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_B 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 0.000 174.163 174.090 0.121 0.000 1.270 210 c CA 0.000 56.427 56.329 0.164 0.000 1.963 210 c CB 0.000 42.629 42.510 0.198 0.000 2.134 211 P HA 0.458 nan 4.420 nan 0.000 0.272 211 P C 0.658 177.966 177.300 0.014 0.000 1.230 211 P CA 1.455 64.574 63.100 0.031 0.000 0.788 211 P CB 0.316 32.021 31.700 0.009 0.000 0.949 212 G N 0.336 109.134 108.800 -0.002 0.000 2.147 212 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.244 212 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.244 212 G C -0.238 174.627 174.900 -0.057 0.000 1.005 212 G CA -0.340 44.740 45.100 -0.032 0.000 0.713 212 G HN 0.379 nan 8.290 nan 0.000 0.515 213 I N 0.251 120.806 120.570 -0.025 0.000 2.418 213 I HA 0.507 4.675 4.170 -0.003 0.000 0.287 213 I C 0.484 176.581 176.117 -0.032 0.000 1.008 213 I CA -1.278 60.004 61.300 -0.030 0.000 1.104 213 I CB 2.026 40.075 38.000 0.080 0.000 1.264 213 I HN 0.264 nan 8.210 nan 0.000 0.438 214 V N 8.530 128.361 119.914 -0.138 0.000 2.408 214 V HA 0.579 4.697 4.120 -0.003 0.000 0.267 214 V C -2.165 174.022 176.094 0.155 0.000 1.047 214 V CA -1.477 60.795 62.300 -0.048 0.000 0.937 214 V CB 0.769 32.479 31.823 -0.189 0.000 0.999 214 V HN 0.624 nan 8.190 nan 0.000 0.472 215 P HA 0.215 nan 4.420 nan 0.000 0.272 215 P C 0.415 177.758 177.300 0.072 0.000 1.230 215 P CA -0.247 62.935 63.100 0.137 0.000 0.788 215 P CB 0.842 32.577 31.700 0.058 0.000 0.949 216 R N 0.835 121.289 120.500 -0.077 0.000 2.185 216 R HA -0.148 4.190 4.340 -0.003 0.000 0.247 216 R C 2.306 178.158 176.300 -0.746 0.000 1.159 216 R CA 2.271 57.993 56.100 -0.629 0.000 0.988 216 R CB -0.679 29.381 30.300 -0.399 0.000 0.871 216 R HN 0.643 nan 8.270 nan 0.000 0.458 217 S N -0.617 114.879 115.700 -0.340 0.000 2.470 217 S HA -0.001 4.467 4.470 -0.003 0.000 0.225 217 S C 1.921 176.425 174.600 -0.160 0.000 1.006 217 S CA 0.559 58.612 58.200 -0.244 0.000 0.934 217 S CB 0.129 63.249 63.200 -0.132 0.000 0.778 217 S HN 0.061 nan 8.310 nan 0.000 0.517 218 V N 1.573 121.440 119.914 -0.079 0.000 2.591 218 V HA 0.029 4.147 4.120 -0.003 0.000 0.249 218 V C 2.264 178.450 176.094 0.153 0.000 1.053 218 V CA 1.277 63.608 62.300 0.053 0.000 1.068 218 V CB -0.881 31.013 31.823 0.119 0.000 0.689 218 V HN 0.898 nan 8.190 nan 0.000 0.462 219 W N 0.431 121.782 121.300 0.086 0.000 3.278 219 W HA 0.471 5.129 4.660 -0.004 0.000 0.308 219 W C 0.883 177.430 176.519 0.047 0.000 1.253 219 W CA 0.211 57.609 57.345 0.089 0.000 1.759 219 W CB -0.410 29.132 29.460 0.137 0.000 1.093 219 W HN 0.373 nan 8.180 nan 0.000 0.648 220 G N 2.102 110.788 108.800 -0.190 0.000 2.401 220 G HA2 0.014 3.972 3.960 -0.003 0.000 0.283 220 G HA3 0.014 3.972 3.960 -0.003 0.000 0.283 220 G C 0.189 174.877 174.900 -0.354 0.000 1.117 220 G CA -0.171 44.806 45.100 -0.205 0.000 1.051 220 G HN 0.681 nan 8.290 nan 0.000 0.510 221 A N 0.530 122.816 122.820 -0.889 0.000 2.371 221 A HA 0.778 5.096 4.320 -0.003 0.000 0.257 221 A C 0.966 178.366 177.584 -0.306 0.000 1.089 221 A CA -0.102 51.451 52.037 -0.806 0.000 0.794 221 A CB 0.463 18.756 19.000 -1.180 0.000 1.029 221 A HN 0.729 nan 8.150 nan 0.000 0.488 222 R N 0.712 121.141 120.500 -0.117 0.000 2.679 222 R HA 0.237 4.575 4.340 -0.003 0.000 0.269 222 R C 0.154 176.403 176.300 -0.085 0.000 1.076 222 R CA -0.231 55.832 56.100 -0.062 0.000 1.160 222 R CB 0.596 30.898 30.300 0.003 0.000 1.054 222 R HN 0.837 nan 8.270 nan 0.000 0.507 223 E N 1.114 121.277 120.200 -0.061 0.000 2.283 223 E HA 0.120 4.469 4.350 -0.003 0.000 0.278 223 E C -0.715 175.869 176.600 -0.026 0.000 1.027 223 E CA -0.153 56.206 56.400 -0.069 0.000 0.843 223 E CB 0.960 30.642 29.700 -0.031 0.000 1.062 223 E HN 0.676 nan 8.360 nan 0.000 0.401 224 T N 1.128 115.620 114.554 -0.103 0.000 2.754 224 T HA 0.456 4.804 4.350 -0.003 0.000 0.296 224 T C -1.194 173.370 174.700 -0.227 0.000 1.205 224 T CA -0.945 61.149 62.100 -0.009 0.000 1.009 224 T CB 1.235 70.094 68.868 -0.016 0.000 1.368 224 T HN 0.496 nan 8.240 nan 0.000 0.509 225 H N -0.989 118.065 119.070 -0.027 0.000 3.162 225 H HA 0.625 5.180 4.556 -0.003 0.000 0.309 225 H C -0.783 174.532 175.328 -0.022 0.000 1.156 225 H CA -0.617 55.416 56.048 -0.025 0.000 1.586 225 H CB 0.458 30.208 29.762 -0.020 0.000 1.740 225 H HN 0.914 nan 8.280 nan 0.000 0.525 226 c N 2.575 121.196 118.600 0.035 0.000 2.719 226 c HA 0.537 5.105 4.570 -0.003 0.000 0.327 226 c C -1.900 172.196 174.090 0.011 0.000 1.238 226 c CA -1.803 54.537 56.329 0.018 0.000 1.727 226 c CB 1.482 43.985 42.510 -0.012 0.000 2.256 226 c HN 0.599 nan 8.230 nan 0.000 0.489 227 P HA 0.032 nan 4.420 nan 0.000 0.261 227 P C -0.147 177.157 177.300 0.006 0.000 1.165 227 P CA 0.585 63.691 63.100 0.011 0.000 0.759 227 P CB 0.351 32.057 31.700 0.010 0.000 0.772 228 R N 2.380 122.887 120.500 0.012 0.000 2.615 228 R HA 0.451 4.789 4.340 -0.003 0.000 0.270 228 R C 0.161 176.474 176.300 0.021 0.000 1.081 228 R CA -0.561 55.546 56.100 0.013 0.000 1.154 228 R CB 0.234 30.543 30.300 0.016 0.000 1.063 228 R HN 0.458 nan 8.270 nan 0.000 0.519 229 M N 0.217 119.834 119.600 0.028 0.000 2.364 229 M HA 0.241 4.719 4.480 -0.003 0.000 0.334 229 M C -0.864 175.468 176.300 0.053 0.000 1.107 229 M CA 0.117 55.444 55.300 0.045 0.000 0.988 229 M CB 1.886 34.520 32.600 0.057 0.000 1.673 229 M HN 0.401 nan 8.290 nan 0.000 0.441 230 T N 5.742 120.331 114.554 0.059 0.000 2.744 230 T HA 0.581 4.929 4.350 -0.003 0.000 0.291 230 T C -0.614 174.134 174.700 0.080 0.000 0.957 230 T CA -0.449 61.687 62.100 0.060 0.000 1.002 230 T CB 0.244 69.145 68.868 0.054 0.000 0.919 230 T HN 0.438 nan 8.240 nan 0.000 0.468 231 L N 5.584 126.855 121.223 0.079 0.000 2.375 231 L HA 0.576 4.914 4.340 -0.003 0.000 0.268 231 L C -1.483 175.444 176.870 0.096 0.000 1.058 231 L CA -1.974 52.927 54.840 0.102 0.000 0.803 231 L CB -0.056 42.063 42.059 0.099 0.000 1.212 231 L HN 0.466 nan 8.230 nan 0.000 0.451 232 P HA 0.442 nan 4.420 nan 0.000 0.279 232 P C -1.481 175.911 177.300 0.153 0.000 1.252 232 P CA -0.644 62.541 63.100 0.141 0.000 0.811 232 P CB 1.318 33.098 31.700 0.134 0.000 1.035 233 A N 2.005 124.932 122.820 0.178 0.000 2.331 233 A HA 0.251 4.569 4.320 -0.003 0.000 0.283 233 A C 1.307 179.028 177.584 0.228 0.000 1.142 233 A CA -0.620 51.538 52.037 0.202 0.000 0.812 233 A CB 0.257 19.383 19.000 0.210 0.000 1.074 233 A HN 0.614 nan 8.150 nan 0.000 0.497 234 K N 0.959 121.530 120.400 0.285 0.000 2.432 234 K HA 0.060 4.378 4.320 -0.003 0.000 0.196 234 K C -0.770 175.973 176.600 0.238 0.000 1.038 234 K CA 0.752 57.200 56.287 0.269 0.000 0.986 234 K CB -0.068 32.591 32.500 0.265 0.000 0.782 234 K HN 0.585 nan 8.250 nan 0.000 0.485 235 Y N 0.239 120.668 120.300 0.215 0.000 2.562 235 Y HA 0.565 5.114 4.550 -0.002 0.000 0.343 235 Y C 0.239 176.236 175.900 0.161 0.000 1.025 235 Y CA -1.179 57.055 58.100 0.224 0.000 1.082 235 Y CB 2.408 41.006 38.460 0.229 0.000 1.264 235 Y HN 0.025 nan 8.280 nan 0.000 0.478 236 G N 2.054 111.053 108.800 0.332 0.000 2.609 236 G HA2 0.670 4.628 3.960 -0.003 0.000 0.308 236 G HA3 0.670 4.628 3.960 -0.003 0.000 0.308 236 G C -1.543 173.501 174.900 0.240 0.000 1.369 236 G CA -0.607 44.618 45.100 0.209 0.000 0.958 236 G HN 0.507 nan 8.290 nan 0.000 0.499 237 I N 3.544 124.224 120.570 0.184 0.000 2.410 237 I HA 0.315 4.483 4.170 -0.003 0.000 0.286 237 I C -0.496 175.689 176.117 0.114 0.000 1.009 237 I CA -0.940 60.452 61.300 0.153 0.000 1.111 237 I CB 2.021 40.081 38.000 0.101 0.000 1.262 237 I HN 0.140 nan 8.210 nan 0.000 0.443 238 I N 7.197 127.856 120.570 0.147 0.000 2.352 238 I HA 0.451 4.619 4.170 -0.003 0.000 0.290 238 I C 0.112 176.297 176.117 0.114 0.000 1.036 238 I CA -0.110 61.278 61.300 0.148 0.000 1.336 238 I CB 0.594 38.670 38.000 0.127 0.000 1.407 238 I HN 0.485 nan 8.210 nan 0.000 0.497 239 I N 5.961 126.576 120.570 0.075 0.000 2.934 239 I HA 0.399 4.567 4.170 -0.003 0.000 0.306 239 I C -0.405 175.822 176.117 0.184 0.000 1.110 239 I CA -0.785 60.541 61.300 0.043 0.000 1.019 239 I CB 2.824 40.672 38.000 -0.254 0.000 1.227 239 I HN 0.669 nan 8.210 nan 0.000 0.434 240 H N -0.699 118.422 119.070 0.084 0.000 2.690 240 H HA 0.403 4.957 4.556 -0.003 0.000 0.368 240 H C 0.127 175.482 175.328 0.046 0.000 1.150 240 H CA -0.515 55.607 56.048 0.122 0.000 1.174 240 H CB 1.865 31.743 29.762 0.194 0.000 1.684 240 H HN 0.658 nan 8.280 nan 0.000 0.538 241 T N -0.121 114.373 114.554 -0.101 0.000 2.904 241 T HA 0.102 4.450 4.350 -0.003 0.000 0.267 241 T C 1.532 176.016 174.700 -0.361 0.000 1.059 241 T CA 0.544 62.563 62.100 -0.134 0.000 1.137 241 T CB -0.395 68.440 68.868 -0.054 0.000 0.879 241 T HN 1.444 nan 8.240 nan 0.000 0.467 242 A N 0.186 122.611 122.820 -0.659 0.000 2.996 242 A HA 0.152 4.470 4.320 -0.003 0.000 0.257 242 A C 0.812 178.198 177.584 -0.331 0.000 1.394 242 A CA 0.988 52.663 52.037 -0.602 0.000 0.820 242 A CB -2.006 16.687 19.000 -0.512 0.000 1.054 242 A HN 1.292 nan 8.150 nan 0.000 0.619 243 G N -0.833 107.788 108.800 -0.299 0.000 3.257 243 G HA2 0.700 4.658 3.960 -0.003 0.000 0.205 243 G HA3 0.700 4.658 3.960 -0.003 0.000 0.205 243 G C -0.024 174.746 174.900 -0.216 0.000 1.234 243 G CA -0.193 44.768 45.100 -0.231 0.000 0.918 243 G HN 1.234 nan 8.290 nan 0.000 0.602 244 R N -1.404 118.993 120.500 -0.171 0.000 2.577 244 R HA 0.655 4.993 4.340 -0.003 0.000 0.269 244 R C -0.310 175.909 176.300 -0.135 0.000 1.084 244 R CA -0.199 55.816 56.100 -0.142 0.000 1.163 244 R CB 0.933 31.169 30.300 -0.106 0.000 1.100 244 R HN 0.426 nan 8.270 nan 0.000 0.547 245 T N -0.863 113.630 114.554 -0.101 0.000 2.870 245 T HA 0.586 4.934 4.350 -0.003 0.000 0.277 245 T C -0.959 173.724 174.700 -0.029 0.000 1.000 245 T CA -0.463 61.606 62.100 -0.053 0.000 0.982 245 T CB 0.903 69.767 68.868 -0.006 0.000 1.249 245 T HN 0.874 nan 8.240 nan 0.000 0.589 246 c N 1.459 120.059 118.600 0.000 0.000 2.783 246 c HA 0.742 5.310 4.570 -0.003 0.000 0.312 246 c C 0.467 174.575 174.090 0.031 0.000 1.182 246 c CA -0.756 55.568 56.329 -0.008 0.000 1.432 246 c CB 0.220 42.694 42.510 -0.059 0.000 1.933 246 c HN 0.925 nan 8.230 nan 0.000 0.473 247 N N 0.751 119.470 118.700 0.031 0.000 2.382 247 N HA 0.293 5.031 4.740 -0.003 0.000 0.200 247 N C 0.208 175.748 175.510 0.050 0.000 1.122 247 N CA 0.261 53.340 53.050 0.049 0.000 0.870 247 N CB 0.380 38.894 38.487 0.044 0.000 1.176 247 N HN 0.916 nan 8.380 nan 0.000 0.474 248 I N -2.334 118.260 120.570 0.041 0.000 2.562 248 I HA 0.503 4.671 4.170 -0.003 0.000 0.301 248 I C 0.833 176.987 176.117 0.062 0.000 1.003 248 I CA -0.676 60.653 61.300 0.049 0.000 1.127 248 I CB 2.019 40.041 38.000 0.038 0.000 1.304 248 I HN -0.215 nan 8.210 nan 0.000 0.446 249 S N 2.544 118.297 115.700 0.088 0.000 2.377 249 S HA -0.258 4.210 4.470 -0.003 0.000 0.224 249 S C 1.566 176.230 174.600 0.108 0.000 1.042 249 S CA 2.289 60.569 58.200 0.133 0.000 1.086 249 S CB -0.523 62.754 63.200 0.128 0.000 0.995 249 S HN 0.993 nan 8.310 nan 0.000 0.428 250 D N 0.888 121.336 120.400 0.080 0.000 2.265 250 D HA -0.212 4.426 4.640 -0.003 0.000 0.208 250 D C 1.710 178.033 176.300 0.038 0.000 0.977 250 D CA 1.350 55.390 54.000 0.067 0.000 0.871 250 D CB -0.393 40.439 40.800 0.054 0.000 0.925 250 D HN 0.676 nan 8.370 nan 0.000 0.485 251 E N -0.161 120.051 120.200 0.019 0.000 2.112 251 E HA -0.087 4.261 4.350 -0.003 0.000 0.190 251 E C 1.781 178.345 176.600 -0.061 0.000 0.979 251 E CA 0.681 57.074 56.400 -0.011 0.000 0.814 251 E CB -0.037 29.660 29.700 -0.006 0.000 0.762 251 E HN 0.252 nan 8.360 nan 0.000 0.460 252 c N 0.945 119.490 118.600 -0.091 0.000 2.440 252 c HA 0.050 4.618 4.570 -0.003 0.000 0.278 252 c C 2.569 176.419 174.090 -0.400 0.000 1.295 252 c CA 0.451 56.620 56.329 -0.267 0.000 1.738 252 c CB -0.990 41.312 42.510 -0.347 0.000 1.987 252 c HN 0.438 nan 8.230 nan 0.000 0.492 253 R N 0.337 120.711 120.500 -0.211 0.000 2.152 253 R HA -0.121 4.217 4.340 -0.003 0.000 0.232 253 R C 1.975 178.248 176.300 -0.045 0.000 1.117 253 R CA 1.036 57.084 56.100 -0.087 0.000 0.981 253 R CB -0.438 29.960 30.300 0.165 0.000 0.870 253 R HN 0.424 nan 8.270 nan 0.000 0.451 254 L N 0.678 121.872 121.223 -0.048 0.000 2.179 254 L HA -0.010 4.329 4.340 -0.003 0.000 0.208 254 L C 1.913 178.742 176.870 -0.068 0.000 1.096 254 L CA 1.268 56.099 54.840 -0.015 0.000 0.779 254 L CB -0.243 41.813 42.059 -0.005 0.000 0.922 254 L HN 0.131 nan 8.230 nan 0.000 0.443 255 L N -1.408 119.730 121.223 -0.142 0.000 2.093 255 L HA -0.156 4.182 4.340 -0.003 0.000 0.208 255 L C 2.252 178.995 176.870 -0.211 0.000 1.085 255 L CA 1.135 55.878 54.840 -0.160 0.000 0.755 255 L CB -0.092 41.855 42.059 -0.186 0.000 0.904 255 L HN 0.129 nan 8.230 nan 0.000 0.435 256 V N -0.222 119.469 119.914 -0.371 0.000 2.626 256 V HA -0.223 3.895 4.120 -0.003 0.000 0.252 256 V C 2.553 178.441 176.094 -0.344 0.000 1.067 256 V CA 1.427 63.385 62.300 -0.571 0.000 1.081 256 V CB -0.685 30.401 31.823 -1.229 0.000 0.686 256 V HN 0.446 nan 8.190 nan 0.000 0.468 257 R N 0.065 120.522 120.500 -0.073 0.000 2.066 257 R HA -0.123 4.215 4.340 -0.003 0.000 0.232 257 R C 2.082 178.450 176.300 0.112 0.000 1.131 257 R CA 1.629 57.839 56.100 0.183 0.000 0.955 257 R CB -0.456 29.965 30.300 0.202 0.000 0.851 257 R HN 0.499 nan 8.270 nan 0.000 0.432 258 D N 0.760 121.185 120.400 0.043 0.000 2.144 258 D HA -0.135 4.504 4.640 -0.003 0.000 0.199 258 D C 1.907 178.258 176.300 0.085 0.000 0.984 258 D CA 0.955 54.985 54.000 0.049 0.000 0.834 258 D CB -0.049 40.750 40.800 -0.001 0.000 0.955 258 D HN 0.116 nan 8.370 nan 0.000 0.465 259 I N 0.926 121.531 120.570 0.058 0.000 2.202 259 I HA -0.202 3.966 4.170 -0.003 0.000 0.242 259 I C 2.488 178.755 176.117 0.250 0.000 1.091 259 I CA 0.929 62.310 61.300 0.136 0.000 1.368 259 I CB -1.209 36.845 38.000 0.089 0.000 1.058 259 I HN 0.114 nan 8.210 nan 0.000 0.410 260 Q N 0.942 120.847 119.800 0.175 0.000 2.084 260 Q HA -0.184 4.154 4.340 -0.003 0.000 0.202 260 Q C 2.265 178.386 176.000 0.203 0.000 0.978 260 Q CA 2.237 58.153 55.803 0.188 0.000 0.844 260 Q CB 0.103 28.978 28.738 0.228 0.000 0.898 260 Q HN 0.376 nan 8.270 nan 0.000 0.426 261 S N 0.111 115.921 115.700 0.184 0.000 2.419 261 S HA -0.107 4.361 4.470 -0.003 0.000 0.233 261 S C 1.282 175.975 174.600 0.155 0.000 1.016 261 S CA 0.884 59.170 58.200 0.145 0.000 0.974 261 S CB -0.316 62.959 63.200 0.124 0.000 0.786 261 S HN 0.463 nan 8.310 nan 0.000 0.492 262 F N 0.790 120.768 119.950 0.046 0.000 2.206 262 F HA 0.018 4.544 4.527 -0.001 0.000 0.298 262 F C 1.826 177.593 175.800 -0.054 0.000 1.090 262 F CA 0.910 58.899 58.000 -0.019 0.000 1.323 262 F CB -0.343 38.626 39.000 -0.051 0.000 1.028 262 F HN 0.136 nan 8.300 nan 0.000 0.492 263 Y N 0.157 120.469 120.300 0.020 0.000 2.242 263 Y HA -0.135 4.412 4.550 -0.004 0.000 0.291 263 Y C 2.225 178.053 175.900 -0.120 0.000 1.137 263 Y CA 1.850 59.897 58.100 -0.089 0.000 1.181 263 Y CB -0.292 38.131 38.460 -0.062 0.000 0.989 263 Y HN 0.038 nan 8.280 nan 0.000 0.527 264 I N -0.853 119.766 120.570 0.081 0.000 2.296 264 I HA -0.208 3.960 4.170 -0.003 0.000 0.242 264 I C 1.660 177.754 176.117 -0.038 0.000 1.087 264 I CA 1.135 62.451 61.300 0.026 0.000 1.393 264 I CB -0.250 37.776 38.000 0.044 0.000 1.093 264 I HN 0.061 nan 8.210 nan 0.000 0.421 265 D N 0.577 120.944 120.400 -0.056 0.000 2.137 265 D HA -0.064 4.574 4.640 -0.003 0.000 0.202 265 D C 2.379 178.584 176.300 -0.158 0.000 0.970 265 D CA 1.006 54.958 54.000 -0.080 0.000 0.837 265 D CB -0.079 40.698 40.800 -0.039 0.000 0.981 265 D HN 0.154 nan 8.370 nan 0.000 0.475 266 R N 0.106 120.418 120.500 -0.312 0.000 2.087 266 R HA 0.209 4.547 4.340 -0.003 0.000 0.216 266 R C 2.405 178.459 176.300 -0.410 0.000 1.114 266 R CA 0.216 56.061 56.100 -0.426 0.000 1.002 266 R CB -0.670 29.160 30.300 -0.782 0.000 0.903 266 R HN 0.232 nan 8.270 nan 0.000 0.445 267 L N 1.442 122.364 121.223 -0.501 0.000 2.554 267 L HA 0.064 4.402 4.340 -0.003 0.000 0.226 267 L C 0.099 176.869 176.870 -0.166 0.000 1.137 267 L CA 0.150 54.785 54.840 -0.342 0.000 0.863 267 L CB -0.128 41.673 42.059 -0.430 0.000 0.985 267 L HN 0.019 nan 8.230 nan 0.000 0.451 268 K N 0.045 120.364 120.400 -0.135 0.000 3.069 268 K HA -0.168 4.150 4.320 -0.003 0.000 0.267 268 K C 0.343 176.928 176.600 -0.023 0.000 1.082 268 K CA 0.639 56.886 56.287 -0.066 0.000 0.782 268 K CB -2.149 30.315 32.500 -0.059 0.000 1.230 268 K HN 0.367 nan 8.250 nan 0.000 0.488 269 S N -1.025 114.679 115.700 0.007 0.000 2.652 269 S HA 0.246 4.715 4.470 -0.003 0.000 0.270 269 S C 1.626 176.248 174.600 0.036 0.000 1.243 269 S CA -0.136 58.096 58.200 0.054 0.000 0.999 269 S CB 1.427 64.730 63.200 0.172 0.000 0.973 269 S HN 0.429 nan 8.310 nan 0.000 0.544 270 c N 1.921 120.533 118.600 0.020 0.000 2.435 270 c HA 0.178 4.746 4.570 -0.003 0.000 0.279 270 c C 0.746 174.836 174.090 -0.001 0.000 1.321 270 c CA 0.890 57.225 56.329 0.009 0.000 1.752 270 c CB -1.139 41.374 42.510 0.004 0.000 1.959 270 c HN 0.893 nan 8.230 nan 0.000 0.500 271 D N -2.132 118.251 120.400 -0.028 0.000 2.779 271 D HA 0.214 4.852 4.640 -0.003 0.000 0.331 271 D C -1.188 175.007 176.300 -0.175 0.000 1.331 271 D CA -0.560 53.404 54.000 -0.060 0.000 0.866 271 D CB 0.576 41.328 40.800 -0.079 0.000 1.409 271 D HN 0.005 nan 8.370 nan 0.000 0.486 272 I N 1.181 121.613 120.570 -0.230 0.000 2.775 272 I HA 0.272 4.440 4.170 -0.003 0.000 0.290 272 I C 1.511 177.135 176.117 -0.821 0.000 1.203 272 I CA 0.640 61.606 61.300 -0.556 0.000 1.433 272 I CB 0.761 38.586 38.000 -0.292 0.000 1.354 272 I HN 0.452 nan 8.210 nan 0.000 0.579 273 G N 7.106 114.921 108.800 -1.641 0.000 3.279 273 G HA2 0.024 3.982 3.960 -0.003 0.000 0.230 273 G HA3 0.024 3.982 3.960 -0.003 0.000 0.230 273 G C -0.245 174.265 174.900 -0.650 0.000 1.230 273 G CA -0.020 44.446 45.100 -1.056 0.000 0.891 273 G HN 0.609 nan 8.290 nan 0.000 0.518 274 Y N -1.409 118.702 120.300 -0.316 0.000 2.442 274 Y HA 0.274 4.823 4.550 -0.002 0.000 0.344 274 Y C 0.805 176.566 175.900 -0.233 0.000 0.976 274 Y CA -1.348 56.631 58.100 -0.202 0.000 1.040 274 Y CB 1.824 40.193 38.460 -0.152 0.000 1.228 274 Y HN -0.072 nan 8.280 nan 0.000 0.451 275 N N 1.365 120.031 118.700 -0.056 0.000 2.142 275 N HA 0.010 4.748 4.740 -0.003 0.000 0.186 275 N C -1.091 173.977 175.510 -0.736 0.000 1.023 275 N CA 1.351 54.197 53.050 -0.341 0.000 0.852 275 N CB 0.168 38.562 38.487 -0.155 0.000 0.998 275 N HN 0.381 nan 8.380 nan 0.000 0.424 276 F N -1.198 118.675 119.950 -0.127 0.000 2.631 276 F HA 0.506 5.032 4.527 -0.002 0.000 0.308 276 F C -1.064 174.657 175.800 -0.131 0.000 1.097 276 F CA -1.109 56.795 58.000 -0.159 0.000 0.952 276 F CB 1.380 40.222 39.000 -0.263 0.000 1.307 276 F HN -0.336 nan 8.300 nan 0.000 0.450 277 L N 1.737 123.006 121.223 0.077 0.000 2.333 277 L HA 0.871 5.209 4.340 -0.003 0.000 0.263 277 L C -0.997 175.835 176.870 -0.062 0.000 1.014 277 L CA -0.984 53.834 54.840 -0.038 0.000 0.820 277 L CB 2.052 44.086 42.059 -0.041 0.000 1.352 277 L HN 0.291 nan 8.230 nan 0.000 0.421 278 V N 0.081 119.896 119.914 -0.165 0.000 2.487 278 V HA 0.821 4.939 4.120 -0.003 0.000 0.298 278 V C 0.283 176.400 176.094 0.038 0.000 1.028 278 V CA -0.637 61.562 62.300 -0.168 0.000 0.860 278 V CB 1.311 32.715 31.823 -0.697 0.000 0.991 278 V HN 0.824 nan 8.190 nan 0.000 0.427 279 G N 2.018 110.901 108.800 0.138 0.000 2.389 279 G HA2 0.420 4.378 3.960 -0.003 0.000 0.328 279 G HA3 0.420 4.378 3.960 -0.003 0.000 0.328 279 G C 0.227 175.227 174.900 0.166 0.000 1.133 279 G CA -0.430 44.759 45.100 0.147 0.000 0.891 279 G HN 0.655 nan 8.290 nan 0.000 0.485 280 Q N 0.112 120.009 119.800 0.161 0.000 2.541 280 Q HA -0.058 4.280 4.340 -0.003 0.000 0.215 280 Q C 0.055 176.124 176.000 0.115 0.000 0.977 280 Q CA 0.538 56.432 55.803 0.151 0.000 0.934 280 Q CB 0.077 28.908 28.738 0.154 0.000 0.988 280 Q HN 0.753 nan 8.270 nan 0.000 0.521 281 D N -1.192 119.283 120.400 0.124 0.000 2.177 281 D HA 0.114 4.752 4.640 -0.003 0.000 0.247 281 D C 0.806 177.170 176.300 0.106 0.000 1.063 281 D CA -0.668 53.398 54.000 0.111 0.000 0.867 281 D CB 0.957 41.839 40.800 0.137 0.000 1.168 281 D HN -0.017 nan 8.370 nan 0.000 0.445 282 G N 1.106 109.947 108.800 0.069 0.000 3.122 282 G HA2 0.255 4.213 3.960 -0.003 0.000 0.201 282 G HA3 0.255 4.213 3.960 -0.003 0.000 0.201 282 G C 0.408 175.321 174.900 0.022 0.000 1.214 282 G CA 0.384 45.511 45.100 0.046 0.000 1.027 282 G HN 0.767 nan 8.290 nan 0.000 0.499 283 A N -0.494 122.348 122.820 0.036 0.000 2.330 283 A HA 0.796 5.115 4.320 -0.003 0.000 0.329 283 A C -0.804 176.736 177.584 -0.073 0.000 1.135 283 A CA -0.719 51.278 52.037 -0.067 0.000 0.817 283 A CB 1.322 20.212 19.000 -0.184 0.000 1.269 283 A HN 0.114 nan 8.150 nan 0.000 0.469 284 I N 0.790 121.251 120.570 -0.182 0.000 2.377 284 I HA 0.400 4.568 4.170 -0.003 0.000 0.293 284 I C -1.194 174.809 176.117 -0.190 0.000 0.987 284 I CA -0.025 61.212 61.300 -0.104 0.000 1.185 284 I CB 1.083 39.022 38.000 -0.102 0.000 1.341 284 I HN 0.472 nan 8.210 nan 0.000 0.455 285 Y N 3.640 123.936 120.300 -0.008 0.000 2.341 285 Y HA 0.366 4.914 4.550 -0.003 0.000 0.338 285 Y C 0.453 176.390 175.900 0.063 0.000 0.965 285 Y CA -0.970 57.127 58.100 -0.007 0.000 1.108 285 Y CB 1.240 39.566 38.460 -0.223 0.000 1.180 285 Y HN 0.516 nan 8.280 nan 0.000 0.458 286 E N 2.014 122.390 120.200 0.294 0.000 2.376 286 E HA 0.232 4.580 4.350 -0.003 0.000 0.266 286 E C 0.317 176.985 176.600 0.113 0.000 1.009 286 E CA 0.350 56.831 56.400 0.135 0.000 0.902 286 E CB 0.742 30.523 29.700 0.134 0.000 0.972 286 E HN 0.965 nan 8.360 nan 0.000 0.439 287 G N 2.912 111.604 108.800 -0.180 0.000 2.548 287 G HA2 -0.037 3.921 3.960 -0.003 0.000 0.221 287 G HA3 -0.037 3.921 3.960 -0.003 0.000 0.221 287 G C 0.957 175.778 174.900 -0.130 0.000 1.796 287 G CA 0.480 45.528 45.100 -0.086 0.000 0.889 287 G HN 0.567 nan 8.290 nan 0.000 0.599 288 V N -1.558 118.186 119.914 -0.283 0.000 3.660 288 V HA 0.573 4.691 4.120 -0.003 0.000 0.276 288 V C 1.254 177.150 176.094 -0.329 0.000 1.317 288 V CA 0.433 62.589 62.300 -0.241 0.000 1.097 288 V CB -0.798 30.907 31.823 -0.198 0.000 0.863 288 V HN 1.585 nan 8.190 nan 0.000 0.438 289 G N 0.039 108.456 108.800 -0.640 0.000 2.660 289 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.215 289 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.215 289 G C -0.315 174.233 174.900 -0.587 0.000 1.345 289 G CA 0.053 44.709 45.100 -0.740 0.000 0.877 289 G HN 0.381 nan 8.290 nan 0.000 0.549 290 W N 0.044 121.276 121.300 -0.114 0.000 2.523 290 W HA 0.199 4.857 4.660 -0.003 0.000 0.278 290 W C 2.229 178.704 176.519 -0.073 0.000 1.236 290 W CA 0.732 58.063 57.345 -0.023 0.000 1.306 290 W CB -0.038 29.344 29.460 -0.129 0.000 1.101 290 W HN 0.422 nan 8.180 nan 0.000 0.577 291 N N 0.461 119.239 118.700 0.129 0.000 2.314 291 N HA 0.086 4.824 4.740 -0.003 0.000 0.200 291 N C -0.457 175.062 175.510 0.014 0.000 1.135 291 N CA 0.491 53.577 53.050 0.059 0.000 0.835 291 N CB 0.689 39.200 38.487 0.040 0.000 0.989 291 N HN -0.063 nan 8.380 nan 0.000 0.478 292 V N 0.994 120.899 119.914 -0.016 0.000 2.709 292 V HA 0.196 4.314 4.120 -0.003 0.000 0.308 292 V C 0.015 176.091 176.094 -0.031 0.000 1.062 292 V CA -0.999 61.281 62.300 -0.033 0.000 0.901 292 V CB 2.726 34.508 31.823 -0.070 0.000 1.003 292 V HN 0.014 nan 8.190 nan 0.000 0.425 293 Q N 1.399 121.192 119.800 -0.013 0.000 2.454 293 Q HA 0.470 4.808 4.340 -0.003 0.000 0.247 293 Q C 0.572 176.554 176.000 -0.029 0.000 1.028 293 Q CA 0.266 56.068 55.803 -0.002 0.000 0.910 293 Q CB 1.007 29.753 28.738 0.013 0.000 1.276 293 Q HN 0.950 nan 8.270 nan 0.000 0.489 294 G N -0.079 108.712 108.800 -0.015 0.000 2.671 294 G HA2 0.484 4.442 3.960 -0.003 0.000 0.275 294 G HA3 0.484 4.442 3.960 -0.003 0.000 0.275 294 G C -0.875 174.013 174.900 -0.020 0.000 1.368 294 G CA -0.570 44.503 45.100 -0.045 0.000 1.044 294 G HN 0.602 nan 8.290 nan 0.000 0.543 295 S N -1.883 113.800 115.700 -0.029 0.000 2.592 295 S HA 0.454 4.922 4.470 -0.003 0.000 0.151 295 S C -0.002 174.658 174.600 0.100 0.000 1.280 295 S CA 0.237 58.457 58.200 0.033 0.000 1.187 295 S CB 0.668 63.882 63.200 0.024 0.000 1.471 295 S HN 1.346 nan 8.310 nan 0.000 0.409 296 S N -0.151 115.637 115.700 0.147 0.000 2.661 296 S HA 0.288 4.757 4.470 -0.003 0.000 0.275 296 S C 0.086 174.866 174.600 0.300 0.000 1.075 296 S CA -0.161 58.187 58.200 0.246 0.000 1.251 296 S CB 0.537 63.883 63.200 0.243 0.000 1.167 296 S HN 0.530 nan 8.310 nan 0.000 0.648 297 T N 4.268 118.953 114.554 0.217 0.000 3.038 297 T HA 0.458 4.806 4.350 -0.003 0.000 0.344 297 T C -3.242 171.579 174.700 0.203 0.000 1.054 297 T CA -1.127 61.105 62.100 0.220 0.000 1.092 297 T CB 1.467 70.447 68.868 0.186 0.000 1.031 297 T HN -0.069 nan 8.240 nan 0.000 0.482 298 P HA 0.269 nan 4.420 nan 0.000 0.258 298 P C 1.082 178.476 177.300 0.157 0.000 1.214 298 P CA 1.094 64.275 63.100 0.135 0.000 0.872 298 P CB -0.049 31.712 31.700 0.102 0.000 0.890 299 G N 1.971 110.827 108.800 0.094 0.000 2.211 299 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.201 299 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.201 299 G C 0.332 175.085 174.900 -0.244 0.000 0.997 299 G CA -0.358 44.713 45.100 -0.048 0.000 0.652 299 G HN 0.450 nan 8.290 nan 0.000 0.500 300 Y N 0.445 120.708 120.300 -0.062 0.000 2.448 300 Y HA 0.256 4.804 4.550 -0.003 0.000 0.257 300 Y C 1.922 177.786 175.900 -0.060 0.000 1.089 300 Y CA 0.093 58.113 58.100 -0.134 0.000 1.245 300 Y CB 0.436 38.768 38.460 -0.213 0.000 1.282 300 Y HN 0.104 nan 8.280 nan 0.000 0.529 301 D N 1.032 121.506 120.400 0.124 0.000 2.133 301 D HA -0.203 4.435 4.640 -0.003 0.000 0.195 301 D C 1.543 177.884 176.300 0.069 0.000 0.997 301 D CA 2.024 56.080 54.000 0.092 0.000 0.840 301 D CB -0.266 40.578 40.800 0.074 0.000 0.947 301 D HN 0.544 nan 8.370 nan 0.000 0.452 302 D N 0.525 120.952 120.400 0.045 0.000 2.363 302 D HA -0.088 4.550 4.640 -0.003 0.000 0.226 302 D C 1.491 177.830 176.300 0.065 0.000 1.020 302 D CA 0.196 54.222 54.000 0.044 0.000 0.892 302 D CB -0.247 40.567 40.800 0.024 0.000 0.900 302 D HN 0.456 nan 8.370 nan 0.000 0.531 303 I N -4.160 116.459 120.570 0.083 0.000 3.817 303 I HA 0.672 4.840 4.170 -0.003 0.000 0.322 303 I C -0.154 176.096 176.117 0.222 0.000 1.512 303 I CA -0.882 60.502 61.300 0.140 0.000 1.066 303 I CB 0.791 38.869 38.000 0.130 0.000 1.336 303 I HN -0.013 nan 8.210 nan 0.000 0.539 304 A N 1.345 124.277 122.820 0.188 0.000 2.594 304 A HA 0.894 5.212 4.320 -0.003 0.000 0.291 304 A C -1.589 176.104 177.584 0.180 0.000 1.105 304 A CA -0.587 51.588 52.037 0.229 0.000 0.694 304 A CB 1.887 21.018 19.000 0.218 0.000 1.291 304 A HN 0.281 nan 8.150 nan 0.000 0.410 305 L N 1.426 122.760 121.223 0.185 0.000 2.342 305 L HA 0.562 4.900 4.340 -0.003 0.000 0.276 305 L C 0.564 177.517 176.870 0.138 0.000 0.997 305 L CA -0.641 54.297 54.840 0.164 0.000 0.838 305 L CB 1.912 44.091 42.059 0.201 0.000 1.224 305 L HN 0.903 nan 8.230 nan 0.000 0.416 306 G N 4.230 113.096 108.800 0.109 0.000 2.333 306 G HA2 0.586 4.544 3.960 -0.003 0.000 0.290 306 G HA3 0.586 4.544 3.960 -0.003 0.000 0.290 306 G C -0.666 174.276 174.900 0.070 0.000 1.150 306 G CA -0.206 44.942 45.100 0.080 0.000 0.895 306 G HN 0.395 nan 8.290 nan 0.000 0.444 307 I N 2.025 122.615 120.570 0.033 0.000 2.410 307 I HA 0.400 4.568 4.170 -0.003 0.000 0.286 307 I C 0.347 176.417 176.117 -0.080 0.000 1.009 307 I CA -0.510 60.786 61.300 -0.008 0.000 1.111 307 I CB 2.296 40.303 38.000 0.011 0.000 1.262 307 I HN 0.472 nan 8.210 nan 0.000 0.443 308 T N 4.020 118.455 114.554 -0.198 0.000 2.861 308 T HA 0.682 5.030 4.350 -0.003 0.000 0.287 308 T C -0.695 173.950 174.700 -0.092 0.000 1.003 308 T CA -0.513 61.484 62.100 -0.171 0.000 0.977 308 T CB 0.692 69.208 68.868 -0.587 0.000 0.996 308 T HN 0.064 nan 8.240 nan 0.000 0.448 309 F N 3.154 123.142 119.950 0.064 0.000 2.410 309 F HA 0.470 4.995 4.527 -0.003 0.000 0.348 309 F C 1.042 176.975 175.800 0.222 0.000 1.106 309 F CA -1.196 56.918 58.000 0.190 0.000 1.163 309 F CB 1.088 40.255 39.000 0.280 0.000 1.129 309 F HN 0.413 nan 8.300 nan 0.000 0.516 310 M N 3.583 123.353 119.600 0.283 0.000 2.220 310 M HA 0.457 4.935 4.480 -0.003 0.000 0.343 310 M C 0.508 176.843 176.300 0.059 0.000 1.470 310 M CA 0.333 55.698 55.300 0.108 0.000 1.161 310 M CB -0.258 32.345 32.600 0.005 0.000 1.737 310 M HN 0.864 nan 8.290 nan 0.000 0.464 311 G N 1.779 110.469 108.800 -0.183 0.000 2.369 311 G HA2 0.037 3.995 3.960 -0.003 0.000 0.295 311 G HA3 0.037 3.995 3.960 -0.003 0.000 0.295 311 G C -1.363 173.060 174.900 -0.795 0.000 1.298 311 G CA -1.048 43.726 45.100 -0.542 0.000 0.940 311 G HN 0.410 nan 8.290 nan 0.000 0.536 312 T N 1.233 115.289 114.554 -0.830 0.000 2.821 312 T HA 0.541 4.890 4.350 -0.003 0.000 0.307 312 T C -0.755 173.634 174.700 -0.519 0.000 1.034 312 T CA -0.037 61.751 62.100 -0.520 0.000 0.953 312 T CB 0.369 69.070 68.868 -0.278 0.000 0.968 312 T HN 0.407 nan 8.240 nan 0.000 0.462 313 F N 1.897 121.965 119.950 0.197 0.000 2.893 313 F HA 0.234 4.759 4.527 -0.003 0.000 0.340 313 F C 1.998 177.816 175.800 0.029 0.000 1.300 313 F CA -1.066 56.977 58.000 0.071 0.000 1.227 313 F CB -0.224 38.773 39.000 -0.006 0.000 1.044 313 F HN 0.564 nan 8.300 nan 0.000 0.512 314 T N -3.764 110.882 114.554 0.153 0.000 2.937 314 T HA 0.114 4.462 4.350 -0.003 0.000 0.260 314 T C 2.007 176.738 174.700 0.052 0.000 1.051 314 T CA 1.188 63.334 62.100 0.076 0.000 1.141 314 T CB -0.065 68.844 68.868 0.068 0.000 0.879 314 T HN 0.379 nan 8.240 nan 0.000 0.459 315 G N 0.796 109.633 108.800 0.062 0.000 2.768 315 G HA2 0.443 4.401 3.960 -0.003 0.000 0.201 315 G HA3 0.443 4.401 3.960 -0.003 0.000 0.201 315 G C 0.412 175.347 174.900 0.058 0.000 1.089 315 G CA -0.388 44.739 45.100 0.043 0.000 0.787 315 G HN 0.522 nan 8.290 nan 0.000 0.547 316 I N 2.774 123.407 120.570 0.105 0.000 2.404 316 I HA 0.348 4.516 4.170 -0.003 0.000 0.293 316 I C -2.277 173.967 176.117 0.212 0.000 0.992 316 I CA -2.341 59.034 61.300 0.125 0.000 1.149 316 I CB 2.701 40.778 38.000 0.128 0.000 1.315 316 I HN -0.014 nan 8.210 nan 0.000 0.446 317 P HA 0.421 nan 4.420 nan 0.000 0.280 317 P C -2.742 174.372 177.300 -0.310 0.000 1.272 317 P CA -2.015 60.982 63.100 -0.172 0.000 0.819 317 P CB 0.285 31.880 31.700 -0.176 0.000 1.122 318 P HA 0.087 nan 4.420 nan 0.000 0.272 318 P C -0.066 177.119 177.300 -0.192 0.000 1.230 318 P CA 0.056 62.810 63.100 -0.576 0.000 0.788 318 P CB 0.050 31.289 31.700 -0.769 0.000 0.949 319 N N 0.317 118.987 118.700 -0.050 0.000 2.288 319 N HA 0.139 4.877 4.740 -0.003 0.000 0.237 319 N C 1.048 176.558 175.510 -0.000 0.000 1.311 319 N CA 0.034 53.081 53.050 -0.004 0.000 0.909 319 N CB -0.519 37.989 38.487 0.034 0.000 1.167 319 N HN 0.312 nan 8.380 nan 0.000 0.476 320 A N -0.105 122.720 122.820 0.008 0.000 1.883 320 A HA -0.061 4.257 4.320 -0.003 0.000 0.217 320 A C 2.201 179.800 177.584 0.025 0.000 1.186 320 A CA 2.285 54.329 52.037 0.012 0.000 0.624 320 A CB -1.671 17.333 19.000 0.006 0.000 0.822 320 A HN 0.894 nan 8.150 nan 0.000 0.444 321 A N -0.487 122.352 122.820 0.031 0.000 2.024 321 A HA 0.143 4.461 4.320 -0.003 0.000 0.220 321 A C 2.379 179.999 177.584 0.060 0.000 1.164 321 A CA 2.114 54.173 52.037 0.036 0.000 0.643 321 A CB -0.743 18.280 19.000 0.038 0.000 0.806 321 A HN 1.012 nan 8.150 nan 0.000 0.451 322 A N -0.350 122.529 122.820 0.098 0.000 1.878 322 A HA 0.153 4.472 4.320 -0.003 0.000 0.213 322 A C 2.082 179.831 177.584 0.274 0.000 1.192 322 A CA 1.097 53.242 52.037 0.181 0.000 0.619 322 A CB -0.501 18.649 19.000 0.251 0.000 0.837 322 A HN 0.430 nan 8.150 nan 0.000 0.446 323 L N -0.422 120.941 121.223 0.234 0.000 2.083 323 L HA -0.198 4.140 4.340 -0.003 0.000 0.209 323 L C 2.531 179.459 176.870 0.096 0.000 1.083 323 L CA 1.526 56.526 54.840 0.267 0.000 0.752 323 L CB -0.636 41.524 42.059 0.168 0.000 0.899 323 L HN 0.464 nan 8.230 nan 0.000 0.433 324 E N 0.314 120.530 120.200 0.026 0.000 2.077 324 E HA -0.213 4.135 4.350 -0.003 0.000 0.193 324 E C 2.362 178.932 176.600 -0.050 0.000 0.989 324 E CA 1.125 57.497 56.400 -0.047 0.000 0.800 324 E CB -0.160 29.521 29.700 -0.033 0.000 0.746 324 E HN 0.499 nan 8.360 nan 0.000 0.452 325 A N 1.525 124.339 122.820 -0.010 0.000 1.908 325 A HA -0.180 4.138 4.320 -0.003 0.000 0.218 325 A C 2.371 179.916 177.584 -0.066 0.000 1.181 325 A CA 1.863 53.878 52.037 -0.037 0.000 0.627 325 A CB -0.619 18.366 19.000 -0.024 0.000 0.818 325 A HN 0.307 nan 8.150 nan 0.000 0.445 326 A N -0.786 122.020 122.820 -0.023 0.000 1.873 326 A HA -0.184 4.134 4.320 -0.003 0.000 0.215 326 A C 2.129 179.676 177.584 -0.061 0.000 1.186 326 A CA 1.585 53.614 52.037 -0.013 0.000 0.616 326 A CB -0.587 18.563 19.000 0.251 0.000 0.823 326 A HN 0.643 nan 8.150 nan 0.000 0.442 327 Q N -0.560 119.121 119.800 -0.198 0.000 2.124 327 Q HA -0.179 4.159 4.340 -0.003 0.000 0.202 327 Q C 1.386 177.276 176.000 -0.183 0.000 0.977 327 Q CA 1.403 57.008 55.803 -0.330 0.000 0.850 327 Q CB -0.230 28.170 28.738 -0.563 0.000 0.901 327 Q HN 0.549 nan 8.270 nan 0.000 0.429 328 D N 0.502 120.818 120.400 -0.141 0.000 2.219 328 D HA -0.119 4.519 4.640 -0.003 0.000 0.205 328 D C 1.684 177.938 176.300 -0.076 0.000 0.970 328 D CA 0.578 54.518 54.000 -0.100 0.000 0.851 328 D CB 0.021 40.772 40.800 -0.082 0.000 0.943 328 D HN 0.099 nan 8.370 nan 0.000 0.488 329 L N 0.305 121.478 121.223 -0.083 0.000 2.072 329 L HA 0.005 4.343 4.340 -0.003 0.000 0.205 329 L C 2.007 178.864 176.870 -0.021 0.000 1.079 329 L CA 1.188 55.986 54.840 -0.070 0.000 0.752 329 L CB -0.201 41.751 42.059 -0.179 0.000 0.906 329 L HN -0.032 nan 8.230 nan 0.000 0.436 330 I N -0.766 119.777 120.570 -0.045 0.000 2.252 330 I HA -0.288 3.880 4.170 -0.003 0.000 0.245 330 I C 2.534 178.617 176.117 -0.057 0.000 1.102 330 I CA 1.488 62.765 61.300 -0.039 0.000 1.385 330 I CB -0.407 37.588 38.000 -0.009 0.000 1.064 330 I HN 0.457 nan 8.210 nan 0.000 0.414 331 Q N 0.252 120.016 119.800 -0.060 0.000 2.119 331 Q HA -0.250 4.088 4.340 -0.003 0.000 0.201 331 Q C 2.473 178.420 176.000 -0.088 0.000 0.972 331 Q CA 1.776 57.541 55.803 -0.063 0.000 0.847 331 Q CB -0.143 28.553 28.738 -0.070 0.000 0.903 331 Q HN 0.618 nan 8.270 nan 0.000 0.433 332 c N -0.024 118.525 118.600 -0.085 0.000 2.432 332 c HA 0.128 4.697 4.570 -0.003 0.000 0.282 332 c C 2.591 176.528 174.090 -0.254 0.000 1.388 332 c CA 0.748 56.998 56.329 -0.132 0.000 1.777 332 c CB -1.113 41.358 42.510 -0.066 0.000 1.882 332 c HN 0.655 nan 8.230 nan 0.000 0.520 333 A N 1.566 124.300 122.820 -0.144 0.000 1.855 333 A HA -0.110 4.208 4.320 -0.003 0.000 0.215 333 A C 2.223 179.629 177.584 -0.297 0.000 1.191 333 A CA 1.896 53.831 52.037 -0.169 0.000 0.613 333 A CB -0.735 18.349 19.000 0.140 0.000 0.829 333 A HN 0.781 nan 8.150 nan 0.000 0.442 334 M N -1.363 118.136 119.600 -0.168 0.000 2.349 334 M HA 0.057 4.535 4.480 -0.003 0.000 0.266 334 M C 1.487 177.695 176.300 -0.153 0.000 1.076 334 M CA 1.546 56.784 55.300 -0.102 0.000 1.126 334 M CB -0.440 32.178 32.600 0.029 0.000 1.392 334 M HN -0.023 nan 8.290 nan 0.000 0.440 335 V N 1.565 121.362 119.914 -0.194 0.000 2.720 335 V HA -0.153 3.966 4.120 -0.003 0.000 0.256 335 V C 1.904 177.837 176.094 -0.268 0.000 1.082 335 V CA 1.653 63.842 62.300 -0.184 0.000 1.101 335 V CB -0.808 30.917 31.823 -0.164 0.000 0.693 335 V HN 0.556 nan 8.190 nan 0.000 0.479 336 K N -0.573 119.538 120.400 -0.482 0.000 2.373 336 K HA 0.350 4.668 4.320 -0.003 0.000 0.202 336 K C 1.329 177.621 176.600 -0.513 0.000 1.025 336 K CA 0.591 56.502 56.287 -0.628 0.000 1.115 336 K CB 0.946 32.763 32.500 -1.138 0.000 0.858 336 K HN 0.445 nan 8.250 nan 0.000 0.525 337 G N 1.327 109.946 108.800 -0.303 0.000 2.148 337 G HA2 -0.319 3.639 3.960 -0.003 0.000 0.254 337 G HA3 -0.319 3.639 3.960 -0.003 0.000 0.254 337 G C 0.603 175.552 174.900 0.082 0.000 0.981 337 G CA 0.248 45.303 45.100 -0.075 0.000 0.670 337 G HN 0.509 nan 8.290 nan 0.000 0.528 338 Y N -0.608 119.629 120.300 -0.104 0.000 2.439 338 Y HA 0.348 4.897 4.550 -0.003 0.000 0.292 338 Y C 1.521 177.436 175.900 0.024 0.000 1.130 338 Y CA 0.218 58.273 58.100 -0.074 0.000 1.254 338 Y CB 0.280 38.609 38.460 -0.219 0.000 1.000 338 Y HN 0.213 nan 8.280 nan 0.000 0.554 339 L N 0.738 122.040 121.223 0.131 0.000 2.409 339 L HA 0.248 4.586 4.340 -0.003 0.000 0.272 339 L C 0.128 177.086 176.870 0.147 0.000 0.980 339 L CA -0.993 53.901 54.840 0.089 0.000 0.826 339 L CB 1.985 43.967 42.059 -0.128 0.000 1.268 339 L HN 0.016 nan 8.230 nan 0.000 0.407 340 T N -0.161 114.505 114.554 0.188 0.000 2.898 340 T HA -0.021 4.327 4.350 -0.003 0.000 0.331 340 T C -1.403 173.424 174.700 0.212 0.000 1.085 340 T CA -0.781 61.426 62.100 0.179 0.000 1.129 340 T CB 0.102 69.073 68.868 0.172 0.000 1.054 340 T HN 0.524 nan 8.240 nan 0.000 0.540 341 P HA -0.107 nan 4.420 nan 0.000 0.219 341 P C 0.624 177.999 177.300 0.125 0.000 1.146 341 P CA 1.198 64.368 63.100 0.118 0.000 0.808 341 P CB 0.011 31.753 31.700 0.069 0.000 0.779 342 N N -1.113 117.649 118.700 0.103 0.000 2.480 342 N HA -0.012 4.726 4.740 -0.003 0.000 0.281 342 N C 0.315 175.839 175.510 0.024 0.000 1.381 342 N CA -0.875 52.200 53.050 0.042 0.000 0.903 342 N CB -0.790 37.697 38.487 0.001 0.000 1.274 342 N HN 0.136 nan 8.380 nan 0.000 0.505 343 Y N 0.528 120.902 120.300 0.123 0.000 2.379 343 Y HA 0.349 4.897 4.550 -0.003 0.000 0.354 343 Y C -0.367 175.558 175.900 0.041 0.000 1.269 343 Y CA -0.707 57.421 58.100 0.047 0.000 1.532 343 Y CB 0.358 38.845 38.460 0.045 0.000 1.371 343 Y HN -0.003 nan 8.280 nan 0.000 0.666 344 L N 3.022 124.346 121.223 0.168 0.000 2.372 344 L HA 0.333 4.671 4.340 -0.003 0.000 0.273 344 L C -0.982 176.032 176.870 0.241 0.000 0.989 344 L CA -0.869 53.978 54.840 0.013 0.000 0.841 344 L CB 1.492 43.329 42.059 -0.369 0.000 1.225 344 L HN 0.662 nan 8.230 nan 0.000 0.414 345 L N 5.790 127.239 121.223 0.377 0.000 2.349 345 L HA 0.648 4.986 4.340 -0.003 0.000 0.275 345 L C -0.216 176.792 176.870 0.230 0.000 1.115 345 L CA 0.163 55.264 54.840 0.435 0.000 0.820 345 L CB 1.334 43.760 42.059 0.611 0.000 1.135 345 L HN 0.408 nan 8.230 nan 0.000 0.445 346 V N 1.599 121.675 119.914 0.270 0.000 3.159 346 V HA 0.919 5.037 4.120 -0.003 0.000 0.308 346 V C 0.045 176.350 176.094 0.353 0.000 1.190 346 V CA -0.378 62.011 62.300 0.148 0.000 1.037 346 V CB 1.106 32.989 31.823 0.100 0.000 1.060 346 V HN 0.912 nan 8.190 nan 0.000 0.437 347 G N -0.951 108.101 108.800 0.421 0.000 2.400 347 G HA2 0.397 4.355 3.960 -0.003 0.000 0.301 347 G HA3 0.397 4.355 3.960 -0.003 0.000 0.301 347 G C 0.364 175.449 174.900 0.308 0.000 1.154 347 G CA 0.122 45.503 45.100 0.469 0.000 0.852 347 G HN 1.168 nan 8.290 nan 0.000 0.511 348 H N 1.035 120.188 119.070 0.138 0.000 2.390 348 H HA -0.222 4.332 4.556 -0.004 0.000 0.298 348 H C 2.522 177.854 175.328 0.008 0.000 1.106 348 H CA 1.709 57.794 56.048 0.063 0.000 1.297 348 H CB 0.362 30.168 29.762 0.074 0.000 1.375 348 H HN 0.574 nan 8.280 nan 0.000 0.509 349 S N -0.217 115.480 115.700 -0.005 0.000 2.507 349 S HA -0.100 4.368 4.470 -0.003 0.000 0.235 349 S C 1.336 175.868 174.600 -0.114 0.000 0.988 349 S CA 1.060 59.167 58.200 -0.154 0.000 0.944 349 S CB 0.110 63.153 63.200 -0.262 0.000 0.762 349 S HN 0.437 nan 8.310 nan 0.000 0.526 350 D N 1.616 121.995 120.400 -0.035 0.000 2.317 350 D HA 0.020 4.658 4.640 -0.003 0.000 0.211 350 D C 1.277 177.521 176.300 -0.093 0.000 0.966 350 D CA 1.100 55.074 54.000 -0.045 0.000 0.876 350 D CB 0.399 41.198 40.800 -0.002 0.000 0.927 350 D HN 0.600 nan 8.370 nan 0.000 0.519 351 V N -2.989 116.838 119.914 -0.144 0.000 2.967 351 V HA 0.777 4.895 4.120 -0.003 0.000 0.364 351 V C -0.121 175.900 176.094 -0.122 0.000 1.373 351 V CA -0.569 61.595 62.300 -0.226 0.000 1.193 351 V CB 0.173 31.552 31.823 -0.739 0.000 1.236 351 V HN 0.034 nan 8.190 nan 0.000 0.582 352 A N 0.630 123.388 122.820 -0.103 0.000 2.601 352 A HA 0.845 5.163 4.320 -0.003 0.000 0.291 352 A C -0.581 176.933 177.584 -0.117 0.000 1.075 352 A CA -0.937 51.041 52.037 -0.098 0.000 0.671 352 A CB 1.538 20.442 19.000 -0.160 0.000 1.277 352 A HN 0.288 nan 8.150 nan 0.000 0.417 353 R N 0.947 121.399 120.500 -0.079 0.000 3.710 353 R HA 0.524 4.862 4.340 -0.003 0.000 0.201 353 R C -0.194 176.052 176.300 -0.091 0.000 1.641 353 R CA 1.219 57.279 56.100 -0.066 0.000 1.390 353 R CB -0.954 29.330 30.300 -0.027 0.000 1.341 353 R HN 0.944 nan 8.270 nan 0.000 0.728 354 T N 0.483 114.951 114.554 -0.143 0.000 2.769 354 T HA 0.304 4.652 4.350 -0.003 0.000 0.306 354 T C -0.363 174.252 174.700 -0.143 0.000 1.400 354 T CA -0.664 61.350 62.100 -0.143 0.000 1.007 354 T CB 0.781 69.504 68.868 -0.242 0.000 1.392 354 T HN 0.187 nan 8.240 nan 0.000 0.500 355 L N 1.914 123.085 121.223 -0.086 0.000 2.554 355 L HA 0.430 4.768 4.340 -0.003 0.000 0.225 355 L C 1.518 178.317 176.870 -0.117 0.000 1.104 355 L CA 0.582 55.363 54.840 -0.099 0.000 0.866 355 L CB -0.119 41.910 42.059 -0.050 0.000 1.047 355 L HN 0.658 nan 8.230 nan 0.000 0.468 356 S N 1.482 117.158 115.700 -0.041 0.000 2.559 356 S HA 0.038 4.506 4.470 -0.003 0.000 0.282 356 S C -1.791 172.772 174.600 -0.061 0.000 1.336 356 S CA -0.594 57.595 58.200 -0.018 0.000 1.037 356 S CB 0.387 63.816 63.200 0.381 0.000 0.853 356 S HN 0.103 nan 8.310 nan 0.000 0.523 357 P HA 0.290 nan 4.420 nan 0.000 0.248 357 P C 0.169 176.998 177.300 -0.785 0.000 1.708 357 P CA 0.145 62.984 63.100 -0.434 0.000 1.062 357 P CB -0.697 30.985 31.700 -0.030 0.000 1.562 358 G N 1.308 109.761 108.800 -0.578 0.000 2.785 358 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.686 358 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.686 358 G C 0.301 175.128 174.900 -0.122 0.000 1.155 358 G CA -0.270 44.648 45.100 -0.303 0.000 0.760 358 G HN 0.192 nan 8.290 nan 0.000 0.624 359 Q N 1.217 120.973 119.800 -0.074 0.000 2.050 359 Q HA 0.079 4.417 4.340 -0.003 0.000 0.202 359 Q C 3.046 179.055 176.000 0.015 0.000 0.980 359 Q CA 3.584 59.376 55.803 -0.019 0.000 0.840 359 Q CB -0.554 28.167 28.738 -0.028 0.000 0.898 359 Q HN 1.664 nan 8.270 nan 0.000 0.424 360 A N 0.298 123.112 122.820 -0.010 0.000 1.873 360 A HA -0.207 4.111 4.320 -0.003 0.000 0.218 360 A C 2.143 179.669 177.584 -0.096 0.000 1.193 360 A CA 1.687 53.705 52.037 -0.032 0.000 0.629 360 A CB -1.011 17.987 19.000 -0.002 0.000 0.826 360 A HN 0.508 nan 8.150 nan 0.000 0.447 361 L N -2.255 118.897 121.223 -0.118 0.000 2.217 361 L HA -0.096 4.242 4.340 -0.003 0.000 0.211 361 L C 2.440 179.150 176.870 -0.267 0.000 1.107 361 L CA 1.341 56.028 54.840 -0.255 0.000 0.783 361 L CB -0.271 41.620 42.059 -0.280 0.000 0.919 361 L HN 0.595 nan 8.230 nan 0.000 0.442 362 Y N 0.990 121.130 120.300 -0.267 0.000 2.181 362 Y HA -0.257 4.291 4.550 -0.003 0.000 0.288 362 Y C 2.382 178.088 175.900 -0.324 0.000 1.146 362 Y CA 1.857 59.798 58.100 -0.265 0.000 1.164 362 Y CB -0.169 38.188 38.460 -0.171 0.000 0.982 362 Y HN 0.299 nan 8.280 nan 0.000 0.515 363 N N 0.325 118.884 118.700 -0.235 0.000 2.331 363 N HA -0.133 4.605 4.740 -0.003 0.000 0.180 363 N C 1.940 177.215 175.510 -0.392 0.000 1.019 363 N CA 1.504 54.379 53.050 -0.291 0.000 0.881 363 N CB -0.186 38.231 38.487 -0.117 0.000 0.972 363 N HN 0.446 nan 8.380 nan 0.000 0.435 364 I N 1.885 122.208 120.570 -0.411 0.000 2.133 364 I HA -0.222 3.946 4.170 -0.003 0.000 0.238 364 I C 2.290 177.923 176.117 -0.806 0.000 1.074 364 I CA 1.038 62.082 61.300 -0.426 0.000 1.342 364 I CB -0.324 37.459 38.000 -0.361 0.000 1.053 364 I HN 0.062 nan 8.210 nan 0.000 0.404 365 I N -1.837 117.987 120.570 -1.244 0.000 2.756 365 I HA -0.139 4.029 4.170 -0.003 0.000 0.262 365 I C 2.300 177.628 176.117 -1.315 0.000 1.225 365 I CA 1.010 61.229 61.300 -1.801 0.000 1.472 365 I CB -0.553 36.618 38.000 -1.382 0.000 1.094 365 I HN 0.012 nan 8.210 nan 0.000 0.454 366 S N 1.318 116.273 115.700 -1.241 0.000 2.440 366 S HA -0.152 4.316 4.470 -0.003 0.000 0.238 366 S C 1.983 176.218 174.600 -0.608 0.000 1.010 366 S CA 2.032 59.454 58.200 -1.297 0.000 0.972 366 S CB -0.603 62.099 63.200 -0.829 0.000 0.774 366 S HN 0.817 nan 8.310 nan 0.000 0.501 367 T N -2.605 111.735 114.554 -0.357 0.000 3.037 367 T HA 0.090 4.439 4.350 -0.003 0.000 0.252 367 T C 0.461 175.268 174.700 0.179 0.000 1.073 367 T CA -0.406 61.671 62.100 -0.038 0.000 1.091 367 T CB -0.205 68.679 68.868 0.028 0.000 0.935 367 T HN 0.188 nan 8.240 nan 0.000 0.488 368 W N 3.150 124.388 121.300 -0.105 0.000 2.073 368 W HA 0.384 5.042 4.660 -0.003 0.000 0.358 368 W C -2.484 174.090 176.519 0.092 0.000 1.321 368 W CA -2.328 55.017 57.345 -0.001 0.000 1.317 368 W CB -0.917 28.547 29.460 0.007 0.000 1.226 368 W HN 0.057 nan 8.180 nan 0.000 0.622 369 P HA 0.068 nan 4.420 nan 0.000 0.271 369 P C -0.766 176.833 177.300 0.499 0.000 1.216 369 P CA 0.643 63.963 63.100 0.366 0.000 0.776 369 P CB 0.386 32.297 31.700 0.352 0.000 0.881 370 H N -1.553 117.555 119.070 0.063 0.000 3.109 370 H HA -0.192 4.362 4.556 -0.003 0.000 0.245 370 H C -0.004 175.386 175.328 0.104 0.000 1.187 370 H CA 0.172 56.181 56.048 -0.065 0.000 1.136 370 H CB -2.608 26.852 29.762 -0.503 0.000 1.243 370 H HN 0.316 nan 8.280 nan 0.000 0.328 371 F N 1.737 121.767 119.950 0.133 0.000 2.450 371 F HA 0.291 4.816 4.527 -0.003 0.000 0.339 371 F C 0.836 176.679 175.800 0.073 0.000 1.146 371 F CA -0.126 57.939 58.000 0.108 0.000 1.267 371 F CB 0.626 39.662 39.000 0.060 0.000 1.178 371 F HN 0.013 nan 8.300 nan 0.000 0.585 372 K N 4.546 124.526 120.400 -0.701 0.000 2.300 372 K HA 0.337 4.655 4.320 -0.003 0.000 0.264 372 K C -1.389 175.038 176.600 -0.288 0.000 1.083 372 K CA -0.130 55.923 56.287 -0.390 0.000 0.958 372 K CB -0.048 32.290 32.500 -0.270 0.000 1.318 372 K HN 0.957 nan 8.250 nan 0.000 0.448 373 H N 0.000 118.976 119.070 -0.156 0.000 2.539 373 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 373 H CA 0.000 56.039 56.048 -0.016 0.000 1.023 373 H CB 0.000 29.786 29.762 0.041 0.000 1.292 373 H HN 0.000 nan 8.280 nan 0.000 0.496