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 2qq2_1_E DATA FIRST_RESID 207 DATA SEQUENCE NPEPNTVSYS QSSLIHLVGP SDCTLHGFVH GGVTMKLMDE VAGIVAARHC DATA SEQUENCE KTNIVTASVD AINFHDKIRK GCVITISGRM TFTSNKSMEI EVLVDADPVX DATA SEQUENCE XXXQKRYRAA SAFFTYVSLS QEGRSLPVPQ LVPETEDEKK RFEEGKGRYL DATA SEQUENCE QMKA 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 207 N HA 0.000 nan 4.740 nan 0.000 0.220 207 N C 0.000 175.494 175.510 -0.027 0.000 1.280 207 N CA 0.000 53.039 53.050 -0.018 0.000 0.885 207 N CB 0.000 38.479 38.487 -0.013 0.000 1.341 208 P HA 0.509 nan 4.420 nan 0.000 0.336 208 P C -0.663 176.595 177.300 -0.070 0.000 1.288 208 P CA -0.276 62.793 63.100 -0.052 0.000 0.766 208 P CB 0.979 32.643 31.700 -0.059 0.000 1.461 209 E N 0.798 120.940 120.200 -0.096 0.000 2.227 209 E HA 0.271 4.621 4.350 -0.000 0.000 0.282 209 E C -1.901 174.605 176.600 -0.156 0.000 1.015 209 E CA -1.445 54.886 56.400 -0.114 0.000 0.823 209 E CB 0.831 30.458 29.700 -0.121 0.000 1.081 209 E HN 0.353 nan 8.360 nan 0.000 0.396 210 P HA 0.124 nan 4.420 nan 0.000 0.273 210 P C -0.340 176.853 177.300 -0.178 0.000 1.250 210 P CA -0.231 62.799 63.100 -0.118 0.000 0.793 210 P CB 0.906 32.562 31.700 -0.072 0.000 1.011 211 N N -1.722 116.907 118.700 -0.119 0.000 2.934 211 N HA 0.328 5.068 4.740 -0.000 0.000 0.253 211 N C -1.292 174.240 175.510 0.036 0.000 1.466 211 N CA -0.313 52.651 53.050 -0.145 0.000 0.858 211 N CB 1.992 40.266 38.487 -0.356 0.000 1.459 211 N HN 0.302 nan 8.380 nan 0.000 0.532 212 T N -0.809 113.778 114.554 0.054 0.000 2.952 212 T HA 0.366 4.715 4.350 -0.000 0.000 0.286 212 T C 1.578 176.380 174.700 0.169 0.000 1.024 212 T CA -0.293 61.868 62.100 0.102 0.000 1.029 212 T CB 0.746 69.659 68.868 0.075 0.000 1.094 212 T HN 0.265 nan 8.240 nan 0.000 0.515 213 V N 1.573 121.566 119.914 0.131 0.000 2.515 213 V HA 0.004 4.124 4.120 -0.000 0.000 0.250 213 V C 2.189 178.357 176.094 0.124 0.000 1.058 213 V CA 2.137 64.514 62.300 0.127 0.000 1.064 213 V CB -1.056 30.828 31.823 0.101 0.000 0.675 213 V HN 0.780 nan 8.190 nan 0.000 0.461 214 S N -0.308 115.460 115.700 0.115 0.000 2.419 214 S HA -0.168 4.302 4.470 -0.000 0.000 0.233 214 S C 1.683 176.349 174.600 0.109 0.000 1.016 214 S CA 1.879 60.134 58.200 0.091 0.000 0.974 214 S CB -0.689 62.558 63.200 0.078 0.000 0.786 214 S HN 0.867 nan 8.310 nan 0.000 0.492 215 Y N 2.708 123.029 120.300 0.035 0.000 2.293 215 Y HA -0.165 4.386 4.550 0.000 0.000 0.291 215 Y C 2.352 178.270 175.900 0.030 0.000 1.137 215 Y CA 1.465 59.582 58.100 0.029 0.000 1.202 215 Y CB -0.079 38.399 38.460 0.031 0.000 0.990 215 Y HN 0.365 nan 8.280 nan 0.000 0.537 216 S N -1.402 114.373 115.700 0.125 0.000 2.526 216 S HA 0.094 4.564 4.470 -0.000 0.000 0.220 216 S C 0.629 175.227 174.600 -0.003 0.000 1.017 216 S CA -0.495 57.735 58.200 0.049 0.000 0.930 216 S CB -0.347 62.972 63.200 0.199 0.000 0.856 216 S HN 0.444 nan 8.310 nan 0.000 0.497 217 Q N 1.889 121.698 119.800 0.014 0.000 2.398 217 Q HA 0.173 4.513 4.340 -0.000 0.000 0.329 217 Q C -0.935 175.046 176.000 -0.033 0.000 1.079 217 Q CA 0.539 56.341 55.803 -0.001 0.000 1.041 217 Q CB 0.164 28.909 28.738 0.011 0.000 1.084 217 Q HN 0.453 nan 8.270 nan 0.000 0.386 218 S N 1.807 117.485 115.700 -0.037 0.000 2.588 218 S HA 0.713 5.183 4.470 -0.000 0.000 0.275 218 S C -1.431 173.142 174.600 -0.045 0.000 1.130 218 S CA -0.531 57.639 58.200 -0.050 0.000 0.855 218 S CB 2.027 65.187 63.200 -0.066 0.000 1.116 218 S HN 0.779 nan 8.310 nan 0.000 0.472 219 S N 1.061 116.736 115.700 -0.041 0.000 2.705 219 S HA 0.902 5.372 4.470 -0.000 0.000 0.280 219 S C -1.696 172.887 174.600 -0.029 0.000 1.174 219 S CA -0.777 57.402 58.200 -0.034 0.000 0.823 219 S CB 1.428 64.613 63.200 -0.025 0.000 1.162 219 S HN 0.783 nan 8.310 nan 0.000 0.487 220 L N 0.498 121.710 121.223 -0.018 0.000 2.591 220 L HA 0.648 4.988 4.340 -0.000 0.000 0.257 220 L C -2.096 174.784 176.870 0.017 0.000 0.935 220 L CA -0.724 54.113 54.840 -0.004 0.000 0.873 220 L CB 1.648 43.700 42.059 -0.013 0.000 1.397 220 L HN 0.867 nan 8.230 nan 0.000 0.414 221 I N 2.697 123.288 120.570 0.036 0.000 2.466 221 I HA 0.408 4.578 4.170 -0.000 0.000 0.289 221 I C -1.334 174.840 176.117 0.095 0.000 1.026 221 I CA -0.645 60.683 61.300 0.047 0.000 1.078 221 I CB 1.978 39.987 38.000 0.015 0.000 1.249 221 I HN 0.606 nan 8.210 nan 0.000 0.429 222 H N 5.592 124.660 119.070 -0.005 0.000 2.771 222 H HA 0.529 5.085 4.556 -0.000 0.000 0.361 222 H C -1.695 173.637 175.328 0.006 0.000 1.108 222 H CA -0.705 55.345 56.048 0.003 0.000 1.201 222 H CB 2.064 31.832 29.762 0.011 0.000 1.681 222 H HN 0.513 nan 8.280 nan 0.000 0.534 223 L N 6.314 127.221 121.223 -0.526 0.000 2.261 223 L HA 0.342 4.682 4.340 -0.000 0.000 0.289 223 L C -0.883 175.743 176.870 -0.406 0.000 1.059 223 L CA -0.429 54.210 54.840 -0.334 0.000 0.816 223 L CB 0.544 42.466 42.059 -0.229 0.000 1.191 223 L HN 0.573 nan 8.230 nan 0.000 0.431 224 V N 6.603 126.481 119.914 -0.061 0.000 2.452 224 V HA 0.208 4.328 4.120 -0.000 0.000 0.286 224 V C 1.246 177.350 176.094 0.017 0.000 0.995 224 V CA 0.771 63.123 62.300 0.087 0.000 1.116 224 V CB -0.479 31.415 31.823 0.119 0.000 0.954 224 V HN 0.954 nan 8.190 nan 0.000 0.473 225 G N 6.507 115.335 108.800 0.047 0.000 2.557 225 G HA2 0.526 4.486 3.960 -0.000 0.000 0.302 225 G HA3 0.526 4.486 3.960 -0.000 0.000 0.302 225 G C -1.442 173.486 174.900 0.047 0.000 1.311 225 G CA -0.807 44.308 45.100 0.025 0.000 1.030 225 G HN 0.536 nan 8.290 nan 0.000 0.509 226 P HA -0.025 nan 4.420 nan 0.000 0.227 226 P C 1.631 178.954 177.300 0.039 0.000 1.161 226 P CA 1.247 64.359 63.100 0.020 0.000 0.788 226 P CB 0.285 31.988 31.700 0.005 0.000 0.822 227 S N -1.439 114.296 115.700 0.058 0.000 2.603 227 S HA 0.009 4.479 4.470 -0.000 0.000 0.220 227 S C 1.162 175.831 174.600 0.115 0.000 0.967 227 S CA 0.272 58.517 58.200 0.076 0.000 0.920 227 S CB -0.836 62.404 63.200 0.066 0.000 0.773 227 S HN -0.043 nan 8.310 nan 0.000 0.529 228 D N 0.658 121.129 120.400 0.118 0.000 2.339 228 D HA 0.251 4.891 4.640 -0.000 0.000 0.217 228 D C 0.048 176.410 176.300 0.104 0.000 1.050 228 D CA 0.048 54.136 54.000 0.147 0.000 0.856 228 D CB 0.230 41.130 40.800 0.166 0.000 0.922 228 D HN 0.380 nan 8.370 nan 0.000 0.518 229 C N -0.251 119.067 119.300 0.029 0.000 2.470 229 C HA 0.496 4.956 4.460 -0.000 0.000 0.341 229 C C 0.952 175.785 174.990 -0.261 0.000 1.190 229 C CA -0.702 58.243 59.018 -0.122 0.000 1.904 229 C CB 2.001 29.701 27.740 -0.066 0.000 2.354 229 C HN 0.080 nan 8.230 nan 0.000 0.509 230 T N 0.147 114.461 114.554 -0.399 0.000 2.732 230 T HA 0.155 4.505 4.350 -0.000 0.000 0.287 230 T C 1.060 175.683 174.700 -0.128 0.000 0.993 230 T CA -0.197 61.727 62.100 -0.292 0.000 0.966 230 T CB 0.232 68.998 68.868 -0.170 0.000 1.047 230 T HN 0.536 nan 8.240 nan 0.000 0.527 231 L N 0.913 122.071 121.223 -0.108 0.000 2.201 231 L HA 0.109 4.449 4.340 -0.000 0.000 0.212 231 L C 0.950 177.599 176.870 -0.369 0.000 1.105 231 L CA 1.678 56.380 54.840 -0.231 0.000 0.775 231 L CB -0.655 41.233 42.059 -0.285 0.000 0.913 231 L HN 0.662 nan 8.230 nan 0.000 0.440 232 H N -2.505 116.475 119.070 -0.149 0.000 2.423 232 H HA 0.378 4.934 4.556 0.000 0.000 0.309 232 H C 1.326 176.393 175.328 -0.436 0.000 1.584 232 H CA 0.207 56.095 56.048 -0.267 0.000 1.504 232 H CB -0.226 29.391 29.762 -0.242 0.000 1.740 232 H HN -0.081 nan 8.280 nan 0.000 0.744 233 G N -0.742 107.657 108.800 -0.669 0.000 3.026 233 G HA2 0.066 4.026 3.960 -0.000 0.000 0.208 233 G HA3 0.066 4.026 3.960 -0.000 0.000 0.208 233 G C -0.425 174.164 174.900 -0.517 0.000 1.169 233 G CA 0.002 44.721 45.100 -0.635 0.000 0.788 233 G HN 0.215 nan 8.290 nan 0.000 0.533 234 F N -0.882 119.059 119.950 -0.016 0.000 2.483 234 F HA 0.510 5.037 4.527 0.000 0.000 0.329 234 F C 0.190 175.920 175.800 -0.117 0.000 1.064 234 F CA -1.443 56.530 58.000 -0.045 0.000 0.986 234 F CB 1.792 40.765 39.000 -0.044 0.000 1.218 234 F HN -0.323 nan 8.300 nan 0.000 0.484 235 V N 1.179 121.181 119.914 0.148 0.000 2.455 235 V HA 0.066 4.186 4.120 -0.000 0.000 0.273 235 V C -0.154 175.932 176.094 -0.013 0.000 1.045 235 V CA -0.628 61.695 62.300 0.038 0.000 0.976 235 V CB -0.107 31.777 31.823 0.102 0.000 0.993 235 V HN 0.622 nan 8.190 nan 0.000 0.475 236 H N 3.284 122.383 119.070 0.048 0.000 3.140 236 H HA 0.006 4.562 4.556 -0.000 0.000 0.316 236 H C 1.488 176.787 175.328 -0.048 0.000 0.986 236 H CA 0.832 56.878 56.048 -0.003 0.000 1.397 236 H CB 0.660 30.429 29.762 0.011 0.000 1.377 236 H HN 0.860 nan 8.280 nan 0.000 0.585 237 G N 2.985 111.760 108.800 -0.040 0.000 2.475 237 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.220 237 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.220 237 G C 1.884 176.830 174.900 0.077 0.000 1.125 237 G CA 0.675 45.666 45.100 -0.182 0.000 0.755 237 G HN 0.758 nan 8.290 nan 0.000 0.565 238 G N 0.326 109.174 108.800 0.079 0.000 2.422 238 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.218 238 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.218 238 G C 1.755 176.711 174.900 0.094 0.000 1.146 238 G CA 1.147 46.295 45.100 0.080 0.000 0.769 238 G HN 0.332 nan 8.290 nan 0.000 0.547 239 V N 0.989 120.966 119.914 0.105 0.000 2.307 239 V HA -0.172 3.948 4.120 -0.000 0.000 0.245 239 V C 3.181 179.315 176.094 0.067 0.000 1.045 239 V CA 2.365 64.707 62.300 0.071 0.000 1.024 239 V CB -0.917 30.958 31.823 0.086 0.000 0.651 239 V HN 0.402 nan 8.190 nan 0.000 0.449 240 T N -0.247 114.382 114.554 0.124 0.000 2.759 240 T HA -0.256 4.094 4.350 -0.000 0.000 0.269 240 T C 1.852 176.653 174.700 0.169 0.000 1.042 240 T CA 1.933 64.129 62.100 0.160 0.000 1.140 240 T CB -0.291 68.757 68.868 0.299 0.000 0.864 240 T HN 0.308 nan 8.240 nan 0.000 0.455 241 M N 0.345 120.071 119.600 0.211 0.000 2.156 241 M HA 0.005 4.485 4.480 -0.000 0.000 0.264 241 M C 2.414 178.820 176.300 0.176 0.000 1.067 241 M CA 1.314 56.748 55.300 0.223 0.000 1.131 241 M CB -0.199 32.536 32.600 0.225 0.000 1.368 241 M HN 0.077 nan 8.290 nan 0.000 0.416 242 K N 0.915 121.383 120.400 0.113 0.000 2.063 242 K HA -0.160 4.160 4.320 -0.000 0.000 0.208 242 K C 1.741 178.360 176.600 0.030 0.000 1.048 242 K CA 1.336 57.667 56.287 0.073 0.000 0.928 242 K CB -0.155 32.369 32.500 0.040 0.000 0.713 242 K HN 0.283 nan 8.250 nan 0.000 0.442 243 L N 0.383 121.607 121.223 0.001 0.000 2.046 243 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 243 L C 2.587 179.427 176.870 -0.049 0.000 1.077 243 L CA 1.300 56.114 54.840 -0.044 0.000 0.747 243 L CB -0.251 41.763 42.059 -0.075 0.000 0.896 243 L HN 0.310 nan 8.230 nan 0.000 0.432 244 M N -0.798 118.796 119.600 -0.011 0.000 2.175 244 M HA -0.219 4.261 4.480 -0.000 0.000 0.264 244 M C 1.820 177.905 176.300 -0.357 0.000 1.063 244 M CA 1.744 56.992 55.300 -0.087 0.000 1.119 244 M CB -0.421 32.240 32.600 0.102 0.000 1.377 244 M HN 0.197 nan 8.290 nan 0.000 0.415 245 D N 0.370 120.675 120.400 -0.159 0.000 2.097 245 D HA -0.158 4.482 4.640 -0.000 0.000 0.197 245 D C 1.719 177.932 176.300 -0.145 0.000 0.984 245 D CA 1.407 55.294 54.000 -0.188 0.000 0.826 245 D CB 0.130 41.036 40.800 0.178 0.000 0.973 245 D HN 0.314 nan 8.370 nan 0.000 0.460 246 E N -0.463 119.690 120.200 -0.078 0.000 2.065 246 E HA -0.206 4.143 4.350 -0.000 0.000 0.201 246 E C 2.278 178.803 176.600 -0.126 0.000 1.016 246 E CA 1.433 57.789 56.400 -0.073 0.000 0.818 246 E CB -0.054 29.616 29.700 -0.049 0.000 0.749 246 E HN 0.162 nan 8.360 nan 0.000 0.453 247 V N 1.021 120.841 119.914 -0.157 0.000 2.287 247 V HA -0.308 3.812 4.120 -0.000 0.000 0.248 247 V C 2.274 178.233 176.094 -0.224 0.000 1.053 247 V CA 1.906 64.107 62.300 -0.164 0.000 1.027 247 V CB -0.798 30.940 31.823 -0.142 0.000 0.646 247 V HN 0.378 nan 8.190 nan 0.000 0.447 248 A N 0.492 123.108 122.820 -0.340 0.000 1.933 248 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 248 A C 2.418 179.696 177.584 -0.511 0.000 1.175 248 A CA 1.937 53.752 52.037 -0.371 0.000 0.628 248 A CB -1.213 17.487 19.000 -0.500 0.000 0.814 248 A HN 0.542 nan 8.150 nan 0.000 0.444 249 G N -0.151 108.389 108.800 -0.433 0.000 2.422 249 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.218 249 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.218 249 G C 1.516 176.225 174.900 -0.318 0.000 1.146 249 G CA 1.113 45.925 45.100 -0.479 0.000 0.769 249 G HN 0.478 nan 8.290 nan 0.000 0.547 250 I N 0.170 120.614 120.570 -0.210 0.000 2.202 250 I HA -0.133 4.037 4.170 -0.000 0.000 0.242 250 I C 2.789 178.824 176.117 -0.137 0.000 1.091 250 I CA 0.380 61.596 61.300 -0.140 0.000 1.368 250 I CB -0.192 37.745 38.000 -0.105 0.000 1.058 250 I HN 0.021 nan 8.210 nan 0.000 0.410 251 V N 1.118 120.938 119.914 -0.157 0.000 2.252 251 V HA -0.374 3.745 4.120 -0.000 0.000 0.249 251 V C 2.726 178.765 176.094 -0.091 0.000 1.056 251 V CA 2.223 64.458 62.300 -0.107 0.000 1.022 251 V CB -1.157 30.605 31.823 -0.101 0.000 0.641 251 V HN 0.526 nan 8.190 nan 0.000 0.445 252 A N -0.077 122.611 122.820 -0.220 0.000 1.865 252 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 252 A C 2.454 180.003 177.584 -0.058 0.000 1.191 252 A CA 2.535 54.459 52.037 -0.188 0.000 0.623 252 A CB -1.017 17.678 19.000 -0.508 0.000 0.826 252 A HN 0.633 nan 8.150 nan 0.000 0.444 253 A N -0.372 122.387 122.820 -0.102 0.000 1.883 253 A HA -0.214 4.105 4.320 -0.000 0.000 0.217 253 A C 2.242 179.838 177.584 0.020 0.000 1.186 253 A CA 1.665 53.681 52.037 -0.033 0.000 0.624 253 A CB -0.532 18.437 19.000 -0.051 0.000 0.822 253 A HN 0.495 nan 8.150 nan 0.000 0.444 254 R N -1.304 119.209 120.500 0.022 0.000 2.091 254 R HA -0.185 4.155 4.340 -0.000 0.000 0.238 254 R C 2.164 178.590 176.300 0.211 0.000 1.136 254 R CA 1.930 58.070 56.100 0.066 0.000 0.959 254 R CB -0.934 29.361 30.300 -0.008 0.000 0.856 254 R HN 0.864 nan 8.270 nan 0.000 0.437 255 H N -0.468 118.666 119.070 0.107 0.000 2.395 255 H HA -0.026 4.529 4.556 -0.000 0.000 0.299 255 H C 1.740 177.101 175.328 0.056 0.000 1.070 255 H CA 1.743 57.862 56.048 0.118 0.000 1.356 255 H CB 0.116 29.917 29.762 0.066 0.000 1.401 255 H HN 0.113 nan 8.280 nan 0.000 0.524 256 C N 0.530 119.883 119.300 0.089 0.000 2.611 256 C HA 0.144 4.604 4.460 -0.000 0.000 0.282 256 C C 0.673 175.664 174.990 0.002 0.000 1.321 256 C CA 0.197 59.233 59.018 0.030 0.000 1.747 256 C CB -0.106 27.683 27.740 0.081 0.000 2.124 256 C HN 0.650 nan 8.230 nan 0.000 0.531 257 K N 0.856 121.270 120.400 0.024 0.000 3.035 257 K HA -0.214 4.106 4.320 -0.000 0.000 0.262 257 K C 0.018 176.626 176.600 0.014 0.000 1.024 257 K CA 1.062 57.361 56.287 0.021 0.000 0.748 257 K CB -2.153 30.355 32.500 0.014 0.000 1.247 257 K HN 0.615 nan 8.250 nan 0.000 0.482 258 T N -0.712 113.855 114.554 0.021 0.000 2.754 258 T HA 0.316 4.666 4.350 -0.000 0.000 0.296 258 T C -1.322 173.395 174.700 0.029 0.000 1.205 258 T CA -0.726 61.388 62.100 0.023 0.000 1.009 258 T CB 1.697 70.581 68.868 0.026 0.000 1.368 258 T HN 0.265 nan 8.240 nan 0.000 0.509 259 N N 0.878 119.598 118.700 0.033 0.000 2.492 259 N HA 0.428 5.167 4.740 -0.000 0.000 0.262 259 N C -0.513 175.036 175.510 0.065 0.000 1.202 259 N CA 0.014 53.089 53.050 0.043 0.000 0.926 259 N CB -0.225 38.286 38.487 0.041 0.000 1.078 259 N HN 0.609 nan 8.380 nan 0.000 0.454 260 I N 0.019 120.640 120.570 0.084 0.000 2.828 260 I HA 0.702 4.872 4.170 -0.000 0.000 0.302 260 I C -0.720 175.524 176.117 0.212 0.000 1.101 260 I CA -1.279 60.108 61.300 0.146 0.000 1.031 260 I CB 1.908 39.977 38.000 0.114 0.000 1.231 260 I HN 0.229 nan 8.210 nan 0.000 0.427 261 V N -0.489 119.587 119.914 0.271 0.000 3.007 261 V HA 0.649 4.769 4.120 -0.000 0.000 0.311 261 V C -0.050 176.093 176.094 0.082 0.000 1.120 261 V CA -0.624 61.803 62.300 0.212 0.000 0.980 261 V CB 1.386 33.265 31.823 0.094 0.000 1.033 261 V HN 0.863 nan 8.190 nan 0.000 0.429 262 T N 2.633 117.073 114.554 -0.190 0.000 2.853 262 T HA 0.505 4.855 4.350 -0.000 0.000 0.298 262 T C 1.109 175.671 174.700 -0.231 0.000 0.978 262 T CA 0.514 62.275 62.100 -0.565 0.000 1.152 262 T CB 1.334 69.983 68.868 -0.364 0.000 0.914 262 T HN 1.291 nan 8.240 nan 0.000 0.539 263 A N 3.470 126.165 122.820 -0.209 0.000 1.909 263 A HA 0.447 4.767 4.320 -0.000 0.000 0.209 263 A C 1.201 178.731 177.584 -0.091 0.000 1.247 263 A CA 0.447 52.432 52.037 -0.088 0.000 0.660 263 A CB 0.044 19.028 19.000 -0.028 0.000 0.910 263 A HN 0.903 nan 8.150 nan 0.000 0.465 264 S N -2.057 113.575 115.700 -0.113 0.000 2.570 264 S HA 0.632 5.102 4.470 -0.000 0.000 0.270 264 S C -1.302 173.187 174.600 -0.184 0.000 1.149 264 S CA -0.570 57.559 58.200 -0.118 0.000 0.837 264 S CB 1.561 64.716 63.200 -0.073 0.000 1.124 264 S HN 0.543 nan 8.310 nan 0.000 0.465 265 V N 1.572 121.336 119.914 -0.250 0.000 2.540 265 V HA 0.678 4.798 4.120 -0.000 0.000 0.302 265 V C -1.141 174.802 176.094 -0.253 0.000 1.035 265 V CA -0.434 61.607 62.300 -0.432 0.000 0.873 265 V CB 1.669 33.062 31.823 -0.717 0.000 0.992 265 V HN 0.990 nan 8.190 nan 0.000 0.428 266 D N 3.028 123.326 120.400 -0.169 0.000 2.646 266 D HA 0.705 5.345 4.640 -0.000 0.000 0.245 266 D C 0.116 176.396 176.300 -0.034 0.000 1.099 266 D CA 0.489 54.444 54.000 -0.076 0.000 0.849 266 D CB 1.962 42.747 40.800 -0.024 0.000 1.448 266 D HN 1.132 nan 8.370 nan 0.000 0.489 267 A N 3.346 126.137 122.820 -0.047 0.000 2.429 267 A HA -0.183 4.137 4.320 -0.000 0.000 0.290 267 A C -0.131 177.376 177.584 -0.128 0.000 1.439 267 A CA 0.305 52.317 52.037 -0.042 0.000 0.731 267 A CB -2.201 16.832 19.000 0.055 0.000 1.138 267 A HN 0.496 nan 8.150 nan 0.000 0.384 268 I N 1.980 122.442 120.570 -0.180 0.000 2.363 268 I HA 0.165 4.335 4.170 -0.000 0.000 0.292 268 I C 0.286 176.178 176.117 -0.375 0.000 1.075 268 I CA -0.251 60.869 61.300 -0.300 0.000 1.333 268 I CB 0.565 38.392 38.000 -0.288 0.000 1.415 268 I HN 0.461 nan 8.210 nan 0.000 0.502 269 N N 6.863 125.272 118.700 -0.486 0.000 2.392 269 N HA 0.370 5.110 4.740 -0.000 0.000 0.283 269 N C -1.027 173.995 175.510 -0.814 0.000 1.003 269 N CA -0.410 52.320 53.050 -0.534 0.000 0.892 269 N CB 1.721 39.927 38.487 -0.467 0.000 1.193 269 N HN 0.292 nan 8.380 nan 0.000 0.487 270 F N 2.399 122.156 119.950 -0.322 0.000 2.313 270 F HA 0.256 4.783 4.527 -0.000 0.000 0.369 270 F C 1.804 177.466 175.800 -0.231 0.000 1.109 270 F CA -0.604 57.257 58.000 -0.233 0.000 1.132 270 F CB 0.593 39.530 39.000 -0.105 0.000 1.291 270 F HN 0.466 nan 8.300 nan 0.000 0.496 271 H N 0.154 119.297 119.070 0.122 0.000 2.502 271 H HA 0.079 4.635 4.556 -0.000 0.000 0.283 271 H C 0.145 175.528 175.328 0.093 0.000 1.015 271 H CA 0.747 56.846 56.048 0.086 0.000 1.298 271 H CB 0.421 30.222 29.762 0.066 0.000 1.411 271 H HN 0.430 nan 8.280 nan 0.000 0.556 272 D N -0.301 120.239 120.400 0.234 0.000 2.683 272 D HA 0.150 4.790 4.640 -0.000 0.000 0.246 272 D C -0.822 175.559 176.300 0.136 0.000 1.238 272 D CA -0.629 53.454 54.000 0.138 0.000 0.759 272 D CB 1.915 42.791 40.800 0.128 0.000 1.349 272 D HN -0.076 nan 8.370 nan 0.000 0.426 273 K N 0.633 121.016 120.400 -0.028 0.000 2.219 273 K HA 0.528 4.848 4.320 -0.000 0.000 0.258 273 K C -0.089 176.591 176.600 0.134 0.000 1.008 273 K CA -0.094 56.132 56.287 -0.101 0.000 0.928 273 K CB 0.855 33.044 32.500 -0.517 0.000 0.983 273 K HN 0.263 nan 8.250 nan 0.000 0.484 274 I N 2.278 122.951 120.570 0.171 0.000 2.418 274 I HA 0.272 4.442 4.170 -0.000 0.000 0.287 274 I C 0.167 176.473 176.117 0.315 0.000 1.008 274 I CA -0.907 60.551 61.300 0.262 0.000 1.104 274 I CB 1.396 39.514 38.000 0.196 0.000 1.264 274 I HN 0.369 nan 8.210 nan 0.000 0.438 275 R N 4.375 125.065 120.500 0.317 0.000 2.577 275 R HA 0.354 4.694 4.340 -0.000 0.000 0.269 275 R C -0.074 176.312 176.300 0.143 0.000 1.084 275 R CA -0.879 55.380 56.100 0.265 0.000 1.163 275 R CB 0.748 31.179 30.300 0.220 0.000 1.100 275 R HN 0.491 nan 8.270 nan 0.000 0.547 276 K N 0.255 120.695 120.400 0.066 0.000 2.524 276 K HA -0.058 4.262 4.320 -0.000 0.000 0.279 276 K C 0.729 177.355 176.600 0.043 0.000 0.993 276 K CA 1.435 57.743 56.287 0.035 0.000 1.030 276 K CB 0.163 32.657 32.500 -0.010 0.000 0.891 276 K HN 0.894 nan 8.250 nan 0.000 0.488 277 G N 1.978 110.799 108.800 0.035 0.000 2.160 277 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.244 277 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.244 277 G C 0.054 174.977 174.900 0.039 0.000 1.022 277 G CA -0.215 44.900 45.100 0.025 0.000 0.741 277 G HN 0.596 nan 8.290 nan 0.000 0.508 278 C N -0.627 118.706 119.300 0.056 0.000 2.351 278 C HA 0.738 5.198 4.460 -0.000 0.000 0.359 278 C C 0.948 175.954 174.990 0.027 0.000 1.193 278 C CA -0.713 58.337 59.018 0.054 0.000 2.270 278 C CB 1.667 29.454 27.740 0.077 0.000 2.369 278 C HN 0.418 nan 8.230 nan 0.000 0.553 279 V N 3.884 123.804 119.914 0.010 0.000 2.398 279 V HA 0.423 4.543 4.120 -0.000 0.000 0.286 279 V C 0.059 176.154 176.094 0.002 0.000 1.026 279 V CA -0.140 62.161 62.300 0.001 0.000 0.868 279 V CB 1.116 32.933 31.823 -0.011 0.000 0.982 279 V HN 0.723 nan 8.190 nan 0.000 0.443 280 I N 1.668 122.261 120.570 0.040 0.000 2.377 280 I HA 0.641 4.811 4.170 -0.000 0.000 0.293 280 I C -0.221 175.911 176.117 0.025 0.000 0.987 280 I CA -0.118 61.195 61.300 0.020 0.000 1.185 280 I CB 1.967 39.996 38.000 0.048 0.000 1.341 280 I HN 0.438 nan 8.210 nan 0.000 0.455 281 T N 7.515 122.062 114.554 -0.011 0.000 2.749 281 T HA 0.559 4.908 4.350 -0.000 0.000 0.287 281 T C -0.162 174.530 174.700 -0.014 0.000 0.970 281 T CA -0.114 61.981 62.100 -0.009 0.000 0.980 281 T CB 0.829 69.683 68.868 -0.022 0.000 0.924 281 T HN 0.398 nan 8.240 nan 0.000 0.456 282 I N 3.928 124.493 120.570 -0.009 0.000 2.328 282 I HA 0.319 4.489 4.170 -0.000 0.000 0.287 282 I C 0.419 176.517 176.117 -0.032 0.000 1.012 282 I CA -0.160 61.127 61.300 -0.022 0.000 1.195 282 I CB 1.193 39.178 38.000 -0.026 0.000 1.350 282 I HN 0.604 nan 8.210 nan 0.000 0.464 283 S N 3.725 119.405 115.700 -0.033 0.000 2.482 283 S HA 0.938 5.407 4.470 -0.000 0.000 0.303 283 S C -0.232 174.346 174.600 -0.037 0.000 1.091 283 S CA -0.811 57.369 58.200 -0.033 0.000 1.057 283 S CB 1.864 65.050 63.200 -0.023 0.000 1.031 283 S HN 0.719 nan 8.310 nan 0.000 0.485 284 G N 1.353 110.128 108.800 -0.042 0.000 2.482 284 G HA2 0.769 4.729 3.960 -0.000 0.000 0.317 284 G HA3 0.769 4.729 3.960 -0.000 0.000 0.317 284 G C -0.954 173.940 174.900 -0.011 0.000 1.241 284 G CA -1.209 43.869 45.100 -0.037 0.000 0.967 284 G HN 0.992 nan 8.290 nan 0.000 0.482 285 R N 0.744 121.257 120.500 0.021 0.000 2.707 285 R HA 0.656 4.996 4.340 -0.000 0.000 0.272 285 R C -1.062 175.277 176.300 0.065 0.000 1.011 285 R CA -1.079 55.044 56.100 0.040 0.000 0.893 285 R CB 1.527 31.858 30.300 0.052 0.000 1.233 285 R HN 0.481 nan 8.270 nan 0.000 0.464 286 M N 1.706 121.335 119.600 0.049 0.000 2.243 286 M HA 0.160 4.640 4.480 -0.000 0.000 0.341 286 M C 0.488 176.844 176.300 0.093 0.000 1.130 286 M CA 0.814 56.134 55.300 0.033 0.000 1.162 286 M CB 1.349 33.918 32.600 -0.052 0.000 1.497 286 M HN 0.923 nan 8.290 nan 0.000 0.456 287 T N 1.148 115.772 114.554 0.116 0.000 2.989 287 T HA 0.316 4.666 4.350 -0.000 0.000 0.250 287 T C -0.239 174.554 174.700 0.154 0.000 0.981 287 T CA -0.291 61.903 62.100 0.158 0.000 0.980 287 T CB 0.092 69.064 68.868 0.173 0.000 1.133 287 T HN 0.557 nan 8.240 nan 0.000 0.489 288 F N 2.358 122.208 119.950 -0.167 0.000 2.665 288 F HA 0.580 5.107 4.527 -0.000 0.000 0.308 288 F C -1.688 173.921 175.800 -0.318 0.000 1.112 288 F CA -0.595 57.107 58.000 -0.497 0.000 0.972 288 F CB 1.819 40.398 39.000 -0.701 0.000 1.295 288 F HN 0.192 nan 8.300 nan 0.000 0.440 289 T N 1.199 114.980 114.554 -1.289 0.000 2.863 289 T HA 0.705 5.055 4.350 -0.000 0.000 0.285 289 T C -0.235 173.518 174.700 -1.579 0.000 1.009 289 T CA -0.126 61.349 62.100 -1.041 0.000 0.989 289 T CB 1.456 70.080 68.868 -0.407 0.000 1.004 289 T HN 0.880 nan 8.240 nan 0.000 0.455 290 S N 1.565 116.672 115.700 -0.988 0.000 2.521 290 S HA 0.321 4.791 4.470 -0.000 0.000 0.278 290 S C 1.248 175.660 174.600 -0.314 0.000 1.140 290 S CA -0.571 57.225 58.200 -0.674 0.000 1.028 290 S CB 0.240 63.012 63.200 -0.714 0.000 1.203 290 S HN 0.840 nan 8.310 nan 0.000 0.491 291 N N 0.211 118.818 118.700 -0.154 0.000 2.216 291 N HA 0.005 4.745 4.740 -0.000 0.000 0.183 291 N C 0.910 176.397 175.510 -0.039 0.000 1.017 291 N CA 0.773 53.784 53.050 -0.064 0.000 0.861 291 N CB -0.090 38.392 38.487 -0.009 0.000 0.986 291 N HN 0.512 nan 8.380 nan 0.000 0.428 292 K N -0.000 120.387 120.400 -0.021 0.000 2.447 292 K HA 0.116 4.436 4.320 -0.000 0.000 0.205 292 K C -0.635 175.982 176.600 0.027 0.000 1.059 292 K CA -0.211 56.086 56.287 0.016 0.000 1.065 292 K CB 1.179 33.705 32.500 0.043 0.000 0.885 292 K HN 0.086 nan 8.250 nan 0.000 0.545 293 S N -0.046 115.645 115.700 -0.013 0.000 2.564 293 S HA 0.642 5.112 4.470 -0.000 0.000 0.274 293 S C -0.776 173.793 174.600 -0.051 0.000 1.124 293 S CA -0.957 57.256 58.200 0.023 0.000 0.869 293 S CB 1.782 65.043 63.200 0.103 0.000 1.105 293 S HN 0.015 nan 8.310 nan 0.000 0.472 294 M N 1.982 121.600 119.600 0.030 0.000 2.321 294 M HA 0.475 4.955 4.480 -0.000 0.000 0.315 294 M C -0.589 175.773 176.300 0.103 0.000 1.052 294 M CA -0.279 55.014 55.300 -0.011 0.000 0.936 294 M CB 2.153 34.748 32.600 -0.009 0.000 1.639 294 M HN 0.820 nan 8.290 nan 0.000 0.433 295 E N 3.736 123.992 120.200 0.093 0.000 2.174 295 E HA 0.550 4.900 4.350 -0.000 0.000 0.282 295 E C -1.560 175.158 176.600 0.198 0.000 0.992 295 E CA -0.416 56.098 56.400 0.190 0.000 0.803 295 E CB 1.108 30.924 29.700 0.193 0.000 1.090 295 E HN 0.611 nan 8.360 nan 0.000 0.396 296 I N 3.763 124.507 120.570 0.291 0.000 2.406 296 I HA 0.199 4.369 4.170 -0.000 0.000 0.290 296 I C -0.036 176.285 176.117 0.341 0.000 0.999 296 I CA -0.602 60.850 61.300 0.254 0.000 1.124 296 I CB 1.832 39.935 38.000 0.172 0.000 1.289 296 I HN 0.505 nan 8.210 nan 0.000 0.441 297 E N 6.096 126.462 120.200 0.277 0.000 2.229 297 E HA 0.462 4.812 4.350 -0.000 0.000 0.283 297 E C -1.492 175.131 176.600 0.038 0.000 1.030 297 E CA -0.500 55.993 56.400 0.155 0.000 0.836 297 E CB 1.368 31.170 29.700 0.169 0.000 1.068 297 E HN 0.368 nan 8.360 nan 0.000 0.401 298 V N 6.445 126.353 119.914 -0.009 0.000 2.448 298 V HA 0.371 4.491 4.120 -0.000 0.000 0.295 298 V C -0.175 175.885 176.094 -0.056 0.000 1.025 298 V CA -0.713 61.574 62.300 -0.022 0.000 0.859 298 V CB 1.336 33.159 31.823 0.001 0.000 0.988 298 V HN 0.641 nan 8.190 nan 0.000 0.431 299 L N 5.016 126.211 121.223 -0.046 0.000 2.346 299 L HA 0.743 5.083 4.340 -0.000 0.000 0.274 299 L C -0.860 175.994 176.870 -0.027 0.000 1.007 299 L CA -0.966 53.850 54.840 -0.041 0.000 0.818 299 L CB 2.245 44.282 42.059 -0.038 0.000 1.284 299 L HN 0.342 nan 8.230 nan 0.000 0.424 300 V N 1.070 120.975 119.914 -0.014 0.000 2.409 300 V HA 0.441 4.561 4.120 -0.000 0.000 0.291 300 V C -0.763 175.311 176.094 -0.033 0.000 1.020 300 V CA -0.698 61.595 62.300 -0.012 0.000 0.848 300 V CB 1.714 33.545 31.823 0.013 0.000 0.990 300 V HN 0.633 nan 8.190 nan 0.000 0.430 301 D N 2.898 123.256 120.400 -0.069 0.000 2.299 301 D HA 0.827 5.467 4.640 -0.000 0.000 0.243 301 D C -0.318 175.851 176.300 -0.218 0.000 0.982 301 D CA -0.246 53.667 54.000 -0.144 0.000 0.924 301 D CB 2.565 43.303 40.800 -0.104 0.000 1.238 301 D HN 0.736 nan 8.370 nan 0.000 0.484 302 A N 1.128 123.687 122.820 -0.434 0.000 2.359 302 A HA 0.488 4.808 4.320 -0.000 0.000 0.303 302 A C -1.299 176.092 177.584 -0.321 0.000 1.066 302 A CA -0.811 50.966 52.037 -0.433 0.000 0.730 302 A CB 1.124 19.724 19.000 -0.668 0.000 1.211 302 A HN 0.323 nan 8.150 nan 0.000 0.439 303 D N 3.747 124.075 120.400 -0.120 0.000 2.256 303 D HA 0.504 5.144 4.640 -0.000 0.000 0.240 303 D C -2.609 173.706 176.300 0.025 0.000 1.062 303 D CA -1.053 52.931 54.000 -0.027 0.000 0.832 303 D CB 1.770 42.562 40.800 -0.013 0.000 1.135 303 D HN 0.207 nan 8.370 nan 0.000 0.484 304 P HA 0.171 nan 4.420 nan 0.000 0.274 304 P C -0.388 176.940 177.300 0.046 0.000 1.256 304 P CA -0.492 62.657 63.100 0.081 0.000 0.795 304 P CB 0.974 32.739 31.700 0.107 0.000 1.038 311 K N 0.593 121.065 120.400 0.119 0.000 2.579 311 K HA 0.679 4.998 4.320 -0.000 0.000 0.284 311 K C -0.782 175.940 176.600 0.203 0.000 0.990 311 K CA -0.735 55.626 56.287 0.123 0.000 0.880 311 K CB 1.914 34.461 32.500 0.078 0.000 1.488 311 K HN 1.006 nan 8.250 nan 0.000 0.425 312 R N 2.239 122.814 120.500 0.126 0.000 2.504 312 R HA -0.034 4.305 4.340 -0.000 0.000 0.291 312 R C -1.225 175.163 176.300 0.147 0.000 0.974 312 R CA 0.660 56.808 56.100 0.080 0.000 1.077 312 R CB -0.153 30.156 30.300 0.014 0.000 0.926 312 R HN 0.533 nan 8.270 nan 0.000 0.407 313 Y N 0.912 121.223 120.300 0.018 0.000 2.581 313 Y HA 0.455 5.005 4.550 -0.000 0.000 0.345 313 Y C -1.042 174.869 175.900 0.017 0.000 1.036 313 Y CA -1.878 56.229 58.100 0.013 0.000 1.042 313 Y CB 0.656 39.127 38.460 0.018 0.000 1.289 313 Y HN 0.543 nan 8.280 nan 0.000 0.471 314 R N 1.638 122.214 120.500 0.127 0.000 2.316 314 R HA 0.645 4.985 4.340 -0.000 0.000 0.314 314 R C -0.151 176.271 176.300 0.205 0.000 1.069 314 R CA 0.724 56.858 56.100 0.057 0.000 0.959 314 R CB 0.732 31.012 30.300 -0.034 0.000 0.987 314 R HN 0.963 nan 8.270 nan 0.000 0.446 315 A N 3.370 126.280 122.820 0.150 0.000 2.013 315 A HA 0.609 4.929 4.320 -0.000 0.000 0.204 315 A C 0.196 177.931 177.584 0.251 0.000 1.262 315 A CA 0.741 52.927 52.037 0.248 0.000 0.800 315 A CB 0.113 19.185 19.000 0.121 0.000 0.909 315 A HN 0.794 nan 8.150 nan 0.000 0.472 316 A N -1.026 121.895 122.820 0.169 0.000 2.599 316 A HA 0.735 5.055 4.320 -0.000 0.000 0.290 316 A C -0.550 177.020 177.584 -0.023 0.000 1.101 316 A CA 0.209 52.222 52.037 -0.040 0.000 0.674 316 A CB 0.725 19.612 19.000 -0.187 0.000 1.277 316 A HN 1.372 nan 8.150 nan 0.000 0.419 317 S N -1.081 114.512 115.700 -0.178 0.000 2.588 317 S HA 0.999 5.469 4.470 -0.000 0.000 0.269 317 S C -0.636 173.817 174.600 -0.244 0.000 1.157 317 S CA -0.136 57.980 58.200 -0.141 0.000 0.824 317 S CB 1.199 64.374 63.200 -0.041 0.000 1.126 317 S HN 2.678 nan 8.310 nan 0.000 0.464 318 A N 0.311 122.962 122.820 -0.281 0.000 2.583 318 A HA 0.674 4.994 4.320 -0.000 0.000 0.292 318 A C -2.244 175.144 177.584 -0.326 0.000 1.045 318 A CA -0.825 51.055 52.037 -0.262 0.000 0.672 318 A CB 0.507 19.442 19.000 -0.107 0.000 1.283 318 A HN 0.814 nan 8.150 nan 0.000 0.419 319 F N 0.989 120.953 119.950 0.024 0.000 2.375 319 F HA 0.613 5.140 4.527 -0.000 0.000 0.361 319 F C -0.214 175.618 175.800 0.054 0.000 1.117 319 F CA -0.391 57.664 58.000 0.091 0.000 1.037 319 F CB 1.091 40.113 39.000 0.035 0.000 1.192 319 F HN 0.449 nan 8.300 nan 0.000 0.452 320 F N 1.220 121.301 119.950 0.218 0.000 2.375 320 F HA 0.499 5.026 4.527 0.000 0.000 0.333 320 F C 0.654 176.561 175.800 0.180 0.000 1.104 320 F CA -0.312 57.787 58.000 0.164 0.000 1.149 320 F CB 1.377 40.526 39.000 0.247 0.000 1.190 320 F HN 0.217 nan 8.300 nan 0.000 0.533 321 T N 2.259 116.926 114.554 0.189 0.000 2.809 321 T HA 0.416 4.766 4.350 -0.000 0.000 0.284 321 T C -1.277 173.442 174.700 0.032 0.000 0.992 321 T CA -0.549 61.644 62.100 0.155 0.000 0.957 321 T CB 0.508 69.433 68.868 0.095 0.000 0.942 321 T HN 0.259 nan 8.240 nan 0.000 0.439 322 Y N 1.161 121.535 120.300 0.123 0.000 2.587 322 Y HA 0.749 5.298 4.550 -0.000 0.000 0.337 322 Y C -0.097 175.847 175.900 0.073 0.000 1.065 322 Y CA -0.869 57.291 58.100 0.100 0.000 1.126 322 Y CB 1.783 40.297 38.460 0.088 0.000 1.279 322 Y HN 0.337 nan 8.280 nan 0.000 0.489 323 V N 1.125 121.176 119.914 0.228 0.000 2.841 323 V HA 0.399 4.519 4.120 -0.000 0.000 0.310 323 V C -0.825 175.357 176.094 0.147 0.000 1.090 323 V CA -0.887 61.501 62.300 0.146 0.000 0.930 323 V CB 2.245 34.123 31.823 0.093 0.000 1.014 323 V HN 0.734 nan 8.190 nan 0.000 0.425 324 S N 3.877 119.642 115.700 0.109 0.000 2.480 324 S HA 0.849 5.319 4.470 -0.000 0.000 0.286 324 S C -0.542 174.098 174.600 0.067 0.000 1.180 324 S CA -0.239 58.015 58.200 0.090 0.000 1.075 324 S CB 0.855 64.100 63.200 0.076 0.000 0.996 324 S HN 1.287 nan 8.310 nan 0.000 0.487 325 L N 2.391 123.652 121.223 0.062 0.000 2.346 325 L HA 1.011 5.351 4.340 -0.000 0.000 0.274 325 L C 0.745 177.637 176.870 0.037 0.000 1.007 325 L CA -0.530 54.339 54.840 0.048 0.000 0.818 325 L CB 0.279 42.368 42.059 0.050 0.000 1.284 325 L HN 1.143 nan 8.230 nan 0.000 0.424 326 S N 0.143 115.861 115.700 0.030 0.000 2.626 326 S HA 0.430 4.900 4.470 -0.000 0.000 0.257 326 S C 1.254 175.867 174.600 0.022 0.000 1.288 326 S CA 0.298 58.512 58.200 0.023 0.000 0.980 326 S CB 0.199 63.410 63.200 0.019 0.000 0.975 326 S HN 1.184 nan 8.310 nan 0.000 0.577 327 Q N -0.078 119.733 119.800 0.018 0.000 2.124 327 Q HA -0.188 4.152 4.340 -0.000 0.000 0.202 327 Q C 1.202 177.212 176.000 0.017 0.000 0.977 327 Q CA 2.044 57.858 55.803 0.017 0.000 0.850 327 Q CB -0.775 27.971 28.738 0.013 0.000 0.901 327 Q HN 0.902 nan 8.270 nan 0.000 0.429 328 E N 0.466 120.675 120.200 0.016 0.000 2.268 328 E HA 0.007 4.357 4.350 -0.000 0.000 0.195 328 E C 0.517 177.128 176.600 0.017 0.000 0.995 328 E CA 0.638 57.047 56.400 0.015 0.000 0.836 328 E CB -0.017 29.691 29.700 0.013 0.000 0.763 328 E HN 0.714 nan 8.360 nan 0.000 0.491 329 G N 1.585 110.398 108.800 0.021 0.000 2.154 329 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.186 329 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.186 329 G C -0.017 174.898 174.900 0.024 0.000 1.000 329 G CA -0.029 45.085 45.100 0.024 0.000 0.664 329 G HN 0.223 nan 8.290 nan 0.000 0.513 330 R N -0.109 120.405 120.500 0.023 0.000 2.500 330 R HA 0.735 5.075 4.340 -0.000 0.000 0.275 330 R C 0.120 176.437 176.300 0.028 0.000 1.051 330 R CA -0.131 55.983 56.100 0.023 0.000 1.088 330 R CB 1.180 31.492 30.300 0.019 0.000 1.063 330 R HN 0.176 nan 8.270 nan 0.000 0.511 331 S N 1.429 117.147 115.700 0.030 0.000 2.523 331 S HA 0.288 4.757 4.470 -0.000 0.000 0.275 331 S C -0.466 174.154 174.600 0.032 0.000 1.281 331 S CA -0.680 57.541 58.200 0.036 0.000 1.050 331 S CB 0.317 63.541 63.200 0.039 0.000 0.937 331 S HN 0.336 nan 8.310 nan 0.000 0.492 332 L N 6.370 127.614 121.223 0.035 0.000 2.330 332 L HA 0.636 4.976 4.340 -0.000 0.000 0.271 332 L C -2.025 174.861 176.870 0.026 0.000 1.013 332 L CA -2.259 52.598 54.840 0.028 0.000 0.816 332 L CB 1.226 43.301 42.059 0.026 0.000 1.287 332 L HN 0.481 nan 8.230 nan 0.000 0.435 333 P HA 0.061 nan 4.420 nan 0.000 0.266 333 P C -0.709 176.599 177.300 0.013 0.000 1.195 333 P CA 0.008 63.115 63.100 0.012 0.000 0.768 333 P CB 0.788 32.491 31.700 0.005 0.000 0.838 334 V N 5.340 125.262 119.914 0.013 0.000 2.581 334 V HA 0.308 4.428 4.120 -0.000 0.000 0.303 334 V C -2.114 174.001 176.094 0.036 0.000 1.041 334 V CA -2.289 60.033 62.300 0.036 0.000 0.907 334 V CB 1.615 33.463 31.823 0.042 0.000 0.994 334 V HN 0.486 nan 8.190 nan 0.000 0.442 335 P HA 0.066 nan 4.420 nan 0.000 0.263 335 P C -0.638 176.741 177.300 0.131 0.000 1.195 335 P CA -0.062 63.028 63.100 -0.016 0.000 0.762 335 P CB 0.225 31.776 31.700 -0.250 0.000 0.799 336 Q N 1.952 121.782 119.800 0.050 0.000 2.364 336 Q HA 0.144 4.484 4.340 -0.000 0.000 0.267 336 Q C -0.140 175.942 176.000 0.136 0.000 0.999 336 Q CA -0.279 55.562 55.803 0.064 0.000 0.886 336 Q CB 0.347 29.090 28.738 0.009 0.000 1.243 336 Q HN 0.371 nan 8.270 nan 0.000 0.415 337 L N 3.352 124.663 121.223 0.147 0.000 2.319 337 L HA 0.227 4.567 4.340 -0.000 0.000 0.280 337 L C -0.632 176.275 176.870 0.061 0.000 1.099 337 L CA -0.360 54.580 54.840 0.166 0.000 0.828 337 L CB 0.941 43.094 42.059 0.156 0.000 1.150 337 L HN 0.388 nan 8.230 nan 0.000 0.442 338 V N 4.580 124.503 119.914 0.016 0.000 2.313 338 V HA 0.620 4.740 4.120 -0.000 0.000 0.278 338 V C -2.396 173.662 176.094 -0.060 0.000 1.017 338 V CA -1.901 60.354 62.300 -0.076 0.000 0.823 338 V CB 0.425 32.207 31.823 -0.067 0.000 1.010 338 V HN 0.697 nan 8.190 nan 0.000 0.443 339 P HA 0.397 nan 4.420 nan 0.000 0.272 339 P C 0.188 177.458 177.300 -0.049 0.000 1.223 339 P CA -0.072 62.996 63.100 -0.053 0.000 0.784 339 P CB 1.309 32.952 31.700 -0.095 0.000 0.923 340 E N -0.915 119.278 120.200 -0.011 0.000 2.564 340 E HA 0.029 4.379 4.350 -0.000 0.000 0.203 340 E C 0.526 177.126 176.600 -0.000 0.000 0.867 340 E CA 0.257 56.651 56.400 -0.010 0.000 1.250 340 E CB 0.026 29.727 29.700 0.002 0.000 1.215 340 E HN 0.578 nan 8.360 nan 0.000 0.566 341 T N -0.465 114.098 114.554 0.014 0.000 2.770 341 T HA 0.126 4.476 4.350 -0.000 0.000 0.281 341 T C 1.168 175.881 174.700 0.021 0.000 0.981 341 T CA -0.573 61.538 62.100 0.018 0.000 0.955 341 T CB 1.037 69.920 68.868 0.026 0.000 1.060 341 T HN -0.170 nan 8.240 nan 0.000 0.531 342 E N 0.881 121.095 120.200 0.022 0.000 2.038 342 E HA -0.147 4.203 4.350 -0.000 0.000 0.195 342 E C 1.817 178.440 176.600 0.039 0.000 1.000 342 E CA 1.613 58.029 56.400 0.026 0.000 0.803 342 E CB -0.546 29.168 29.700 0.023 0.000 0.750 342 E HN 0.695 nan 8.360 nan 0.000 0.448 343 D N 0.903 121.330 120.400 0.044 0.000 2.178 343 D HA -0.112 4.528 4.640 -0.000 0.000 0.202 343 D C 1.799 178.147 176.300 0.081 0.000 0.974 343 D CA 0.809 54.844 54.000 0.058 0.000 0.841 343 D CB -0.270 40.562 40.800 0.054 0.000 0.953 343 D HN 0.335 nan 8.370 nan 0.000 0.478 344 E N 0.403 120.649 120.200 0.078 0.000 2.150 344 E HA -0.096 4.254 4.350 -0.000 0.000 0.193 344 E C 1.858 178.538 176.600 0.132 0.000 0.985 344 E CA 0.686 57.150 56.400 0.106 0.000 0.814 344 E CB 0.091 29.839 29.700 0.080 0.000 0.752 344 E HN 0.250 nan 8.360 nan 0.000 0.466 345 K N 0.853 121.303 120.400 0.082 0.000 2.103 345 K HA -0.110 4.209 4.320 -0.000 0.000 0.204 345 K C 2.130 178.813 176.600 0.139 0.000 1.052 345 K CA 0.827 57.162 56.287 0.080 0.000 0.945 345 K CB 0.032 32.545 32.500 0.021 0.000 0.722 345 K HN -0.077 nan 8.250 nan 0.000 0.443 346 K N 1.310 121.773 120.400 0.105 0.000 2.001 346 K HA -0.118 4.202 4.320 -0.000 0.000 0.208 346 K C 2.102 178.768 176.600 0.109 0.000 1.048 346 K CA 1.245 57.588 56.287 0.092 0.000 0.932 346 K CB 0.070 32.609 32.500 0.065 0.000 0.715 346 K HN -0.020 nan 8.250 nan 0.000 0.437 347 R N -0.523 120.052 120.500 0.125 0.000 2.127 347 R HA -0.147 4.193 4.340 -0.000 0.000 0.238 347 R C 2.268 178.648 176.300 0.133 0.000 1.134 347 R CA 1.551 57.724 56.100 0.121 0.000 0.975 347 R CB -0.361 30.025 30.300 0.144 0.000 0.865 347 R HN 0.256 nan 8.270 nan 0.000 0.447 348 F N 1.824 121.816 119.950 0.069 0.000 2.134 348 F HA -0.201 4.326 4.527 -0.000 0.000 0.299 348 F C 2.353 178.188 175.800 0.058 0.000 1.097 348 F CA 1.654 59.730 58.000 0.127 0.000 1.264 348 F CB -0.042 39.037 39.000 0.132 0.000 1.001 348 F HN -0.095 nan 8.300 nan 0.000 0.479 349 E N 0.725 121.083 120.200 0.263 0.000 2.031 349 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 349 E C 2.048 178.598 176.600 -0.083 0.000 0.994 349 E CA 2.019 58.484 56.400 0.108 0.000 0.800 349 E CB -0.320 29.441 29.700 0.101 0.000 0.752 349 E HN 0.547 nan 8.360 nan 0.000 0.447 350 E N -0.836 119.314 120.200 -0.083 0.000 2.118 350 E HA -0.153 4.197 4.350 -0.000 0.000 0.195 350 E C 2.037 178.445 176.600 -0.320 0.000 0.992 350 E CA 0.951 57.257 56.400 -0.157 0.000 0.804 350 E CB -0.331 29.308 29.700 -0.102 0.000 0.741 350 E HN 0.412 nan 8.360 nan 0.000 0.458 351 G N 1.683 110.238 108.800 -0.408 0.000 2.421 351 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.216 351 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.216 351 G C 1.464 175.682 174.900 -1.136 0.000 1.171 351 G CA 0.845 45.542 45.100 -0.672 0.000 0.775 351 G HN 0.129 nan 8.290 nan 0.000 0.543 352 K N 0.410 120.032 120.400 -1.296 0.000 2.074 352 K HA -0.073 4.247 4.320 -0.000 0.000 0.209 352 K C 2.592 178.910 176.600 -0.470 0.000 1.048 352 K CA 1.533 57.160 56.287 -1.101 0.000 0.926 352 K CB -0.654 31.584 32.500 -0.437 0.000 0.713 352 K HN 0.237 nan 8.250 nan 0.000 0.444 353 G N 1.112 109.708 108.800 -0.339 0.000 2.514 353 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.217 353 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.217 353 G C 1.450 176.221 174.900 -0.215 0.000 1.198 353 G CA 0.911 45.885 45.100 -0.210 0.000 0.780 353 G HN 0.326 nan 8.290 nan 0.000 0.565 354 R N -1.040 119.294 120.500 -0.277 0.000 2.120 354 R HA -0.096 4.244 4.340 -0.000 0.000 0.234 354 R C 2.307 178.498 176.300 -0.182 0.000 1.123 354 R CA 1.284 57.240 56.100 -0.240 0.000 0.975 354 R CB -0.491 29.610 30.300 -0.332 0.000 0.866 354 R HN 0.550 nan 8.270 nan 0.000 0.446 355 Y N 1.547 121.633 120.300 -0.356 0.000 2.133 355 Y HA -0.169 4.381 4.550 -0.000 0.000 0.287 355 Y C 1.918 177.731 175.900 -0.145 0.000 1.134 355 Y CA 1.406 59.363 58.100 -0.239 0.000 1.133 355 Y CB -0.334 37.939 38.460 -0.312 0.000 0.987 355 Y HN -0.092 nan 8.280 nan 0.000 0.502 356 L N -0.003 121.099 121.223 -0.201 0.000 2.012 356 L HA -0.298 4.042 4.340 -0.000 0.000 0.210 356 L C 2.599 179.342 176.870 -0.213 0.000 1.073 356 L CA 1.911 56.620 54.840 -0.220 0.000 0.748 356 L CB -0.783 41.224 42.059 -0.086 0.000 0.891 356 L HN 0.273 nan 8.230 nan 0.000 0.431 357 Q N -0.649 119.053 119.800 -0.163 0.000 2.096 357 Q HA -0.248 4.092 4.340 -0.000 0.000 0.204 357 Q C 2.322 178.235 176.000 -0.145 0.000 0.982 357 Q CA 1.788 57.512 55.803 -0.132 0.000 0.850 357 Q CB -0.154 28.520 28.738 -0.108 0.000 0.901 357 Q HN 0.494 nan 8.270 nan 0.000 0.422 358 M N -0.016 119.478 119.600 -0.177 0.000 2.159 358 M HA -0.197 4.283 4.480 -0.000 0.000 0.263 358 M C 2.579 178.769 176.300 -0.184 0.000 1.063 358 M CA 1.922 57.125 55.300 -0.161 0.000 1.110 358 M CB -0.270 32.242 32.600 -0.146 0.000 1.374 358 M HN 0.176 nan 8.290 nan 0.000 0.411 359 K N 0.640 120.875 120.400 -0.274 0.000 2.057 359 K HA 0.183 4.503 4.320 -0.000 0.000 0.207 359 K C 1.231 177.743 176.600 -0.146 0.000 1.049 359 K CA 1.383 57.526 56.287 -0.241 0.000 0.931 359 K CB -1.364 30.936 32.500 -0.334 0.000 0.714 359 K HN 0.522 nan 8.250 nan 0.000 0.440 360 A N 0.000 122.740 122.820 -0.133 0.000 2.254 360 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 360 A CA 0.000 51.983 52.037 -0.090 0.000 0.836 360 A CB 0.000 18.952 19.000 -0.081 0.000 0.831 360 A HN 0.000 nan 8.150 nan 0.000 0.486