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 2e2b_1_B DATA FIRST_RESID 225 DATA SEQUENCE MDPSSPNYDK WEMERTDITM KHKLGGGQYG EVYEGVWKKY SLTVAVKTLX DATA SEQUENCE XXXXEVEEFL KEAAVMKEIK HPNLVQLLGV CTREPPFYII TEFMTYGNLL DATA SEQUENCE DYLRECNRQE VNAVVLLYMA TQISSAMEYL EKKNFIHRDL AARNCLVGEN DATA SEQUENCE HLVKVADFGL SXXXXXXTYT AHAGAKFPIK WTAPESLAYN KFSIKSDVWA DATA SEQUENCE FGVLLWEIAT YGMSPYPGID LSQVYELLEK DYRMERPEGC PEKVYELMRA DATA SEQUENCE CWQWNPSDRP SFAEIHQAFE TMF 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 225 M HA 0.000 nan 4.480 nan 0.000 0.227 225 M C 0.000 176.478 176.300 0.296 0.000 1.140 225 M CA 0.000 55.376 55.300 0.127 0.000 0.988 225 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 226 D N 4.400 124.930 120.400 0.216 0.000 2.302 226 D HA 0.220 4.860 4.640 -0.000 0.000 0.248 226 D C -1.613 174.750 176.300 0.105 0.000 1.094 226 D CA -0.994 53.092 54.000 0.143 0.000 0.897 226 D CB 1.342 42.183 40.800 0.068 0.000 1.200 226 D HN 0.266 nan 8.370 nan 0.000 0.429 227 P HA -0.133 nan 4.420 nan 0.000 0.216 227 P C 1.206 178.374 177.300 -0.220 0.000 1.153 227 P CA 1.078 63.895 63.100 -0.471 0.000 0.858 227 P CB 0.226 31.702 31.700 -0.374 0.000 0.789 228 S N -0.428 115.218 115.700 -0.091 0.000 2.419 228 S HA -0.086 4.384 4.470 -0.000 0.000 0.233 228 S C 1.184 175.787 174.600 0.004 0.000 1.016 228 S CA 0.483 58.657 58.200 -0.044 0.000 0.974 228 S CB -0.937 62.249 63.200 -0.023 0.000 0.786 228 S HN 0.262 nan 8.310 nan 0.000 0.492 229 S N 2.355 118.084 115.700 0.049 0.000 2.643 229 S HA -0.020 4.450 4.470 -0.000 0.000 0.310 229 S C -1.208 173.449 174.600 0.095 0.000 1.253 229 S CA -0.993 57.262 58.200 0.090 0.000 1.047 229 S CB 0.582 63.875 63.200 0.155 0.000 0.767 229 S HN 0.105 nan 8.310 nan 0.000 0.498 230 P HA -0.045 nan 4.420 nan 0.000 0.217 230 P C 0.496 177.840 177.300 0.073 0.000 1.150 230 P CA 0.938 64.072 63.100 0.058 0.000 0.832 230 P CB -0.061 31.663 31.700 0.040 0.000 0.787 231 N N -0.893 117.852 118.700 0.075 0.000 2.671 231 N HA -0.008 4.732 4.740 -0.000 0.000 0.303 231 N C -0.932 174.620 175.510 0.070 0.000 1.351 231 N CA -0.853 52.233 53.050 0.060 0.000 0.991 231 N CB -0.974 37.530 38.487 0.030 0.000 1.307 231 N HN -0.010 nan 8.380 nan 0.000 0.512 232 Y N 1.041 121.348 120.300 0.011 0.000 2.569 232 Y HA 0.165 4.715 4.550 -0.000 0.000 0.332 232 Y C -0.206 175.702 175.900 0.015 0.000 1.120 232 Y CA 0.151 58.257 58.100 0.009 0.000 1.416 232 Y CB 0.369 38.829 38.460 0.000 0.000 1.210 232 Y HN 0.138 nan 8.280 nan 0.000 0.528 233 D N 6.208 126.230 120.400 -0.630 0.000 2.481 233 D HA 0.113 4.753 4.640 -0.000 0.000 0.246 233 D C 0.363 176.216 176.300 -0.745 0.000 1.109 233 D CA -0.576 53.168 54.000 -0.425 0.000 0.845 233 D CB 1.366 42.070 40.800 -0.161 0.000 1.160 233 D HN 0.807 nan 8.370 nan 0.000 0.534 234 K N 2.258 122.332 120.400 -0.543 0.000 2.280 234 K HA -0.093 4.227 4.320 -0.000 0.000 0.202 234 K C 1.139 177.523 176.600 -0.360 0.000 1.047 234 K CA 0.755 56.788 56.287 -0.425 0.000 0.942 234 K CB -0.038 32.307 32.500 -0.258 0.000 0.739 234 K HN 0.391 nan 8.250 nan 0.000 0.457 235 W N 2.177 123.392 121.300 -0.142 0.000 2.576 235 W HA 0.106 4.766 4.660 -0.000 0.000 0.270 235 W C 0.437 176.886 176.519 -0.117 0.000 1.255 235 W CA -0.559 56.724 57.345 -0.103 0.000 1.314 235 W CB 0.245 29.647 29.460 -0.098 0.000 1.101 235 W HN -0.081 nan 8.180 nan 0.000 0.595 236 E N 1.761 121.984 120.200 0.038 0.000 2.414 236 E HA 0.047 4.397 4.350 -0.000 0.000 0.263 236 E C 0.246 176.848 176.600 0.003 0.000 1.000 236 E CA 0.595 56.987 56.400 -0.013 0.000 0.914 236 E CB 0.338 29.986 29.700 -0.087 0.000 0.948 236 E HN 0.211 nan 8.360 nan 0.000 0.444 237 M N -0.174 119.439 119.600 0.023 0.000 2.667 237 M HA 0.478 4.957 4.480 -0.000 0.000 0.286 237 M C -0.381 175.950 176.300 0.053 0.000 1.270 237 M CA -1.142 54.193 55.300 0.059 0.000 0.826 237 M CB 1.750 34.386 32.600 0.059 0.000 1.743 237 M HN -0.012 nan 8.290 nan 0.000 0.460 238 E N 1.667 121.925 120.200 0.096 0.000 2.166 238 E HA 0.158 4.507 4.350 -0.000 0.000 0.279 238 E C 0.926 177.572 176.600 0.076 0.000 1.095 238 E CA 0.231 56.678 56.400 0.079 0.000 0.888 238 E CB 0.641 30.404 29.700 0.105 0.000 1.041 238 E HN 0.720 nan 8.360 nan 0.000 0.414 239 R N 2.735 123.246 120.500 0.019 0.000 2.133 239 R HA -0.191 4.149 4.340 -0.000 0.000 0.247 239 R C 1.078 177.424 176.300 0.076 0.000 1.151 239 R CA 2.149 58.254 56.100 0.008 0.000 0.971 239 R CB -0.191 30.031 30.300 -0.130 0.000 0.866 239 R HN 0.543 nan 8.270 nan 0.000 0.447 240 T N 0.859 115.448 114.554 0.058 0.000 2.929 240 T HA -0.093 4.257 4.350 -0.000 0.000 0.271 240 T C 0.677 175.439 174.700 0.103 0.000 1.085 240 T CA 1.454 63.594 62.100 0.067 0.000 1.125 240 T CB -0.220 68.675 68.868 0.045 0.000 0.874 240 T HN 0.354 nan 8.240 nan 0.000 0.494 241 D N 0.519 121.009 120.400 0.150 0.000 2.378 241 D HA 0.122 4.762 4.640 -0.000 0.000 0.227 241 D C 0.329 176.798 176.300 0.282 0.000 1.012 241 D CA 0.435 54.578 54.000 0.239 0.000 0.905 241 D CB -0.050 40.983 40.800 0.388 0.000 0.895 241 D HN 0.432 nan 8.370 nan 0.000 0.532 242 I N 0.091 120.773 120.570 0.186 0.000 2.404 242 I HA 0.166 4.336 4.170 -0.000 0.000 0.293 242 I C -0.082 176.093 176.117 0.098 0.000 0.992 242 I CA -0.438 60.950 61.300 0.147 0.000 1.149 242 I CB 2.130 40.199 38.000 0.115 0.000 1.315 242 I HN -0.385 nan 8.210 nan 0.000 0.446 243 T N 6.772 121.365 114.554 0.064 0.000 3.029 243 T HA 0.348 4.698 4.350 -0.000 0.000 0.346 243 T C 0.242 174.929 174.700 -0.023 0.000 1.211 243 T CA -0.598 61.515 62.100 0.023 0.000 1.009 243 T CB 0.005 68.884 68.868 0.018 0.000 1.084 243 T HN 0.275 nan 8.240 nan 0.000 0.536 244 M N 3.441 123.017 119.600 -0.040 0.000 2.252 244 M HA 0.234 4.714 4.480 -0.000 0.000 0.348 244 M C 0.695 176.945 176.300 -0.084 0.000 1.334 244 M CA 0.670 55.910 55.300 -0.099 0.000 1.071 244 M CB -0.039 32.464 32.600 -0.162 0.000 1.763 244 M HN 0.477 nan 8.290 nan 0.000 0.452 245 K N 1.411 121.753 120.400 -0.096 0.000 1.932 245 K HA 0.382 4.702 4.320 -0.000 0.000 0.262 245 K C -0.228 176.373 176.600 0.001 0.000 0.987 245 K CA -0.760 55.448 56.287 -0.132 0.000 1.217 245 K CB 0.338 32.623 32.500 -0.359 0.000 2.659 245 K HN 0.702 nan 8.250 nan 0.000 0.982 246 H N 0.729 119.872 119.070 0.122 0.000 2.597 246 H HA 0.233 4.789 4.556 -0.000 0.000 0.370 246 H C -0.487 174.904 175.328 0.105 0.000 1.281 246 H CA -0.407 55.719 56.048 0.131 0.000 1.422 246 H CB 0.204 29.999 29.762 0.054 0.000 1.524 246 H HN 0.104 nan 8.280 nan 0.000 0.607 247 K N 0.310 120.802 120.400 0.154 0.000 2.319 247 K HA 0.116 4.436 4.320 -0.000 0.000 0.265 247 K C -0.424 176.226 176.600 0.084 0.000 1.000 247 K CA -0.570 55.584 56.287 -0.223 0.000 0.943 247 K CB 0.561 32.845 32.500 -0.359 0.000 0.950 247 K HN 0.296 nan 8.250 nan 0.000 0.485 248 L N 1.068 122.306 121.223 0.025 0.000 2.326 248 L HA 0.195 4.535 4.340 -0.000 0.000 0.278 248 L C 0.792 177.788 176.870 0.210 0.000 1.092 248 L CA 1.072 56.021 54.840 0.183 0.000 0.810 248 L CB 0.750 42.890 42.059 0.136 0.000 1.153 248 L HN 0.901 nan 8.230 nan 0.000 0.439 249 G N 3.296 112.222 108.800 0.209 0.000 2.350 249 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.298 249 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.298 249 G C 0.961 175.832 174.900 -0.049 0.000 1.037 249 G CA 0.730 45.885 45.100 0.091 0.000 1.074 249 G HN 1.716 nan 8.290 nan 0.000 0.511 250 G N -0.991 107.784 108.800 -0.043 0.000 2.225 250 G HA2 0.178 4.138 3.960 -0.000 0.000 0.272 250 G HA3 0.178 4.138 3.960 -0.000 0.000 0.272 250 G C 2.028 176.875 174.900 -0.088 0.000 0.996 250 G CA 1.108 46.165 45.100 -0.072 0.000 0.710 250 G HN 2.759 nan 8.290 nan 0.000 0.522 251 G N -1.104 107.637 108.800 -0.098 0.000 2.131 251 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.223 251 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.223 251 G C 1.032 175.843 174.900 -0.148 0.000 0.990 251 G CA 1.195 46.223 45.100 -0.121 0.000 0.671 251 G HN 1.743 nan 8.290 nan 0.000 0.521 252 Q N -1.067 118.586 119.800 -0.244 0.000 2.297 252 Q HA 0.063 4.403 4.340 -0.000 0.000 0.204 252 Q C 1.762 177.519 176.000 -0.405 0.000 0.962 252 Q CA 1.369 56.958 55.803 -0.358 0.000 0.879 252 Q CB -0.231 28.197 28.738 -0.516 0.000 0.947 252 Q HN 0.634 nan 8.270 nan 0.000 0.462 253 Y N 0.852 121.066 120.300 -0.143 0.000 2.461 253 Y HA 0.341 4.891 4.550 -0.000 0.000 0.277 253 Y C 1.398 177.225 175.900 -0.122 0.000 1.182 253 Y CA -0.005 57.991 58.100 -0.175 0.000 1.276 253 Y CB 0.584 38.856 38.460 -0.313 0.000 1.087 253 Y HN 0.363 nan 8.280 nan 0.000 0.519 254 G N 0.635 109.427 108.800 -0.013 0.000 2.498 254 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.245 254 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.245 254 G C -0.079 174.791 174.900 -0.050 0.000 1.204 254 G CA -0.409 44.678 45.100 -0.021 0.000 0.933 254 G HN 0.185 nan 8.290 nan 0.000 0.574 255 E N 0.895 121.102 120.200 0.013 0.000 2.860 255 E HA 0.323 4.673 4.350 -0.000 0.000 0.318 255 E C 0.131 176.800 176.600 0.115 0.000 1.481 255 E CA 0.360 56.807 56.400 0.078 0.000 1.613 255 E CB -0.253 29.549 29.700 0.170 0.000 1.279 255 E HN 0.503 nan 8.360 nan 0.000 0.489 256 V N 1.973 121.840 119.914 -0.078 0.000 2.487 256 V HA 0.319 4.439 4.120 -0.000 0.000 0.298 256 V C -0.635 175.373 176.094 -0.143 0.000 1.028 256 V CA -0.863 61.435 62.300 -0.004 0.000 0.860 256 V CB 0.833 32.621 31.823 -0.058 0.000 0.991 256 V HN 0.165 nan 8.190 nan 0.000 0.427 257 Y N 1.078 121.350 120.300 -0.047 0.000 2.549 257 Y HA 0.521 5.071 4.550 -0.000 0.000 0.339 257 Y C 0.410 176.271 175.900 -0.065 0.000 1.053 257 Y CA -1.290 56.785 58.100 -0.042 0.000 1.105 257 Y CB 1.229 39.634 38.460 -0.091 0.000 1.258 257 Y HN 0.643 nan 8.280 nan 0.000 0.478 258 E N 0.469 120.700 120.200 0.052 0.000 2.354 258 E HA 0.556 4.906 4.350 -0.000 0.000 0.269 258 E C -0.471 176.049 176.600 -0.133 0.000 1.036 258 E CA -0.200 56.143 56.400 -0.095 0.000 0.876 258 E CB 0.758 30.288 29.700 -0.283 0.000 1.009 258 E HN 0.888 nan 8.360 nan 0.000 0.416 259 G N 1.176 109.898 108.800 -0.131 0.000 2.684 259 G HA2 0.483 4.443 3.960 -0.000 0.000 0.290 259 G HA3 0.483 4.443 3.960 -0.000 0.000 0.290 259 G C -1.599 173.264 174.900 -0.061 0.000 1.425 259 G CA -0.539 44.504 45.100 -0.095 0.000 0.822 259 G HN 0.428 nan 8.290 nan 0.000 0.482 260 V N 0.594 120.507 119.914 -0.001 0.000 2.483 260 V HA 0.352 4.472 4.120 -0.000 0.000 0.297 260 V C -0.994 175.222 176.094 0.203 0.000 1.027 260 V CA -0.777 61.565 62.300 0.069 0.000 0.855 260 V CB 1.846 33.687 31.823 0.030 0.000 0.995 260 V HN 0.723 nan 8.190 nan 0.000 0.424 261 W N 5.895 127.226 121.300 0.051 0.000 2.351 261 W HA 0.314 4.974 4.660 -0.000 0.000 0.421 261 W C 1.267 177.849 176.519 0.105 0.000 1.000 261 W CA -1.177 56.236 57.345 0.115 0.000 1.610 261 W CB -0.198 29.376 29.460 0.190 0.000 1.700 261 W HN 0.726 nan 8.180 nan 0.000 0.351 262 K N 2.917 123.475 120.400 0.263 0.000 2.031 262 K HA -0.333 3.987 4.320 -0.000 0.000 0.228 262 K C 1.735 178.261 176.600 -0.124 0.000 1.050 262 K CA 2.670 58.993 56.287 0.060 0.000 0.980 262 K CB -0.176 32.358 32.500 0.057 0.000 0.738 262 K HN 0.299 nan 8.250 nan 0.000 0.451 263 K N -0.425 119.786 120.400 -0.314 0.000 2.444 263 K HA -0.189 4.131 4.320 -0.000 0.000 0.200 263 K C 0.915 176.880 176.600 -1.058 0.000 1.045 263 K CA 1.505 57.352 56.287 -0.732 0.000 0.934 263 K CB -0.107 31.788 32.500 -1.007 0.000 0.756 263 K HN 0.412 nan 8.250 nan 0.000 0.477 264 Y N -1.546 118.554 120.300 -0.334 0.000 2.666 264 Y HA 0.164 4.714 4.550 -0.000 0.000 0.260 264 Y C 0.287 176.123 175.900 -0.107 0.000 1.089 264 Y CA -0.554 57.394 58.100 -0.253 0.000 1.246 264 Y CB 0.786 39.022 38.460 -0.373 0.000 1.353 264 Y HN -0.167 nan 8.280 nan 0.000 0.558 265 S N 1.225 116.948 115.700 0.038 0.000 3.581 265 S HA -0.219 4.251 4.470 -0.000 0.000 0.354 265 S C -0.340 174.308 174.600 0.080 0.000 1.059 265 S CA 0.552 58.779 58.200 0.045 0.000 1.060 265 S CB -1.442 61.764 63.200 0.011 0.000 0.908 265 S HN 0.381 nan 8.310 nan 0.000 0.475 266 L N 1.696 123.012 121.223 0.155 0.000 2.307 266 L HA 0.565 4.905 4.340 -0.000 0.000 0.284 266 L C 0.300 177.248 176.870 0.129 0.000 1.023 266 L CA 0.183 55.118 54.840 0.159 0.000 0.810 266 L CB 1.475 43.679 42.059 0.241 0.000 1.231 266 L HN 0.126 nan 8.230 nan 0.000 0.423 267 T N 5.070 119.643 114.554 0.031 0.000 2.794 267 T HA 0.545 4.895 4.350 -0.000 0.000 0.296 267 T C -0.192 174.509 174.700 0.002 0.000 0.949 267 T CA -0.097 61.949 62.100 -0.091 0.000 1.101 267 T CB 0.642 69.318 68.868 -0.319 0.000 0.905 267 T HN 0.603 nan 8.240 nan 0.000 0.516 268 V N 0.024 119.940 119.914 0.003 0.000 3.160 268 V HA 1.004 5.124 4.120 -0.000 0.000 0.310 268 V C -0.604 175.543 176.094 0.088 0.000 1.181 268 V CA -1.673 60.678 62.300 0.086 0.000 1.047 268 V CB 1.734 33.581 31.823 0.040 0.000 1.068 268 V HN 0.946 nan 8.190 nan 0.000 0.441 269 A N 1.513 124.397 122.820 0.107 0.000 2.276 269 A HA 0.832 5.152 4.320 -0.000 0.000 0.316 269 A C -0.620 176.949 177.584 -0.025 0.000 1.229 269 A CA -0.600 51.478 52.037 0.068 0.000 0.851 269 A CB 1.120 20.132 19.000 0.020 0.000 1.165 269 A HN 1.423 nan 8.150 nan 0.000 0.513 270 V N 3.570 123.460 119.914 -0.040 0.000 2.376 270 V HA 0.317 4.437 4.120 -0.000 0.000 0.287 270 V C 0.116 176.186 176.094 -0.039 0.000 1.015 270 V CA -0.665 61.568 62.300 -0.112 0.000 0.834 270 V CB 1.362 33.006 31.823 -0.298 0.000 1.001 270 V HN 0.927 nan 8.190 nan 0.000 0.428 271 K N 2.938 123.351 120.400 0.021 0.000 2.227 271 K HA 0.572 4.892 4.320 -0.000 0.000 0.280 271 K C -0.160 176.588 176.600 0.247 0.000 1.041 271 K CA -0.063 56.310 56.287 0.143 0.000 0.905 271 K CB 1.402 33.993 32.500 0.153 0.000 1.068 271 K HN 0.750 nan 8.250 nan 0.000 0.470 272 T N 2.859 117.544 114.554 0.217 0.000 2.927 272 T HA 0.517 4.867 4.350 -0.000 0.000 0.286 272 T C -1.199 173.520 174.700 0.031 0.000 1.040 272 T CA -0.824 61.374 62.100 0.164 0.000 1.010 272 T CB 0.960 69.868 68.868 0.067 0.000 1.177 272 T HN 0.452 nan 8.240 nan 0.000 0.546 280 V N 0.012 119.987 119.914 0.102 0.000 2.527 280 V HA -0.273 3.847 4.120 -0.000 0.000 0.255 280 V C 2.143 178.392 176.094 0.258 0.000 1.081 280 V CA 2.565 64.995 62.300 0.215 0.000 1.092 280 V CB -0.381 31.547 31.823 0.175 0.000 0.673 280 V HN 0.049 nan 8.190 nan 0.000 0.470 281 E N 1.257 121.551 120.200 0.157 0.000 2.016 281 E HA -0.160 4.190 4.350 -0.000 0.000 0.190 281 E C 2.162 178.828 176.600 0.110 0.000 0.985 281 E CA 1.653 58.122 56.400 0.115 0.000 0.802 281 E CB -0.555 29.187 29.700 0.070 0.000 0.762 281 E HN 0.657 nan 8.360 nan 0.000 0.448 282 E N -0.386 119.876 120.200 0.103 0.000 2.130 282 E HA -0.184 4.166 4.350 -0.000 0.000 0.196 282 E C 1.837 178.493 176.600 0.093 0.000 0.998 282 E CA 1.184 57.627 56.400 0.073 0.000 0.806 282 E CB -0.613 29.124 29.700 0.061 0.000 0.738 282 E HN 0.351 nan 8.360 nan 0.000 0.459 283 F N 0.449 120.412 119.950 0.021 0.000 2.046 283 F HA -0.152 4.375 4.527 -0.000 0.000 0.297 283 F C 1.962 177.749 175.800 -0.022 0.000 1.123 283 F CA 1.694 59.709 58.000 0.026 0.000 1.199 283 F CB -0.377 38.690 39.000 0.111 0.000 0.972 283 F HN 0.029 nan 8.300 nan 0.000 0.474 284 L N 0.065 121.381 121.223 0.155 0.000 2.127 284 L HA -0.238 4.101 4.340 -0.000 0.000 0.211 284 L C 2.363 179.179 176.870 -0.090 0.000 1.089 284 L CA 1.507 56.336 54.840 -0.018 0.000 0.757 284 L CB -0.737 41.327 42.059 0.007 0.000 0.899 284 L HN 0.136 nan 8.230 nan 0.000 0.434 285 K N 0.730 121.096 120.400 -0.056 0.000 2.097 285 K HA -0.203 4.117 4.320 -0.000 0.000 0.205 285 K C 1.918 178.440 176.600 -0.131 0.000 1.050 285 K CA 1.476 57.722 56.287 -0.069 0.000 0.938 285 K CB -0.104 32.374 32.500 -0.036 0.000 0.718 285 K HN 0.281 nan 8.250 nan 0.000 0.442 286 E N -0.456 119.629 120.200 -0.191 0.000 2.028 286 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 286 E C 1.825 178.235 176.600 -0.317 0.000 0.988 286 E CA 1.078 57.320 56.400 -0.263 0.000 0.799 286 E CB -0.242 29.263 29.700 -0.325 0.000 0.755 286 E HN 0.365 nan 8.360 nan 0.000 0.447 287 A N 1.450 124.041 122.820 -0.381 0.000 1.892 287 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 287 A C 2.412 179.806 177.584 -0.317 0.000 1.188 287 A CA 2.357 54.169 52.037 -0.375 0.000 0.631 287 A CB -0.975 17.816 19.000 -0.349 0.000 0.822 287 A HN 0.436 nan 8.150 nan 0.000 0.447 288 A N -0.770 121.914 122.820 -0.227 0.000 1.883 288 A HA -0.032 4.288 4.320 -0.000 0.000 0.217 288 A C 2.267 179.753 177.584 -0.164 0.000 1.186 288 A CA 1.927 53.865 52.037 -0.164 0.000 0.624 288 A CB -1.080 17.865 19.000 -0.091 0.000 0.822 288 A HN 0.455 nan 8.150 nan 0.000 0.444 289 V N -0.017 119.796 119.914 -0.168 0.000 2.287 289 V HA -0.350 3.770 4.120 -0.000 0.000 0.248 289 V C 2.656 178.571 176.094 -0.299 0.000 1.053 289 V CA 2.419 64.606 62.300 -0.189 0.000 1.027 289 V CB -0.722 30.968 31.823 -0.221 0.000 0.646 289 V HN 0.598 nan 8.190 nan 0.000 0.447 290 M N -0.785 118.611 119.600 -0.340 0.000 2.279 290 M HA -0.192 4.288 4.480 -0.000 0.000 0.264 290 M C 2.043 178.083 176.300 -0.434 0.000 1.062 290 M CA 1.623 56.695 55.300 -0.380 0.000 1.099 290 M CB -0.439 31.925 32.600 -0.392 0.000 1.394 290 M HN 0.255 nan 8.290 nan 0.000 0.426 291 K N -0.108 120.008 120.400 -0.472 0.000 2.365 291 K HA -0.065 4.255 4.320 -0.000 0.000 0.199 291 K C 1.366 177.888 176.600 -0.130 0.000 1.045 291 K CA 0.591 56.551 56.287 -0.545 0.000 0.962 291 K CB 0.104 32.296 32.500 -0.512 0.000 0.759 291 K HN 0.252 nan 8.250 nan 0.000 0.469 292 E N 0.760 120.905 120.200 -0.091 0.000 2.474 292 E HA 0.060 4.410 4.350 -0.000 0.000 0.194 292 E C 0.647 177.288 176.600 0.068 0.000 1.041 292 E CA 0.286 56.712 56.400 0.044 0.000 0.874 292 E CB 0.189 29.959 29.700 0.117 0.000 0.914 292 E HN 0.428 nan 8.360 nan 0.000 0.498 293 I N -2.114 118.442 120.570 -0.023 0.000 2.509 293 I HA 0.557 4.727 4.170 -0.000 0.000 0.293 293 I C -0.536 175.613 176.117 0.054 0.000 1.020 293 I CA -1.002 60.349 61.300 0.085 0.000 1.088 293 I CB 2.178 40.153 38.000 -0.042 0.000 1.267 293 I HN -0.319 nan 8.210 nan 0.000 0.430 294 K N 4.146 124.592 120.400 0.076 0.000 2.565 294 K HA 0.517 4.837 4.320 -0.000 0.000 0.251 294 K C -1.999 174.400 176.600 -0.336 0.000 0.956 294 K CA -0.648 55.597 56.287 -0.071 0.000 0.809 294 K CB 1.970 34.484 32.500 0.023 0.000 1.267 294 K HN 0.990 nan 8.250 nan 0.000 0.438 295 H N 3.374 122.185 119.070 -0.430 0.000 3.121 295 H HA 0.227 4.783 4.556 -0.000 0.000 0.337 295 H C -2.239 172.920 175.328 -0.281 0.000 1.198 295 H CA -1.064 54.668 56.048 -0.527 0.000 1.274 295 H CB 1.965 31.222 29.762 -0.842 0.000 1.954 295 H HN 0.361 nan 8.280 nan 0.000 0.531 296 P HA -0.087 nan 4.420 nan 0.000 0.223 296 P C -0.292 176.964 177.300 -0.072 0.000 1.144 296 P CA 1.154 64.102 63.100 -0.254 0.000 0.783 296 P CB 0.264 31.785 31.700 -0.298 0.000 0.771 297 N N -0.840 117.966 118.700 0.177 0.000 2.328 297 N HA 0.258 4.998 4.740 -0.000 0.000 0.247 297 N C -0.299 175.213 175.510 0.003 0.000 1.165 297 N CA -0.124 52.987 53.050 0.101 0.000 0.873 297 N CB 0.323 38.861 38.487 0.084 0.000 1.125 297 N HN 0.088 nan 8.380 nan 0.000 0.513 298 L N 0.602 121.815 121.223 -0.017 0.000 2.386 298 L HA 0.437 4.777 4.340 -0.000 0.000 0.271 298 L C -0.076 176.746 176.870 -0.079 0.000 0.993 298 L CA -1.174 53.619 54.840 -0.079 0.000 0.819 298 L CB 2.287 44.285 42.059 -0.101 0.000 1.294 298 L HN -0.103 nan 8.230 nan 0.000 0.414 299 V N 3.737 123.598 119.914 -0.089 0.000 2.625 299 V HA -0.130 3.990 4.120 -0.000 0.000 0.305 299 V C 0.364 176.405 176.094 -0.089 0.000 1.055 299 V CA 0.422 62.675 62.300 -0.078 0.000 1.209 299 V CB 1.023 32.805 31.823 -0.069 0.000 0.877 299 V HN 0.900 nan 8.190 nan 0.000 0.489 300 Q N 5.431 125.191 119.800 -0.067 0.000 2.307 300 Q HA 0.311 4.650 4.340 -0.000 0.000 0.259 300 Q C -0.503 175.451 176.000 -0.076 0.000 0.998 300 Q CA -0.763 55.005 55.803 -0.059 0.000 0.923 300 Q CB 1.152 29.879 28.738 -0.019 0.000 1.196 300 Q HN 0.809 nan 8.270 nan 0.000 0.416 301 L N 4.933 126.074 121.223 -0.138 0.000 2.455 301 L HA 0.055 4.395 4.340 -0.000 0.000 0.272 301 L C -0.237 176.590 176.870 -0.071 0.000 1.174 301 L CA 0.756 55.468 54.840 -0.213 0.000 0.869 301 L CB 0.551 42.330 42.059 -0.466 0.000 1.130 301 L HN 0.904 nan 8.230 nan 0.000 0.474 302 L N 4.395 125.585 121.223 -0.055 0.000 2.500 302 L HA 0.523 4.863 4.340 -0.000 0.000 0.219 302 L C 0.945 177.853 176.870 0.064 0.000 1.057 302 L CA 0.398 55.248 54.840 0.016 0.000 0.854 302 L CB 0.014 41.978 42.059 -0.158 0.000 1.078 302 L HN 0.848 nan 8.230 nan 0.000 0.480 303 G N -0.307 108.482 108.800 -0.020 0.000 2.328 303 G HA2 0.440 4.400 3.960 -0.000 0.000 0.295 303 G HA3 0.440 4.400 3.960 -0.000 0.000 0.295 303 G C -1.911 172.973 174.900 -0.026 0.000 1.413 303 G CA 0.063 45.198 45.100 0.058 0.000 0.817 303 G HN -0.099 nan 8.290 nan 0.000 0.546 304 V N -3.715 116.213 119.914 0.024 0.000 3.130 304 V HA 0.822 4.942 4.120 -0.000 0.000 0.310 304 V C -0.611 175.505 176.094 0.037 0.000 1.158 304 V CA -1.057 61.255 62.300 0.019 0.000 1.029 304 V CB 1.658 33.453 31.823 -0.045 0.000 1.057 304 V HN 1.312 nan 8.190 nan 0.000 0.436 305 C N 2.337 121.677 119.300 0.067 0.000 3.002 305 C HA 0.625 5.085 4.460 -0.000 0.000 0.248 305 C C 1.020 176.000 174.990 -0.016 0.000 1.153 305 C CA 0.333 59.345 59.018 -0.009 0.000 1.502 305 C CB -0.527 27.133 27.740 -0.134 0.000 1.805 305 C HN 1.079 nan 8.230 nan 0.000 0.450 306 T N -2.122 112.358 114.554 -0.124 0.000 3.296 306 T HA 0.170 4.520 4.350 -0.000 0.000 0.285 306 T C 1.383 175.927 174.700 -0.260 0.000 1.014 306 T CA -0.243 61.597 62.100 -0.434 0.000 0.920 306 T CB -0.012 68.528 68.868 -0.547 0.000 1.143 306 T HN 0.459 nan 8.240 nan 0.000 0.522 307 R N 1.281 121.748 120.500 -0.055 0.000 2.057 307 R HA 0.279 4.619 4.340 -0.000 0.000 0.229 307 R C 0.506 176.873 176.300 0.111 0.000 1.136 307 R CA 0.999 57.100 56.100 0.002 0.000 0.952 307 R CB 0.081 30.379 30.300 -0.003 0.000 0.848 307 R HN 0.568 nan 8.270 nan 0.000 0.430 308 E N -0.955 119.352 120.200 0.178 0.000 2.433 308 E HA 0.342 4.692 4.350 -0.000 0.000 0.278 308 E C -2.715 173.991 176.600 0.177 0.000 0.976 308 E CA -2.123 54.399 56.400 0.204 0.000 0.793 308 E CB 2.720 32.450 29.700 0.051 0.000 1.311 308 E HN -0.102 nan 8.360 nan 0.000 0.460 309 P HA 0.122 nan 4.420 nan 0.000 0.269 309 P C -2.526 174.661 177.300 -0.189 0.000 1.209 309 P CA -0.832 62.074 63.100 -0.323 0.000 0.776 309 P CB -0.110 31.334 31.700 -0.427 0.000 0.876 310 P HA 0.214 nan 4.420 nan 0.000 0.280 310 P C -0.631 176.607 177.300 -0.104 0.000 1.244 310 P CA -0.095 62.882 63.100 -0.204 0.000 0.784 310 P CB 0.324 31.983 31.700 -0.069 0.000 0.913 311 F N 2.180 122.029 119.950 -0.169 0.000 2.484 311 F HA 0.201 4.728 4.527 -0.000 0.000 0.360 311 F C 0.708 176.653 175.800 0.240 0.000 1.101 311 F CA -0.120 57.826 58.000 -0.089 0.000 1.251 311 F CB 0.426 39.269 39.000 -0.263 0.000 1.132 311 F HN 0.240 nan 8.300 nan 0.000 0.570 312 Y N 3.227 123.715 120.300 0.313 0.000 2.524 312 Y HA 0.632 5.182 4.550 -0.000 0.000 0.344 312 Y C -0.143 175.903 175.900 0.244 0.000 1.012 312 Y CA -1.406 56.847 58.100 0.255 0.000 1.068 312 Y CB 2.685 41.201 38.460 0.094 0.000 1.249 312 Y HN 0.244 nan 8.280 nan 0.000 0.468 313 I N 4.238 124.992 120.570 0.307 0.000 2.497 313 I HA 0.270 4.440 4.170 -0.000 0.000 0.284 313 I C -1.378 174.724 176.117 -0.025 0.000 1.060 313 I CA -0.557 60.760 61.300 0.028 0.000 1.071 313 I CB 1.656 39.559 38.000 -0.162 0.000 1.216 313 I HN 0.358 nan 8.210 nan 0.000 0.442 314 I N 5.636 126.162 120.570 -0.073 0.000 2.377 314 I HA 0.517 4.687 4.170 -0.000 0.000 0.293 314 I C 0.543 176.583 176.117 -0.128 0.000 0.987 314 I CA -0.068 61.163 61.300 -0.115 0.000 1.185 314 I CB 1.974 39.866 38.000 -0.180 0.000 1.341 314 I HN 0.585 nan 8.210 nan 0.000 0.455 315 T N 1.093 115.590 114.554 -0.095 0.000 2.864 315 T HA 0.630 4.980 4.350 -0.000 0.000 0.289 315 T C -0.369 174.317 174.700 -0.024 0.000 1.082 315 T CA -1.039 61.017 62.100 -0.074 0.000 1.009 315 T CB 1.323 70.146 68.868 -0.076 0.000 1.234 315 T HN 0.624 nan 8.240 nan 0.000 0.526 316 E N 0.343 120.541 120.200 -0.003 0.000 2.425 316 E HA 0.349 4.699 4.350 -0.000 0.000 0.258 316 E C -1.143 175.502 176.600 0.075 0.000 1.151 316 E CA -0.828 55.602 56.400 0.050 0.000 0.958 316 E CB 0.346 30.066 29.700 0.033 0.000 0.968 316 E HN 0.514 nan 8.360 nan 0.000 0.451 317 F N 1.418 121.346 119.950 -0.036 0.000 2.436 317 F HA 0.321 4.848 4.527 -0.000 0.000 0.340 317 F C -0.664 175.103 175.800 -0.055 0.000 1.113 317 F CA -1.195 56.772 58.000 -0.054 0.000 1.022 317 F CB 1.341 40.315 39.000 -0.044 0.000 1.128 317 F HN 0.306 nan 8.300 nan 0.000 0.466 318 M N 6.145 125.387 119.600 -0.596 0.000 2.063 318 M HA 0.154 4.633 4.480 -0.000 0.000 0.348 318 M C 1.252 177.246 176.300 -0.511 0.000 1.180 318 M CA -0.132 54.937 55.300 -0.385 0.000 1.059 318 M CB 0.758 33.193 32.600 -0.275 0.000 1.544 318 M HN 0.743 nan 8.290 nan 0.000 0.447 319 T N 2.226 116.627 114.554 -0.254 0.000 2.624 319 T HA -0.231 4.119 4.350 -0.000 0.000 0.266 319 T C 1.097 175.556 174.700 -0.400 0.000 1.050 319 T CA 2.248 64.168 62.100 -0.300 0.000 1.163 319 T CB -0.336 68.175 68.868 -0.595 0.000 0.861 319 T HN 0.618 nan 8.240 nan 0.000 0.443 320 Y N 1.204 121.461 120.300 -0.071 0.000 2.493 320 Y HA 0.406 4.956 4.550 -0.000 0.000 0.275 320 Y C 1.695 177.581 175.900 -0.022 0.000 1.183 320 Y CA -0.200 57.885 58.100 -0.025 0.000 1.258 320 Y CB -0.105 38.287 38.460 -0.115 0.000 1.108 320 Y HN 0.505 nan 8.280 nan 0.000 0.521 321 G N 1.477 110.264 108.800 -0.022 0.000 2.642 321 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.231 321 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.231 321 G C -0.471 174.475 174.900 0.077 0.000 1.338 321 G CA -0.418 44.688 45.100 0.011 0.000 0.883 321 G HN 0.593 nan 8.290 nan 0.000 0.570 322 N N -0.295 118.520 118.700 0.191 0.000 2.482 322 N HA 0.383 5.123 4.740 -0.000 0.000 0.260 322 N C 1.349 176.989 175.510 0.217 0.000 1.236 322 N CA 0.214 53.415 53.050 0.251 0.000 0.938 322 N CB 0.986 39.694 38.487 0.368 0.000 1.128 322 N HN 1.104 nan 8.380 nan 0.000 0.448 323 L N 1.550 122.885 121.223 0.186 0.000 2.131 323 L HA -0.009 4.331 4.340 -0.000 0.000 0.210 323 L C 1.713 178.720 176.870 0.228 0.000 1.092 323 L CA 1.283 56.240 54.840 0.196 0.000 0.759 323 L CB -0.929 41.204 42.059 0.122 0.000 0.903 323 L HN 0.805 nan 8.230 nan 0.000 0.435 324 L N -0.248 121.094 121.223 0.199 0.000 1.970 324 L HA -0.235 4.105 4.340 -0.000 0.000 0.212 324 L C 2.152 179.131 176.870 0.182 0.000 1.071 324 L CA 2.130 57.081 54.840 0.185 0.000 0.751 324 L CB -1.203 40.962 42.059 0.177 0.000 0.889 324 L HN 0.335 nan 8.230 nan 0.000 0.432 325 D N -1.690 118.820 120.400 0.184 0.000 2.144 325 D HA -0.257 4.382 4.640 -0.000 0.000 0.199 325 D C 2.061 178.475 176.300 0.191 0.000 0.984 325 D CA 1.611 55.710 54.000 0.165 0.000 0.834 325 D CB -0.295 40.596 40.800 0.152 0.000 0.955 325 D HN 0.492 nan 8.370 nan 0.000 0.465 326 Y N 1.687 122.052 120.300 0.107 0.000 2.128 326 Y HA -0.188 4.362 4.550 -0.000 0.000 0.284 326 Y C 2.294 178.249 175.900 0.091 0.000 1.154 326 Y CA 1.288 59.446 58.100 0.097 0.000 1.149 326 Y CB -0.557 37.962 38.460 0.099 0.000 0.976 326 Y HN -0.099 nan 8.280 nan 0.000 0.505 327 L N -0.172 121.108 121.223 0.094 0.000 2.042 327 L HA -0.267 4.072 4.340 -0.000 0.000 0.210 327 L C 2.576 179.484 176.870 0.064 0.000 1.076 327 L CA 1.745 56.607 54.840 0.037 0.000 0.749 327 L CB -0.493 41.618 42.059 0.086 0.000 0.893 327 L HN 0.181 nan 8.230 nan 0.000 0.432 328 R N -0.123 120.418 120.500 0.068 0.000 2.189 328 R HA -0.110 4.230 4.340 -0.000 0.000 0.223 328 R C 1.219 177.519 176.300 -0.001 0.000 1.092 328 R CA 0.956 57.089 56.100 0.054 0.000 0.989 328 R CB -0.014 30.331 30.300 0.075 0.000 0.876 328 R HN 0.466 nan 8.270 nan 0.000 0.457 329 E N -0.256 119.926 120.200 -0.030 0.000 2.538 329 E HA 0.041 4.391 4.350 -0.000 0.000 0.207 329 E C 0.209 176.739 176.600 -0.116 0.000 1.002 329 E CA -0.378 55.994 56.400 -0.045 0.000 0.952 329 E CB 0.559 30.267 29.700 0.013 0.000 1.031 329 E HN 0.311 nan 8.360 nan 0.000 0.476 330 C N 0.404 119.572 119.300 -0.220 0.000 2.480 330 C HA 0.372 4.832 4.460 -0.000 0.000 0.358 330 C C 0.666 175.544 174.990 -0.186 0.000 1.309 330 C CA -1.245 57.597 59.018 -0.293 0.000 2.465 330 C CB 0.447 27.867 27.740 -0.534 0.000 2.379 330 C HN 0.177 nan 8.230 nan 0.000 0.642 331 N N 1.063 119.675 118.700 -0.146 0.000 2.415 331 N HA 0.156 4.896 4.740 -0.000 0.000 0.250 331 N C 1.110 176.554 175.510 -0.110 0.000 1.127 331 N CA 0.038 53.027 53.050 -0.101 0.000 0.945 331 N CB 0.140 38.599 38.487 -0.047 0.000 1.196 331 N HN 0.693 nan 8.380 nan 0.000 0.499 332 R N 1.672 122.066 120.500 -0.177 0.000 2.241 332 R HA -0.080 4.260 4.340 -0.000 0.000 0.224 332 R C 1.082 177.330 176.300 -0.086 0.000 1.101 332 R CA 0.819 56.793 56.100 -0.211 0.000 0.995 332 R CB 0.234 30.268 30.300 -0.444 0.000 0.870 332 R HN 0.620 nan 8.270 nan 0.000 0.463 333 Q N 0.400 120.161 119.800 -0.064 0.000 2.172 333 Q HA -0.129 4.210 4.340 -0.000 0.000 0.200 333 Q C 1.791 177.796 176.000 0.009 0.000 0.964 333 Q CA 1.135 56.923 55.803 -0.024 0.000 0.855 333 Q CB 0.093 28.817 28.738 -0.022 0.000 0.918 333 Q HN 0.500 nan 8.270 nan 0.000 0.444 334 E N 0.249 120.459 120.200 0.015 0.000 2.021 334 E HA -0.058 4.292 4.350 -0.000 0.000 0.189 334 E C 0.163 176.792 176.600 0.048 0.000 0.980 334 E CA 0.497 56.936 56.400 0.065 0.000 0.803 334 E CB 0.464 30.219 29.700 0.092 0.000 0.766 334 E HN -0.010 nan 8.360 nan 0.000 0.449 335 V N 4.818 124.735 119.914 0.004 0.000 2.149 335 V HA 0.004 4.124 4.120 -0.000 0.000 0.245 335 V C 0.105 176.242 176.094 0.071 0.000 1.349 335 V CA -0.347 61.928 62.300 -0.042 0.000 1.289 335 V CB -1.078 30.738 31.823 -0.012 0.000 1.401 335 V HN 0.295 nan 8.190 nan 0.000 0.501 336 N N 3.442 122.169 118.700 0.045 0.000 2.418 336 N HA 0.351 5.091 4.740 -0.000 0.000 0.283 336 N C 1.435 176.991 175.510 0.076 0.000 1.267 336 N CA -0.038 53.060 53.050 0.080 0.000 0.975 336 N CB 1.110 39.629 38.487 0.053 0.000 1.167 336 N HN 0.214 nan 8.380 nan 0.000 0.581 337 A N -0.029 122.836 122.820 0.074 0.000 1.948 337 A HA -0.159 4.161 4.320 -0.000 0.000 0.220 337 A C 2.189 179.829 177.584 0.094 0.000 1.177 337 A CA 2.136 54.211 52.037 0.063 0.000 0.636 337 A CB -1.096 17.936 19.000 0.053 0.000 0.815 337 A HN 0.511 nan 8.150 nan 0.000 0.449 338 V N -0.474 119.505 119.914 0.108 0.000 2.515 338 V HA -0.162 3.958 4.120 -0.000 0.000 0.250 338 V C 2.358 178.627 176.094 0.291 0.000 1.058 338 V CA 2.275 64.686 62.300 0.186 0.000 1.064 338 V CB -0.251 31.633 31.823 0.101 0.000 0.675 338 V HN 0.337 nan 8.190 nan 0.000 0.461 339 V N 0.006 120.016 119.914 0.161 0.000 2.379 339 V HA -0.176 3.944 4.120 -0.000 0.000 0.245 339 V C 2.391 178.539 176.094 0.091 0.000 1.044 339 V CA 2.010 64.389 62.300 0.131 0.000 1.036 339 V CB -0.475 31.270 31.823 -0.130 0.000 0.664 339 V HN 0.486 nan 8.190 nan 0.000 0.453 340 L N -0.643 120.590 121.223 0.016 0.000 2.079 340 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 340 L C 2.465 179.317 176.870 -0.031 0.000 1.081 340 L CA 1.386 56.188 54.840 -0.064 0.000 0.752 340 L CB -0.591 41.389 42.059 -0.131 0.000 0.896 340 L HN 0.342 nan 8.230 nan 0.000 0.433 341 L N -1.249 120.024 121.223 0.082 0.000 2.141 341 L HA -0.236 4.104 4.340 -0.000 0.000 0.209 341 L C 2.454 179.301 176.870 -0.039 0.000 1.094 341 L CA 1.512 56.426 54.840 0.125 0.000 0.763 341 L CB -0.603 41.660 42.059 0.341 0.000 0.908 341 L HN 0.167 nan 8.230 nan 0.000 0.437 342 Y N -0.241 119.948 120.300 -0.184 0.000 2.163 342 Y HA -0.236 4.314 4.550 -0.000 0.000 0.288 342 Y C 2.319 178.030 175.900 -0.315 0.000 1.136 342 Y CA 1.928 59.732 58.100 -0.494 0.000 1.147 342 Y CB -0.375 37.966 38.460 -0.198 0.000 0.987 342 Y HN 0.183 nan 8.280 nan 0.000 0.509 343 M N -0.431 118.997 119.600 -0.286 0.000 2.117 343 M HA -0.191 4.289 4.480 -0.000 0.000 0.262 343 M C 2.424 178.534 176.300 -0.317 0.000 1.065 343 M CA 1.780 56.883 55.300 -0.329 0.000 1.114 343 M CB -0.684 31.818 32.600 -0.164 0.000 1.361 343 M HN 0.387 nan 8.290 nan 0.000 0.408 344 A N -0.089 122.518 122.820 -0.356 0.000 1.930 344 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 344 A C 2.188 179.413 177.584 -0.599 0.000 1.175 344 A CA 2.016 53.763 52.037 -0.483 0.000 0.627 344 A CB -1.017 17.505 19.000 -0.796 0.000 0.815 344 A HN 0.447 nan 8.150 nan 0.000 0.443 345 T N 0.186 114.378 114.554 -0.603 0.000 2.821 345 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 345 T C 2.037 176.661 174.700 -0.127 0.000 1.046 345 T CA 1.693 63.598 62.100 -0.325 0.000 1.139 345 T CB -0.225 68.493 68.868 -0.251 0.000 0.871 345 T HN 0.643 nan 8.240 nan 0.000 0.454 346 Q N 0.285 119.928 119.800 -0.262 0.000 2.046 346 Q HA 0.035 4.375 4.340 -0.000 0.000 0.200 346 Q C 2.349 178.261 176.000 -0.147 0.000 0.975 346 Q CA 1.140 56.822 55.803 -0.202 0.000 0.836 346 Q CB -0.347 28.180 28.738 -0.351 0.000 0.896 346 Q HN 0.487 nan 8.270 nan 0.000 0.428 347 I N 1.136 121.618 120.570 -0.146 0.000 2.163 347 I HA -0.301 3.869 4.170 -0.000 0.000 0.243 347 I C 2.596 178.596 176.117 -0.195 0.000 1.085 347 I CA 1.440 62.679 61.300 -0.102 0.000 1.347 347 I CB -0.403 37.636 38.000 0.065 0.000 1.044 347 I HN 0.238 nan 8.210 nan 0.000 0.408 348 S N -0.735 114.855 115.700 -0.185 0.000 2.399 348 S HA -0.209 4.261 4.470 -0.000 0.000 0.231 348 S C 2.102 176.568 174.600 -0.223 0.000 1.022 348 S CA 1.520 59.564 58.200 -0.260 0.000 0.983 348 S CB -0.576 62.642 63.200 0.030 0.000 0.803 348 S HN 0.425 nan 8.310 nan 0.000 0.480 349 S N 1.868 117.433 115.700 -0.226 0.000 2.368 349 S HA 0.087 4.557 4.470 -0.000 0.000 0.224 349 S C 2.161 176.481 174.600 -0.467 0.000 1.029 349 S CA 1.061 58.985 58.200 -0.460 0.000 0.988 349 S CB -0.890 62.167 63.200 -0.238 0.000 0.838 349 S HN 0.769 nan 8.310 nan 0.000 0.462 350 A N 1.718 124.263 122.820 -0.457 0.000 1.933 350 A HA -0.034 4.286 4.320 -0.000 0.000 0.218 350 A C 2.207 179.513 177.584 -0.464 0.000 1.175 350 A CA 1.626 53.296 52.037 -0.612 0.000 0.628 350 A CB -0.553 18.241 19.000 -0.344 0.000 0.814 350 A HN 0.534 nan 8.150 nan 0.000 0.444 351 M N -0.599 118.687 119.600 -0.524 0.000 2.200 351 M HA -0.081 4.399 4.480 -0.000 0.000 0.265 351 M C 1.984 177.949 176.300 -0.558 0.000 1.066 351 M CA 1.654 56.492 55.300 -0.771 0.000 1.127 351 M CB -1.310 30.294 32.600 -1.658 0.000 1.379 351 M HN 0.739 nan 8.290 nan 0.000 0.420 352 E N -0.428 119.567 120.200 -0.342 0.000 2.077 352 E HA -0.255 4.095 4.350 -0.000 0.000 0.193 352 E C 2.089 178.640 176.600 -0.081 0.000 0.989 352 E CA 1.240 57.574 56.400 -0.110 0.000 0.800 352 E CB -0.279 29.366 29.700 -0.093 0.000 0.746 352 E HN 0.481 nan 8.360 nan 0.000 0.452 353 Y N 0.624 120.761 120.300 -0.272 0.000 2.145 353 Y HA -0.203 4.347 4.550 -0.000 0.000 0.286 353 Y C 1.990 177.828 175.900 -0.104 0.000 1.145 353 Y CA 1.418 59.406 58.100 -0.186 0.000 1.148 353 Y CB -0.383 37.871 38.460 -0.343 0.000 0.981 353 Y HN 0.118 nan 8.280 nan 0.000 0.507 354 L N 1.115 122.252 121.223 -0.144 0.000 2.079 354 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 354 L C 2.514 179.341 176.870 -0.073 0.000 1.081 354 L CA 2.207 56.982 54.840 -0.109 0.000 0.752 354 L CB -1.124 40.894 42.059 -0.069 0.000 0.896 354 L HN 0.478 nan 8.230 nan 0.000 0.433 355 E N -0.580 119.571 120.200 -0.083 0.000 2.051 355 E HA -0.288 4.062 4.350 -0.000 0.000 0.192 355 E C 2.300 178.872 176.600 -0.047 0.000 0.991 355 E CA 1.386 57.785 56.400 -0.002 0.000 0.799 355 E CB -0.107 29.644 29.700 0.085 0.000 0.748 355 E HN 0.370 nan 8.360 nan 0.000 0.449 356 K N 0.421 120.765 120.400 -0.092 0.000 2.032 356 K HA -0.166 4.154 4.320 -0.000 0.000 0.209 356 K C 1.635 178.144 176.600 -0.153 0.000 1.048 356 K CA 1.414 57.637 56.287 -0.106 0.000 0.927 356 K CB 0.048 32.481 32.500 -0.111 0.000 0.712 356 K HN -0.016 nan 8.250 nan 0.000 0.441 357 K N 1.007 121.270 120.400 -0.230 0.000 2.551 357 K HA -0.015 4.305 4.320 -0.000 0.000 0.192 357 K C 0.146 176.563 176.600 -0.305 0.000 1.027 357 K CA 0.215 56.376 56.287 -0.211 0.000 1.059 357 K CB -0.196 32.251 32.500 -0.088 0.000 0.831 357 K HN 0.298 nan 8.250 nan 0.000 0.508 358 N N 0.126 118.702 118.700 -0.207 0.000 2.741 358 N HA -0.192 4.548 4.740 -0.000 0.000 0.251 358 N C -0.570 174.775 175.510 -0.275 0.000 1.112 358 N CA 0.825 53.745 53.050 -0.216 0.000 0.750 358 N CB -1.619 36.720 38.487 -0.247 0.000 1.119 358 N HN 0.156 nan 8.380 nan 0.000 0.561 359 F N 0.607 120.507 119.950 -0.082 0.000 2.371 359 F HA 0.527 5.054 4.527 -0.000 0.000 0.329 359 F C 1.334 177.122 175.800 -0.019 0.000 1.107 359 F CA -0.440 57.522 58.000 -0.064 0.000 1.137 359 F CB 0.968 39.910 39.000 -0.097 0.000 1.214 359 F HN -0.156 nan 8.300 nan 0.000 0.536 360 I N 2.501 123.204 120.570 0.222 0.000 2.406 360 I HA 0.135 4.305 4.170 -0.000 0.000 0.290 360 I C 0.769 176.988 176.117 0.169 0.000 0.999 360 I CA -0.574 60.840 61.300 0.190 0.000 1.124 360 I CB 1.676 39.784 38.000 0.179 0.000 1.289 360 I HN 0.712 nan 8.210 nan 0.000 0.441 361 H N 6.610 125.741 119.070 0.102 0.000 2.307 361 H HA 0.050 4.606 4.556 -0.000 0.000 0.303 361 H C 1.240 176.618 175.328 0.082 0.000 1.073 361 H CA 1.922 58.001 56.048 0.052 0.000 1.338 361 H CB 0.470 30.245 29.762 0.022 0.000 1.389 361 H HN 0.637 nan 8.280 nan 0.000 0.503 362 R N -0.924 119.821 120.500 0.408 0.000 3.749 362 R HA -0.177 4.163 4.340 -0.000 0.000 0.476 362 R C -0.500 176.048 176.300 0.413 0.000 0.814 362 R CA 1.365 57.702 56.100 0.395 0.000 1.494 362 R CB -1.257 29.123 30.300 0.133 0.000 2.164 362 R HN 0.359 nan 8.270 nan 0.000 0.473 363 D N 0.141 120.853 120.400 0.520 0.000 3.078 363 D HA 0.139 4.779 4.640 -0.000 0.000 0.363 363 D C -1.264 175.102 176.300 0.109 0.000 1.391 363 D CA -0.369 53.822 54.000 0.318 0.000 0.754 363 D CB 0.335 41.287 40.800 0.253 0.000 1.238 363 D HN 0.028 nan 8.370 nan 0.000 0.500 364 L N 1.656 122.831 121.223 -0.080 0.000 2.418 364 L HA 0.678 5.018 4.340 -0.000 0.000 0.274 364 L C -0.444 176.388 176.870 -0.062 0.000 1.135 364 L CA 0.280 54.926 54.840 -0.322 0.000 0.870 364 L CB 0.400 42.353 42.059 -0.177 0.000 1.154 364 L HN 0.250 nan 8.230 nan 0.000 0.462 365 A N 3.858 126.610 122.820 -0.113 0.000 2.567 365 A HA 0.664 4.984 4.320 -0.000 0.000 0.291 365 A C 0.449 178.029 177.584 -0.006 0.000 1.048 365 A CA -0.149 51.837 52.037 -0.084 0.000 0.661 365 A CB 0.142 18.783 19.000 -0.598 0.000 1.288 365 A HN 1.032 nan 8.150 nan 0.000 0.424 366 A N 0.614 123.502 122.820 0.113 0.000 1.940 366 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 366 A C 1.888 179.533 177.584 0.103 0.000 1.176 366 A CA 2.087 54.194 52.037 0.118 0.000 0.631 366 A CB -0.646 18.462 19.000 0.181 0.000 0.814 366 A HN 1.143 nan 8.150 nan 0.000 0.446 367 R N -0.970 119.576 120.500 0.077 0.000 2.285 367 R HA 0.017 4.357 4.340 -0.000 0.000 0.213 367 R C 0.642 177.066 176.300 0.208 0.000 1.068 367 R CA 1.414 57.600 56.100 0.144 0.000 1.004 367 R CB -0.385 29.967 30.300 0.087 0.000 0.873 367 R HN 0.312 nan 8.270 nan 0.000 0.467 368 N N -0.044 118.661 118.700 0.008 0.000 2.230 368 N HA 0.117 4.857 4.740 -0.000 0.000 0.202 368 N C -0.829 174.493 175.510 -0.313 0.000 1.119 368 N CA -0.059 52.820 53.050 -0.284 0.000 0.851 368 N CB 0.551 38.890 38.487 -0.246 0.000 0.990 368 N HN 0.155 nan 8.380 nan 0.000 0.497 369 C N 0.851 120.121 119.300 -0.050 0.000 2.454 369 C HA 0.577 5.037 4.460 -0.000 0.000 0.336 369 C C -0.172 174.865 174.990 0.078 0.000 1.189 369 C CA -0.886 58.116 59.018 -0.026 0.000 1.877 369 C CB 1.420 29.151 27.740 -0.013 0.000 2.348 369 C HN 0.098 nan 8.230 nan 0.000 0.508 370 L N 2.090 123.333 121.223 0.033 0.000 2.333 370 L HA 0.748 5.088 4.340 -0.000 0.000 0.269 370 L C -0.244 176.598 176.870 -0.046 0.000 1.010 370 L CA -0.447 54.407 54.840 0.024 0.000 0.818 370 L CB 1.692 43.748 42.059 -0.004 0.000 1.306 370 L HN 0.431 nan 8.230 nan 0.000 0.430 371 V N 0.837 120.701 119.914 -0.084 0.000 2.540 371 V HA 0.861 4.981 4.120 -0.000 0.000 0.302 371 V C 0.454 176.520 176.094 -0.047 0.000 1.035 371 V CA -0.479 61.731 62.300 -0.150 0.000 0.873 371 V CB 1.470 33.003 31.823 -0.483 0.000 0.992 371 V HN 0.930 nan 8.190 nan 0.000 0.428 372 G N 2.796 111.599 108.800 0.006 0.000 2.990 372 G HA2 0.569 4.529 3.960 -0.000 0.000 0.208 372 G HA3 0.569 4.529 3.960 -0.000 0.000 0.208 372 G C -0.545 174.482 174.900 0.212 0.000 1.334 372 G CA -0.648 44.489 45.100 0.061 0.000 1.024 372 G HN 0.639 nan 8.290 nan 0.000 0.574 373 E N 0.700 120.991 120.200 0.152 0.000 2.383 373 E HA 0.139 4.489 4.350 -0.000 0.000 0.264 373 E C -0.383 176.273 176.600 0.094 0.000 1.050 373 E CA -0.238 56.282 56.400 0.200 0.000 0.896 373 E CB 0.441 30.209 29.700 0.113 0.000 0.982 373 E HN 0.379 nan 8.360 nan 0.000 0.424 374 N N 2.007 120.703 118.700 -0.007 0.000 2.758 374 N HA -0.208 4.532 4.740 -0.000 0.000 0.248 374 N C -1.017 174.491 175.510 -0.003 0.000 1.076 374 N CA 1.234 54.213 53.050 -0.118 0.000 0.696 374 N CB -1.972 36.519 38.487 0.008 0.000 0.979 374 N HN 0.765 nan 8.380 nan 0.000 0.550 375 H N -2.450 116.714 119.070 0.155 0.000 2.713 375 H HA -0.193 4.363 4.556 -0.000 0.000 0.311 375 H C 0.502 175.895 175.328 0.109 0.000 1.175 375 H CA 0.620 56.757 56.048 0.148 0.000 1.143 375 H CB -1.030 28.910 29.762 0.297 0.000 1.434 375 H HN 0.411 nan 8.280 nan 0.000 0.418 376 L N 1.446 122.746 121.223 0.129 0.000 2.290 376 L HA 0.441 4.781 4.340 -0.000 0.000 0.284 376 L C -0.045 176.792 176.870 -0.055 0.000 1.078 376 L CA -0.557 54.302 54.840 0.031 0.000 0.815 376 L CB 0.716 42.801 42.059 0.043 0.000 1.162 376 L HN 0.060 nan 8.230 nan 0.000 0.435 377 V N 5.225 125.060 119.914 -0.132 0.000 2.604 377 V HA 0.487 4.607 4.120 -0.000 0.000 0.305 377 V C -0.522 175.508 176.094 -0.107 0.000 1.043 377 V CA -0.847 61.380 62.300 -0.123 0.000 0.888 377 V CB 2.157 33.890 31.823 -0.150 0.000 0.995 377 V HN 0.710 nan 8.190 nan 0.000 0.429 378 K N 2.540 122.891 120.400 -0.082 0.000 2.427 378 K HA 0.688 5.008 4.320 -0.000 0.000 0.252 378 K C -1.221 175.328 176.600 -0.084 0.000 0.931 378 K CA -0.757 55.485 56.287 -0.075 0.000 0.793 378 K CB 2.704 35.167 32.500 -0.063 0.000 1.211 378 K HN 0.414 nan 8.250 nan 0.000 0.426 379 V N 2.206 122.061 119.914 -0.097 0.000 2.649 379 V HA 0.543 4.663 4.120 -0.000 0.000 0.292 379 V C 0.092 176.114 176.094 -0.120 0.000 1.055 379 V CA 0.059 62.295 62.300 -0.106 0.000 1.023 379 V CB 1.159 32.919 31.823 -0.103 0.000 0.992 379 V HN 0.992 nan 8.190 nan 0.000 0.480 380 A N 3.360 126.071 122.820 -0.182 0.000 2.524 380 A HA 0.803 5.122 4.320 -0.000 0.000 0.289 380 A C -1.262 176.111 177.584 -0.352 0.000 1.248 380 A CA -0.454 51.395 52.037 -0.314 0.000 0.712 380 A CB 1.961 20.658 19.000 -0.505 0.000 1.312 380 A HN 0.660 nan 8.150 nan 0.000 0.441 381 D N -0.336 119.775 120.400 -0.482 0.000 2.375 381 D HA 0.355 4.995 4.640 -0.000 0.000 0.241 381 D C -0.890 175.270 176.300 -0.233 0.000 1.361 381 D CA -0.207 53.569 54.000 -0.374 0.000 0.995 381 D CB 0.444 41.011 40.800 -0.389 0.000 1.312 381 D HN 0.362 nan 8.370 nan 0.000 0.576 382 F N 1.268 121.215 119.950 -0.005 0.000 2.797 382 F HA 0.202 4.729 4.527 -0.000 0.000 0.302 382 F C 1.991 177.779 175.800 -0.020 0.000 1.130 382 F CA -0.053 57.949 58.000 0.002 0.000 1.387 382 F CB 0.571 39.635 39.000 0.107 0.000 1.107 382 F HN 0.591 nan 8.300 nan 0.000 0.577 383 G N 1.814 110.654 108.800 0.067 0.000 2.338 383 G HA2 -0.298 3.661 3.960 -0.000 0.000 0.296 383 G HA3 -0.298 3.661 3.960 -0.000 0.000 0.296 383 G C 0.700 175.563 174.900 -0.061 0.000 1.040 383 G CA 0.180 45.265 45.100 -0.025 0.000 1.004 383 G HN 0.483 nan 8.290 nan 0.000 0.509 384 L N 0.484 121.659 121.223 -0.081 0.000 2.217 384 L HA 0.037 4.377 4.340 -0.000 0.000 0.211 384 L C 2.478 178.967 176.870 -0.635 0.000 1.107 384 L CA 0.847 55.567 54.840 -0.199 0.000 0.783 384 L CB -0.722 41.325 42.059 -0.020 0.000 0.919 384 L HN 0.689 nan 8.230 nan 0.000 0.442 393 Y N 3.348 123.714 120.300 0.111 0.000 2.330 393 Y HA 0.648 5.197 4.550 -0.000 0.000 0.336 393 Y C 0.750 176.726 175.900 0.127 0.000 1.036 393 Y CA -0.676 57.495 58.100 0.119 0.000 1.125 393 Y CB 1.346 39.842 38.460 0.059 0.000 1.194 393 Y HN 0.241 nan 8.280 nan 0.000 0.469 394 T N -1.121 113.611 114.554 0.297 0.000 2.907 394 T HA 0.802 5.152 4.350 -0.000 0.000 0.290 394 T C -0.437 174.424 174.700 0.270 0.000 1.066 394 T CA -1.290 60.949 62.100 0.233 0.000 1.012 394 T CB 1.558 70.535 68.868 0.181 0.000 1.184 394 T HN 0.742 nan 8.240 nan 0.000 0.522 395 A N 2.100 125.042 122.820 0.203 0.000 2.457 395 A HA 0.385 4.705 4.320 -0.000 0.000 0.298 395 A C 0.023 177.737 177.584 0.217 0.000 1.288 395 A CA -0.216 51.942 52.037 0.202 0.000 0.956 395 A CB -0.844 18.226 19.000 0.117 0.000 1.135 395 A HN 0.909 nan 8.150 nan 0.000 0.535 396 H N 2.470 121.668 119.070 0.213 0.000 2.970 396 H HA 0.466 5.022 4.556 -0.000 0.000 0.315 396 H C 0.083 175.434 175.328 0.038 0.000 0.992 396 H CA 0.429 56.521 56.048 0.073 0.000 1.363 396 H CB 0.944 30.706 29.762 -0.000 0.000 1.532 396 H HN 1.482 nan 8.280 nan 0.000 0.514 397 A N 3.215 125.869 122.820 -0.277 0.000 3.243 397 A HA -0.108 4.211 4.320 -0.000 0.000 0.260 397 A C 1.715 179.343 177.584 0.074 0.000 1.365 397 A CA 1.235 53.196 52.037 -0.126 0.000 0.771 397 A CB -2.121 16.829 19.000 -0.083 0.000 1.025 397 A HN 1.854 nan 8.150 nan 0.000 0.527 398 G N -1.865 106.965 108.800 0.050 0.000 2.494 398 G HA2 0.035 3.995 3.960 -0.000 0.000 0.252 398 G HA3 0.035 3.995 3.960 -0.000 0.000 0.252 398 G C 1.331 176.316 174.900 0.142 0.000 1.025 398 G CA 1.897 47.045 45.100 0.079 0.000 0.638 398 G HN 2.605 nan 8.290 nan 0.000 0.544 399 A N -0.387 122.596 122.820 0.273 0.000 2.274 399 A HA 0.761 5.081 4.320 -0.000 0.000 0.297 399 A C 0.367 178.138 177.584 0.311 0.000 1.191 399 A CA 0.010 52.201 52.037 0.257 0.000 0.889 399 A CB 0.621 19.785 19.000 0.274 0.000 1.294 399 A HN 0.312 nan 8.150 nan 0.000 0.506 400 K N 0.102 120.560 120.400 0.096 0.000 2.339 400 K HA 0.528 4.848 4.320 -0.000 0.000 0.264 400 K C -1.969 174.727 176.600 0.160 0.000 0.986 400 K CA 0.153 56.560 56.287 0.200 0.000 0.866 400 K CB 1.100 33.656 32.500 0.093 0.000 1.103 400 K HN 0.460 nan 8.250 nan 0.000 0.441 401 F N 3.219 123.360 119.950 0.319 0.000 2.532 401 F HA 0.316 4.843 4.527 -0.000 0.000 0.321 401 F C -1.958 173.946 175.800 0.174 0.000 1.089 401 F CA -2.720 55.469 58.000 0.315 0.000 0.926 401 F CB 1.687 40.838 39.000 0.252 0.000 1.168 401 F HN 0.326 nan 8.300 nan 0.000 0.459 402 P HA 0.092 nan 4.420 nan 0.000 0.252 402 P C 0.991 178.440 177.300 0.247 0.000 1.727 402 P CA 0.031 63.073 63.100 -0.096 0.000 1.134 402 P CB 0.028 31.375 31.700 -0.587 0.000 1.876 403 I N 2.516 123.203 120.570 0.194 0.000 2.113 403 I HA -0.284 3.886 4.170 -0.000 0.000 0.242 403 I C 1.930 178.113 176.117 0.110 0.000 1.057 403 I CA 1.868 63.226 61.300 0.096 0.000 1.314 403 I CB -1.249 36.772 38.000 0.034 0.000 1.022 403 I HN 0.320 nan 8.210 nan 0.000 0.408 404 K N -1.155 119.349 120.400 0.174 0.000 2.519 404 K HA -0.160 4.160 4.320 -0.000 0.000 0.196 404 K C 1.683 178.336 176.600 0.088 0.000 1.041 404 K CA 0.797 57.117 56.287 0.055 0.000 0.954 404 K CB -0.023 32.437 32.500 -0.068 0.000 0.774 404 K HN 0.490 nan 8.250 nan 0.000 0.480 405 W N 0.898 122.294 121.300 0.160 0.000 3.008 405 W HA 0.114 4.774 4.660 -0.000 0.000 0.355 405 W C -0.133 176.556 176.519 0.284 0.000 1.095 405 W CA -0.215 57.284 57.345 0.257 0.000 1.738 405 W CB 0.646 30.212 29.460 0.178 0.000 1.091 405 W HN -0.208 nan 8.180 nan 0.000 0.574 406 T N 1.780 116.514 114.554 0.301 0.000 2.780 406 T HA 0.464 4.814 4.350 -0.000 0.000 0.294 406 T C 0.481 174.910 174.700 -0.451 0.000 0.949 406 T CA -0.226 61.886 62.100 0.020 0.000 1.074 406 T CB 1.827 70.683 68.868 -0.020 0.000 0.910 406 T HN -0.003 nan 8.240 nan 0.000 0.501 407 A N 5.533 127.929 122.820 -0.708 0.000 2.466 407 A HA 0.353 4.673 4.320 -0.000 0.000 0.238 407 A C -1.093 175.905 177.584 -0.978 0.000 1.074 407 A CA -1.179 50.045 52.037 -1.355 0.000 0.774 407 A CB -0.166 18.387 19.000 -0.744 0.000 1.015 407 A HN 0.521 nan 8.150 nan 0.000 0.498 408 P HA -0.249 nan 4.420 nan 0.000 0.215 408 P C 1.383 178.454 177.300 -0.383 0.000 1.163 408 P CA 1.850 64.517 63.100 -0.720 0.000 0.894 408 P CB 0.020 30.871 31.700 -1.416 0.000 0.791 409 E N -0.393 119.539 120.200 -0.448 0.000 2.204 409 E HA -0.124 4.226 4.350 -0.000 0.000 0.195 409 E C 1.564 178.062 176.600 -0.169 0.000 0.990 409 E CA 1.499 57.810 56.400 -0.148 0.000 0.821 409 E CB -1.083 28.501 29.700 -0.193 0.000 0.750 409 E HN 0.198 nan 8.360 nan 0.000 0.477 410 S N 0.996 116.447 115.700 -0.415 0.000 2.395 410 S HA 0.077 4.547 4.470 -0.000 0.000 0.225 410 S C 2.111 176.444 174.600 -0.446 0.000 1.027 410 S CA 0.496 58.329 58.200 -0.611 0.000 0.965 410 S CB -0.137 62.452 63.200 -1.020 0.000 0.812 410 S HN 0.179 nan 8.310 nan 0.000 0.482 411 L N 1.011 121.983 121.223 -0.418 0.000 2.072 411 L HA -0.045 4.295 4.340 -0.000 0.000 0.205 411 L C 2.768 179.460 176.870 -0.297 0.000 1.079 411 L CA 1.206 55.765 54.840 -0.467 0.000 0.752 411 L CB -0.608 41.223 42.059 -0.380 0.000 0.906 411 L HN 0.324 nan 8.230 nan 0.000 0.436 412 A N -0.480 122.136 122.820 -0.340 0.000 1.840 412 A HA -0.148 4.171 4.320 -0.000 0.000 0.214 412 A C 1.390 178.596 177.584 -0.629 0.000 1.198 412 A CA 1.294 52.980 52.037 -0.586 0.000 0.608 412 A CB -0.595 17.957 19.000 -0.746 0.000 0.839 412 A HN 0.456 nan 8.150 nan 0.000 0.443 413 Y N -0.526 119.716 120.300 -0.097 0.000 2.681 413 Y HA 0.279 4.829 4.550 -0.000 0.000 0.267 413 Y C 0.509 176.394 175.900 -0.026 0.000 1.166 413 Y CA -0.780 57.287 58.100 -0.055 0.000 1.209 413 Y CB -0.277 38.156 38.460 -0.045 0.000 1.161 413 Y HN 0.330 nan 8.280 nan 0.000 0.534 414 N N 1.089 119.826 118.700 0.063 0.000 2.696 414 N HA -0.242 4.498 4.740 -0.000 0.000 0.249 414 N C -0.687 174.982 175.510 0.265 0.000 1.090 414 N CA 0.888 54.040 53.050 0.170 0.000 0.716 414 N CB -0.773 37.829 38.487 0.192 0.000 1.020 414 N HN 0.515 nan 8.380 nan 0.000 0.548 415 K N 0.425 120.877 120.400 0.088 0.000 2.267 415 K HA 0.282 4.602 4.320 -0.000 0.000 0.282 415 K C -0.322 176.258 176.600 -0.033 0.000 1.078 415 K CA -0.081 56.260 56.287 0.090 0.000 0.903 415 K CB 0.387 32.898 32.500 0.018 0.000 1.111 415 K HN -0.035 nan 8.250 nan 0.000 0.475 416 F N 1.302 121.292 119.950 0.067 0.000 2.436 416 F HA 0.309 4.836 4.527 -0.000 0.000 0.340 416 F C 0.776 176.623 175.800 0.078 0.000 1.113 416 F CA -0.315 57.738 58.000 0.088 0.000 1.022 416 F CB 1.776 40.853 39.000 0.128 0.000 1.128 416 F HN 0.498 nan 8.300 nan 0.000 0.466 417 S N 3.104 118.931 115.700 0.211 0.000 2.688 417 S HA 0.421 4.891 4.470 -0.000 0.000 0.275 417 S C 0.240 174.954 174.600 0.190 0.000 1.175 417 S CA -0.845 57.453 58.200 0.163 0.000 0.818 417 S CB 1.142 64.395 63.200 0.088 0.000 1.157 417 S HN 0.573 nan 8.310 nan 0.000 0.482 418 I N 0.916 121.590 120.570 0.173 0.000 2.614 418 I HA -0.044 4.126 4.170 -0.000 0.000 0.258 418 I C 1.447 177.705 176.117 0.235 0.000 1.189 418 I CA 1.333 62.774 61.300 0.235 0.000 1.462 418 I CB -0.607 37.516 38.000 0.204 0.000 1.092 418 I HN 0.588 nan 8.210 nan 0.000 0.442 419 K N 0.662 121.145 120.400 0.137 0.000 2.217 419 K HA -0.023 4.297 4.320 -0.000 0.000 0.202 419 K C 2.134 178.820 176.600 0.143 0.000 1.051 419 K CA 1.328 57.669 56.287 0.091 0.000 0.952 419 K CB -0.362 32.164 32.500 0.043 0.000 0.736 419 K HN 0.482 nan 8.250 nan 0.000 0.453 420 S N 0.690 116.475 115.700 0.142 0.000 2.461 420 S HA -0.064 4.406 4.470 -0.000 0.000 0.228 420 S C 1.394 176.177 174.600 0.306 0.000 1.005 420 S CA 0.755 59.038 58.200 0.139 0.000 0.942 420 S CB 0.023 63.204 63.200 -0.032 0.000 0.776 420 S HN 0.088 nan 8.310 nan 0.000 0.514 421 D N 1.759 122.371 120.400 0.354 0.000 2.123 421 D HA 0.023 4.663 4.640 -0.000 0.000 0.200 421 D C 2.108 178.746 176.300 0.564 0.000 0.976 421 D CA 0.791 55.073 54.000 0.470 0.000 0.831 421 D CB -0.446 40.651 40.800 0.496 0.000 0.974 421 D HN 0.294 nan 8.370 nan 0.000 0.469 422 V N 1.120 121.238 119.914 0.339 0.000 2.332 422 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 422 V C 2.189 178.438 176.094 0.258 0.000 1.055 422 V CA 1.375 63.666 62.300 -0.014 0.000 1.038 422 V CB -0.467 31.187 31.823 -0.281 0.000 0.651 422 V HN 0.406 nan 8.190 nan 0.000 0.450 423 W N 1.132 122.533 121.300 0.167 0.000 2.355 423 W HA -0.210 4.450 4.660 -0.000 0.000 0.309 423 W C 2.433 179.172 176.519 0.368 0.000 1.206 423 W CA 2.246 59.748 57.345 0.261 0.000 1.284 423 W CB -0.459 29.109 29.460 0.181 0.000 1.145 423 W HN 0.296 nan 8.180 nan 0.000 0.502 424 A N 0.033 123.264 122.820 0.685 0.000 1.969 424 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 424 A C 1.857 179.744 177.584 0.506 0.000 1.169 424 A CA 1.444 53.860 52.037 0.632 0.000 0.635 424 A CB -1.489 17.845 19.000 0.555 0.000 0.810 424 A HN 0.351 nan 8.150 nan 0.000 0.445 425 F N 1.320 121.470 119.950 0.333 0.000 2.171 425 F HA -0.016 4.511 4.527 -0.000 0.000 0.300 425 F C 2.227 178.116 175.800 0.149 0.000 1.090 425 F CA 1.211 59.372 58.000 0.267 0.000 1.293 425 F CB -0.702 38.525 39.000 0.378 0.000 1.013 425 F HN 0.195 nan 8.300 nan 0.000 0.486 426 G N -0.047 108.731 108.800 -0.036 0.000 2.418 426 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.217 426 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.217 426 G C 1.719 176.614 174.900 -0.007 0.000 1.158 426 G CA 1.252 46.111 45.100 -0.401 0.000 0.771 426 G HN 0.336 nan 8.290 nan 0.000 0.545 427 V N 0.691 120.791 119.914 0.309 0.000 2.515 427 V HA -0.089 4.031 4.120 -0.000 0.000 0.250 427 V C 2.619 178.836 176.094 0.206 0.000 1.058 427 V CA 1.412 63.849 62.300 0.228 0.000 1.064 427 V CB -0.371 31.407 31.823 -0.076 0.000 0.675 427 V HN 0.346 nan 8.190 nan 0.000 0.461 428 L N -0.327 121.014 121.223 0.196 0.000 2.093 428 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 428 L C 2.134 178.977 176.870 -0.045 0.000 1.085 428 L CA 1.731 56.662 54.840 0.152 0.000 0.755 428 L CB -0.568 41.554 42.059 0.105 0.000 0.904 428 L HN 0.189 nan 8.230 nan 0.000 0.435 429 L N -2.083 118.989 121.223 -0.253 0.000 2.083 429 L HA -0.242 4.098 4.340 -0.000 0.000 0.209 429 L C 2.348 179.187 176.870 -0.053 0.000 1.083 429 L CA 1.587 56.273 54.840 -0.256 0.000 0.752 429 L CB -0.532 41.317 42.059 -0.350 0.000 0.899 429 L HN 0.508 nan 8.230 nan 0.000 0.433 430 W N 1.133 122.371 121.300 -0.103 0.000 2.388 430 W HA -0.159 4.501 4.660 -0.000 0.000 0.294 430 W C 2.401 178.894 176.519 -0.044 0.000 1.212 430 W CA 1.356 58.683 57.345 -0.030 0.000 1.271 430 W CB 0.108 29.599 29.460 0.051 0.000 1.126 430 W HN 0.085 nan 8.180 nan 0.000 0.535 431 E N 0.162 120.521 120.200 0.265 0.000 2.051 431 E HA -0.262 4.088 4.350 -0.000 0.000 0.192 431 E C 2.096 178.661 176.600 -0.059 0.000 0.991 431 E CA 1.925 58.432 56.400 0.177 0.000 0.799 431 E CB -0.558 29.311 29.700 0.282 0.000 0.748 431 E HN 0.347 nan 8.360 nan 0.000 0.449 432 I N 1.190 121.703 120.570 -0.094 0.000 2.226 432 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 432 I C 2.555 178.448 176.117 -0.373 0.000 1.100 432 I CA 0.967 62.143 61.300 -0.207 0.000 1.374 432 I CB -0.333 37.562 38.000 -0.176 0.000 1.057 432 I HN 0.073 nan 8.210 nan 0.000 0.413 433 A N 0.398 123.018 122.820 -0.332 0.000 2.019 433 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 433 A C 2.165 179.498 177.584 -0.418 0.000 1.164 433 A CA 2.119 53.937 52.037 -0.365 0.000 0.644 433 A CB -0.924 17.895 19.000 -0.301 0.000 0.805 433 A HN 0.541 nan 8.150 nan 0.000 0.449 434 T N -6.640 107.631 114.554 -0.472 0.000 3.145 434 T HA 0.259 4.609 4.350 -0.000 0.000 0.255 434 T C 0.297 174.952 174.700 -0.074 0.000 1.039 434 T CA 0.109 61.992 62.100 -0.361 0.000 0.928 434 T CB -0.712 67.737 68.868 -0.697 0.000 1.029 434 T HN 0.502 nan 8.240 nan 0.000 0.554 435 Y N 0.979 121.190 120.300 -0.149 0.000 3.825 435 Y HA -0.160 4.390 4.550 -0.000 0.000 0.221 435 Y C 1.458 177.334 175.900 -0.040 0.000 1.195 435 Y CA 1.019 59.066 58.100 -0.089 0.000 1.699 435 Y CB -1.920 36.482 38.460 -0.097 0.000 1.531 435 Y HN 0.745 nan 8.280 nan 0.000 0.640 436 G N -1.355 107.478 108.800 0.055 0.000 2.143 436 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.175 436 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.175 436 G C 0.175 175.170 174.900 0.158 0.000 1.004 436 G CA -0.175 45.000 45.100 0.124 0.000 0.671 436 G HN 0.311 nan 8.290 nan 0.000 0.512 437 M N 1.472 121.149 119.600 0.128 0.000 2.243 437 M HA 0.333 4.813 4.480 -0.000 0.000 0.341 437 M C 0.890 177.416 176.300 0.376 0.000 1.130 437 M CA 0.215 55.642 55.300 0.211 0.000 1.162 437 M CB 0.728 33.423 32.600 0.157 0.000 1.497 437 M HN 0.170 nan 8.290 nan 0.000 0.456 438 S N 3.146 119.028 115.700 0.303 0.000 2.562 438 S HA 0.243 4.713 4.470 -0.000 0.000 0.281 438 S C -2.230 172.443 174.600 0.121 0.000 1.333 438 S CA -1.038 57.307 58.200 0.242 0.000 1.052 438 S CB 0.073 63.385 63.200 0.187 0.000 0.884 438 S HN 0.380 nan 8.310 nan 0.000 0.506 439 P HA 0.159 nan 4.420 nan 0.000 0.272 439 P C -0.749 176.280 177.300 -0.451 0.000 1.223 439 P CA -0.279 62.372 63.100 -0.749 0.000 0.784 439 P CB -0.071 31.063 31.700 -0.944 0.000 0.923 440 Y N -0.832 119.098 120.300 -0.618 0.000 2.981 440 Y HA -0.184 4.366 4.550 -0.000 0.000 0.204 440 Y C -1.428 174.379 175.900 -0.154 0.000 1.265 440 Y CA -0.455 57.458 58.100 -0.313 0.000 0.941 440 Y CB -2.227 36.082 38.460 -0.252 0.000 1.254 440 Y HN 0.373 nan 8.280 nan 0.000 0.469 441 P HA 0.096 nan 4.420 nan 0.000 0.262 441 P C 1.240 178.579 177.300 0.064 0.000 1.182 441 P CA 1.742 64.881 63.100 0.066 0.000 0.761 441 P CB 1.350 33.123 31.700 0.121 0.000 0.795 442 G N 3.325 112.158 108.800 0.055 0.000 2.284 442 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.247 442 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.247 442 G C 0.253 175.163 174.900 0.016 0.000 1.012 442 G CA -0.065 45.057 45.100 0.037 0.000 0.618 442 G HN 0.545 nan 8.290 nan 0.000 0.521 443 I N 3.439 124.017 120.570 0.013 0.000 2.441 443 I HA 0.242 4.411 4.170 -0.000 0.000 0.287 443 I C 0.269 176.367 176.117 -0.033 0.000 1.049 443 I CA -0.545 60.737 61.300 -0.030 0.000 1.381 443 I CB 0.705 38.673 38.000 -0.054 0.000 1.409 443 I HN 0.328 nan 8.210 nan 0.000 0.523 444 D N 6.754 127.129 120.400 -0.042 0.000 2.350 444 D HA 0.050 4.690 4.640 -0.000 0.000 0.249 444 D C 0.951 177.221 176.300 -0.050 0.000 1.119 444 D CA -0.541 53.442 54.000 -0.029 0.000 0.886 444 D CB 1.783 42.571 40.800 -0.021 0.000 1.195 444 D HN 0.244 nan 8.370 nan 0.000 0.437 445 L N 2.738 123.944 121.223 -0.028 0.000 2.064 445 L HA -0.311 4.029 4.340 -0.000 0.000 0.216 445 L C 2.716 179.562 176.870 -0.040 0.000 1.077 445 L CA 2.351 57.169 54.840 -0.036 0.000 0.766 445 L CB -1.524 40.543 42.059 0.013 0.000 0.890 445 L HN 0.646 nan 8.230 nan 0.000 0.435 446 S N -1.723 113.965 115.700 -0.020 0.000 2.465 446 S HA -0.193 4.277 4.470 -0.000 0.000 0.241 446 S C 1.759 176.343 174.600 -0.028 0.000 1.000 446 S CA 0.900 59.091 58.200 -0.014 0.000 0.964 446 S CB -0.295 62.899 63.200 -0.010 0.000 0.763 446 S HN 0.525 nan 8.310 nan 0.000 0.512 447 Q N 0.492 120.256 119.800 -0.061 0.000 2.391 447 Q HA 0.255 4.594 4.340 -0.000 0.000 0.211 447 Q C 2.399 178.328 176.000 -0.117 0.000 0.908 447 Q CA 0.513 56.266 55.803 -0.083 0.000 0.920 447 Q CB -0.591 28.078 28.738 -0.114 0.000 1.056 447 Q HN 0.510 nan 8.270 nan 0.000 0.523 448 V N 1.125 120.939 119.914 -0.166 0.000 2.250 448 V HA -0.338 3.782 4.120 -0.000 0.000 0.253 448 V C 2.097 178.096 176.094 -0.157 0.000 1.065 448 V CA 2.350 64.487 62.300 -0.272 0.000 1.039 448 V CB -0.844 30.763 31.823 -0.360 0.000 0.647 448 V HN 0.293 nan 8.190 nan 0.000 0.446 449 Y N 0.810 121.019 120.300 -0.150 0.000 2.049 449 Y HA -0.307 4.243 4.550 -0.000 0.000 0.277 449 Y C 2.787 178.678 175.900 -0.014 0.000 1.143 449 Y CA 2.484 60.541 58.100 -0.072 0.000 1.115 449 Y CB -0.395 38.023 38.460 -0.068 0.000 0.975 449 Y HN 0.365 nan 8.280 nan 0.000 0.487 450 E N 0.036 120.321 120.200 0.143 0.000 2.070 450 E HA -0.267 4.083 4.350 -0.000 0.000 0.197 450 E C 2.194 178.746 176.600 -0.079 0.000 1.004 450 E CA 1.895 58.321 56.400 0.042 0.000 0.805 450 E CB -0.454 29.270 29.700 0.040 0.000 0.744 450 E HN 0.609 nan 8.360 nan 0.000 0.451 451 L N 0.423 121.588 121.223 -0.096 0.000 2.012 451 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 451 L C 2.656 179.520 176.870 -0.010 0.000 1.073 451 L CA 1.112 55.892 54.840 -0.099 0.000 0.748 451 L CB -0.414 41.516 42.059 -0.214 0.000 0.891 451 L HN 0.303 nan 8.230 nan 0.000 0.431 452 L N -0.519 120.681 121.223 -0.039 0.000 2.017 452 L HA -0.253 4.087 4.340 -0.000 0.000 0.208 452 L C 2.594 179.415 176.870 -0.082 0.000 1.073 452 L CA 1.505 56.377 54.840 0.054 0.000 0.745 452 L CB -0.570 41.533 42.059 0.074 0.000 0.894 452 L HN 0.347 nan 8.230 nan 0.000 0.432 453 E N 0.820 120.808 120.200 -0.354 0.000 2.160 453 E HA -0.228 4.122 4.350 -0.000 0.000 0.195 453 E C 1.286 177.567 176.600 -0.532 0.000 0.991 453 E CA 1.179 57.097 56.400 -0.802 0.000 0.810 453 E CB 0.167 29.546 29.700 -0.534 0.000 0.742 453 E HN 0.378 nan 8.360 nan 0.000 0.466 454 K N 0.589 120.836 120.400 -0.254 0.000 2.596 454 K HA 0.019 4.339 4.320 -0.000 0.000 0.211 454 K C -0.503 176.054 176.600 -0.071 0.000 1.046 454 K CA 0.322 56.519 56.287 -0.150 0.000 1.202 454 K CB 0.449 32.898 32.500 -0.085 0.000 0.925 454 K HN 0.105 nan 8.250 nan 0.000 0.486 455 D N -0.300 120.049 120.400 -0.084 0.000 3.076 455 D HA -0.252 4.388 4.640 -0.000 0.000 0.218 455 D C -0.485 175.856 176.300 0.068 0.000 1.156 455 D CA 1.004 55.004 54.000 0.000 0.000 0.921 455 D CB -1.325 39.464 40.800 -0.019 0.000 1.113 455 D HN 0.397 nan 8.370 nan 0.000 0.418 456 Y N 1.401 121.691 120.300 -0.018 0.000 2.359 456 Y HA 0.350 4.900 4.550 -0.000 0.000 0.330 456 Y C 0.515 176.429 175.900 0.023 0.000 1.143 456 Y CA 0.270 58.372 58.100 0.003 0.000 1.318 456 Y CB 0.565 39.016 38.460 -0.015 0.000 1.234 456 Y HN -0.165 nan 8.280 nan 0.000 0.522 457 R N 5.960 126.045 120.500 -0.692 0.000 2.668 457 R HA 0.309 4.649 4.340 -0.000 0.000 0.272 457 R C -0.931 174.970 176.300 -0.666 0.000 1.019 457 R CA -1.098 54.707 56.100 -0.492 0.000 0.894 457 R CB 1.827 32.039 30.300 -0.147 0.000 1.228 457 R HN 0.868 nan 8.270 nan 0.000 0.460 458 M N 2.313 121.541 119.600 -0.620 0.000 2.245 458 M HA -0.019 4.461 4.480 -0.000 0.000 0.335 458 M C 1.069 177.387 176.300 0.030 0.000 1.155 458 M CA 0.906 55.938 55.300 -0.445 0.000 1.055 458 M CB 0.186 32.259 32.600 -0.878 0.000 1.670 458 M HN 0.424 nan 8.290 nan 0.000 0.447 459 E N 3.010 123.252 120.200 0.070 0.000 2.349 459 E HA 0.219 4.569 4.350 -0.000 0.000 0.262 459 E C -0.412 176.211 176.600 0.039 0.000 1.088 459 E CA -0.858 55.590 56.400 0.079 0.000 0.899 459 E CB 0.770 30.477 29.700 0.012 0.000 1.044 459 E HN 0.565 nan 8.360 nan 0.000 0.420 460 R N 2.276 122.427 120.500 -0.583 0.000 2.480 460 R HA 0.079 4.419 4.340 -0.000 0.000 0.303 460 R C -2.068 174.056 176.300 -0.294 0.000 0.985 460 R CA -0.951 54.614 56.100 -0.892 0.000 1.051 460 R CB 0.005 29.527 30.300 -1.297 0.000 0.935 460 R HN 0.398 nan 8.270 nan 0.000 0.410 461 P HA -0.047 nan 4.420 nan 0.000 0.272 461 P C -1.099 176.094 177.300 -0.178 0.000 1.223 461 P CA -0.206 62.761 63.100 -0.221 0.000 0.784 461 P CB 0.548 31.977 31.700 -0.451 0.000 0.923 462 E N 1.211 121.331 120.200 -0.133 0.000 2.415 462 E HA 0.194 4.544 4.350 -0.000 0.000 0.260 462 E C 0.946 177.498 176.600 -0.080 0.000 1.016 462 E CA 0.756 57.100 56.400 -0.093 0.000 0.924 462 E CB -0.664 28.997 29.700 -0.065 0.000 0.961 462 E HN 0.740 nan 8.360 nan 0.000 0.459 463 G N 3.398 112.158 108.800 -0.067 0.000 2.195 463 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.246 463 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.246 463 G C 0.304 175.175 174.900 -0.048 0.000 0.984 463 G CA 0.005 45.080 45.100 -0.043 0.000 0.633 463 G HN 0.731 nan 8.290 nan 0.000 0.525 464 C N 4.413 123.666 119.300 -0.079 0.000 2.627 464 C HA 0.579 5.038 4.460 -0.000 0.000 0.404 464 C C -0.780 174.190 174.990 -0.033 0.000 1.340 464 C CA -1.640 57.338 59.018 -0.066 0.000 1.758 464 C CB -0.018 27.667 27.740 -0.092 0.000 2.501 464 C HN 0.476 nan 8.230 nan 0.000 0.588 465 P HA 0.059 nan 4.420 nan 0.000 0.266 465 P C 0.525 177.841 177.300 0.027 0.000 1.195 465 P CA 0.544 63.649 63.100 0.009 0.000 0.768 465 P CB 0.568 32.282 31.700 0.024 0.000 0.838 466 E N 1.967 122.180 120.200 0.022 0.000 2.070 466 E HA -0.225 4.125 4.350 -0.000 0.000 0.197 466 E C 1.730 178.356 176.600 0.044 0.000 1.004 466 E CA 1.582 58.013 56.400 0.052 0.000 0.805 466 E CB -0.147 29.569 29.700 0.028 0.000 0.744 466 E HN 0.528 nan 8.360 nan 0.000 0.451 467 K N 0.364 120.764 120.400 0.001 0.000 2.103 467 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 467 K C 2.165 178.714 176.600 -0.085 0.000 1.048 467 K CA 1.144 57.403 56.287 -0.046 0.000 0.930 467 K CB -0.053 32.415 32.500 -0.053 0.000 0.716 467 K HN 0.004 nan 8.250 nan 0.000 0.444 468 V N 0.307 120.199 119.914 -0.036 0.000 2.379 468 V HA -0.237 3.883 4.120 -0.000 0.000 0.245 468 V C 1.985 178.047 176.094 -0.054 0.000 1.044 468 V CA 1.490 63.765 62.300 -0.042 0.000 1.036 468 V CB -0.516 31.342 31.823 0.058 0.000 0.664 468 V HN 0.257 nan 8.190 nan 0.000 0.453 469 Y N 1.442 121.671 120.300 -0.119 0.000 2.224 469 Y HA -0.218 4.332 4.550 -0.000 0.000 0.289 469 Y C 2.473 178.268 175.900 -0.176 0.000 1.146 469 Y CA 1.857 59.876 58.100 -0.136 0.000 1.182 469 Y CB -0.232 38.183 38.460 -0.075 0.000 0.983 469 Y HN 0.397 nan 8.280 nan 0.000 0.524 470 E N -0.615 119.476 120.200 -0.182 0.000 2.153 470 E HA -0.221 4.128 4.350 -0.000 0.000 0.194 470 E C 1.982 178.385 176.600 -0.328 0.000 0.988 470 E CA 1.172 57.422 56.400 -0.249 0.000 0.811 470 E CB -0.298 29.323 29.700 -0.132 0.000 0.746 470 E HN 0.358 nan 8.360 nan 0.000 0.466 471 L N 0.361 121.394 121.223 -0.316 0.000 2.109 471 L HA -0.095 4.244 4.340 -0.000 0.000 0.207 471 L C 2.151 178.741 176.870 -0.466 0.000 1.086 471 L CA 1.470 56.113 54.840 -0.328 0.000 0.760 471 L CB -0.177 41.696 42.059 -0.311 0.000 0.910 471 L HN 0.159 nan 8.230 nan 0.000 0.437 472 M N -1.460 117.763 119.600 -0.629 0.000 2.086 472 M HA -0.195 4.285 4.480 -0.000 0.000 0.261 472 M C 2.213 177.664 176.300 -1.414 0.000 1.067 472 M CA 1.409 56.032 55.300 -1.129 0.000 1.116 472 M CB -0.280 31.652 32.600 -1.112 0.000 1.348 472 M HN 0.122 nan 8.290 nan 0.000 0.407 473 R N 0.039 119.964 120.500 -0.960 0.000 2.120 473 R HA -0.018 4.322 4.340 -0.000 0.000 0.234 473 R C 2.107 178.191 176.300 -0.360 0.000 1.123 473 R CA 1.494 57.260 56.100 -0.556 0.000 0.975 473 R CB -1.184 28.832 30.300 -0.473 0.000 0.866 473 R HN 0.413 nan 8.270 nan 0.000 0.446 474 A N 0.221 122.814 122.820 -0.378 0.000 1.929 474 A HA -0.121 4.198 4.320 -0.000 0.000 0.216 474 A C 2.430 179.878 177.584 -0.228 0.000 1.176 474 A CA 1.225 53.121 52.037 -0.235 0.000 0.628 474 A CB -0.686 18.187 19.000 -0.211 0.000 0.816 474 A HN 0.371 nan 8.150 nan 0.000 0.444 475 C N -2.125 116.940 119.300 -0.392 0.000 2.432 475 C HA -0.054 4.405 4.460 -0.000 0.000 0.282 475 C C 1.251 176.081 174.990 -0.267 0.000 1.388 475 C CA -0.228 58.586 59.018 -0.340 0.000 1.777 475 C CB -1.434 26.027 27.740 -0.465 0.000 1.882 475 C HN 0.795 nan 8.230 nan 0.000 0.520 476 W N 0.831 121.879 121.300 -0.420 0.000 3.151 476 W HA 0.309 4.969 4.660 -0.000 0.000 0.424 476 W C 0.419 176.880 176.519 -0.096 0.000 1.012 476 W CA -0.635 56.297 57.345 -0.688 0.000 2.018 476 W CB -1.089 27.862 29.460 -0.848 0.000 1.087 476 W HN 0.342 nan 8.180 nan 0.000 0.740 477 Q N 0.352 120.287 119.800 0.225 0.000 2.311 477 Q HA -0.099 4.241 4.340 -0.000 0.000 0.272 477 Q C 1.500 177.743 176.000 0.405 0.000 1.012 477 Q CA 0.076 56.035 55.803 0.259 0.000 0.891 477 Q CB 0.942 29.765 28.738 0.141 0.000 1.201 477 Q HN 0.370 nan 8.270 nan 0.000 0.391 478 W N 4.127 125.564 121.300 0.228 0.000 2.321 478 W HA -0.228 4.432 4.660 -0.000 0.000 0.306 478 W C 0.274 176.862 176.519 0.115 0.000 1.217 478 W CA 1.355 58.806 57.345 0.177 0.000 1.257 478 W CB 0.260 29.770 29.460 0.084 0.000 1.145 478 W HN 0.618 nan 8.180 nan 0.000 0.509 479 N N 1.037 119.827 118.700 0.150 0.000 2.419 479 N HA 0.098 4.838 4.740 -0.000 0.000 0.264 479 N C -1.296 174.224 175.510 0.016 0.000 1.031 479 N CA -1.787 51.279 53.050 0.027 0.000 0.951 479 N CB 1.348 39.902 38.487 0.112 0.000 1.101 479 N HN -0.183 nan 8.380 nan 0.000 0.488 480 P HA -0.225 nan 4.420 nan 0.000 0.216 480 P C 0.982 178.286 177.300 0.007 0.000 1.153 480 P CA 1.456 64.551 63.100 -0.008 0.000 0.858 480 P CB 0.006 31.678 31.700 -0.046 0.000 0.789 481 S N -0.772 114.929 115.700 0.001 0.000 2.442 481 S HA -0.140 4.330 4.470 -0.000 0.000 0.236 481 S C 1.585 176.191 174.600 0.010 0.000 1.007 481 S CA 1.182 59.385 58.200 0.004 0.000 0.965 481 S CB -1.097 62.105 63.200 0.003 0.000 0.773 481 S HN 0.095 nan 8.310 nan 0.000 0.504 482 D N 1.327 121.742 120.400 0.025 0.000 2.355 482 D HA 0.095 4.735 4.640 -0.000 0.000 0.218 482 D C 0.522 176.830 176.300 0.013 0.000 1.004 482 D CA 0.298 54.315 54.000 0.028 0.000 0.880 482 D CB 0.050 40.883 40.800 0.056 0.000 0.911 482 D HN 0.526 nan 8.370 nan 0.000 0.528 483 R N 1.740 122.246 120.500 0.011 0.000 2.441 483 R HA 0.246 4.586 4.340 -0.000 0.000 0.284 483 R C -2.163 174.102 176.300 -0.058 0.000 1.070 483 R CA -1.312 54.777 56.100 -0.018 0.000 1.047 483 R CB 0.530 30.836 30.300 0.009 0.000 1.016 483 R HN 0.001 nan 8.270 nan 0.000 0.477 484 P HA -0.002 nan 4.420 nan 0.000 0.274 484 P C -0.582 176.620 177.300 -0.162 0.000 1.237 484 P CA -0.334 62.701 63.100 -0.108 0.000 0.793 484 P CB 1.055 32.685 31.700 -0.117 0.000 0.977 485 S N 0.649 116.280 115.700 -0.116 0.000 2.632 485 S HA 0.227 4.696 4.470 -0.000 0.000 0.267 485 S C 1.018 175.531 174.600 -0.146 0.000 1.276 485 S CA -0.352 57.781 58.200 -0.112 0.000 0.998 485 S CB -0.030 63.164 63.200 -0.010 0.000 0.953 485 S HN 0.238 nan 8.310 nan 0.000 0.547 486 F N 0.784 120.717 119.950 -0.028 0.000 2.293 486 F HA 0.075 4.602 4.527 -0.000 0.000 0.300 486 F C 2.703 178.496 175.800 -0.012 0.000 1.086 486 F CA 1.145 59.104 58.000 -0.068 0.000 1.375 486 F CB -1.014 37.916 39.000 -0.117 0.000 1.045 486 F HN 0.781 nan 8.300 nan 0.000 0.516 487 A N 0.046 122.970 122.820 0.173 0.000 1.902 487 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 487 A C 2.134 179.801 177.584 0.138 0.000 1.181 487 A CA 1.847 53.973 52.037 0.149 0.000 0.623 487 A CB -0.722 18.339 19.000 0.101 0.000 0.818 487 A HN 0.426 nan 8.150 nan 0.000 0.443 488 E N -0.330 119.913 120.200 0.071 0.000 2.077 488 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 488 E C 1.886 178.504 176.600 0.029 0.000 0.989 488 E CA 1.188 57.607 56.400 0.030 0.000 0.800 488 E CB -0.297 29.394 29.700 -0.014 0.000 0.746 488 E HN 0.701 nan 8.360 nan 0.000 0.452 489 I N 0.577 121.172 120.570 0.041 0.000 2.179 489 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 489 I C 2.585 178.835 176.117 0.220 0.000 1.088 489 I CA 1.327 62.671 61.300 0.074 0.000 1.357 489 I CB -0.289 37.754 38.000 0.072 0.000 1.051 489 I HN 0.158 nan 8.210 nan 0.000 0.409 490 H N 0.838 120.005 119.070 0.162 0.000 2.352 490 H HA -0.246 4.310 4.556 -0.000 0.000 0.299 490 H C 2.178 177.607 175.328 0.170 0.000 1.097 490 H CA 2.123 58.288 56.048 0.196 0.000 1.311 490 H CB -0.092 29.742 29.762 0.119 0.000 1.377 490 H HN 0.204 nan 8.280 nan 0.000 0.504 491 Q N 0.272 120.112 119.800 0.067 0.000 2.014 491 Q HA -0.166 4.174 4.340 -0.000 0.000 0.207 491 Q C 2.473 178.446 176.000 -0.045 0.000 0.993 491 Q CA 2.332 58.127 55.803 -0.012 0.000 0.850 491 Q CB -0.810 27.945 28.738 0.029 0.000 0.916 491 Q HN 0.574 nan 8.270 nan 0.000 0.417 492 A N -0.738 122.046 122.820 -0.060 0.000 1.908 492 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 492 A C 1.918 179.413 177.584 -0.149 0.000 1.181 492 A CA 1.641 53.594 52.037 -0.140 0.000 0.627 492 A CB -0.940 17.912 19.000 -0.246 0.000 0.818 492 A HN 0.491 nan 8.150 nan 0.000 0.445 493 F N 0.069 120.009 119.950 -0.018 0.000 2.206 493 F HA -0.053 4.474 4.527 -0.000 0.000 0.298 493 F C 2.404 178.203 175.800 -0.001 0.000 1.090 493 F CA 1.447 59.451 58.000 0.005 0.000 1.323 493 F CB -0.486 38.525 39.000 0.018 0.000 1.028 493 F HN 0.321 nan 8.300 nan 0.000 0.492 494 E N -0.467 119.768 120.200 0.059 0.000 2.049 494 E HA -0.213 4.137 4.350 -0.000 0.000 0.198 494 E C 2.138 178.814 176.600 0.127 0.000 1.007 494 E CA 2.033 58.457 56.400 0.041 0.000 0.809 494 E CB -0.436 29.203 29.700 -0.102 0.000 0.749 494 E HN 0.302 nan 8.360 nan 0.000 0.450 495 T N 1.276 115.868 114.554 0.063 0.000 2.580 495 T HA -0.227 4.123 4.350 -0.000 0.000 0.265 495 T C 1.949 176.699 174.700 0.084 0.000 1.063 495 T CA 1.665 63.797 62.100 0.053 0.000 1.170 495 T CB -0.270 68.603 68.868 0.009 0.000 0.863 495 T HN 0.147 nan 8.240 nan 0.000 0.418 496 M N -0.541 119.116 119.600 0.096 0.000 2.108 496 M HA -0.060 4.420 4.480 -0.000 0.000 0.257 496 M C 1.034 177.449 176.300 0.191 0.000 1.071 496 M CA 1.241 56.614 55.300 0.122 0.000 1.093 496 M CB -0.408 32.278 32.600 0.143 0.000 1.345 496 M HN 0.153 nan 8.290 nan 0.000 0.403 497 F N 0.000 120.003 119.950 0.088 0.000 2.286 497 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 497 F CA 0.000 58.051 58.000 0.086 0.000 1.383 497 F CB 0.000 39.075 39.000 0.125 0.000 1.145 497 F HN 0.000 nan 8.300 nan 0.000 0.574