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 1kgy_1_B DATA FIRST_RESID 227 DATA SEQUENCE AEETLMDSTT ATAELGWMVH PPSGWEEVSG YDENMNTIRT YQVcNVFESS DATA SEQUENCE QNNWLRTKFI RRRGAHRIHV EMKFSVRDcS SIPSVPGScK ETFNLYYYEA DATA SEQUENCE DFDLATKTFP NWMENPWVKV DTIAADESFS QVDLGGRVMK INTEVRSFGP DATA SEQUENCE VSRNGFYLAF QDYGGcMSLI AVRVFYRKCP R 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 227 A HA 0.000 nan 4.320 nan 0.000 0.244 227 A C 0.000 177.515 177.584 -0.115 0.000 1.274 227 A CA 0.000 51.985 52.037 -0.086 0.000 0.836 227 A CB 0.000 18.961 19.000 -0.065 0.000 0.831 228 E N 2.160 122.251 120.200 -0.182 0.000 2.199 228 E HA 0.638 4.987 4.350 -0.000 0.000 0.269 228 E C -0.488 175.930 176.600 -0.303 0.000 0.899 228 E CA -0.752 55.511 56.400 -0.229 0.000 0.772 228 E CB 2.361 31.906 29.700 -0.258 0.000 1.155 228 E HN 0.616 nan 8.360 nan 0.000 0.408 229 E N 2.322 122.236 120.200 -0.478 0.000 2.191 229 E HA 0.218 4.568 4.350 -0.000 0.000 0.278 229 E C -0.937 175.510 176.600 -0.254 0.000 0.972 229 E CA -0.647 55.480 56.400 -0.455 0.000 0.804 229 E CB 1.467 30.759 29.700 -0.680 0.000 1.110 229 E HN 0.492 nan 8.360 nan 0.000 0.394 230 T N 5.140 119.644 114.554 -0.083 0.000 2.771 230 T HA 0.219 4.569 4.350 -0.000 0.000 0.291 230 T C 1.063 175.827 174.700 0.108 0.000 0.954 230 T CA -0.336 61.812 62.100 0.079 0.000 1.045 230 T CB 0.674 69.578 68.868 0.059 0.000 0.917 230 T HN 0.485 nan 8.240 nan 0.000 0.484 231 L N 2.052 123.388 121.223 0.189 0.000 2.408 231 L HA 0.430 4.770 4.340 -0.000 0.000 0.215 231 L C 0.714 177.659 176.870 0.125 0.000 1.081 231 L CA 0.398 55.336 54.840 0.164 0.000 0.840 231 L CB 0.139 42.328 42.059 0.217 0.000 1.002 231 L HN 0.469 nan 8.230 nan 0.000 0.468 232 M N -1.022 118.679 119.600 0.169 0.000 2.562 232 M HA 0.175 4.655 4.480 -0.000 0.000 0.281 232 M C -1.599 174.827 176.300 0.211 0.000 1.195 232 M CA -0.056 55.349 55.300 0.176 0.000 0.888 232 M CB 2.535 35.245 32.600 0.182 0.000 1.731 232 M HN -0.124 nan 8.290 nan 0.000 0.493 233 D N 0.588 121.109 120.400 0.202 0.000 3.118 233 D HA 0.190 4.830 4.640 -0.000 0.000 0.222 233 D C 0.738 177.159 176.300 0.201 0.000 1.470 233 D CA 2.345 56.458 54.000 0.188 0.000 1.347 233 D CB 0.958 41.833 40.800 0.125 0.000 1.221 233 D HN 0.930 nan 8.370 nan 0.000 0.326 234 S N -1.141 114.657 115.700 0.163 0.000 1.794 234 S HA -0.218 4.252 4.470 -0.000 0.000 0.246 234 S C 1.078 175.698 174.600 0.034 0.000 1.023 234 S CA 1.888 60.157 58.200 0.114 0.000 1.311 234 S CB -2.888 60.393 63.200 0.136 0.000 1.603 234 S HN 0.432 nan 8.310 nan 0.000 0.545 235 T N 0.398 114.980 114.554 0.047 0.000 3.434 235 T HA 0.479 4.829 4.350 -0.000 0.000 0.249 235 T C 1.138 175.844 174.700 0.010 0.000 1.050 235 T CA 0.974 63.083 62.100 0.015 0.000 0.952 235 T CB -0.421 68.463 68.868 0.027 0.000 1.046 235 T HN 1.252 nan 8.240 nan 0.000 0.590 236 T N -3.885 110.680 114.554 0.018 0.000 3.016 236 T HA 0.558 4.908 4.350 -0.000 0.000 0.271 236 T C 2.113 176.818 174.700 0.007 0.000 0.968 236 T CA 0.289 62.398 62.100 0.016 0.000 0.891 236 T CB -0.111 68.777 68.868 0.033 0.000 1.149 236 T HN 0.303 nan 8.240 nan 0.000 0.524 237 A N 3.003 125.822 122.820 -0.002 0.000 1.884 237 A HA -0.063 4.257 4.320 -0.000 0.000 0.219 237 A C 2.371 179.943 177.584 -0.021 0.000 1.197 237 A CA 3.695 55.725 52.037 -0.012 0.000 0.637 237 A CB -1.806 17.168 19.000 -0.043 0.000 0.827 237 A HN 1.616 nan 8.150 nan 0.000 0.450 238 T N -5.923 108.607 114.554 -0.040 0.000 8.413 238 T HA -0.054 4.296 4.350 -0.000 0.000 0.334 238 T C 0.375 175.048 174.700 -0.044 0.000 1.928 238 T CA 2.034 64.108 62.100 -0.042 0.000 2.815 238 T CB -2.295 66.559 68.868 -0.024 0.000 2.611 238 T HN 2.399 nan 8.240 nan 0.000 1.239 239 A N -0.217 122.576 122.820 -0.045 0.000 2.581 239 A HA 0.641 4.961 4.320 -0.000 0.000 0.290 239 A C -0.757 176.796 177.584 -0.052 0.000 1.119 239 A CA -0.621 51.391 52.037 -0.041 0.000 0.670 239 A CB 0.776 19.767 19.000 -0.015 0.000 1.280 239 A HN 0.381 nan 8.150 nan 0.000 0.425 240 E N 0.630 120.805 120.200 -0.042 0.000 2.829 240 E HA -0.053 4.297 4.350 -0.000 0.000 0.264 240 E C 0.489 177.076 176.600 -0.020 0.000 0.922 240 E CA 0.277 56.653 56.400 -0.041 0.000 0.960 240 E CB 0.279 29.979 29.700 -0.001 0.000 0.918 240 E HN 0.552 nan 8.360 nan 0.000 0.497 241 L N 1.483 122.667 121.223 -0.066 0.000 2.179 241 L HA -0.025 4.315 4.340 -0.000 0.000 0.208 241 L C 1.490 178.446 176.870 0.144 0.000 1.096 241 L CA 0.971 55.769 54.840 -0.071 0.000 0.779 241 L CB -0.184 41.612 42.059 -0.439 0.000 0.922 241 L HN 0.904 nan 8.230 nan 0.000 0.443 242 G N -1.349 107.578 108.800 0.211 0.000 2.149 242 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.235 242 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.235 242 G C -0.385 174.831 174.900 0.527 0.000 1.018 242 G CA -0.438 44.857 45.100 0.325 0.000 0.728 242 G HN 0.105 nan 8.290 nan 0.000 0.508 243 W N -0.553 120.891 121.300 0.239 0.000 2.313 243 W HA 0.772 5.432 4.660 0.000 0.000 0.328 243 W C 0.532 177.148 176.519 0.162 0.000 1.197 243 W CA -1.804 55.619 57.345 0.130 0.000 1.235 243 W CB 0.650 30.004 29.460 -0.176 0.000 1.158 243 W HN 0.170 nan 8.180 nan 0.000 0.578 244 M N 2.984 122.821 119.600 0.394 0.000 2.162 244 M HA 0.327 4.807 4.480 -0.000 0.000 0.356 244 M C -1.089 175.397 176.300 0.310 0.000 1.303 244 M CA -0.083 55.437 55.300 0.365 0.000 1.116 244 M CB 0.487 33.355 32.600 0.447 0.000 1.632 244 M HN 0.087 nan 8.290 nan 0.000 0.469 245 V N 7.003 127.050 119.914 0.222 0.000 2.275 245 V HA 0.154 4.274 4.120 -0.000 0.000 0.272 245 V C 0.815 176.875 176.094 -0.057 0.000 1.028 245 V CA -0.505 61.876 62.300 0.136 0.000 0.810 245 V CB -0.050 31.914 31.823 0.235 0.000 1.043 245 V HN 1.047 nan 8.190 nan 0.000 0.453 246 H N 7.108 125.830 119.070 -0.580 0.000 2.371 246 H HA -0.093 4.463 4.556 -0.000 0.000 0.292 246 H C -1.603 173.460 175.328 -0.442 0.000 1.066 246 H CA 1.896 57.326 56.048 -1.030 0.000 1.153 246 H CB -0.654 27.755 29.762 -2.256 0.000 1.375 246 H HN 0.421 nan 8.280 nan 0.000 0.558 247 P HA 0.068 nan 4.420 nan 0.000 0.275 247 P C -2.268 174.952 177.300 -0.133 0.000 1.276 247 P CA -0.758 62.121 63.100 -0.369 0.000 0.782 247 P CB 1.280 32.879 31.700 -0.169 0.000 0.851 248 P HA -0.171 nan 4.420 nan 0.000 0.220 248 P C 1.196 178.497 177.300 0.003 0.000 1.148 248 P CA 1.361 64.447 63.100 -0.023 0.000 0.803 248 P CB -0.118 31.562 31.700 -0.033 0.000 0.782 249 S N -2.038 113.646 115.700 -0.027 0.000 2.555 249 S HA 0.096 4.566 4.470 -0.000 0.000 0.230 249 S C 1.529 176.127 174.600 -0.003 0.000 0.978 249 S CA 0.610 58.800 58.200 -0.016 0.000 0.934 249 S CB -1.107 62.074 63.200 -0.032 0.000 0.766 249 S HN 0.157 nan 8.310 nan 0.000 0.533 250 G N 0.711 109.527 108.800 0.026 0.000 3.380 250 G HA2 0.402 4.362 3.960 -0.000 0.000 0.188 250 G HA3 0.402 4.362 3.960 -0.000 0.000 0.188 250 G C -0.501 174.442 174.900 0.072 0.000 1.892 250 G CA -1.031 44.082 45.100 0.022 0.000 0.912 250 G HN 0.490 nan 8.290 nan 0.000 0.609 251 W N 1.953 123.296 121.300 0.071 0.000 2.209 251 W HA 0.414 5.074 4.660 -0.000 0.000 0.344 251 W C 0.735 177.348 176.519 0.156 0.000 1.285 251 W CA 0.232 57.657 57.345 0.133 0.000 1.267 251 W CB 0.214 29.799 29.460 0.208 0.000 1.167 251 W HN 0.549 nan 8.180 nan 0.000 0.574 252 E N 0.533 120.963 120.200 0.384 0.000 2.356 252 E HA 0.317 4.667 4.350 -0.000 0.000 0.275 252 E C -1.408 175.162 176.600 -0.049 0.000 0.904 252 E CA -1.153 55.349 56.400 0.171 0.000 0.757 252 E CB 1.733 31.476 29.700 0.070 0.000 1.232 252 E HN 0.491 nan 8.360 nan 0.000 0.442 253 E N 2.207 122.205 120.200 -0.336 0.000 2.289 253 E HA 0.363 4.713 4.350 -0.000 0.000 0.278 253 E C -1.220 175.168 176.600 -0.354 0.000 1.032 253 E CA -0.614 55.343 56.400 -0.738 0.000 0.854 253 E CB 1.201 30.398 29.700 -0.838 0.000 1.046 253 E HN 0.376 nan 8.360 nan 0.000 0.409 254 V N 3.209 122.933 119.914 -0.317 0.000 2.932 254 V HA 0.212 4.332 4.120 -0.000 0.000 0.307 254 V C -0.453 175.528 176.094 -0.188 0.000 1.147 254 V CA -0.994 61.196 62.300 -0.184 0.000 0.951 254 V CB 2.284 34.047 31.823 -0.100 0.000 1.031 254 V HN 0.719 nan 8.190 nan 0.000 0.426 255 S N 1.779 117.377 115.700 -0.171 0.000 2.580 255 S HA 0.782 5.252 4.470 -0.000 0.000 0.274 255 S C 0.429 174.893 174.600 -0.227 0.000 1.329 255 S CA 0.271 58.346 58.200 -0.209 0.000 1.036 255 S CB 1.455 64.526 63.200 -0.215 0.000 0.919 255 S HN 1.213 nan 8.310 nan 0.000 0.515 256 G N 0.649 109.263 108.800 -0.309 0.000 2.870 256 G HA2 0.663 4.623 3.960 -0.000 0.000 0.299 256 G HA3 0.663 4.623 3.960 -0.000 0.000 0.299 256 G C -2.096 172.465 174.900 -0.564 0.000 1.324 256 G CA -0.597 44.318 45.100 -0.309 0.000 0.808 256 G HN 0.534 nan 8.290 nan 0.000 0.535 257 Y N 0.106 120.377 120.300 -0.048 0.000 2.549 257 Y HA 0.545 5.095 4.550 -0.000 0.000 0.339 257 Y C 0.224 176.100 175.900 -0.040 0.000 1.053 257 Y CA -0.822 57.253 58.100 -0.042 0.000 1.105 257 Y CB 1.922 40.356 38.460 -0.044 0.000 1.258 257 Y HN 0.706 nan 8.280 nan 0.000 0.478 258 D N -0.614 119.851 120.400 0.107 0.000 2.567 258 D HA 0.191 4.831 4.640 -0.000 0.000 0.275 258 D C 0.413 176.745 176.300 0.055 0.000 1.195 258 D CA -0.460 53.573 54.000 0.054 0.000 1.087 258 D CB 0.335 41.152 40.800 0.028 0.000 1.165 258 D HN 0.483 nan 8.370 nan 0.000 0.609 259 E N -0.689 119.527 120.200 0.027 0.000 2.130 259 E HA -0.121 4.229 4.350 -0.000 0.000 0.196 259 E C 0.703 177.313 176.600 0.016 0.000 0.998 259 E CA 1.272 57.680 56.400 0.013 0.000 0.806 259 E CB -0.287 29.417 29.700 0.005 0.000 0.738 259 E HN 0.358 nan 8.360 nan 0.000 0.459 260 N N 0.418 119.134 118.700 0.027 0.000 2.327 260 N HA 0.069 4.809 4.740 -0.000 0.000 0.231 260 N C -0.215 175.325 175.510 0.049 0.000 1.130 260 N CA 0.063 53.129 53.050 0.026 0.000 0.845 260 N CB 0.630 39.128 38.487 0.019 0.000 1.073 260 N HN 0.033 nan 8.380 nan 0.000 0.496 261 M N -0.574 119.078 119.600 0.087 0.000 2.682 261 M HA -0.203 4.277 4.480 -0.000 0.000 0.196 261 M C -0.842 175.591 176.300 0.222 0.000 0.542 261 M CA 0.607 56.015 55.300 0.180 0.000 0.593 261 M CB -2.340 30.291 32.600 0.053 0.000 2.183 261 M HN 0.141 nan 8.290 nan 0.000 0.663 262 N N 1.571 120.346 118.700 0.125 0.000 2.420 262 N HA 0.222 4.962 4.740 -0.000 0.000 0.249 262 N C -0.076 175.425 175.510 -0.016 0.000 1.033 262 N CA 0.049 53.131 53.050 0.054 0.000 0.944 262 N CB 0.852 39.352 38.487 0.022 0.000 1.113 262 N HN 0.174 nan 8.380 nan 0.000 0.502 263 T N 3.420 117.922 114.554 -0.087 0.000 2.849 263 T HA 0.077 4.427 4.350 -0.000 0.000 0.289 263 T C 0.850 175.433 174.700 -0.195 0.000 1.010 263 T CA 0.486 62.423 62.100 -0.272 0.000 1.161 263 T CB -0.321 68.406 68.868 -0.235 0.000 0.989 263 T HN 0.438 nan 8.240 nan 0.000 0.523 264 I N -0.040 120.389 120.570 -0.235 0.000 3.074 264 I HA 0.722 4.892 4.170 -0.000 0.000 0.310 264 I C -0.589 175.419 176.117 -0.183 0.000 1.153 264 I CA -1.704 59.501 61.300 -0.159 0.000 0.993 264 I CB 1.939 39.877 38.000 -0.103 0.000 1.237 264 I HN 0.162 nan 8.210 nan 0.000 0.443 265 R N 2.500 122.899 120.500 -0.167 0.000 2.297 265 R HA 0.579 4.919 4.340 -0.000 0.000 0.308 265 R C -0.406 175.764 176.300 -0.215 0.000 1.029 265 R CA -0.326 55.645 56.100 -0.215 0.000 0.929 265 R CB 1.155 31.315 30.300 -0.234 0.000 1.046 265 R HN 0.945 nan 8.270 nan 0.000 0.461 266 T N -0.919 113.493 114.554 -0.238 0.000 2.883 266 T HA 0.559 4.909 4.350 -0.000 0.000 0.301 266 T C -0.964 173.619 174.700 -0.195 0.000 1.158 266 T CA -0.725 61.285 62.100 -0.150 0.000 1.007 266 T CB 1.260 70.091 68.868 -0.062 0.000 1.186 266 T HN 0.366 nan 8.240 nan 0.000 0.499 267 Y N 1.325 121.584 120.300 -0.068 0.000 2.377 267 Y HA 0.590 5.140 4.550 0.000 0.000 0.339 267 Y C 0.457 176.579 175.900 0.370 0.000 1.011 267 Y CA -0.484 57.679 58.100 0.104 0.000 1.093 267 Y CB 2.068 40.523 38.460 -0.008 0.000 1.201 267 Y HN 0.885 nan 8.280 nan 0.000 0.455 268 Q N 1.217 121.332 119.800 0.525 0.000 2.456 268 Q HA 0.893 5.233 4.340 -0.000 0.000 0.283 268 Q C -1.983 173.967 176.000 -0.084 0.000 1.084 268 Q CA -1.359 54.587 55.803 0.239 0.000 0.801 268 Q CB 2.829 31.624 28.738 0.095 0.000 1.434 268 Q HN 0.424 nan 8.270 nan 0.000 0.419 269 V N -2.223 117.400 119.914 -0.486 0.000 2.777 269 V HA 0.672 4.792 4.120 -0.000 0.000 0.306 269 V C -0.948 174.939 176.094 -0.345 0.000 1.112 269 V CA -0.815 61.126 62.300 -0.598 0.000 0.917 269 V CB 1.433 32.507 31.823 -1.248 0.000 1.018 269 V HN 1.039 nan 8.190 nan 0.000 0.426 270 c N 3.918 122.404 118.600 -0.190 0.000 3.319 270 c HA 0.475 5.045 4.570 -0.000 0.000 0.200 270 c C 0.277 174.375 174.090 0.013 0.000 1.332 270 c CA -0.256 56.023 56.329 -0.082 0.000 1.170 270 c CB -1.168 41.332 42.510 -0.016 0.000 1.855 270 c HN 0.980 nan 8.230 nan 0.000 0.593 271 N N 0.846 119.536 118.700 -0.017 0.000 2.575 271 N HA 0.081 4.821 4.740 -0.000 0.000 0.275 271 N C 1.668 177.235 175.510 0.094 0.000 1.202 271 N CA 0.238 53.332 53.050 0.072 0.000 0.945 271 N CB 0.732 39.224 38.487 0.009 0.000 1.247 271 N HN 0.655 nan 8.380 nan 0.000 0.510 272 V N -2.536 117.402 119.914 0.041 0.000 2.688 272 V HA -0.227 3.893 4.120 -0.000 0.000 0.256 272 V C 1.401 177.409 176.094 -0.144 0.000 1.084 272 V CA 1.493 63.723 62.300 -0.117 0.000 1.103 272 V CB -0.908 30.744 31.823 -0.286 0.000 0.688 272 V HN 0.076 nan 8.190 nan 0.000 0.480 273 F N 0.935 120.868 119.950 -0.027 0.000 2.094 273 F HA 0.199 4.726 4.527 0.000 0.000 0.291 273 F C 1.752 177.544 175.800 -0.013 0.000 1.109 273 F CA 0.890 58.879 58.000 -0.019 0.000 1.221 273 F CB -0.757 38.231 39.000 -0.020 0.000 1.014 273 F HN 0.158 nan 8.300 nan 0.000 0.473 274 E N 0.800 121.133 120.200 0.223 0.000 2.455 274 E HA 0.101 4.451 4.350 -0.000 0.000 0.259 274 E C -0.148 176.497 176.600 0.074 0.000 1.245 274 E CA 0.245 56.711 56.400 0.110 0.000 1.013 274 E CB 0.548 30.292 29.700 0.075 0.000 0.978 274 E HN 0.259 nan 8.360 nan 0.000 0.479 275 S N -0.249 115.484 115.700 0.054 0.000 2.677 275 S HA 0.397 4.867 4.470 -0.000 0.000 0.304 275 S C -0.611 174.017 174.600 0.047 0.000 1.108 275 S CA -0.129 58.098 58.200 0.045 0.000 0.944 275 S CB 1.562 64.784 63.200 0.037 0.000 1.127 275 S HN 1.046 nan 8.310 nan 0.000 0.511 276 S N -0.579 115.152 115.700 0.051 0.000 3.697 276 S HA -0.159 4.311 4.470 -0.000 0.000 0.388 276 S C -0.474 174.172 174.600 0.077 0.000 0.941 276 S CA 0.237 58.473 58.200 0.060 0.000 1.247 276 S CB -2.140 61.089 63.200 0.049 0.000 0.904 276 S HN 0.810 nan 8.310 nan 0.000 0.518 277 Q N 1.591 121.447 119.800 0.092 0.000 2.274 277 Q HA 0.501 4.841 4.340 -0.000 0.000 0.256 277 Q C 0.261 176.365 176.000 0.174 0.000 0.927 277 Q CA 0.051 55.916 55.803 0.104 0.000 0.939 277 Q CB 1.240 30.020 28.738 0.071 0.000 1.201 277 Q HN 0.821 nan 8.270 nan 0.000 0.426 278 N N 3.276 122.092 118.700 0.193 0.000 2.751 278 N HA 0.125 4.865 4.740 -0.000 0.000 0.238 278 N C -1.367 174.359 175.510 0.361 0.000 1.351 278 N CA -0.171 53.062 53.050 0.305 0.000 0.751 278 N CB 0.466 39.151 38.487 0.331 0.000 1.342 278 N HN 0.366 nan 8.380 nan 0.000 0.540 279 N N 1.850 120.721 118.700 0.285 0.000 2.421 279 N HA 0.279 5.019 4.740 -0.000 0.000 0.285 279 N C -1.244 174.557 175.510 0.486 0.000 1.027 279 N CA 0.020 53.279 53.050 0.349 0.000 0.918 279 N CB 0.972 39.553 38.487 0.155 0.000 1.152 279 N HN 0.339 nan 8.380 nan 0.000 0.485 280 W N 1.462 122.904 121.300 0.238 0.000 2.606 280 W HA 0.525 5.185 4.660 -0.000 0.000 0.332 280 W C -0.326 176.211 176.519 0.030 0.000 1.052 280 W CA -0.705 56.738 57.345 0.163 0.000 1.223 280 W CB 1.007 30.564 29.460 0.163 0.000 1.383 280 W HN 0.219 nan 8.180 nan 0.000 0.524 281 L N 4.388 125.636 121.223 0.043 0.000 2.372 281 L HA 0.536 4.876 4.340 -0.000 0.000 0.274 281 L C -0.642 176.255 176.870 0.046 0.000 0.988 281 L CA -1.147 53.579 54.840 -0.191 0.000 0.833 281 L CB 1.167 42.650 42.059 -0.960 0.000 1.236 281 L HN 0.450 nan 8.230 nan 0.000 0.410 282 R N 3.010 123.622 120.500 0.186 0.000 2.387 282 R HA 0.562 4.902 4.340 -0.000 0.000 0.314 282 R C -0.311 175.947 176.300 -0.070 0.000 0.958 282 R CA -0.074 56.113 56.100 0.145 0.000 0.846 282 R CB 1.283 31.770 30.300 0.312 0.000 1.147 282 R HN 0.865 nan 8.270 nan 0.000 0.447 283 T N 1.008 115.343 114.554 -0.364 0.000 2.698 283 T HA 0.223 4.573 4.350 -0.000 0.000 0.295 283 T C 0.566 175.088 174.700 -0.296 0.000 1.007 283 T CA -0.598 60.850 62.100 -1.086 0.000 0.980 283 T CB 0.771 69.046 68.868 -0.988 0.000 1.036 283 T HN 0.376 nan 8.240 nan 0.000 0.526 284 K N -0.478 119.760 120.400 -0.271 0.000 2.386 284 K HA 0.312 4.632 4.320 -0.000 0.000 0.249 284 K C -0.134 176.454 176.600 -0.020 0.000 1.055 284 K CA -0.477 55.873 56.287 0.105 0.000 0.930 284 K CB 0.022 32.645 32.500 0.205 0.000 1.230 284 K HN 0.637 nan 8.250 nan 0.000 0.507 285 F N 1.023 120.811 119.950 -0.270 0.000 2.412 285 F HA 0.291 4.818 4.527 -0.000 0.000 0.348 285 F C 0.028 175.570 175.800 -0.429 0.000 1.102 285 F CA -0.420 57.217 58.000 -0.605 0.000 1.196 285 F CB 0.385 39.114 39.000 -0.451 0.000 1.144 285 F HN 0.175 nan 8.300 nan 0.000 0.541 286 I N 6.758 126.699 120.570 -1.048 0.000 2.411 286 I HA 0.352 4.522 4.170 -0.000 0.000 0.284 286 I C -0.402 175.018 176.117 -1.161 0.000 1.012 286 I CA -0.836 59.913 61.300 -0.919 0.000 1.119 286 I CB 1.469 38.843 38.000 -1.044 0.000 1.261 286 I HN 0.475 nan 8.210 nan 0.000 0.448 287 R N 4.488 124.644 120.500 -0.572 0.000 2.489 287 R HA 0.160 4.500 4.340 -0.000 0.000 0.287 287 R C 1.270 177.409 176.300 -0.268 0.000 1.053 287 R CA -0.296 55.584 56.100 -0.366 0.000 1.036 287 R CB 0.908 31.158 30.300 -0.083 0.000 0.966 287 R HN 0.573 nan 8.270 nan 0.000 0.432 288 R N 2.391 122.785 120.500 -0.177 0.000 2.152 288 R HA -0.126 4.214 4.340 -0.000 0.000 0.232 288 R C 0.064 176.321 176.300 -0.073 0.000 1.117 288 R CA 0.993 57.079 56.100 -0.023 0.000 0.981 288 R CB 0.077 30.378 30.300 0.003 0.000 0.870 288 R HN 0.572 nan 8.270 nan 0.000 0.451 289 R N -0.875 119.592 120.500 -0.056 0.000 3.266 289 R HA -0.206 4.134 4.340 -0.000 0.000 0.245 289 R C 0.618 176.849 176.300 -0.115 0.000 0.941 289 R CA 0.404 56.486 56.100 -0.029 0.000 0.638 289 R CB -2.055 28.288 30.300 0.071 0.000 1.019 289 R HN 0.734 nan 8.270 nan 0.000 0.462 290 G N -2.164 106.516 108.800 -0.200 0.000 2.179 290 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.260 290 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.260 290 G C 0.272 174.782 174.900 -0.651 0.000 0.977 290 G CA 0.230 45.138 45.100 -0.319 0.000 0.641 290 G HN 0.854 nan 8.290 nan 0.000 0.533 291 A N -0.983 121.363 122.820 -0.790 0.000 2.304 291 A HA 0.789 5.109 4.320 -0.000 0.000 0.271 291 A C 0.671 177.950 177.584 -0.508 0.000 1.091 291 A CA 0.890 52.312 52.037 -1.025 0.000 0.812 291 A CB 0.493 18.895 19.000 -0.996 0.000 1.056 291 A HN 0.567 nan 8.150 nan 0.000 0.489 292 H N -0.131 118.752 119.070 -0.311 0.000 2.274 292 H HA 0.246 4.802 4.556 0.000 0.000 0.271 292 H C 0.782 175.965 175.328 -0.241 0.000 0.945 292 H CA -0.133 55.791 56.048 -0.207 0.000 1.200 292 H CB 0.403 30.082 29.762 -0.139 0.000 1.456 292 H HN 0.573 nan 8.280 nan 0.000 0.536 293 R N 1.621 122.071 120.500 -0.084 0.000 2.295 293 R HA 0.304 4.644 4.340 -0.000 0.000 0.324 293 R C -1.421 174.678 176.300 -0.335 0.000 0.968 293 R CA -0.650 55.294 56.100 -0.260 0.000 0.837 293 R CB 0.564 30.755 30.300 -0.181 0.000 1.133 293 R HN 0.044 nan 8.270 nan 0.000 0.450 294 I N 3.437 123.563 120.570 -0.739 0.000 2.499 294 I HA 0.242 4.412 4.170 -0.000 0.000 0.296 294 I C -0.333 175.260 176.117 -0.874 0.000 0.992 294 I CA -0.374 60.463 61.300 -0.771 0.000 1.297 294 I CB 1.329 38.538 38.000 -1.317 0.000 1.410 294 I HN 0.555 nan 8.210 nan 0.000 0.507 295 H N 3.486 122.129 119.070 -0.712 0.000 2.547 295 H HA 0.639 5.195 4.556 -0.000 0.000 0.342 295 H C -1.072 173.879 175.328 -0.629 0.000 1.048 295 H CA -0.771 54.819 56.048 -0.763 0.000 1.204 295 H CB 1.565 30.613 29.762 -1.190 0.000 1.493 295 H HN 0.212 nan 8.280 nan 0.000 0.511 296 V N 2.761 122.574 119.914 -0.169 0.000 2.357 296 V HA 0.214 4.334 4.120 -0.000 0.000 0.284 296 V C 0.160 176.356 176.094 0.170 0.000 1.018 296 V CA -0.769 61.566 62.300 0.058 0.000 0.841 296 V CB 1.314 33.243 31.823 0.177 0.000 0.991 296 V HN 0.767 nan 8.190 nan 0.000 0.437 297 E N 6.738 127.105 120.200 0.278 0.000 2.113 297 E HA 0.627 4.977 4.350 -0.000 0.000 0.273 297 E C -0.905 175.901 176.600 0.343 0.000 0.924 297 E CA -0.618 55.988 56.400 0.344 0.000 0.764 297 E CB 1.169 31.135 29.700 0.443 0.000 1.104 297 E HN 0.792 nan 8.360 nan 0.000 0.406 298 M N 2.786 122.607 119.600 0.368 0.000 2.395 298 M HA 0.530 5.010 4.480 -0.000 0.000 0.307 298 M C -1.054 175.520 176.300 0.457 0.000 1.091 298 M CA -0.958 54.586 55.300 0.407 0.000 0.919 298 M CB 2.276 35.169 32.600 0.489 0.000 1.662 298 M HN 0.036 nan 8.290 nan 0.000 0.440 299 K N 3.515 124.132 120.400 0.362 0.000 2.244 299 K HA 0.800 5.120 4.320 -0.000 0.000 0.260 299 K C -1.436 175.371 176.600 0.345 0.000 0.951 299 K CA -0.401 56.049 56.287 0.272 0.000 0.826 299 K CB 1.798 34.379 32.500 0.135 0.000 1.108 299 K HN 0.730 nan 8.250 nan 0.000 0.433 300 F N -1.371 118.659 119.950 0.134 0.000 2.715 300 F HA 0.605 5.132 4.527 -0.000 0.000 0.318 300 F C -0.947 174.940 175.800 0.146 0.000 1.141 300 F CA -1.140 56.933 58.000 0.122 0.000 0.950 300 F CB 1.439 40.514 39.000 0.125 0.000 1.374 300 F HN 0.337 nan 8.300 nan 0.000 0.477 301 S N 0.650 116.519 115.700 0.281 0.000 2.614 301 S HA 0.743 5.213 4.470 -0.000 0.000 0.288 301 S C -1.580 173.297 174.600 0.462 0.000 1.137 301 S CA -0.670 57.706 58.200 0.292 0.000 0.992 301 S CB 1.196 64.511 63.200 0.192 0.000 1.026 301 S HN 0.768 nan 8.310 nan 0.000 0.486 302 V N 4.089 124.233 119.914 0.384 0.000 2.370 302 V HA 0.501 4.621 4.120 -0.000 0.000 0.279 302 V C 0.507 176.513 176.094 -0.147 0.000 1.029 302 V CA -0.799 61.617 62.300 0.194 0.000 0.870 302 V CB 1.100 33.038 31.823 0.192 0.000 0.984 302 V HN 0.827 nan 8.190 nan 0.000 0.451 303 R N 2.623 122.932 120.500 -0.318 0.000 2.442 303 R HA 0.118 4.458 4.340 -0.000 0.000 0.291 303 R C -0.145 175.899 176.300 -0.427 0.000 1.069 303 R CA -0.343 55.325 56.100 -0.720 0.000 1.022 303 R CB 0.543 30.611 30.300 -0.388 0.000 0.976 303 R HN 0.781 nan 8.270 nan 0.000 0.443 304 D N 2.204 122.332 120.400 -0.454 0.000 2.382 304 D HA -0.047 4.593 4.640 -0.000 0.000 0.259 304 D C 0.823 177.012 176.300 -0.185 0.000 1.224 304 D CA -0.087 53.770 54.000 -0.238 0.000 0.894 304 D CB 0.539 41.227 40.800 -0.186 0.000 1.127 304 D HN 0.410 nan 8.370 nan 0.000 0.487 305 c N 2.608 121.122 118.600 -0.145 0.000 2.396 305 c HA -0.180 4.390 4.570 -0.000 0.000 0.279 305 c C 2.718 176.730 174.090 -0.131 0.000 1.229 305 c CA 0.998 57.242 56.329 -0.141 0.000 1.801 305 c CB -1.027 41.414 42.510 -0.116 0.000 2.050 305 c HN 0.673 nan 8.230 nan 0.000 0.491 306 S N 1.513 117.150 115.700 -0.104 0.000 2.356 306 S HA -0.180 4.290 4.470 -0.000 0.000 0.223 306 S C 2.115 176.672 174.600 -0.072 0.000 1.032 306 S CA 1.782 59.934 58.200 -0.079 0.000 1.005 306 S CB -0.577 62.587 63.200 -0.061 0.000 0.867 306 S HN 0.893 nan 8.310 nan 0.000 0.449 307 S N 1.912 117.563 115.700 -0.082 0.000 2.359 307 S HA -0.123 4.347 4.470 -0.000 0.000 0.223 307 S C 0.753 175.329 174.600 -0.040 0.000 1.039 307 S CA 0.600 58.765 58.200 -0.059 0.000 1.042 307 S CB -1.001 62.152 63.200 -0.078 0.000 0.915 307 S HN 0.283 nan 8.310 nan 0.000 0.439 308 I N 4.229 124.763 120.570 -0.060 0.000 2.775 308 I HA 0.171 4.341 4.170 -0.000 0.000 0.290 308 I C -1.235 174.872 176.117 -0.016 0.000 1.203 308 I CA -1.678 59.610 61.300 -0.020 0.000 1.433 308 I CB -0.276 37.682 38.000 -0.070 0.000 1.354 308 I HN 0.096 nan 8.210 nan 0.000 0.579 309 P HA -0.097 nan 4.420 nan 0.000 0.207 309 P C -0.181 177.143 177.300 0.040 0.000 0.938 309 P CA 0.988 64.126 63.100 0.065 0.000 0.948 309 P CB 0.082 31.851 31.700 0.115 0.000 0.643 310 S N -0.211 115.576 115.700 0.146 0.000 2.466 310 S HA 0.278 4.748 4.470 -0.000 0.000 0.286 310 S C -0.062 174.413 174.600 -0.209 0.000 1.221 310 S CA -0.174 58.085 58.200 0.098 0.000 1.091 310 S CB -0.728 62.660 63.200 0.314 0.000 0.956 310 S HN 0.147 nan 8.310 nan 0.000 0.501 311 V N 2.365 122.158 119.914 -0.201 0.000 2.629 311 V HA 0.423 4.543 4.120 -0.000 0.000 0.263 311 V C -1.943 174.049 176.094 -0.170 0.000 0.959 311 V CA -1.905 60.211 62.300 -0.307 0.000 0.869 311 V CB 0.224 31.875 31.823 -0.286 0.000 1.060 311 V HN 0.635 nan 8.190 nan 0.000 0.474 312 P HA 0.139 nan 4.420 nan 0.000 0.272 312 P C 0.840 178.099 177.300 -0.068 0.000 1.243 312 P CA 0.417 63.474 63.100 -0.071 0.000 0.803 312 P CB 0.612 32.287 31.700 -0.043 0.000 0.974 313 G N 0.121 108.896 108.800 -0.041 0.000 2.687 313 G HA2 0.328 4.288 3.960 -0.000 0.000 0.288 313 G HA3 0.328 4.288 3.960 -0.000 0.000 0.288 313 G C 0.448 175.330 174.900 -0.030 0.000 0.713 313 G CA 0.487 45.568 45.100 -0.033 0.000 2.023 313 G HN 0.799 nan 8.290 nan 0.000 0.529 314 S N -0.529 115.146 115.700 -0.041 0.000 4.063 314 S HA 0.314 4.784 4.470 -0.000 0.000 0.275 314 S C 0.196 174.771 174.600 -0.041 0.000 1.029 314 S CA 0.133 58.316 58.200 -0.029 0.000 1.325 314 S CB 0.412 63.601 63.200 -0.019 0.000 1.800 314 S HN 2.057 nan 8.310 nan 0.000 0.406 315 c N 2.563 121.139 118.600 -0.039 0.000 2.624 315 c HA 0.069 4.639 4.570 -0.000 0.000 0.284 315 c C -0.161 173.919 174.090 -0.017 0.000 0.867 315 c CA 0.207 56.504 56.329 -0.053 0.000 2.787 315 c CB -2.555 39.891 42.510 -0.108 0.000 1.614 315 c HN 0.994 nan 8.230 nan 0.000 0.398 316 K N 3.615 124.027 120.400 0.021 0.000 2.180 316 K HA 0.454 4.774 4.320 -0.000 0.000 0.251 316 K C 1.121 177.748 176.600 0.045 0.000 1.014 316 K CA 0.350 56.674 56.287 0.062 0.000 0.913 316 K CB 0.398 32.992 32.500 0.156 0.000 1.008 316 K HN 0.692 nan 8.250 nan 0.000 0.490 317 E N 0.473 120.719 120.200 0.077 0.000 2.995 317 E HA 0.108 4.458 4.350 -0.000 0.000 0.203 317 E C -0.640 176.032 176.600 0.121 0.000 0.980 317 E CA -0.116 56.342 56.400 0.097 0.000 1.172 317 E CB 0.631 30.382 29.700 0.086 0.000 1.088 317 E HN 0.756 nan 8.360 nan 0.000 0.463 318 T N -1.391 113.222 114.554 0.098 0.000 2.864 318 T HA 0.747 5.097 4.350 -0.000 0.000 0.299 318 T C -0.686 173.984 174.700 -0.051 0.000 1.166 318 T CA -0.953 61.175 62.100 0.046 0.000 1.007 318 T CB 1.714 70.651 68.868 0.115 0.000 1.219 318 T HN 0.114 nan 8.240 nan 0.000 0.506 319 F N -1.048 118.793 119.950 -0.182 0.000 2.665 319 F HA 0.701 5.228 4.527 0.000 0.000 0.308 319 F C -1.356 174.370 175.800 -0.123 0.000 1.112 319 F CA -1.243 56.579 58.000 -0.297 0.000 0.972 319 F CB 0.804 39.668 39.000 -0.227 0.000 1.295 319 F HN 0.703 nan 8.300 nan 0.000 0.440 320 N N 1.325 120.059 118.700 0.056 0.000 2.508 320 N HA 0.645 5.385 4.740 -0.000 0.000 0.285 320 N C -1.818 173.576 175.510 -0.193 0.000 1.144 320 N CA -0.884 52.064 53.050 -0.170 0.000 0.978 320 N CB 1.739 40.088 38.487 -0.230 0.000 1.180 320 N HN 0.695 nan 8.380 nan 0.000 0.484 321 L N 2.836 123.807 121.223 -0.420 0.000 2.372 321 L HA 0.481 4.821 4.340 -0.000 0.000 0.273 321 L C -1.801 174.796 176.870 -0.455 0.000 0.989 321 L CA -0.457 54.154 54.840 -0.382 0.000 0.841 321 L CB 0.056 41.983 42.059 -0.221 0.000 1.225 321 L HN 0.498 nan 8.230 nan 0.000 0.414 322 Y N 4.152 124.280 120.300 -0.286 0.000 2.675 322 Y HA 0.747 5.297 4.550 -0.000 0.000 0.328 322 Y C -0.516 175.401 175.900 0.028 0.000 1.092 322 Y CA -0.513 57.527 58.100 -0.100 0.000 1.190 322 Y CB 1.500 39.965 38.460 0.008 0.000 1.350 322 Y HN 0.601 nan 8.280 nan 0.000 0.525 323 Y N -1.386 119.043 120.300 0.215 0.000 2.625 323 Y HA 0.722 5.271 4.550 -0.000 0.000 0.338 323 Y C -2.293 173.711 175.900 0.174 0.000 1.123 323 Y CA -2.023 56.121 58.100 0.072 0.000 1.046 323 Y CB 1.671 39.609 38.460 -0.869 0.000 1.299 323 Y HN 0.561 nan 8.280 nan 0.000 0.464 324 Y N 1.167 121.440 120.300 -0.045 0.000 2.441 324 Y HA 0.458 5.008 4.550 -0.000 0.000 0.334 324 Y C -1.105 174.821 175.900 0.043 0.000 1.061 324 Y CA -1.041 56.811 58.100 -0.413 0.000 1.032 324 Y CB 1.942 39.667 38.460 -1.225 0.000 1.266 324 Y HN 0.857 nan 8.280 nan 0.000 0.441 325 E N 3.516 123.431 120.200 -0.475 0.000 2.280 325 E HA 0.847 5.197 4.350 -0.000 0.000 0.264 325 E C -1.093 175.285 176.600 -0.371 0.000 1.064 325 E CA -0.845 55.427 56.400 -0.213 0.000 0.900 325 E CB 1.787 31.427 29.700 -0.101 0.000 1.123 325 E HN 0.721 nan 8.360 nan 0.000 0.418 326 A N 1.187 123.980 122.820 -0.044 0.000 2.583 326 A HA 0.205 4.525 4.320 -0.000 0.000 0.292 326 A C -0.760 176.867 177.584 0.072 0.000 1.045 326 A CA -0.683 51.398 52.037 0.073 0.000 0.672 326 A CB 1.042 20.276 19.000 0.389 0.000 1.283 326 A HN 0.608 nan 8.150 nan 0.000 0.419 327 D N -0.266 120.034 120.400 -0.167 0.000 2.346 327 D HA 0.274 4.914 4.640 -0.000 0.000 0.206 327 D C -0.361 175.294 176.300 -1.075 0.000 1.001 327 D CA 1.581 55.205 54.000 -0.627 0.000 0.871 327 D CB 0.150 40.391 40.800 -0.932 0.000 0.943 327 D HN 0.407 nan 8.370 nan 0.000 0.518 328 F N -0.512 119.448 119.950 0.016 0.000 2.685 328 F HA 0.181 4.708 4.527 -0.000 0.000 0.315 328 F C 1.109 176.553 175.800 -0.594 0.000 1.126 328 F CA -1.177 56.640 58.000 -0.305 0.000 0.950 328 F CB 0.999 39.897 39.000 -0.169 0.000 1.360 328 F HN -0.409 nan 8.300 nan 0.000 0.469 329 D N 0.516 120.517 120.400 -0.666 0.000 2.240 329 D HA -0.182 4.458 4.640 -0.000 0.000 0.204 329 D C 1.971 178.337 176.300 0.109 0.000 1.018 329 D CA 3.484 57.208 54.000 -0.460 0.000 0.887 329 D CB -0.129 40.531 40.800 -0.233 0.000 1.087 329 D HN 0.722 nan 8.370 nan 0.000 0.464 330 L N -2.782 118.497 121.223 0.093 0.000 5.394 330 L HA -0.258 4.082 4.340 -0.000 0.000 0.428 330 L C 0.352 177.333 176.870 0.184 0.000 0.929 330 L CA 1.813 56.721 54.840 0.114 0.000 1.462 330 L CB -2.715 39.416 42.059 0.120 0.000 1.520 330 L HN 0.080 nan 8.230 nan 0.000 0.636 331 A N 0.943 123.927 122.820 0.273 0.000 2.488 331 A HA 0.587 4.907 4.320 -0.000 0.000 0.249 331 A C 0.979 178.643 177.584 0.134 0.000 1.083 331 A CA 0.556 52.677 52.037 0.140 0.000 0.768 331 A CB -0.174 18.645 19.000 -0.301 0.000 1.017 331 A HN 0.978 nan 8.150 nan 0.000 0.496 332 T N 0.019 114.656 114.554 0.138 0.000 2.819 332 T HA 0.436 4.786 4.350 -0.000 0.000 0.271 332 T C 0.791 175.595 174.700 0.172 0.000 0.986 332 T CA -0.562 61.623 62.100 0.142 0.000 0.989 332 T CB 0.744 69.691 68.868 0.132 0.000 1.396 332 T HN 0.495 nan 8.240 nan 0.000 0.597 333 K N 0.427 120.950 120.400 0.205 0.000 2.439 333 K HA 0.041 4.361 4.320 -0.000 0.000 0.197 333 K C 1.529 178.351 176.600 0.369 0.000 1.041 333 K CA 1.317 57.780 56.287 0.293 0.000 0.970 333 K CB -0.147 32.482 32.500 0.215 0.000 0.773 333 K HN 0.827 nan 8.250 nan 0.000 0.479 334 T N -3.441 111.258 114.554 0.242 0.000 3.080 334 T HA 0.068 4.418 4.350 -0.000 0.000 0.280 334 T C 1.049 175.773 174.700 0.040 0.000 0.926 334 T CA -0.552 61.670 62.100 0.204 0.000 0.883 334 T CB -0.258 68.709 68.868 0.164 0.000 1.194 334 T HN 0.028 nan 8.240 nan 0.000 0.541 335 F N 4.173 124.039 119.950 -0.140 0.000 1.999 335 F HA 0.325 4.852 4.527 -0.000 0.000 0.293 335 F C -2.083 173.457 175.800 -0.433 0.000 1.173 335 F CA -0.002 57.857 58.000 -0.235 0.000 1.162 335 F CB -1.272 37.613 39.000 -0.191 0.000 0.981 335 F HN -0.007 nan 8.300 nan 0.000 0.479 336 P HA 0.010 nan 4.420 nan 0.000 0.263 336 P C -1.135 175.425 177.300 -1.234 0.000 1.247 336 P CA 0.167 62.191 63.100 -1.794 0.000 0.876 336 P CB -0.379 30.178 31.700 -1.905 0.000 0.928 337 N N 2.004 120.153 118.700 -0.917 0.000 2.151 337 N HA -0.132 4.608 4.740 -0.000 0.000 0.265 337 N C -0.236 174.824 175.510 -0.749 0.000 1.254 337 N CA 0.627 53.295 53.050 -0.637 0.000 0.823 337 N CB 0.081 38.331 38.487 -0.395 0.000 1.061 337 N HN 0.458 nan 8.380 nan 0.000 0.472 338 W N 2.762 123.574 121.300 -0.813 0.000 2.564 338 W HA 0.226 4.886 4.660 -0.000 0.000 0.447 338 W C 0.203 175.782 176.519 -1.567 0.000 0.701 338 W CA -0.435 56.005 57.345 -1.509 0.000 2.223 338 W CB -0.741 27.694 29.460 -1.709 0.000 0.990 338 W HN 0.365 nan 8.180 nan 0.000 0.698 339 M N -2.530 116.642 119.600 -0.713 0.000 2.658 339 M HA 0.438 4.918 4.480 -0.000 0.000 0.295 339 M C 0.752 176.997 176.300 -0.091 0.000 1.248 339 M CA -0.809 54.335 55.300 -0.260 0.000 0.843 339 M CB 1.851 34.378 32.600 -0.122 0.000 1.749 339 M HN -0.018 nan 8.290 nan 0.000 0.464 340 E N 0.737 120.969 120.200 0.053 0.000 2.510 340 E HA -0.139 4.211 4.350 -0.000 0.000 0.202 340 E C 0.900 177.542 176.600 0.070 0.000 1.072 340 E CA 0.948 57.394 56.400 0.078 0.000 0.883 340 E CB 0.009 29.867 29.700 0.264 0.000 0.818 340 E HN 0.848 nan 8.360 nan 0.000 0.548 341 N N 0.005 118.708 118.700 0.004 0.000 2.081 341 N HA -0.069 4.671 4.740 -0.000 0.000 0.191 341 N C -0.828 174.647 175.510 -0.059 0.000 1.053 341 N CA 0.791 53.827 53.050 -0.023 0.000 0.846 341 N CB -0.187 38.270 38.487 -0.051 0.000 1.032 341 N HN 0.089 nan 8.380 nan 0.000 0.431 342 P HA -0.059 nan 4.420 nan 0.000 0.215 342 P C -0.494 176.664 177.300 -0.237 0.000 1.157 342 P CA 0.917 63.865 63.100 -0.252 0.000 0.863 342 P CB -0.052 31.318 31.700 -0.550 0.000 0.787 343 W N -0.143 120.990 121.300 -0.279 0.000 2.218 343 W HA 0.342 5.002 4.660 -0.000 0.000 0.326 343 W C 0.061 176.495 176.519 -0.143 0.000 1.276 343 W CA -0.177 57.034 57.345 -0.222 0.000 1.210 343 W CB 0.227 29.509 29.460 -0.297 0.000 1.143 343 W HN -0.296 nan 8.180 nan 0.000 0.563 344 V N 4.537 124.415 119.914 -0.060 0.000 2.398 344 V HA 0.388 4.508 4.120 -0.000 0.000 0.286 344 V C -0.082 176.043 176.094 0.051 0.000 1.026 344 V CA -1.519 60.719 62.300 -0.104 0.000 0.868 344 V CB 1.002 32.594 31.823 -0.384 0.000 0.982 344 V HN 0.506 nan 8.190 nan 0.000 0.443 345 K N 4.366 124.869 120.400 0.172 0.000 2.451 345 K HA 0.236 4.556 4.320 -0.000 0.000 0.280 345 K C 0.425 176.985 176.600 -0.067 0.000 1.020 345 K CA 0.353 56.589 56.287 -0.085 0.000 1.008 345 K CB 1.398 33.819 32.500 -0.132 0.000 0.917 345 K HN 0.652 nan 8.250 nan 0.000 0.478 346 V N 2.537 122.367 119.914 -0.141 0.000 2.436 346 V HA 0.080 4.200 4.120 -0.000 0.000 0.240 346 V C 0.257 176.304 176.094 -0.079 0.000 1.040 346 V CA 1.160 63.444 62.300 -0.027 0.000 1.052 346 V CB -0.298 31.524 31.823 -0.001 0.000 0.707 346 V HN 1.034 nan 8.190 nan 0.000 0.469 347 D N -2.886 117.410 120.400 -0.173 0.000 2.807 347 D HA 0.199 4.839 4.640 -0.000 0.000 0.279 347 D C -1.164 174.994 176.300 -0.236 0.000 1.247 347 D CA -0.319 53.585 54.000 -0.160 0.000 0.749 347 D CB 1.388 42.128 40.800 -0.101 0.000 1.264 347 D HN 0.021 nan 8.370 nan 0.000 0.421 348 T N 1.882 116.317 114.554 -0.199 0.000 2.781 348 T HA 0.507 4.857 4.350 -0.000 0.000 0.305 348 T C -0.052 174.480 174.700 -0.281 0.000 1.001 348 T CA -0.310 61.657 62.100 -0.222 0.000 0.950 348 T CB 0.008 68.809 68.868 -0.112 0.000 0.955 348 T HN 0.184 nan 8.240 nan 0.000 0.471 349 I N 3.376 123.618 120.570 -0.546 0.000 2.519 349 I HA 0.504 4.674 4.170 -0.000 0.000 0.287 349 I C 0.607 176.456 176.117 -0.446 0.000 1.047 349 I CA -0.226 60.719 61.300 -0.592 0.000 1.381 349 I CB 0.787 38.163 38.000 -1.039 0.000 1.417 349 I HN 0.664 nan 8.210 nan 0.000 0.540 350 A N 4.874 127.618 122.820 -0.126 0.000 2.350 350 A HA 0.868 5.188 4.320 -0.000 0.000 0.324 350 A C -0.341 177.387 177.584 0.241 0.000 1.118 350 A CA -0.725 51.333 52.037 0.034 0.000 0.783 350 A CB 1.081 20.104 19.000 0.038 0.000 1.236 350 A HN 0.800 nan 8.150 nan 0.000 0.457 351 A N 2.271 125.274 122.820 0.304 0.000 2.527 351 A HA 0.448 4.768 4.320 -0.000 0.000 0.313 351 A C 0.302 177.998 177.584 0.187 0.000 1.410 351 A CA -0.029 52.243 52.037 0.392 0.000 1.060 351 A CB -0.367 18.874 19.000 0.401 0.000 1.137 351 A HN 0.799 nan 8.150 nan 0.000 0.542 352 D N 1.294 121.776 120.400 0.136 0.000 2.344 352 D HA 0.157 4.797 4.640 -0.000 0.000 0.242 352 D C -0.097 176.234 176.300 0.051 0.000 1.159 352 D CA 0.182 54.229 54.000 0.078 0.000 0.859 352 D CB 0.157 40.996 40.800 0.064 0.000 0.925 352 D HN 0.400 nan 8.370 nan 0.000 0.510 353 E N -0.192 120.041 120.200 0.055 0.000 2.782 353 E HA 0.178 4.528 4.350 -0.000 0.000 0.372 353 E C -1.432 175.210 176.600 0.069 0.000 0.944 353 E CA -0.293 56.133 56.400 0.044 0.000 0.749 353 E CB 0.465 30.176 29.700 0.018 0.000 1.453 353 E HN 0.094 nan 8.360 nan 0.000 0.402 354 S N 2.277 118.019 115.700 0.069 0.000 2.690 354 S HA 0.870 5.340 4.470 -0.000 0.000 0.291 354 S C -0.017 174.643 174.600 0.100 0.000 1.138 354 S CA -0.810 57.430 58.200 0.068 0.000 1.013 354 S CB 0.897 64.087 63.200 -0.017 0.000 1.053 354 S HN 0.459 nan 8.310 nan 0.000 0.539 355 F N -1.391 118.566 119.950 0.012 0.000 2.631 355 F HA 0.891 5.418 4.527 -0.000 0.000 0.350 355 F C 0.905 176.709 175.800 0.008 0.000 1.080 355 F CA -0.794 57.210 58.000 0.006 0.000 1.026 355 F CB 1.472 40.475 39.000 0.004 0.000 1.347 355 F HN 0.603 nan 8.300 nan 0.000 0.501 356 S N -1.665 114.127 115.700 0.154 0.000 2.456 356 S HA 0.021 4.491 4.470 -0.000 0.000 0.282 356 S C 1.039 175.752 174.600 0.188 0.000 1.057 356 S CA 0.424 58.635 58.200 0.018 0.000 1.321 356 S CB -0.384 62.809 63.200 -0.012 0.000 1.117 356 S HN 0.880 nan 8.310 nan 0.000 0.584 357 Q N 0.994 120.961 119.800 0.279 0.000 1.990 357 Q HA 0.243 4.583 4.340 -0.000 0.000 0.195 357 Q C -0.516 175.595 176.000 0.185 0.000 0.977 357 Q CA 1.871 57.782 55.803 0.180 0.000 0.828 357 Q CB 0.332 29.133 28.738 0.106 0.000 0.896 357 Q HN 0.393 nan 8.270 nan 0.000 0.447 358 V N 2.509 122.501 119.914 0.130 0.000 3.364 358 V HA -0.128 3.992 4.120 -0.000 0.000 0.428 358 V C -1.409 174.649 176.094 -0.060 0.000 0.674 358 V CA 0.762 63.035 62.300 -0.045 0.000 1.911 358 V CB -0.695 31.160 31.823 0.053 0.000 2.379 358 V HN 0.684 nan 8.190 nan 0.000 0.487 359 D N 5.241 125.578 120.400 -0.105 0.000 2.440 359 D HA 0.431 5.071 4.640 -0.000 0.000 0.252 359 D C -0.168 176.067 176.300 -0.108 0.000 1.180 359 D CA -0.672 53.278 54.000 -0.083 0.000 0.894 359 D CB 1.541 42.310 40.800 -0.051 0.000 1.111 359 D HN 0.369 nan 8.370 nan 0.000 0.544 360 L N 2.793 123.941 121.223 -0.125 0.000 2.628 360 L HA 0.166 4.506 4.340 -0.000 0.000 0.274 360 L C 1.761 178.559 176.870 -0.121 0.000 1.209 360 L CA 0.859 55.606 54.840 -0.155 0.000 0.930 360 L CB -0.113 41.790 42.059 -0.261 0.000 1.183 360 L HN 0.708 nan 8.230 nan 0.000 0.492 361 G N 2.504 111.250 108.800 -0.090 0.000 2.371 361 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.299 361 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.299 361 G C 0.652 175.518 174.900 -0.056 0.000 1.014 361 G CA 0.529 45.592 45.100 -0.062 0.000 1.097 361 G HN 1.172 nan 8.290 nan 0.000 0.512 362 G N -0.547 108.219 108.800 -0.057 0.000 2.704 362 G HA2 0.217 4.177 3.960 -0.000 0.000 0.151 362 G HA3 0.217 4.177 3.960 -0.000 0.000 0.151 362 G C 0.751 175.628 174.900 -0.038 0.000 1.372 362 G CA -0.140 44.933 45.100 -0.046 0.000 0.765 362 G HN 0.474 nan 8.290 nan 0.000 0.680 363 R N 1.915 122.388 120.500 -0.045 0.000 4.980 363 R HA 0.240 4.580 4.340 -0.000 0.000 0.190 363 R C 1.455 177.732 176.300 -0.038 0.000 2.095 363 R CA -0.280 55.801 56.100 -0.032 0.000 1.717 363 R CB 0.016 30.302 30.300 -0.023 0.000 1.337 363 R HN 0.210 nan 8.270 nan 0.000 0.820 364 V N 0.239 120.132 119.914 -0.035 0.000 2.527 364 V HA -0.299 3.821 4.120 -0.000 0.000 0.255 364 V C 1.990 178.068 176.094 -0.027 0.000 1.081 364 V CA 1.568 63.849 62.300 -0.032 0.000 1.092 364 V CB -0.324 31.486 31.823 -0.022 0.000 0.673 364 V HN 0.563 nan 8.190 nan 0.000 0.470 365 M N -0.831 118.758 119.600 -0.018 0.000 2.618 365 M HA 0.070 4.550 4.480 -0.000 0.000 0.240 365 M C 1.285 177.579 176.300 -0.011 0.000 1.123 365 M CA 0.875 56.167 55.300 -0.012 0.000 1.060 365 M CB -0.686 31.912 32.600 -0.004 0.000 1.535 365 M HN 0.209 nan 8.290 nan 0.000 0.507 366 K N 0.785 121.177 120.400 -0.013 0.000 2.373 366 K HA 0.333 4.653 4.320 -0.000 0.000 0.202 366 K C 0.436 177.023 176.600 -0.021 0.000 1.025 366 K CA 0.080 56.372 56.287 0.009 0.000 1.115 366 K CB 0.093 32.625 32.500 0.052 0.000 0.858 366 K HN 0.415 nan 8.250 nan 0.000 0.525 367 I N -1.630 118.900 120.570 -0.067 0.000 2.385 367 I HA 0.393 4.563 4.170 -0.000 0.000 0.294 367 I C -0.623 175.383 176.117 -0.184 0.000 0.988 367 I CA -0.940 60.291 61.300 -0.116 0.000 1.265 367 I CB 1.356 39.305 38.000 -0.086 0.000 1.388 367 I HN -0.131 nan 8.210 nan 0.000 0.480 368 N N 2.907 121.362 118.700 -0.408 0.000 2.476 368 N HA 0.621 5.361 4.740 -0.000 0.000 0.275 368 N C -1.074 174.251 175.510 -0.308 0.000 1.190 368 N CA -0.443 52.297 53.050 -0.515 0.000 0.977 368 N CB 1.583 39.352 38.487 -1.196 0.000 1.200 368 N HN 0.690 nan 8.380 nan 0.000 0.515 369 T N 0.702 115.207 114.554 -0.081 0.000 3.335 369 T HA 0.296 4.646 4.350 -0.000 0.000 0.321 369 T C -1.489 173.325 174.700 0.191 0.000 0.960 369 T CA -0.723 61.437 62.100 0.101 0.000 1.034 369 T CB 0.883 69.795 68.868 0.073 0.000 1.040 369 T HN 0.275 nan 8.240 nan 0.000 0.454 370 E N 1.876 122.269 120.200 0.321 0.000 2.288 370 E HA 0.669 5.019 4.350 -0.000 0.000 0.268 370 E C -0.990 175.761 176.600 0.253 0.000 0.885 370 E CA -0.843 55.724 56.400 0.278 0.000 0.767 370 E CB 2.924 32.822 29.700 0.330 0.000 1.220 370 E HN 0.346 nan 8.360 nan 0.000 0.427 371 V N 3.277 123.305 119.914 0.189 0.000 2.483 371 V HA 0.485 4.605 4.120 -0.000 0.000 0.297 371 V C -0.135 176.023 176.094 0.108 0.000 1.027 371 V CA -0.838 61.569 62.300 0.179 0.000 0.855 371 V CB 1.596 33.548 31.823 0.215 0.000 0.995 371 V HN 0.421 nan 8.190 nan 0.000 0.424 372 R N 2.359 122.901 120.500 0.069 0.000 2.892 372 R HA 0.866 5.206 4.340 -0.000 0.000 0.265 372 R C -0.436 175.801 176.300 -0.105 0.000 1.025 372 R CA -0.652 55.449 56.100 0.002 0.000 0.982 372 R CB 2.258 32.569 30.300 0.018 0.000 1.185 372 R HN 0.849 nan 8.270 nan 0.000 0.484 373 S N -0.045 115.547 115.700 -0.179 0.000 2.564 373 S HA 0.803 5.273 4.470 -0.000 0.000 0.274 373 S C -0.848 173.589 174.600 -0.271 0.000 1.124 373 S CA -0.927 57.011 58.200 -0.437 0.000 0.869 373 S CB 1.491 64.287 63.200 -0.673 0.000 1.105 373 S HN 0.451 nan 8.310 nan 0.000 0.472 374 F N -0.343 119.356 119.950 -0.419 0.000 2.565 374 F HA 0.895 5.422 4.527 -0.000 0.000 0.313 374 F C 0.770 176.335 175.800 -0.392 0.000 1.091 374 F CA -0.513 57.254 58.000 -0.388 0.000 0.915 374 F CB 0.441 39.133 39.000 -0.514 0.000 1.208 374 F HN 1.044 nan 8.300 nan 0.000 0.453 375 G N 2.339 111.123 108.800 -0.027 0.000 2.395 375 G HA2 -0.154 3.806 3.960 -0.000 0.000 1.025 375 G HA3 -0.154 3.806 3.960 -0.000 0.000 1.025 375 G C -1.816 173.017 174.900 -0.112 0.000 1.416 375 G CA 0.401 45.475 45.100 -0.043 0.000 0.873 375 G HN 0.610 nan 8.290 nan 0.000 0.525 376 P HA 0.053 nan 4.420 nan 0.000 0.211 376 P C 0.604 177.862 177.300 -0.071 0.000 1.179 376 P CA 1.707 64.762 63.100 -0.075 0.000 0.910 376 P CB -0.091 31.578 31.700 -0.051 0.000 0.785 377 V N -1.017 118.883 119.914 -0.024 0.000 3.677 377 V HA -0.138 3.982 4.120 -0.000 0.000 0.479 377 V C 0.975 177.070 176.094 0.001 0.000 0.682 377 V CA 0.962 63.254 62.300 -0.013 0.000 1.977 377 V CB -1.807 29.948 31.823 -0.113 0.000 2.402 377 V HN 0.489 nan 8.190 nan 0.000 0.501 378 S N 3.388 119.094 115.700 0.010 0.000 2.604 378 S HA 0.288 4.758 4.470 -0.000 0.000 0.235 378 S C 0.741 175.336 174.600 -0.008 0.000 1.043 378 S CA -0.554 57.649 58.200 0.005 0.000 0.997 378 S CB 0.644 63.841 63.200 -0.006 0.000 0.956 378 S HN 0.699 nan 8.310 nan 0.000 0.535 379 R N 2.399 122.893 120.500 -0.011 0.000 2.896 379 R HA 0.296 4.636 4.340 -0.000 0.000 0.283 379 R C 0.750 177.027 176.300 -0.038 0.000 1.201 379 R CA 0.033 56.110 56.100 -0.038 0.000 1.178 379 R CB -0.433 29.841 30.300 -0.043 0.000 1.152 379 R HN 0.398 nan 8.270 nan 0.000 0.590 380 N N -0.940 117.722 118.700 -0.062 0.000 2.409 380 N HA 0.003 4.743 4.740 -0.000 0.000 0.179 380 N C 0.750 176.218 175.510 -0.070 0.000 1.032 380 N CA 0.702 53.725 53.050 -0.045 0.000 0.898 380 N CB 0.328 38.781 38.487 -0.057 0.000 0.971 380 N HN 0.623 nan 8.380 nan 0.000 0.441 381 G N -0.247 108.463 108.800 -0.149 0.000 2.578 381 G HA2 0.519 4.479 3.960 -0.000 0.000 0.302 381 G HA3 0.519 4.479 3.960 -0.000 0.000 0.302 381 G C -1.893 172.726 174.900 -0.468 0.000 1.243 381 G CA -0.669 44.060 45.100 -0.618 0.000 0.843 381 G HN 0.150 nan 8.290 nan 0.000 0.486 382 F N -2.647 116.771 119.950 -0.887 0.000 2.829 382 F HA 0.731 5.258 4.527 0.000 0.000 0.319 382 F C -2.344 173.221 175.800 -0.392 0.000 1.153 382 F CA -2.081 55.688 58.000 -0.385 0.000 0.912 382 F CB 0.546 39.506 39.000 -0.067 0.000 1.292 382 F HN 0.578 nan 8.300 nan 0.000 0.447 383 Y N 1.325 121.813 120.300 0.313 0.000 2.587 383 Y HA 0.850 5.400 4.550 -0.000 0.000 0.337 383 Y C -0.477 175.737 175.900 0.523 0.000 1.065 383 Y CA -1.237 57.058 58.100 0.325 0.000 1.126 383 Y CB 1.966 40.637 38.460 0.351 0.000 1.279 383 Y HN 0.619 nan 8.280 nan 0.000 0.489 384 L N 1.623 123.159 121.223 0.522 0.000 2.381 384 L HA 0.891 5.231 4.340 -0.000 0.000 0.268 384 L C -0.867 176.004 176.870 0.001 0.000 0.997 384 L CA -1.147 53.841 54.840 0.247 0.000 0.818 384 L CB 2.075 44.168 42.059 0.057 0.000 1.310 384 L HN 0.726 nan 8.230 nan 0.000 0.416 385 A N 2.369 125.005 122.820 -0.308 0.000 2.356 385 A HA 0.842 5.162 4.320 -0.000 0.000 0.310 385 A C -1.426 175.816 177.584 -0.571 0.000 1.075 385 A CA -0.328 51.418 52.037 -0.485 0.000 0.746 385 A CB 0.922 19.305 19.000 -1.030 0.000 1.221 385 A HN 0.462 nan 8.150 nan 0.000 0.443 386 F N 1.338 121.111 119.950 -0.295 0.000 2.402 386 F HA 0.473 5.000 4.527 0.000 0.000 0.355 386 F C 0.565 176.197 175.800 -0.279 0.000 1.123 386 F CA -0.263 57.585 58.000 -0.253 0.000 1.021 386 F CB 1.838 40.597 39.000 -0.401 0.000 1.160 386 F HN 0.681 nan 8.300 nan 0.000 0.451 387 Q N 3.011 122.728 119.800 -0.138 0.000 2.257 387 Q HA 0.306 4.646 4.340 -0.000 0.000 0.255 387 Q C -1.423 174.578 176.000 0.003 0.000 0.920 387 Q CA -0.654 54.975 55.803 -0.288 0.000 0.927 387 Q CB 1.574 29.933 28.738 -0.631 0.000 1.229 387 Q HN 0.682 nan 8.270 nan 0.000 0.433 388 D N 2.651 123.090 120.400 0.066 0.000 2.272 388 D HA 0.334 4.974 4.640 -0.000 0.000 0.247 388 D C -1.638 174.564 176.300 -0.163 0.000 0.990 388 D CA -0.362 53.522 54.000 -0.193 0.000 0.931 388 D CB 0.821 41.456 40.800 -0.275 0.000 1.195 388 D HN 0.539 nan 8.370 nan 0.000 0.477 389 Y N 0.388 120.703 120.300 0.025 0.000 2.782 389 Y HA 0.528 5.078 4.550 0.000 0.000 0.264 389 Y C 0.446 176.351 175.900 0.007 0.000 1.020 389 Y CA -0.735 57.382 58.100 0.029 0.000 1.223 389 Y CB 0.483 38.973 38.460 0.051 0.000 1.137 389 Y HN 0.566 nan 8.280 nan 0.000 0.560 390 G N -0.577 108.261 108.800 0.063 0.000 2.278 390 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.210 390 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.210 390 G C 0.575 175.459 174.900 -0.027 0.000 1.000 390 G CA -0.199 44.927 45.100 0.043 0.000 0.635 390 G HN 1.200 nan 8.290 nan 0.000 0.495 391 G N -1.048 107.704 108.800 -0.080 0.000 2.547 391 G HA2 0.466 4.426 3.960 -0.000 0.000 0.291 391 G HA3 0.466 4.426 3.960 -0.000 0.000 0.291 391 G C 0.133 174.955 174.900 -0.131 0.000 1.211 391 G CA 0.316 45.364 45.100 -0.088 0.000 0.950 391 G HN 1.188 nan 8.290 nan 0.000 0.504 392 c N 2.457 120.995 118.600 -0.103 0.000 2.317 392 c HA 0.741 5.311 4.570 -0.000 0.000 0.306 392 c C 0.251 174.305 174.090 -0.060 0.000 1.087 392 c CA -0.901 55.365 56.329 -0.105 0.000 1.529 392 c CB -2.175 40.278 42.510 -0.096 0.000 1.880 392 c HN 0.666 nan 8.230 nan 0.000 0.417 393 M N 2.821 122.368 119.600 -0.088 0.000 2.775 393 M HA 0.729 5.209 4.480 -0.000 0.000 0.296 393 M C -0.615 175.710 176.300 0.041 0.000 1.248 393 M CA -0.329 54.991 55.300 0.034 0.000 0.800 393 M CB 1.983 34.609 32.600 0.044 0.000 1.765 393 M HN 0.288 nan 8.290 nan 0.000 0.472 394 S N 1.483 117.290 115.700 0.178 0.000 2.571 394 S HA 0.390 4.860 4.470 -0.000 0.000 0.238 394 S C -1.364 173.377 174.600 0.236 0.000 1.153 394 S CA -0.673 57.646 58.200 0.198 0.000 1.141 394 S CB 0.828 64.126 63.200 0.163 0.000 1.133 394 S HN 0.722 nan 8.310 nan 0.000 0.464 395 L N 6.900 128.285 121.223 0.269 0.000 2.742 395 L HA 0.301 4.641 4.340 -0.000 0.000 0.275 395 L C 0.896 177.826 176.870 0.099 0.000 1.141 395 L CA 0.718 55.627 54.840 0.116 0.000 0.987 395 L CB -0.519 41.470 42.059 -0.117 0.000 1.319 395 L HN 0.803 nan 8.230 nan 0.000 0.478 396 I N 3.828 124.474 120.570 0.126 0.000 2.406 396 I HA 0.071 4.241 4.170 -0.000 0.000 0.249 396 I C 0.945 177.091 176.117 0.049 0.000 1.122 396 I CA 0.857 62.200 61.300 0.072 0.000 1.431 396 I CB -0.129 37.915 38.000 0.072 0.000 1.087 396 I HN 0.753 nan 8.210 nan 0.000 0.424 397 A N 0.329 123.202 122.820 0.089 0.000 2.566 397 A HA 0.630 4.950 4.320 -0.000 0.000 0.297 397 A C -1.101 176.579 177.584 0.159 0.000 1.059 397 A CA -0.472 51.625 52.037 0.099 0.000 0.691 397 A CB 1.514 20.573 19.000 0.098 0.000 1.282 397 A HN -0.014 nan 8.150 nan 0.000 0.401 398 V N -0.649 119.387 119.914 0.203 0.000 2.760 398 V HA 0.962 5.082 4.120 -0.000 0.000 0.309 398 V C -0.700 175.582 176.094 0.314 0.000 1.077 398 V CA -0.774 61.700 62.300 0.290 0.000 0.910 398 V CB 1.697 33.724 31.823 0.341 0.000 1.008 398 V HN 1.305 nan 8.190 nan 0.000 0.424 399 R N 3.210 123.909 120.500 0.332 0.000 2.514 399 R HA 0.787 5.127 4.340 -0.000 0.000 0.296 399 R C -2.124 174.402 176.300 0.377 0.000 1.012 399 R CA -0.466 55.837 56.100 0.338 0.000 0.897 399 R CB 2.320 32.807 30.300 0.312 0.000 1.184 399 R HN 0.762 nan 8.270 nan 0.000 0.440 400 V N 6.343 126.459 119.914 0.337 0.000 2.435 400 V HA 0.650 4.770 4.120 -0.000 0.000 0.290 400 V C -0.421 175.863 176.094 0.315 0.000 1.030 400 V CA -0.325 62.130 62.300 0.259 0.000 0.881 400 V CB 0.858 32.866 31.823 0.309 0.000 0.983 400 V HN 0.735 nan 8.190 nan 0.000 0.445 401 F N 3.915 123.965 119.950 0.166 0.000 2.985 401 F HA 0.908 5.435 4.527 -0.000 0.000 0.322 401 F C -1.300 174.601 175.800 0.169 0.000 1.187 401 F CA -1.631 56.424 58.000 0.092 0.000 0.910 401 F CB 1.607 40.588 39.000 -0.032 0.000 1.411 401 F HN 0.518 nan 8.300 nan 0.000 0.492 402 Y N -1.432 119.040 120.300 0.286 0.000 2.624 402 Y HA 0.719 5.269 4.550 -0.000 0.000 0.334 402 Y C -1.330 174.629 175.900 0.098 0.000 1.155 402 Y CA -1.849 56.317 58.100 0.110 0.000 1.046 402 Y CB 1.072 39.563 38.460 0.052 0.000 1.316 402 Y HN 0.678 nan 8.280 nan 0.000 0.457 403 R N 2.356 122.993 120.500 0.229 0.000 2.298 403 R HA 0.171 4.511 4.340 -0.000 0.000 0.310 403 R C 0.599 177.051 176.300 0.254 0.000 1.068 403 R CA -0.521 55.650 56.100 0.119 0.000 0.957 403 R CB 1.565 31.922 30.300 0.095 0.000 1.003 403 R HN 0.884 nan 8.270 nan 0.000 0.454 404 K N 1.815 122.276 120.400 0.101 0.000 2.032 404 K HA -0.066 4.254 4.320 -0.000 0.000 0.209 404 K C 0.106 176.796 176.600 0.150 0.000 1.048 404 K CA 1.486 57.875 56.287 0.169 0.000 0.927 404 K CB 0.128 32.647 32.500 0.032 0.000 0.712 404 K HN 0.573 nan 8.250 nan 0.000 0.441 405 C N 0.854 120.208 119.300 0.091 0.000 2.529 405 C HA 0.539 4.999 4.460 -0.000 0.000 0.329 405 C C -2.156 172.880 174.990 0.076 0.000 1.194 405 C CA -1.706 57.356 59.018 0.074 0.000 1.779 405 C CB 1.017 28.784 27.740 0.046 0.000 2.322 405 C HN 0.408 nan 8.230 nan 0.000 0.500 406 P HA 0.139 nan 4.420 nan 0.000 0.271 406 P C 0.120 177.451 177.300 0.051 0.000 1.238 406 P CA -0.138 63.003 63.100 0.067 0.000 0.794 406 P CB 0.393 32.128 31.700 0.058 0.000 0.959 407 R N 0.000 120.528 120.500 0.047 0.000 2.786 407 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 407 R CA 0.000 56.123 56.100 0.038 0.000 0.921 407 R CB 0.000 30.318 30.300 0.030 0.000 0.687 407 R HN 0.000 nan 8.270 nan 0.000 0.535