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 2r9g_1_L DATA FIRST_RESID 230 DATA SEQUENCE ALTHDKNGDA HYDVISAFQK SIRGSDVDAA LHYLARLVEA GDLASICRRL DATA SEQUENCE MVIGYEDIGL GNPAAAARTV NAVLAAEKLG LPEARIPLAD VVVDLCLSPK DATA SEQUENCE SNSAYMALDA ALADIREGKA GDVPDHLRDS HYXXXXXXNR GVGYQYPHHF DATA SEQUENCE DQAWVNQQYL PDKLKNAQYY QPKDTGKYEQ ALGQQYYRIK EWKE 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 230 A HA 0.000 nan 4.320 nan 0.000 0.244 230 A C 0.000 177.469 177.584 -0.191 0.000 1.274 230 A CA 0.000 52.014 52.037 -0.038 0.000 0.836 230 A CB 0.000 19.025 19.000 0.042 0.000 0.831 231 L N 0.470 121.558 121.223 -0.225 0.000 2.416 231 L HA 0.232 4.572 4.340 -0.000 0.000 0.216 231 L C 0.133 176.822 176.870 -0.302 0.000 1.098 231 L CA 1.249 55.975 54.840 -0.189 0.000 0.840 231 L CB 0.459 42.464 42.059 -0.090 0.000 0.981 231 L HN 0.293 nan 8.230 nan 0.000 0.462 232 T N -1.688 112.590 114.554 -0.461 0.000 2.993 232 T HA 0.344 4.694 4.350 -0.000 0.000 0.312 232 T C -0.363 174.017 174.700 -0.534 0.000 1.115 232 T CA -0.509 61.341 62.100 -0.417 0.000 1.027 232 T CB 1.405 70.159 68.868 -0.189 0.000 1.116 232 T HN 0.025 nan 8.240 nan 0.000 0.464 233 H N 0.939 119.989 119.070 -0.034 0.000 2.472 233 H HA 0.228 4.784 4.556 -0.000 0.000 0.287 233 H C -0.163 175.155 175.328 -0.017 0.000 1.112 233 H CA -0.521 55.512 56.048 -0.026 0.000 1.021 233 H CB 0.357 30.099 29.762 -0.034 0.000 1.635 233 H HN 0.577 nan 8.280 nan 0.000 0.559 234 D N 1.207 121.628 120.400 0.035 0.000 2.425 234 D HA -0.013 4.627 4.640 -0.000 0.000 0.247 234 D C 1.504 177.818 176.300 0.023 0.000 1.147 234 D CA -0.137 53.878 54.000 0.025 0.000 0.879 234 D CB 1.160 41.963 40.800 0.004 0.000 1.179 234 D HN -0.109 nan 8.370 nan 0.000 0.456 235 K N 2.666 123.079 120.400 0.022 0.000 2.103 235 K HA -0.195 4.125 4.320 -0.000 0.000 0.207 235 K C 1.240 177.856 176.600 0.026 0.000 1.048 235 K CA 1.017 57.318 56.287 0.024 0.000 0.930 235 K CB -0.093 32.418 32.500 0.018 0.000 0.716 235 K HN 0.488 nan 8.250 nan 0.000 0.444 236 N N -0.882 117.838 118.700 0.032 0.000 2.422 236 N HA -0.047 4.692 4.740 -0.000 0.000 0.181 236 N C 0.681 176.201 175.510 0.016 0.000 1.080 236 N CA 1.056 54.127 53.050 0.034 0.000 0.893 236 N CB 0.475 38.997 38.487 0.058 0.000 0.973 236 N HN 0.285 nan 8.380 nan 0.000 0.456 237 G N -0.345 108.457 108.800 0.003 0.000 2.157 237 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.248 237 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.248 237 G C -0.524 174.354 174.900 -0.037 0.000 0.979 237 G CA 0.035 45.124 45.100 -0.018 0.000 0.650 237 G HN 0.358 nan 8.290 nan 0.000 0.529 238 D N 0.997 121.379 120.400 -0.030 0.000 2.399 238 D HA 0.497 5.137 4.640 -0.000 0.000 0.241 238 D C 1.148 177.367 176.300 -0.134 0.000 1.133 238 D CA 0.830 54.793 54.000 -0.062 0.000 0.890 238 D CB 1.090 41.873 40.800 -0.029 0.000 1.201 238 D HN 0.701 nan 8.370 nan 0.000 0.432 239 A N 2.067 124.742 122.820 -0.241 0.000 2.498 239 A HA -0.063 4.256 4.320 -0.000 0.000 0.239 239 A C 1.171 178.489 177.584 -0.444 0.000 1.068 239 A CA 0.091 51.847 52.037 -0.468 0.000 0.766 239 A CB 0.175 18.614 19.000 -0.934 0.000 1.003 239 A HN 0.802 nan 8.150 nan 0.000 0.497 240 H N 1.634 120.442 119.070 -0.436 0.000 2.352 240 H HA -0.255 4.301 4.556 -0.000 0.000 0.299 240 H C 1.455 176.682 175.328 -0.169 0.000 1.097 240 H CA 3.133 59.043 56.048 -0.229 0.000 1.311 240 H CB -0.373 29.319 29.762 -0.118 0.000 1.377 240 H HN 0.906 nan 8.280 nan 0.000 0.504 241 Y N -1.808 118.459 120.300 -0.056 0.000 2.352 241 Y HA 0.013 4.563 4.550 -0.000 0.000 0.292 241 Y C 1.670 177.503 175.900 -0.111 0.000 1.136 241 Y CA 0.635 58.675 58.100 -0.099 0.000 1.227 241 Y CB -0.299 38.151 38.460 -0.016 0.000 0.991 241 Y HN 0.100 nan 8.280 nan 0.000 0.545 242 D N 0.772 121.094 120.400 -0.129 0.000 2.162 242 D HA -0.098 4.542 4.640 -0.000 0.000 0.203 242 D C 2.314 178.518 176.300 -0.160 0.000 0.967 242 D CA 1.320 55.276 54.000 -0.073 0.000 0.840 242 D CB -0.138 40.606 40.800 -0.094 0.000 0.972 242 D HN 0.359 nan 8.370 nan 0.000 0.482 243 V N 1.130 120.920 119.914 -0.207 0.000 2.358 243 V HA -0.168 3.952 4.120 -0.000 0.000 0.246 243 V C 2.525 178.485 176.094 -0.223 0.000 1.047 243 V CA 0.931 63.097 62.300 -0.224 0.000 1.035 243 V CB -0.347 31.394 31.823 -0.138 0.000 0.658 243 V HN 0.161 nan 8.190 nan 0.000 0.452 244 I N 0.470 120.895 120.570 -0.241 0.000 2.163 244 I HA -0.274 3.896 4.170 -0.000 0.000 0.243 244 I C 2.787 178.892 176.117 -0.019 0.000 1.085 244 I CA 1.979 63.204 61.300 -0.125 0.000 1.347 244 I CB -0.438 37.442 38.000 -0.200 0.000 1.044 244 I HN 0.378 nan 8.210 nan 0.000 0.408 245 S N 0.588 116.252 115.700 -0.061 0.000 2.356 245 S HA -0.197 4.273 4.470 -0.000 0.000 0.223 245 S C 2.229 176.762 174.600 -0.111 0.000 1.032 245 S CA 1.475 59.642 58.200 -0.054 0.000 1.005 245 S CB -0.253 62.932 63.200 -0.025 0.000 0.867 245 S HN 0.461 nan 8.310 nan 0.000 0.449 246 A N 0.791 123.467 122.820 -0.239 0.000 1.902 246 A HA -0.000 4.320 4.320 -0.000 0.000 0.217 246 A C 1.979 179.374 177.584 -0.315 0.000 1.181 246 A CA 1.655 53.426 52.037 -0.443 0.000 0.623 246 A CB -1.167 17.218 19.000 -1.025 0.000 0.818 246 A HN 0.653 nan 8.150 nan 0.000 0.443 247 F N 0.780 120.511 119.950 -0.365 0.000 2.065 247 F HA -0.273 4.254 4.527 -0.000 0.000 0.298 247 F C 2.490 178.265 175.800 -0.042 0.000 1.112 247 F CA 2.316 60.267 58.000 -0.080 0.000 1.212 247 F CB -0.812 38.155 39.000 -0.055 0.000 0.975 247 F HN 0.443 nan 8.300 nan 0.000 0.476 248 Q N 0.302 120.005 119.800 -0.161 0.000 2.050 248 Q HA -0.228 4.111 4.340 -0.000 0.000 0.202 248 Q C 2.177 178.066 176.000 -0.185 0.000 0.980 248 Q CA 2.179 57.834 55.803 -0.247 0.000 0.840 248 Q CB -0.213 28.445 28.738 -0.132 0.000 0.898 248 Q HN 0.428 nan 8.270 nan 0.000 0.424 249 K N -0.163 120.170 120.400 -0.112 0.000 2.097 249 K HA -0.067 4.253 4.320 -0.000 0.000 0.206 249 K C 2.271 178.843 176.600 -0.046 0.000 1.049 249 K CA 1.405 57.650 56.287 -0.070 0.000 0.933 249 K CB 0.018 32.489 32.500 -0.049 0.000 0.717 249 K HN 0.121 nan 8.250 nan 0.000 0.442 250 S N 1.195 116.884 115.700 -0.019 0.000 2.368 250 S HA -0.092 4.378 4.470 -0.000 0.000 0.225 250 S C 1.963 176.544 174.600 -0.031 0.000 1.030 250 S CA 1.061 59.286 58.200 0.042 0.000 0.999 250 S CB -0.215 63.104 63.200 0.197 0.000 0.844 250 S HN 0.198 nan 8.310 nan 0.000 0.459 251 I N 1.187 121.675 120.570 -0.137 0.000 2.163 251 I HA -0.173 3.997 4.170 -0.000 0.000 0.240 251 I C 2.769 178.815 176.117 -0.118 0.000 1.081 251 I CA 1.146 62.346 61.300 -0.167 0.000 1.353 251 I CB -0.376 37.437 38.000 -0.312 0.000 1.054 251 I HN 0.213 nan 8.210 nan 0.000 0.407 252 R N 1.281 121.708 120.500 -0.123 0.000 2.096 252 R HA -0.186 4.154 4.340 -0.000 0.000 0.240 252 R C 2.022 178.292 176.300 -0.051 0.000 1.139 252 R CA 1.917 57.966 56.100 -0.086 0.000 0.952 252 R CB -0.556 29.693 30.300 -0.085 0.000 0.854 252 R HN 0.437 nan 8.270 nan 0.000 0.436 253 G N -1.231 107.546 108.800 -0.038 0.000 3.026 253 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.208 253 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.208 253 G C 0.210 175.103 174.900 -0.011 0.000 1.169 253 G CA 0.481 45.571 45.100 -0.016 0.000 0.788 253 G HN 0.342 nan 8.290 nan 0.000 0.533 254 S N -0.516 115.171 115.700 -0.022 0.000 3.586 254 S HA -0.168 4.302 4.470 -0.000 0.000 0.309 254 S C -0.033 174.566 174.600 -0.003 0.000 1.195 254 S CA 0.801 58.991 58.200 -0.016 0.000 0.895 254 S CB -1.075 62.117 63.200 -0.013 0.000 0.983 254 S HN 0.584 nan 8.310 nan 0.000 0.563 255 D N 1.072 121.477 120.400 0.009 0.000 2.467 255 D HA 0.440 5.080 4.640 -0.000 0.000 0.220 255 D C 1.162 177.483 176.300 0.035 0.000 1.103 255 D CA -0.220 53.795 54.000 0.025 0.000 0.886 255 D CB 1.184 42.010 40.800 0.044 0.000 1.025 255 D HN 0.093 nan 8.370 nan 0.000 0.514 256 V N 3.542 123.470 119.914 0.024 0.000 2.295 256 V HA -0.211 3.908 4.120 -0.000 0.000 0.246 256 V C 1.800 177.923 176.094 0.047 0.000 1.049 256 V CA 1.461 63.780 62.300 0.031 0.000 1.024 256 V CB -0.172 31.662 31.823 0.019 0.000 0.648 256 V HN 0.514 nan 8.190 nan 0.000 0.447 257 D N 0.435 120.854 120.400 0.031 0.000 2.144 257 D HA -0.088 4.552 4.640 -0.000 0.000 0.200 257 D C 2.232 178.549 176.300 0.029 0.000 0.978 257 D CA 1.583 55.597 54.000 0.023 0.000 0.833 257 D CB -0.187 40.612 40.800 -0.002 0.000 0.961 257 D HN 0.458 nan 8.370 nan 0.000 0.470 258 A N 1.472 124.316 122.820 0.039 0.000 1.873 258 A HA -0.017 4.303 4.320 -0.000 0.000 0.215 258 A C 2.381 180.070 177.584 0.175 0.000 1.186 258 A CA 2.107 54.177 52.037 0.054 0.000 0.616 258 A CB -0.747 18.332 19.000 0.133 0.000 0.823 258 A HN 0.226 nan 8.150 nan 0.000 0.442 259 A N -0.292 122.661 122.820 0.221 0.000 1.908 259 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 259 A C 2.173 179.966 177.584 0.349 0.000 1.181 259 A CA 1.612 53.844 52.037 0.325 0.000 0.627 259 A CB -0.629 18.460 19.000 0.149 0.000 0.818 259 A HN 0.479 nan 8.150 nan 0.000 0.445 260 L N -1.660 119.675 121.223 0.187 0.000 2.093 260 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 260 L C 2.599 179.504 176.870 0.059 0.000 1.085 260 L CA 1.608 56.522 54.840 0.123 0.000 0.755 260 L CB -0.646 41.458 42.059 0.075 0.000 0.904 260 L HN 0.695 nan 8.230 nan 0.000 0.435 261 H N -0.609 118.421 119.070 -0.067 0.000 2.321 261 H HA -0.228 4.327 4.556 -0.000 0.000 0.300 261 H C 2.053 177.268 175.328 -0.187 0.000 1.087 261 H CA 2.028 57.963 56.048 -0.187 0.000 1.319 261 H CB -0.173 29.380 29.762 -0.349 0.000 1.379 261 H HN 0.204 nan 8.280 nan 0.000 0.501 262 Y N -0.410 119.839 120.300 -0.085 0.000 2.242 262 Y HA -0.089 4.461 4.550 -0.000 0.000 0.291 262 Y C 2.467 178.180 175.900 -0.313 0.000 1.137 262 Y CA 0.944 58.948 58.100 -0.159 0.000 1.181 262 Y CB -0.734 37.802 38.460 0.127 0.000 0.989 262 Y HN 0.294 nan 8.280 nan 0.000 0.527 263 L N 0.423 121.561 121.223 -0.140 0.000 2.012 263 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 263 L C 2.357 179.086 176.870 -0.235 0.000 1.073 263 L CA 2.117 56.735 54.840 -0.370 0.000 0.748 263 L CB -1.170 40.838 42.059 -0.085 0.000 0.891 263 L HN 0.124 nan 8.230 nan 0.000 0.431 264 A N -0.578 122.142 122.820 -0.166 0.000 1.933 264 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 264 A C 2.452 179.938 177.584 -0.163 0.000 1.175 264 A CA 1.860 53.811 52.037 -0.143 0.000 0.628 264 A CB -0.569 18.362 19.000 -0.114 0.000 0.814 264 A HN 0.515 nan 8.150 nan 0.000 0.444 265 R N -0.734 119.625 120.500 -0.235 0.000 2.081 265 R HA -0.021 4.319 4.340 -0.000 0.000 0.235 265 R C 2.042 178.279 176.300 -0.104 0.000 1.131 265 R CA 1.455 57.453 56.100 -0.170 0.000 0.960 265 R CB -0.427 29.763 30.300 -0.185 0.000 0.856 265 R HN 0.529 nan 8.270 nan 0.000 0.436 266 L N -0.163 120.972 121.223 -0.147 0.000 2.093 266 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 266 L C 2.293 179.115 176.870 -0.080 0.000 1.085 266 L CA 0.830 55.600 54.840 -0.115 0.000 0.755 266 L CB -0.322 41.584 42.059 -0.254 0.000 0.904 266 L HN 0.058 nan 8.230 nan 0.000 0.435 267 V N -0.474 119.377 119.914 -0.106 0.000 2.295 267 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 267 V C 2.553 178.618 176.094 -0.049 0.000 1.049 267 V CA 1.596 63.853 62.300 -0.072 0.000 1.024 267 V CB -0.396 31.383 31.823 -0.073 0.000 0.648 267 V HN 0.413 nan 8.190 nan 0.000 0.447 268 E N 0.207 120.377 120.200 -0.050 0.000 2.085 268 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 268 E C 2.314 178.905 176.600 -0.016 0.000 0.994 268 E CA 1.553 57.933 56.400 -0.033 0.000 0.801 268 E CB -0.403 29.277 29.700 -0.034 0.000 0.743 268 E HN 0.577 nan 8.360 nan 0.000 0.453 269 A N -0.230 122.592 122.820 0.004 0.000 2.015 269 A HA 0.050 4.369 4.320 -0.000 0.000 0.219 269 A C 1.906 179.499 177.584 0.015 0.000 1.163 269 A CA 1.858 53.924 52.037 0.049 0.000 0.646 269 A CB -0.290 18.761 19.000 0.085 0.000 0.806 269 A HN 0.361 nan 8.150 nan 0.000 0.448 270 G N -1.125 107.669 108.800 -0.011 0.000 2.176 270 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.232 270 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.232 270 G C -0.015 174.870 174.900 -0.026 0.000 0.986 270 G CA 0.388 45.470 45.100 -0.030 0.000 0.643 270 G HN 0.570 nan 8.290 nan 0.000 0.522 271 D N 0.802 121.193 120.400 -0.015 0.000 2.494 271 D HA 0.420 5.060 4.640 -0.000 0.000 0.217 271 D C 1.599 177.902 176.300 0.005 0.000 1.153 271 D CA -0.601 53.388 54.000 -0.018 0.000 0.954 271 D CB 0.493 41.254 40.800 -0.065 0.000 1.034 271 D HN 0.107 nan 8.370 nan 0.000 0.518 272 L N 4.041 125.262 121.223 -0.003 0.000 2.093 272 L HA 0.017 4.357 4.340 -0.000 0.000 0.208 272 L C 2.048 178.929 176.870 0.017 0.000 1.085 272 L CA 1.913 56.754 54.840 0.002 0.000 0.755 272 L CB -0.577 41.480 42.059 -0.003 0.000 0.904 272 L HN 0.370 nan 8.230 nan 0.000 0.435 273 A N -1.565 121.266 122.820 0.019 0.000 1.940 273 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 273 A C 2.394 180.007 177.584 0.049 0.000 1.176 273 A CA 2.013 54.068 52.037 0.029 0.000 0.631 273 A CB -0.811 18.201 19.000 0.021 0.000 0.814 273 A HN 0.528 nan 8.150 nan 0.000 0.446 274 S N -0.305 115.434 115.700 0.065 0.000 2.371 274 S HA -0.034 4.436 4.470 -0.000 0.000 0.224 274 S C 1.798 176.461 174.600 0.105 0.000 1.029 274 S CA 1.200 59.468 58.200 0.113 0.000 0.978 274 S CB -0.444 62.881 63.200 0.208 0.000 0.833 274 S HN 0.561 nan 8.310 nan 0.000 0.466 275 I N 1.132 121.744 120.570 0.069 0.000 2.163 275 I HA -0.272 3.898 4.170 -0.000 0.000 0.243 275 I C 2.392 178.566 176.117 0.094 0.000 1.085 275 I CA 0.895 62.216 61.300 0.035 0.000 1.347 275 I CB -0.648 37.328 38.000 -0.040 0.000 1.044 275 I HN 0.350 nan 8.210 nan 0.000 0.408 276 C N 0.568 119.912 119.300 0.072 0.000 2.413 276 C HA -0.147 4.313 4.460 -0.000 0.000 0.276 276 C C 2.980 178.022 174.990 0.087 0.000 1.236 276 C CA 0.853 59.916 59.018 0.076 0.000 1.735 276 C CB -1.213 26.559 27.740 0.053 0.000 2.031 276 C HN 0.409 nan 8.230 nan 0.000 0.474 277 R N 0.095 120.645 120.500 0.082 0.000 2.081 277 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 277 R C 2.414 178.770 176.300 0.093 0.000 1.131 277 R CA 1.328 57.476 56.100 0.080 0.000 0.960 277 R CB -0.324 30.018 30.300 0.070 0.000 0.856 277 R HN 0.314 nan 8.270 nan 0.000 0.436 278 R N 1.050 121.621 120.500 0.117 0.000 2.092 278 R HA -0.008 4.332 4.340 -0.000 0.000 0.231 278 R C 2.067 178.446 176.300 0.132 0.000 1.119 278 R CA 1.141 57.321 56.100 0.133 0.000 0.970 278 R CB -0.672 29.745 30.300 0.195 0.000 0.864 278 R HN 0.196 nan 8.270 nan 0.000 0.440 279 L N -0.438 120.892 121.223 0.178 0.000 2.042 279 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 279 L C 2.313 179.212 176.870 0.048 0.000 1.076 279 L CA 1.622 56.534 54.840 0.121 0.000 0.749 279 L CB -0.222 41.931 42.059 0.156 0.000 0.893 279 L HN 0.309 nan 8.230 nan 0.000 0.432 280 M N -1.533 118.119 119.600 0.086 0.000 2.086 280 M HA -0.213 4.267 4.480 -0.000 0.000 0.261 280 M C 2.237 178.647 176.300 0.182 0.000 1.067 280 M CA 1.423 56.807 55.300 0.140 0.000 1.116 280 M CB -0.371 32.337 32.600 0.180 0.000 1.348 280 M HN 0.081 nan 8.290 nan 0.000 0.407 281 V N 0.932 120.909 119.914 0.106 0.000 2.282 281 V HA -0.300 3.820 4.120 -0.000 0.000 0.249 281 V C 2.200 178.286 176.094 -0.013 0.000 1.057 281 V CA 2.015 64.347 62.300 0.054 0.000 1.032 281 V CB -0.610 31.220 31.823 0.013 0.000 0.645 281 V HN 0.424 nan 8.190 nan 0.000 0.447 282 I N 0.524 121.061 120.570 -0.056 0.000 2.179 282 I HA -0.182 3.988 4.170 -0.000 0.000 0.242 282 I C 2.622 178.658 176.117 -0.136 0.000 1.088 282 I CA 1.781 63.002 61.300 -0.132 0.000 1.357 282 I CB -0.986 36.893 38.000 -0.202 0.000 1.051 282 I HN 0.403 nan 8.210 nan 0.000 0.409 283 G N -0.067 108.650 108.800 -0.139 0.000 2.446 283 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.217 283 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.217 283 G C 1.470 176.208 174.900 -0.270 0.000 1.168 283 G CA 0.872 45.827 45.100 -0.242 0.000 0.771 283 G HN 0.301 nan 8.290 nan 0.000 0.551 284 Y N 0.242 120.498 120.300 -0.074 0.000 2.365 284 Y HA 0.125 4.675 4.550 -0.000 0.000 0.293 284 Y C 2.667 178.515 175.900 -0.087 0.000 1.119 284 Y CA 1.125 59.187 58.100 -0.063 0.000 1.203 284 Y CB -0.016 38.418 38.460 -0.044 0.000 1.026 284 Y HN 0.338 nan 8.280 nan 0.000 0.549 285 E N 0.004 120.185 120.200 -0.032 0.000 2.051 285 E HA -0.161 4.189 4.350 -0.000 0.000 0.189 285 E C 0.993 177.495 176.600 -0.163 0.000 0.979 285 E CA 1.488 57.748 56.400 -0.234 0.000 0.803 285 E CB 0.098 29.501 29.700 -0.495 0.000 0.761 285 E HN 0.361 nan 8.360 nan 0.000 0.451 286 D N -0.601 119.716 120.400 -0.137 0.000 2.388 286 D HA 0.051 4.691 4.640 -0.000 0.000 0.208 286 D C 1.666 177.926 176.300 -0.066 0.000 1.035 286 D CA 0.270 54.210 54.000 -0.101 0.000 0.875 286 D CB 0.505 41.233 40.800 -0.121 0.000 0.984 286 D HN 0.203 nan 8.370 nan 0.000 0.508 287 I N 0.407 120.928 120.570 -0.081 0.000 2.681 287 I HA 0.141 4.311 4.170 -0.000 0.000 0.247 287 I C 1.962 178.053 176.117 -0.043 0.000 1.091 287 I CA 0.912 62.168 61.300 -0.073 0.000 1.442 287 I CB -0.588 37.345 38.000 -0.111 0.000 1.219 287 I HN 0.070 nan 8.210 nan 0.000 0.451 288 G N 1.296 110.065 108.800 -0.052 0.000 2.665 288 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.326 288 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.326 288 G C 1.044 175.953 174.900 0.015 0.000 1.231 288 G CA 0.814 45.925 45.100 0.019 0.000 0.992 288 G HN 0.343 nan 8.290 nan 0.000 0.549 289 L N 2.526 123.789 121.223 0.067 0.000 2.551 289 L HA 0.184 4.524 4.340 -0.000 0.000 0.228 289 L C 3.050 179.978 176.870 0.097 0.000 1.153 289 L CA 0.942 55.842 54.840 0.100 0.000 0.851 289 L CB -0.705 41.451 42.059 0.161 0.000 0.959 289 L HN 0.637 nan 8.230 nan 0.000 0.451 290 G N -0.061 108.768 108.800 0.048 0.000 2.408 290 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 290 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 290 G C 0.706 175.610 174.900 0.005 0.000 1.150 290 G CA 0.491 45.611 45.100 0.034 0.000 0.776 290 G HN 0.355 nan 8.290 nan 0.000 0.542 291 N N -0.856 117.813 118.700 -0.051 0.000 2.839 291 N HA 0.243 4.983 4.740 -0.000 0.000 0.230 291 N C -2.336 173.070 175.510 -0.172 0.000 1.388 291 N CA -1.204 51.784 53.050 -0.104 0.000 0.747 291 N CB 1.565 40.003 38.487 -0.082 0.000 1.411 291 N HN -0.188 nan 8.380 nan 0.000 0.556 292 P HA -0.064 nan 4.420 nan 0.000 0.216 292 P C 1.071 178.240 177.300 -0.217 0.000 1.150 292 P CA 1.180 64.128 63.100 -0.254 0.000 0.837 292 P CB 0.406 31.853 31.700 -0.423 0.000 0.786 293 A N -0.028 122.657 122.820 -0.223 0.000 1.930 293 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 293 A C 2.318 179.822 177.584 -0.133 0.000 1.175 293 A CA 1.938 53.886 52.037 -0.149 0.000 0.627 293 A CB -1.535 17.392 19.000 -0.122 0.000 0.815 293 A HN 0.196 nan 8.150 nan 0.000 0.443 294 A N -0.175 122.560 122.820 -0.142 0.000 1.930 294 A HA 0.202 4.522 4.320 -0.000 0.000 0.217 294 A C 2.465 179.930 177.584 -0.198 0.000 1.175 294 A CA 1.924 53.879 52.037 -0.137 0.000 0.627 294 A CB -0.882 18.048 19.000 -0.116 0.000 0.815 294 A HN 0.981 nan 8.150 nan 0.000 0.443 295 A N -0.126 122.524 122.820 -0.283 0.000 1.898 295 A HA 0.214 4.534 4.320 -0.000 0.000 0.216 295 A C 2.489 179.737 177.584 -0.560 0.000 1.181 295 A CA 1.888 53.605 52.037 -0.533 0.000 0.620 295 A CB -0.965 17.622 19.000 -0.687 0.000 0.819 295 A HN 1.010 nan 8.150 nan 0.000 0.442 296 A N -0.105 122.548 122.820 -0.279 0.000 1.933 296 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 296 A C 2.172 179.723 177.584 -0.056 0.000 1.175 296 A CA 1.421 53.415 52.037 -0.073 0.000 0.628 296 A CB -0.464 18.527 19.000 -0.014 0.000 0.814 296 A HN 0.528 nan 8.150 nan 0.000 0.444 297 R N -0.586 119.863 120.500 -0.085 0.000 2.285 297 R HA -0.055 4.285 4.340 -0.000 0.000 0.213 297 R C 1.766 178.038 176.300 -0.047 0.000 1.068 297 R CA 1.371 57.438 56.100 -0.053 0.000 1.004 297 R CB -0.480 29.787 30.300 -0.054 0.000 0.873 297 R HN 0.575 nan 8.270 nan 0.000 0.467 298 T N 0.200 114.706 114.554 -0.080 0.000 2.867 298 T HA -0.065 4.284 4.350 -0.000 0.000 0.268 298 T C 1.973 176.677 174.700 0.007 0.000 1.057 298 T CA 0.994 63.063 62.100 -0.051 0.000 1.136 298 T CB -0.039 68.766 68.868 -0.104 0.000 0.874 298 T HN 0.008 nan 8.240 nan 0.000 0.466 299 V N 2.305 122.238 119.914 0.033 0.000 2.358 299 V HA -0.161 3.958 4.120 -0.000 0.000 0.246 299 V C 2.256 178.372 176.094 0.037 0.000 1.047 299 V CA 1.593 63.932 62.300 0.065 0.000 1.035 299 V CB -0.861 31.026 31.823 0.107 0.000 0.658 299 V HN 0.411 nan 8.190 nan 0.000 0.452 300 N N 1.147 119.860 118.700 0.022 0.000 2.069 300 N HA -0.167 4.573 4.740 -0.000 0.000 0.191 300 N C 1.845 177.363 175.510 0.013 0.000 1.031 300 N CA 1.748 54.806 53.050 0.015 0.000 0.852 300 N CB -0.554 37.936 38.487 0.006 0.000 1.018 300 N HN 0.485 nan 8.380 nan 0.000 0.423 301 A N 0.181 123.008 122.820 0.011 0.000 1.969 301 A HA -0.053 4.267 4.320 -0.000 0.000 0.218 301 A C 2.327 179.923 177.584 0.021 0.000 1.169 301 A CA 1.089 53.134 52.037 0.013 0.000 0.635 301 A CB -0.660 18.347 19.000 0.012 0.000 0.810 301 A HN 0.133 nan 8.150 nan 0.000 0.445 302 V N 0.059 119.990 119.914 0.028 0.000 2.379 302 V HA -0.207 3.913 4.120 -0.000 0.000 0.245 302 V C 2.537 178.647 176.094 0.026 0.000 1.044 302 V CA 1.733 64.052 62.300 0.033 0.000 1.036 302 V CB -0.661 31.189 31.823 0.045 0.000 0.664 302 V HN 0.575 nan 8.190 nan 0.000 0.453 303 L N 0.110 121.347 121.223 0.024 0.000 2.042 303 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 303 L C 2.749 179.628 176.870 0.014 0.000 1.076 303 L CA 1.693 56.544 54.840 0.019 0.000 0.749 303 L CB -0.868 41.203 42.059 0.019 0.000 0.893 303 L HN 0.377 nan 8.230 nan 0.000 0.432 304 A N 0.128 122.956 122.820 0.013 0.000 1.858 304 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 304 A C 2.565 180.154 177.584 0.009 0.000 1.190 304 A CA 1.885 53.928 52.037 0.010 0.000 0.617 304 A CB -0.839 18.166 19.000 0.009 0.000 0.827 304 A HN 0.404 nan 8.150 nan 0.000 0.443 305 A N -0.299 122.528 122.820 0.012 0.000 1.908 305 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 305 A C 1.919 179.508 177.584 0.009 0.000 1.181 305 A CA 1.876 53.919 52.037 0.011 0.000 0.627 305 A CB -0.639 18.370 19.000 0.015 0.000 0.818 305 A HN 0.661 nan 8.150 nan 0.000 0.445 306 E N -0.358 119.848 120.200 0.011 0.000 2.085 306 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 306 E C 2.027 178.630 176.600 0.006 0.000 0.994 306 E CA 1.527 57.933 56.400 0.009 0.000 0.801 306 E CB -0.137 29.571 29.700 0.012 0.000 0.743 306 E HN 0.620 nan 8.360 nan 0.000 0.453 307 K N 0.090 120.493 120.400 0.006 0.000 2.217 307 K HA -0.026 4.293 4.320 -0.000 0.000 0.202 307 K C 2.001 178.602 176.600 0.002 0.000 1.051 307 K CA 0.600 56.889 56.287 0.004 0.000 0.952 307 K CB 0.175 32.678 32.500 0.005 0.000 0.736 307 K HN 0.103 nan 8.250 nan 0.000 0.453 308 L N -0.192 121.032 121.223 0.002 0.000 2.221 308 L HA 0.124 4.464 4.340 -0.000 0.000 0.202 308 L C 1.014 177.882 176.870 -0.003 0.000 1.074 308 L CA 0.341 55.181 54.840 -0.000 0.000 0.795 308 L CB -0.466 41.593 42.059 0.000 0.000 0.960 308 L HN 0.318 nan 8.230 nan 0.000 0.458 309 G N 0.558 109.357 108.800 -0.002 0.000 2.846 309 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.660 309 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.660 309 G C -0.557 174.339 174.900 -0.008 0.000 1.464 309 G CA -0.736 44.361 45.100 -0.006 0.000 0.891 309 G HN 0.071 nan 8.290 nan 0.000 0.552 310 L N 1.800 123.016 121.223 -0.012 0.000 2.439 310 L HA 0.291 4.631 4.340 -0.000 0.000 0.269 310 L C 0.171 177.031 176.870 -0.016 0.000 1.179 310 L CA -1.012 53.818 54.840 -0.016 0.000 0.828 310 L CB 0.897 42.943 42.059 -0.021 0.000 1.106 310 L HN 0.676 nan 8.230 nan 0.000 0.467 311 P HA -0.031 nan 4.420 nan 0.000 0.230 311 P C 0.828 178.121 177.300 -0.011 0.000 1.168 311 P CA 0.761 63.852 63.100 -0.015 0.000 0.793 311 P CB 0.350 32.041 31.700 -0.015 0.000 0.851 312 E N 0.415 120.610 120.200 -0.008 0.000 2.268 312 E HA -0.055 4.295 4.350 -0.000 0.000 0.195 312 E C 2.010 178.609 176.600 -0.003 0.000 0.995 312 E CA 0.767 57.164 56.400 -0.005 0.000 0.836 312 E CB -0.288 29.409 29.700 -0.004 0.000 0.763 312 E HN 0.256 nan 8.360 nan 0.000 0.491 313 A N 2.127 124.945 122.820 -0.004 0.000 2.070 313 A HA -0.224 4.096 4.320 -0.000 0.000 0.220 313 A C 2.099 179.683 177.584 0.000 0.000 1.159 313 A CA 1.355 53.391 52.037 -0.001 0.000 0.656 313 A CB -0.594 18.405 19.000 -0.002 0.000 0.800 313 A HN 0.247 nan 8.150 nan 0.000 0.453 314 R N 0.119 120.617 120.500 -0.005 0.000 2.148 314 R HA -0.062 4.278 4.340 -0.000 0.000 0.227 314 R C 1.633 177.935 176.300 0.004 0.000 1.103 314 R CA 1.665 57.762 56.100 -0.005 0.000 0.983 314 R CB -0.708 29.584 30.300 -0.013 0.000 0.874 314 R HN 0.488 nan 8.270 nan 0.000 0.451 315 I N 2.300 122.873 120.570 0.004 0.000 2.090 315 I HA -0.152 4.018 4.170 -0.000 0.000 0.236 315 I C -0.442 175.681 176.117 0.011 0.000 1.064 315 I CA 0.947 62.250 61.300 0.006 0.000 1.324 315 I CB -1.441 36.561 38.000 0.003 0.000 1.044 315 I HN 0.137 nan 8.210 nan 0.000 0.399 316 P HA -0.174 nan 4.420 nan 0.000 0.216 316 P C 1.986 179.298 177.300 0.021 0.000 1.150 316 P CA 1.701 64.808 63.100 0.013 0.000 0.843 316 P CB -0.120 31.587 31.700 0.012 0.000 0.787 317 L N -0.624 120.616 121.223 0.028 0.000 2.017 317 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 317 L C 2.791 179.698 176.870 0.062 0.000 1.073 317 L CA 1.645 56.515 54.840 0.050 0.000 0.745 317 L CB -1.412 40.675 42.059 0.047 0.000 0.894 317 L HN -0.046 nan 8.230 nan 0.000 0.432 318 A N 0.198 123.045 122.820 0.045 0.000 1.892 318 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 318 A C 1.917 179.523 177.584 0.037 0.000 1.188 318 A CA 2.274 54.339 52.037 0.046 0.000 0.631 318 A CB -0.625 18.392 19.000 0.028 0.000 0.822 318 A HN 0.368 nan 8.150 nan 0.000 0.447 319 D N -0.425 119.989 120.400 0.024 0.000 2.097 319 D HA -0.134 4.506 4.640 -0.000 0.000 0.195 319 D C 2.223 178.528 176.300 0.008 0.000 0.989 319 D CA 2.078 56.086 54.000 0.013 0.000 0.827 319 D CB -0.542 40.262 40.800 0.007 0.000 0.966 319 D HN 0.467 nan 8.370 nan 0.000 0.456 320 V N -1.345 118.576 119.914 0.011 0.000 2.667 320 V HA -0.105 4.015 4.120 -0.000 0.000 0.252 320 V C 2.340 178.431 176.094 -0.004 0.000 1.065 320 V CA 0.802 63.099 62.300 -0.005 0.000 1.083 320 V CB -0.779 31.039 31.823 -0.009 0.000 0.692 320 V HN -0.012 nan 8.190 nan 0.000 0.468 321 V N 0.464 120.397 119.914 0.031 0.000 2.261 321 V HA -0.201 3.919 4.120 -0.000 0.000 0.246 321 V C 2.709 178.806 176.094 0.006 0.000 1.047 321 V CA 2.252 64.574 62.300 0.036 0.000 1.015 321 V CB -0.408 31.497 31.823 0.137 0.000 0.642 321 V HN 0.462 nan 8.190 nan 0.000 0.446 322 V N 0.378 120.301 119.914 0.016 0.000 2.287 322 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 322 V C 2.412 178.499 176.094 -0.012 0.000 1.053 322 V CA 2.405 64.708 62.300 0.005 0.000 1.027 322 V CB -0.768 31.060 31.823 0.010 0.000 0.646 322 V HN 0.623 nan 8.190 nan 0.000 0.447 323 D N 0.173 120.562 120.400 -0.017 0.000 2.106 323 D HA -0.181 4.459 4.640 -0.000 0.000 0.191 323 D C 2.054 178.327 176.300 -0.045 0.000 0.997 323 D CA 1.700 55.682 54.000 -0.030 0.000 0.834 323 D CB -0.241 40.538 40.800 -0.035 0.000 0.956 323 D HN 0.383 nan 8.370 nan 0.000 0.448 324 L N -0.274 120.914 121.223 -0.058 0.000 2.056 324 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 324 L C 2.891 179.716 176.870 -0.074 0.000 1.078 324 L CA 0.801 55.592 54.840 -0.082 0.000 0.749 324 L CB -0.427 41.566 42.059 -0.110 0.000 0.901 324 L HN 0.219 nan 8.230 nan 0.000 0.433 325 C N -0.072 119.192 119.300 -0.061 0.000 2.413 325 C HA -0.155 4.305 4.460 -0.000 0.000 0.277 325 C C 2.402 177.372 174.990 -0.033 0.000 1.265 325 C CA 0.695 59.684 59.018 -0.047 0.000 1.752 325 C CB -0.764 26.960 27.740 -0.026 0.000 1.998 325 C HN 0.441 nan 8.230 nan 0.000 0.489 326 L N -0.249 120.957 121.223 -0.028 0.000 2.693 326 L HA 0.142 4.482 4.340 -0.000 0.000 0.235 326 L C 0.769 177.626 176.870 -0.021 0.000 1.127 326 L CA 0.028 54.856 54.840 -0.020 0.000 0.914 326 L CB -0.207 41.844 42.059 -0.013 0.000 1.193 326 L HN 0.100 nan 8.230 nan 0.000 0.502 327 S N 0.306 115.987 115.700 -0.031 0.000 2.610 327 S HA 0.335 4.805 4.470 -0.000 0.000 0.273 327 S C -2.215 172.370 174.600 -0.025 0.000 1.274 327 S CA -1.008 57.174 58.200 -0.031 0.000 1.023 327 S CB 0.977 64.148 63.200 -0.047 0.000 0.962 327 S HN -0.085 nan 8.310 nan 0.000 0.523 328 P HA 0.077 nan 4.420 nan 0.000 0.265 328 P C -0.749 176.545 177.300 -0.010 0.000 1.187 328 P CA 0.031 63.128 63.100 -0.004 0.000 0.766 328 P CB 0.344 32.050 31.700 0.011 0.000 0.820 329 K N 1.607 122.003 120.400 -0.007 0.000 2.159 329 K HA 0.576 4.896 4.320 -0.000 0.000 0.266 329 K C -0.192 176.414 176.600 0.009 0.000 0.975 329 K CA -0.334 55.947 56.287 -0.010 0.000 0.865 329 K CB 1.628 34.119 32.500 -0.015 0.000 1.087 329 K HN 0.272 nan 8.250 nan 0.000 0.446 330 S N 1.859 117.569 115.700 0.016 0.000 2.614 330 S HA 0.225 4.694 4.470 -0.000 0.000 0.275 330 S C -0.271 174.367 174.600 0.064 0.000 1.161 330 S CA -0.770 57.457 58.200 0.046 0.000 0.969 330 S CB 0.356 63.596 63.200 0.067 0.000 1.059 330 S HN 0.662 nan 8.310 nan 0.000 0.482 331 N N 2.993 121.748 118.700 0.091 0.000 2.204 331 N HA 0.037 4.777 4.740 -0.000 0.000 0.219 331 N C 1.309 176.941 175.510 0.202 0.000 1.151 331 N CA 0.462 53.610 53.050 0.164 0.000 0.867 331 N CB -0.019 38.585 38.487 0.195 0.000 1.043 331 N HN 0.502 nan 8.380 nan 0.000 0.516 332 S N 0.559 116.351 115.700 0.154 0.000 2.365 332 S HA -0.156 4.314 4.470 -0.000 0.000 0.225 332 S C 2.040 176.788 174.600 0.246 0.000 1.039 332 S CA 1.167 59.462 58.200 0.158 0.000 1.033 332 S CB -0.733 62.558 63.200 0.151 0.000 0.887 332 S HN 0.389 nan 8.310 nan 0.000 0.447 333 A N 0.567 123.536 122.820 0.248 0.000 1.929 333 A HA 0.068 4.388 4.320 -0.000 0.000 0.216 333 A C 2.053 179.727 177.584 0.151 0.000 1.176 333 A CA 1.338 53.476 52.037 0.168 0.000 0.628 333 A CB -1.242 17.809 19.000 0.087 0.000 0.816 333 A HN 0.675 nan 8.150 nan 0.000 0.444 334 Y N 0.410 120.741 120.300 0.052 0.000 2.053 334 Y HA -0.276 4.274 4.550 -0.000 0.000 0.277 334 Y C 2.243 178.158 175.900 0.025 0.000 1.159 334 Y CA 2.363 60.481 58.100 0.030 0.000 1.125 334 Y CB -0.368 38.111 38.460 0.033 0.000 0.969 334 Y HN 0.224 nan 8.280 nan 0.000 0.492 335 M N 0.174 119.700 119.600 -0.124 0.000 2.213 335 M HA -0.135 4.344 4.480 -0.000 0.000 0.263 335 M C 2.416 178.657 176.300 -0.099 0.000 1.062 335 M CA 1.556 56.734 55.300 -0.203 0.000 1.105 335 M CB -1.900 30.677 32.600 -0.038 0.000 1.385 335 M HN 0.518 nan 8.290 nan 0.000 0.417 336 A N -0.060 122.767 122.820 0.011 0.000 1.898 336 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 336 A C 2.214 179.764 177.584 -0.056 0.000 1.181 336 A CA 1.215 53.299 52.037 0.077 0.000 0.620 336 A CB -0.794 18.331 19.000 0.208 0.000 0.819 336 A HN 0.416 nan 8.150 nan 0.000 0.442 337 L N -0.131 121.032 121.223 -0.101 0.000 2.109 337 L HA -0.093 4.247 4.340 -0.000 0.000 0.207 337 L C 1.446 178.184 176.870 -0.221 0.000 1.086 337 L CA 2.269 57.007 54.840 -0.169 0.000 0.760 337 L CB -0.566 41.432 42.059 -0.102 0.000 0.910 337 L HN 0.276 nan 8.230 nan 0.000 0.437 338 D N -0.127 120.133 120.400 -0.234 0.000 2.178 338 D HA -0.105 4.534 4.640 -0.000 0.000 0.201 338 D C 2.177 178.368 176.300 -0.180 0.000 0.980 338 D CA 1.329 55.189 54.000 -0.233 0.000 0.842 338 D CB -0.031 40.561 40.800 -0.346 0.000 0.948 338 D HN 0.502 nan 8.370 nan 0.000 0.472 339 A N 0.664 123.390 122.820 -0.158 0.000 1.968 339 A HA 0.084 4.403 4.320 -0.000 0.000 0.217 339 A C 2.260 179.702 177.584 -0.237 0.000 1.169 339 A CA 1.650 53.647 52.037 -0.067 0.000 0.638 339 A CB -0.454 18.621 19.000 0.124 0.000 0.812 339 A HN 0.211 nan 8.150 nan 0.000 0.446 340 A N -0.313 122.105 122.820 -0.670 0.000 1.930 340 A HA 0.025 4.345 4.320 -0.000 0.000 0.217 340 A C 2.119 179.480 177.584 -0.370 0.000 1.175 340 A CA 1.326 52.778 52.037 -0.976 0.000 0.627 340 A CB -0.499 17.891 19.000 -1.017 0.000 0.815 340 A HN 0.450 nan 8.150 nan 0.000 0.443 341 L N -0.907 120.167 121.223 -0.249 0.000 2.141 341 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 341 L C 3.038 179.854 176.870 -0.089 0.000 1.094 341 L CA 0.846 55.602 54.840 -0.140 0.000 0.763 341 L CB -0.373 41.615 42.059 -0.118 0.000 0.908 341 L HN 0.445 nan 8.230 nan 0.000 0.437 342 A N -0.255 122.516 122.820 -0.082 0.000 1.930 342 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 342 A C 1.857 179.437 177.584 -0.007 0.000 1.175 342 A CA 1.891 53.907 52.037 -0.035 0.000 0.627 342 A CB -0.445 18.542 19.000 -0.022 0.000 0.815 342 A HN 0.326 nan 8.150 nan 0.000 0.443 343 D N -0.058 120.349 120.400 0.010 0.000 2.144 343 D HA -0.088 4.552 4.640 -0.000 0.000 0.199 343 D C 1.745 178.060 176.300 0.025 0.000 0.984 343 D CA 1.014 55.044 54.000 0.050 0.000 0.834 343 D CB -0.264 40.615 40.800 0.132 0.000 0.955 343 D HN 0.537 nan 8.370 nan 0.000 0.465 344 I N 0.199 120.767 120.570 -0.004 0.000 2.353 344 I HA -0.135 4.035 4.170 -0.000 0.000 0.248 344 I C 2.191 178.304 176.117 -0.008 0.000 1.119 344 I CA 0.730 62.026 61.300 -0.007 0.000 1.417 344 I CB 0.009 37.994 38.000 -0.026 0.000 1.078 344 I HN -0.148 nan 8.210 nan 0.000 0.421 345 R N 0.651 121.143 120.500 -0.014 0.000 2.189 345 R HA -0.080 4.260 4.340 -0.000 0.000 0.218 345 R C 1.296 177.594 176.300 -0.003 0.000 1.074 345 R CA 0.769 56.862 56.100 -0.011 0.000 0.991 345 R CB -0.062 30.228 30.300 -0.017 0.000 0.883 345 R HN 0.377 nan 8.270 nan 0.000 0.457 346 E N -0.365 119.837 120.200 0.003 0.000 2.437 346 E HA 0.103 4.453 4.350 -0.000 0.000 0.189 346 E C 0.463 177.070 176.600 0.012 0.000 1.054 346 E CA 0.161 56.566 56.400 0.009 0.000 0.874 346 E CB 0.791 30.500 29.700 0.015 0.000 1.011 346 E HN 0.413 nan 8.360 nan 0.000 0.474 347 G N 2.126 110.932 108.800 0.010 0.000 2.258 347 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.274 347 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.274 347 G C 0.786 175.697 174.900 0.019 0.000 1.021 347 G CA 0.847 45.954 45.100 0.011 0.000 0.798 347 G HN 0.295 nan 8.290 nan 0.000 0.507 348 K N -0.091 120.326 120.400 0.028 0.000 2.305 348 K HA 0.407 4.727 4.320 -0.000 0.000 0.199 348 K C 1.882 178.507 176.600 0.042 0.000 1.047 348 K CA 0.517 56.827 56.287 0.037 0.000 0.976 348 K CB 0.151 32.682 32.500 0.052 0.000 0.765 348 K HN 0.648 nan 8.250 nan 0.000 0.474 349 A N 1.410 124.253 122.820 0.039 0.000 2.466 349 A HA 0.396 4.716 4.320 -0.000 0.000 0.238 349 A C 0.597 178.199 177.584 0.030 0.000 1.074 349 A CA 0.471 52.532 52.037 0.040 0.000 0.774 349 A CB 0.228 19.246 19.000 0.029 0.000 1.015 349 A HN 0.318 nan 8.150 nan 0.000 0.498 350 G N -0.216 108.603 108.800 0.032 0.000 3.211 350 G HA2 0.543 4.502 3.960 -0.000 0.000 0.262 350 G HA3 0.543 4.502 3.960 -0.000 0.000 0.262 350 G C -1.202 173.709 174.900 0.018 0.000 1.352 350 G CA -0.560 44.554 45.100 0.024 0.000 1.004 350 G HN 0.613 nan 8.290 nan 0.000 0.559 351 D N -0.332 120.075 120.400 0.013 0.000 2.339 351 D HA 0.323 4.963 4.640 -0.000 0.000 0.245 351 D C 0.519 176.819 176.300 0.001 0.000 1.115 351 D CA -0.117 53.886 54.000 0.005 0.000 0.917 351 D CB 1.730 42.532 40.800 0.003 0.000 1.192 351 D HN 0.043 nan 8.370 nan 0.000 0.428 352 V N 3.967 123.874 119.914 -0.011 0.000 2.493 352 V HA 0.075 4.195 4.120 -0.000 0.000 0.292 352 V C -1.873 174.191 176.094 -0.049 0.000 1.016 352 V CA -1.029 61.254 62.300 -0.029 0.000 1.097 352 V CB 0.319 32.120 31.823 -0.037 0.000 0.947 352 V HN 0.458 nan 8.190 nan 0.000 0.479 353 P HA 0.032 nan 4.420 nan 0.000 0.264 353 P C 0.591 177.789 177.300 -0.171 0.000 1.183 353 P CA 0.064 63.095 63.100 -0.115 0.000 0.763 353 P CB 0.468 32.041 31.700 -0.211 0.000 0.807 354 D N 1.521 121.903 120.400 -0.031 0.000 2.158 354 D HA -0.202 4.438 4.640 -0.000 0.000 0.197 354 D C 1.522 177.826 176.300 0.006 0.000 0.995 354 D CA 1.467 55.469 54.000 0.004 0.000 0.846 354 D CB -0.344 40.489 40.800 0.056 0.000 0.941 354 D HN 0.651 nan 8.370 nan 0.000 0.456 355 H N -0.166 118.923 119.070 0.031 0.000 2.563 355 H HA 0.042 4.598 4.556 -0.000 0.000 0.272 355 H C 1.622 176.986 175.328 0.060 0.000 1.005 355 H CA 0.370 56.458 56.048 0.066 0.000 1.171 355 H CB -0.294 29.518 29.762 0.084 0.000 1.351 355 H HN 0.208 nan 8.280 nan 0.000 0.602 356 L N 0.319 121.352 121.223 -0.316 0.000 2.858 356 L HA 0.262 4.602 4.340 -0.000 0.000 0.251 356 L C 0.720 177.495 176.870 -0.160 0.000 1.149 356 L CA -0.237 54.460 54.840 -0.238 0.000 0.955 356 L CB 0.380 42.306 42.059 -0.223 0.000 1.289 356 L HN -0.026 nan 8.230 nan 0.000 0.542 357 R N 0.661 121.092 120.500 -0.115 0.000 2.679 357 R HA 0.072 4.412 4.340 -0.000 0.000 0.269 357 R C -0.196 176.069 176.300 -0.058 0.000 1.076 357 R CA -0.497 55.566 56.100 -0.063 0.000 1.160 357 R CB 0.520 30.801 30.300 -0.032 0.000 1.054 357 R HN -0.141 nan 8.270 nan 0.000 0.507 358 D N 0.566 120.967 120.400 0.001 0.000 2.382 358 D HA -0.035 4.605 4.640 -0.000 0.000 0.259 358 D C 0.778 177.088 176.300 0.017 0.000 1.224 358 D CA 0.248 54.276 54.000 0.048 0.000 0.894 358 D CB 0.864 41.793 40.800 0.215 0.000 1.127 358 D HN 0.505 nan 8.370 nan 0.000 0.487 359 S N 3.337 118.950 115.700 -0.145 0.000 2.522 359 S HA -0.118 4.352 4.470 -0.000 0.000 0.227 359 S C 1.411 175.866 174.600 -0.242 0.000 0.986 359 S CA 0.400 58.479 58.200 -0.201 0.000 0.929 359 S CB -0.222 62.822 63.200 -0.260 0.000 0.769 359 S HN 0.573 nan 8.310 nan 0.000 0.529 360 H N -0.216 118.814 119.070 -0.066 0.000 2.547 360 H HA 0.258 4.813 4.556 -0.000 0.000 0.272 360 H C -0.091 175.023 175.328 -0.357 0.000 0.989 360 H CA 0.577 56.491 56.048 -0.224 0.000 1.214 360 H CB -0.075 29.494 29.762 -0.322 0.000 1.389 360 H HN 0.488 nan 8.280 nan 0.000 0.577 369 R N 1.482 121.998 120.500 0.025 0.000 2.408 369 R HA 0.452 4.792 4.340 -0.000 0.000 0.308 369 R C 0.666 176.974 176.300 0.013 0.000 1.210 369 R CA 0.694 56.806 56.100 0.019 0.000 1.115 369 R CB 0.148 30.459 30.300 0.019 0.000 1.127 369 R HN 0.518 nan 8.270 nan 0.000 0.523 370 G N 1.219 110.038 108.800 0.032 0.000 2.179 370 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.220 370 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.220 370 G C 0.249 175.221 174.900 0.120 0.000 0.990 370 G CA -0.030 45.099 45.100 0.048 0.000 0.646 370 G HN 0.486 nan 8.290 nan 0.000 0.517 371 V N -1.399 118.576 119.914 0.101 0.000 2.637 371 V HA 0.684 4.804 4.120 -0.000 0.000 0.296 371 V C 1.591 177.759 176.094 0.123 0.000 1.046 371 V CA 0.633 62.992 62.300 0.098 0.000 1.066 371 V CB 0.892 32.749 31.823 0.058 0.000 0.968 371 V HN 2.179 nan 8.190 nan 0.000 0.483 372 G N 2.348 111.209 108.800 0.103 0.000 2.176 372 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.253 372 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.253 372 G C -0.096 174.857 174.900 0.088 0.000 0.979 372 G CA 0.315 45.448 45.100 0.055 0.000 0.641 372 G HN 1.734 nan 8.290 nan 0.000 0.530 373 Y N 3.086 123.439 120.300 0.088 0.000 2.569 373 Y HA 0.461 5.011 4.550 -0.000 0.000 0.332 373 Y C 0.644 176.632 175.900 0.146 0.000 1.120 373 Y CA -0.015 58.167 58.100 0.137 0.000 1.416 373 Y CB 0.499 39.053 38.460 0.156 0.000 1.210 373 Y HN 0.358 nan 8.280 nan 0.000 0.528 374 Q N 6.700 126.163 119.800 -0.561 0.000 2.314 374 Q HA 0.085 4.425 4.340 -0.000 0.000 0.259 374 Q C -1.465 174.117 176.000 -0.696 0.000 0.951 374 Q CA -0.838 54.730 55.803 -0.391 0.000 0.909 374 Q CB 1.721 30.315 28.738 -0.240 0.000 1.236 374 Q HN 0.762 nan 8.270 nan 0.000 0.444 375 Y N 5.130 125.202 120.300 -0.379 0.000 2.504 375 Y HA 0.192 4.742 4.550 -0.000 0.000 0.351 375 Y C -1.939 173.970 175.900 0.015 0.000 0.988 375 Y CA -2.362 55.595 58.100 -0.238 0.000 1.239 375 Y CB 0.934 39.290 38.460 -0.173 0.000 1.128 375 Y HN 0.507 nan 8.280 nan 0.000 0.525 376 P HA -0.238 nan 4.420 nan 0.000 0.216 376 P C 1.206 178.374 177.300 -0.219 0.000 1.150 376 P CA 1.918 64.874 63.100 -0.240 0.000 0.843 376 P CB 0.144 31.622 31.700 -0.369 0.000 0.787 377 H N -2.078 116.705 119.070 -0.477 0.000 2.489 377 H HA -0.087 4.469 4.556 -0.000 0.000 0.293 377 H C 1.729 177.030 175.328 -0.046 0.000 1.066 377 H CA 1.181 57.050 56.048 -0.299 0.000 1.305 377 H CB -0.776 28.712 29.762 -0.457 0.000 1.386 377 H HN 0.481 nan 8.280 nan 0.000 0.551 378 H N -1.148 117.979 119.070 0.096 0.000 2.524 378 H HA 0.012 4.568 4.556 -0.000 0.000 0.282 378 H C 0.118 175.277 175.328 -0.281 0.000 1.016 378 H CA -0.256 55.744 56.048 -0.081 0.000 1.270 378 H CB 0.235 29.866 29.762 -0.219 0.000 1.394 378 H HN 0.070 nan 8.280 nan 0.000 0.568 379 F N 0.162 120.162 119.950 0.083 0.000 2.509 379 F HA 0.135 4.662 4.527 -0.000 0.000 0.334 379 F C 0.491 176.304 175.800 0.022 0.000 1.060 379 F CA -1.383 56.632 58.000 0.025 0.000 0.997 379 F CB 0.734 39.714 39.000 -0.033 0.000 1.271 379 F HN -0.099 nan 8.300 nan 0.000 0.488 380 D N 0.705 121.233 120.400 0.213 0.000 2.424 380 D HA 0.066 4.706 4.640 -0.000 0.000 0.244 380 D C 0.031 176.388 176.300 0.095 0.000 1.134 380 D CA 0.668 54.731 54.000 0.105 0.000 0.881 380 D CB 0.475 41.300 40.800 0.042 0.000 1.191 380 D HN 0.449 nan 8.370 nan 0.000 0.445 381 Q N 2.408 122.260 119.800 0.088 0.000 2.416 381 Q HA -0.302 4.038 4.340 -0.000 0.000 0.235 381 Q C 0.597 176.702 176.000 0.176 0.000 0.773 381 Q CA 1.016 56.892 55.803 0.122 0.000 1.286 381 Q CB -2.441 26.350 28.738 0.088 0.000 1.556 381 Q HN 1.144 nan 8.270 nan 0.000 0.650 382 A N -1.738 121.173 122.820 0.152 0.000 2.704 382 A HA -0.109 4.211 4.320 -0.000 0.000 0.299 382 A C -0.203 177.451 177.584 0.116 0.000 1.507 382 A CA 1.896 53.985 52.037 0.088 0.000 0.776 382 A CB -2.146 16.872 19.000 0.030 0.000 1.027 382 A HN 0.617 nan 8.150 nan 0.000 0.475 383 W N -1.278 120.002 121.300 -0.034 0.000 3.138 383 W HA 0.587 5.247 4.660 -0.000 0.000 0.331 383 W C -1.226 175.172 176.519 -0.202 0.000 1.166 383 W CA -0.316 56.995 57.345 -0.057 0.000 1.212 383 W CB 1.574 31.084 29.460 0.083 0.000 1.399 383 W HN 0.725 nan 8.180 nan 0.000 0.514 384 V N 6.296 125.487 119.914 -1.204 0.000 2.841 384 V HA 0.392 4.512 4.120 -0.000 0.000 0.310 384 V C -0.957 174.055 176.094 -1.803 0.000 1.090 384 V CA -0.901 60.507 62.300 -1.487 0.000 0.930 384 V CB 1.924 32.852 31.823 -1.492 0.000 1.014 384 V HN 0.543 nan 8.190 nan 0.000 0.425 385 N N 5.008 122.838 118.700 -1.450 0.000 2.427 385 N HA 0.244 4.984 4.740 -0.000 0.000 0.269 385 N C -0.667 174.504 175.510 -0.566 0.000 1.235 385 N CA 0.630 53.200 53.050 -0.800 0.000 0.934 385 N CB 0.347 38.647 38.487 -0.311 0.000 1.121 385 N HN 0.847 nan 8.380 nan 0.000 0.480 386 Q N 1.945 121.449 119.800 -0.494 0.000 2.352 386 Q HA 0.125 4.464 4.340 -0.000 0.000 0.270 386 Q C -1.599 174.045 176.000 -0.593 0.000 1.006 386 Q CA -0.700 54.767 55.803 -0.560 0.000 0.880 386 Q CB 1.197 29.527 28.738 -0.681 0.000 1.392 386 Q HN 0.569 nan 8.270 nan 0.000 0.401 387 Q N 2.797 122.367 119.800 -0.383 0.000 2.297 387 Q HA 0.090 4.430 4.340 -0.000 0.000 0.267 387 Q C -0.929 174.942 176.000 -0.215 0.000 1.006 387 Q CA 0.447 56.145 55.803 -0.176 0.000 0.896 387 Q CB 0.515 29.242 28.738 -0.018 0.000 1.186 387 Q HN 0.800 nan 8.270 nan 0.000 0.392 388 Y N 2.553 122.931 120.300 0.129 0.000 2.607 388 Y HA 0.195 4.744 4.550 -0.000 0.000 0.276 388 Y C 0.420 176.358 175.900 0.063 0.000 1.117 388 Y CA -0.260 57.897 58.100 0.095 0.000 1.273 388 Y CB 0.558 39.071 38.460 0.088 0.000 1.282 388 Y HN 0.466 nan 8.280 nan 0.000 0.514 389 L N 2.955 124.305 121.223 0.212 0.000 2.483 389 L HA 0.119 4.459 4.340 -0.000 0.000 0.276 389 L C -2.122 174.806 176.870 0.097 0.000 1.213 389 L CA -1.749 53.177 54.840 0.145 0.000 0.843 389 L CB 0.225 42.360 42.059 0.127 0.000 1.107 389 L HN -0.105 nan 8.230 nan 0.000 0.487 390 P HA -0.020 nan 4.420 nan 0.000 0.269 390 P C -0.074 177.258 177.300 0.053 0.000 1.217 390 P CA -0.215 62.918 63.100 0.054 0.000 0.783 390 P CB 0.506 32.235 31.700 0.049 0.000 0.898 391 D N 1.537 121.963 120.400 0.044 0.000 2.116 391 D HA -0.184 4.456 4.640 -0.000 0.000 0.193 391 D C 1.440 177.761 176.300 0.034 0.000 0.998 391 D CA 1.618 55.641 54.000 0.038 0.000 0.836 391 D CB -0.158 40.662 40.800 0.032 0.000 0.951 391 D HN 0.471 nan 8.370 nan 0.000 0.449 392 K N -0.048 120.372 120.400 0.033 0.000 2.281 392 K HA -0.043 4.277 4.320 -0.000 0.000 0.203 392 K C 1.413 178.036 176.600 0.038 0.000 1.046 392 K CA 0.583 56.890 56.287 0.032 0.000 0.938 392 K CB 0.142 32.661 32.500 0.032 0.000 0.737 392 K HN 0.221 nan 8.250 nan 0.000 0.458 393 L N 0.598 121.849 121.223 0.047 0.000 3.122 393 L HA 0.140 4.479 4.340 -0.000 0.000 0.274 393 L C 1.358 178.251 176.870 0.037 0.000 1.222 393 L CA -0.220 54.651 54.840 0.052 0.000 1.028 393 L CB 0.243 42.359 42.059 0.094 0.000 1.386 393 L HN 0.078 nan 8.230 nan 0.000 0.578 394 K N -0.798 119.623 120.400 0.035 0.000 2.360 394 K HA -0.090 4.230 4.320 -0.000 0.000 0.201 394 K C 0.779 177.388 176.600 0.016 0.000 1.046 394 K CA 1.164 57.471 56.287 0.034 0.000 0.945 394 K CB -0.036 32.484 32.500 0.033 0.000 0.750 394 K HN 0.250 nan 8.250 nan 0.000 0.464 395 N N 0.906 119.604 118.700 -0.003 0.000 2.280 395 N HA 0.111 4.851 4.740 -0.000 0.000 0.192 395 N C -0.301 175.167 175.510 -0.069 0.000 1.109 395 N CA 0.239 53.276 53.050 -0.021 0.000 0.855 395 N CB 0.782 39.261 38.487 -0.014 0.000 0.974 395 N HN 0.291 nan 8.380 nan 0.000 0.482 396 A N 0.819 123.571 122.820 -0.112 0.000 2.477 396 A HA 0.212 4.532 4.320 -0.000 0.000 0.246 396 A C 0.161 177.509 177.584 -0.393 0.000 1.078 396 A CA 0.223 52.075 52.037 -0.308 0.000 0.770 396 A CB 0.358 19.132 19.000 -0.377 0.000 1.011 396 A HN 0.185 nan 8.150 nan 0.000 0.494 397 Q N 1.079 120.597 119.800 -0.470 0.000 2.292 397 Q HA 0.457 4.797 4.340 -0.000 0.000 0.270 397 Q C -1.107 174.693 176.000 -0.332 0.000 1.024 397 Q CA -0.404 55.225 55.803 -0.290 0.000 0.768 397 Q CB 1.542 30.244 28.738 -0.061 0.000 1.250 397 Q HN 0.855 nan 8.270 nan 0.000 0.447 398 Y N 0.224 120.584 120.300 0.100 0.000 2.609 398 Y HA 0.093 4.643 4.550 -0.000 0.000 0.281 398 Y C 0.150 176.094 175.900 0.073 0.000 1.132 398 Y CA -0.193 57.948 58.100 0.069 0.000 1.264 398 Y CB 0.342 38.841 38.460 0.065 0.000 1.325 398 Y HN 0.577 nan 8.280 nan 0.000 0.514 399 Y N 4.409 124.755 120.300 0.075 0.000 2.365 399 Y HA 0.327 4.877 4.550 -0.000 0.000 0.340 399 Y C -0.381 175.366 175.900 -0.255 0.000 1.016 399 Y CA -1.351 56.677 58.100 -0.120 0.000 1.196 399 Y CB 0.250 38.573 38.460 -0.229 0.000 1.167 399 Y HN 0.168 nan 8.280 nan 0.000 0.509 400 Q N 8.205 127.614 119.800 -0.651 0.000 2.413 400 Q HA 0.410 4.750 4.340 -0.000 0.000 0.258 400 Q C -2.872 172.601 176.000 -0.878 0.000 1.037 400 Q CA -2.373 53.055 55.803 -0.626 0.000 0.764 400 Q CB 1.448 30.050 28.738 -0.226 0.000 1.217 400 Q HN 0.455 nan 8.270 nan 0.000 0.490 401 P HA -0.035 nan 4.420 nan 0.000 0.265 401 P C -0.582 176.543 177.300 -0.291 0.000 1.193 401 P CA 0.306 62.916 63.100 -0.816 0.000 0.765 401 P CB 0.939 32.302 31.700 -0.562 0.000 0.823 402 K N 1.870 122.183 120.400 -0.145 0.000 2.139 402 K HA 0.234 4.554 4.320 -0.000 0.000 0.243 402 K C 0.401 177.003 176.600 0.004 0.000 0.983 402 K CA -0.519 55.742 56.287 -0.044 0.000 0.890 402 K CB 0.913 33.405 32.500 -0.013 0.000 1.090 402 K HN 0.454 nan 8.250 nan 0.000 0.445 403 D N -0.839 119.570 120.400 0.015 0.000 2.599 403 D HA -0.050 4.590 4.640 -0.000 0.000 0.249 403 D C 0.876 177.191 176.300 0.026 0.000 1.313 403 D CA -0.094 53.921 54.000 0.026 0.000 0.815 403 D CB -0.066 40.749 40.800 0.026 0.000 1.077 403 D HN 0.545 nan 8.370 nan 0.000 0.492 404 T N -2.864 111.706 114.554 0.026 0.000 2.962 404 T HA 0.203 4.553 4.350 -0.000 0.000 0.270 404 T C 1.119 175.836 174.700 0.028 0.000 1.088 404 T CA 0.712 62.825 62.100 0.022 0.000 1.127 404 T CB 0.028 68.907 68.868 0.018 0.000 0.883 404 T HN 0.237 nan 8.240 nan 0.000 0.493 405 G N -0.472 108.355 108.800 0.044 0.000 2.574 405 G HA2 0.519 4.479 3.960 -0.000 0.000 0.299 405 G HA3 0.519 4.479 3.960 -0.000 0.000 0.299 405 G C 0.084 175.027 174.900 0.072 0.000 1.298 405 G CA -0.955 44.178 45.100 0.056 0.000 0.952 405 G HN 0.045 nan 8.290 nan 0.000 0.477 406 K N -0.122 120.323 120.400 0.074 0.000 2.211 406 K HA -0.080 4.240 4.320 -0.000 0.000 0.203 406 K C 1.611 178.258 176.600 0.077 0.000 1.050 406 K CA 0.886 57.211 56.287 0.064 0.000 0.945 406 K CB -0.057 32.476 32.500 0.056 0.000 0.732 406 K HN 0.544 nan 8.250 nan 0.000 0.451 407 Y N 1.878 122.186 120.300 0.014 0.000 2.163 407 Y HA -0.199 4.351 4.550 -0.000 0.000 0.288 407 Y C 2.230 178.145 175.900 0.025 0.000 1.136 407 Y CA 1.597 59.707 58.100 0.017 0.000 1.147 407 Y CB 0.171 38.639 38.460 0.013 0.000 0.987 407 Y HN 0.053 nan 8.280 nan 0.000 0.509 408 E N -0.602 119.693 120.200 0.159 0.000 2.285 408 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 408 E C 2.020 178.642 176.600 0.036 0.000 0.997 408 E CA 0.483 56.945 56.400 0.104 0.000 0.845 408 E CB 0.059 29.844 29.700 0.141 0.000 0.782 408 E HN 0.627 nan 8.360 nan 0.000 0.491 409 Q N -0.158 119.657 119.800 0.025 0.000 2.061 409 Q HA -0.185 4.155 4.340 -0.000 0.000 0.204 409 Q C 2.136 178.125 176.000 -0.018 0.000 0.984 409 Q CA 1.624 57.434 55.803 0.012 0.000 0.846 409 Q CB -0.113 28.633 28.738 0.014 0.000 0.902 409 Q HN 0.260 nan 8.270 nan 0.000 0.421 410 A N 0.480 123.256 122.820 -0.073 0.000 1.929 410 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 410 A C 2.029 179.537 177.584 -0.126 0.000 1.176 410 A CA 0.848 52.817 52.037 -0.113 0.000 0.628 410 A CB -0.522 18.372 19.000 -0.176 0.000 0.816 410 A HN 0.272 nan 8.150 nan 0.000 0.444 411 L N -0.737 120.396 121.223 -0.150 0.000 2.056 411 L HA -0.115 4.225 4.340 -0.000 0.000 0.207 411 L C 2.848 179.714 176.870 -0.008 0.000 1.078 411 L CA 1.128 55.913 54.840 -0.092 0.000 0.749 411 L CB -0.892 41.133 42.059 -0.057 0.000 0.901 411 L HN 0.490 nan 8.230 nan 0.000 0.433 412 G N -0.741 108.064 108.800 0.008 0.000 2.440 412 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.218 412 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.218 412 G C 1.495 176.410 174.900 0.026 0.000 1.154 412 G CA 0.480 45.577 45.100 -0.005 0.000 0.767 412 G HN 0.368 nan 8.290 nan 0.000 0.552 413 Q N -0.670 119.156 119.800 0.043 0.000 2.084 413 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 413 Q C 2.588 178.554 176.000 -0.058 0.000 0.978 413 Q CA 1.662 57.489 55.803 0.040 0.000 0.844 413 Q CB -0.168 28.566 28.738 -0.008 0.000 0.898 413 Q HN 0.523 nan 8.270 nan 0.000 0.426 414 Q N -0.249 119.491 119.800 -0.100 0.000 2.084 414 Q HA -0.217 4.122 4.340 -0.000 0.000 0.202 414 Q C 1.642 177.512 176.000 -0.218 0.000 0.978 414 Q CA 1.529 57.217 55.803 -0.191 0.000 0.844 414 Q CB -0.422 28.236 28.738 -0.134 0.000 0.898 414 Q HN 0.520 nan 8.270 nan 0.000 0.426 415 Y N -0.577 119.574 120.300 -0.249 0.000 2.165 415 Y HA -0.261 4.289 4.550 -0.000 0.000 0.286 415 Y C 1.382 177.082 175.900 -0.334 0.000 1.155 415 Y CA 1.951 59.882 58.100 -0.283 0.000 1.164 415 Y CB -0.241 38.045 38.460 -0.291 0.000 0.978 415 Y HN 0.267 nan 8.280 nan 0.000 0.513 416 Y N -0.911 119.315 120.300 -0.124 0.000 2.420 416 Y HA -0.048 4.501 4.550 -0.000 0.000 0.292 416 Y C 2.685 178.369 175.900 -0.361 0.000 1.119 416 Y CA 0.731 58.701 58.100 -0.217 0.000 1.229 416 Y CB -0.168 38.238 38.460 -0.090 0.000 1.026 416 Y HN -0.037 nan 8.280 nan 0.000 0.554 417 R N 0.852 121.144 120.500 -0.346 0.000 2.092 417 R HA -0.146 4.194 4.340 -0.000 0.000 0.231 417 R C 1.829 177.422 176.300 -1.178 0.000 1.119 417 R CA 1.506 57.167 56.100 -0.732 0.000 0.970 417 R CB -0.336 29.470 30.300 -0.824 0.000 0.864 417 R HN 0.348 nan 8.270 nan 0.000 0.440 418 I N 0.615 120.611 120.570 -0.957 0.000 2.353 418 I HA -0.225 3.944 4.170 -0.000 0.000 0.248 418 I C 2.212 178.101 176.117 -0.381 0.000 1.119 418 I CA 1.262 62.079 61.300 -0.805 0.000 1.417 418 I CB -0.115 37.571 38.000 -0.525 0.000 1.078 418 I HN 0.121 nan 8.210 nan 0.000 0.421 419 K N 0.598 120.795 120.400 -0.338 0.000 2.148 419 K HA -0.172 4.148 4.320 -0.000 0.000 0.204 419 K C 1.940 178.486 176.600 -0.089 0.000 1.050 419 K CA 1.279 57.464 56.287 -0.170 0.000 0.942 419 K CB -0.040 32.356 32.500 -0.174 0.000 0.724 419 K HN 0.350 nan 8.250 nan 0.000 0.446 420 E N -0.583 119.526 120.200 -0.151 0.000 2.152 420 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 420 E C 1.612 178.247 176.600 0.057 0.000 0.983 420 E CA 0.674 57.029 56.400 -0.073 0.000 0.818 420 E CB 0.047 29.673 29.700 -0.123 0.000 0.758 420 E HN 0.359 nan 8.360 nan 0.000 0.467 421 W N 1.342 122.544 121.300 -0.163 0.000 2.402 421 W HA -0.032 4.628 4.660 -0.000 0.000 0.286 421 W C 1.557 178.090 176.519 0.024 0.000 1.221 421 W CA 0.632 57.876 57.345 -0.168 0.000 1.257 421 W CB -0.312 28.811 29.460 -0.563 0.000 1.120 421 W HN -0.020 nan 8.180 nan 0.000 0.551 422 K N 0.026 120.593 120.400 0.279 0.000 2.525 422 K HA -0.002 4.318 4.320 -0.000 0.000 0.192 422 K C 0.392 177.080 176.600 0.147 0.000 1.029 422 K CA 0.468 56.916 56.287 0.268 0.000 1.029 422 K CB 0.126 32.772 32.500 0.245 0.000 0.814 422 K HN 0.173 nan 8.250 nan 0.000 0.503 423 E N 0.000 120.269 120.200 0.116 0.000 2.725 423 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 423 E CA 0.000 56.443 56.400 0.072 0.000 0.976 423 E CB 0.000 29.727 29.700 0.045 0.000 0.812 423 E HN 0.000 nan 8.360 nan 0.000 0.440