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 2eax_1_C DATA FIRST_RESID 210 DATA SEQUENCE cPGIVPRSVW GARETHcPRM TLPAKYGIII HTAGRTcNIS DEcRLLVRDI DATA SEQUENCE QSFYIDRLKS cDIGYNFLVG QDGAIYEGVG WNVQGSSTPG YDDIALGITF DATA SEQUENCE MGTFTGIPPN AAALEAAQDL IQcAMVKGYL TPNYLLVGHS DVARTLSPGQ DATA SEQUENCE ALYNIISTWP HFKH 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 210 c HA 0.000 nan 4.570 nan 0.000 0.325 210 c C 0.000 174.166 174.090 0.127 0.000 1.270 210 c CA 0.000 56.435 56.329 0.176 0.000 1.963 210 c CB 0.000 42.651 42.510 0.235 0.000 2.134 211 P HA 0.489 nan 4.420 nan 0.000 0.274 211 P C 0.679 177.988 177.300 0.015 0.000 1.246 211 P CA 1.215 64.337 63.100 0.036 0.000 0.795 211 P CB 0.378 32.087 31.700 0.016 0.000 1.006 212 G N 0.371 109.169 108.800 -0.003 0.000 2.182 212 G HA2 -0.149 3.812 3.960 0.003 0.000 0.248 212 G HA3 -0.149 3.812 3.960 0.003 0.000 0.248 212 G C -0.254 174.613 174.900 -0.055 0.000 1.042 212 G CA -0.456 44.625 45.100 -0.031 0.000 0.775 212 G HN 0.400 nan 8.290 nan 0.000 0.501 213 I N 0.794 121.345 120.570 -0.031 0.000 2.468 213 I HA 0.399 4.571 4.170 0.003 0.000 0.284 213 I C 0.583 176.676 176.117 -0.040 0.000 1.038 213 I CA -1.361 59.922 61.300 -0.029 0.000 1.083 213 I CB 1.407 39.460 38.000 0.089 0.000 1.223 213 I HN 0.292 nan 8.210 nan 0.000 0.443 214 V N 7.328 127.146 119.914 -0.161 0.000 2.455 214 V HA 0.527 4.649 4.120 0.003 0.000 0.273 214 V C -2.118 174.039 176.094 0.105 0.000 1.045 214 V CA -1.170 61.083 62.300 -0.079 0.000 0.976 214 V CB 0.738 32.428 31.823 -0.221 0.000 0.993 214 V HN 0.562 nan 8.190 nan 0.000 0.475 215 P HA 0.229 nan 4.420 nan 0.000 0.272 215 P C 0.435 177.813 177.300 0.130 0.000 1.240 215 P CA -0.242 62.938 63.100 0.134 0.000 0.791 215 P CB 0.945 32.678 31.700 0.055 0.000 0.978 216 R N 0.573 121.068 120.500 -0.008 0.000 2.105 216 R HA -0.132 4.210 4.340 0.003 0.000 0.239 216 R C 2.520 178.434 176.300 -0.644 0.000 1.135 216 R CA 2.353 58.173 56.100 -0.467 0.000 0.967 216 R CB -0.765 29.347 30.300 -0.313 0.000 0.861 216 R HN 0.651 nan 8.270 nan 0.000 0.442 217 S N -0.064 115.459 115.700 -0.294 0.000 2.402 217 S HA -0.081 4.391 4.470 0.003 0.000 0.229 217 S C 2.050 176.552 174.600 -0.165 0.000 1.021 217 S CA 1.182 59.247 58.200 -0.224 0.000 0.974 217 S CB -0.323 62.806 63.200 -0.118 0.000 0.800 217 S HN 0.070 nan 8.310 nan 0.000 0.484 218 V N 1.671 121.537 119.914 -0.081 0.000 2.358 218 V HA -0.051 4.070 4.120 0.003 0.000 0.246 218 V C 2.381 178.548 176.094 0.122 0.000 1.047 218 V CA 1.570 63.893 62.300 0.038 0.000 1.035 218 V CB -0.989 30.897 31.823 0.105 0.000 0.658 218 V HN 0.920 nan 8.190 nan 0.000 0.452 219 W N 0.542 121.886 121.300 0.074 0.000 3.353 219 W HA 0.480 5.141 4.660 0.002 0.000 0.304 219 W C 0.877 177.429 176.519 0.053 0.000 1.273 219 W CA 0.117 57.518 57.345 0.093 0.000 1.773 219 W CB -0.743 28.814 29.460 0.160 0.000 1.095 219 W HN 0.397 nan 8.180 nan 0.000 0.676 220 G N 2.095 110.722 108.800 -0.289 0.000 2.353 220 G HA2 -0.003 3.959 3.960 0.003 0.000 0.294 220 G HA3 -0.003 3.959 3.960 0.003 0.000 0.294 220 G C 0.297 174.877 174.900 -0.534 0.000 1.077 220 G CA -0.085 44.825 45.100 -0.317 0.000 1.098 220 G HN 0.710 nan 8.290 nan 0.000 0.511 221 A N 0.415 122.617 122.820 -1.030 0.000 2.351 221 A HA 0.785 5.106 4.320 0.003 0.000 0.257 221 A C 0.952 178.312 177.584 -0.372 0.000 1.087 221 A CA -0.071 51.411 52.037 -0.925 0.000 0.798 221 A CB 0.482 18.801 19.000 -1.136 0.000 1.033 221 A HN 0.734 nan 8.150 nan 0.000 0.488 222 R N 0.396 120.784 120.500 -0.187 0.000 2.615 222 R HA 0.272 4.613 4.340 0.003 0.000 0.270 222 R C 0.120 176.354 176.300 -0.110 0.000 1.081 222 R CA -0.289 55.752 56.100 -0.100 0.000 1.154 222 R CB 0.630 30.913 30.300 -0.028 0.000 1.063 222 R HN 0.842 nan 8.270 nan 0.000 0.519 223 E N 1.135 121.286 120.200 -0.082 0.000 2.313 223 E HA 0.117 4.468 4.350 0.003 0.000 0.276 223 E C -0.758 175.801 176.600 -0.068 0.000 1.031 223 E CA -0.148 56.196 56.400 -0.092 0.000 0.857 223 E CB 0.945 30.619 29.700 -0.044 0.000 1.040 223 E HN 0.667 nan 8.360 nan 0.000 0.408 224 T N 1.168 115.623 114.554 -0.165 0.000 2.787 224 T HA 0.431 4.783 4.350 0.003 0.000 0.297 224 T C -1.034 173.452 174.700 -0.355 0.000 1.221 224 T CA -0.902 61.135 62.100 -0.106 0.000 1.006 224 T CB 1.231 70.058 68.868 -0.068 0.000 1.328 224 T HN 0.530 nan 8.240 nan 0.000 0.509 225 H N -0.771 118.286 119.070 -0.023 0.000 2.596 225 H HA 0.539 5.096 4.556 0.003 0.000 0.240 225 H C -0.631 174.687 175.328 -0.017 0.000 1.406 225 H CA -0.604 55.433 56.048 -0.019 0.000 1.504 225 H CB 0.019 29.772 29.762 -0.016 0.000 1.688 225 H HN 0.842 nan 8.280 nan 0.000 0.546 226 c N 1.702 120.320 118.600 0.030 0.000 2.358 226 c HA 0.431 5.003 4.570 0.003 0.000 0.354 226 c C -1.693 172.407 174.090 0.016 0.000 1.183 226 c CA -1.707 54.632 56.329 0.018 0.000 2.150 226 c CB 0.916 43.418 42.510 -0.013 0.000 2.361 226 c HN 0.534 nan 8.230 nan 0.000 0.535 227 P HA 0.062 nan 4.420 nan 0.000 0.260 227 P C -0.150 177.157 177.300 0.013 0.000 1.172 227 P CA 0.689 63.799 63.100 0.016 0.000 0.760 227 P CB 0.257 31.966 31.700 0.015 0.000 0.773 228 R N 2.448 122.959 120.500 0.018 0.000 2.615 228 R HA 0.512 4.854 4.340 0.003 0.000 0.270 228 R C 0.289 176.605 176.300 0.027 0.000 1.081 228 R CA -0.601 55.511 56.100 0.019 0.000 1.154 228 R CB 0.484 30.797 30.300 0.022 0.000 1.063 228 R HN 0.464 nan 8.270 nan 0.000 0.519 229 M N 0.262 119.883 119.600 0.035 0.000 2.404 229 M HA 0.183 4.665 4.480 0.003 0.000 0.338 229 M C -0.525 175.808 176.300 0.056 0.000 1.150 229 M CA -0.136 55.194 55.300 0.050 0.000 1.016 229 M CB 2.213 34.851 32.600 0.065 0.000 1.672 229 M HN 0.400 nan 8.290 nan 0.000 0.448 230 T N 4.473 119.063 114.554 0.060 0.000 2.771 230 T HA 0.523 4.875 4.350 0.003 0.000 0.291 230 T C -0.733 174.014 174.700 0.077 0.000 0.954 230 T CA -0.512 61.624 62.100 0.059 0.000 1.045 230 T CB 0.154 69.053 68.868 0.052 0.000 0.917 230 T HN 0.402 nan 8.240 nan 0.000 0.484 231 L N 7.239 128.507 121.223 0.074 0.000 2.375 231 L HA 0.611 4.953 4.340 0.003 0.000 0.268 231 L C -1.394 175.528 176.870 0.086 0.000 1.058 231 L CA -1.812 53.084 54.840 0.093 0.000 0.803 231 L CB 0.537 42.648 42.059 0.087 0.000 1.212 231 L HN 0.542 nan 8.230 nan 0.000 0.451 232 P HA 0.472 nan 4.420 nan 0.000 0.278 232 P C -1.498 175.888 177.300 0.144 0.000 1.266 232 P CA -0.632 62.544 63.100 0.126 0.000 0.807 232 P CB 1.232 33.002 31.700 0.116 0.000 1.094 233 A N 1.140 124.063 122.820 0.171 0.000 2.304 233 A HA 0.353 4.674 4.320 0.003 0.000 0.301 233 A C 1.187 178.902 177.584 0.219 0.000 1.132 233 A CA -0.549 51.607 52.037 0.198 0.000 0.819 233 A CB 0.543 19.671 19.000 0.214 0.000 1.094 233 A HN 0.633 nan 8.150 nan 0.000 0.492 234 K N 0.156 120.722 120.400 0.277 0.000 2.308 234 K HA 0.169 4.490 4.320 0.003 0.000 0.197 234 K C -0.717 176.022 176.600 0.232 0.000 1.049 234 K CA 0.415 56.861 56.287 0.264 0.000 0.991 234 K CB 0.058 32.723 32.500 0.275 0.000 0.836 234 K HN 0.545 nan 8.250 nan 0.000 0.500 235 Y N 0.819 121.252 120.300 0.221 0.000 2.487 235 Y HA 0.572 5.124 4.550 0.003 0.000 0.337 235 Y C 0.285 176.298 175.900 0.188 0.000 1.076 235 Y CA -1.020 57.219 58.100 0.232 0.000 1.115 235 Y CB 2.324 40.922 38.460 0.229 0.000 1.235 235 Y HN 0.094 nan 8.280 nan 0.000 0.468 236 G N 3.280 112.280 108.800 0.333 0.000 2.730 236 G HA2 0.581 4.542 3.960 0.003 0.000 0.291 236 G HA3 0.581 4.542 3.960 0.003 0.000 0.291 236 G C -1.517 173.521 174.900 0.230 0.000 1.456 236 G CA -0.561 44.668 45.100 0.215 0.000 0.996 236 G HN 0.388 nan 8.290 nan 0.000 0.528 237 I N 2.485 123.158 120.570 0.173 0.000 2.378 237 I HA 0.460 4.632 4.170 0.003 0.000 0.291 237 I C -0.071 176.099 176.117 0.089 0.000 0.992 237 I CA -1.401 59.975 61.300 0.125 0.000 1.154 237 I CB 1.399 39.423 38.000 0.041 0.000 1.315 237 I HN 0.289 nan 8.210 nan 0.000 0.448 238 I N 6.613 127.254 120.570 0.119 0.000 2.342 238 I HA 0.407 4.578 4.170 0.003 0.000 0.291 238 I C -0.208 175.975 176.117 0.110 0.000 1.010 238 I CA -0.216 61.159 61.300 0.126 0.000 1.308 238 I CB 1.058 39.105 38.000 0.079 0.000 1.400 238 I HN 0.404 nan 8.210 nan 0.000 0.488 239 I N 5.212 125.851 120.570 0.115 0.000 2.934 239 I HA 0.386 4.558 4.170 0.003 0.000 0.306 239 I C -0.330 175.932 176.117 0.243 0.000 1.110 239 I CA -0.430 60.947 61.300 0.127 0.000 1.019 239 I CB 2.160 40.127 38.000 -0.056 0.000 1.227 239 I HN 0.606 nan 8.210 nan 0.000 0.434 240 H N -1.034 118.098 119.070 0.104 0.000 2.690 240 H HA 0.488 5.045 4.556 0.003 0.000 0.368 240 H C 0.103 175.448 175.328 0.028 0.000 1.150 240 H CA -0.443 55.675 56.048 0.118 0.000 1.174 240 H CB 1.682 31.530 29.762 0.143 0.000 1.684 240 H HN 0.640 nan 8.280 nan 0.000 0.538 241 T N -0.185 114.299 114.554 -0.117 0.000 3.023 241 T HA 0.138 4.490 4.350 0.003 0.000 0.266 241 T C 1.496 175.976 174.700 -0.367 0.000 1.093 241 T CA 0.312 62.319 62.100 -0.155 0.000 1.129 241 T CB -0.340 68.483 68.868 -0.076 0.000 0.899 241 T HN 1.331 nan 8.240 nan 0.000 0.491 242 A N -0.036 122.332 122.820 -0.754 0.000 2.925 242 A HA 0.135 4.457 4.320 0.003 0.000 0.265 242 A C 0.845 178.209 177.584 -0.367 0.000 1.419 242 A CA 1.023 52.645 52.037 -0.692 0.000 0.807 242 A CB -1.976 16.713 19.000 -0.519 0.000 1.043 242 A HN 1.309 nan 8.150 nan 0.000 0.600 243 G N -1.024 107.582 108.800 -0.324 0.000 3.247 243 G HA2 0.691 4.653 3.960 0.003 0.000 0.226 243 G HA3 0.691 4.653 3.960 0.003 0.000 0.226 243 G C -0.100 174.670 174.900 -0.217 0.000 1.220 243 G CA -0.191 44.767 45.100 -0.236 0.000 0.875 243 G HN 1.255 nan 8.290 nan 0.000 0.606 244 R N -1.332 119.070 120.500 -0.164 0.000 2.637 244 R HA 0.622 4.964 4.340 0.003 0.000 0.269 244 R C -0.298 175.929 176.300 -0.121 0.000 1.089 244 R CA -0.030 55.991 56.100 -0.132 0.000 1.177 244 R CB 0.950 31.192 30.300 -0.097 0.000 1.091 244 R HN 0.447 nan 8.270 nan 0.000 0.540 245 T N -0.531 113.971 114.554 -0.086 0.000 2.905 245 T HA 0.595 4.946 4.350 0.003 0.000 0.283 245 T C -0.991 173.694 174.700 -0.025 0.000 1.031 245 T CA -0.484 61.592 62.100 -0.041 0.000 1.002 245 T CB 0.952 69.827 68.868 0.012 0.000 1.200 245 T HN 0.889 nan 8.240 nan 0.000 0.560 246 c N 1.627 120.224 118.600 -0.005 0.000 2.783 246 c HA 0.751 5.323 4.570 0.003 0.000 0.312 246 c C 0.514 174.618 174.090 0.023 0.000 1.182 246 c CA -0.746 55.575 56.329 -0.013 0.000 1.432 246 c CB 0.325 42.795 42.510 -0.067 0.000 1.933 246 c HN 0.934 nan 8.230 nan 0.000 0.473 247 N N 0.412 119.128 118.700 0.027 0.000 2.317 247 N HA 0.326 5.068 4.740 0.003 0.000 0.199 247 N C 0.080 175.617 175.510 0.045 0.000 1.145 247 N CA 0.151 53.227 53.050 0.044 0.000 0.882 247 N CB 0.434 38.947 38.487 0.042 0.000 1.113 247 N HN 0.916 nan 8.380 nan 0.000 0.486 248 I N -1.941 118.651 120.570 0.036 0.000 2.441 248 I HA 0.510 4.681 4.170 0.003 0.000 0.295 248 I C 0.887 177.038 176.117 0.056 0.000 0.994 248 I CA -0.634 60.693 61.300 0.045 0.000 1.144 248 I CB 2.067 40.089 38.000 0.036 0.000 1.314 248 I HN -0.200 nan 8.210 nan 0.000 0.445 249 S N 3.735 119.485 115.700 0.084 0.000 2.435 249 S HA -0.318 4.153 4.470 0.003 0.000 0.250 249 S C 1.558 176.225 174.600 0.111 0.000 1.065 249 S CA 2.535 60.811 58.200 0.126 0.000 1.243 249 S CB -0.583 62.686 63.200 0.116 0.000 1.158 249 S HN 1.008 nan 8.310 nan 0.000 0.430 250 D N 1.043 121.495 120.400 0.085 0.000 2.239 250 D HA -0.230 4.412 4.640 0.003 0.000 0.202 250 D C 1.703 178.032 176.300 0.048 0.000 0.993 250 D CA 1.626 55.671 54.000 0.075 0.000 0.874 250 D CB -0.510 40.325 40.800 0.058 0.000 0.922 250 D HN 0.737 nan 8.370 nan 0.000 0.464 251 E N -0.258 119.958 120.200 0.028 0.000 2.112 251 E HA -0.091 4.261 4.350 0.003 0.000 0.190 251 E C 1.729 178.299 176.600 -0.050 0.000 0.979 251 E CA 0.765 57.163 56.400 -0.002 0.000 0.814 251 E CB -0.051 29.649 29.700 -0.001 0.000 0.762 251 E HN 0.280 nan 8.360 nan 0.000 0.460 252 c N 0.799 119.352 118.600 -0.079 0.000 2.466 252 c HA 0.075 4.646 4.570 0.003 0.000 0.278 252 c C 2.596 176.474 174.090 -0.354 0.000 1.288 252 c CA 0.357 56.528 56.329 -0.262 0.000 1.722 252 c CB -0.961 41.334 42.510 -0.358 0.000 2.017 252 c HN 0.458 nan 8.230 nan 0.000 0.488 253 R N 0.435 120.861 120.500 -0.124 0.000 2.117 253 R HA -0.193 4.149 4.340 0.003 0.000 0.243 253 R C 2.003 178.314 176.300 0.019 0.000 1.143 253 R CA 1.380 57.503 56.100 0.037 0.000 0.968 253 R CB -0.609 29.827 30.300 0.226 0.000 0.863 253 R HN 0.444 nan 8.270 nan 0.000 0.444 254 L N 0.760 121.982 121.223 -0.003 0.000 2.156 254 L HA -0.049 4.293 4.340 0.003 0.000 0.208 254 L C 1.969 178.815 176.870 -0.040 0.000 1.095 254 L CA 1.317 56.166 54.840 0.015 0.000 0.770 254 L CB -0.237 41.831 42.059 0.015 0.000 0.914 254 L HN 0.148 nan 8.230 nan 0.000 0.439 255 L N -1.501 119.649 121.223 -0.122 0.000 2.201 255 L HA -0.135 4.207 4.340 0.003 0.000 0.212 255 L C 2.126 178.883 176.870 -0.187 0.000 1.105 255 L CA 0.797 55.551 54.840 -0.143 0.000 0.775 255 L CB -0.024 41.930 42.059 -0.175 0.000 0.913 255 L HN 0.153 nan 8.230 nan 0.000 0.440 256 V N -0.538 119.180 119.914 -0.326 0.000 2.591 256 V HA -0.172 3.949 4.120 0.003 0.000 0.249 256 V C 2.488 178.415 176.094 -0.278 0.000 1.053 256 V CA 1.255 63.248 62.300 -0.512 0.000 1.068 256 V CB -0.602 30.542 31.823 -1.132 0.000 0.689 256 V HN 0.428 nan 8.190 nan 0.000 0.462 257 R N 0.280 120.791 120.500 0.018 0.000 2.075 257 R HA -0.141 4.201 4.340 0.003 0.000 0.232 257 R C 2.052 178.452 176.300 0.166 0.000 1.126 257 R CA 1.690 57.967 56.100 0.296 0.000 0.963 257 R CB -0.448 30.024 30.300 0.287 0.000 0.858 257 R HN 0.500 nan 8.270 nan 0.000 0.435 258 D N 0.673 121.120 120.400 0.080 0.000 2.144 258 D HA -0.127 4.514 4.640 0.003 0.000 0.199 258 D C 1.885 178.252 176.300 0.111 0.000 0.984 258 D CA 0.937 54.983 54.000 0.077 0.000 0.834 258 D CB -0.039 40.776 40.800 0.026 0.000 0.955 258 D HN 0.120 nan 8.370 nan 0.000 0.465 259 I N 0.846 121.467 120.570 0.085 0.000 2.286 259 I HA -0.185 3.986 4.170 0.003 0.000 0.245 259 I C 2.456 178.729 176.117 0.260 0.000 1.104 259 I CA 0.856 62.252 61.300 0.159 0.000 1.397 259 I CB -1.019 37.050 38.000 0.116 0.000 1.072 259 I HN 0.112 nan 8.210 nan 0.000 0.417 260 Q N 0.955 120.871 119.800 0.192 0.000 2.050 260 Q HA -0.181 4.160 4.340 0.003 0.000 0.202 260 Q C 2.307 178.432 176.000 0.209 0.000 0.980 260 Q CA 2.307 58.234 55.803 0.205 0.000 0.840 260 Q CB 0.121 29.022 28.738 0.271 0.000 0.898 260 Q HN 0.361 nan 8.270 nan 0.000 0.424 261 S N 0.266 116.080 115.700 0.190 0.000 2.399 261 S HA -0.140 4.332 4.470 0.003 0.000 0.231 261 S C 1.370 176.052 174.600 0.136 0.000 1.022 261 S CA 1.132 59.417 58.200 0.142 0.000 0.983 261 S CB -0.411 62.865 63.200 0.126 0.000 0.803 261 S HN 0.477 nan 8.310 nan 0.000 0.480 262 F N 0.987 120.966 119.950 0.049 0.000 2.146 262 F HA -0.070 4.459 4.527 0.002 0.000 0.298 262 F C 1.925 177.694 175.800 -0.052 0.000 1.096 262 F CA 1.081 59.069 58.000 -0.020 0.000 1.275 262 F CB -0.423 38.541 39.000 -0.060 0.000 1.008 262 F HN 0.133 nan 8.300 nan 0.000 0.480 263 Y N -0.102 120.203 120.300 0.009 0.000 2.163 263 Y HA -0.202 4.350 4.550 0.003 0.000 0.288 263 Y C 2.222 178.041 175.900 -0.135 0.000 1.136 263 Y CA 1.846 59.893 58.100 -0.089 0.000 1.147 263 Y CB -0.539 37.889 38.460 -0.053 0.000 0.987 263 Y HN 0.013 nan 8.280 nan 0.000 0.509 264 I N -0.094 120.524 120.570 0.080 0.000 2.163 264 I HA -0.262 3.909 4.170 0.003 0.000 0.240 264 I C 1.868 177.955 176.117 -0.050 0.000 1.081 264 I CA 1.615 62.926 61.300 0.018 0.000 1.353 264 I CB -0.582 37.438 38.000 0.033 0.000 1.054 264 I HN 0.128 nan 8.210 nan 0.000 0.407 265 D N -0.140 120.213 120.400 -0.078 0.000 2.120 265 D HA -0.040 4.601 4.640 0.003 0.000 0.202 265 D C 2.366 178.547 176.300 -0.199 0.000 0.972 265 D CA 0.918 54.855 54.000 -0.106 0.000 0.837 265 D CB -0.131 40.630 40.800 -0.065 0.000 0.989 265 D HN 0.147 nan 8.370 nan 0.000 0.469 266 R N 0.108 120.375 120.500 -0.387 0.000 2.090 266 R HA 0.193 4.534 4.340 0.003 0.000 0.219 266 R C 2.439 178.437 176.300 -0.503 0.000 1.100 266 R CA 0.165 55.939 56.100 -0.544 0.000 0.991 266 R CB -0.693 28.971 30.300 -1.059 0.000 0.893 266 R HN 0.232 nan 8.270 nan 0.000 0.443 267 L N 0.928 121.816 121.223 -0.558 0.000 2.418 267 L HA 0.033 4.375 4.340 0.003 0.000 0.218 267 L C 0.168 176.944 176.870 -0.156 0.000 1.125 267 L CA 0.379 55.015 54.840 -0.340 0.000 0.835 267 L CB 0.100 41.939 42.059 -0.366 0.000 0.953 267 L HN 0.080 nan 8.230 nan 0.000 0.454 268 K N -0.177 120.145 120.400 -0.130 0.000 3.291 268 K HA -0.144 4.177 4.320 0.003 0.000 0.290 268 K C 0.225 176.815 176.600 -0.016 0.000 1.235 268 K CA 0.602 56.851 56.287 -0.063 0.000 0.848 268 K CB -2.185 30.280 32.500 -0.057 0.000 1.295 268 K HN 0.303 nan 8.250 nan 0.000 0.497 269 S N -0.811 114.900 115.700 0.019 0.000 2.632 269 S HA 0.242 4.714 4.470 0.003 0.000 0.271 269 S C 1.648 176.268 174.600 0.034 0.000 1.260 269 S CA -0.103 58.133 58.200 0.059 0.000 1.010 269 S CB 1.420 64.723 63.200 0.172 0.000 0.965 269 S HN 0.409 nan 8.310 nan 0.000 0.534 270 c N 2.102 120.711 118.600 0.016 0.000 2.425 270 c HA 0.104 4.676 4.570 0.003 0.000 0.277 270 c C 0.820 174.904 174.090 -0.009 0.000 1.280 270 c CA 1.078 57.409 56.329 0.003 0.000 1.744 270 c CB -1.065 41.444 42.510 -0.001 0.000 1.989 270 c HN 0.898 nan 8.230 nan 0.000 0.491 271 D N -2.365 118.013 120.400 -0.036 0.000 2.779 271 D HA 0.208 4.850 4.640 0.003 0.000 0.331 271 D C -1.179 175.022 176.300 -0.166 0.000 1.331 271 D CA -0.575 53.388 54.000 -0.062 0.000 0.866 271 D CB 0.519 41.273 40.800 -0.077 0.000 1.409 271 D HN -0.007 nan 8.370 nan 0.000 0.486 272 I N 1.347 121.796 120.570 -0.202 0.000 2.752 272 I HA 0.245 4.417 4.170 0.003 0.000 0.289 272 I C 1.548 177.226 176.117 -0.732 0.000 1.197 272 I CA 0.683 61.698 61.300 -0.475 0.000 1.432 272 I CB 0.632 38.492 38.000 -0.234 0.000 1.359 272 I HN 0.460 nan 8.210 nan 0.000 0.571 273 G N 7.209 115.119 108.800 -1.482 0.000 3.155 273 G HA2 -0.016 3.946 3.960 0.003 0.000 0.213 273 G HA3 -0.016 3.946 3.960 0.003 0.000 0.213 273 G C -0.169 174.369 174.900 -0.604 0.000 1.196 273 G CA -0.001 44.499 45.100 -1.000 0.000 0.846 273 G HN 0.618 nan 8.290 nan 0.000 0.516 274 Y N -1.261 118.858 120.300 -0.302 0.000 2.425 274 Y HA 0.271 4.823 4.550 0.002 0.000 0.344 274 Y C 0.821 176.593 175.900 -0.214 0.000 0.969 274 Y CA -1.332 56.657 58.100 -0.184 0.000 1.052 274 Y CB 1.789 40.169 38.460 -0.133 0.000 1.215 274 Y HN -0.066 nan 8.280 nan 0.000 0.451 275 N N 1.472 120.155 118.700 -0.029 0.000 2.142 275 N HA -0.015 4.726 4.740 0.003 0.000 0.186 275 N C -1.032 174.105 175.510 -0.621 0.000 1.023 275 N CA 1.330 54.225 53.050 -0.259 0.000 0.852 275 N CB 0.153 38.592 38.487 -0.080 0.000 0.998 275 N HN 0.370 nan 8.380 nan 0.000 0.424 276 F N -1.066 118.798 119.950 -0.143 0.000 2.613 276 F HA 0.523 5.051 4.527 0.002 0.000 0.310 276 F C -0.917 174.801 175.800 -0.137 0.000 1.085 276 F CA -1.040 56.853 58.000 -0.178 0.000 0.945 276 F CB 1.450 40.276 39.000 -0.289 0.000 1.298 276 F HN -0.310 nan 8.300 nan 0.000 0.455 277 L N 1.707 122.973 121.223 0.072 0.000 2.333 277 L HA 0.858 5.200 4.340 0.003 0.000 0.263 277 L C -1.067 175.775 176.870 -0.048 0.000 1.014 277 L CA -0.904 53.915 54.840 -0.036 0.000 0.820 277 L CB 2.251 44.273 42.059 -0.060 0.000 1.352 277 L HN 0.285 nan 8.230 nan 0.000 0.421 278 V N 0.244 120.062 119.914 -0.159 0.000 2.531 278 V HA 0.828 4.950 4.120 0.003 0.000 0.301 278 V C 0.198 176.275 176.094 -0.027 0.000 1.034 278 V CA -0.651 61.552 62.300 -0.162 0.000 0.865 278 V CB 1.438 32.914 31.823 -0.578 0.000 0.995 278 V HN 0.809 nan 8.190 nan 0.000 0.424 279 G N 1.894 110.738 108.800 0.072 0.000 2.434 279 G HA2 0.485 4.447 3.960 0.003 0.000 0.330 279 G HA3 0.485 4.447 3.960 0.003 0.000 0.330 279 G C -0.001 174.968 174.900 0.116 0.000 1.155 279 G CA -0.442 44.698 45.100 0.067 0.000 0.917 279 G HN 0.660 nan 8.290 nan 0.000 0.493 280 Q N -0.059 119.814 119.800 0.120 0.000 2.329 280 Q HA -0.007 4.335 4.340 0.003 0.000 0.208 280 Q C 0.511 176.568 176.000 0.094 0.000 0.934 280 Q CA 0.214 56.091 55.803 0.123 0.000 0.951 280 Q CB 0.390 29.213 28.738 0.142 0.000 1.017 280 Q HN 0.745 nan 8.270 nan 0.000 0.490 281 D N -1.263 119.197 120.400 0.100 0.000 2.349 281 D HA 0.051 4.692 4.640 0.003 0.000 0.214 281 D C 1.087 177.437 176.300 0.084 0.000 1.063 281 D CA 0.496 54.551 54.000 0.091 0.000 0.847 281 D CB 0.185 41.052 40.800 0.112 0.000 0.933 281 D HN 0.211 nan 8.370 nan 0.000 0.513 282 G N -0.383 108.467 108.800 0.083 0.000 2.136 282 G HA2 -0.029 3.932 3.960 0.003 0.000 0.242 282 G HA3 -0.029 3.932 3.960 0.003 0.000 0.242 282 G C 0.268 175.194 174.900 0.045 0.000 0.989 282 G CA 0.109 45.244 45.100 0.058 0.000 0.682 282 G HN 0.863 nan 8.290 nan 0.000 0.522 283 A N -0.258 122.608 122.820 0.078 0.000 2.380 283 A HA 0.864 5.186 4.320 0.003 0.000 0.315 283 A C -0.134 177.468 177.584 0.030 0.000 1.101 283 A CA -0.805 51.240 52.037 0.012 0.000 0.771 283 A CB 1.329 20.302 19.000 -0.045 0.000 1.287 283 A HN 0.514 nan 8.150 nan 0.000 0.436 284 I N 0.870 121.381 120.570 -0.097 0.000 2.437 284 I HA 0.359 4.530 4.170 0.003 0.000 0.298 284 I C -1.141 174.881 176.117 -0.160 0.000 0.984 284 I CA -0.231 61.045 61.300 -0.041 0.000 1.214 284 I CB 0.873 38.834 38.000 -0.066 0.000 1.365 284 I HN 0.569 nan 8.210 nan 0.000 0.469 285 Y N 2.663 122.953 120.300 -0.017 0.000 2.376 285 Y HA 0.272 4.824 4.550 0.003 0.000 0.340 285 Y C 0.558 176.447 175.900 -0.018 0.000 0.965 285 Y CA -0.920 57.145 58.100 -0.059 0.000 1.078 285 Y CB 1.351 39.650 38.460 -0.268 0.000 1.193 285 Y HN 0.503 nan 8.280 nan 0.000 0.452 286 E N 2.047 122.337 120.200 0.149 0.000 2.324 286 E HA 0.309 4.661 4.350 0.003 0.000 0.271 286 E C 0.285 176.865 176.600 -0.033 0.000 1.028 286 E CA 0.204 56.570 56.400 -0.056 0.000 0.890 286 E CB 0.762 30.477 29.700 0.024 0.000 1.004 286 E HN 0.953 nan 8.360 nan 0.000 0.431 287 G N 3.066 111.691 108.800 -0.292 0.000 2.549 287 G HA2 -0.054 3.907 3.960 0.003 0.000 0.219 287 G HA3 -0.054 3.907 3.960 0.003 0.000 0.219 287 G C 1.019 175.836 174.900 -0.139 0.000 1.677 287 G CA 0.548 45.563 45.100 -0.141 0.000 0.929 287 G HN 0.551 nan 8.290 nan 0.000 0.549 288 V N -1.800 117.957 119.914 -0.261 0.000 3.307 288 V HA 0.568 4.689 4.120 0.003 0.000 0.253 288 V C 1.324 177.247 176.094 -0.284 0.000 1.149 288 V CA 0.634 62.807 62.300 -0.211 0.000 1.112 288 V CB -0.813 30.905 31.823 -0.175 0.000 0.777 288 V HN 1.635 nan 8.190 nan 0.000 0.464 289 G N -0.434 108.031 108.800 -0.559 0.000 2.582 289 G HA2 -0.234 3.728 3.960 0.003 0.000 0.222 289 G HA3 -0.234 3.728 3.960 0.003 0.000 0.222 289 G C -0.329 174.344 174.900 -0.378 0.000 1.311 289 G CA -0.058 44.651 45.100 -0.652 0.000 0.915 289 G HN 0.321 nan 8.290 nan 0.000 0.528 290 W N 0.134 121.404 121.300 -0.051 0.000 2.476 290 W HA 0.172 4.833 4.660 0.002 0.000 0.281 290 W C 2.230 178.710 176.519 -0.066 0.000 1.230 290 W CA 0.683 58.024 57.345 -0.007 0.000 1.287 290 W CB 0.069 29.428 29.460 -0.169 0.000 1.108 290 W HN 0.405 nan 8.180 nan 0.000 0.567 291 N N 0.153 118.939 118.700 0.144 0.000 2.268 291 N HA 0.097 4.838 4.740 0.003 0.000 0.204 291 N C -0.581 174.947 175.510 0.030 0.000 1.124 291 N CA 0.472 53.563 53.050 0.069 0.000 0.838 291 N CB 0.841 39.355 38.487 0.045 0.000 0.994 291 N HN -0.102 nan 8.380 nan 0.000 0.489 292 V N 1.094 121.013 119.914 0.007 0.000 2.760 292 V HA 0.194 4.316 4.120 0.003 0.000 0.309 292 V C -0.091 175.995 176.094 -0.014 0.000 1.077 292 V CA -0.992 61.299 62.300 -0.015 0.000 0.910 292 V CB 2.783 34.575 31.823 -0.051 0.000 1.008 292 V HN 0.012 nan 8.190 nan 0.000 0.424 293 Q N 1.616 121.416 119.800 -0.000 0.000 2.392 293 Q HA 0.439 4.781 4.340 0.003 0.000 0.262 293 Q C 0.577 176.563 176.000 -0.022 0.000 1.003 293 Q CA 0.285 56.093 55.803 0.008 0.000 0.888 293 Q CB 1.060 29.809 28.738 0.019 0.000 1.260 293 Q HN 0.945 nan 8.270 nan 0.000 0.435 294 G N 0.030 108.823 108.800 -0.012 0.000 2.557 294 G HA2 0.427 4.388 3.960 0.003 0.000 0.302 294 G HA3 0.427 4.388 3.960 0.003 0.000 0.302 294 G C -0.723 174.163 174.900 -0.023 0.000 1.311 294 G CA -0.579 44.492 45.100 -0.048 0.000 1.030 294 G HN 0.462 nan 8.290 nan 0.000 0.509 295 S N -0.646 115.027 115.700 -0.045 0.000 2.293 295 S HA 0.380 4.851 4.470 0.003 0.000 0.154 295 S C 0.503 175.162 174.600 0.099 0.000 1.602 295 S CA -0.128 58.088 58.200 0.027 0.000 1.260 295 S CB 0.777 63.990 63.200 0.022 0.000 1.270 295 S HN 0.921 nan 8.310 nan 0.000 0.416 296 S N -0.455 115.331 115.700 0.144 0.000 2.648 296 S HA 0.182 4.653 4.470 0.003 0.000 0.270 296 S C 0.266 175.044 174.600 0.297 0.000 1.080 296 S CA -0.211 58.140 58.200 0.252 0.000 1.159 296 S CB 0.562 63.927 63.200 0.275 0.000 1.091 296 S HN 0.342 nan 8.310 nan 0.000 0.605 297 T N 4.215 118.896 114.554 0.211 0.000 2.963 297 T HA 0.495 4.847 4.350 0.003 0.000 0.328 297 T C -3.231 171.613 174.700 0.239 0.000 1.048 297 T CA -1.297 60.936 62.100 0.221 0.000 1.033 297 T CB 1.474 70.419 68.868 0.128 0.000 1.010 297 T HN -0.043 nan 8.240 nan 0.000 0.469 298 P HA 0.256 nan 4.420 nan 0.000 0.260 298 P C 1.105 178.529 177.300 0.206 0.000 1.207 298 P CA 1.099 64.302 63.100 0.171 0.000 0.780 298 P CB 0.061 31.838 31.700 0.129 0.000 0.789 299 G N 2.227 111.084 108.800 0.095 0.000 2.179 299 G HA2 -0.294 3.667 3.960 0.003 0.000 0.220 299 G HA3 -0.294 3.667 3.960 0.003 0.000 0.220 299 G C 0.330 175.032 174.900 -0.331 0.000 0.990 299 G CA -0.255 44.781 45.100 -0.106 0.000 0.646 299 G HN 0.469 nan 8.290 nan 0.000 0.517 300 Y N 0.194 120.456 120.300 -0.063 0.000 2.425 300 Y HA 0.243 4.795 4.550 0.003 0.000 0.261 300 Y C 1.988 177.860 175.900 -0.047 0.000 1.084 300 Y CA 0.068 58.092 58.100 -0.127 0.000 1.248 300 Y CB 0.246 38.582 38.460 -0.208 0.000 1.270 300 Y HN 0.115 nan 8.280 nan 0.000 0.524 301 D N 1.185 121.668 120.400 0.138 0.000 2.133 301 D HA -0.208 4.434 4.640 0.003 0.000 0.192 301 D C 1.454 177.800 176.300 0.077 0.000 1.001 301 D CA 2.051 56.111 54.000 0.100 0.000 0.844 301 D CB -0.310 40.537 40.800 0.079 0.000 0.944 301 D HN 0.560 nan 8.370 nan 0.000 0.447 302 D N 0.684 121.116 120.400 0.053 0.000 2.363 302 D HA -0.090 4.551 4.640 0.003 0.000 0.220 302 D C 1.381 177.722 176.300 0.070 0.000 0.994 302 D CA 0.246 54.276 54.000 0.050 0.000 0.890 302 D CB -0.130 40.687 40.800 0.029 0.000 0.906 302 D HN 0.374 nan 8.370 nan 0.000 0.530 303 I N -3.250 117.371 120.570 0.084 0.000 3.658 303 I HA 0.663 4.835 4.170 0.003 0.000 0.328 303 I C -0.127 176.123 176.117 0.222 0.000 1.567 303 I CA -1.273 60.109 61.300 0.136 0.000 1.078 303 I CB 0.928 38.996 38.000 0.113 0.000 1.267 303 I HN 0.075 nan 8.210 nan 0.000 0.495 304 A N 0.775 123.713 122.820 0.197 0.000 2.593 304 A HA 0.910 5.232 4.320 0.003 0.000 0.290 304 A C -1.727 175.970 177.584 0.189 0.000 1.126 304 A CA -0.613 51.568 52.037 0.239 0.000 0.695 304 A CB 1.492 20.634 19.000 0.238 0.000 1.290 304 A HN 0.213 nan 8.150 nan 0.000 0.414 305 L N 1.369 122.708 121.223 0.192 0.000 2.342 305 L HA 0.570 4.912 4.340 0.003 0.000 0.276 305 L C 0.550 177.501 176.870 0.134 0.000 0.997 305 L CA -0.621 54.321 54.840 0.170 0.000 0.838 305 L CB 1.929 44.116 42.059 0.213 0.000 1.224 305 L HN 0.916 nan 8.230 nan 0.000 0.416 306 G N 4.106 112.970 108.800 0.107 0.000 2.333 306 G HA2 0.577 4.539 3.960 0.003 0.000 0.290 306 G HA3 0.577 4.539 3.960 0.003 0.000 0.290 306 G C -0.678 174.263 174.900 0.068 0.000 1.150 306 G CA -0.214 44.932 45.100 0.076 0.000 0.895 306 G HN 0.383 nan 8.290 nan 0.000 0.444 307 I N 2.190 122.781 120.570 0.035 0.000 2.437 307 I HA 0.307 4.479 4.170 0.003 0.000 0.279 307 I C 0.526 176.619 176.117 -0.040 0.000 1.028 307 I CA -0.557 60.747 61.300 0.006 0.000 1.142 307 I CB 1.918 39.935 38.000 0.029 0.000 1.266 307 I HN 0.476 nan 8.210 nan 0.000 0.461 308 T N 3.642 118.098 114.554 -0.163 0.000 2.888 308 T HA 0.705 5.057 4.350 0.003 0.000 0.284 308 T C -0.562 174.112 174.700 -0.044 0.000 1.017 308 T CA -0.421 61.605 62.100 -0.124 0.000 1.022 308 T CB 0.796 69.339 68.868 -0.542 0.000 1.013 308 T HN 0.044 nan 8.240 nan 0.000 0.465 309 F N 2.632 122.612 119.950 0.049 0.000 2.408 309 F HA 0.474 5.003 4.527 0.003 0.000 0.344 309 F C 0.887 176.786 175.800 0.164 0.000 1.112 309 F CA -1.263 56.841 58.000 0.173 0.000 1.096 309 F CB 1.376 40.581 39.000 0.342 0.000 1.129 309 F HN 0.432 nan 8.300 nan 0.000 0.486 310 M N 3.791 123.531 119.600 0.234 0.000 2.350 310 M HA 0.457 4.938 4.480 0.003 0.000 0.338 310 M C 0.524 176.856 176.300 0.053 0.000 1.559 310 M CA 0.321 55.667 55.300 0.076 0.000 1.217 310 M CB -0.373 32.215 32.600 -0.019 0.000 1.808 310 M HN 0.849 nan 8.290 nan 0.000 0.458 311 G N 1.833 110.528 108.800 -0.176 0.000 2.369 311 G HA2 0.035 3.997 3.960 0.003 0.000 0.295 311 G HA3 0.035 3.997 3.960 0.003 0.000 0.295 311 G C -1.353 173.067 174.900 -0.800 0.000 1.298 311 G CA -1.047 43.741 45.100 -0.520 0.000 0.940 311 G HN 0.415 nan 8.290 nan 0.000 0.536 312 T N 1.214 115.242 114.554 -0.877 0.000 2.842 312 T HA 0.541 4.893 4.350 0.003 0.000 0.308 312 T C -0.855 173.527 174.700 -0.531 0.000 1.041 312 T CA -0.059 61.709 62.100 -0.554 0.000 0.964 312 T CB 0.349 69.037 68.868 -0.300 0.000 0.972 312 T HN 0.413 nan 8.240 nan 0.000 0.460 313 F N 2.260 122.343 119.950 0.221 0.000 2.701 313 F HA 0.249 4.777 4.527 0.002 0.000 0.315 313 F C 1.900 177.702 175.800 0.003 0.000 1.277 313 F CA -1.121 56.915 58.000 0.060 0.000 1.180 313 F CB -0.176 38.804 39.000 -0.032 0.000 1.273 313 F HN 0.551 nan 8.300 nan 0.000 0.532 314 T N -3.598 111.034 114.554 0.130 0.000 2.939 314 T HA 0.126 4.478 4.350 0.003 0.000 0.254 314 T C 2.024 176.747 174.700 0.039 0.000 1.041 314 T CA 1.094 63.227 62.100 0.055 0.000 1.142 314 T CB -0.124 68.772 68.868 0.047 0.000 0.874 314 T HN 0.403 nan 8.240 nan 0.000 0.452 315 G N 0.714 109.544 108.800 0.051 0.000 2.747 315 G HA2 0.380 4.341 3.960 0.003 0.000 0.202 315 G HA3 0.380 4.341 3.960 0.003 0.000 0.202 315 G C 0.316 175.247 174.900 0.051 0.000 1.090 315 G CA -0.274 44.847 45.100 0.035 0.000 0.779 315 G HN 0.404 nan 8.290 nan 0.000 0.535 316 I N 2.591 123.220 120.570 0.099 0.000 2.404 316 I HA 0.378 4.550 4.170 0.003 0.000 0.293 316 I C -2.354 173.887 176.117 0.207 0.000 0.992 316 I CA -2.923 58.451 61.300 0.123 0.000 1.149 316 I CB 1.672 39.753 38.000 0.135 0.000 1.315 316 I HN -0.026 nan 8.210 nan 0.000 0.446 317 P HA 0.479 nan 4.420 nan 0.000 0.280 317 P C -2.869 174.234 177.300 -0.328 0.000 1.272 317 P CA -2.020 60.981 63.100 -0.164 0.000 0.819 317 P CB 0.407 32.009 31.700 -0.163 0.000 1.122 318 P HA 0.141 nan 4.420 nan 0.000 0.274 318 P C -0.080 177.100 177.300 -0.200 0.000 1.231 318 P CA -0.079 62.651 63.100 -0.616 0.000 0.790 318 P CB 0.089 31.303 31.700 -0.811 0.000 0.951 319 N N 0.816 119.479 118.700 -0.062 0.000 2.235 319 N HA 0.051 4.792 4.740 0.003 0.000 0.231 319 N C 1.039 176.552 175.510 0.005 0.000 1.330 319 N CA 0.201 53.246 53.050 -0.007 0.000 0.898 319 N CB -0.555 37.950 38.487 0.030 0.000 1.151 319 N HN 0.317 nan 8.380 nan 0.000 0.472 320 A N -0.325 122.503 122.820 0.013 0.000 1.873 320 A HA 0.041 4.362 4.320 0.003 0.000 0.215 320 A C 2.253 179.855 177.584 0.030 0.000 1.186 320 A CA 2.221 54.268 52.037 0.018 0.000 0.616 320 A CB -1.635 17.370 19.000 0.009 0.000 0.823 320 A HN 0.893 nan 8.150 nan 0.000 0.442 321 A N 0.054 122.893 122.820 0.033 0.000 1.884 321 A HA -0.015 4.307 4.320 0.003 0.000 0.219 321 A C 2.543 180.160 177.584 0.054 0.000 1.197 321 A CA 2.837 54.896 52.037 0.037 0.000 0.637 321 A CB -1.231 17.793 19.000 0.040 0.000 0.827 321 A HN 1.157 nan 8.150 nan 0.000 0.450 322 A N -0.426 122.444 122.820 0.083 0.000 1.845 322 A HA -0.052 4.269 4.320 0.003 0.000 0.215 322 A C 2.188 179.889 177.584 0.195 0.000 1.195 322 A CA 1.554 53.670 52.037 0.132 0.000 0.616 322 A CB -0.781 18.330 19.000 0.186 0.000 0.832 322 A HN 0.497 nan 8.150 nan 0.000 0.443 323 L N -0.598 120.752 121.223 0.212 0.000 2.081 323 L HA -0.263 4.079 4.340 0.003 0.000 0.212 323 L C 2.600 179.555 176.870 0.143 0.000 1.080 323 L CA 1.847 56.849 54.840 0.270 0.000 0.754 323 L CB -0.688 41.475 42.059 0.174 0.000 0.893 323 L HN 0.514 nan 8.230 nan 0.000 0.433 324 E N -0.024 120.207 120.200 0.051 0.000 2.106 324 E HA -0.178 4.174 4.350 0.003 0.000 0.192 324 E C 2.339 178.924 176.600 -0.025 0.000 0.984 324 E CA 1.019 57.407 56.400 -0.021 0.000 0.806 324 E CB -0.143 29.544 29.700 -0.022 0.000 0.750 324 E HN 0.508 nan 8.360 nan 0.000 0.458 325 A N 1.532 124.355 122.820 0.004 0.000 1.933 325 A HA -0.109 4.213 4.320 0.003 0.000 0.218 325 A C 2.373 179.935 177.584 -0.037 0.000 1.175 325 A CA 1.624 53.648 52.037 -0.022 0.000 0.628 325 A CB -0.556 18.433 19.000 -0.019 0.000 0.814 325 A HN 0.289 nan 8.150 nan 0.000 0.444 326 A N -0.589 122.236 122.820 0.009 0.000 1.877 326 A HA -0.207 4.115 4.320 0.003 0.000 0.216 326 A C 2.131 179.739 177.584 0.039 0.000 1.186 326 A CA 1.629 53.691 52.037 0.042 0.000 0.620 326 A CB -0.614 18.551 19.000 0.274 0.000 0.822 326 A HN 0.638 nan 8.150 nan 0.000 0.443 327 Q N -0.798 118.965 119.800 -0.062 0.000 2.124 327 Q HA -0.188 4.154 4.340 0.003 0.000 0.202 327 Q C 1.578 177.497 176.000 -0.134 0.000 0.977 327 Q CA 1.361 57.026 55.803 -0.231 0.000 0.850 327 Q CB -0.230 28.209 28.738 -0.499 0.000 0.901 327 Q HN 0.567 nan 8.270 nan 0.000 0.429 328 D N 0.550 120.889 120.400 -0.102 0.000 2.144 328 D HA -0.136 4.506 4.640 0.003 0.000 0.199 328 D C 1.743 178.008 176.300 -0.058 0.000 0.984 328 D CA 0.609 54.563 54.000 -0.077 0.000 0.834 328 D CB -0.013 40.750 40.800 -0.062 0.000 0.955 328 D HN 0.080 nan 8.370 nan 0.000 0.465 329 L N 0.535 121.723 121.223 -0.058 0.000 1.994 329 L HA -0.076 4.266 4.340 0.003 0.000 0.208 329 L C 2.220 179.090 176.870 -0.000 0.000 1.071 329 L CA 1.379 56.187 54.840 -0.054 0.000 0.745 329 L CB -0.500 41.467 42.059 -0.154 0.000 0.892 329 L HN 0.029 nan 8.230 nan 0.000 0.431 330 I N -0.633 119.928 120.570 -0.014 0.000 2.208 330 I HA -0.364 3.808 4.170 0.003 0.000 0.245 330 I C 2.607 178.692 176.117 -0.053 0.000 1.097 330 I CA 1.789 63.078 61.300 -0.019 0.000 1.363 330 I CB -0.393 37.614 38.000 0.012 0.000 1.051 330 I HN 0.514 nan 8.210 nan 0.000 0.413 331 Q N 0.031 119.798 119.800 -0.055 0.000 2.124 331 Q HA -0.277 4.065 4.340 0.003 0.000 0.202 331 Q C 2.468 178.414 176.000 -0.090 0.000 0.977 331 Q CA 1.993 57.756 55.803 -0.067 0.000 0.850 331 Q CB -0.186 28.509 28.738 -0.072 0.000 0.901 331 Q HN 0.637 nan 8.270 nan 0.000 0.429 332 c N -0.333 118.220 118.600 -0.079 0.000 2.464 332 c HA 0.177 4.749 4.570 0.003 0.000 0.278 332 c C 2.649 176.580 174.090 -0.266 0.000 1.375 332 c CA 0.714 56.967 56.329 -0.127 0.000 1.761 332 c CB -1.097 41.386 42.510 -0.045 0.000 1.944 332 c HN 0.673 nan 8.230 nan 0.000 0.509 333 A N 1.737 124.467 122.820 -0.150 0.000 1.855 333 A HA -0.149 4.172 4.320 0.003 0.000 0.215 333 A C 2.228 179.600 177.584 -0.353 0.000 1.191 333 A CA 2.069 53.970 52.037 -0.226 0.000 0.613 333 A CB -0.785 18.307 19.000 0.153 0.000 0.829 333 A HN 0.782 nan 8.150 nan 0.000 0.442 334 M N -1.289 118.187 119.600 -0.207 0.000 2.254 334 M HA 0.010 4.491 4.480 0.003 0.000 0.265 334 M C 1.606 177.799 176.300 -0.179 0.000 1.066 334 M CA 1.800 57.021 55.300 -0.131 0.000 1.123 334 M CB -0.623 31.980 32.600 0.006 0.000 1.388 334 M HN -0.016 nan 8.290 nan 0.000 0.425 335 V N 1.439 121.224 119.914 -0.215 0.000 2.720 335 V HA -0.174 3.948 4.120 0.003 0.000 0.256 335 V C 1.821 177.733 176.094 -0.303 0.000 1.082 335 V CA 1.720 63.896 62.300 -0.206 0.000 1.101 335 V CB -0.846 30.871 31.823 -0.176 0.000 0.693 335 V HN 0.560 nan 8.190 nan 0.000 0.479 336 K N -0.669 119.402 120.400 -0.548 0.000 2.414 336 K HA 0.368 4.690 4.320 0.003 0.000 0.204 336 K C 1.290 177.533 176.600 -0.595 0.000 1.026 336 K CA 0.550 56.408 56.287 -0.715 0.000 1.108 336 K CB 0.915 32.645 32.500 -1.283 0.000 0.855 336 K HN 0.427 nan 8.250 nan 0.000 0.517 337 G N 1.227 109.818 108.800 -0.347 0.000 2.162 337 G HA2 -0.325 3.636 3.960 0.003 0.000 0.260 337 G HA3 -0.325 3.636 3.960 0.003 0.000 0.260 337 G C 0.608 175.533 174.900 0.041 0.000 0.976 337 G CA 0.303 45.338 45.100 -0.108 0.000 0.655 337 G HN 0.524 nan 8.290 nan 0.000 0.533 338 Y N -0.552 119.646 120.300 -0.170 0.000 2.439 338 Y HA 0.339 4.890 4.550 0.002 0.000 0.292 338 Y C 1.517 177.404 175.900 -0.020 0.000 1.130 338 Y CA 0.228 58.231 58.100 -0.162 0.000 1.254 338 Y CB 0.228 38.417 38.460 -0.452 0.000 1.000 338 Y HN 0.217 nan 8.280 nan 0.000 0.554 339 L N 0.395 121.676 121.223 0.098 0.000 2.410 339 L HA 0.265 4.606 4.340 0.003 0.000 0.270 339 L C 0.090 177.040 176.870 0.133 0.000 0.983 339 L CA -1.059 53.828 54.840 0.079 0.000 0.822 339 L CB 2.113 44.093 42.059 -0.133 0.000 1.285 339 L HN -0.038 nan 8.230 nan 0.000 0.409 340 T N -0.837 113.827 114.554 0.183 0.000 2.939 340 T HA 0.037 4.389 4.350 0.003 0.000 0.319 340 T C -1.431 173.406 174.700 0.229 0.000 1.082 340 T CA -0.901 61.304 62.100 0.175 0.000 1.133 340 T CB 0.392 69.357 68.868 0.162 0.000 1.019 340 T HN 0.517 nan 8.240 nan 0.000 0.548 341 P HA -0.108 nan 4.420 nan 0.000 0.221 341 P C 0.632 178.035 177.300 0.171 0.000 1.145 341 P CA 1.057 64.250 63.100 0.156 0.000 0.795 341 P CB 0.009 31.760 31.700 0.084 0.000 0.775 342 N N -0.901 117.873 118.700 0.124 0.000 2.401 342 N HA -0.023 4.718 4.740 0.003 0.000 0.264 342 N C 0.328 175.863 175.510 0.041 0.000 1.238 342 N CA -0.863 52.205 53.050 0.030 0.000 0.889 342 N CB -0.889 37.587 38.487 -0.017 0.000 1.196 342 N HN 0.157 nan 8.380 nan 0.000 0.511 343 Y N 0.578 120.974 120.300 0.161 0.000 2.546 343 Y HA 0.350 4.902 4.550 0.003 0.000 0.351 343 Y C -0.420 175.532 175.900 0.086 0.000 1.266 343 Y CA -0.735 57.418 58.100 0.088 0.000 1.487 343 Y CB 0.414 38.925 38.460 0.086 0.000 1.365 343 Y HN -0.026 nan 8.280 nan 0.000 0.642 344 L N 3.767 125.059 121.223 0.115 0.000 2.356 344 L HA 0.372 4.714 4.340 0.003 0.000 0.277 344 L C -0.995 175.986 176.870 0.185 0.000 0.996 344 L CA -1.055 53.760 54.840 -0.042 0.000 0.822 344 L CB 1.673 43.513 42.059 -0.365 0.000 1.256 344 L HN 0.676 nan 8.230 nan 0.000 0.413 345 L N 5.569 126.934 121.223 0.237 0.000 2.292 345 L HA 0.700 5.042 4.340 0.003 0.000 0.284 345 L C -0.362 176.585 176.870 0.128 0.000 1.065 345 L CA -0.078 54.965 54.840 0.337 0.000 0.806 345 L CB 1.496 43.860 42.059 0.509 0.000 1.175 345 L HN 0.403 nan 8.230 nan 0.000 0.431 346 V N 1.864 121.901 119.914 0.205 0.000 3.087 346 V HA 0.941 5.062 4.120 0.003 0.000 0.306 346 V C 0.104 176.390 176.094 0.319 0.000 1.187 346 V CA -0.338 62.041 62.300 0.132 0.000 0.999 346 V CB 1.083 32.977 31.823 0.119 0.000 1.049 346 V HN 0.892 nan 8.190 nan 0.000 0.431 347 G N -0.425 108.656 108.800 0.467 0.000 2.507 347 G HA2 0.365 4.326 3.960 0.003 0.000 0.271 347 G HA3 0.365 4.326 3.960 0.003 0.000 0.271 347 G C 0.326 175.426 174.900 0.333 0.000 1.189 347 G CA 0.162 45.559 45.100 0.495 0.000 0.859 347 G HN 1.163 nan 8.290 nan 0.000 0.542 348 H N -0.057 119.099 119.070 0.143 0.000 2.421 348 H HA -0.165 4.393 4.556 0.003 0.000 0.298 348 H C 2.615 177.955 175.328 0.019 0.000 1.087 348 H CA 1.357 57.445 56.048 0.067 0.000 1.330 348 H CB 0.388 30.194 29.762 0.073 0.000 1.388 348 H HN 0.561 nan 8.280 nan 0.000 0.526 349 S N -0.104 115.635 115.700 0.066 0.000 2.419 349 S HA -0.137 4.334 4.470 0.003 0.000 0.233 349 S C 1.508 176.090 174.600 -0.030 0.000 1.016 349 S CA 1.264 59.419 58.200 -0.075 0.000 0.974 349 S CB 0.032 63.106 63.200 -0.210 0.000 0.786 349 S HN 0.435 nan 8.310 nan 0.000 0.492 350 D N 1.529 121.961 120.400 0.054 0.000 2.224 350 D HA -0.010 4.632 4.640 0.003 0.000 0.205 350 D C 1.543 177.840 176.300 -0.005 0.000 0.965 350 D CA 1.440 55.477 54.000 0.061 0.000 0.852 350 D CB 0.136 41.014 40.800 0.129 0.000 0.947 350 D HN 0.600 nan 8.370 nan 0.000 0.494 351 V N -2.886 116.990 119.914 -0.063 0.000 3.166 351 V HA 0.723 4.845 4.120 0.003 0.000 0.332 351 V C 0.181 176.205 176.094 -0.117 0.000 1.434 351 V CA -0.482 61.694 62.300 -0.206 0.000 1.121 351 V CB 0.165 31.562 31.823 -0.710 0.000 1.062 351 V HN 0.059 nan 8.190 nan 0.000 0.489 352 A N 0.233 123.020 122.820 -0.054 0.000 2.609 352 A HA 0.764 5.086 4.320 0.003 0.000 0.291 352 A C -0.416 177.116 177.584 -0.087 0.000 1.096 352 A CA -0.845 51.157 52.037 -0.058 0.000 0.684 352 A CB 1.511 20.445 19.000 -0.109 0.000 1.282 352 A HN 0.080 nan 8.150 nan 0.000 0.412 353 R N 1.395 121.854 120.500 -0.067 0.000 3.701 353 R HA 0.381 4.723 4.340 0.003 0.000 0.210 353 R C -0.698 175.547 176.300 -0.092 0.000 1.598 353 R CA 0.872 56.937 56.100 -0.058 0.000 1.427 353 R CB -0.834 29.452 30.300 -0.024 0.000 1.339 353 R HN 0.863 nan 8.270 nan 0.000 0.720 354 T N 0.838 115.312 114.554 -0.133 0.000 2.786 354 T HA 0.271 4.622 4.350 0.003 0.000 0.316 354 T C 0.673 175.295 174.700 -0.130 0.000 1.503 354 T CA -0.665 61.351 62.100 -0.141 0.000 1.019 354 T CB 1.111 69.835 68.868 -0.240 0.000 1.415 354 T HN 0.373 nan 8.240 nan 0.000 0.496 355 L N 1.467 122.639 121.223 -0.086 0.000 2.529 355 L HA 0.288 4.630 4.340 0.003 0.000 0.223 355 L C 1.626 178.427 176.870 -0.114 0.000 1.113 355 L CA -0.025 54.758 54.840 -0.095 0.000 0.861 355 L CB -0.030 41.996 42.059 -0.055 0.000 1.012 355 L HN 0.599 nan 8.230 nan 0.000 0.461 356 S N 1.611 117.278 115.700 -0.055 0.000 2.559 356 S HA 0.050 4.522 4.470 0.003 0.000 0.282 356 S C -1.686 172.865 174.600 -0.082 0.000 1.336 356 S CA -0.786 57.377 58.200 -0.063 0.000 1.037 356 S CB 0.520 63.857 63.200 0.228 0.000 0.853 356 S HN 0.051 nan 8.310 nan 0.000 0.523 357 P HA 0.291 nan 4.420 nan 0.000 0.243 357 P C 0.142 176.926 177.300 -0.859 0.000 1.672 357 P CA 0.131 62.923 63.100 -0.514 0.000 1.000 357 P CB -0.715 30.928 31.700 -0.096 0.000 1.562 358 G N 1.394 109.832 108.800 -0.604 0.000 2.788 358 G HA2 -0.188 3.774 3.960 0.003 0.000 0.686 358 G HA3 -0.188 3.774 3.960 0.003 0.000 0.686 358 G C 0.293 175.116 174.900 -0.129 0.000 1.147 358 G CA -0.207 44.706 45.100 -0.312 0.000 0.755 358 G HN 0.203 nan 8.290 nan 0.000 0.634 359 Q N 1.370 121.123 119.800 -0.079 0.000 2.084 359 Q HA 0.079 4.421 4.340 0.003 0.000 0.202 359 Q C 2.929 178.925 176.000 -0.007 0.000 0.978 359 Q CA 3.494 59.278 55.803 -0.032 0.000 0.844 359 Q CB -0.444 28.272 28.738 -0.036 0.000 0.898 359 Q HN 1.692 nan 8.270 nan 0.000 0.426 360 A N 0.202 123.008 122.820 -0.022 0.000 1.933 360 A HA -0.141 4.180 4.320 0.003 0.000 0.218 360 A C 2.120 179.645 177.584 -0.098 0.000 1.175 360 A CA 1.425 53.440 52.037 -0.038 0.000 0.628 360 A CB -0.757 18.241 19.000 -0.003 0.000 0.814 360 A HN 0.511 nan 8.150 nan 0.000 0.444 361 L N -2.346 118.807 121.223 -0.116 0.000 2.131 361 L HA -0.072 4.269 4.340 0.003 0.000 0.206 361 L C 2.464 179.169 176.870 -0.275 0.000 1.087 361 L CA 1.372 56.061 54.840 -0.251 0.000 0.767 361 L CB -0.328 41.575 42.059 -0.260 0.000 0.917 361 L HN 0.558 nan 8.230 nan 0.000 0.441 362 Y N 1.184 121.314 120.300 -0.284 0.000 2.145 362 Y HA -0.296 4.256 4.550 0.003 0.000 0.286 362 Y C 2.491 178.189 175.900 -0.336 0.000 1.145 362 Y CA 1.989 59.919 58.100 -0.284 0.000 1.148 362 Y CB -0.245 38.103 38.460 -0.185 0.000 0.981 362 Y HN 0.282 nan 8.280 nan 0.000 0.507 363 N N 0.454 119.048 118.700 -0.176 0.000 2.149 363 N HA -0.213 4.528 4.740 0.003 0.000 0.188 363 N C 1.996 177.301 175.510 -0.343 0.000 1.019 363 N CA 1.844 54.749 53.050 -0.241 0.000 0.857 363 N CB -0.411 38.010 38.487 -0.110 0.000 0.997 363 N HN 0.455 nan 8.380 nan 0.000 0.426 364 I N 0.961 121.328 120.570 -0.339 0.000 2.353 364 I HA -0.200 3.971 4.170 0.003 0.000 0.248 364 I C 1.809 177.593 176.117 -0.554 0.000 1.119 364 I CA 0.748 61.860 61.300 -0.312 0.000 1.417 364 I CB -0.099 37.760 38.000 -0.235 0.000 1.078 364 I HN 0.063 nan 8.210 nan 0.000 0.421 365 I N -2.246 117.757 120.570 -0.945 0.000 2.928 365 I HA -0.049 4.122 4.170 0.003 0.000 0.266 365 I C 2.164 177.604 176.117 -1.127 0.000 1.234 365 I CA 1.038 61.449 61.300 -1.482 0.000 1.483 365 I CB -0.871 36.351 38.000 -1.296 0.000 1.097 365 I HN -0.128 nan 8.210 nan 0.000 0.455 366 S N 0.862 115.876 115.700 -1.143 0.000 2.469 366 S HA -0.148 4.324 4.470 0.003 0.000 0.238 366 S C 1.967 176.205 174.600 -0.602 0.000 0.998 366 S CA 1.750 59.148 58.200 -1.337 0.000 0.957 366 S CB -0.825 61.801 63.200 -0.957 0.000 0.764 366 S HN 0.832 nan 8.310 nan 0.000 0.514 367 T N -2.638 111.750 114.554 -0.277 0.000 3.037 367 T HA 0.093 4.444 4.350 0.003 0.000 0.251 367 T C 0.387 175.204 174.700 0.196 0.000 1.079 367 T CA -0.409 61.689 62.100 -0.002 0.000 1.067 367 T CB -0.206 68.688 68.868 0.044 0.000 0.948 367 T HN 0.181 nan 8.240 nan 0.000 0.496 368 W N 3.203 124.437 121.300 -0.111 0.000 2.124 368 W HA 0.395 5.057 4.660 0.003 0.000 0.356 368 W C -2.398 174.175 176.519 0.090 0.000 1.302 368 W CA -2.155 55.188 57.345 -0.004 0.000 1.293 368 W CB -0.731 28.733 29.460 0.007 0.000 1.199 368 W HN 0.065 nan 8.180 nan 0.000 0.606 369 P HA 0.035 nan 4.420 nan 0.000 0.272 369 P C -0.528 177.025 177.300 0.422 0.000 1.223 369 P CA 0.557 63.851 63.100 0.324 0.000 0.784 369 P CB 0.398 32.268 31.700 0.283 0.000 0.923 370 H N -2.271 116.809 119.070 0.016 0.000 3.366 370 H HA -0.225 4.333 4.556 0.003 0.000 0.233 370 H C 0.130 175.476 175.328 0.031 0.000 1.102 370 H CA 0.329 56.300 56.048 -0.127 0.000 1.184 370 H CB -2.583 26.822 29.762 -0.594 0.000 1.216 370 H HN 0.323 nan 8.280 nan 0.000 0.317 371 F N 1.973 122.000 119.950 0.129 0.000 2.563 371 F HA 0.198 4.726 4.527 0.003 0.000 0.363 371 F C 0.869 176.710 175.800 0.068 0.000 1.123 371 F CA 0.046 58.106 58.000 0.101 0.000 1.307 371 F CB 0.538 39.573 39.000 0.059 0.000 1.115 371 F HN 0.016 nan 8.300 nan 0.000 0.592 372 K N 6.202 126.094 120.400 -0.846 0.000 2.266 372 K HA 0.237 4.559 4.320 0.003 0.000 0.274 372 K C -1.026 175.269 176.600 -0.508 0.000 1.090 372 K CA -0.165 55.806 56.287 -0.527 0.000 0.925 372 K CB -0.125 32.170 32.500 -0.341 0.000 1.225 372 K HN 0.851 nan 8.250 nan 0.000 0.458 373 H N 0.000 118.925 119.070 -0.242 0.000 2.539 373 H HA 0.000 4.558 4.556 0.003 0.000 0.296 373 H CA 0.000 56.029 56.048 -0.033 0.000 1.023 373 H CB 0.000 29.839 29.762 0.129 0.000 1.292 373 H HN 0.000 nan 8.280 nan 0.000 0.496