HN 0.781 nan 8.270 nan 0.000 0.437 324 E N 0.763 121.060 120.200 0.161 0.000 2.077 324 E HA -0.210 4.139 4.350 -0.001 0.000 0.193 324 E C 1.164 177.929 176.600 0.275 0.000 0.989 324 E CA 1.453 57.965 56.400 0.186 0.000 0.800 324 E CB 0.071 29.852 29.700 0.136 0.000 0.746 324 E HN 0.240 nan 8.360 nan 0.000 0.452 325 D N -0.108 120.470 120.400 0.298 0.000 2.158 325 D HA -0.188 4.451 4.640 -0.001 0.000 0.197 325 D C 1.706 178.272 176.300 0.444 0.000 0.995 325 D CA 1.075 55.308 54.000 0.387 0.000 0.846 325 D CB -0.386 40.581 40.800 0.277 0.000 0.941 325 D HN 0.264 nan 8.370 nan 0.000 0.456 326 F N 1.213 121.476 119.950 0.521 0.000 2.163 326 F HA 0.015 4.541 4.527 -0.002 0.000 0.297 326 F C 2.540 178.589 175.800 0.415 0.000 1.094 326 F CA 0.752 59.045 58.000 0.488 0.000 1.290 326 F CB -0.741 38.444 39.000 0.308 0.000 1.017 326 F HN -0.094 nan 8.300 nan 0.000 0.483 327 A N 0.072 123.174 122.820 0.469 0.000 1.933 327 A HA -0.213 4.106 4.320 -0.001 0.000 0.218 327 A C 2.175 179.924 177.584 0.275 0.000 1.175 327 A CA 1.639 53.869 52.037 0.320 0.000 0.628 327 A CB -0.661 18.476 19.000 0.228 0.000 0.814 327 A HN 0.335 nan 8.150 nan 0.000 0.444 328 K N -0.446 120.126 120.400 0.285 0.000 2.283 328 K HA 0.028 4.348 4.320 -0.001 0.000 0.202 328 K C 1.875 178.594 176.600 0.199 0.000 1.048 328 K CA 0.830 57.240 56.287 0.205 0.000 0.948 328 K CB -0.199 32.418 32.500 0.195 0.000 0.742 328 K HN 0.451 nan 8.250 nan 0.000 0.458 329 A N 0.226 123.255 122.820 0.350 0.000 2.206 329 A HA 0.145 4.464 4.320 -0.001 0.000 0.211 329 A C 1.385 179.170 177.584 0.335 0.000 1.158 329 A CA 0.942 53.207 52.037 0.380 0.000 0.761 329 A CB -0.238 19.170 19.000 0.680 0.000 0.801 329 A HN 0.399 nan 8.150 nan 0.000 0.473 330 G N -1.465 107.491 108.800 0.259 0.000 2.144 330 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.218 330 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.218 330 G C 0.047 175.058 174.900 0.186 0.000 0.988 330 G CA 0.086 45.278 45.100 0.154 0.000 0.659 330 G HN 0.401 nan 8.290 nan 0.000 0.522 331 L N 1.074 122.487 121.223 0.316 0.000 2.417 331 L HA 0.412 4.751 4.340 -0.001 0.000 0.268 331 L C 1.259 178.283 176.870 0.257 0.000 1.158 331 L CA -0.721 54.313 54.840 0.323 0.000 0.819 331 L CB 0.689 43.051 42.059 0.505 0.000 1.112 331 L HN 0.458 nan 8.230 nan 0.000 0.458 332 Q N 1.165 121.085 119.800 0.201 0.000 2.340 332 Q HA 0.137 4.476 4.340 -0.001 0.000 0.249 332 Q C 0.767 176.895 176.000 0.214 0.000 0.957 332 Q CA -0.678 55.224 55.803 0.166 0.000 0.882 332 Q CB 1.437 30.235 28.738 0.100 0.000 1.235 332 Q HN 0.418 nan 8.270 nan 0.000 0.439 333 V N 1.853 121.860 119.914 0.155 0.000 2.392 333 V HA -0.280 3.839 4.120 -0.001 0.000 0.249 333 V C 1.409 177.581 176.094 0.129 0.000 1.059 333 V CA 2.274 64.654 62.300 0.134 0.000 1.051 333 V CB -0.387 31.492 31.823 0.093 0.000 0.658 333 V HN 0.814 nan 8.190 nan 0.000 0.455 334 E N -0.885 119.390 120.200 0.126 0.000 2.333 334 E HA -0.182 4.167 4.350 -0.001 0.000 0.198 334 E C 1.619 178.321 176.600 0.170 0.000 1.007 334 E CA 1.287 57.755 56.400 0.113 0.000 0.845 334 E CB -0.207 29.544 29.700 0.086 0.000 0.766 334 E HN 0.741 nan 8.360 nan 0.000 0.507 335 F N -0.131 119.832 119.950 0.022 0.000 2.315 335 F HA 0.173 4.699 4.527 -0.001 0.000 0.284 335 F C 1.688 177.494 175.800 0.010 0.000 1.049 335 F CA 0.429 58.431 58.000 0.003 0.000 1.323 335 F CB -0.196 38.811 39.000 0.012 0.000 1.113 335 F HN -0.109 nan 8.300 nan 0.000 0.544 336 I N 0.853 121.480 120.570 0.097 0.000 2.163 336 I HA -0.365 3.804 4.170 -0.001 0.000 0.243 336 I C 1.991 178.155 176.117 0.078 0.000 1.085 336 I CA 1.497 62.811 61.300 0.023 0.000 1.347 336 I CB -0.632 37.474 38.000 0.177 0.000 1.044 336 I HN 0.189 nan 8.210 nan 0.000 0.408 337 N N 0.406 119.153 118.700 0.079 0.000 2.106 337 N HA -0.088 4.651 4.740 -0.001 0.000 0.188 337 N C -0.689 174.859 175.510 0.063 0.000 1.029 337 N CA 1.334 54.434 53.050 0.084 0.000 0.848 337 N CB -1.714 36.806 38.487 0.056 0.000 1.007 337 N HN 0.237 nan 8.380 nan 0.000 0.423 338 P HA -0.043 nan 4.420 nan 0.000 0.218 338 P C 1.459 178.729 177.300 -0.051 0.000 1.148 338 P CA 0.886 63.977 63.100 -0.015 0.000 0.822 338 P CB 0.039 31.716 31.700 -0.038 0.000 0.784 339 I N -2.542 117.935 120.570 -0.156 0.000 2.252 339 I HA -0.210 3.959 4.170 -0.001 0.000 0.245 339 I C 2.064 178.048 176.117 -0.221 0.000 1.102 339 I CA 1.293 62.441 61.300 -0.254 0.000 1.385 339 I CB -0.586 37.104 38.000 -0.517 0.000 1.064 339 I HN -0.166 nan 8.210 nan 0.000 0.414 340 F N 1.149 120.994 119.950 -0.175 0.000 2.171 340 F HA -0.228 4.298 4.527 -0.002 0.000 0.300 340 F C 2.600 178.287 175.800 -0.190 0.000 1.090 340 F CA 1.693 59.591 58.000 -0.170 0.000 1.293 340 F CB -0.321 38.638 39.000 -0.068 0.000 1.013 340 F HN 0.055 nan 8.300 nan 0.000 0.486 341 E N 0.241 120.478 120.200 0.061 0.000 2.077 341 E HA -0.257 4.092 4.350 -0.001 0.000 0.193 341 E C 2.026 178.608 176.600 -0.031 0.000 0.989 341 E CA 1.344 57.752 56.400 0.013 0.000 0.800 341 E CB -0.779 28.944 29.700 0.038 0.000 0.746 341 E HN 0.353 nan 8.360 nan 0.000 0.452 342 F N 0.739 120.594 119.950 -0.157 0.000 2.102 342 F HA -0.171 4.356 4.527 -0.001 0.000 0.298 342 F C 2.298 177.963 175.800 -0.225 0.000 1.105 342 F CA 1.909 59.809 58.000 -0.168 0.000 1.239 342 F CB -0.641 38.260 39.000 -0.165 0.000 0.991 342 F HN -0.012 nan 8.300 nan 0.000 0.474 343 S N 0.737 116.223 115.700 -0.356 0.000 2.370 343 S HA -0.234 4.235 4.470 -0.001 0.000 0.226 343 S C 2.170 176.327 174.600 -0.738 0.000 1.033 343 S CA 1.362 59.197 58.200 -0.608 0.000 1.011 343 S CB -0.539 62.190 63.200 -0.786 0.000 0.852 343 S HN 0.413 nan 8.310 nan 0.000 0.457 344 R N 1.426 121.506 120.500 -0.700 0.000 2.073 344 R HA -0.088 4.251 4.340 -0.001 0.000 0.234 344 R C 2.393 178.568 176.300 -0.209 0.000 1.134 344 R CA 1.498 57.374 56.100 -0.372 0.000 0.952 344 R CB -0.619 29.578 30.300 -0.173 0.000 0.850 344 R HN 0.388 nan 8.270 nan 0.000 0.433 345 A N 1.088 123.765 122.820 -0.238 0.000 1.940 345 A HA -0.158 4.161 4.320 -0.001 0.000 0.219 345 A C 2.222 179.645 177.584 -0.268 0.000 1.176 345 A CA 1.447 53.358 52.037 -0.210 0.000 0.631 345 A CB -0.349 18.539 19.000 -0.186 0.000 0.814 345 A HN 0.295 nan 8.150 nan 0.000 0.446 346 M N -0.153 119.189 119.600 -0.430 0.000 2.132 346 M HA -0.109 4.370 4.480 -0.001 0.000 0.263 346 M C 2.055 178.269 176.300 -0.143 0.000 1.065 346 M CA 1.268 56.347 55.300 -0.369 0.000 1.122 346 M CB -1.511 30.788 32.600 -0.502 0.000 1.365 346 M HN 0.632 nan 8.290 nan 0.000 0.411 347 N N 0.995 119.646 118.700 -0.082 0.000 2.149 347 N HA -0.198 4.541 4.740 -0.001 0.000 0.188 347 N C 1.354 176.882 175.510 0.030 0.000 1.019 347 N CA 1.371 54.453 53.050 0.053 0.000 0.857 347 N CB 0.012 38.609 38.487 0.183 0.000 0.997 347 N HN 0.492 nan 8.380 nan 0.000 0.426 348 E N 0.019 120.210 120.200 -0.014 0.000 2.160 348 E HA -0.167 4.182 4.350 -0.001 0.000 0.195 348 E C 1.790 178.373 176.600 -0.029 0.000 0.991 348 E CA 0.587 56.978 56.400 -0.016 0.000 0.810 348 E CB 0.010 29.689 29.700 -0.035 0.000 0.742 348 E HN 0.242 nan 8.360 nan 0.000 0.466 349 L N 0.612 121.802 121.223 -0.056 0.000 2.217 349 L HA -0.073 4.266 4.340 -0.001 0.000 0.211 349 L C 0.508 177.371 176.870 -0.011 0.000 1.107 349 L CA 1.177 55.975 54.840 -0.070 0.000 0.783 349 L CB -0.304 41.683 42.059 -0.120 0.000 0.919 349 L HN 0.081 nan 8.230 nan 0.000 0.442 350 Q N 0.312 120.135 119.800 0.039 0.000 2.452 350 Q HA -0.215 4.124 4.340 -0.001 0.000 0.318 350 Q C -0.345 175.757 176.000 0.171 0.000 1.386 350 Q CA 0.551 56.422 55.803 0.114 0.000 0.872 350 Q CB -2.089 26.718 28.738 0.115 0.000 1.151 350 Q HN 0.378 nan 8.270 nan 0.000 0.417 351 L N 1.385 122.675 121.223 0.112 0.000 2.426 351 L HA 0.114 4.453 4.340 -0.001 0.000 0.271 351 L C 1.283 178.310 176.870 0.262 0.000 1.169 351 L CA -0.064 54.819 54.840 0.071 0.000 0.836 351 L CB 0.275 42.033 42.059 -0.501 0.000 1.112 351 L HN 0.361 nan 8.230 nan 0.000 0.465 352 N N 0.484 119.335 118.700 0.252 0.000 2.538 352 N HA 0.108 4.847 4.740 -0.001 0.000 0.292 352 N C 0.244 175.897 175.510 0.238 0.000 1.262 352 N CA -0.647 52.534 53.050 0.218 0.000 0.976 352 N CB 0.403 38.943 38.487 0.089 0.000 1.161 352 N HN 0.369 nan 8.380 nan 0.000 0.598 353 D N -0.499 119.980 120.400 0.131 0.000 2.144 353 D HA -0.092 4.547 4.640 -0.001 0.000 0.199 353 D C 1.650 177.976 176.300 0.043 0.000 0.984 353 D CA 1.821 55.878 54.000 0.094 0.000 0.834 353 D CB -0.585 40.228 40.800 0.021 0.000 0.955 353 D HN 0.681 nan 8.370 nan 0.000 0.465 354 A N 1.034 123.808 122.820 -0.077 0.000 1.898 354 A HA -0.197 4.122 4.320 -0.001 0.000 0.216 354 A C 2.104 179.577 177.584 -0.184 0.000 1.181 354 A CA 1.473 53.350 52.037 -0.267 0.000 0.620 354 A CB -0.487 18.023 19.000 -0.816 0.000 0.819 354 A HN 0.185 nan 8.150 nan 0.000 0.442 355 E N -1.234 118.912 120.200 -0.089 0.000 2.072 355 E HA -0.116 4.233 4.350 -0.001 0.000 0.191 355 E C 1.648 178.221 176.600 -0.044 0.000 0.985 355 E CA 1.122 57.511 56.400 -0.019 0.000 0.801 355 E CB -0.276 29.458 29.700 0.057 0.000 0.750 355 E HN 0.636 nan 8.360 nan 0.000 0.452 356 F N 1.046 120.999 119.950 0.004 0.000 2.134 356 F HA -0.188 4.338 4.527 -0.002 0.000 0.299 356 F C 2.387 178.165 175.800 -0.037 0.000 1.097 356 F CA 1.250 59.240 58.000 -0.017 0.000 1.264 356 F CB -0.577 38.395 39.000 -0.046 0.000 1.001 356 F HN 0.012 nan 8.300 nan 0.000 0.479 357 A N 0.016 122.916 122.820 0.134 0.000 1.877 357 A HA -0.150 4.169 4.320 -0.001 0.000 0.216 357 A C 2.248 179.941 177.584 0.183 0.000 1.186 357 A CA 1.579 53.678 52.037 0.104 0.000 0.620 357 A CB -1.105 17.970 19.000 0.125 0.000 0.822 357 A HN 0.386 nan 8.150 nan 0.000 0.443 358 L N -0.774 120.530 121.223 0.136 0.000 2.056 358 L HA -0.123 4.216 4.340 -0.001 0.000 0.207 358 L C 2.532 179.485 176.870 0.137 0.000 1.078 358 L CA 0.831 55.768 54.840 0.163 0.000 0.749 358 L CB -0.429 41.729 42.059 0.166 0.000 0.901 358 L HN 0.360 nan 8.230 nan 0.000 0.433 359 L N -0.493 120.790 121.223 0.099 0.000 2.141 359 L HA -0.206 4.133 4.340 -0.001 0.000 0.209 359 L C 2.456 179.377 176.870 0.084 0.000 1.094 359 L CA 1.201 56.089 54.840 0.079 0.000 0.763 359 L CB -0.243 41.826 42.059 0.017 0.000 0.908 359 L HN 0.261 nan 8.230 nan 0.000 0.437 360 I N -0.287 120.343 120.570 0.099 0.000 2.179 360 I HA -0.280 3.889 4.170 -0.001 0.000 0.242 360 I C 2.815 178.963 176.117 0.051 0.000 1.088 360 I CA 1.150 62.503 61.300 0.087 0.000 1.357 360 I CB -0.451 37.592 38.000 0.072 0.000 1.051 360 I HN 0.190 nan 8.210 nan 0.000 0.409 361 A N 1.207 124.050 122.820 0.039 0.000 1.892 361 A HA -0.220 4.099 4.320 -0.001 0.000 0.218 361 A C 2.282 179.819 177.584 -0.078 0.000 1.188 361 A CA 1.780 53.698 52.037 -0.198 0.000 0.631 361 A CB -0.952 17.704 19.000 -0.573 0.000 0.822 361 A HN 0.407 nan 8.150 nan 0.000 0.447 362 I N -0.588 120.015 120.570 0.055 0.000 2.286 362 I HA -0.212 3.957 4.170 -0.001 0.000 0.248 362 I C 2.828 179.014 176.117 0.116 0.000 1.115 362 I CA 1.483 62.881 61.300 0.162 0.000 1.392 362 I CB -0.228 37.882 38.000 0.183 0.000 1.065 362 I HN 0.444 nan 8.210 nan 0.000 0.418 363 S N 1.087 116.822 115.700 0.057 0.000 2.382 363 S HA -0.123 4.346 4.470 -0.001 0.000 0.228 363 S C 2.057 176.654 174.600 -0.006 0.000 1.027 363 S CA 1.172 59.391 58.200 0.031 0.000 0.991 363 S CB -0.296 62.917 63.200 0.021 0.000 0.823 363 S HN 0.356 nan 8.310 nan 0.000 0.469 364 I N -0.073 120.444 120.570 -0.090 0.000 2.252 364 I HA -0.045 4.124 4.170 -0.001 0.000 0.245 364 I C 0.356 176.354 176.117 -0.198 0.000 1.102 364 I CA 0.856 62.023 61.300 -0.221 0.000 1.385 364 I CB -0.225 37.502 38.000 -0.454 0.000 1.064 364 I HN 0.229 nan 8.210 nan 0.000 0.414 365 F N 1.459 121.437 119.950 0.046 0.000 2.752 365 F HA 0.190 4.716 4.527 -0.001 0.000 0.332 365 F C 0.574 176.409 175.800 0.058 0.000 1.188 365 F CA -0.213 57.832 58.000 0.075 0.000 1.296 365 F CB -0.449 38.611 39.000 0.100 0.000 1.526 365 F HN -0.196 nan 8.300 nan 0.000 0.576 366 S N 0.724 116.527 115.700 0.171 0.000 2.420 366 S HA 0.451 4.920 4.470 -0.001 0.000 0.313 366 S C 1.201 175.860 174.600 0.099 0.000 1.079 366 S CA -0.423 57.847 58.200 0.117 0.000 1.104 366 S CB 1.428 64.674 63.200 0.077 0.000 0.969 366 S HN 0.529 nan 8.310 nan 0.000 0.471 367 A N 2.628 125.498 122.820 0.083 0.000 2.067 367 A HA -0.094 4.226 4.320 -0.001 0.000 0.219 367 A C 1.716 179.329 177.584 0.048 0.000 1.158 367 A CA 1.183 53.256 52.037 0.060 0.000 0.661 367 A CB -0.258 18.761 19.000 0.032 0.000 0.801 367 A HN 0.802 nan 8.150 nan 0.000 0.452 368 D N -0.566 119.862 120.400 0.047 0.000 2.336 368 D HA -0.031 4.608 4.640 -0.001 0.000 0.229 368 D C 0.263 176.585 176.300 0.038 0.000 1.061 368 D CA -0.155 53.868 54.000 0.039 0.000 0.875 368 D CB -0.263 40.559 40.800 0.036 0.000 0.904 368 D HN 0.049 nan 8.370 nan 0.000 0.525 369 R N 1.506 122.032 120.500 0.044 0.000 2.643 369 R HA 0.257 4.596 4.340 -0.001 0.000 0.270 369 R C -2.186 174.136 176.300 0.037 0.000 1.061 369 R CA -1.861 54.264 56.100 0.042 0.000 1.107 369 R CB -0.800 29.529 30.300 0.048 0.000 0.999 369 R HN 0.117 nan 8.270 nan 0.000 0.460 370 P HA 0.034 nan 4.420 nan 0.000 0.266 370 P C -0.460 176.858 177.300 0.031 0.000 1.195 370 P CA 0.258 63.377 63.100 0.032 0.000 0.768 370 P CB 0.237 31.958 31.700 0.036 0.000 0.838 371 N N -1.526 117.189 118.700 0.025 0.000 2.850 371 N HA -0.126 4.613 4.740 -0.001 0.000 0.249 371 N C -0.733 174.788 175.510 0.017 0.000 1.060 371 N CA 0.091 53.154 53.050 0.020 0.000 0.825 371 N CB -1.732 36.768 38.487 0.021 0.000 1.132 371 N HN 0.115 nan 8.380 nan 0.000 0.564 372 V N 1.167 121.093 119.914 0.021 0.000 2.488 372 V HA 0.062 4.181 4.120 -0.001 0.000 0.277 372 V C 1.430 177.532 176.094 0.013 0.000 1.046 372 V CA 0.215 62.526 62.300 0.019 0.000 0.986 372 V CB 1.674 33.516 31.823 0.032 0.000 0.989 372 V HN 0.269 nan 8.190 nan 0.000 0.475 373 Q N 3.021 122.824 119.800 0.005 0.000 2.063 373 Q HA -0.031 4.308 4.340 -0.001 0.000 0.194 373 Q C 0.766 176.767 176.000 0.002 0.000 0.974 373 Q CA 0.658 56.462 55.803 0.002 0.000 0.827 373 Q CB 0.174 28.909 28.738 -0.005 0.000 0.902 373 Q HN 0.787 nan 8.270 nan 0.000 0.462 374 D N 0.873 121.272 120.400 -0.001 0.000 2.619 374 D HA 0.029 4.668 4.640 -0.001 0.000 0.224 374 D C 0.528 176.831 176.300 0.005 0.000 1.133 374 D CA 0.151 54.149 54.000 -0.002 0.000 1.017 374 D CB 0.400 41.193 40.800 -0.010 0.000 1.077 374 D HN 0.311 nan 8.370 nan 0.000 0.503 375 Q N 0.524 120.328 119.800 0.007 0.000 2.084 375 Q HA -0.174 4.165 4.340 -0.001 0.000 0.202 375 Q C 1.758 177.755 176.000 -0.004 0.000 0.978 375 Q CA 0.803 56.612 55.803 0.011 0.000 0.844 375 Q CB 0.167 28.913 28.738 0.013 0.000 0.898 375 Q HN 0.360 nan 8.270 nan 0.000 0.426 376 L N 0.969 122.187 121.223 -0.009 0.000 2.012 376 L HA -0.247 4.092 4.340 -0.001 0.000 0.210 376 L C 2.357 179.202 176.870 -0.041 0.000 1.073 376 L CA 2.013 56.841 54.840 -0.021 0.000 0.748 376 L CB -0.567 41.485 42.059 -0.011 0.000 0.891 376 L HN 0.158 nan 8.230 nan 0.000 0.431 377 Q N -1.021 118.759 119.800 -0.033 0.000 2.079 377 Q HA -0.117 4.222 4.340 -0.001 0.000 0.200 377 Q C 2.088 178.049 176.000 -0.065 0.000 0.974 377 Q CA 2.169 57.943 55.803 -0.049 0.000 0.840 377 Q CB -0.465 28.251 28.738 -0.036 0.000 0.898 377 Q HN 0.383 nan 8.270 nan 0.000 0.430 378 V N 0.991 120.897 119.914 -0.014 0.000 2.287 378 V HA -0.276 3.843 4.120 -0.001 0.000 0.248 378 V C 2.327 178.404 176.094 -0.028 0.000 1.053 378 V CA 2.307 64.637 62.300 0.050 0.000 1.027 378 V CB -0.724 31.174 31.823 0.125 0.000 0.646 378 V HN 0.565 nan 8.190 nan 0.000 0.447 379 E N 0.067 120.213 120.200 -0.091 0.000 2.077 379 E HA -0.233 4.116 4.350 -0.001 0.000 0.193 379 E C 2.465 178.787 176.600 -0.463 0.000 0.989 379 E CA 1.197 57.443 56.400 -0.257 0.000 0.800 379 E CB -0.085 29.484 29.700 -0.218 0.000 0.746 379 E HN 0.502 nan 8.360 nan 0.000 0.452 380 R N 0.179 120.519 120.500 -0.266 0.000 2.096 380 R HA -0.167 4.172 4.340 -0.001 0.000 0.240 380 R C 2.634 178.831 176.300 -0.172 0.000 1.139 380 R CA 1.646 57.638 56.100 -0.180 0.000 0.952 380 R CB -0.482 29.760 30.300 -0.097 0.000 0.854 380 R HN 0.282 nan 8.270 nan 0.000 0.436 381 L N 0.532 121.618 121.223 -0.229 0.000 2.012 381 L HA -0.268 4.071 4.340 -0.001 0.000 0.210 381 L C 2.873 179.660 176.870 -0.138 0.000 1.073 381 L CA 1.565 56.206 54.840 -0.331 0.000 0.748 381 L CB -0.580 41.029 42.059 -0.750 0.000 0.891 381 L HN 0.328 nan 8.230 nan 0.000 0.431 382 Q N -0.361 119.411 119.800 -0.046 0.000 2.112 382 Q HA -0.262 4.077 4.340 -0.001 0.000 0.206 382 Q C 2.126 178.286 176.000 0.267 0.000 0.987 382 Q CA 1.980 57.909 55.803 0.209 0.000 0.858 382 Q CB -0.130 28.697 28.738 0.147 0.000 0.905 382 Q HN 0.632 nan 8.270 nan 0.000 0.420 383 H N -1.156 117.970 119.070 0.094 0.000 2.421 383 H HA -0.095 4.460 4.556 -0.001 0.000 0.298 383 H C 2.362 177.706 175.328 0.026 0.000 1.087 383 H CA 1.366 57.458 56.048 0.073 0.000 1.330 383 H CB 0.090 29.877 29.762 0.041 0.000 1.388 383 H HN 0.502 nan 8.280 nan 0.000 0.526 384 T N -1.277 113.300 114.554 0.039 0.000 2.821 384 T HA -0.186 4.163 4.350 -0.001 0.000 0.267 384 T C 1.656 176.246 174.700 -0.183 0.000 1.046 384 T CA 1.003 63.018 62.100 -0.142 0.000 1.139 384 T CB -0.551 68.119 68.868 -0.330 0.000 0.871 384 T HN 0.318 nan 8.240 nan 0.000 0.454 385 Y N 1.399 121.758 120.300 0.099 0.000 2.263 385 Y HA 0.107 4.656 4.550 -0.001 0.000 0.292 385 Y C 2.873 178.877 175.900 0.174 0.000 1.130 385 Y CA 0.275 58.457 58.100 0.136 0.000 1.179 385 Y CB -0.848 37.717 38.460 0.175 0.000 0.998 385 Y HN 0.047 nan 8.280 nan 0.000 0.532 386 V N 0.361 120.476 119.914 0.335 0.000 2.287 386 V HA -0.303 3.817 4.120 -0.001 0.000 0.248 386 V C 2.106 178.354 176.094 0.256 0.000 1.053 386 V CA 2.184 64.686 62.300 0.337 0.000 1.027 386 V CB -0.537 31.484 31.823 0.330 0.000 0.646 386 V HN 0.441 nan 8.190 nan 0.000 0.447 387 E N 0.050 120.344 120.200 0.156 0.000 2.106 387 E HA -0.176 4.173 4.350 -0.001 0.000 0.192 387 E C 2.346 178.976 176.600 0.049 0.000 0.984 387 E CA 1.254 57.699 56.400 0.074 0.000 0.806 387 E CB -0.289 29.427 29.700 0.027 0.000 0.750 387 E HN 0.607 nan 8.360 nan 0.000 0.458 388 A N 1.427 124.291 122.820 0.072 0.000 1.902 388 A HA -0.171 4.148 4.320 -0.001 0.000 0.217 388 A C 2.183 179.861 177.584 0.156 0.000 1.181 388 A CA 1.017 53.107 52.037 0.089 0.000 0.623 388 A CB -0.559 18.490 19.000 0.082 0.000 0.818 388 A HN 0.209 nan 8.150 nan 0.000 0.443 389 L N -0.613 120.735 121.223 0.208 0.000 2.042 389 L HA -0.196 4.144 4.340 -0.001 0.000 0.210 389 L C 2.320 179.300 176.870 0.185 0.000 1.076 389 L CA 2.721 57.722 54.840 0.269 0.000 0.749 389 L CB -0.888 41.389 42.059 0.364 0.000 0.893 389 L HN 0.658 nan 8.230 nan 0.000 0.432 390 H N -1.237 117.676 119.070 -0.262 0.000 2.293 390 H HA -0.163 4.392 4.556 -0.001 0.000 0.300 390 H C 2.089 177.228 175.328 -0.316 0.000 1.082 390 H CA 1.093 56.658 56.048 -0.806 0.000 1.308 390 H CB 0.212 29.342 29.762 -1.052 0.000 1.375 390 H HN 0.492 nan 8.280 nan 0.000 0.495 391 A N 0.273 123.030 122.820 -0.105 0.000 1.902 391 A HA -0.245 4.074 4.320 -0.001 0.000 0.217 391 A C 2.254 179.838 177.584 -0.000 0.000 1.181 391 A CA 1.635 53.612 52.037 -0.101 0.000 0.623 391 A CB -1.258 17.699 19.000 -0.073 0.000 0.818 391 A HN 0.703 nan 8.150 nan 0.000 0.443 392 Y N 0.510 120.812 120.300 0.003 0.000 2.145 392 Y HA -0.181 4.368 4.550 -0.001 0.000 0.286 392 Y C 2.347 178.299 175.900 0.086 0.000 1.145 392 Y CA 2.091 60.217 58.100 0.042 0.000 1.148 392 Y CB -0.290 38.211 38.460 0.069 0.000 0.981 392 Y HN 0.061 nan 8.280 nan 0.000 0.507 393 V N -0.718 119.320 119.914 0.206 0.000 2.626 393 V HA -0.258 3.861 4.120 -0.001 0.000 0.252 393 V C 2.311 178.462 176.094 0.095 0.000 1.067 393 V CA 1.970 64.411 62.300 0.234 0.000 1.081 393 V CB -0.716 31.322 31.823 0.360 0.000 0.686 393 V HN 0.385 nan 8.190 nan 0.000 0.468 394 S N -0.278 115.432 115.700 0.016 0.000 2.423 394 S HA 0.004 4.473 4.470 -0.001 0.000 0.231 394 S C 1.763 176.299 174.600 -0.106 0.000 1.014 394 S CA 1.229 59.406 58.200 -0.038 0.000 0.965 394 S CB -0.168 62.975 63.200 -0.094 0.000 0.785 394 S HN 0.557 nan 8.310 nan 0.000 0.495 395 I N -0.080 120.391 120.570 -0.166 0.000 2.494 395 I HA -0.072 4.097 4.170 -0.001 0.000 0.250 395 I C 2.340 178.326 176.117 -0.217 0.000 1.112 395 I CA 0.912 62.085 61.300 -0.210 0.000 1.438 395 I CB -0.422 37.417 38.000 -0.268 0.000 1.111 395 I HN 0.378 nan 8.210 nan 0.000 0.431 396 H N 0.523 119.331 119.070 -0.436 0.000 2.389 396 H HA -0.081 4.474 4.556 -0.002 0.000 0.299 396 H C 0.388 175.380 175.328 -0.560 0.000 1.081 396 H CA 0.966 56.724 56.048 -0.484 0.000 1.345 396 H CB 0.381 29.866 29.762 -0.462 0.000 1.393 396 H HN 0.279 nan 8.280 nan 0.000 0.520 397 H N -0.223 118.772 119.070 -0.126 0.000 2.379 397 H HA 0.142 4.697 4.556 -0.001 0.000 0.229 397 H C -1.862 173.371 175.328 -0.158 0.000 1.423 397 H CA -1.602 54.346 56.048 -0.166 0.000 1.375 397 H CB 1.257 30.936 29.762 -0.140 0.000 1.592 397 H HN 0.506 nan 8.280 nan 0.000 0.507 398 P HA -0.106 nan 4.420 nan 0.000 0.226 398 P C 0.734 177.785 177.300 -0.415 0.000 1.153 398 P CA 1.109 64.001 63.100 -0.346 0.000 0.777 398 P CB 0.478 31.884 31.700 -0.490 0.000 0.794 399 H N -1.410 117.682 119.070 0.035 0.000 2.592 399 H HA 0.271 4.826 4.556 -0.002 0.000 0.279 399 H C -0.247 175.100 175.328 0.032 0.000 1.089 399 H CA -0.136 55.929 56.048 0.028 0.000 1.150 399 H CB 0.498 30.270 29.762 0.018 0.000 1.575 399 H HN 0.147 nan 8.280 nan 0.000 0.547 400 D N 0.648 121.108 120.400 0.101 0.000 2.346 400 D HA 0.160 4.799 4.640 -0.001 0.000 0.255 400 D C 0.895 177.226 176.300 0.051 0.000 1.276 400 D CA -0.399 53.637 54.000 0.061 0.000 0.941 400 D CB 0.637 41.446 40.800 0.015 0.000 1.199 400 D HN -0.016 nan 8.370 nan 0.000 0.537 401 R N 1.889 122.428 120.500 0.064 0.000 2.285 401 R HA 0.089 4.429 4.340 -0.001 0.000 0.213 401 R C 1.570 177.916 176.300 0.077 0.000 1.068 401 R CA 0.454 56.608 56.100 0.090 0.000 1.004 401 R CB 0.377 30.731 30.300 0.089 0.000 0.873 401 R HN 0.425 nan 8.270 nan 0.000 0.467 402 L N -0.134 121.104 121.223 0.024 0.000 2.418 402 L HA -0.056 4.283 4.340 -0.001 0.000 0.218 402 L C 2.138 178.984 176.870 -0.039 0.000 1.125 402 L CA 0.269 55.103 54.840 -0.011 0.000 0.835 402 L CB -0.082 41.958 42.059 -0.032 0.000 0.953 402 L HN 0.163 nan 8.230 nan 0.000 0.454 403 M N -0.892 118.676 119.600 -0.053 0.000 2.108 403 M HA -0.253 4.226 4.480 -0.001 0.000 0.261 403 M C 2.311 178.613 176.300 0.005 0.000 1.066 403 M CA 1.864 57.096 55.300 -0.114 0.000 1.107 403 M CB -1.085 31.328 32.600 -0.311 0.000 1.356 403 M HN 0.233 nan 8.290 nan 0.000 0.406 404 F N 2.744 122.664 119.950 -0.051 0.000 2.051 404 F HA -0.102 4.424 4.527 -0.001 0.000 0.296 404 F C -0.708 175.044 175.800 -0.080 0.000 1.122 404 F CA 1.515 59.487 58.000 -0.046 0.000 1.201 404 F CB -2.154 36.801 39.000 -0.076 0.000 0.978 404 F HN 0.080 nan 8.300 nan 0.000 0.472 405 P HA -0.182 nan 4.420 nan 0.000 0.218 405 P C 1.409 178.535 177.300 -0.290 0.000 1.148 405 P CA 1.668 64.473 63.100 -0.493 0.000 0.822 405 P CB -0.339 31.198 31.700 -0.271 0.000 0.784 406 R N -0.776 119.612 120.500 -0.187 0.000 2.096 406 R HA -0.010 4.330 4.340 -0.001 0.000 0.235 406 R C 2.569 178.784 176.300 -0.142 0.000 1.127 406 R CA 1.397 57.412 56.100 -0.141 0.000 0.968 406 R CB -0.657 29.571 30.300 -0.120 0.000 0.861 406 R HN 0.302 nan 8.270 nan 0.000 0.440 407 M N 0.381 119.890 119.600 -0.151 0.000 2.099 407 M HA -0.151 4.328 4.480 -0.001 0.000 0.262 407 M C 2.331 178.554 176.300 -0.128 0.000 1.067 407 M CA 1.599 56.825 55.300 -0.124 0.000 1.124 407 M CB -0.309 32.253 32.600 -0.064 0.000 1.353 407 M HN 0.107 nan 8.290 nan 0.000 0.410 408 L N -0.274 120.820 121.223 -0.214 0.000 2.079 408 L HA -0.238 4.101 4.340 -0.001 0.000 0.210 408 L C 2.563 179.362 176.870 -0.119 0.000 1.081 408 L CA 0.887 55.612 54.840 -0.191 0.000 0.752 408 L CB -0.570 41.283 42.059 -0.344 0.000 0.896 408 L HN 0.411 nan 8.230 nan 0.000 0.433 409 M N -0.671 118.854 119.600 -0.125 0.000 2.460 409 M HA -0.123 4.356 4.480 -0.001 0.000 0.263 409 M C 2.002 178.289 176.300 -0.022 0.000 1.071 409 M CA 1.255 56.511 55.300 -0.074 0.000 1.096 409 M CB -0.785 31.767 32.600 -0.081 0.000 1.408 409 M HN 0.129 nan 8.290 nan 0.000 0.463 410 K N 0.552 120.946 120.400 -0.009 0.000 2.283 410 K HA 0.030 4.349 4.320 -0.001 0.000 0.202 410 K C 1.973 178.640 176.600 0.112 0.000 1.048 410 K CA 0.784 57.122 56.287 0.085 0.000 0.948 410 K CB -0.468 32.073 32.500 0.069 0.000 0.742 410 K HN 0.414 nan 8.250 nan 0.000 0.458 411 L N 0.549 121.798 121.223 0.043 0.000 2.191 411 L HA -0.155 4.184 4.340 -0.001 0.000 0.212 411 L C 2.277 179.150 176.870 0.005 0.000 1.103 411 L CA 0.610 55.465 54.840 0.025 0.000 0.769 411 L CB -0.599 41.471 42.059 0.018 0.000 0.908 411 L HN -0.131 nan 8.230 nan 0.000 0.438 412 V N -0.999 118.917 119.914 0.004 0.000 2.307 412 V HA -0.248 3.871 4.120 -0.001 0.000 0.245 412 V C 2.548 178.635 176.094 -0.012 0.000 1.045 412 V CA 2.016 64.313 62.300 -0.006 0.000 1.024 412 V CB -0.469 31.350 31.823 -0.008 0.000 0.651 412 V HN 0.369 nan 8.190 nan 0.000 0.449 413 S N 0.174 115.882 115.700 0.014 0.000 2.368 413 S HA -0.128 4.341 4.470 -0.001 0.000 0.225 413 S C 1.934 176.452 174.600 -0.137 0.000 1.030 413 S CA 1.475 59.674 58.200 -0.001 0.000 0.999 413 S CB -0.429 62.861 63.200 0.151 0.000 0.844 413 S HN 0.455 nan 8.310 nan 0.000 0.459 414 L N 0.926 122.046 121.223 -0.172 0.000 2.127 414 L HA -0.132 4.207 4.340 -0.001 0.000 0.211 414 L C 2.738 179.505 176.870 -0.172 0.000 1.089 414 L CA 0.960 55.631 54.840 -0.281 0.000 0.757 414 L CB -0.389 41.556 42.059 -0.190 0.000 0.899 414 L HN 0.168 nan 8.230 nan 0.000 0.434 415 R N -0.514 119.930 120.500 -0.093 0.000 2.075 415 R HA -0.082 4.257 4.340 -0.001 0.000 0.232 415 R C 2.257 178.519 176.300 -0.065 0.000 1.126 415 R CA 1.582 57.645 56.100 -0.062 0.000 0.963 415 R CB -1.243 29.037 30.300 -0.032 0.000 0.858 415 R HN 0.307 nan 8.270 nan 0.000 0.435 416 T N 2.028 116.540 114.554 -0.069 0.000 2.788 416 T HA -0.040 4.309 4.350 -0.001 0.000 0.268 416 T C 1.995 176.649 174.700 -0.076 0.000 1.044 416 T CA 0.881 62.945 62.100 -0.059 0.000 1.139 416 T CB -0.135 68.704 68.868 -0.048 0.000 0.867 416 T HN 0.120 nan 8.240 nan 0.000 0.454 417 L N 0.843 121.985 121.223 -0.135 0.000 2.131 417 L HA -0.081 4.258 4.340 -0.001 0.000 0.210 417 L C 2.819 179.632 176.870 -0.094 0.000 1.092 417 L CA 0.887 55.631 54.840 -0.161 0.000 0.759 417 L CB -0.489 41.368 42.059 -0.337 0.000 0.903 417 L HN 0.283 nan 8.230 nan 0.000 0.435 418 S N -0.361 115.283 115.700 -0.094 0.000 2.382 418 S HA -0.185 4.284 4.470 -0.001 0.000 0.228 418 S C 2.245 176.854 174.600 0.015 0.000 1.027 418 S CA 1.700 59.876 58.200 -0.040 0.000 0.991 418 S CB -0.137 63.038 63.200 -0.042 0.000 0.823 418 S HN 0.617 nan 8.310 nan 0.000 0.469 419 S N 0.612 116.306 115.700 -0.011 0.000 2.387 419 S HA -0.004 4.465 4.470 -0.001 0.000 0.226 419 S C 1.827 176.419 174.600 -0.014 0.000 1.026 419 S CA 1.053 59.243 58.200 -0.017 0.000 0.972 419 S CB -0.828 62.355 63.200 -0.028 0.000 0.814 419 S HN 0.350 nan 8.310 nan 0.000 0.477 420 V N 2.852 122.773 119.914 0.013 0.000 2.332 420 V HA -0.251 3.868 4.120 -0.001 0.000 0.248 420 V C 2.786 178.952 176.094 0.121 0.000 1.055 420 V CA 2.274 64.612 62.300 0.063 0.000 1.038 420 V CB -1.174 30.693 31.823 0.073 0.000 0.651 420 V HN 0.722 nan 8.190 nan 0.000 0.450 421 H N 1.060 120.155 119.070 0.042 0.000 2.321 421 H HA -0.162 4.393 4.556 -0.001 0.000 0.300 421 H C 2.504 177.711 175.328 -0.203 0.000 1.087 421 H CA 2.153 58.177 56.048 -0.040 0.000 1.319 421 H CB -0.014 29.668 29.762 -0.133 0.000 1.379 421 H HN 0.578 nan 8.280 nan 0.000 0.501 422 S N 0.152 115.672 115.700 -0.299 0.000 2.419 422 S HA -0.136 4.333 4.470 -0.001 0.000 0.233 422 S C 1.835 176.314 174.600 -0.202 0.000 1.016 422 S CA 1.329 59.352 58.200 -0.296 0.000 0.974 422 S CB -0.262 62.875 63.200 -0.105 0.000 0.786 422 S HN 0.575 nan 8.310 nan 0.000 0.492 423 E N 0.713 120.817 120.200 -0.160 0.000 2.107 423 E HA -0.141 4.209 4.350 -0.001 0.000 0.191 423 E C 2.229 178.768 176.600 -0.102 0.000 0.982 423 E CA 1.121 57.459 56.400 -0.103 0.000 0.809 423 E CB -0.193 29.457 29.700 -0.083 0.000 0.756 423 E HN 0.590 nan 8.360 nan 0.000 0.459 424 Q N 0.895 120.536 119.800 -0.265 0.000 2.119 424 Q HA -0.111 4.228 4.340 -0.001 0.000 0.201 424 Q C 2.026 177.829 176.000 -0.329 0.000 0.972 424 Q CA 1.189 56.752 55.803 -0.400 0.000 0.847 424 Q CB -0.124 28.024 28.738 -0.984 0.000 0.903 424 Q HN 0.096 nan 8.270 nan 0.000 0.433 425 V N 0.496 120.171 119.914 -0.398 0.000 2.343 425 V HA -0.193 3.926 4.120 -0.001 0.000 0.247 425 V C 1.984 178.028 176.094 -0.082 0.000 1.051 425 V CA 1.847 63.994 62.300 -0.254 0.000 1.036 425 V CB -0.733 30.893 31.823 -0.329 0.000 0.654 425 V HN 0.453 nan 8.190 nan 0.000 0.451 426 F N 1.447 121.292 119.950 -0.175 0.000 2.102 426 F HA -0.179 4.346 4.527 -0.003 0.000 0.298 426 F C 2.293 178.037 175.800 -0.093 0.000 1.105 426 F CA 1.608 59.544 58.000 -0.108 0.000 1.239 426 F CB -0.508 38.434 39.000 -0.097 0.000 0.991 426 F HN 0.083 nan 8.300 nan 0.000 0.474 427 A N 0.576 123.464 122.820 0.113 0.000 1.933 427 A HA -0.149 4.170 4.320 -0.001 0.000 0.218 427 A C 2.283 179.812 177.584 -0.093 0.000 1.175 427 A CA 1.777 53.825 52.037 0.018 0.000 0.628 427 A CB -1.218 17.797 19.000 0.024 0.000 0.814 427 A HN 0.510 nan 8.150 nan 0.000 0.444 428 L N -0.308 120.852 121.223 -0.105 0.000 2.083 428 L HA -0.231 4.108 4.340 -0.001 0.000 0.209 428 L C 2.857 179.645 176.870 -0.136 0.000 1.083 428 L CA 1.854 56.626 54.840 -0.113 0.000 0.752 428 L CB -0.519 41.514 42.059 -0.044 0.000 0.899 428 L HN 0.602 nan 8.230 nan 0.000 0.433 429 R N 0.238 120.634 120.500 -0.175 0.000 2.161 429 R HA -0.046 4.293 4.340 -0.001 0.000 0.213 429 R C 2.082 178.240 176.300 -0.236 0.000 1.055 429 R CA 0.649 56.631 56.100 -0.198 0.000 0.996 429 R CB -0.507 29.663 30.300 -0.217 0.000 0.901 429 R HN 0.298 nan 8.270 nan 0.000 0.456 430 L N 1.181 122.227 121.223 -0.295 0.000 2.042 430 L HA -0.175 4.164 4.340 -0.001 0.000 0.210 430 L C 2.059 178.848 176.870 -0.134 0.000 1.076 430 L CA 1.673 56.383 54.840 -0.216 0.000 0.749 430 L CB -0.493 41.466 42.059 -0.166 0.000 0.893 430 L HN 0.345 nan 8.230 nan 0.000 0.432 431 Q N -0.520 119.204 119.800 -0.127 0.000 2.444 431 Q HA -0.059 4.281 4.340 -0.001 0.000 0.206 431 Q C -0.351 175.580 176.000 -0.114 0.000 0.948 431 Q CA 0.085 55.822 55.803 -0.111 0.000 0.946 431 Q CB 0.118 28.783 28.738 -0.123 0.000 1.027 431 Q HN 0.339 nan 8.270 nan 0.000 0.513 432 D N 0.830 121.162 120.400 -0.113 0.000 2.751 432 D HA -0.171 4.468 4.640 -0.001 0.000 0.233 432 D C -0.631 175.608 176.300 -0.100 0.000 1.149 432 D CA 0.934 54.877 54.000 -0.094 0.000 0.682 432 D CB -0.469 40.286 40.800 -0.075 0.000 1.068 432 D HN 0.101 nan 8.370 nan 0.000 0.429 433 K N 0.837 121.157 120.400 -0.133 0.000 2.234 433 K HA 0.219 4.538 4.320 -0.001 0.000 0.277 433 K C -0.221 176.344 176.600 -0.058 0.000 1.038 433 K CA -0.670 55.506 56.287 -0.185 0.000 0.888 433 K CB 0.680 32.950 32.500 -0.384 0.000 1.091 433 K HN -0.172 nan 8.250 nan 0.000 0.467 434 K N 4.252 124.667 120.400 0.026 0.000 2.211 434 K HA 0.269 4.588 4.320 -0.001 0.000 0.275 434 K C -0.108 176.623 176.600 0.218 0.000 1.024 434 K CA -0.471 55.873 56.287 0.094 0.000 0.887 434 K CB 0.999 33.534 32.500 0.059 0.000 1.084 434 K HN 0.563 nan 8.250 nan 0.000 0.463 435 L N 5.532 126.869 121.223 0.189 0.000 2.397 435 L HA 0.184 4.523 4.340 -0.001 0.000 0.271 435 L C -1.615 175.315 176.870 0.101 0.000 1.148 435 L CA -1.693 53.261 54.840 0.190 0.000 0.825 435 L CB 0.518 42.690 42.059 0.189 0.000 1.117 435 L HN 0.338 nan 8.230 nan 0.000 0.456 436 P HA 0.106 nan 4.420 nan 0.000 0.270 436 P C -2.286 175.005 177.300 -0.015 0.000 1.223 436 P CA -1.311 61.798 63.100 0.014 0.000 0.785 436 P CB 0.052 31.742 31.700 -0.017 0.000 0.923 437 P HA -0.189 nan 4.420 nan 0.000 0.217 437 P C 1.847 179.103 177.300 -0.072 0.000 1.162 437 P CA 1.285 64.363 63.100 -0.036 0.000 0.901 437 P CB -0.132 31.549 31.700 -0.032 0.000 0.793 438 L N -1.124 120.038 121.223 -0.101 0.000 2.012 438 L HA -0.185 4.155 4.340 -0.001 0.000 0.210 438 L C 2.272 178.986 176.870 -0.260 0.000 1.073 438 L CA 1.812 56.557 54.840 -0.159 0.000 0.748 438 L CB -0.764 41.198 42.059 -0.162 0.000 0.891 438 L HN -0.024 nan 8.230 nan 0.000 0.431 439 L N -1.204 119.857 121.223 -0.270 0.000 2.046 439 L HA -0.223 4.116 4.340 -0.001 0.000 0.208 439 L C 2.782 179.530 176.870 -0.204 0.000 1.077 439 L CA 1.381 55.974 54.840 -0.411 0.000 0.747 439 L CB -0.780 41.162 42.059 -0.196 0.000 0.896 439 L HN 0.279 nan 8.230 nan 0.000 0.432 440 S N -0.229 115.437 115.700 -0.057 0.000 2.368 440 S HA -0.261 4.208 4.470 -0.001 0.000 0.225 440 S C 1.958 176.550 174.600 -0.014 0.000 1.030 440 S CA 1.770 59.981 58.200 0.017 0.000 0.999 440 S CB -0.123 63.089 63.200 0.020 0.000 0.844 440 S HN 0.477 nan 8.310 nan 0.000 0.459 441 E N 0.661 120.817 120.200 -0.073 0.000 2.058 441 E HA -0.166 4.183 4.350 -0.001 0.000 0.194 441 E C 2.092 178.644 176.600 -0.079 0.000 0.997 441 E CA 1.744 58.104 56.400 -0.068 0.000 0.801 441 E CB -0.350 29.299 29.700 -0.086 0.000 0.746 441 E HN 0.833 nan 8.360 nan 0.000 0.450 442 I N -2.597 117.853 120.570 -0.200 0.000 2.500 442 I HA -0.062 4.107 4.170 -0.001 0.000 0.252 442 I C 1.459 177.582 176.117 0.010 0.000 1.142 442 I CA 0.622 61.793 61.300 -0.216 0.000 1.451 442 I CB -0.292 37.427 38.000 -0.468 0.000 1.093 442 I HN 0.124 nan 8.210 nan 0.000 0.430 443 W N 1.184 122.521 121.300 0.060 0.000 2.866 443 W HA 0.306 4.965 4.660 -0.002 0.000 0.258 443 W C 0.498 177.042 176.519 0.042 0.000 1.183 443 W CA -0.411 56.984 57.345 0.084 0.000 1.451 443 W CB -0.712 28.837 29.460 0.148 0.000 0.959 443 W HN -0.021 nan 8.180 nan 0.000 0.622 444 D N 1.098 121.640 120.400 0.237 0.000 2.414 444 D HA 0.148 4.788 4.640 -0.001 0.000 0.242 444 D C 0.568 176.929 176.300 0.101 0.000 1.129 444 D CA 0.478 54.558 54.000 0.134 0.000 0.885 444 D CB 2.352 43.203 40.800 0.084 0.000 1.198 444 D HN -0.357 nan 8.370 nan 0.000 0.437 445 V N 0.000 119.961 119.914 0.079 0.000 2.409 445 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 445 V CA 0.000 62.340 62.300 0.067 0.000 1.235 445 V CB 0.000 31.871 31.823 0.080 0.000 1.184 445 V HN 0.000 nan 8.190 nan 0.000 0.556