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 1cyq_1_B DATA FIRST_RESID 202 DATA SEQUENCE ALTNAQILAV IDSWEETVGQ FPVITHHVPL GGGLQGTLHC YEIPLAAPYG DATA SEQUENCE VGFAKNGPTR WQYKRTINQV VHRWGSHTVP FLLEPDNING KTCTASALCH DATA SEQUENCE NTRCHNPLHL CWESLDDNKG RNWCPGPNGG CVHAVVCLRQ GPLYGPGATV DATA SEQUENCE AGPQQRGSHF VV 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 202 A HA 0.000 nan 4.320 nan 0.000 0.244 202 A C 0.000 177.570 177.584 -0.023 0.000 1.274 202 A CA 0.000 51.848 52.037 -0.314 0.000 0.836 202 A CB 0.000 18.866 19.000 -0.223 0.000 0.831 203 L N 0.708 121.934 121.223 0.005 0.000 2.445 203 L HA 0.243 4.583 4.340 -0.000 0.000 0.207 203 L C 1.680 178.563 176.870 0.022 0.000 1.053 203 L CA 2.308 57.175 54.840 0.045 0.000 0.841 203 L CB -0.260 41.834 42.059 0.058 0.000 1.074 203 L HN 0.952 nan 8.230 nan 0.000 0.479 204 T N -3.480 111.076 114.554 0.005 0.000 2.868 204 T HA 0.070 4.420 4.350 -0.000 0.000 0.292 204 T C 1.040 175.730 174.700 -0.016 0.000 1.028 204 T CA -0.004 62.095 62.100 -0.003 0.000 1.059 204 T CB 0.861 69.726 68.868 -0.005 0.000 0.991 204 T HN 0.133 nan 8.240 nan 0.000 0.531 205 N N 1.035 119.725 118.700 -0.018 0.000 2.084 205 N HA -0.086 4.654 4.740 -0.000 0.000 0.190 205 N C 2.215 177.700 175.510 -0.040 0.000 1.030 205 N CA 1.578 54.609 53.050 -0.030 0.000 0.849 205 N CB -0.541 37.931 38.487 -0.025 0.000 1.012 205 N HN 0.802 nan 8.380 nan 0.000 0.423 206 A N 0.150 122.952 122.820 -0.031 0.000 1.940 206 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 206 A C 2.083 179.644 177.584 -0.039 0.000 1.176 206 A CA 1.428 53.446 52.037 -0.033 0.000 0.631 206 A CB -0.602 18.384 19.000 -0.023 0.000 0.814 206 A HN 0.469 nan 8.150 nan 0.000 0.446 207 Q N -0.861 118.917 119.800 -0.037 0.000 2.123 207 Q HA -0.078 4.262 4.340 -0.000 0.000 0.199 207 Q C 1.938 177.900 176.000 -0.064 0.000 0.966 207 Q CA 1.092 56.870 55.803 -0.042 0.000 0.845 207 Q CB -0.164 28.551 28.738 -0.039 0.000 0.907 207 Q HN 0.601 nan 8.270 nan 0.000 0.439 208 I N 0.686 121.210 120.570 -0.077 0.000 2.252 208 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 208 I C 2.182 178.204 176.117 -0.159 0.000 1.102 208 I CA 1.364 62.587 61.300 -0.129 0.000 1.385 208 I CB -1.115 36.813 38.000 -0.120 0.000 1.064 208 I HN 0.286 nan 8.210 nan 0.000 0.414 209 L N 0.629 121.781 121.223 -0.118 0.000 2.046 209 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 209 L C 2.787 179.597 176.870 -0.100 0.000 1.077 209 L CA 1.445 56.216 54.840 -0.115 0.000 0.747 209 L CB -0.799 41.211 42.059 -0.083 0.000 0.896 209 L HN 0.193 nan 8.230 nan 0.000 0.432 210 A N -0.255 122.522 122.820 -0.072 0.000 1.933 210 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 210 A C 2.324 179.888 177.584 -0.033 0.000 1.175 210 A CA 1.714 53.725 52.037 -0.042 0.000 0.628 210 A CB -0.713 18.271 19.000 -0.025 0.000 0.814 210 A HN 0.221 nan 8.150 nan 0.000 0.444 211 V N 0.126 119.997 119.914 -0.071 0.000 2.358 211 V HA -0.243 3.876 4.120 -0.000 0.000 0.246 211 V C 2.395 178.424 176.094 -0.109 0.000 1.047 211 V CA 1.928 64.189 62.300 -0.065 0.000 1.035 211 V CB -0.655 31.015 31.823 -0.254 0.000 0.658 211 V HN 0.575 nan 8.190 nan 0.000 0.452 212 I N 0.123 120.563 120.570 -0.216 0.000 2.226 212 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 212 I C 2.263 178.337 176.117 -0.070 0.000 1.100 212 I CA 1.498 62.653 61.300 -0.243 0.000 1.374 212 I CB -0.473 37.349 38.000 -0.298 0.000 1.057 212 I HN 0.310 nan 8.210 nan 0.000 0.413 213 D N 0.536 120.901 120.400 -0.058 0.000 2.117 213 D HA -0.144 4.496 4.640 -0.000 0.000 0.197 213 D C 2.418 178.720 176.300 0.005 0.000 0.987 213 D CA 1.876 55.858 54.000 -0.029 0.000 0.829 213 D CB -0.209 40.569 40.800 -0.036 0.000 0.961 213 D HN 0.352 nan 8.370 nan 0.000 0.460 214 S N -0.707 115.020 115.700 0.046 0.000 2.406 214 S HA -0.155 4.315 4.470 -0.000 0.000 0.228 214 S C 2.036 176.689 174.600 0.089 0.000 1.020 214 S CA 0.522 58.774 58.200 0.088 0.000 0.965 214 S CB -0.890 62.404 63.200 0.156 0.000 0.798 214 S HN 0.477 nan 8.310 nan 0.000 0.488 215 W N 2.487 123.664 121.300 -0.205 0.000 2.355 215 W HA -0.024 4.636 4.660 -0.000 0.000 0.309 215 W C 2.154 178.478 176.519 -0.323 0.000 1.206 215 W CA 1.689 58.735 57.345 -0.498 0.000 1.284 215 W CB -0.254 28.738 29.460 -0.780 0.000 1.145 215 W HN 0.307 nan 8.180 nan 0.000 0.502 216 E N -0.108 120.115 120.200 0.039 0.000 2.085 216 E HA -0.318 4.032 4.350 -0.000 0.000 0.194 216 E C 1.893 178.317 176.600 -0.293 0.000 0.994 216 E CA 1.742 58.048 56.400 -0.156 0.000 0.801 216 E CB -0.312 29.370 29.700 -0.030 0.000 0.743 216 E HN 0.371 nan 8.360 nan 0.000 0.453 217 E N 0.418 120.511 120.200 -0.179 0.000 2.077 217 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 217 E C 1.926 178.400 176.600 -0.209 0.000 0.989 217 E CA 1.950 58.257 56.400 -0.155 0.000 0.800 217 E CB -0.107 29.549 29.700 -0.073 0.000 0.746 217 E HN 0.041 nan 8.360 nan 0.000 0.452 218 T N -0.128 114.287 114.554 -0.231 0.000 2.701 218 T HA -0.087 4.263 4.350 -0.000 0.000 0.263 218 T C 1.887 176.192 174.700 -0.659 0.000 1.040 218 T CA 1.351 63.309 62.100 -0.237 0.000 1.147 218 T CB -0.340 68.535 68.868 0.012 0.000 0.865 218 T HN 0.029 nan 8.240 nan 0.000 0.426 219 V N 1.590 120.856 119.914 -1.080 0.000 2.490 219 V HA -0.095 4.025 4.120 -0.000 0.000 0.250 219 V C 2.814 178.317 176.094 -0.985 0.000 1.061 219 V CA 1.824 63.057 62.300 -1.777 0.000 1.064 219 V CB -1.295 29.499 31.823 -1.715 0.000 0.670 219 V HN 0.619 nan 8.190 nan 0.000 0.461 220 G N -1.103 107.343 108.800 -0.591 0.000 2.535 220 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.218 220 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.218 220 G C 1.321 176.181 174.900 -0.066 0.000 1.122 220 G CA 0.341 45.275 45.100 -0.277 0.000 0.769 220 G HN 0.484 nan 8.290 nan 0.000 0.549 221 Q N -0.391 119.319 119.800 -0.149 0.000 2.219 221 Q HA 0.271 4.611 4.340 -0.000 0.000 0.209 221 Q C 0.233 176.302 176.000 0.115 0.000 0.854 221 Q CA -0.420 55.375 55.803 -0.013 0.000 0.960 221 Q CB 0.209 28.936 28.738 -0.018 0.000 1.116 221 Q HN 0.565 nan 8.270 nan 0.000 0.500 222 F N 2.394 122.296 119.950 -0.080 0.000 2.459 222 F HA 0.146 4.672 4.527 -0.000 0.000 0.346 222 F C -1.503 174.223 175.800 -0.123 0.000 1.128 222 F CA -2.192 55.731 58.000 -0.128 0.000 1.268 222 F CB 0.456 39.360 39.000 -0.160 0.000 1.161 222 F HN -0.134 nan 8.300 nan 0.000 0.583 223 P HA -0.023 nan 4.420 nan 0.000 0.265 223 P C -0.845 176.370 177.300 -0.141 0.000 1.193 223 P CA 0.041 63.103 63.100 -0.063 0.000 0.765 223 P CB 0.558 32.216 31.700 -0.071 0.000 0.823 224 V N 5.641 125.403 119.914 -0.253 0.000 2.364 224 V HA 0.250 4.370 4.120 -0.000 0.000 0.272 224 V C 0.330 176.297 176.094 -0.211 0.000 1.036 224 V CA -0.254 61.813 62.300 -0.387 0.000 0.880 224 V CB 0.640 32.111 31.823 -0.586 0.000 0.991 224 V HN 0.380 nan 8.190 nan 0.000 0.460 225 I N 3.970 124.437 120.570 -0.172 0.000 2.378 225 I HA 0.326 4.496 4.170 -0.000 0.000 0.291 225 I C 0.518 176.437 176.117 -0.330 0.000 0.992 225 I CA -0.136 61.032 61.300 -0.218 0.000 1.154 225 I CB 1.897 39.778 38.000 -0.198 0.000 1.315 225 I HN 0.473 nan 8.210 nan 0.000 0.448 226 T N 5.908 120.263 114.554 -0.332 0.000 2.832 226 T HA 0.289 4.639 4.350 -0.000 0.000 0.296 226 T C -0.118 174.212 174.700 -0.617 0.000 0.968 226 T CA -0.042 61.818 62.100 -0.399 0.000 1.107 226 T CB 0.229 68.944 68.868 -0.254 0.000 0.916 226 T HN 0.281 nan 8.240 nan 0.000 0.517 227 H N 2.455 121.334 119.070 -0.317 0.000 2.658 227 H HA 0.252 4.808 4.556 -0.000 0.000 0.337 227 H C -0.194 174.915 175.328 -0.365 0.000 1.009 227 H CA -0.564 55.345 56.048 -0.232 0.000 1.231 227 H CB 0.964 30.665 29.762 -0.102 0.000 1.508 227 H HN 0.613 nan 8.280 nan 0.000 0.517 228 H N 2.589 121.692 119.070 0.056 0.000 2.604 228 H HA 0.292 4.848 4.556 -0.000 0.000 0.306 228 H C 0.376 175.718 175.328 0.024 0.000 1.075 228 H CA -0.419 55.638 56.048 0.015 0.000 1.357 228 H CB 1.705 31.470 29.762 0.005 0.000 1.426 228 H HN 0.361 nan 8.280 nan 0.000 0.470 229 V N 1.478 121.436 119.914 0.074 0.000 2.962 229 V HA 0.545 4.664 4.120 -0.000 0.000 0.313 229 V C -2.753 173.355 176.094 0.023 0.000 1.099 229 V CA -2.722 59.599 62.300 0.035 0.000 0.971 229 V CB 2.638 34.459 31.823 -0.004 0.000 1.028 229 V HN 0.477 nan 8.190 nan 0.000 0.430 230 P HA 0.351 nan 4.420 nan 0.000 0.276 230 P C 0.117 177.403 177.300 -0.024 0.000 1.230 230 P CA -0.064 63.034 63.100 -0.005 0.000 0.776 230 P CB 1.494 33.189 31.700 -0.007 0.000 0.888 231 L N 1.545 122.752 121.223 -0.026 0.000 2.638 231 L HA 0.360 4.700 4.340 -0.000 0.000 0.232 231 L C 1.186 178.017 176.870 -0.065 0.000 1.099 231 L CA 0.418 55.236 54.840 -0.035 0.000 0.883 231 L CB -0.232 41.817 42.059 -0.017 0.000 1.136 231 L HN 0.698 nan 8.230 nan 0.000 0.492 232 G N -0.839 107.913 108.800 -0.079 0.000 2.619 232 G HA2 0.154 4.114 3.960 -0.000 0.000 0.686 232 G HA3 0.154 4.114 3.960 -0.000 0.000 0.686 232 G C 0.475 175.339 174.900 -0.060 0.000 1.256 232 G CA -0.479 44.550 45.100 -0.119 0.000 0.826 232 G HN 0.429 nan 8.290 nan 0.000 0.619 233 G N -0.969 107.801 108.800 -0.050 0.000 2.203 233 G HA2 0.342 4.301 3.960 -0.000 0.000 0.263 233 G HA3 0.342 4.301 3.960 -0.000 0.000 0.263 233 G C 2.150 177.048 174.900 -0.004 0.000 1.012 233 G CA 1.186 46.276 45.100 -0.017 0.000 0.749 233 G HN 3.105 nan 8.290 nan 0.000 0.512 234 G N -1.977 106.822 108.800 -0.001 0.000 2.155 234 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.257 234 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.257 234 G C 0.378 175.282 174.900 0.006 0.000 0.983 234 G CA 0.837 45.942 45.100 0.008 0.000 0.676 234 G HN 1.336 nan 8.290 nan 0.000 0.528 235 L N -0.547 120.677 121.223 0.001 0.000 2.352 235 L HA 0.748 5.088 4.340 -0.000 0.000 0.269 235 L C 0.384 177.259 176.870 0.009 0.000 1.034 235 L CA -0.864 53.980 54.840 0.006 0.000 0.806 235 L CB 1.863 43.925 42.059 0.004 0.000 1.244 235 L HN 0.290 nan 8.230 nan 0.000 0.447 236 Q N 0.112 119.924 119.800 0.020 0.000 2.394 236 Q HA 0.679 5.019 4.340 -0.000 0.000 0.273 236 Q C -1.028 174.999 176.000 0.045 0.000 1.089 236 Q CA -0.584 55.239 55.803 0.033 0.000 0.812 236 Q CB 2.555 31.319 28.738 0.043 0.000 1.353 236 Q HN 0.771 nan 8.270 nan 0.000 0.438 237 G N 0.607 109.433 108.800 0.045 0.000 2.816 237 G HA2 0.668 4.628 3.960 -0.000 0.000 0.288 237 G HA3 0.668 4.628 3.960 -0.000 0.000 0.288 237 G C -1.295 173.615 174.900 0.017 0.000 1.334 237 G CA -0.523 44.598 45.100 0.035 0.000 0.978 237 G HN 0.493 nan 8.290 nan 0.000 0.493 238 T N 0.555 115.083 114.554 -0.043 0.000 2.841 238 T HA 0.550 4.899 4.350 -0.000 0.000 0.285 238 T C -1.103 173.434 174.700 -0.271 0.000 0.991 238 T CA -0.275 61.696 62.100 -0.216 0.000 0.966 238 T CB 1.459 70.207 68.868 -0.201 0.000 0.962 238 T HN 0.183 nan 8.240 nan 0.000 0.438 239 L N 3.108 124.130 121.223 -0.334 0.000 2.346 239 L HA 0.497 4.837 4.340 -0.000 0.000 0.274 239 L C -0.558 176.133 176.870 -0.297 0.000 1.007 239 L CA -0.727 53.998 54.840 -0.192 0.000 0.818 239 L CB 1.379 43.369 42.059 -0.114 0.000 1.284 239 L HN 0.706 nan 8.230 nan 0.000 0.424 240 H N 1.181 120.409 119.070 0.262 0.000 2.673 240 H HA 0.424 4.980 4.556 -0.000 0.000 0.293 240 H C -0.662 174.804 175.328 0.229 0.000 1.065 240 H CA -0.408 55.722 56.048 0.136 0.000 1.236 240 H CB 0.777 30.575 29.762 0.060 0.000 1.389 240 H HN 0.480 nan 8.280 nan 0.000 0.481 241 C N 3.196 122.667 119.300 0.286 0.000 2.388 241 C HA 0.214 4.674 4.460 -0.000 0.000 0.362 241 C C -0.178 174.913 174.990 0.169 0.000 1.266 241 C CA -0.696 58.517 59.018 0.324 0.000 2.028 241 C CB -0.777 27.203 27.740 0.401 0.000 2.440 241 C HN 0.726 nan 8.230 nan 0.000 0.547 242 Y N 1.880 122.218 120.300 0.064 0.000 2.700 242 Y HA 0.293 4.843 4.550 -0.000 0.000 0.333 242 Y C 0.738 176.751 175.900 0.189 0.000 1.036 242 Y CA -0.193 57.953 58.100 0.078 0.000 1.287 242 Y CB 0.002 38.440 38.460 -0.037 0.000 1.132 242 Y HN 0.639 nan 8.280 nan 0.000 0.510 243 E N 3.512 123.828 120.200 0.193 0.000 2.229 243 E HA 0.228 4.578 4.350 -0.000 0.000 0.283 243 E C -0.350 176.059 176.600 -0.319 0.000 1.030 243 E CA -0.683 55.744 56.400 0.044 0.000 0.836 243 E CB 1.919 31.638 29.700 0.032 0.000 1.068 243 E HN 0.565 nan 8.360 nan 0.000 0.401 244 I N 4.431 124.620 120.570 -0.634 0.000 2.648 244 I HA 0.035 4.205 4.170 -0.000 0.000 0.284 244 I C -2.139 173.565 176.117 -0.688 0.000 1.153 244 I CA -1.783 58.698 61.300 -1.364 0.000 1.426 244 I CB 0.704 37.797 38.000 -1.512 0.000 1.381 244 I HN 0.301 nan 8.210 nan 0.000 0.571 245 P HA -0.048 nan 4.420 nan 0.000 0.269 245 P C 0.475 177.793 177.300 0.030 0.000 1.211 245 P CA 0.114 63.083 63.100 -0.220 0.000 0.781 245 P CB 0.495 32.049 31.700 -0.244 0.000 0.877 246 L N 0.027 121.283 121.223 0.054 0.000 2.291 246 L HA 0.067 4.407 4.340 -0.000 0.000 0.214 246 L C 1.041 178.057 176.870 0.244 0.000 1.120 246 L CA 0.985 55.927 54.840 0.171 0.000 0.799 246 L CB -0.257 41.859 42.059 0.095 0.000 0.925 246 L HN 0.431 nan 8.230 nan 0.000 0.446 247 A N -1.125 121.730 122.820 0.059 0.000 2.566 247 A HA 0.756 5.075 4.320 -0.000 0.000 0.292 247 A C -0.658 176.533 177.584 -0.656 0.000 1.112 247 A CA -0.286 51.695 52.037 -0.094 0.000 0.707 247 A CB 0.811 19.782 19.000 -0.048 0.000 1.302 247 A HN -0.008 nan 8.150 nan 0.000 0.409 248 A N 1.711 124.071 122.820 -0.767 0.000 2.483 248 A HA 0.562 4.881 4.320 -0.000 0.000 0.238 248 A C -1.768 175.570 177.584 -0.410 0.000 1.070 248 A CA -0.472 51.068 52.037 -0.829 0.000 0.770 248 A CB -0.831 17.981 19.000 -0.314 0.000 1.008 248 A HN 0.655 nan 8.150 nan 0.000 0.497 249 P HA 0.355 nan 4.420 nan 0.000 0.282 249 P C -0.683 176.362 177.300 -0.425 0.000 1.249 249 P CA -0.076 62.840 63.100 -0.307 0.000 0.806 249 P CB 0.459 32.101 31.700 -0.098 0.000 0.984 250 Y N 0.398 120.699 120.300 0.002 0.000 2.503 250 Y HA 0.426 4.976 4.550 -0.000 0.000 0.277 250 Y C 1.593 177.437 175.900 -0.094 0.000 1.102 250 Y CA 0.901 58.919 58.100 -0.136 0.000 1.261 250 Y CB 0.113 38.499 38.460 -0.124 0.000 1.096 250 Y HN 0.698 nan 8.280 nan 0.000 0.546 251 G N -0.737 108.218 108.800 0.258 0.000 2.321 251 G HA2 0.109 4.069 3.960 -0.000 0.000 0.339 251 G HA3 0.109 4.069 3.960 -0.000 0.000 0.339 251 G C -1.574 173.589 174.900 0.437 0.000 1.518 251 G CA -1.211 44.093 45.100 0.340 0.000 0.994 251 G HN -0.163 nan 8.290 nan 0.000 0.668 252 V N 1.809 121.918 119.914 0.326 0.000 2.486 252 V HA 0.354 4.473 4.120 -0.000 0.000 0.290 252 V C 1.856 178.118 176.094 0.279 0.000 0.991 252 V CA 2.464 64.913 62.300 0.250 0.000 1.142 252 V CB 0.255 32.177 31.823 0.166 0.000 0.926 252 V HN 2.709 nan 8.190 nan 0.000 0.472 253 G N 4.680 113.564 108.800 0.140 0.000 2.213 253 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.236 253 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.236 253 G C -0.129 174.729 174.900 -0.070 0.000 0.991 253 G CA -0.275 44.752 45.100 -0.121 0.000 0.629 253 G HN 0.530 nan 8.290 nan 0.000 0.517 254 F N 1.579 121.697 119.950 0.280 0.000 2.421 254 F HA 0.766 5.293 4.527 -0.000 0.000 0.337 254 F C 0.554 176.517 175.800 0.271 0.000 1.105 254 F CA -0.033 58.145 58.000 0.297 0.000 1.049 254 F CB 2.222 41.374 39.000 0.253 0.000 1.139 254 F HN 0.418 nan 8.300 nan 0.000 0.479 255 A N 3.067 126.129 122.820 0.403 0.000 2.520 255 A HA 0.542 4.862 4.320 -0.000 0.000 0.298 255 A C -1.232 176.455 177.584 0.171 0.000 1.051 255 A CA -0.976 51.235 52.037 0.290 0.000 0.690 255 A CB 1.571 20.703 19.000 0.219 0.000 1.281 255 A HN 0.703 nan 8.150 nan 0.000 0.402 256 K N 1.758 122.170 120.400 0.019 0.000 2.276 256 K HA 0.167 4.487 4.320 -0.000 0.000 0.285 256 K C 0.112 176.665 176.600 -0.079 0.000 1.062 256 K CA -0.265 55.942 56.287 -0.133 0.000 0.918 256 K CB 0.406 32.782 32.500 -0.207 0.000 1.055 256 K HN 0.767 nan 8.250 nan 0.000 0.477 257 N N 2.976 121.597 118.700 -0.132 0.000 2.205 257 N HA 0.098 4.837 4.740 -0.000 0.000 0.201 257 N C 0.084 175.522 175.510 -0.121 0.000 1.128 257 N CA -0.262 52.743 53.050 -0.075 0.000 0.867 257 N CB 1.070 39.546 38.487 -0.019 0.000 0.996 257 N HN 0.516 nan 8.380 nan 0.000 0.503 258 G N 0.238 108.896 108.800 -0.237 0.000 2.646 258 G HA2 0.430 4.390 3.960 -0.000 0.000 0.291 258 G HA3 0.430 4.390 3.960 -0.000 0.000 0.291 258 G C -2.446 172.271 174.900 -0.304 0.000 1.445 258 G CA -1.008 43.961 45.100 -0.217 0.000 0.814 258 G HN -0.278 nan 8.290 nan 0.000 0.495 259 P HA -0.138 nan 4.420 nan 0.000 0.219 259 P C 1.363 178.499 177.300 -0.273 0.000 1.158 259 P CA 2.626 65.635 63.100 -0.153 0.000 0.895 259 P CB 0.164 31.817 31.700 -0.078 0.000 0.792 260 T N -4.900 109.417 114.554 -0.396 0.000 3.533 260 T HA 0.398 4.748 4.350 -0.000 0.000 0.275 260 T C 0.084 174.200 174.700 -0.974 0.000 1.000 260 T CA -0.674 61.051 62.100 -0.626 0.000 1.015 260 T CB 0.011 68.818 68.868 -0.103 0.000 1.153 260 T HN -0.208 nan 8.240 nan 0.000 0.504 261 R N 0.836 120.620 120.500 -1.194 0.000 2.673 261 R HA 0.621 4.961 4.340 -0.000 0.000 0.281 261 R C -1.281 174.503 176.300 -0.859 0.000 0.991 261 R CA -0.560 55.130 56.100 -0.683 0.000 0.896 261 R CB 1.654 31.803 30.300 -0.252 0.000 1.201 261 R HN 0.441 nan 8.270 nan 0.000 0.457 262 W N 1.040 122.416 121.300 0.126 0.000 3.047 262 W HA 0.480 5.140 4.660 -0.001 0.000 0.341 262 W C -0.405 176.246 176.519 0.220 0.000 1.225 262 W CA -0.583 56.830 57.345 0.115 0.000 1.150 262 W CB 1.881 31.398 29.460 0.095 0.000 1.470 262 W HN 0.287 nan 8.180 nan 0.000 0.578 263 Q N 0.480 120.560 119.800 0.466 0.000 2.389 263 Q HA 0.310 4.650 4.340 -0.000 0.000 0.277 263 Q C -1.804 174.428 176.000 0.386 0.000 1.082 263 Q CA -0.993 55.042 55.803 0.386 0.000 0.810 263 Q CB 3.616 32.491 28.738 0.228 0.000 1.374 263 Q HN 0.324 nan 8.270 nan 0.000 0.422 264 Y N 1.672 122.092 120.300 0.201 0.000 2.331 264 Y HA 0.433 4.983 4.550 -0.000 0.000 0.338 264 Y C -0.989 175.015 175.900 0.173 0.000 0.992 264 Y CA -0.499 57.591 58.100 -0.016 0.000 1.121 264 Y CB 1.065 39.531 38.460 0.010 0.000 1.184 264 Y HN 0.431 nan 8.280 nan 0.000 0.469 265 K N 5.889 126.079 120.400 -0.349 0.000 2.270 265 K HA 0.633 4.953 4.320 -0.000 0.000 0.255 265 K C -1.183 175.199 176.600 -0.363 0.000 0.936 265 K CA -0.829 55.307 56.287 -0.252 0.000 0.809 265 K CB 0.866 33.282 32.500 -0.140 0.000 1.131 265 K HN 0.645 nan 8.250 nan 0.000 0.427 266 R N 1.918 122.338 120.500 -0.133 0.000 2.604 266 R HA 0.288 4.628 4.340 -0.000 0.000 0.281 266 R C -1.266 175.045 176.300 0.017 0.000 1.020 266 R CA -0.794 55.274 56.100 -0.054 0.000 0.899 266 R CB 2.243 32.597 30.300 0.091 0.000 1.205 266 R HN 0.645 nan 8.270 nan 0.000 0.450 267 T N 4.191 118.752 114.554 0.011 0.000 2.753 267 T HA 0.280 4.630 4.350 -0.000 0.000 0.297 267 T C 1.436 176.166 174.700 0.050 0.000 0.981 267 T CA -0.414 61.709 62.100 0.037 0.000 0.956 267 T CB 0.492 69.366 68.868 0.010 0.000 0.936 267 T HN 0.247 nan 8.240 nan 0.000 0.463 268 I N 2.950 123.571 120.570 0.085 0.000 4.236 268 I HA 0.145 4.315 4.170 -0.000 0.000 0.224 268 I C 1.173 177.317 176.117 0.044 0.000 0.995 268 I CA 0.276 61.602 61.300 0.043 0.000 1.505 268 I CB -0.871 37.121 38.000 -0.013 0.000 1.378 268 I HN 0.508 nan 8.210 nan 0.000 0.438 269 N N 1.499 120.235 118.700 0.060 0.000 3.298 269 N HA 0.154 4.894 4.740 -0.000 0.000 0.292 269 N C -0.095 175.439 175.510 0.040 0.000 1.271 269 N CA 0.023 53.099 53.050 0.043 0.000 1.184 269 N CB 0.080 38.592 38.487 0.042 0.000 1.452 269 N HN 0.235 nan 8.380 nan 0.000 0.534 270 Q N -1.386 118.434 119.800 0.032 0.000 2.305 270 Q HA -0.196 4.143 4.340 -0.000 0.000 0.203 270 Q C -0.379 175.631 176.000 0.017 0.000 0.663 270 Q CA 0.835 56.650 55.803 0.020 0.000 1.389 270 Q CB -0.920 27.825 28.738 0.012 0.000 1.566 270 Q HN 0.423 nan 8.270 nan 0.000 0.755 271 V N 0.242 120.180 119.914 0.039 0.000 2.435 271 V HA 0.653 4.773 4.120 -0.000 0.000 0.290 271 V C -0.130 175.989 176.094 0.043 0.000 1.030 271 V CA -0.117 62.191 62.300 0.013 0.000 0.881 271 V CB 1.782 33.609 31.823 0.007 0.000 0.983 271 V HN 0.144 nan 8.190 nan 0.000 0.445 272 V N 7.057 126.939 119.914 -0.053 0.000 2.498 272 V HA 0.599 4.719 4.120 -0.000 0.000 0.279 272 V C -0.294 175.667 176.094 -0.221 0.000 1.048 272 V CA 0.046 62.307 62.300 -0.065 0.000 0.967 272 V CB 0.820 32.591 31.823 -0.087 0.000 0.988 272 V HN 0.983 nan 8.190 nan 0.000 0.473 273 H N 5.271 124.165 119.070 -0.293 0.000 2.524 273 H HA 0.642 5.198 4.556 -0.000 0.000 0.353 273 H C -0.608 174.221 175.328 -0.833 0.000 1.136 273 H CA -0.782 54.912 56.048 -0.590 0.000 1.193 273 H CB 2.349 31.712 29.762 -0.665 0.000 1.558 273 H HN 0.742 nan 8.280 nan 0.000 0.515 274 R N 2.218 122.201 120.500 -0.861 0.000 2.673 274 R HA 0.293 4.632 4.340 -0.000 0.000 0.281 274 R C -1.547 174.411 176.300 -0.570 0.000 0.991 274 R CA -0.587 55.177 56.100 -0.561 0.000 0.896 274 R CB 2.172 32.331 30.300 -0.236 0.000 1.201 274 R HN 0.541 nan 8.270 nan 0.000 0.457 275 W N 1.335 122.708 121.300 0.122 0.000 3.029 275 W HA 0.407 5.066 4.660 -0.000 0.000 0.339 275 W C -0.026 176.607 176.519 0.191 0.000 1.198 275 W CA -1.492 55.938 57.345 0.142 0.000 1.148 275 W CB 1.634 31.162 29.460 0.114 0.000 1.451 275 W HN 0.793 nan 8.180 nan 0.000 0.564 276 G N 0.713 109.781 108.800 0.447 0.000 2.398 276 G HA2 0.170 4.130 3.960 -0.000 0.000 0.246 276 G HA3 0.170 4.130 3.960 -0.000 0.000 0.246 276 G C 1.043 176.219 174.900 0.459 0.000 1.289 276 G CA 0.273 45.615 45.100 0.404 0.000 0.869 276 G HN 0.507 nan 8.290 nan 0.000 0.543 277 S N 1.537 117.557 115.700 0.532 0.000 2.420 277 S HA -0.224 4.246 4.470 -0.000 0.000 0.237 277 S C 1.538 176.512 174.600 0.624 0.000 1.023 277 S CA 1.789 60.396 58.200 0.679 0.000 0.991 277 S CB -0.388 63.333 63.200 0.868 0.000 0.792 277 S HN 0.748 nan 8.310 nan 0.000 0.488 278 H N 0.670 120.055 119.070 0.525 0.000 2.575 278 H HA 0.184 4.740 4.556 -0.000 0.000 0.267 278 H C 2.376 177.817 175.328 0.187 0.000 0.966 278 H CA 0.999 57.262 56.048 0.359 0.000 1.165 278 H CB 0.263 30.186 29.762 0.270 0.000 1.433 278 H HN 0.699 nan 8.280 nan 0.000 0.544 279 T N -2.152 112.551 114.554 0.250 0.000 3.043 279 T HA -0.046 4.304 4.350 -0.000 0.000 0.263 279 T C 2.065 176.513 174.700 -0.421 0.000 1.094 279 T CA 0.546 62.702 62.100 0.094 0.000 1.127 279 T CB -0.599 68.435 68.868 0.277 0.000 0.905 279 T HN 0.065 nan 8.240 nan 0.000 0.490 280 V N 2.939 122.429 119.914 -0.707 0.000 2.278 280 V HA -0.125 3.995 4.120 -0.000 0.000 0.251 280 V C -0.101 175.274 176.094 -1.198 0.000 1.062 280 V CA 2.084 63.696 62.300 -1.146 0.000 1.038 280 V CB -1.793 28.993 31.823 -1.728 0.000 0.646 280 V HN 0.425 nan 8.190 nan 0.000 0.447 281 P HA -0.132 nan 4.420 nan 0.000 0.220 281 P C 0.929 177.481 177.300 -1.246 0.000 1.144 281 P CA 1.481 63.778 63.100 -1.339 0.000 0.800 281 P CB -0.143 30.630 31.700 -1.545 0.000 0.772 282 F N -2.954 116.538 119.950 -0.763 0.000 2.647 282 F HA 0.187 4.714 4.527 0.000 0.000 0.300 282 F C 1.496 176.834 175.800 -0.769 0.000 1.106 282 F CA -0.332 57.131 58.000 -0.895 0.000 1.313 282 F CB -0.787 37.232 39.000 -1.635 0.000 1.007 282 F HN -0.254 nan 8.300 nan 0.000 0.536 283 L N 0.048 120.961 121.223 -0.515 0.000 2.349 283 L HA -0.143 4.196 4.340 -0.000 0.000 0.220 283 L C 1.840 178.592 176.870 -0.197 0.000 1.130 283 L CA 1.245 55.871 54.840 -0.355 0.000 0.791 283 L CB -0.651 41.134 42.059 -0.456 0.000 0.918 283 L HN 0.202 nan 8.230 nan 0.000 0.444 284 L N -1.481 119.626 121.223 -0.194 0.000 2.607 284 L HA 0.164 4.504 4.340 -0.000 0.000 0.228 284 L C 0.972 177.816 176.870 -0.044 0.000 1.123 284 L CA 0.326 55.106 54.840 -0.101 0.000 0.890 284 L CB -0.401 41.594 42.059 -0.106 0.000 1.103 284 L HN 0.156 nan 8.230 nan 0.000 0.468 285 E N 0.245 120.414 120.200 -0.052 0.000 2.283 285 E HA 0.354 4.704 4.350 -0.000 0.000 0.267 285 E C -2.073 174.630 176.600 0.173 0.000 1.045 285 E CA -2.220 54.212 56.400 0.054 0.000 0.884 285 E CB 0.099 29.825 29.700 0.043 0.000 1.106 285 E HN -0.062 nan 8.360 nan 0.000 0.408 286 P HA -0.024 nan 4.420 nan 0.000 0.266 286 P C 0.088 177.585 177.300 0.329 0.000 1.195 286 P CA 0.143 63.361 63.100 0.197 0.000 0.768 286 P CB 0.352 32.132 31.700 0.133 0.000 0.838 287 D N 0.224 120.778 120.400 0.256 0.000 2.340 287 D HA -0.017 4.623 4.640 -0.000 0.000 0.220 287 D C -0.015 176.325 176.300 0.066 0.000 1.039 287 D CA 0.005 54.175 54.000 0.282 0.000 0.866 287 D CB -0.686 40.265 40.800 0.252 0.000 0.913 287 D HN 0.536 nan 8.370 nan 0.000 0.523 288 N N -1.079 117.641 118.700 0.033 0.000 2.610 288 N HA 0.481 5.221 4.740 -0.000 0.000 0.264 288 N C -1.867 173.621 175.510 -0.038 0.000 1.348 288 N CA -1.208 51.819 53.050 -0.040 0.000 0.819 288 N CB 1.828 40.308 38.487 -0.012 0.000 1.521 288 N HN -0.042 nan 8.380 nan 0.000 0.497 289 I N 0.550 121.083 120.570 -0.063 0.000 2.563 289 I HA 0.435 4.605 4.170 -0.000 0.000 0.285 289 I C -1.003 175.090 176.117 -0.039 0.000 1.123 289 I CA -0.072 61.200 61.300 -0.046 0.000 1.059 289 I CB 0.638 38.595 38.000 -0.071 0.000 1.229 289 I HN 0.888 nan 8.210 nan 0.000 0.442 290 N N 5.327 124.015 118.700 -0.021 0.000 2.735 290 N HA -0.174 4.566 4.740 -0.000 0.000 0.248 290 N C 0.909 176.406 175.510 -0.020 0.000 1.083 290 N CA 0.880 53.920 53.050 -0.018 0.000 0.703 290 N CB -1.028 37.447 38.487 -0.019 0.000 1.005 290 N HN 1.397 nan 8.380 nan 0.000 0.550 291 G N -0.897 107.891 108.800 -0.019 0.000 2.143 291 G HA2 -0.353 3.606 3.960 -0.000 0.000 0.249 291 G HA3 -0.353 3.606 3.960 -0.000 0.000 0.249 291 G C -0.122 174.761 174.900 -0.029 0.000 0.981 291 G CA 0.783 45.872 45.100 -0.018 0.000 0.665 291 G HN 0.458 nan 8.290 nan 0.000 0.528 292 K N 0.633 121.005 120.400 -0.046 0.000 2.270 292 K HA 0.531 4.851 4.320 -0.000 0.000 0.255 292 K C 0.037 176.578 176.600 -0.098 0.000 0.936 292 K CA -0.586 55.663 56.287 -0.065 0.000 0.809 292 K CB 1.474 33.932 32.500 -0.070 0.000 1.131 292 K HN 0.065 nan 8.250 nan 0.000 0.427 293 T N 1.961 116.453 114.554 -0.104 0.000 2.853 293 T HA 0.014 4.364 4.350 -0.000 0.000 0.298 293 T C 0.232 174.758 174.700 -0.291 0.000 0.978 293 T CA -0.175 61.837 62.100 -0.146 0.000 1.152 293 T CB -0.093 68.715 68.868 -0.100 0.000 0.914 293 T HN 0.524 nan 8.240 nan 0.000 0.539 294 C N 4.263 123.283 119.300 -0.466 0.000 2.601 294 C HA 0.586 5.046 4.460 -0.000 0.000 0.409 294 C C 1.317 175.586 174.990 -1.202 0.000 1.293 294 C CA -0.652 57.784 59.018 -0.970 0.000 2.101 294 C CB -0.528 26.296 27.740 -1.526 0.000 2.639 294 C HN 1.029 nan 8.230 nan 0.000 0.592 295 T N 0.084 114.026 114.554 -1.020 0.000 2.906 295 T HA 0.703 5.053 4.350 -0.000 0.000 0.295 295 T C -0.511 174.040 174.700 -0.248 0.000 1.061 295 T CA -0.605 61.162 62.100 -0.556 0.000 1.000 295 T CB 1.558 70.296 68.868 -0.216 0.000 1.103 295 T HN 0.944 nan 8.240 nan 0.000 0.486 296 A N 1.901 124.857 122.820 0.227 0.000 2.438 296 A HA 0.550 4.870 4.320 -0.000 0.000 0.280 296 A C 0.581 178.227 177.584 0.104 0.000 1.160 296 A CA -0.428 51.835 52.037 0.377 0.000 0.821 296 A CB -0.446 18.869 19.000 0.526 0.000 1.101 296 A HN 0.929 nan 8.150 nan 0.000 0.515 297 S N 2.446 118.163 115.700 0.028 0.000 2.422 297 S HA 0.543 5.013 4.470 -0.000 0.000 0.308 297 S C 0.217 174.766 174.600 -0.085 0.000 1.097 297 S CA -0.100 58.062 58.200 -0.062 0.000 1.099 297 S CB 0.453 63.593 63.200 -0.099 0.000 0.976 297 S HN 1.342 nan 8.310 nan 0.000 0.471 298 A N 6.196 128.917 122.820 -0.164 0.000 2.539 298 A HA 0.358 4.677 4.320 -0.000 0.000 0.306 298 A C 1.056 178.430 177.584 -0.349 0.000 1.392 298 A CA -0.464 51.449 52.037 -0.208 0.000 1.060 298 A CB -0.323 18.536 19.000 -0.234 0.000 1.134 298 A HN 0.832 nan 8.150 nan 0.000 0.542 299 L N 2.700 123.774 121.223 -0.248 0.000 2.187 299 L HA -0.180 4.160 4.340 -0.000 0.000 0.213 299 L C 2.543 179.177 176.870 -0.392 0.000 1.100 299 L CA 2.074 56.725 54.840 -0.314 0.000 0.765 299 L CB -1.205 40.765 42.059 -0.148 0.000 0.904 299 L HN 0.923 nan 8.230 nan 0.000 0.437 300 C N -3.092 116.027 119.300 -0.302 0.000 2.626 300 C HA 0.168 4.627 4.460 -0.000 0.000 0.266 300 C C 1.123 176.049 174.990 -0.107 0.000 1.317 300 C CA -0.607 58.278 59.018 -0.223 0.000 1.716 300 C CB -1.351 26.267 27.740 -0.204 0.000 1.819 300 C HN 0.623 nan 8.230 nan 0.000 0.578 301 H N 0.997 120.008 119.070 -0.099 0.000 2.741 301 H HA -0.173 4.383 4.556 -0.001 0.000 0.305 301 H C -0.235 175.042 175.328 -0.085 0.000 1.169 301 H CA 1.557 57.545 56.048 -0.099 0.000 1.144 301 H CB -1.893 27.797 29.762 -0.120 0.000 1.397 301 H HN 0.750 nan 8.280 nan 0.000 0.409 302 N N 0.795 119.492 118.700 -0.005 0.000 2.617 302 N HA 0.075 4.815 4.740 -0.000 0.000 0.263 302 N C 1.249 176.801 175.510 0.070 0.000 1.074 302 N CA 0.389 53.446 53.050 0.013 0.000 0.841 302 N CB 0.894 39.368 38.487 -0.020 0.000 1.221 302 N HN 0.233 nan 8.380 nan 0.000 0.529 303 T N 0.874 115.498 114.554 0.116 0.000 2.737 303 T HA -0.165 4.185 4.350 -0.000 0.000 0.269 303 T C 1.533 176.476 174.700 0.404 0.000 1.040 303 T CA 1.148 63.389 62.100 0.234 0.000 1.142 303 T CB -0.067 68.972 68.868 0.285 0.000 0.861 303 T HN 0.443 nan 8.240 nan 0.000 0.456 304 R N -0.099 120.585 120.500 0.306 0.000 2.189 304 R HA 0.145 4.485 4.340 -0.000 0.000 0.223 304 R C 1.414 177.800 176.300 0.143 0.000 1.092 304 R CA 0.386 56.569 56.100 0.138 0.000 0.989 304 R CB -0.761 29.606 30.300 0.112 0.000 0.876 304 R HN 0.486 nan 8.270 nan 0.000 0.457 305 C N 0.876 120.299 119.300 0.205 0.000 2.637 305 C HA 0.063 4.523 4.460 -0.000 0.000 0.418 305 C C 0.777 175.919 174.990 0.253 0.000 1.319 305 C CA -0.295 58.878 59.018 0.258 0.000 1.949 305 C CB -0.146 27.747 27.740 0.256 0.000 2.639 305 C HN 0.470 nan 8.230 nan 0.000 0.594 306 H N 2.059 121.262 119.070 0.223 0.000 2.785 306 H HA 0.279 4.834 4.556 -0.000 0.000 0.268 306 H C 0.336 175.707 175.328 0.073 0.000 1.153 306 H CA -0.180 55.993 56.048 0.209 0.000 1.111 306 H CB -0.218 29.528 29.762 -0.027 0.000 1.633 306 H HN 0.643 nan 8.280 nan 0.000 0.576 307 N N 3.163 121.916 118.700 0.089 0.000 2.434 307 N HA -0.038 4.702 4.740 -0.000 0.000 0.268 307 N C -1.571 173.932 175.510 -0.011 0.000 1.256 307 N CA -1.310 51.643 53.050 -0.162 0.000 0.914 307 N CB 1.165 39.439 38.487 -0.355 0.000 1.088 307 N HN 0.170 nan 8.380 nan 0.000 0.478 308 P HA -0.096 nan 4.420 nan 0.000 0.226 308 P C 1.213 178.538 177.300 0.042 0.000 1.153 308 P CA 0.864 64.003 63.100 0.064 0.000 0.777 308 P CB 0.342 32.055 31.700 0.022 0.000 0.794 309 L N -1.264 119.946 121.223 -0.022 0.000 2.610 309 L HA -0.017 4.322 4.340 -0.000 0.000 0.232 309 L C 1.733 178.748 176.870 0.242 0.000 1.149 309 L CA 0.834 55.709 54.840 0.057 0.000 0.872 309 L CB -0.943 41.117 42.059 0.002 0.000 0.992 309 L HN 0.174 nan 8.230 nan 0.000 0.447 310 H N -1.027 118.086 119.070 0.070 0.000 2.592 310 H HA 0.366 4.922 4.556 -0.000 0.000 0.279 310 H C -0.111 175.250 175.328 0.055 0.000 1.089 310 H CA -0.390 55.692 56.048 0.056 0.000 1.150 310 H CB 0.829 30.629 29.762 0.063 0.000 1.575 310 H HN 0.159 nan 8.280 nan 0.000 0.547 311 L N 1.182 122.546 121.223 0.235 0.000 2.370 311 L HA 0.473 4.813 4.340 -0.000 0.000 0.266 311 L C -0.256 176.825 176.870 0.352 0.000 1.002 311 L CA -1.049 53.951 54.840 0.268 0.000 0.818 311 L CB 2.225 44.508 42.059 0.373 0.000 1.325 311 L HN 0.215 nan 8.230 nan 0.000 0.418 312 C N -1.223 118.197 119.300 0.199 0.000 3.213 312 C HA 0.596 5.056 4.460 -0.000 0.000 0.319 312 C C -1.176 173.620 174.990 -0.323 0.000 1.386 312 C CA -0.860 58.163 59.018 0.009 0.000 1.494 312 C CB 2.161 29.894 27.740 -0.012 0.000 1.905 312 C HN 0.996 nan 8.230 nan 0.000 0.456 313 W N 2.553 123.366 121.300 -0.813 0.000 2.393 313 W HA 0.557 5.217 4.660 0.000 0.000 0.315 313 W C -0.762 175.533 176.519 -0.374 0.000 1.009 313 W CA -0.160 56.689 57.345 -0.827 0.000 1.313 313 W CB 1.009 29.747 29.460 -1.204 0.000 1.269 313 W HN 1.044 nan 8.180 nan 0.000 0.420 314 E N 2.053 122.013 120.200 -0.399 0.000 2.454 314 E HA 0.380 4.730 4.350 -0.000 0.000 0.279 314 E C -0.715 175.684 176.600 -0.336 0.000 1.029 314 E CA -0.820 55.393 56.400 -0.312 0.000 0.831 314 E CB 1.275 30.878 29.700 -0.161 0.000 1.405 314 E HN 0.155 nan 8.360 nan 0.000 0.463 315 S N 0.199 115.765 115.700 -0.225 0.000 2.569 315 S HA -0.036 4.433 4.470 -0.000 0.000 0.274 315 S C 1.044 175.563 174.600 -0.135 0.000 1.353 315 S CA -0.463 57.628 58.200 -0.181 0.000 1.023 315 S CB 0.706 63.840 63.200 -0.110 0.000 0.876 315 S HN 0.623 nan 8.310 nan 0.000 0.540 316 L N 0.867 122.025 121.223 -0.109 0.000 2.131 316 L HA -0.025 4.315 4.340 -0.000 0.000 0.210 316 L C 1.882 178.744 176.870 -0.013 0.000 1.092 316 L CA 1.921 56.724 54.840 -0.061 0.000 0.759 316 L CB -1.004 41.029 42.059 -0.043 0.000 0.903 316 L HN 0.787 nan 8.230 nan 0.000 0.435 317 D N -0.392 120.002 120.400 -0.010 0.000 2.097 317 D HA -0.173 4.467 4.640 -0.000 0.000 0.195 317 D C 1.765 178.097 176.300 0.053 0.000 0.989 317 D CA 1.300 55.315 54.000 0.024 0.000 0.827 317 D CB -0.052 40.752 40.800 0.007 0.000 0.966 317 D HN 0.362 nan 8.370 nan 0.000 0.456 318 D N 0.079 120.496 120.400 0.028 0.000 2.117 318 D HA -0.142 4.498 4.640 -0.000 0.000 0.197 318 D C 1.775 178.097 176.300 0.036 0.000 0.987 318 D CA 0.550 54.585 54.000 0.059 0.000 0.829 318 D CB -0.358 40.452 40.800 0.018 0.000 0.961 318 D HN 0.115 nan 8.370 nan 0.000 0.460 319 N N 1.305 119.998 118.700 -0.011 0.000 2.025 319 N HA -0.177 4.563 4.740 -0.000 0.000 0.194 319 N C 1.530 177.066 175.510 0.043 0.000 1.044 319 N CA 1.344 54.377 53.050 -0.027 0.000 0.851 319 N CB -0.055 38.403 38.487 -0.049 0.000 1.036 319 N HN 0.083 nan 8.380 nan 0.000 0.422 320 K N -0.349 120.111 120.400 0.101 0.000 2.032 320 K HA -0.071 4.249 4.320 -0.000 0.000 0.209 320 K C 2.052 178.876 176.600 0.373 0.000 1.048 320 K CA 1.387 57.801 56.287 0.213 0.000 0.927 320 K CB -0.658 31.992 32.500 0.249 0.000 0.712 320 K HN 0.349 nan 8.250 nan 0.000 0.441 321 G N 1.127 110.134 108.800 0.345 0.000 2.485 321 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.221 321 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.221 321 G C 1.289 176.459 174.900 0.450 0.000 1.115 321 G CA 0.702 46.070 45.100 0.446 0.000 0.751 321 G HN 0.283 nan 8.290 nan 0.000 0.567 322 R N 0.055 120.703 120.500 0.247 0.000 2.237 322 R HA -0.018 4.322 4.340 -0.000 0.000 0.219 322 R C 1.945 178.350 176.300 0.175 0.000 1.080 322 R CA 0.716 56.917 56.100 0.169 0.000 0.995 322 R CB -0.148 30.140 30.300 -0.019 0.000 0.875 322 R HN 0.245 nan 8.270 nan 0.000 0.462 323 N N -0.272 118.439 118.700 0.019 0.000 2.289 323 N HA -0.156 4.584 4.740 -0.000 0.000 0.184 323 N C 0.636 175.814 175.510 -0.554 0.000 1.016 323 N CA 0.933 53.680 53.050 -0.505 0.000 0.872 323 N CB 0.067 37.874 38.487 -1.133 0.000 0.973 323 N HN 0.389 nan 8.380 nan 0.000 0.433 324 W N -0.391 120.958 121.300 0.081 0.000 3.005 324 W HA 0.324 4.984 4.660 0.001 0.000 0.374 324 W C 0.049 176.687 176.519 0.199 0.000 1.076 324 W CA -1.122 56.299 57.345 0.127 0.000 1.794 324 W CB -0.558 28.957 29.460 0.093 0.000 1.113 324 W HN -0.133 nan 8.180 nan 0.000 0.584 325 C N 4.661 124.148 119.300 0.311 0.000 2.637 325 C HA 0.067 4.527 4.460 -0.000 0.000 0.418 325 C C 0.186 175.203 174.990 0.046 0.000 1.319 325 C CA -1.269 57.890 59.018 0.235 0.000 1.949 325 C CB 0.588 28.485 27.740 0.263 0.000 2.639 325 C HN 0.062 nan 8.230 nan 0.000 0.594 326 P HA 0.129 nan 4.420 nan 0.000 0.225 326 P C 0.567 177.659 177.300 -0.346 0.000 1.148 326 P CA 1.851 64.630 63.100 -0.535 0.000 0.779 326 P CB -0.124 31.388 31.700 -0.312 0.000 0.780 327 G N 0.075 108.799 108.800 -0.126 0.000 2.570 327 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.686 327 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.686 327 G C -2.377 172.502 174.900 -0.035 0.000 1.257 327 G CA -0.253 44.803 45.100 -0.073 0.000 0.846 327 G HN -0.143 nan 8.290 nan 0.000 0.627 328 P HA -0.083 nan 4.420 nan 0.000 0.221 328 P C 0.856 178.150 177.300 -0.009 0.000 1.145 328 P CA 1.532 64.632 63.100 0.000 0.000 0.795 328 P CB -0.007 31.695 31.700 0.004 0.000 0.775 329 N N -1.576 117.108 118.700 -0.026 0.000 2.200 329 N HA 0.196 4.935 4.740 -0.000 0.000 0.224 329 N C 1.211 176.697 175.510 -0.039 0.000 1.179 329 N CA 0.165 53.200 53.050 -0.024 0.000 0.877 329 N CB 0.349 38.825 38.487 -0.018 0.000 1.072 329 N HN 0.084 nan 8.380 nan 0.000 0.519 330 G N -1.020 107.742 108.800 -0.064 0.000 3.596 330 G HA2 0.455 4.415 3.960 -0.000 0.000 0.274 330 G HA3 0.455 4.415 3.960 -0.000 0.000 0.274 330 G C 0.748 175.611 174.900 -0.061 0.000 1.007 330 G CA -0.026 45.022 45.100 -0.086 0.000 0.825 330 G HN 0.269 nan 8.290 nan 0.000 0.508 331 G N -0.890 107.889 108.800 -0.034 0.000 2.198 331 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.156 331 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.156 331 G C 0.529 175.426 174.900 -0.006 0.000 1.012 331 G CA -0.063 45.029 45.100 -0.014 0.000 0.692 331 G HN 1.002 nan 8.290 nan 0.000 0.492 332 C N 1.945 121.247 119.300 0.004 0.000 2.523 332 C HA 0.428 4.888 4.460 -0.000 0.000 0.406 332 C C 2.075 177.076 174.990 0.018 0.000 1.449 332 C CA 0.889 59.931 59.018 0.040 0.000 1.588 332 C CB -0.229 27.563 27.740 0.087 0.000 2.514 332 C HN 1.322 nan 8.230 nan 0.000 0.606 333 V N 2.818 122.709 119.914 -0.039 0.000 3.319 333 V HA 0.315 4.434 4.120 -0.000 0.000 0.317 333 V C 0.663 176.714 176.094 -0.071 0.000 1.411 333 V CA -0.075 62.190 62.300 -0.058 0.000 1.112 333 V CB -1.558 30.216 31.823 -0.082 0.000 1.031 333 V HN 0.927 nan 8.190 nan 0.000 0.448 334 H N 1.177 120.258 119.070 0.019 0.000 2.929 334 H HA 0.522 5.078 4.556 0.001 0.000 0.317 334 H C 1.618 176.954 175.328 0.014 0.000 1.031 334 H CA 0.654 56.713 56.048 0.018 0.000 1.466 334 H CB 1.806 31.581 29.762 0.021 0.000 1.482 334 H HN 0.370 nan 8.280 nan 0.000 0.561 335 A N 3.797 126.689 122.820 0.120 0.000 1.940 335 A HA -0.106 4.214 4.320 -0.000 0.000 0.219 335 A C 0.992 178.621 177.584 0.074 0.000 1.176 335 A CA 1.046 53.126 52.037 0.073 0.000 0.631 335 A CB 0.030 19.061 19.000 0.052 0.000 0.814 335 A HN 0.437 nan 8.150 nan 0.000 0.446 336 V N 1.113 121.078 119.914 0.086 0.000 2.288 336 V HA 0.217 4.337 4.120 -0.000 0.000 0.266 336 V C 0.370 176.502 176.094 0.063 0.000 1.048 336 V CA -0.472 61.863 62.300 0.058 0.000 0.842 336 V CB 0.646 32.491 31.823 0.037 0.000 1.064 336 V HN 0.280 nan 8.190 nan 0.000 0.472 337 V N 5.967 125.920 119.914 0.064 0.000 2.814 337 V HA -0.050 4.070 4.120 -0.000 0.000 0.307 337 V C 0.767 176.877 176.094 0.027 0.000 1.089 337 V CA 0.302 62.641 62.300 0.065 0.000 1.212 337 V CB 0.660 32.514 31.823 0.050 0.000 0.912 337 V HN 0.997 nan 8.190 nan 0.000 0.497 338 C N 6.317 125.636 119.300 0.032 0.000 2.657 338 C HA 0.211 4.670 4.460 -0.000 0.000 0.404 338 C C 1.735 176.718 174.990 -0.011 0.000 1.291 338 C CA -0.423 58.589 59.018 -0.010 0.000 2.218 338 C CB 0.191 27.946 27.740 0.026 0.000 2.687 338 C HN 0.916 nan 8.230 nan 0.000 0.634 339 L N 1.088 122.287 121.223 -0.040 0.000 2.477 339 L HA 0.125 4.464 4.340 -0.000 0.000 0.220 339 L C 0.868 177.713 176.870 -0.042 0.000 1.106 339 L CA 0.765 55.573 54.840 -0.053 0.000 0.851 339 L CB -0.363 41.621 42.059 -0.126 0.000 0.994 339 L HN 0.824 nan 8.230 nan 0.000 0.462 340 R N -1.887 118.604 120.500 -0.015 0.000 2.741 340 R HA 0.253 4.593 4.340 -0.000 0.000 0.274 340 R C -0.900 175.399 176.300 -0.002 0.000 1.029 340 R CA -0.802 55.292 56.100 -0.009 0.000 0.880 340 R CB 0.560 30.857 30.300 -0.007 0.000 1.264 340 R HN -0.153 nan 8.270 nan 0.000 0.465 341 Q N 0.780 120.552 119.800 -0.048 0.000 2.332 341 Q HA 0.327 4.667 4.340 -0.000 0.000 0.263 341 Q C -0.017 175.924 176.000 -0.098 0.000 0.979 341 Q CA 0.144 55.888 55.803 -0.098 0.000 0.885 341 Q CB 0.794 29.435 28.738 -0.161 0.000 1.218 341 Q HN 0.788 nan 8.270 nan 0.000 0.405 342 G N 4.192 112.934 108.800 -0.097 0.000 2.484 342 G HA2 0.085 4.045 3.960 -0.000 0.000 0.235 342 G HA3 0.085 4.045 3.960 -0.000 0.000 0.235 342 G C -1.915 172.798 174.900 -0.312 0.000 1.282 342 G CA -1.049 43.872 45.100 -0.297 0.000 0.857 342 G HN 0.675 nan 8.290 nan 0.000 0.571 343 P HA -0.032 nan 4.420 nan 0.000 0.223 343 P C 1.413 178.565 177.300 -0.246 0.000 1.151 343 P CA 0.333 63.241 63.100 -0.320 0.000 0.787 343 P CB 0.242 31.727 31.700 -0.359 0.000 0.788 344 L N -2.994 118.006 121.223 -0.372 0.000 2.607 344 L HA 0.184 4.524 4.340 -0.000 0.000 0.228 344 L C 0.606 177.427 176.870 -0.081 0.000 1.123 344 L CA -0.866 53.770 54.840 -0.341 0.000 0.890 344 L CB -1.647 39.906 42.059 -0.843 0.000 1.103 344 L HN -0.004 nan 8.230 nan 0.000 0.468 345 Y N 0.722 120.959 120.300 -0.105 0.000 2.610 345 Y HA 0.420 4.969 4.550 -0.001 0.000 0.332 345 Y C 0.824 176.755 175.900 0.052 0.000 1.201 345 Y CA 0.764 58.894 58.100 0.051 0.000 1.465 345 Y CB 0.313 38.787 38.460 0.023 0.000 1.283 345 Y HN 0.142 nan 8.280 nan 0.000 0.563 346 G N 4.817 113.150 108.800 -0.778 0.000 2.341 346 G HA2 0.091 4.051 3.960 -0.000 0.000 0.293 346 G HA3 0.091 4.051 3.960 -0.000 0.000 0.293 346 G C -2.313 172.382 174.900 -0.342 0.000 1.298 346 G CA -0.470 44.299 45.100 -0.553 0.000 0.868 346 G HN 0.490 nan 8.290 nan 0.000 0.540 347 P HA 0.307 nan 4.420 nan 0.000 0.229 347 P C 1.182 178.438 177.300 -0.073 0.000 1.160 347 P CA 1.794 64.822 63.100 -0.120 0.000 0.777 347 P CB 0.038 31.690 31.700 -0.080 0.000 0.814 348 G N 0.247 109.013 108.800 -0.055 0.000 2.796 348 G HA2 0.108 4.068 3.960 -0.000 0.000 0.571 348 G HA3 0.108 4.068 3.960 -0.000 0.000 0.571 348 G C -0.355 174.535 174.900 -0.016 0.000 1.370 348 G CA -0.417 44.673 45.100 -0.017 0.000 0.856 348 G HN 0.551 nan 8.290 nan 0.000 0.538 349 A N -0.121 122.695 122.820 -0.005 0.000 3.258 349 A HA 0.716 5.036 4.320 -0.000 0.000 0.318 349 A C 0.405 177.985 177.584 -0.007 0.000 0.990 349 A CA 0.819 52.852 52.037 -0.006 0.000 0.885 349 A CB 0.268 19.267 19.000 -0.001 0.000 1.090 349 A HN 1.522 nan 8.150 nan 0.000 0.479 350 T N 0.760 115.307 114.554 -0.013 0.000 2.870 350 T HA 0.200 4.550 4.350 -0.000 0.000 0.300 350 T C 1.553 176.245 174.700 -0.013 0.000 0.989 350 T CA -0.022 62.069 62.100 -0.015 0.000 1.139 350 T CB 1.479 70.334 68.868 -0.022 0.000 0.920 350 T HN 0.227 nan 8.240 nan 0.000 0.537 351 V N 2.016 121.923 119.914 -0.012 0.000 2.535 351 V HA 0.248 4.367 4.120 -0.000 0.000 0.246 351 V C 1.066 177.153 176.094 -0.012 0.000 1.045 351 V CA 1.435 63.728 62.300 -0.010 0.000 1.058 351 V CB -0.286 31.532 31.823 -0.008 0.000 0.689 351 V HN 1.049 nan 8.190 nan 0.000 0.461 352 A N -1.184 121.627 122.820 -0.016 0.000 2.488 352 A HA 0.743 5.063 4.320 -0.000 0.000 0.298 352 A C -0.128 177.441 177.584 -0.024 0.000 1.044 352 A CA 0.131 52.157 52.037 -0.018 0.000 0.693 352 A CB 1.313 20.302 19.000 -0.017 0.000 1.272 352 A HN 0.305 nan 8.150 nan 0.000 0.402 353 G N 0.785 109.571 108.800 -0.024 0.000 2.568 353 G HA2 0.738 4.697 3.960 -0.000 0.000 0.293 353 G HA3 0.738 4.697 3.960 -0.000 0.000 0.293 353 G C -2.535 172.346 174.900 -0.033 0.000 1.347 353 G CA -1.609 43.474 45.100 -0.029 0.000 1.039 353 G HN 0.587 nan 8.290 nan 0.000 0.523 354 P HA 0.142 nan 4.420 nan 0.000 0.264 354 P C -0.731 176.548 177.300 -0.036 0.000 1.193 354 P CA 0.428 63.500 63.100 -0.047 0.000 0.763 354 P CB 0.709 32.380 31.700 -0.048 0.000 0.810 355 Q N 1.403 121.178 119.800 -0.042 0.000 2.527 355 Q HA 0.484 4.824 4.340 -0.000 0.000 0.280 355 Q C -1.617 174.372 176.000 -0.017 0.000 0.977 355 Q CA -1.009 54.782 55.803 -0.020 0.000 0.837 355 Q CB 1.961 30.692 28.738 -0.013 0.000 1.454 355 Q HN 0.580 nan 8.270 nan 0.000 0.387 356 Q N 0.482 120.296 119.800 0.023 0.000 2.416 356 Q HA 0.555 4.895 4.340 -0.000 0.000 0.281 356 Q C -0.541 175.502 176.000 0.071 0.000 1.067 356 Q CA -1.021 54.825 55.803 0.072 0.000 0.809 356 Q CB 2.372 31.214 28.738 0.173 0.000 1.418 356 Q HN 0.709 nan 8.270 nan 0.000 0.411 357 R N 1.151 121.703 120.500 0.086 0.000 2.112 357 R HA 0.163 4.503 4.340 -0.000 0.000 0.216 357 R C 0.929 177.257 176.300 0.047 0.000 1.080 357 R CA 1.098 57.233 56.100 0.058 0.000 0.996 357 R CB 0.199 30.534 30.300 0.058 0.000 0.902 357 R HN 0.758 nan 8.270 nan 0.000 0.449 358 G N 0.208 109.049 108.800 0.067 0.000 2.849 358 G HA2 0.142 4.102 3.960 -0.000 0.000 0.174 358 G HA3 0.142 4.102 3.960 -0.000 0.000 0.174 358 G C -0.129 174.734 174.900 -0.061 0.000 1.370 358 G CA -0.084 45.006 45.100 -0.017 0.000 1.040 358 G HN 0.222 nan 8.290 nan 0.000 0.582 359 S N -1.427 114.129 115.700 -0.240 0.000 2.794 359 S HA 0.281 4.750 4.470 -0.000 0.000 0.244 359 S C 0.113 174.511 174.600 -0.336 0.000 1.045 359 S CA -0.469 57.606 58.200 -0.208 0.000 1.114 359 S CB -0.061 63.038 63.200 -0.169 0.000 1.085 359 S HN 0.525 nan 8.310 nan 0.000 0.488 360 H N 0.579 119.522 119.070 -0.211 0.000 2.563 360 H HA 0.412 4.968 4.556 -0.001 0.000 0.264 360 H C -0.529 174.398 175.328 -0.668 0.000 0.957 360 H CA 0.094 55.846 56.048 -0.493 0.000 1.173 360 H CB 0.211 29.527 29.762 -0.744 0.000 1.420 360 H HN 0.483 nan 8.280 nan 0.000 0.551 361 F N 0.320 120.317 119.950 0.079 0.000 2.579 361 F HA 0.442 4.968 4.527 -0.001 0.000 0.324 361 F C 0.207 176.019 175.800 0.019 0.000 1.058 361 F CA -1.377 56.651 58.000 0.047 0.000 0.944 361 F CB 1.903 40.927 39.000 0.040 0.000 1.245 361 F HN -0.279 nan 8.300 nan 0.000 0.477 362 V N -0.848 119.201 119.914 0.226 0.000 3.007 362 V HA 0.743 4.863 4.120 -0.000 0.000 0.311 362 V C -0.556 175.600 176.094 0.103 0.000 1.120 362 V CA -1.050 61.322 62.300 0.119 0.000 0.980 362 V CB 1.065 32.929 31.823 0.069 0.000 1.033 362 V HN 0.609 nan 8.190 nan 0.000 0.429 363 V N 0.000 119.949 119.914 0.059 0.000 2.409 363 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 363 V CA 0.000 62.320 62.300 0.034 0.000 1.235 363 V CB 0.000 31.833 31.823 0.016 0.000 1.184 363 V HN 0.000 nan 8.190 nan 0.000 0.556