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 3fw2_1_C DATA FIRST_RESID 213 DATA SEQUENCE AKSEIGKYAP FFSLPNAKGE KITRSSDAFK QKSLLINFWA SWNDSISQKQ DATA SEQUENCE SNSELREIYK KYKKNKYIGX LGISLDVDKQ QWKDAIKRDT LDWEQVCDFG DATA SEQUENCE GLNSEVAKQY SIYKIPANIL LSSDGKILAK NLRGEELKKK IENIVEEA 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 213 A HA 0.000 nan 4.320 nan 0.000 0.244 213 A C 0.000 177.570 177.584 -0.024 0.000 1.274 213 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 213 A CB 0.000 18.994 19.000 -0.011 0.000 0.831 214 K N 1.197 121.575 120.400 -0.036 0.000 2.365 214 K HA -0.001 4.319 4.320 -0.000 0.000 0.199 214 K C 0.682 177.225 176.600 -0.094 0.000 1.045 214 K CA 1.455 57.709 56.287 -0.054 0.000 0.962 214 K CB -0.027 32.435 32.500 -0.062 0.000 0.759 214 K HN 0.576 nan 8.250 nan 0.000 0.469 215 S N 0.563 116.205 115.700 -0.095 0.000 2.558 215 S HA 0.167 4.637 4.470 -0.000 0.000 0.238 215 S C -0.840 173.743 174.600 -0.027 0.000 1.183 215 S CA -0.974 57.162 58.200 -0.106 0.000 1.185 215 S CB 0.027 63.126 63.200 -0.169 0.000 1.003 215 S HN 0.187 nan 8.310 nan 0.000 0.478 216 E N 1.064 121.252 120.200 -0.021 0.000 2.250 216 E HA 0.516 4.866 4.350 -0.000 0.000 0.269 216 E C -0.304 176.290 176.600 -0.010 0.000 1.018 216 E CA -1.286 55.111 56.400 -0.006 0.000 0.873 216 E CB 0.623 30.317 29.700 -0.009 0.000 1.134 216 E HN 0.113 nan 8.360 nan 0.000 0.403 217 I N 1.873 122.441 120.570 -0.002 0.000 2.906 217 I HA -0.039 4.131 4.170 -0.000 0.000 0.302 217 I C 1.619 177.715 176.117 -0.036 0.000 1.220 217 I CA 1.556 62.851 61.300 -0.009 0.000 1.441 217 I CB -0.851 37.147 38.000 -0.004 0.000 1.336 217 I HN 1.051 nan 8.210 nan 0.000 0.565 218 G N 5.517 114.283 108.800 -0.056 0.000 2.253 218 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.251 218 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.251 218 G C 0.622 175.417 174.900 -0.176 0.000 0.998 218 G CA -0.116 44.920 45.100 -0.106 0.000 0.621 218 G HN 0.557 nan 8.290 nan 0.000 0.524 219 K N -0.216 120.110 120.400 -0.123 0.000 2.138 219 K HA 0.451 4.771 4.320 -0.000 0.000 0.251 219 K C -0.240 176.282 176.600 -0.129 0.000 1.015 219 K CA -0.461 55.747 56.287 -0.132 0.000 0.917 219 K CB 0.527 33.000 32.500 -0.046 0.000 1.021 219 K HN 0.141 nan 8.250 nan 0.000 0.485 220 Y N 0.389 120.696 120.300 0.012 0.000 2.319 220 Y HA 0.149 4.699 4.550 -0.000 0.000 0.328 220 Y C 0.687 176.600 175.900 0.021 0.000 1.133 220 Y CA -0.463 57.653 58.100 0.027 0.000 1.265 220 Y CB 0.730 39.208 38.460 0.029 0.000 1.218 220 Y HN 0.587 nan 8.280 nan 0.000 0.508 221 A N 6.064 129.027 122.820 0.238 0.000 2.546 221 A HA 0.267 4.587 4.320 -0.000 0.000 0.243 221 A C -2.279 175.388 177.584 0.138 0.000 1.063 221 A CA -1.213 50.923 52.037 0.166 0.000 0.757 221 A CB -0.708 18.484 19.000 0.319 0.000 0.991 221 A HN 0.519 nan 8.150 nan 0.000 0.503 222 P HA 0.048 nan 4.420 nan 0.000 0.265 222 P C -0.154 177.329 177.300 0.305 0.000 1.187 222 P CA 0.114 63.260 63.100 0.077 0.000 0.766 222 P CB 0.168 31.799 31.700 -0.114 0.000 0.820 223 F N 4.927 124.947 119.950 0.117 0.000 2.563 223 F HA 0.336 4.863 4.527 -0.000 0.000 0.363 223 F C -0.172 175.751 175.800 0.205 0.000 1.123 223 F CA 0.266 58.301 58.000 0.059 0.000 1.307 223 F CB -0.070 38.933 39.000 0.005 0.000 1.115 223 F HN 0.242 nan 8.300 nan 0.000 0.592 224 F N 2.444 121.941 119.950 -0.756 0.000 2.613 224 F HA 0.638 5.165 4.527 -0.000 0.000 0.310 224 F C -1.117 174.086 175.800 -0.995 0.000 1.085 224 F CA -1.222 56.402 58.000 -0.627 0.000 0.945 224 F CB 1.411 40.281 39.000 -0.218 0.000 1.298 224 F HN 0.356 nan 8.300 nan 0.000 0.455 225 S N 3.309 118.805 115.700 -0.340 0.000 2.775 225 S HA 0.755 5.225 4.470 -0.000 0.000 0.277 225 S C -1.694 172.930 174.600 0.039 0.000 1.156 225 S CA -0.406 57.701 58.200 -0.155 0.000 1.081 225 S CB 0.343 63.517 63.200 -0.042 0.000 1.054 225 S HN 0.754 nan 8.310 nan 0.000 0.482 226 L N 5.788 127.067 121.223 0.093 0.000 2.401 226 L HA 0.653 4.993 4.340 -0.000 0.000 0.266 226 L C -2.386 174.490 176.870 0.011 0.000 0.991 226 L CA -2.393 52.454 54.840 0.011 0.000 0.818 226 L CB 2.894 44.919 42.059 -0.055 0.000 1.321 226 L HN 0.433 nan 8.230 nan 0.000 0.413 227 P HA 0.130 nan 4.420 nan 0.000 0.280 227 P C -1.233 176.107 177.300 0.065 0.000 1.244 227 P CA -0.409 62.703 63.100 0.019 0.000 0.784 227 P CB 0.894 32.602 31.700 0.014 0.000 0.913 228 N N 2.234 121.024 118.700 0.149 0.000 2.381 228 N HA 0.145 4.885 4.740 -0.000 0.000 0.289 228 N C 1.215 176.939 175.510 0.357 0.000 1.288 228 N CA -0.297 52.904 53.050 0.251 0.000 0.960 228 N CB -0.807 37.780 38.487 0.168 0.000 1.116 228 N HN 0.302 nan 8.380 nan 0.000 0.557 229 A N -0.793 122.212 122.820 0.308 0.000 2.015 229 A HA -0.071 4.249 4.320 -0.000 0.000 0.219 229 A C 1.707 179.397 177.584 0.177 0.000 1.163 229 A CA 1.049 53.236 52.037 0.249 0.000 0.646 229 A CB -0.590 18.365 19.000 -0.074 0.000 0.806 229 A HN 0.695 nan 8.150 nan 0.000 0.448 230 K N -1.383 119.090 120.400 0.122 0.000 2.444 230 K HA 0.195 4.515 4.320 -0.000 0.000 0.193 230 K C 1.067 177.727 176.600 0.101 0.000 1.024 230 K CA 0.461 56.802 56.287 0.089 0.000 1.077 230 K CB -0.035 32.498 32.500 0.055 0.000 0.833 230 K HN 0.621 nan 8.250 nan 0.000 0.517 231 G N 1.899 110.779 108.800 0.135 0.000 2.179 231 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.260 231 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.260 231 G C -0.325 174.628 174.900 0.088 0.000 0.977 231 G CA -0.066 45.104 45.100 0.116 0.000 0.641 231 G HN 0.374 nan 8.290 nan 0.000 0.533 232 E N 1.049 121.298 120.200 0.082 0.000 2.384 232 E HA 0.234 4.584 4.350 -0.000 0.000 0.266 232 E C 0.092 176.736 176.600 0.073 0.000 1.012 232 E CA -0.082 56.358 56.400 0.066 0.000 0.901 232 E CB 0.634 30.365 29.700 0.053 0.000 0.967 232 E HN 0.085 nan 8.360 nan 0.000 0.435 233 K N 3.261 123.700 120.400 0.066 0.000 2.316 233 K HA 0.245 4.565 4.320 -0.000 0.000 0.289 233 K C -0.018 176.630 176.600 0.079 0.000 1.070 233 K CA -0.298 56.031 56.287 0.069 0.000 0.928 233 K CB 0.441 32.981 32.500 0.067 0.000 1.039 233 K HN 0.353 nan 8.250 nan 0.000 0.480 234 I N 3.133 123.768 120.570 0.109 0.000 2.359 234 I HA 0.205 4.375 4.170 -0.000 0.000 0.294 234 I C 1.045 177.252 176.117 0.151 0.000 0.987 234 I CA -0.309 61.089 61.300 0.163 0.000 1.225 234 I CB 1.150 39.298 38.000 0.247 0.000 1.366 234 I HN 0.585 nan 8.210 nan 0.000 0.466 235 T N 2.672 117.269 114.554 0.073 0.000 2.858 235 T HA 0.476 4.826 4.350 -0.000 0.000 0.285 235 T C 1.059 175.734 174.700 -0.042 0.000 1.052 235 T CA -0.795 61.172 62.100 -0.222 0.000 1.009 235 T CB 1.785 70.515 68.868 -0.230 0.000 1.241 235 T HN 0.530 nan 8.240 nan 0.000 0.542 236 R N 0.168 120.498 120.500 -0.282 0.000 2.200 236 R HA -0.027 4.313 4.340 -0.000 0.000 0.234 236 R C 1.857 178.226 176.300 0.115 0.000 1.127 236 R CA 1.466 57.555 56.100 -0.019 0.000 0.989 236 R CB -0.387 29.861 30.300 -0.086 0.000 0.869 236 R HN 0.561 nan 8.270 nan 0.000 0.459 237 S N 0.027 115.765 115.700 0.063 0.000 2.556 237 S HA 0.099 4.569 4.470 -0.000 0.000 0.216 237 S C 0.324 174.971 174.600 0.079 0.000 0.970 237 S CA -0.254 57.991 58.200 0.076 0.000 0.912 237 S CB 0.547 63.776 63.200 0.049 0.000 0.790 237 S HN 0.141 nan 8.310 nan 0.000 0.504 238 S N 2.667 118.429 115.700 0.103 0.000 2.566 238 S HA 0.012 4.482 4.470 -0.000 0.000 0.280 238 S C 0.829 175.410 174.600 -0.032 0.000 1.343 238 S CA -0.332 57.889 58.200 0.035 0.000 1.036 238 S CB 0.276 63.497 63.200 0.035 0.000 0.866 238 S HN 0.295 nan 8.310 nan 0.000 0.526 239 D N 1.951 122.310 120.400 -0.068 0.000 2.190 239 D HA -0.117 4.523 4.640 -0.000 0.000 0.200 239 D C 1.933 178.142 176.300 -0.152 0.000 0.992 239 D CA 1.420 55.372 54.000 -0.079 0.000 0.854 239 D CB -0.395 40.366 40.800 -0.066 0.000 0.936 239 D HN 0.604 nan 8.370 nan 0.000 0.462 240 A N -0.647 121.968 122.820 -0.341 0.000 2.067 240 A HA -0.091 4.229 4.320 -0.000 0.000 0.219 240 A C 1.309 178.616 177.584 -0.461 0.000 1.158 240 A CA 0.969 52.680 52.037 -0.543 0.000 0.661 240 A CB -0.296 18.118 19.000 -0.977 0.000 0.801 240 A HN 0.193 nan 8.150 nan 0.000 0.452 241 F N -1.235 118.743 119.950 0.047 0.000 2.789 241 F HA 0.329 4.856 4.527 -0.000 0.000 0.320 241 F C 0.742 176.565 175.800 0.038 0.000 1.079 241 F CA -0.863 57.167 58.000 0.050 0.000 1.205 241 F CB -0.113 38.927 39.000 0.067 0.000 1.046 241 F HN -0.093 nan 8.300 nan 0.000 0.586 242 K N 2.202 122.702 120.400 0.166 0.000 2.484 242 K HA -0.034 4.286 4.320 -0.000 0.000 0.280 242 K C 0.520 177.175 176.600 0.091 0.000 1.013 242 K CA 0.601 56.955 56.287 0.111 0.000 1.029 242 K CB 0.214 32.751 32.500 0.063 0.000 0.902 242 K HN 0.194 nan 8.250 nan 0.000 0.481 243 Q N -0.157 119.697 119.800 0.090 0.000 2.424 243 Q HA -0.213 4.127 4.340 -0.000 0.000 0.234 243 Q C -1.013 175.048 176.000 0.103 0.000 0.748 243 Q CA 1.463 57.316 55.803 0.084 0.000 1.286 243 Q CB -1.452 27.324 28.738 0.062 0.000 1.494 243 Q HN 0.647 nan 8.270 nan 0.000 0.683 244 K N 0.401 120.873 120.400 0.120 0.000 2.267 244 K HA 0.605 4.925 4.320 -0.000 0.000 0.246 244 K C 0.068 176.739 176.600 0.117 0.000 0.954 244 K CA -0.567 55.798 56.287 0.131 0.000 0.824 244 K CB 1.515 34.102 32.500 0.146 0.000 1.167 244 K HN -0.088 nan 8.250 nan 0.000 0.431 245 S N 1.020 116.780 115.700 0.102 0.000 2.584 245 S HA 0.181 4.651 4.470 -0.000 0.000 0.270 245 S C -0.620 174.000 174.600 0.034 0.000 1.346 245 S CA -0.384 57.853 58.200 0.061 0.000 1.018 245 S CB 0.247 63.469 63.200 0.038 0.000 0.899 245 S HN 0.360 nan 8.310 nan 0.000 0.542 246 L N 2.902 124.120 121.223 -0.007 0.000 2.441 246 L HA 0.574 4.914 4.340 -0.000 0.000 0.270 246 L C -1.425 175.387 176.870 -0.097 0.000 0.973 246 L CA -0.562 54.227 54.840 -0.085 0.000 0.842 246 L CB 1.571 43.545 42.059 -0.141 0.000 1.239 246 L HN 0.563 nan 8.230 nan 0.000 0.406 247 L N 6.442 127.586 121.223 -0.132 0.000 2.257 247 L HA 0.607 4.947 4.340 -0.000 0.000 0.290 247 L C -0.941 175.811 176.870 -0.198 0.000 1.044 247 L CA 0.195 54.951 54.840 -0.139 0.000 0.810 247 L CB 0.700 42.668 42.059 -0.152 0.000 1.193 247 L HN 0.543 nan 8.230 nan 0.000 0.425 248 I N 6.366 126.821 120.570 -0.192 0.000 2.339 248 I HA 0.359 4.529 4.170 -0.000 0.000 0.290 248 I C -0.504 175.443 176.117 -0.283 0.000 0.994 248 I CA -0.619 60.488 61.300 -0.321 0.000 1.191 248 I CB 1.231 38.962 38.000 -0.449 0.000 1.343 248 I HN 0.688 nan 8.210 nan 0.000 0.458 249 N N 6.643 125.183 118.700 -0.266 0.000 2.362 249 N HA 0.437 5.177 4.740 -0.000 0.000 0.298 249 N C -1.556 173.866 175.510 -0.147 0.000 1.048 249 N CA -0.470 52.521 53.050 -0.099 0.000 0.858 249 N CB 2.010 40.504 38.487 0.011 0.000 1.218 249 N HN 0.224 nan 8.380 nan 0.000 0.488 250 F N 1.679 121.669 119.950 0.067 0.000 2.443 250 F HA 0.598 5.125 4.527 -0.000 0.000 0.335 250 F C 0.196 176.092 175.800 0.160 0.000 1.104 250 F CA -0.554 57.478 58.000 0.053 0.000 1.013 250 F CB 1.244 40.192 39.000 -0.087 0.000 1.136 250 F HN 0.550 nan 8.300 nan 0.000 0.470 251 W N 1.469 122.777 121.300 0.013 0.000 2.923 251 W HA 0.860 5.520 4.660 -0.000 0.000 0.373 251 W C -2.200 174.189 176.519 -0.218 0.000 1.205 251 W CA -1.867 55.421 57.345 -0.096 0.000 1.180 251 W CB 1.155 30.578 29.460 -0.061 0.000 1.477 251 W HN 0.777 nan 8.180 nan 0.000 0.581 252 A N 0.599 123.120 122.820 -0.499 0.000 2.589 252 A HA 0.493 4.813 4.320 -0.000 0.000 0.296 252 A C 0.516 177.761 177.584 -0.566 0.000 1.062 252 A CA 0.138 51.573 52.037 -1.004 0.000 0.686 252 A CB 1.197 19.287 19.000 -1.516 0.000 1.282 252 A HN 1.239 nan 8.150 nan 0.000 0.404 253 S N 0.901 116.348 115.700 -0.421 0.000 2.419 253 S HA -0.147 4.323 4.470 -0.000 0.000 0.233 253 S C 1.459 176.094 174.600 0.059 0.000 1.016 253 S CA 1.648 59.895 58.200 0.078 0.000 0.974 253 S CB -0.619 62.691 63.200 0.184 0.000 0.786 253 S HN 1.184 nan 8.310 nan 0.000 0.492 254 W N 1.456 122.800 121.300 0.074 0.000 2.800 254 W HA 0.282 4.942 4.660 -0.000 0.000 0.249 254 W C 0.497 177.059 176.519 0.072 0.000 1.294 254 W CA 0.072 57.453 57.345 0.060 0.000 1.402 254 W CB -0.844 28.632 29.460 0.027 0.000 1.126 254 W HN 0.335 nan 8.180 nan 0.000 0.652 255 N N 3.061 121.705 118.700 -0.094 0.000 3.234 255 N HA -0.004 4.736 4.740 -0.000 0.000 0.272 255 N C -0.529 175.011 175.510 0.049 0.000 1.254 255 N CA -0.125 52.921 53.050 -0.006 0.000 1.087 255 N CB -0.303 38.001 38.487 -0.306 0.000 1.356 255 N HN 0.009 nan 8.380 nan 0.000 0.511 256 D N -0.225 120.239 120.400 0.107 0.000 3.060 256 D HA 0.048 4.688 4.640 -0.000 0.000 0.245 256 D C -0.048 176.299 176.300 0.078 0.000 1.274 256 D CA -0.428 53.627 54.000 0.092 0.000 0.864 256 D CB -0.584 40.275 40.800 0.099 0.000 1.073 256 D HN 0.289 nan 8.370 nan 0.000 0.473 257 S N -1.106 114.638 115.700 0.074 0.000 2.669 257 S HA 0.332 4.802 4.470 -0.000 0.000 0.270 257 S C 1.437 176.068 174.600 0.051 0.000 1.225 257 S CA -0.878 57.363 58.200 0.068 0.000 0.991 257 S CB 1.012 64.255 63.200 0.073 0.000 0.987 257 S HN 0.120 nan 8.310 nan 0.000 0.552 258 I N 0.953 121.551 120.570 0.046 0.000 2.208 258 I HA -0.183 3.987 4.170 -0.000 0.000 0.245 258 I C 2.905 179.043 176.117 0.035 0.000 1.097 258 I CA 1.561 62.883 61.300 0.037 0.000 1.363 258 I CB -0.520 37.500 38.000 0.034 0.000 1.051 258 I HN 0.822 nan 8.210 nan 0.000 0.413 259 S N -0.033 115.691 115.700 0.040 0.000 2.368 259 S HA -0.277 4.193 4.470 -0.000 0.000 0.225 259 S C 2.010 176.631 174.600 0.035 0.000 1.030 259 S CA 1.726 59.948 58.200 0.037 0.000 0.999 259 S CB -0.156 63.069 63.200 0.042 0.000 0.844 259 S HN 0.388 nan 8.310 nan 0.000 0.459 260 Q N 1.175 121.000 119.800 0.041 0.000 2.079 260 Q HA 0.004 4.344 4.340 -0.000 0.000 0.200 260 Q C 1.962 177.977 176.000 0.025 0.000 0.974 260 Q CA 1.741 57.569 55.803 0.043 0.000 0.840 260 Q CB -0.251 28.523 28.738 0.060 0.000 0.898 260 Q HN 0.508 nan 8.270 nan 0.000 0.430 261 K N -0.414 120.000 120.400 0.024 0.000 2.103 261 K HA -0.231 4.089 4.320 -0.000 0.000 0.207 261 K C 2.128 178.735 176.600 0.013 0.000 1.048 261 K CA 1.468 57.763 56.287 0.014 0.000 0.930 261 K CB -0.085 32.425 32.500 0.017 0.000 0.716 261 K HN 0.179 nan 8.250 nan 0.000 0.444 262 Q N 0.928 120.738 119.800 0.017 0.000 2.079 262 Q HA -0.130 4.210 4.340 -0.000 0.000 0.200 262 Q C 2.118 178.124 176.000 0.009 0.000 0.974 262 Q CA 1.978 57.789 55.803 0.014 0.000 0.840 262 Q CB -0.393 28.355 28.738 0.017 0.000 0.898 262 Q HN 0.164 nan 8.270 nan 0.000 0.430 263 S N -0.158 115.549 115.700 0.011 0.000 2.359 263 S HA -0.183 4.287 4.470 -0.000 0.000 0.224 263 S C 1.677 176.276 174.600 -0.001 0.000 1.035 263 S CA 1.585 59.788 58.200 0.004 0.000 1.018 263 S CB -0.456 62.754 63.200 0.017 0.000 0.876 263 S HN 0.540 nan 8.310 nan 0.000 0.448 264 N N 1.342 120.047 118.700 0.009 0.000 2.104 264 N HA -0.024 4.716 4.740 -0.000 0.000 0.190 264 N C 1.978 177.514 175.510 0.043 0.000 1.024 264 N CA 1.495 54.566 53.050 0.035 0.000 0.853 264 N CB -0.954 37.528 38.487 -0.008 0.000 1.008 264 N HN 0.396 nan 8.380 nan 0.000 0.424 265 S N 1.093 116.806 115.700 0.020 0.000 2.370 265 S HA -0.136 4.334 4.470 -0.000 0.000 0.226 265 S C 1.744 176.349 174.600 0.008 0.000 1.033 265 S CA 1.132 59.343 58.200 0.019 0.000 1.011 265 S CB -0.206 63.001 63.200 0.012 0.000 0.852 265 S HN 0.466 nan 8.310 nan 0.000 0.457 266 E N 0.733 120.928 120.200 -0.009 0.000 2.072 266 E HA -0.032 4.318 4.350 -0.000 0.000 0.190 266 E C 2.089 178.648 176.600 -0.067 0.000 0.982 266 E CA 0.785 57.169 56.400 -0.026 0.000 0.803 266 E CB -0.248 29.436 29.700 -0.027 0.000 0.755 266 E HN 0.410 nan 8.360 nan 0.000 0.453 267 L N 0.585 121.736 121.223 -0.119 0.000 2.093 267 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 267 L C 2.570 179.247 176.870 -0.322 0.000 1.085 267 L CA 0.983 55.625 54.840 -0.330 0.000 0.755 267 L CB -0.285 41.493 42.059 -0.469 0.000 0.904 267 L HN 0.037 nan 8.230 nan 0.000 0.435 268 R N -0.292 120.186 120.500 -0.038 0.000 2.096 268 R HA -0.139 4.201 4.340 -0.000 0.000 0.235 268 R C 2.165 178.522 176.300 0.095 0.000 1.127 268 R CA 0.939 57.128 56.100 0.149 0.000 0.968 268 R CB -0.164 30.252 30.300 0.193 0.000 0.861 268 R HN 0.302 nan 8.270 nan 0.000 0.440 269 E N 0.571 120.789 120.200 0.030 0.000 2.106 269 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 269 E C 1.999 178.610 176.600 0.019 0.000 0.984 269 E CA 0.771 57.182 56.400 0.018 0.000 0.806 269 E CB -0.048 29.656 29.700 0.006 0.000 0.750 269 E HN 0.233 nan 8.360 nan 0.000 0.458 270 I N 0.178 120.762 120.570 0.022 0.000 2.252 270 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 270 I C 2.319 178.523 176.117 0.145 0.000 1.102 270 I CA 1.018 62.386 61.300 0.113 0.000 1.385 270 I CB -1.227 36.789 38.000 0.027 0.000 1.064 270 I HN 0.107 nan 8.210 nan 0.000 0.414 271 Y N 2.076 122.325 120.300 -0.085 0.000 2.200 271 Y HA -0.243 4.307 4.550 0.000 0.000 0.290 271 Y C 2.709 178.629 175.900 0.034 0.000 1.137 271 Y CA 1.996 60.086 58.100 -0.017 0.000 1.163 271 Y CB -0.269 38.201 38.460 0.016 0.000 0.988 271 Y HN 0.082 nan 8.280 nan 0.000 0.518 272 K N 0.440 120.833 120.400 -0.011 0.000 2.063 272 K HA -0.268 4.052 4.320 -0.000 0.000 0.208 272 K C 2.278 178.755 176.600 -0.204 0.000 1.048 272 K CA 2.030 58.252 56.287 -0.108 0.000 0.928 272 K CB -0.213 32.272 32.500 -0.026 0.000 0.713 272 K HN 0.299 nan 8.250 nan 0.000 0.442 273 K N -1.030 119.230 120.400 -0.232 0.000 2.186 273 K HA -0.089 4.231 4.320 -0.000 0.000 0.202 273 K C 0.605 176.875 176.600 -0.549 0.000 1.052 273 K CA 1.007 57.026 56.287 -0.447 0.000 0.965 273 K CB 0.201 32.308 32.500 -0.655 0.000 0.746 273 K HN 0.165 nan 8.250 nan 0.000 0.457 274 Y N 0.666 120.894 120.300 -0.121 0.000 2.612 274 Y HA 0.174 4.724 4.550 -0.000 0.000 0.250 274 Y C 1.077 176.888 175.900 -0.148 0.000 1.175 274 Y CA -0.527 57.517 58.100 -0.093 0.000 1.205 274 Y CB 0.545 38.981 38.460 -0.039 0.000 1.201 274 Y HN 0.039 nan 8.280 nan 0.000 0.532 275 K N 0.691 120.946 120.400 -0.241 0.000 2.160 275 K HA -0.171 4.149 4.320 -0.000 0.000 0.206 275 K C 0.880 177.416 176.600 -0.107 0.000 1.047 275 K CA 1.764 57.817 56.287 -0.390 0.000 0.930 275 K CB -0.166 31.789 32.500 -0.908 0.000 0.720 275 K HN 0.150 nan 8.250 nan 0.000 0.450 276 K N 1.073 121.429 120.400 -0.074 0.000 2.437 276 K HA 0.122 4.442 4.320 -0.000 0.000 0.205 276 K C -0.217 176.378 176.600 -0.008 0.000 1.026 276 K CA -0.370 55.899 56.287 -0.029 0.000 1.153 276 K CB 0.251 32.724 32.500 -0.044 0.000 0.863 276 K HN 0.201 nan 8.250 nan 0.000 0.502 277 N N 2.130 120.853 118.700 0.038 0.000 2.513 277 N HA -0.048 4.692 4.740 -0.000 0.000 0.268 277 N C 0.634 176.107 175.510 -0.062 0.000 1.180 277 N CA 0.368 53.447 53.050 0.048 0.000 0.948 277 N CB 1.014 39.617 38.487 0.193 0.000 1.083 277 N HN 0.073 nan 8.380 nan 0.000 0.455 278 K N 2.974 123.223 120.400 -0.253 0.000 2.362 278 K HA -0.117 4.203 4.320 -0.000 0.000 0.200 278 K C 0.291 176.532 176.600 -0.599 0.000 1.046 278 K CA 1.387 57.366 56.287 -0.514 0.000 0.952 278 K CB 0.115 32.125 32.500 -0.817 0.000 0.753 278 K HN 0.593 nan 8.250 nan 0.000 0.466 279 Y N -0.830 119.496 120.300 0.042 0.000 2.430 279 Y HA 0.294 4.844 4.550 -0.000 0.000 0.248 279 Y C -0.045 175.860 175.900 0.010 0.000 1.108 279 Y CA -0.806 57.309 58.100 0.024 0.000 1.264 279 Y CB 0.760 39.224 38.460 0.007 0.000 1.172 279 Y HN -0.032 nan 8.280 nan 0.000 0.520 280 I N -0.051 120.587 120.570 0.113 0.000 2.569 280 I HA 0.756 4.926 4.170 -0.000 0.000 0.290 280 I C -0.063 176.110 176.117 0.094 0.000 1.088 280 I CA -0.712 60.618 61.300 0.051 0.000 1.047 280 I CB 1.401 39.352 38.000 -0.081 0.000 1.237 280 I HN 0.042 nan 8.210 nan 0.000 0.421 284 G N 5.225 114.176 108.800 0.252 0.000 2.325 284 G HA2 0.613 4.573 3.960 -0.000 0.000 0.298 284 G HA3 0.613 4.573 3.960 -0.000 0.000 0.298 284 G C -0.650 174.315 174.900 0.109 0.000 1.134 284 G CA -0.375 44.862 45.100 0.228 0.000 0.876 284 G HN 0.594 nan 8.290 nan 0.000 0.452 285 I N 2.109 122.607 120.570 -0.119 0.000 2.355 285 I HA 0.228 4.398 4.170 -0.000 0.000 0.288 285 I C 0.444 176.404 176.117 -0.260 0.000 0.999 285 I CA -0.473 60.644 61.300 -0.306 0.000 1.163 285 I CB 1.784 39.353 38.000 -0.718 0.000 1.316 285 I HN 0.444 nan 8.210 nan 0.000 0.454 286 S N 6.203 121.655 115.700 -0.413 0.000 2.585 286 S HA 0.513 4.983 4.470 -0.000 0.000 0.277 286 S C 0.440 174.667 174.600 -0.622 0.000 1.241 286 S CA -0.593 57.072 58.200 -0.891 0.000 1.041 286 S CB 0.945 63.469 63.200 -1.126 0.000 0.987 286 S HN 0.599 nan 8.310 nan 0.000 0.512 287 L N 2.910 123.815 121.223 -0.529 0.000 2.791 287 L HA 0.312 4.652 4.340 -0.000 0.000 0.239 287 L C 0.326 177.105 176.870 -0.151 0.000 1.203 287 L CA -0.281 54.398 54.840 -0.267 0.000 1.002 287 L CB -0.197 41.795 42.059 -0.111 0.000 1.295 287 L HN 0.587 nan 8.230 nan 0.000 0.504 288 D N 0.744 120.954 120.400 -0.318 0.000 2.419 288 D HA -0.014 4.626 4.640 -0.000 0.000 0.236 288 D C 1.173 177.526 176.300 0.089 0.000 1.165 288 D CA 0.368 54.342 54.000 -0.043 0.000 0.882 288 D CB 2.480 43.212 40.800 -0.115 0.000 1.201 288 D HN 0.027 nan 8.370 nan 0.000 0.443 289 V N -1.545 118.488 119.914 0.199 0.000 3.644 289 V HA 0.153 4.273 4.120 -0.000 0.000 0.267 289 V C 0.478 176.654 176.094 0.136 0.000 1.277 289 V CA 0.238 62.642 62.300 0.172 0.000 1.096 289 V CB 0.533 32.412 31.823 0.093 0.000 0.828 289 V HN 0.382 nan 8.190 nan 0.000 0.446 290 D N 1.181 121.656 120.400 0.125 0.000 2.440 290 D HA 0.212 4.852 4.640 -0.000 0.000 0.239 290 D C 0.794 177.100 176.300 0.010 0.000 1.084 290 D CA -0.356 53.650 54.000 0.010 0.000 0.843 290 D CB 2.245 43.079 40.800 0.056 0.000 1.097 290 D HN 0.201 nan 8.370 nan 0.000 0.531 291 K N 2.943 123.155 120.400 -0.313 0.000 2.063 291 K HA -0.242 4.078 4.320 -0.000 0.000 0.208 291 K C 1.616 178.314 176.600 0.162 0.000 1.048 291 K CA 1.417 57.581 56.287 -0.205 0.000 0.928 291 K CB 0.262 32.364 32.500 -0.665 0.000 0.713 291 K HN 0.240 nan 8.250 nan 0.000 0.442 292 Q N 0.960 120.788 119.800 0.048 0.000 2.119 292 Q HA -0.130 4.210 4.340 -0.000 0.000 0.201 292 Q C 1.860 177.923 176.000 0.105 0.000 0.972 292 Q CA 1.675 57.517 55.803 0.066 0.000 0.847 292 Q CB 0.041 28.792 28.738 0.021 0.000 0.903 292 Q HN 0.398 nan 8.270 nan 0.000 0.433 293 Q N -1.483 118.395 119.800 0.130 0.000 2.124 293 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 293 Q C 1.568 177.705 176.000 0.228 0.000 0.977 293 Q CA 1.403 57.298 55.803 0.154 0.000 0.850 293 Q CB -0.375 28.458 28.738 0.158 0.000 0.901 293 Q HN 0.515 nan 8.270 nan 0.000 0.429 294 W N 1.877 123.220 121.300 0.073 0.000 2.354 294 W HA -0.166 4.494 4.660 -0.000 0.000 0.315 294 W C 1.558 178.166 176.519 0.148 0.000 1.206 294 W CA 1.398 58.801 57.345 0.098 0.000 1.290 294 W CB -0.083 29.451 29.460 0.124 0.000 1.152 294 W HN -0.121 nan 8.180 nan 0.000 0.489 295 K N -0.164 120.228 120.400 -0.012 0.000 2.057 295 K HA -0.189 4.131 4.320 -0.000 0.000 0.207 295 K C 1.606 178.113 176.600 -0.155 0.000 1.049 295 K CA 1.788 57.915 56.287 -0.267 0.000 0.931 295 K CB -0.487 31.934 32.500 -0.132 0.000 0.714 295 K HN 0.076 nan 8.250 nan 0.000 0.440 296 D N 0.732 121.110 120.400 -0.036 0.000 2.117 296 D HA -0.141 4.499 4.640 -0.000 0.000 0.197 296 D C 1.839 178.123 176.300 -0.026 0.000 0.987 296 D CA 1.351 55.338 54.000 -0.022 0.000 0.829 296 D CB -0.215 40.596 40.800 0.019 0.000 0.961 296 D HN 0.210 nan 8.370 nan 0.000 0.460 297 A N 0.659 123.497 122.820 0.030 0.000 1.902 297 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 297 A C 2.376 179.894 177.584 -0.111 0.000 1.181 297 A CA 0.811 52.874 52.037 0.043 0.000 0.623 297 A CB -0.720 18.456 19.000 0.293 0.000 0.818 297 A HN 0.191 nan 8.150 nan 0.000 0.443 298 I N -0.458 119.997 120.570 -0.190 0.000 2.208 298 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 298 I C 2.564 178.500 176.117 -0.303 0.000 1.097 298 I CA 1.999 63.080 61.300 -0.364 0.000 1.363 298 I CB -0.203 37.505 38.000 -0.487 0.000 1.051 298 I HN 0.415 nan 8.210 nan 0.000 0.413 299 K N 1.078 121.349 120.400 -0.216 0.000 2.007 299 K HA -0.200 4.120 4.320 -0.000 0.000 0.206 299 K C 2.430 178.952 176.600 -0.130 0.000 1.047 299 K CA 1.261 57.451 56.287 -0.161 0.000 0.937 299 K CB -0.116 32.312 32.500 -0.121 0.000 0.718 299 K HN 0.070 nan 8.250 nan 0.000 0.438 300 R N 0.271 120.709 120.500 -0.103 0.000 2.081 300 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 300 R C 0.644 176.889 176.300 -0.092 0.000 1.131 300 R CA 2.024 58.079 56.100 -0.075 0.000 0.960 300 R CB 0.011 30.285 30.300 -0.044 0.000 0.856 300 R HN 0.252 nan 8.270 nan 0.000 0.436 301 D N 0.168 120.484 120.400 -0.139 0.000 2.328 301 D HA -0.020 4.620 4.640 -0.000 0.000 0.221 301 D C -0.093 176.087 176.300 -0.200 0.000 1.072 301 D CA 1.100 55.004 54.000 -0.161 0.000 0.850 301 D CB 0.434 41.103 40.800 -0.217 0.000 0.922 301 D HN 0.408 nan 8.370 nan 0.000 0.516 302 T N -1.159 113.274 114.554 -0.202 0.000 3.720 302 T HA -0.265 4.085 4.350 -0.000 0.000 0.381 302 T C 0.205 174.692 174.700 -0.356 0.000 0.763 302 T CA 0.175 62.153 62.100 -0.203 0.000 1.957 302 T CB -2.590 66.225 68.868 -0.088 0.000 1.767 302 T HN 0.315 nan 8.240 nan 0.000 0.743 303 L N 1.056 121.917 121.223 -0.603 0.000 2.399 303 L HA 0.311 4.651 4.340 -0.000 0.000 0.257 303 L C 0.964 177.154 176.870 -1.132 0.000 1.236 303 L CA -0.514 53.608 54.840 -1.197 0.000 1.144 303 L CB 0.165 41.501 42.059 -1.206 0.000 1.379 303 L HN 0.269 nan 8.230 nan 0.000 0.414 304 D N 0.596 120.483 120.400 -0.856 0.000 2.349 304 D HA -0.023 4.617 4.640 -0.000 0.000 0.215 304 D C 0.587 176.556 176.300 -0.552 0.000 1.016 304 D CA 0.196 53.912 54.000 -0.474 0.000 0.870 304 D CB 0.137 40.895 40.800 -0.071 0.000 0.917 304 D HN 0.461 nan 8.370 nan 0.000 0.524 305 W N 1.500 122.293 121.300 -0.844 0.000 2.086 305 W HA 0.429 5.089 4.660 0.000 0.000 0.355 305 W C 0.721 177.109 176.519 -0.219 0.000 1.313 305 W CA -1.167 55.794 57.345 -0.640 0.000 1.358 305 W CB 0.209 29.301 29.460 -0.613 0.000 1.166 305 W HN -0.338 nan 8.180 nan 0.000 0.630 306 E N 1.254 121.545 120.200 0.153 0.000 2.437 306 E HA -0.002 4.348 4.350 -0.000 0.000 0.263 306 E C -0.665 175.980 176.600 0.074 0.000 1.030 306 E CA 0.494 56.968 56.400 0.123 0.000 0.934 306 E CB 0.458 30.347 29.700 0.314 0.000 0.943 306 E HN 0.347 nan 8.360 nan 0.000 0.444 307 Q N 2.110 121.948 119.800 0.063 0.000 2.323 307 Q HA 0.494 4.834 4.340 -0.000 0.000 0.271 307 Q C -1.047 175.177 176.000 0.372 0.000 1.048 307 Q CA -0.954 54.959 55.803 0.183 0.000 0.792 307 Q CB 1.758 30.540 28.738 0.073 0.000 1.280 307 Q HN 0.452 nan 8.270 nan 0.000 0.441 308 V N -1.745 118.365 119.914 0.327 0.000 3.001 308 V HA 0.946 5.066 4.120 -0.000 0.000 0.314 308 V C -0.702 175.242 176.094 -0.250 0.000 1.099 308 V CA -0.836 61.543 62.300 0.131 0.000 0.989 308 V CB 2.258 34.080 31.823 -0.001 0.000 1.040 308 V HN 0.913 nan 8.190 nan 0.000 0.434 309 C N 3.333 122.196 119.300 -0.728 0.000 3.146 309 C HA 0.602 5.062 4.460 -0.000 0.000 0.405 309 C C -0.205 173.964 174.990 -1.369 0.000 1.012 309 C CA 0.339 58.606 59.018 -1.251 0.000 1.217 309 C CB 1.311 27.716 27.740 -2.225 0.000 1.599 309 C HN 1.221 nan 8.230 nan 0.000 0.567 310 D N 2.292 122.094 120.400 -0.996 0.000 2.395 310 D HA 0.170 4.810 4.640 -0.000 0.000 0.213 310 D C 0.689 176.606 176.300 -0.638 0.000 1.110 310 D CA -0.120 53.424 54.000 -0.760 0.000 0.835 310 D CB -0.316 40.290 40.800 -0.323 0.000 0.965 310 D HN 0.591 nan 8.370 nan 0.000 0.505 311 F N -0.552 119.240 119.950 -0.263 0.000 2.953 311 F HA -0.170 4.357 4.527 0.000 0.000 0.292 311 F C 1.850 177.583 175.800 -0.111 0.000 0.747 311 F CA 0.377 58.262 58.000 -0.192 0.000 1.222 311 F CB -1.959 36.951 39.000 -0.149 0.000 1.457 311 F HN 0.253 nan 8.300 nan 0.000 0.383 312 G N -0.442 108.321 108.800 -0.062 0.000 2.484 312 G HA2 0.379 4.339 3.960 -0.000 0.000 0.218 312 G HA3 0.379 4.339 3.960 -0.000 0.000 0.218 312 G C 1.339 176.238 174.900 -0.003 0.000 1.130 312 G CA 0.898 45.987 45.100 -0.019 0.000 0.784 312 G HN 1.468 nan 8.290 nan 0.000 0.543 313 G N -0.363 108.431 108.800 -0.010 0.000 2.584 313 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.229 313 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.229 313 G C 0.831 175.760 174.900 0.047 0.000 1.320 313 G CA -0.073 45.055 45.100 0.046 0.000 0.891 313 G HN 0.430 nan 8.290 nan 0.000 0.573 314 L N 0.303 121.580 121.223 0.090 0.000 2.201 314 L HA 0.043 4.383 4.340 -0.000 0.000 0.212 314 L C 2.009 178.903 176.870 0.040 0.000 1.105 314 L CA 1.834 56.729 54.840 0.092 0.000 0.775 314 L CB -0.287 41.844 42.059 0.121 0.000 0.913 314 L HN 0.548 nan 8.230 nan 0.000 0.440 315 N N -1.011 117.704 118.700 0.025 0.000 2.328 315 N HA 0.046 4.786 4.740 -0.000 0.000 0.247 315 N C 0.157 175.675 175.510 0.015 0.000 1.165 315 N CA -0.284 52.776 53.050 0.018 0.000 0.873 315 N CB 0.654 39.149 38.487 0.013 0.000 1.125 315 N HN 0.152 nan 8.380 nan 0.000 0.513 316 S N -0.394 115.311 115.700 0.009 0.000 2.600 316 S HA 0.101 4.571 4.470 -0.000 0.000 0.265 316 S C 1.183 175.797 174.600 0.024 0.000 1.325 316 S CA -0.572 57.631 58.200 0.005 0.000 1.002 316 S CB 1.810 64.997 63.200 -0.022 0.000 0.921 316 S HN 0.186 nan 8.310 nan 0.000 0.554 317 E N -0.087 120.135 120.200 0.036 0.000 2.058 317 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 317 E C 1.926 178.588 176.600 0.103 0.000 0.997 317 E CA 1.439 57.879 56.400 0.066 0.000 0.801 317 E CB -0.235 29.513 29.700 0.080 0.000 0.746 317 E HN 0.556 nan 8.360 nan 0.000 0.450 318 V N 0.679 120.656 119.914 0.106 0.000 2.392 318 V HA -0.269 3.851 4.120 -0.000 0.000 0.249 318 V C 2.150 178.351 176.094 0.178 0.000 1.059 318 V CA 2.120 64.531 62.300 0.185 0.000 1.051 318 V CB -0.368 31.505 31.823 0.083 0.000 0.658 318 V HN 0.416 nan 8.190 nan 0.000 0.455 319 A N -0.687 122.168 122.820 0.058 0.000 1.930 319 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 319 A C 2.255 179.838 177.584 -0.002 0.000 1.175 319 A CA 1.844 53.864 52.037 -0.030 0.000 0.627 319 A CB -0.444 18.534 19.000 -0.037 0.000 0.815 319 A HN 0.593 nan 8.150 nan 0.000 0.443 320 K N -0.560 119.862 120.400 0.036 0.000 2.025 320 K HA -0.138 4.182 4.320 -0.000 0.000 0.207 320 K C 2.276 178.900 176.600 0.041 0.000 1.049 320 K CA 1.581 57.889 56.287 0.035 0.000 0.933 320 K CB -0.212 32.309 32.500 0.036 0.000 0.714 320 K HN 0.571 nan 8.250 nan 0.000 0.438 321 Q N -0.526 119.320 119.800 0.078 0.000 2.224 321 Q HA -0.117 4.223 4.340 -0.000 0.000 0.203 321 Q C 1.127 177.065 176.000 -0.104 0.000 0.970 321 Q CA 1.206 57.022 55.803 0.021 0.000 0.865 321 Q CB 0.097 28.875 28.738 0.066 0.000 0.922 321 Q HN 0.382 nan 8.270 nan 0.000 0.445 322 Y N -0.143 120.142 120.300 -0.025 0.000 2.466 322 Y HA 0.085 4.635 4.550 -0.000 0.000 0.272 322 Y C 0.569 176.390 175.900 -0.132 0.000 1.169 322 Y CA 0.018 58.070 58.100 -0.080 0.000 1.285 322 Y CB 0.583 38.949 38.460 -0.157 0.000 1.078 322 Y HN -0.130 nan 8.280 nan 0.000 0.523 323 S N 0.739 116.440 115.700 0.001 0.000 3.706 323 S HA -0.145 4.325 4.470 -0.000 0.000 0.363 323 S C -0.165 174.433 174.600 -0.003 0.000 0.999 323 S CA -0.003 58.211 58.200 0.023 0.000 1.143 323 S CB -1.694 61.538 63.200 0.054 0.000 0.902 323 S HN 0.214 nan 8.310 nan 0.000 0.476 324 I N 2.592 123.086 120.570 -0.127 0.000 2.406 324 I HA 0.072 4.242 4.170 -0.000 0.000 0.293 324 I C 1.320 177.373 176.117 -0.106 0.000 1.101 324 I CA 0.211 61.350 61.300 -0.268 0.000 1.334 324 I CB -0.696 37.050 38.000 -0.424 0.000 1.421 324 I HN 0.517 nan 8.210 nan 0.000 0.513 325 Y N 5.285 125.549 120.300 -0.061 0.000 2.458 325 Y HA 0.366 4.916 4.550 -0.000 0.000 0.254 325 Y C 0.587 176.487 175.900 -0.000 0.000 1.120 325 Y CA -0.644 57.442 58.100 -0.023 0.000 1.282 325 Y CB 0.046 38.498 38.460 -0.015 0.000 1.109 325 Y HN 0.541 nan 8.280 nan 0.000 0.526 326 K N 1.099 121.362 120.400 -0.229 0.000 2.575 326 K HA 0.580 4.900 4.320 -0.000 0.000 0.279 326 K C -1.511 174.994 176.600 -0.158 0.000 0.969 326 K CA -0.907 55.322 56.287 -0.097 0.000 0.868 326 K CB 1.970 34.475 32.500 0.008 0.000 1.457 326 K HN 0.252 nan 8.250 nan 0.000 0.426 327 I N -1.555 118.985 120.570 -0.050 0.000 2.846 327 I HA 0.601 4.771 4.170 -0.000 0.000 0.307 327 I C -2.462 173.656 176.117 0.001 0.000 1.053 327 I CA -2.802 58.475 61.300 -0.038 0.000 1.050 327 I CB 1.871 39.842 38.000 -0.048 0.000 1.239 327 I HN 0.523 nan 8.210 nan 0.000 0.439 328 P HA 0.280 nan 4.420 nan 0.000 0.269 328 P C -0.814 176.494 177.300 0.013 0.000 1.215 328 P CA 0.028 63.162 63.100 0.057 0.000 0.780 328 P CB 1.069 32.810 31.700 0.069 0.000 0.898 329 A N 1.901 124.758 122.820 0.062 0.000 2.569 329 A HA 0.764 5.084 4.320 -0.000 0.000 0.290 329 A C -0.877 176.806 177.584 0.166 0.000 1.136 329 A CA -0.530 51.522 52.037 0.024 0.000 0.710 329 A CB 1.513 20.432 19.000 -0.135 0.000 1.303 329 A HN 0.775 nan 8.150 nan 0.000 0.413 330 N N -0.663 118.116 118.700 0.131 0.000 2.708 330 N HA 0.717 5.457 4.740 -0.000 0.000 0.257 330 N C -1.395 174.201 175.510 0.143 0.000 1.373 330 N CA -0.490 52.653 53.050 0.156 0.000 0.843 330 N CB 1.474 39.987 38.487 0.044 0.000 1.503 330 N HN 0.910 nan 8.380 nan 0.000 0.504 331 I N -0.213 120.436 120.570 0.133 0.000 2.827 331 I HA 0.567 4.737 4.170 -0.000 0.000 0.298 331 I C -1.958 174.199 176.117 0.067 0.000 1.235 331 I CA -1.164 60.217 61.300 0.135 0.000 1.021 331 I CB 1.896 40.056 38.000 0.268 0.000 1.259 331 I HN 0.650 nan 8.210 nan 0.000 0.427 332 L N 7.733 128.991 121.223 0.058 0.000 2.333 332 L HA 0.652 4.992 4.340 -0.000 0.000 0.280 332 L C -1.672 175.228 176.870 0.051 0.000 1.004 332 L CA -0.269 54.586 54.840 0.025 0.000 0.820 332 L CB 1.537 43.596 42.059 -0.000 0.000 1.247 332 L HN 0.453 nan 8.230 nan 0.000 0.416 333 L N 3.545 124.798 121.223 0.050 0.000 2.342 333 L HA 0.652 4.992 4.340 -0.000 0.000 0.271 333 L C 0.496 177.402 176.870 0.060 0.000 1.008 333 L CA -0.771 54.116 54.840 0.079 0.000 0.818 333 L CB 2.051 44.179 42.059 0.114 0.000 1.296 333 L HN 0.772 nan 8.230 nan 0.000 0.427 334 S N -0.201 115.541 115.700 0.071 0.000 2.634 334 S HA 0.075 4.545 4.470 -0.000 0.000 0.261 334 S C 1.223 175.877 174.600 0.089 0.000 1.271 334 S CA -0.035 58.206 58.200 0.069 0.000 0.985 334 S CB 1.239 64.478 63.200 0.066 0.000 0.968 334 S HN 0.753 nan 8.310 nan 0.000 0.568 335 S N 0.105 115.859 115.700 0.089 0.000 2.442 335 S HA -0.155 4.315 4.470 -0.000 0.000 0.236 335 S C 1.056 175.716 174.600 0.100 0.000 1.007 335 S CA 1.050 59.308 58.200 0.096 0.000 0.965 335 S CB -0.846 62.413 63.200 0.098 0.000 0.773 335 S HN 0.907 nan 8.310 nan 0.000 0.504 336 D N 0.236 120.708 120.400 0.121 0.000 2.328 336 D HA 0.252 4.892 4.640 -0.000 0.000 0.221 336 D C 1.339 177.759 176.300 0.199 0.000 1.072 336 D CA 0.520 54.605 54.000 0.142 0.000 0.850 336 D CB -0.519 40.390 40.800 0.181 0.000 0.922 336 D HN 0.579 nan 8.370 nan 0.000 0.516 337 G N 0.573 109.489 108.800 0.194 0.000 2.157 337 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.248 337 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.248 337 G C 0.172 175.258 174.900 0.311 0.000 0.979 337 G CA 0.126 45.364 45.100 0.229 0.000 0.650 337 G HN 0.584 nan 8.290 nan 0.000 0.529 338 K N 0.585 121.142 120.400 0.262 0.000 2.350 338 K HA 0.521 4.841 4.320 -0.000 0.000 0.279 338 K C 0.765 177.406 176.600 0.068 0.000 1.027 338 K CA -0.657 55.685 56.287 0.092 0.000 0.969 338 K CB 0.189 32.668 32.500 -0.035 0.000 0.954 338 K HN 0.234 nan 8.250 nan 0.000 0.474 339 I N 6.877 127.470 120.570 0.039 0.000 2.436 339 I HA -0.064 4.106 4.170 -0.000 0.000 0.289 339 I C 0.994 177.125 176.117 0.023 0.000 1.083 339 I CA 0.010 61.342 61.300 0.053 0.000 1.372 339 I CB 0.516 38.547 38.000 0.051 0.000 1.408 339 I HN 0.668 nan 8.210 nan 0.000 0.516 340 L N 6.324 127.567 121.223 0.032 0.000 2.253 340 L HA 0.380 4.720 4.340 -0.000 0.000 0.205 340 L C 0.891 177.770 176.870 0.015 0.000 1.078 340 L CA 0.303 55.152 54.840 0.015 0.000 0.805 340 L CB -0.113 41.953 42.059 0.011 0.000 0.963 340 L HN 0.743 nan 8.230 nan 0.000 0.459 341 A N -0.310 122.527 122.820 0.027 0.000 2.601 341 A HA 0.686 5.006 4.320 -0.000 0.000 0.291 341 A C -1.469 176.142 177.584 0.045 0.000 1.075 341 A CA -0.644 51.409 52.037 0.027 0.000 0.671 341 A CB 1.490 20.498 19.000 0.014 0.000 1.277 341 A HN -0.012 nan 8.150 nan 0.000 0.417 342 K N 1.069 121.498 120.400 0.047 0.000 2.426 342 K HA 0.573 4.893 4.320 -0.000 0.000 0.251 342 K C -0.820 175.808 176.600 0.047 0.000 0.941 342 K CA -1.026 55.297 56.287 0.061 0.000 0.808 342 K CB 1.475 34.019 32.500 0.074 0.000 1.265 342 K HN 0.641 nan 8.250 nan 0.000 0.432 343 N N 1.302 120.027 118.700 0.042 0.000 2.738 343 N HA -0.190 4.550 4.740 -0.000 0.000 0.249 343 N C -0.941 174.583 175.510 0.024 0.000 1.047 343 N CA 0.654 53.722 53.050 0.029 0.000 0.707 343 N CB -1.236 37.270 38.487 0.032 0.000 0.937 343 N HN 0.519 nan 8.380 nan 0.000 0.545 344 L N 0.310 121.542 121.223 0.014 0.000 2.397 344 L HA 0.362 4.702 4.340 -0.000 0.000 0.271 344 L C 1.102 177.971 176.870 -0.002 0.000 1.148 344 L CA -0.201 54.642 54.840 0.004 0.000 0.825 344 L CB 0.659 42.714 42.059 -0.008 0.000 1.117 344 L HN 0.312 nan 8.230 nan 0.000 0.456 345 R N 1.487 121.988 120.500 0.001 0.000 2.817 345 R HA 0.845 5.185 4.340 -0.000 0.000 0.268 345 R C 0.171 176.471 176.300 -0.001 0.000 1.027 345 R CA -0.065 56.034 56.100 -0.001 0.000 0.928 345 R CB 0.682 30.986 30.300 0.006 0.000 1.228 345 R HN 0.645 nan 8.270 nan 0.000 0.469 346 G N 0.924 109.724 108.800 -0.001 0.000 2.614 346 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.303 346 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.303 346 G C 0.468 175.370 174.900 0.003 0.000 1.270 346 G CA 0.571 45.672 45.100 0.002 0.000 0.988 346 G HN 0.677 nan 8.290 nan 0.000 0.551 347 E N 0.414 120.617 120.200 0.005 0.000 2.150 347 E HA -0.077 4.273 4.350 -0.000 0.000 0.193 347 E C 2.302 178.904 176.600 0.004 0.000 0.985 347 E CA 1.420 57.824 56.400 0.006 0.000 0.814 347 E CB -0.296 29.408 29.700 0.006 0.000 0.752 347 E HN 0.737 nan 8.360 nan 0.000 0.466 348 E N 0.430 120.631 120.200 0.002 0.000 2.072 348 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 348 E C 2.121 178.716 176.600 -0.007 0.000 0.985 348 E CA 0.476 56.876 56.400 -0.001 0.000 0.801 348 E CB 0.011 29.712 29.700 0.001 0.000 0.750 348 E HN 0.074 nan 8.360 nan 0.000 0.452 349 L N 1.608 122.825 121.223 -0.009 0.000 2.017 349 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 349 L C 1.973 178.830 176.870 -0.022 0.000 1.073 349 L CA 1.929 56.756 54.840 -0.022 0.000 0.745 349 L CB -0.374 41.669 42.059 -0.026 0.000 0.894 349 L HN -0.033 nan 8.230 nan 0.000 0.432 350 K N -0.525 119.874 120.400 -0.002 0.000 2.032 350 K HA -0.241 4.079 4.320 -0.000 0.000 0.209 350 K C 2.213 178.822 176.600 0.014 0.000 1.048 350 K CA 1.661 57.962 56.287 0.022 0.000 0.927 350 K CB -0.229 32.294 32.500 0.038 0.000 0.712 350 K HN 0.104 nan 8.250 nan 0.000 0.441 351 K N 1.716 122.119 120.400 0.005 0.000 2.057 351 K HA -0.111 4.209 4.320 -0.000 0.000 0.207 351 K C 1.806 178.395 176.600 -0.018 0.000 1.049 351 K CA 1.531 57.819 56.287 0.000 0.000 0.931 351 K CB 0.054 32.554 32.500 -0.001 0.000 0.714 351 K HN -0.052 nan 8.250 nan 0.000 0.440 352 K N 0.263 120.646 120.400 -0.029 0.000 2.057 352 K HA -0.085 4.235 4.320 -0.000 0.000 0.207 352 K C 1.988 178.543 176.600 -0.075 0.000 1.049 352 K CA 1.140 57.402 56.287 -0.043 0.000 0.931 352 K CB -0.284 32.192 32.500 -0.039 0.000 0.714 352 K HN 0.178 nan 8.250 nan 0.000 0.440 353 I N 1.656 122.161 120.570 -0.108 0.000 2.202 353 I HA -0.197 3.973 4.170 -0.000 0.000 0.242 353 I C 2.105 178.093 176.117 -0.215 0.000 1.091 353 I CA 1.308 62.474 61.300 -0.224 0.000 1.368 353 I CB -1.189 36.600 38.000 -0.351 0.000 1.058 353 I HN 0.223 nan 8.210 nan 0.000 0.410 354 E N 0.880 121.026 120.200 -0.091 0.000 2.070 354 E HA -0.254 4.096 4.350 -0.000 0.000 0.197 354 E C 1.946 178.529 176.600 -0.028 0.000 1.004 354 E CA 1.500 57.900 56.400 0.001 0.000 0.805 354 E CB -0.128 29.603 29.700 0.051 0.000 0.744 354 E HN 0.464 nan 8.360 nan 0.000 0.451 355 N N 0.636 119.311 118.700 -0.041 0.000 2.120 355 N HA -0.128 4.612 4.740 -0.000 0.000 0.188 355 N C 1.876 177.345 175.510 -0.068 0.000 1.024 355 N CA 0.896 53.919 53.050 -0.045 0.000 0.852 355 N CB -0.237 38.228 38.487 -0.037 0.000 1.003 355 N HN 0.175 nan 8.380 nan 0.000 0.424 356 I N 0.281 120.803 120.570 -0.080 0.000 2.208 356 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 356 I C 1.960 178.008 176.117 -0.114 0.000 1.097 356 I CA 0.856 62.104 61.300 -0.086 0.000 1.363 356 I CB -0.154 37.801 38.000 -0.076 0.000 1.051 356 I HN -0.057 nan 8.210 nan 0.000 0.413 357 V N 1.293 121.152 119.914 -0.093 0.000 2.427 357 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 357 V C 2.444 178.458 176.094 -0.133 0.000 1.051 357 V CA 2.176 64.450 62.300 -0.043 0.000 1.048 357 V CB -0.689 31.181 31.823 0.078 0.000 0.666 357 V HN 0.583 nan 8.190 nan 0.000 0.456 358 E N 0.598 120.743 120.200 -0.092 0.000 2.158 358 E HA -0.212 4.138 4.350 -0.000 0.000 0.191 358 E C 1.831 178.339 176.600 -0.153 0.000 0.982 358 E CA 1.481 57.825 56.400 -0.093 0.000 0.823 358 E CB -0.455 29.220 29.700 -0.042 0.000 0.766 358 E HN 0.621 nan 8.360 nan 0.000 0.468 359 E N 0.822 120.922 120.200 -0.167 0.000 2.204 359 E HA -0.032 4.318 4.350 -0.000 0.000 0.195 359 E C 0.664 177.089 176.600 -0.293 0.000 0.990 359 E CA 0.705 57.001 56.400 -0.173 0.000 0.821 359 E CB -0.281 29.345 29.700 -0.123 0.000 0.750 359 E HN 0.476 nan 8.360 nan 0.000 0.477 360 A N 0.000 122.472 122.820 -0.579 0.000 2.254 360 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 360 A CA 0.000 51.341 52.037 -1.159 0.000 0.836 360 A CB 0.000 18.613 19.000 -0.645 0.000 0.831 360 A HN 0.000 nan 8.150 nan 0.000 0.486