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 2iwg_1_A DATA FIRST_RESID 237 DATA SEQUENCE GPSVFLFPPK PKDTLMISRT PEVTcVVVDV SHEDPEVKFN WYVDGVEVHN DATA SEQUENCE AKTKPREEQY NSTYRVVSVL TVLHQDWLNG KEYKcKVSNK ALPAPIEKTI DATA SEQUENCE SKAKGQPREP QVYTLPPSRD ELTKNQVSLT cLVKGFYPSD IAVEWESNGQ DATA SEQUENCE PENNYKTTPP VLDSDGSFFL YSKLTVDKSR WQQGNVFScS VMHEALHNHY DATA SEQUENCE TQKSLSL 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 237 G HA2 0.000 nan 3.960 nan 0.000 0.244 237 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 237 G C 0.000 174.891 174.900 -0.014 0.000 0.946 237 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 238 P HA 0.463 nan 4.420 nan 0.000 0.280 238 P C -0.397 176.866 177.300 -0.062 0.000 1.244 238 P CA 0.110 63.198 63.100 -0.019 0.000 0.784 238 P CB 1.618 33.301 31.700 -0.028 0.000 0.913 239 S N 0.946 116.609 115.700 -0.062 0.000 2.616 239 S HA 0.512 4.982 4.470 -0.001 0.000 0.277 239 S C -0.157 174.283 174.600 -0.267 0.000 1.234 239 S CA -0.534 57.550 58.200 -0.192 0.000 1.028 239 S CB 0.873 63.972 63.200 -0.168 0.000 0.988 239 S HN 0.295 nan 8.310 nan 0.000 0.522 240 V N 2.981 122.604 119.914 -0.485 0.000 2.686 240 V HA 0.541 4.660 4.120 -0.001 0.000 0.306 240 V C -1.483 174.186 176.094 -0.709 0.000 1.065 240 V CA -0.711 61.337 62.300 -0.419 0.000 0.894 240 V CB 1.341 33.043 31.823 -0.202 0.000 1.004 240 V HN 0.767 nan 8.190 nan 0.000 0.424 241 F N 4.289 124.234 119.950 -0.008 0.000 2.482 241 F HA 0.692 5.219 4.527 -0.001 0.000 0.331 241 F C -0.324 175.292 175.800 -0.306 0.000 1.115 241 F CA -0.864 57.015 58.000 -0.201 0.000 0.955 241 F CB 1.741 40.631 39.000 -0.183 0.000 1.136 241 F HN 0.274 nan 8.300 nan 0.000 0.452 242 L N 4.082 125.148 121.223 -0.260 0.000 2.295 242 L HA 0.607 4.946 4.340 -0.001 0.000 0.285 242 L C -1.346 175.267 176.870 -0.429 0.000 1.035 242 L CA -0.693 54.043 54.840 -0.174 0.000 0.806 242 L CB 0.341 42.380 42.059 -0.033 0.000 1.214 242 L HN 0.386 nan 8.230 nan 0.000 0.426 243 F N 5.509 125.557 119.950 0.164 0.000 2.508 243 F HA 0.679 5.205 4.527 -0.001 0.000 0.325 243 F C -1.952 173.868 175.800 0.033 0.000 1.090 243 F CA -1.930 56.127 58.000 0.095 0.000 0.945 243 F CB 1.290 40.321 39.000 0.052 0.000 1.156 243 F HN 0.421 nan 8.300 nan 0.000 0.463 244 P HA 0.299 nan 4.420 nan 0.000 0.278 244 P C -2.708 174.416 177.300 -0.294 0.000 1.266 244 P CA -1.836 61.224 63.100 -0.067 0.000 0.807 244 P CB -0.005 31.748 31.700 0.088 0.000 1.094 245 P HA 0.047 nan 4.420 nan 0.000 0.269 245 P C -0.077 176.977 177.300 -0.410 0.000 1.215 245 P CA 0.004 62.744 63.100 -0.602 0.000 0.780 245 P CB 0.287 31.431 31.700 -0.927 0.000 0.898 246 K N 3.890 124.125 120.400 -0.275 0.000 2.453 246 K HA -0.018 4.301 4.320 -0.001 0.000 0.280 246 K C -1.543 174.936 176.600 -0.202 0.000 1.045 246 K CA -1.007 55.165 56.287 -0.191 0.000 1.059 246 K CB -0.042 32.370 32.500 -0.146 0.000 0.901 246 K HN 0.225 nan 8.250 nan 0.000 0.475 247 P HA -0.248 nan 4.420 nan 0.000 0.216 247 P C 0.291 177.530 177.300 -0.102 0.000 1.157 247 P CA 1.674 64.704 63.100 -0.117 0.000 0.880 247 P CB 0.177 31.835 31.700 -0.072 0.000 0.791 248 K N -0.745 119.606 120.400 -0.082 0.000 2.113 248 K HA -0.181 4.138 4.320 -0.001 0.000 0.208 248 K C 1.598 178.168 176.600 -0.051 0.000 1.047 248 K CA 1.540 57.793 56.287 -0.058 0.000 0.928 248 K CB -0.774 31.704 32.500 -0.036 0.000 0.716 248 K HN 0.217 nan 8.250 nan 0.000 0.446 249 D N 0.416 120.764 120.400 -0.087 0.000 2.218 249 D HA -0.106 4.533 4.640 -0.001 0.000 0.204 249 D C 1.933 178.211 176.300 -0.036 0.000 0.976 249 D CA 1.604 55.558 54.000 -0.077 0.000 0.853 249 D CB -0.275 40.429 40.800 -0.161 0.000 0.939 249 D HN 0.378 nan 8.370 nan 0.000 0.481 250 T N -2.017 112.482 114.554 -0.092 0.000 3.113 250 T HA 0.022 4.371 4.350 -0.001 0.000 0.263 250 T C 1.915 176.726 174.700 0.185 0.000 1.143 250 T CA 0.516 62.610 62.100 -0.010 0.000 1.090 250 T CB -0.041 68.784 68.868 -0.072 0.000 0.922 250 T HN 0.114 nan 8.240 nan 0.000 0.521 251 L N -1.141 120.138 121.223 0.092 0.000 2.653 251 L HA 0.482 4.821 4.340 -0.001 0.000 0.230 251 L C 1.071 177.955 176.870 0.022 0.000 1.055 251 L CA -0.116 54.738 54.840 0.023 0.000 0.880 251 L CB 0.098 42.123 42.059 -0.057 0.000 1.195 251 L HN 0.161 nan 8.230 nan 0.000 0.492 252 M N 1.012 120.634 119.600 0.038 0.000 2.266 252 M HA 0.026 4.506 4.480 -0.001 0.000 0.340 252 M C 1.164 177.456 176.300 -0.013 0.000 1.486 252 M CA -0.044 55.263 55.300 0.012 0.000 1.209 252 M CB 1.363 33.977 32.600 0.023 0.000 1.714 252 M HN 0.107 nan 8.290 nan 0.000 0.459 253 I N 2.966 123.457 120.570 -0.131 0.000 2.335 253 I HA -0.250 3.919 4.170 -0.001 0.000 0.251 253 I C 2.345 178.417 176.117 -0.074 0.000 1.129 253 I CA 2.061 63.215 61.300 -0.242 0.000 1.402 253 I CB -0.001 37.874 38.000 -0.209 0.000 1.069 253 I HN 0.795 nan 8.210 nan 0.000 0.424 254 S N 0.160 115.839 115.700 -0.035 0.000 2.507 254 S HA 0.021 4.490 4.470 -0.001 0.000 0.235 254 S C 1.219 175.830 174.600 0.019 0.000 0.988 254 S CA 0.006 58.201 58.200 -0.009 0.000 0.944 254 S CB -0.314 62.880 63.200 -0.011 0.000 0.762 254 S HN 0.227 nan 8.310 nan 0.000 0.526 255 R N 1.018 121.549 120.500 0.053 0.000 2.596 255 R HA 0.549 4.888 4.340 -0.001 0.000 0.267 255 R C -0.652 175.697 176.300 0.081 0.000 1.026 255 R CA -0.285 55.843 56.100 0.048 0.000 1.087 255 R CB 0.399 30.712 30.300 0.023 0.000 1.132 255 R HN 0.088 nan 8.270 nan 0.000 0.531 256 T N 4.226 118.768 114.554 -0.020 0.000 2.842 256 T HA 0.327 4.676 4.350 -0.001 0.000 0.308 256 T C -2.375 172.206 174.700 -0.198 0.000 1.041 256 T CA -1.283 60.764 62.100 -0.089 0.000 0.964 256 T CB 1.596 70.421 68.868 -0.072 0.000 0.972 256 T HN 0.319 nan 8.240 nan 0.000 0.460 257 P HA 0.389 nan 4.420 nan 0.000 0.281 257 P C -0.868 176.206 177.300 -0.376 0.000 1.252 257 P CA -0.506 62.355 63.100 -0.399 0.000 0.778 257 P CB 1.081 32.460 31.700 -0.535 0.000 0.895 258 E N 1.347 121.334 120.200 -0.354 0.000 2.234 258 E HA 0.411 4.761 4.350 -0.001 0.000 0.266 258 E C -0.844 175.564 176.600 -0.321 0.000 0.877 258 E CA -1.173 55.039 56.400 -0.314 0.000 0.758 258 E CB 2.198 31.762 29.700 -0.225 0.000 1.170 258 E HN 0.096 nan 8.360 nan 0.000 0.415 259 V N 2.945 122.677 119.914 -0.304 0.000 2.432 259 V HA 0.223 4.342 4.120 -0.001 0.000 0.275 259 V C -0.204 175.932 176.094 0.069 0.000 1.043 259 V CA -0.181 62.045 62.300 -0.123 0.000 0.925 259 V CB 1.403 33.173 31.823 -0.088 0.000 0.985 259 V HN 0.726 nan 8.190 nan 0.000 0.466 260 T N 4.165 118.840 114.554 0.203 0.000 2.795 260 T HA 0.281 4.630 4.350 -0.001 0.000 0.282 260 T C -0.409 174.555 174.700 0.440 0.000 0.980 260 T CA -0.293 61.983 62.100 0.292 0.000 1.012 260 T CB 1.105 70.096 68.868 0.205 0.000 0.936 260 T HN 0.700 nan 8.240 nan 0.000 0.457 261 c N 4.847 123.687 118.600 0.400 0.000 2.264 261 c HA 0.641 5.210 4.570 -0.001 0.000 0.322 261 c C -0.183 174.109 174.090 0.338 0.000 1.210 261 c CA -0.426 56.084 56.329 0.302 0.000 1.539 261 c CB -1.304 41.280 42.510 0.124 0.000 2.167 261 c HN 0.748 nan 8.230 nan 0.000 0.463 262 V N 7.127 127.287 119.914 0.409 0.000 2.394 262 V HA 0.492 4.611 4.120 -0.001 0.000 0.282 262 V C -0.086 176.230 176.094 0.371 0.000 1.031 262 V CA -0.355 62.204 62.300 0.432 0.000 0.881 262 V CB 1.503 33.666 31.823 0.567 0.000 0.982 262 V HN 0.640 nan 8.190 nan 0.000 0.451 263 V N 5.994 126.107 119.914 0.332 0.000 2.409 263 V HA 0.566 4.685 4.120 -0.001 0.000 0.291 263 V C 0.076 176.301 176.094 0.220 0.000 1.020 263 V CA -0.494 61.933 62.300 0.212 0.000 0.848 263 V CB 1.643 33.550 31.823 0.139 0.000 0.990 263 V HN 0.751 nan 8.190 nan 0.000 0.430 264 V N 0.826 120.862 119.914 0.203 0.000 3.267 264 V HA 0.601 4.720 4.120 -0.001 0.000 0.317 264 V C -0.047 176.128 176.094 0.135 0.000 1.131 264 V CA -1.229 61.195 62.300 0.208 0.000 1.031 264 V CB 1.176 33.172 31.823 0.288 0.000 1.159 264 V HN 0.747 nan 8.190 nan 0.000 0.454 265 D N 1.337 121.816 120.400 0.132 0.000 2.662 265 D HA 0.105 4.744 4.640 -0.001 0.000 0.237 265 D C -0.253 176.101 176.300 0.090 0.000 1.154 265 D CA 0.579 54.645 54.000 0.111 0.000 0.861 265 D CB 0.587 41.440 40.800 0.088 0.000 1.146 265 D HN 0.417 nan 8.370 nan 0.000 0.518 266 V N 2.249 122.243 119.914 0.133 0.000 2.483 266 V HA 0.165 4.285 4.120 -0.001 0.000 0.295 266 V C 0.625 176.815 176.094 0.160 0.000 1.035 266 V CA -0.952 61.430 62.300 0.136 0.000 0.896 266 V CB 1.758 33.684 31.823 0.172 0.000 0.986 266 V HN 0.628 nan 8.190 nan 0.000 0.447 267 S N 2.429 118.199 115.700 0.117 0.000 2.549 267 S HA 0.106 4.575 4.470 -0.001 0.000 0.283 267 S C 0.945 175.662 174.600 0.195 0.000 1.320 267 S CA -0.238 58.018 58.200 0.094 0.000 1.058 267 S CB 0.348 63.585 63.200 0.062 0.000 0.882 267 S HN 0.715 nan 8.310 nan 0.000 0.498 268 H N 1.894 120.914 119.070 -0.083 0.000 2.496 268 H HA -0.074 4.482 4.556 -0.001 0.000 0.296 268 H C 1.615 176.986 175.328 0.071 0.000 1.107 268 H CA 2.053 58.073 56.048 -0.047 0.000 1.263 268 H CB -0.251 29.429 29.762 -0.137 0.000 1.369 268 H HN 0.761 nan 8.280 nan 0.000 0.541 269 E N 0.098 120.398 120.200 0.166 0.000 2.016 269 E HA -0.037 4.312 4.350 -0.001 0.000 0.190 269 E C 0.191 176.849 176.600 0.098 0.000 0.985 269 E CA 1.219 57.682 56.400 0.105 0.000 0.802 269 E CB 0.154 29.889 29.700 0.058 0.000 0.762 269 E HN 0.347 nan 8.360 nan 0.000 0.448 270 D N -0.013 120.443 120.400 0.093 0.000 2.483 270 D HA 0.155 4.794 4.640 -0.001 0.000 0.281 270 D C -2.061 174.292 176.300 0.088 0.000 1.174 270 D CA -1.242 52.801 54.000 0.072 0.000 0.938 270 D CB 1.269 42.093 40.800 0.040 0.000 1.002 270 D HN 0.014 nan 8.370 nan 0.000 0.501 271 P HA 0.011 nan 4.420 nan 0.000 0.252 271 P C 0.116 177.438 177.300 0.037 0.000 1.218 271 P CA 0.096 63.282 63.100 0.144 0.000 0.807 271 P CB 0.546 32.366 31.700 0.199 0.000 1.072 272 E N 0.764 120.970 120.200 0.009 0.000 2.259 272 E HA 0.314 4.663 4.350 -0.001 0.000 0.281 272 E C -0.967 175.611 176.600 -0.036 0.000 1.027 272 E CA -0.569 55.822 56.400 -0.015 0.000 0.838 272 E CB 0.804 30.497 29.700 -0.011 0.000 1.066 272 E HN -0.202 nan 8.360 nan 0.000 0.401 273 V N 5.141 125.022 119.914 -0.055 0.000 2.459 273 V HA 0.280 4.400 4.120 -0.001 0.000 0.295 273 V C 0.012 176.005 176.094 -0.169 0.000 1.029 273 V CA -0.787 61.409 62.300 -0.174 0.000 0.874 273 V CB 1.473 33.119 31.823 -0.295 0.000 0.985 273 V HN 0.616 nan 8.190 nan 0.000 0.438 274 K N 3.582 123.852 120.400 -0.217 0.000 2.201 274 K HA 0.565 4.884 4.320 -0.001 0.000 0.278 274 K C -1.504 174.919 176.600 -0.296 0.000 1.027 274 K CA -0.378 55.834 56.287 -0.125 0.000 0.909 274 K CB 0.700 33.161 32.500 -0.065 0.000 1.062 274 K HN 0.498 nan 8.250 nan 0.000 0.465 275 F N 2.649 122.593 119.950 -0.010 0.000 2.458 275 F HA 0.363 4.889 4.527 -0.001 0.000 0.336 275 F C 0.453 176.202 175.800 -0.084 0.000 1.114 275 F CA -0.700 57.250 58.000 -0.084 0.000 0.987 275 F CB 1.550 40.538 39.000 -0.021 0.000 1.130 275 F HN 0.412 nan 8.300 nan 0.000 0.458 276 N N 2.760 121.445 118.700 -0.024 0.000 2.314 276 N HA 0.302 5.042 4.740 -0.001 0.000 0.294 276 N C -1.751 173.567 175.510 -0.319 0.000 1.029 276 N CA -0.556 52.422 53.050 -0.119 0.000 0.845 276 N CB 1.994 40.445 38.487 -0.059 0.000 1.321 276 N HN 0.527 nan 8.380 nan 0.000 0.481 277 W N 1.819 122.854 121.300 -0.441 0.000 2.702 277 W HA 0.437 5.096 4.660 -0.001 0.000 0.331 277 W C -0.802 175.312 176.519 -0.675 0.000 1.049 277 W CA -0.533 56.600 57.345 -0.354 0.000 1.230 277 W CB 0.977 30.349 29.460 -0.147 0.000 1.408 277 W HN 0.383 nan 8.180 nan 0.000 0.492 278 Y N 1.582 122.037 120.300 0.259 0.000 2.409 278 Y HA 0.636 5.185 4.550 -0.001 0.000 0.343 278 Y C -0.279 175.666 175.900 0.074 0.000 0.973 278 Y CA -1.486 56.678 58.100 0.106 0.000 1.064 278 Y CB 1.670 40.161 38.460 0.051 0.000 1.207 278 Y HN -0.024 nan 8.280 nan 0.000 0.452 279 V N 3.021 122.994 119.914 0.099 0.000 2.349 279 V HA 0.257 4.376 4.120 -0.001 0.000 0.284 279 V C -0.823 175.216 176.094 -0.091 0.000 1.014 279 V CA -1.033 61.200 62.300 -0.113 0.000 0.826 279 V CB 0.972 32.672 31.823 -0.204 0.000 1.009 279 V HN 0.886 nan 8.190 nan 0.000 0.431 280 D N 4.386 124.719 120.400 -0.111 0.000 2.705 280 D HA -0.159 4.480 4.640 -0.001 0.000 0.240 280 D C 1.319 177.614 176.300 -0.008 0.000 1.137 280 D CA 1.723 55.683 54.000 -0.066 0.000 0.677 280 D CB -1.028 39.724 40.800 -0.081 0.000 1.049 280 D HN 1.375 nan 8.370 nan 0.000 0.427 281 G N -1.529 107.289 108.800 0.031 0.000 2.258 281 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.274 281 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.274 281 G C 0.306 175.282 174.900 0.126 0.000 1.021 281 G CA 0.438 45.554 45.100 0.028 0.000 0.798 281 G HN 0.704 nan 8.290 nan 0.000 0.507 282 V N 0.094 120.118 119.914 0.182 0.000 2.444 282 V HA 0.473 4.593 4.120 -0.001 0.000 0.294 282 V C 0.393 176.601 176.094 0.190 0.000 1.022 282 V CA -0.728 61.675 62.300 0.171 0.000 0.850 282 V CB 1.807 33.672 31.823 0.070 0.000 0.992 282 V HN 0.527 nan 8.190 nan 0.000 0.426 283 E N 4.616 124.938 120.200 0.204 0.000 2.415 283 E HA 0.310 4.660 4.350 -0.001 0.000 0.263 283 E C -0.454 175.973 176.600 -0.288 0.000 0.995 283 E CA -0.061 56.272 56.400 -0.112 0.000 0.915 283 E CB 1.005 30.684 29.700 -0.036 0.000 0.951 283 E HN 0.605 nan 8.360 nan 0.000 0.449 284 V N 2.522 122.171 119.914 -0.442 0.000 2.960 284 V HA 0.485 4.604 4.120 -0.001 0.000 0.315 284 V C 0.077 175.794 176.094 -0.628 0.000 1.087 284 V CA -0.556 61.487 62.300 -0.427 0.000 0.982 284 V CB 1.971 33.696 31.823 -0.162 0.000 1.039 284 V HN 0.895 nan 8.190 nan 0.000 0.437 285 H N 1.666 120.723 119.070 -0.020 0.000 3.233 285 H HA 0.154 4.709 4.556 -0.001 0.000 0.263 285 H C 0.875 176.180 175.328 -0.039 0.000 1.168 285 H CA 0.543 56.584 56.048 -0.012 0.000 1.159 285 H CB 0.371 30.134 29.762 0.002 0.000 1.593 285 H HN 0.864 nan 8.280 nan 0.000 0.580 286 N N 1.730 120.431 118.700 0.002 0.000 2.551 286 N HA 0.035 4.775 4.740 -0.001 0.000 0.199 286 N C 0.457 175.902 175.510 -0.109 0.000 1.277 286 N CA 0.042 53.068 53.050 -0.040 0.000 0.870 286 N CB 0.106 38.562 38.487 -0.051 0.000 1.028 286 N HN 0.088 nan 8.380 nan 0.000 0.452 287 A N 0.718 123.455 122.820 -0.139 0.000 2.354 287 A HA 0.333 4.653 4.320 -0.001 0.000 0.269 287 A C 0.138 177.646 177.584 -0.126 0.000 1.109 287 A CA -0.645 51.246 52.037 -0.243 0.000 0.800 287 A CB 0.613 19.395 19.000 -0.363 0.000 1.045 287 A HN 0.352 nan 8.150 nan 0.000 0.489 288 K N 1.662 121.972 120.400 -0.150 0.000 2.240 288 K HA 0.411 4.731 4.320 -0.001 0.000 0.271 288 K C -0.253 176.291 176.600 -0.093 0.000 1.018 288 K CA -0.250 55.979 56.287 -0.096 0.000 0.874 288 K CB 0.726 33.167 32.500 -0.098 0.000 1.098 288 K HN 0.759 nan 8.250 nan 0.000 0.458 289 T N 1.614 116.136 114.554 -0.054 0.000 2.817 289 T HA 0.309 4.658 4.350 -0.001 0.000 0.293 289 T C -0.201 174.479 174.700 -0.034 0.000 0.964 289 T CA -0.772 61.300 62.100 -0.047 0.000 1.085 289 T CB 0.926 69.806 68.868 0.021 0.000 0.921 289 T HN 0.451 nan 8.240 nan 0.000 0.502 290 K N 3.229 123.609 120.400 -0.034 0.000 2.098 290 K HA 0.432 4.751 4.320 -0.001 0.000 0.258 290 K C -2.299 174.297 176.600 -0.006 0.000 0.973 290 K CA -2.093 54.182 56.287 -0.020 0.000 0.898 290 K CB 0.833 33.322 32.500 -0.019 0.000 1.057 290 K HN 0.530 nan 8.250 nan 0.000 0.447 291 P HA -0.010 nan 4.420 nan 0.000 0.267 291 P C -0.546 176.733 177.300 -0.035 0.000 1.205 291 P CA -0.131 62.950 63.100 -0.032 0.000 0.765 291 P CB 0.430 32.110 31.700 -0.034 0.000 0.828 292 R N 2.045 122.495 120.500 -0.084 0.000 2.697 292 R HA 0.096 4.435 4.340 -0.001 0.000 0.265 292 R C -0.598 175.679 176.300 -0.038 0.000 1.009 292 R CA 0.242 56.278 56.100 -0.107 0.000 1.099 292 R CB 0.124 30.207 30.300 -0.363 0.000 0.965 292 R HN 0.435 nan 8.270 nan 0.000 0.428 293 E N 1.062 121.309 120.200 0.077 0.000 2.176 293 E HA 0.070 4.419 4.350 -0.001 0.000 0.267 293 E C -1.249 175.499 176.600 0.246 0.000 0.893 293 E CA -0.782 55.688 56.400 0.117 0.000 0.761 293 E CB 1.828 31.576 29.700 0.081 0.000 1.133 293 E HN 0.598 nan 8.360 nan 0.000 0.409 294 E N 3.144 123.474 120.200 0.216 0.000 2.351 294 E HA -0.039 4.310 4.350 -0.001 0.000 0.266 294 E C -0.756 175.835 176.600 -0.015 0.000 1.031 294 E CA -0.025 56.463 56.400 0.146 0.000 0.911 294 E CB 0.486 30.229 29.700 0.073 0.000 0.986 294 E HN 0.170 nan 8.360 nan 0.000 0.446 295 Q N 3.922 123.721 119.800 -0.001 0.000 2.241 295 Q HA 0.100 4.439 4.340 -0.001 0.000 0.254 295 Q C 0.050 176.006 176.000 -0.072 0.000 0.917 295 Q CA -0.301 55.490 55.803 -0.019 0.000 0.919 295 Q CB 0.689 29.471 28.738 0.075 0.000 1.237 295 Q HN 0.753 nan 8.270 nan 0.000 0.434 296 Y N 1.015 121.330 120.300 0.024 0.000 2.425 296 Y HA -0.251 4.298 4.550 -0.001 0.000 0.285 296 Y C 1.214 177.105 175.900 -0.015 0.000 1.170 296 Y CA 1.149 59.253 58.100 0.007 0.000 1.304 296 Y CB -0.167 38.297 38.460 0.007 0.000 0.972 296 Y HN 0.583 nan 8.280 nan 0.000 0.558 297 N N -0.611 118.158 118.700 0.115 0.000 2.571 297 N HA -0.087 4.652 4.740 -0.001 0.000 0.189 297 N C 0.278 175.748 175.510 -0.068 0.000 1.154 297 N CA 1.010 54.080 53.050 0.034 0.000 0.907 297 N CB -0.294 38.212 38.487 0.032 0.000 0.977 297 N HN 0.046 nan 8.380 nan 0.000 0.449 298 S N -1.169 114.461 115.700 -0.116 0.000 3.682 298 S HA -0.152 4.317 4.470 -0.001 0.000 0.354 298 S C 0.078 174.379 174.600 -0.499 0.000 1.034 298 S CA 0.967 58.968 58.200 -0.331 0.000 1.084 298 S CB -2.359 60.611 63.200 -0.383 0.000 0.903 298 S HN 0.684 nan 8.310 nan 0.000 0.470 299 T N -2.134 112.310 114.554 -0.184 0.000 2.883 299 T HA 0.693 5.042 4.350 -0.001 0.000 0.296 299 T C -1.037 173.644 174.700 -0.033 0.000 1.117 299 T CA -0.858 61.175 62.100 -0.112 0.000 1.006 299 T CB 1.052 69.902 68.868 -0.030 0.000 1.191 299 T HN 0.028 nan 8.240 nan 0.000 0.508 300 Y N 0.928 121.335 120.300 0.179 0.000 2.383 300 Y HA 0.496 5.045 4.550 -0.001 0.000 0.344 300 Y C 0.999 176.961 175.900 0.104 0.000 0.986 300 Y CA -1.340 56.828 58.100 0.114 0.000 1.175 300 Y CB 0.859 39.366 38.460 0.079 0.000 1.152 300 Y HN 0.520 nan 8.280 nan 0.000 0.511 301 R N 3.784 124.460 120.500 0.293 0.000 2.235 301 R HA 0.474 4.813 4.340 -0.001 0.000 0.338 301 R C -1.607 174.812 176.300 0.197 0.000 1.087 301 R CA -0.298 55.936 56.100 0.224 0.000 0.948 301 R CB 0.062 30.472 30.300 0.184 0.000 1.099 301 R HN 0.491 nan 8.270 nan 0.000 0.483 302 V N 5.905 125.949 119.914 0.217 0.000 2.347 302 V HA 0.281 4.400 4.120 -0.001 0.000 0.280 302 V C 0.192 176.484 176.094 0.330 0.000 1.021 302 V CA -0.885 61.559 62.300 0.241 0.000 0.847 302 V CB 1.267 33.244 31.823 0.258 0.000 0.990 302 V HN 0.487 nan 8.190 nan 0.000 0.444 303 V N 1.801 121.833 119.914 0.196 0.000 2.483 303 V HA 0.823 4.943 4.120 -0.001 0.000 0.295 303 V C 0.051 176.032 176.094 -0.189 0.000 1.035 303 V CA -0.412 61.936 62.300 0.081 0.000 0.896 303 V CB 1.649 33.511 31.823 0.065 0.000 0.986 303 V HN 0.756 nan 8.190 nan 0.000 0.447 304 S N 2.889 118.254 115.700 -0.558 0.000 2.473 304 S HA 0.742 5.211 4.470 -0.001 0.000 0.307 304 S C -0.703 173.850 174.600 -0.079 0.000 1.094 304 S CA -0.479 57.400 58.200 -0.535 0.000 1.070 304 S CB 1.480 63.981 63.200 -1.165 0.000 1.019 304 S HN 0.808 nan 8.310 nan 0.000 0.480 305 V N 5.677 125.529 119.914 -0.103 0.000 2.435 305 V HA 0.562 4.682 4.120 -0.001 0.000 0.290 305 V C -0.444 175.435 176.094 -0.358 0.000 1.030 305 V CA -0.729 61.488 62.300 -0.139 0.000 0.881 305 V CB 1.304 33.053 31.823 -0.125 0.000 0.983 305 V HN 0.788 nan 8.190 nan 0.000 0.445 306 L N 5.784 126.662 121.223 -0.575 0.000 2.319 306 L HA 0.647 4.986 4.340 -0.001 0.000 0.281 306 L C 0.478 177.069 176.870 -0.465 0.000 1.005 306 L CA 0.135 54.515 54.840 -0.766 0.000 0.828 306 L CB 1.972 43.127 42.059 -1.508 0.000 1.227 306 L HN 0.835 nan 8.230 nan 0.000 0.415 307 T N 2.479 116.835 114.554 -0.330 0.000 2.907 307 T HA 0.581 4.930 4.350 -0.001 0.000 0.298 307 T C 0.125 174.695 174.700 -0.217 0.000 1.017 307 T CA -0.350 61.598 62.100 -0.254 0.000 1.118 307 T CB 1.086 69.845 68.868 -0.183 0.000 0.948 307 T HN 0.679 nan 8.240 nan 0.000 0.531 308 V N 1.628 121.400 119.914 -0.237 0.000 2.769 308 V HA 0.633 4.752 4.120 -0.001 0.000 0.312 308 V C -0.040 175.992 176.094 -0.102 0.000 1.058 308 V CA -1.490 60.733 62.300 -0.129 0.000 0.952 308 V CB 1.089 32.743 31.823 -0.280 0.000 1.019 308 V HN 0.951 nan 8.190 nan 0.000 0.445 309 L N 3.150 124.400 121.223 0.045 0.000 2.410 309 L HA 0.319 4.658 4.340 -0.001 0.000 0.273 309 L C 1.651 178.580 176.870 0.097 0.000 1.152 309 L CA -0.214 54.674 54.840 0.080 0.000 0.855 309 L CB 0.120 42.257 42.059 0.131 0.000 1.129 309 L HN 0.849 nan 8.230 nan 0.000 0.463 310 H N 1.019 120.132 119.070 0.073 0.000 2.297 310 H HA -0.266 4.289 4.556 -0.001 0.000 0.289 310 H C 1.880 177.301 175.328 0.156 0.000 1.105 310 H CA 2.138 58.242 56.048 0.093 0.000 1.219 310 H CB -0.046 29.751 29.762 0.058 0.000 1.351 310 H HN 0.557 nan 8.280 nan 0.000 0.481 311 Q N 0.453 120.412 119.800 0.265 0.000 2.245 311 Q HA -0.072 4.267 4.340 -0.001 0.000 0.201 311 Q C 1.227 177.338 176.000 0.184 0.000 0.955 311 Q CA 1.285 57.211 55.803 0.204 0.000 0.870 311 Q CB 0.032 28.865 28.738 0.157 0.000 0.945 311 Q HN 0.506 nan 8.270 nan 0.000 0.461 312 D N -0.917 119.610 120.400 0.212 0.000 2.117 312 D HA -0.182 4.457 4.640 -0.001 0.000 0.197 312 D C 1.234 177.717 176.300 0.306 0.000 0.987 312 D CA 1.121 55.263 54.000 0.237 0.000 0.829 312 D CB -0.391 40.583 40.800 0.289 0.000 0.961 312 D HN 0.391 nan 8.370 nan 0.000 0.460 313 W N 1.265 122.659 121.300 0.157 0.000 2.378 313 W HA -0.099 4.560 4.660 -0.002 0.000 0.313 313 W C 1.621 178.192 176.519 0.085 0.000 1.197 313 W CA 0.777 58.191 57.345 0.114 0.000 1.304 313 W CB -0.401 29.030 29.460 -0.047 0.000 1.148 313 W HN 0.004 nan 8.180 nan 0.000 0.494 314 L N 1.240 122.569 121.223 0.176 0.000 2.079 314 L HA -0.271 4.069 4.340 -0.001 0.000 0.210 314 L C 1.447 178.311 176.870 -0.011 0.000 1.081 314 L CA 1.371 56.247 54.840 0.060 0.000 0.752 314 L CB -1.069 41.047 42.059 0.096 0.000 0.896 314 L HN -0.059 nan 8.230 nan 0.000 0.433 315 N N 0.257 118.970 118.700 0.021 0.000 2.421 315 N HA 0.058 4.798 4.740 -0.001 0.000 0.201 315 N C 1.329 176.809 175.510 -0.050 0.000 1.198 315 N CA 0.879 53.932 53.050 0.004 0.000 0.838 315 N CB 0.483 38.993 38.487 0.037 0.000 1.011 315 N HN 0.398 nan 8.380 nan 0.000 0.463 316 G N 0.493 109.209 108.800 -0.140 0.000 2.189 316 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.267 316 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.267 316 G C 0.117 174.932 174.900 -0.142 0.000 0.975 316 G CA 0.082 45.067 45.100 -0.191 0.000 0.644 316 G HN 0.294 nan 8.290 nan 0.000 0.537 317 K N 1.139 121.485 120.400 -0.090 0.000 2.559 317 K HA 0.107 4.426 4.320 -0.001 0.000 0.279 317 K C 0.429 176.942 176.600 -0.146 0.000 0.967 317 K CA 0.640 56.850 56.287 -0.128 0.000 1.000 317 K CB 0.553 32.940 32.500 -0.188 0.000 0.890 317 K HN 0.649 nan 8.250 nan 0.000 0.501 318 E N 1.934 122.027 120.200 -0.178 0.000 2.197 318 E HA 0.196 4.545 4.350 -0.001 0.000 0.281 318 E C -0.952 175.581 176.600 -0.111 0.000 0.995 318 E CA -0.554 55.817 56.400 -0.049 0.000 0.808 318 E CB 0.664 30.355 29.700 -0.015 0.000 1.093 318 E HN 0.316 nan 8.360 nan 0.000 0.394 319 Y N 1.828 122.228 120.300 0.168 0.000 2.402 319 Y HA 0.241 4.790 4.550 -0.002 0.000 0.332 319 Y C 0.216 176.294 175.900 0.296 0.000 0.960 319 Y CA -0.675 57.592 58.100 0.280 0.000 1.228 319 Y CB 1.211 39.887 38.460 0.360 0.000 1.120 319 Y HN 0.285 nan 8.280 nan 0.000 0.491 320 K N 2.934 123.563 120.400 0.382 0.000 2.211 320 K HA 0.505 4.824 4.320 -0.001 0.000 0.275 320 K C -1.104 175.592 176.600 0.160 0.000 1.024 320 K CA -0.514 55.935 56.287 0.270 0.000 0.887 320 K CB 0.783 33.424 32.500 0.236 0.000 1.084 320 K HN 0.762 nan 8.250 nan 0.000 0.463 321 c N 6.019 124.537 118.600 -0.136 0.000 2.251 321 c HA 0.354 4.923 4.570 -0.001 0.000 0.323 321 c C -0.429 173.516 174.090 -0.243 0.000 1.241 321 c CA -0.775 55.208 56.329 -0.577 0.000 1.601 321 c CB -0.445 41.586 42.510 -0.800 0.000 2.251 321 c HN 0.818 nan 8.230 nan 0.000 0.488 322 K N 6.046 126.357 120.400 -0.150 0.000 2.268 322 K HA 0.454 4.774 4.320 -0.001 0.000 0.276 322 K C -0.758 175.753 176.600 -0.148 0.000 1.080 322 K CA -0.254 55.995 56.287 -0.063 0.000 0.910 322 K CB 0.897 33.461 32.500 0.107 0.000 1.163 322 K HN 0.658 nan 8.250 nan 0.000 0.465 323 V N 3.060 122.854 119.914 -0.201 0.000 2.498 323 V HA 0.218 4.337 4.120 -0.001 0.000 0.279 323 V C -0.062 175.891 176.094 -0.236 0.000 1.048 323 V CA -0.353 61.748 62.300 -0.331 0.000 0.967 323 V CB 1.469 33.089 31.823 -0.339 0.000 0.988 323 V HN 0.741 nan 8.190 nan 0.000 0.473 324 S N 4.960 120.506 115.700 -0.258 0.000 2.526 324 S HA 0.656 5.125 4.470 -0.001 0.000 0.293 324 S C -0.626 173.881 174.600 -0.154 0.000 1.092 324 S CA -0.782 57.324 58.200 -0.156 0.000 0.980 324 S CB 1.528 64.668 63.200 -0.099 0.000 1.048 324 S HN 0.921 nan 8.310 nan 0.000 0.483 325 N N 1.060 119.699 118.700 -0.102 0.000 3.049 325 N HA 0.132 4.872 4.740 -0.001 0.000 0.244 325 N C -0.699 174.782 175.510 -0.048 0.000 1.203 325 N CA -0.444 52.559 53.050 -0.079 0.000 0.945 325 N CB 1.105 39.538 38.487 -0.090 0.000 1.616 325 N HN 0.426 nan 8.380 nan 0.000 0.505 326 K N 0.771 121.155 120.400 -0.027 0.000 2.365 326 K HA 0.162 4.481 4.320 -0.001 0.000 0.197 326 K C 1.234 177.827 176.600 -0.010 0.000 1.042 326 K CA 0.687 56.964 56.287 -0.016 0.000 0.987 326 K CB 0.140 32.636 32.500 -0.007 0.000 0.779 326 K HN 0.531 nan 8.250 nan 0.000 0.484 327 A N 1.545 124.361 122.820 -0.006 0.000 2.223 327 A HA 0.109 4.429 4.320 -0.001 0.000 0.222 327 A C 0.036 177.611 177.584 -0.016 0.000 1.317 327 A CA 0.333 52.368 52.037 -0.003 0.000 0.985 327 A CB -0.608 18.397 19.000 0.009 0.000 0.858 327 A HN 0.260 nan 8.150 nan 0.000 0.496 328 L N -1.913 119.295 121.223 -0.024 0.000 2.643 328 L HA 0.487 4.827 4.340 -0.001 0.000 0.257 328 L C -2.410 174.440 176.870 -0.032 0.000 0.922 328 L CA -1.014 53.806 54.840 -0.033 0.000 0.909 328 L CB 1.664 43.693 42.059 -0.050 0.000 1.424 328 L HN 0.002 nan 8.230 nan 0.000 0.422 329 P HA 0.209 nan 4.420 nan 0.000 0.216 329 P C -0.111 177.171 177.300 -0.031 0.000 1.154 329 P CA 0.802 63.886 63.100 -0.027 0.000 0.857 329 P CB 0.530 32.216 31.700 -0.024 0.000 0.787 330 A N 0.364 123.162 122.820 -0.037 0.000 2.386 330 A HA 0.663 4.982 4.320 -0.001 0.000 0.311 330 A C -2.795 174.759 177.584 -0.051 0.000 1.068 330 A CA -1.906 50.108 52.037 -0.039 0.000 0.743 330 A CB 0.440 19.419 19.000 -0.035 0.000 1.258 330 A HN -0.090 nan 8.150 nan 0.000 0.429 331 P HA 0.239 nan 4.420 nan 0.000 0.263 331 P C -0.374 176.884 177.300 -0.069 0.000 1.195 331 P CA 0.241 63.303 63.100 -0.064 0.000 0.762 331 P CB 0.046 31.718 31.700 -0.046 0.000 0.799 332 I N -0.566 119.951 120.570 -0.089 0.000 2.428 332 I HA 0.392 4.561 4.170 -0.001 0.000 0.289 332 I C -0.062 176.002 176.117 -0.088 0.000 1.019 332 I CA -0.094 61.151 61.300 -0.091 0.000 1.351 332 I CB 0.899 38.834 38.000 -0.109 0.000 1.412 332 I HN 0.183 nan 8.210 nan 0.000 0.513 333 E N 5.701 125.857 120.200 -0.073 0.000 2.171 333 E HA 0.486 4.835 4.350 -0.001 0.000 0.271 333 E C -1.002 175.563 176.600 -0.059 0.000 0.916 333 E CA -1.047 55.318 56.400 -0.058 0.000 0.774 333 E CB 1.444 31.112 29.700 -0.052 0.000 1.128 333 E HN 0.501 nan 8.360 nan 0.000 0.403 334 K N 1.859 122.226 120.400 -0.055 0.000 2.316 334 K HA 0.502 4.821 4.320 -0.001 0.000 0.251 334 K C -0.763 175.846 176.600 0.014 0.000 0.934 334 K CA -0.714 55.551 56.287 -0.037 0.000 0.802 334 K CB 2.277 34.739 32.500 -0.062 0.000 1.171 334 K HN 0.375 nan 8.250 nan 0.000 0.426 335 T N 2.553 117.129 114.554 0.036 0.000 2.861 335 T HA 0.645 4.994 4.350 -0.001 0.000 0.287 335 T C -0.035 174.731 174.700 0.110 0.000 1.003 335 T CA -0.737 61.416 62.100 0.087 0.000 0.977 335 T CB 0.917 69.820 68.868 0.058 0.000 0.996 335 T HN 0.644 nan 8.240 nan 0.000 0.448 336 I N -0.083 120.602 120.570 0.192 0.000 2.969 336 I HA 0.945 5.114 4.170 -0.001 0.000 0.307 336 I C -0.571 175.683 176.117 0.229 0.000 1.149 336 I CA -0.855 60.569 61.300 0.208 0.000 1.008 336 I CB 2.552 40.696 38.000 0.240 0.000 1.232 336 I HN 0.727 nan 8.210 nan 0.000 0.435 337 S N 1.894 117.644 115.700 0.083 0.000 2.656 337 S HA 0.514 4.983 4.470 -0.001 0.000 0.273 337 S C -0.861 173.450 174.600 -0.481 0.000 1.168 337 S CA -1.065 57.014 58.200 -0.202 0.000 0.817 337 S CB 1.269 64.389 63.200 -0.134 0.000 1.146 337 S HN 0.966 nan 8.310 nan 0.000 0.475 338 K N 0.780 120.592 120.400 -0.980 0.000 2.355 338 K HA 0.585 4.904 4.320 -0.001 0.000 0.270 338 K C 0.191 176.652 176.600 -0.231 0.000 1.003 338 K CA 0.208 56.067 56.287 -0.713 0.000 0.957 338 K CB 0.257 32.176 32.500 -0.969 0.000 0.939 338 K HN 0.917 nan 8.250 nan 0.000 0.482 339 A N 3.705 126.487 122.820 -0.063 0.000 2.425 339 A HA 0.212 4.531 4.320 -0.001 0.000 0.249 339 A C -0.454 177.146 177.584 0.026 0.000 1.084 339 A CA -0.311 51.733 52.037 0.011 0.000 0.781 339 A CB 0.163 19.199 19.000 0.060 0.000 1.019 339 A HN 0.739 nan 8.150 nan 0.000 0.490 340 K N 0.287 120.720 120.400 0.054 0.000 2.276 340 K HA 0.555 4.874 4.320 -0.001 0.000 0.259 340 K C 0.431 177.148 176.600 0.195 0.000 1.001 340 K CA 1.336 57.676 56.287 0.088 0.000 0.927 340 K CB 0.755 33.291 32.500 0.060 0.000 0.969 340 K HN 1.503 nan 8.250 nan 0.000 0.490 341 G N 1.025 109.950 108.800 0.210 0.000 2.326 341 G HA2 0.111 4.071 3.960 -0.001 0.000 0.299 341 G HA3 0.111 4.071 3.960 -0.001 0.000 0.299 341 G C -1.743 173.313 174.900 0.261 0.000 1.643 341 G CA -1.078 44.196 45.100 0.291 0.000 0.916 341 G HN 0.456 nan 8.290 nan 0.000 0.700 342 Q N 2.158 122.015 119.800 0.095 0.000 2.244 342 Q HA 0.464 4.803 4.340 -0.001 0.000 0.278 342 Q C -1.993 174.137 176.000 0.216 0.000 1.093 342 Q CA -0.747 55.120 55.803 0.107 0.000 0.916 342 Q CB 0.484 29.239 28.738 0.029 0.000 1.159 342 Q HN 0.388 nan 8.270 nan 0.000 0.384 343 P HA 0.090 nan 4.420 nan 0.000 0.269 343 P C -1.047 176.432 177.300 0.298 0.000 1.209 343 P CA 0.214 63.530 63.100 0.360 0.000 0.776 343 P CB 0.649 32.506 31.700 0.262 0.000 0.876 344 R N 1.422 122.134 120.500 0.355 0.000 2.686 344 R HA 0.307 4.646 4.340 -0.001 0.000 0.286 344 R C -0.198 176.217 176.300 0.192 0.000 0.969 344 R CA -0.915 55.322 56.100 0.228 0.000 0.898 344 R CB 1.840 32.247 30.300 0.178 0.000 1.183 344 R HN 0.508 nan 8.270 nan 0.000 0.456 345 E N 4.660 124.939 120.200 0.131 0.000 2.328 345 E HA 0.072 4.421 4.350 -0.001 0.000 0.265 345 E C -1.904 174.713 176.600 0.028 0.000 1.057 345 E CA -1.695 54.754 56.400 0.080 0.000 0.916 345 E CB 0.577 30.323 29.700 0.077 0.000 0.993 345 E HN 0.155 nan 8.360 nan 0.000 0.446 346 P HA -0.070 nan 4.420 nan 0.000 0.262 346 P C -0.971 176.287 177.300 -0.069 0.000 1.182 346 P CA 0.288 63.361 63.100 -0.044 0.000 0.761 346 P CB 0.562 32.109 31.700 -0.255 0.000 0.795 347 Q N 1.875 121.645 119.800 -0.050 0.000 2.257 347 Q HA 0.434 4.773 4.340 -0.001 0.000 0.255 347 Q C -0.413 175.352 176.000 -0.391 0.000 0.920 347 Q CA -0.711 54.964 55.803 -0.215 0.000 0.927 347 Q CB 1.729 30.409 28.738 -0.095 0.000 1.229 347 Q HN 0.200 nan 8.270 nan 0.000 0.433 348 V N 4.142 123.680 119.914 -0.627 0.000 2.448 348 V HA 0.480 4.599 4.120 -0.001 0.000 0.295 348 V C -1.192 174.480 176.094 -0.703 0.000 1.025 348 V CA -0.727 61.260 62.300 -0.521 0.000 0.859 348 V CB 0.887 32.500 31.823 -0.351 0.000 0.988 348 V HN 0.595 nan 8.190 nan 0.000 0.431 349 Y N 1.644 121.916 120.300 -0.047 0.000 2.421 349 Y HA 0.610 5.160 4.550 -0.001 0.000 0.339 349 Y C 0.484 176.397 175.900 0.021 0.000 0.996 349 Y CA -0.957 57.138 58.100 -0.008 0.000 1.046 349 Y CB 2.265 40.728 38.460 0.004 0.000 1.226 349 Y HN 0.663 nan 8.280 nan 0.000 0.445 350 T N 1.745 116.418 114.554 0.198 0.000 2.829 350 T HA 0.827 5.177 4.350 -0.001 0.000 0.282 350 T C -0.825 174.003 174.700 0.215 0.000 0.990 350 T CA -0.770 61.453 62.100 0.204 0.000 1.028 350 T CB 0.756 69.738 68.868 0.189 0.000 0.951 350 T HN 0.513 nan 8.240 nan 0.000 0.460 351 L N 4.209 125.556 121.223 0.208 0.000 2.356 351 L HA 0.526 4.865 4.340 -0.001 0.000 0.277 351 L C -2.238 174.675 176.870 0.072 0.000 0.996 351 L CA -2.515 52.411 54.840 0.143 0.000 0.822 351 L CB 2.072 44.213 42.059 0.136 0.000 1.256 351 L HN 0.460 nan 8.230 nan 0.000 0.413 352 P HA 0.248 nan 4.420 nan 0.000 0.274 352 P C -2.634 174.518 177.300 -0.246 0.000 1.260 352 P CA -1.427 61.590 63.100 -0.139 0.000 0.793 352 P CB -0.518 31.223 31.700 0.068 0.000 1.048 353 P HA 0.056 nan 4.420 nan 0.000 0.268 353 P C 0.235 177.428 177.300 -0.178 0.000 1.205 353 P CA 0.124 63.003 63.100 -0.369 0.000 0.771 353 P CB 0.126 31.494 31.700 -0.553 0.000 0.858 354 S N 1.920 117.551 115.700 -0.116 0.000 2.558 354 S HA -0.042 4.427 4.470 -0.001 0.000 0.288 354 S C 1.579 176.152 174.600 -0.045 0.000 1.318 354 S CA -0.269 57.895 58.200 -0.059 0.000 1.056 354 S CB 0.196 63.364 63.200 -0.054 0.000 0.853 354 S HN 0.488 nan 8.310 nan 0.000 0.505 355 R N 2.700 123.194 120.500 -0.009 0.000 2.193 355 R HA -0.054 4.285 4.340 -0.001 0.000 0.229 355 R C 0.772 177.071 176.300 -0.002 0.000 1.110 355 R CA 1.749 57.856 56.100 0.010 0.000 0.988 355 R CB -0.482 29.836 30.300 0.030 0.000 0.871 355 R HN 0.488 nan 8.270 nan 0.000 0.458 356 D N 1.190 121.582 120.400 -0.014 0.000 2.263 356 D HA -0.166 4.474 4.640 -0.001 0.000 0.208 356 D C 1.436 177.719 176.300 -0.027 0.000 0.971 356 D CA 1.196 55.185 54.000 -0.018 0.000 0.867 356 D CB -0.078 40.709 40.800 -0.021 0.000 0.929 356 D HN 0.537 nan 8.370 nan 0.000 0.492 357 E N -0.314 119.859 120.200 -0.045 0.000 2.427 357 E HA 0.020 4.370 4.350 -0.001 0.000 0.196 357 E C 0.963 177.536 176.600 -0.044 0.000 1.028 357 E CA 0.012 56.377 56.400 -0.059 0.000 0.864 357 E CB 0.089 29.730 29.700 -0.100 0.000 0.813 357 E HN 0.237 nan 8.360 nan 0.000 0.514 358 L N 0.786 121.998 121.223 -0.019 0.000 2.715 358 L HA 0.069 4.408 4.340 -0.001 0.000 0.238 358 L C 1.560 178.439 176.870 0.015 0.000 1.212 358 L CA 0.363 55.209 54.840 0.010 0.000 1.017 358 L CB 0.025 42.115 42.059 0.053 0.000 1.269 358 L HN 0.171 nan 8.230 nan 0.000 0.452 359 T N -5.277 109.277 114.554 -0.000 0.000 2.990 359 T HA 0.163 4.512 4.350 -0.001 0.000 0.250 359 T C 0.988 175.685 174.700 -0.004 0.000 1.041 359 T CA -0.344 61.757 62.100 0.002 0.000 1.010 359 T CB 0.389 69.256 68.868 -0.002 0.000 1.003 359 T HN -0.034 nan 8.240 nan 0.000 0.499 360 K N 2.581 122.973 120.400 -0.014 0.000 2.098 360 K HA 0.322 4.641 4.320 -0.001 0.000 0.244 360 K C 0.442 177.035 176.600 -0.013 0.000 1.014 360 K CA -0.196 56.080 56.287 -0.018 0.000 0.917 360 K CB 0.577 33.057 32.500 -0.033 0.000 1.072 360 K HN 0.330 nan 8.250 nan 0.000 0.477 361 N N -0.598 118.094 118.700 -0.013 0.000 2.236 361 N HA -0.054 4.685 4.740 -0.001 0.000 0.196 361 N C -0.311 175.193 175.510 -0.008 0.000 1.114 361 N CA 0.168 53.217 53.050 -0.003 0.000 0.859 361 N CB 0.534 39.022 38.487 0.001 0.000 0.982 361 N HN 0.346 nan 8.380 nan 0.000 0.493 362 Q N 0.594 120.376 119.800 -0.029 0.000 2.353 362 Q HA 0.534 4.873 4.340 -0.001 0.000 0.268 362 Q C -0.959 174.989 176.000 -0.087 0.000 1.045 362 Q CA -1.104 54.668 55.803 -0.053 0.000 0.811 362 Q CB 3.176 31.879 28.738 -0.058 0.000 1.305 362 Q HN 0.146 nan 8.270 nan 0.000 0.447 363 V N -1.452 118.383 119.914 -0.132 0.000 3.046 363 V HA 0.739 4.859 4.120 -0.001 0.000 0.316 363 V C -0.451 175.472 176.094 -0.284 0.000 1.104 363 V CA -0.742 61.433 62.300 -0.208 0.000 1.006 363 V CB 2.185 33.846 31.823 -0.271 0.000 1.058 363 V HN 0.650 nan 8.190 nan 0.000 0.440 364 S N 2.873 118.389 115.700 -0.306 0.000 2.456 364 S HA 0.715 5.185 4.470 -0.001 0.000 0.316 364 S C -0.468 173.906 174.600 -0.376 0.000 1.089 364 S CA -0.536 57.485 58.200 -0.298 0.000 1.101 364 S CB 0.723 63.804 63.200 -0.199 0.000 0.995 364 S HN 0.661 nan 8.310 nan 0.000 0.468 365 L N 2.892 123.841 121.223 -0.457 0.000 2.307 365 L HA 0.560 4.899 4.340 -0.001 0.000 0.282 365 L C 0.168 176.929 176.870 -0.182 0.000 1.051 365 L CA -0.540 54.047 54.840 -0.423 0.000 0.804 365 L CB 1.306 42.998 42.059 -0.611 0.000 1.197 365 L HN 0.433 nan 8.230 nan 0.000 0.431 366 T N 1.301 115.919 114.554 0.108 0.000 2.807 366 T HA 0.251 4.600 4.350 -0.001 0.000 0.279 366 T C -0.797 174.212 174.700 0.515 0.000 0.993 366 T CA -0.312 61.983 62.100 0.325 0.000 0.970 366 T CB 1.510 70.522 68.868 0.240 0.000 0.950 366 T HN 0.635 nan 8.240 nan 0.000 0.441 367 c N 5.913 124.851 118.600 0.563 0.000 2.264 367 c HA 0.678 5.247 4.570 -0.001 0.000 0.322 367 c C -0.205 174.001 174.090 0.193 0.000 1.210 367 c CA -0.969 55.508 56.329 0.246 0.000 1.539 367 c CB -1.421 41.022 42.510 -0.111 0.000 2.167 367 c HN 0.825 nan 8.230 nan 0.000 0.463 368 L N 7.627 128.927 121.223 0.128 0.000 2.305 368 L HA 0.727 5.066 4.340 -0.001 0.000 0.281 368 L C -0.574 176.276 176.870 -0.032 0.000 1.085 368 L CA 0.468 55.244 54.840 -0.106 0.000 0.813 368 L CB 1.265 43.279 42.059 -0.074 0.000 1.157 368 L HN 0.487 nan 8.230 nan 0.000 0.436 369 V N 5.779 125.677 119.914 -0.026 0.000 2.569 369 V HA 0.628 4.747 4.120 -0.001 0.000 0.301 369 V C -0.627 175.624 176.094 0.262 0.000 1.044 369 V CA -0.688 61.638 62.300 0.043 0.000 0.874 369 V CB 1.751 33.550 31.823 -0.041 0.000 1.002 369 V HN 0.917 nan 8.190 nan 0.000 0.424 370 K N 2.255 122.812 120.400 0.262 0.000 2.536 370 K HA 0.809 5.128 4.320 -0.001 0.000 0.269 370 K C 0.386 177.120 176.600 0.223 0.000 0.965 370 K CA -0.371 56.087 56.287 0.284 0.000 0.860 370 K CB 2.083 34.685 32.500 0.171 0.000 1.423 370 K HN 1.162 nan 8.250 nan 0.000 0.438 371 G N 0.709 109.577 108.800 0.112 0.000 2.137 371 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.237 371 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.237 371 G C -0.416 174.543 174.900 0.098 0.000 1.002 371 G CA 0.552 45.691 45.100 0.065 0.000 0.702 371 G HN 0.723 nan 8.290 nan 0.000 0.515 372 F N -1.113 118.880 119.950 0.071 0.000 2.458 372 F HA 0.876 5.402 4.527 -0.001 0.000 0.330 372 F C -0.409 175.544 175.800 0.254 0.000 1.082 372 F CA -2.362 55.627 58.000 -0.017 0.000 0.995 372 F CB 1.439 40.238 39.000 -0.335 0.000 1.170 372 F HN 0.153 nan 8.300 nan 0.000 0.478 373 Y N 3.816 124.318 120.300 0.336 0.000 2.482 373 Y HA 0.474 5.023 4.550 -0.001 0.000 0.334 373 Y C -2.830 173.355 175.900 0.475 0.000 1.091 373 Y CA -2.254 56.090 58.100 0.406 0.000 1.027 373 Y CB 2.435 41.042 38.460 0.245 0.000 1.306 373 Y HN 0.537 nan 8.280 nan 0.000 0.446 374 P HA 0.091 nan 4.420 nan 0.000 0.293 374 P C 0.259 177.545 177.300 -0.023 0.000 1.298 374 P CA 0.215 62.998 63.100 -0.529 0.000 0.757 374 P CB 0.940 32.388 31.700 -0.420 0.000 1.262 375 S N -2.367 113.090 115.700 -0.405 0.000 2.489 375 S HA -0.052 4.417 4.470 -0.001 0.000 0.228 375 S C 0.283 174.864 174.600 -0.031 0.000 0.995 375 S CA 0.151 58.122 58.200 -0.382 0.000 0.934 375 S CB -1.188 61.373 63.200 -1.066 0.000 0.771 375 S HN 0.336 nan 8.310 nan 0.000 0.522 376 D N 1.969 122.334 120.400 -0.059 0.000 2.402 376 D HA 0.386 5.026 4.640 -0.001 0.000 0.268 376 D C -0.296 175.979 176.300 -0.042 0.000 1.294 376 D CA 0.601 54.570 54.000 -0.053 0.000 0.945 376 D CB 0.104 40.864 40.800 -0.067 0.000 1.112 376 D HN 0.463 nan 8.370 nan 0.000 0.517 377 I N -0.027 120.501 120.570 -0.070 0.000 3.093 377 I HA 0.596 4.765 4.170 -0.001 0.000 0.308 377 I C -1.701 174.350 176.117 -0.111 0.000 1.303 377 I CA -0.949 60.278 61.300 -0.122 0.000 0.975 377 I CB 1.863 39.669 38.000 -0.324 0.000 1.286 377 I HN 0.344 nan 8.210 nan 0.000 0.459 378 A N 4.548 127.297 122.820 -0.117 0.000 2.381 378 A HA 0.782 5.101 4.320 -0.001 0.000 0.299 378 A C -1.814 175.700 177.584 -0.118 0.000 1.049 378 A CA -0.432 51.558 52.037 -0.079 0.000 0.715 378 A CB 1.563 20.540 19.000 -0.037 0.000 1.222 378 A HN 0.365 nan 8.150 nan 0.000 0.428 379 V N 1.792 121.639 119.914 -0.113 0.000 2.735 379 V HA 0.735 4.854 4.120 -0.001 0.000 0.310 379 V C -0.121 175.821 176.094 -0.252 0.000 1.061 379 V CA -0.481 61.693 62.300 -0.209 0.000 0.913 379 V CB 1.692 33.390 31.823 -0.208 0.000 1.005 379 V HN 1.036 nan 8.190 nan 0.000 0.428 380 E N 1.360 121.322 120.200 -0.397 0.000 2.454 380 E HA 0.571 4.920 4.350 -0.001 0.000 0.279 380 E C -2.010 174.303 176.600 -0.479 0.000 1.029 380 E CA -0.703 55.432 56.400 -0.441 0.000 0.831 380 E CB 2.652 32.302 29.700 -0.084 0.000 1.405 380 E HN 0.585 nan 8.360 nan 0.000 0.463 381 W N 1.087 122.186 121.300 -0.336 0.000 2.950 381 W HA 0.407 5.066 4.660 -0.001 0.000 0.340 381 W C -0.612 175.946 176.519 0.065 0.000 1.139 381 W CA -0.366 56.922 57.345 -0.096 0.000 1.188 381 W CB 1.599 31.020 29.460 -0.065 0.000 1.426 381 W HN 0.297 nan 8.180 nan 0.000 0.531 382 E N 0.386 120.811 120.200 0.375 0.000 2.392 382 E HA 0.620 4.970 4.350 -0.001 0.000 0.279 382 E C -1.692 175.062 176.600 0.256 0.000 0.964 382 E CA -0.965 55.590 56.400 0.258 0.000 0.777 382 E CB 1.935 31.728 29.700 0.155 0.000 1.249 382 E HN 0.130 nan 8.360 nan 0.000 0.449 383 S N 1.243 117.024 115.700 0.136 0.000 2.672 383 S HA 0.386 4.855 4.470 -0.001 0.000 0.291 383 S C -0.255 174.306 174.600 -0.065 0.000 1.145 383 S CA -0.229 57.937 58.200 -0.057 0.000 1.013 383 S CB 0.162 63.194 63.200 -0.279 0.000 1.017 383 S HN 0.779 nan 8.310 nan 0.000 0.487 384 N N 3.218 121.869 118.700 -0.082 0.000 2.738 384 N HA -0.182 4.557 4.740 -0.001 0.000 0.249 384 N C 0.780 176.279 175.510 -0.018 0.000 1.047 384 N CA 1.882 54.896 53.050 -0.059 0.000 0.707 384 N CB -1.244 37.191 38.487 -0.087 0.000 0.937 384 N HN 1.522 nan 8.380 nan 0.000 0.545 385 G N -1.925 106.877 108.800 0.004 0.000 2.196 385 G HA2 -0.358 3.601 3.960 -0.001 0.000 0.268 385 G HA3 -0.358 3.601 3.960 -0.001 0.000 0.268 385 G C -0.189 174.726 174.900 0.026 0.000 0.975 385 G CA 0.958 46.067 45.100 0.015 0.000 0.648 385 G HN 0.588 nan 8.290 nan 0.000 0.538 386 Q N 0.438 120.258 119.800 0.034 0.000 2.266 386 Q HA 0.496 4.835 4.340 -0.001 0.000 0.261 386 Q C -2.353 173.701 176.000 0.091 0.000 0.985 386 Q CA -2.173 53.661 55.803 0.052 0.000 0.873 386 Q CB 2.100 30.863 28.738 0.043 0.000 1.306 386 Q HN 0.267 nan 8.270 nan 0.000 0.447 387 P HA 0.072 nan 4.420 nan 0.000 0.271 387 P C -0.556 176.862 177.300 0.196 0.000 1.216 387 P CA -0.104 63.094 63.100 0.163 0.000 0.776 387 P CB 0.880 32.671 31.700 0.152 0.000 0.881 388 E N 2.836 123.204 120.200 0.281 0.000 2.081 388 E HA 0.176 4.525 4.350 -0.001 0.000 0.276 388 E C 0.285 177.110 176.600 0.376 0.000 0.950 388 E CA -0.391 56.189 56.400 0.300 0.000 0.776 388 E CB 0.590 30.505 29.700 0.358 0.000 1.094 388 E HN 0.324 nan 8.360 nan 0.000 0.402 389 N N 1.845 120.679 118.700 0.223 0.000 2.230 389 N HA -0.029 4.711 4.740 -0.001 0.000 0.202 389 N C 0.086 175.546 175.510 -0.084 0.000 1.119 389 N CA 0.081 53.202 53.050 0.118 0.000 0.851 389 N CB 0.261 38.764 38.487 0.026 0.000 0.990 389 N HN 0.396 nan 8.380 nan 0.000 0.497 390 N N 1.100 119.808 118.700 0.014 0.000 3.331 390 N HA 0.006 4.745 4.740 -0.001 0.000 0.303 390 N C -1.221 174.262 175.510 -0.045 0.000 1.326 390 N CA -0.201 52.811 53.050 -0.062 0.000 1.207 390 N CB -0.026 38.434 38.487 -0.045 0.000 1.477 390 N HN 0.136 nan 8.380 nan 0.000 0.541 391 Y N -0.889 119.383 120.300 -0.046 0.000 2.553 391 Y HA 0.625 5.174 4.550 -0.001 0.000 0.347 391 Y C -1.414 174.502 175.900 0.027 0.000 1.019 391 Y CA -1.221 56.848 58.100 -0.052 0.000 1.032 391 Y CB 1.013 39.459 38.460 -0.024 0.000 1.284 391 Y HN -0.219 nan 8.280 nan 0.000 0.466 392 K N 1.573 122.116 120.400 0.238 0.000 2.435 392 K HA 0.674 4.993 4.320 -0.001 0.000 0.251 392 K C -1.468 175.304 176.600 0.287 0.000 0.954 392 K CA -0.896 55.502 56.287 0.185 0.000 0.820 392 K CB 2.362 34.906 32.500 0.074 0.000 1.292 392 K HN 0.904 nan 8.250 nan 0.000 0.436 393 T N 1.102 115.802 114.554 0.243 0.000 2.881 393 T HA 0.219 4.568 4.350 -0.001 0.000 0.291 393 T C -0.220 174.577 174.700 0.162 0.000 0.990 393 T CA -0.725 61.518 62.100 0.239 0.000 0.976 393 T CB 1.331 70.348 68.868 0.249 0.000 0.970 393 T HN 0.681 nan 8.240 nan 0.000 0.438 394 T N 2.440 117.097 114.554 0.171 0.000 2.903 394 T HA 0.357 4.706 4.350 -0.001 0.000 0.314 394 T C -2.395 172.356 174.700 0.084 0.000 1.078 394 T CA -1.241 60.932 62.100 0.122 0.000 1.114 394 T CB -0.187 68.773 68.868 0.153 0.000 0.987 394 T HN 0.193 nan 8.240 nan 0.000 0.548 395 P HA 0.300 nan 4.420 nan 0.000 0.271 395 P C -2.581 174.713 177.300 -0.011 0.000 1.233 395 P CA -1.478 61.634 63.100 0.020 0.000 0.789 395 P CB -0.826 30.878 31.700 0.008 0.000 0.951 396 P HA 0.134 nan 4.420 nan 0.000 0.275 396 P C -0.944 176.334 177.300 -0.036 0.000 1.227 396 P CA 0.126 63.223 63.100 -0.004 0.000 0.781 396 P CB 0.430 32.106 31.700 -0.039 0.000 0.906 397 V N 4.119 123.889 119.914 -0.240 0.000 2.448 397 V HA 0.212 4.331 4.120 -0.001 0.000 0.295 397 V C 0.161 176.195 176.094 -0.099 0.000 1.025 397 V CA -0.928 61.226 62.300 -0.244 0.000 0.859 397 V CB 1.621 33.070 31.823 -0.623 0.000 0.988 397 V HN 0.400 nan 8.190 nan 0.000 0.431 398 L N 4.423 125.645 121.223 -0.002 0.000 2.462 398 L HA 0.263 4.602 4.340 -0.001 0.000 0.272 398 L C 0.319 177.147 176.870 -0.070 0.000 1.166 398 L CA 1.003 55.691 54.840 -0.252 0.000 0.880 398 L CB 0.204 42.136 42.059 -0.212 0.000 1.142 398 L HN 0.672 nan 8.230 nan 0.000 0.473 399 D N 0.943 121.284 120.400 -0.098 0.000 2.466 399 D HA 0.209 4.849 4.640 -0.001 0.000 0.262 399 D C 0.977 177.244 176.300 -0.054 0.000 1.177 399 D CA 0.485 54.497 54.000 0.019 0.000 1.035 399 D CB 1.814 42.635 40.800 0.036 0.000 1.105 399 D HN 0.645 nan 8.370 nan 0.000 0.551 400 S N -0.294 115.386 115.700 -0.033 0.000 2.428 400 S HA -0.175 4.294 4.470 -0.001 0.000 0.230 400 S C 0.996 175.559 174.600 -0.061 0.000 1.014 400 S CA 1.044 59.219 58.200 -0.041 0.000 0.957 400 S CB -0.165 63.018 63.200 -0.028 0.000 0.784 400 S HN 0.536 nan 8.310 nan 0.000 0.499 401 D N 0.503 120.859 120.400 -0.073 0.000 2.349 401 D HA 0.250 4.889 4.640 -0.001 0.000 0.224 401 D C 1.430 177.654 176.300 -0.127 0.000 1.029 401 D CA 0.600 54.549 54.000 -0.085 0.000 0.879 401 D CB -0.698 40.061 40.800 -0.069 0.000 0.906 401 D HN 0.578 nan 8.370 nan 0.000 0.528 402 G N -0.004 108.697 108.800 -0.166 0.000 2.176 402 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.253 402 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.253 402 G C 0.439 175.154 174.900 -0.309 0.000 0.979 402 G CA 0.556 45.517 45.100 -0.232 0.000 0.641 402 G HN 0.866 nan 8.290 nan 0.000 0.530 403 S N -0.576 114.969 115.700 -0.259 0.000 2.681 403 S HA 0.832 5.302 4.470 -0.001 0.000 0.270 403 S C -0.063 174.229 174.600 -0.512 0.000 1.209 403 S CA -0.619 57.441 58.200 -0.233 0.000 0.988 403 S CB 1.438 64.579 63.200 -0.100 0.000 1.006 403 S HN 0.454 nan 8.310 nan 0.000 0.558 404 F N 0.546 120.243 119.950 -0.422 0.000 2.523 404 F HA 0.735 5.261 4.527 -0.001 0.000 0.329 404 F C -0.086 175.299 175.800 -0.691 0.000 1.061 404 F CA -1.027 56.578 58.000 -0.659 0.000 0.967 404 F CB 1.726 40.132 39.000 -0.990 0.000 1.218 404 F HN 0.750 nan 8.300 nan 0.000 0.480 405 F N 1.413 121.252 119.950 -0.184 0.000 2.613 405 F HA 0.884 5.410 4.527 -0.001 0.000 0.310 405 F C -2.027 173.897 175.800 0.207 0.000 1.085 405 F CA -1.419 56.600 58.000 0.032 0.000 0.945 405 F CB 1.370 40.351 39.000 -0.032 0.000 1.298 405 F HN 0.353 nan 8.300 nan 0.000 0.455 406 L N 0.310 121.693 121.223 0.268 0.000 2.502 406 L HA 0.745 5.085 4.340 -0.001 0.000 0.253 406 L C -2.095 174.903 176.870 0.212 0.000 1.070 406 L CA -1.645 53.284 54.840 0.148 0.000 0.871 406 L CB 1.244 43.397 42.059 0.157 0.000 1.487 406 L HN 0.766 nan 8.230 nan 0.000 0.408 407 Y N -1.016 119.428 120.300 0.240 0.000 2.562 407 Y HA 0.779 5.328 4.550 -0.001 0.000 0.343 407 Y C -0.021 176.002 175.900 0.205 0.000 1.025 407 Y CA -0.470 57.773 58.100 0.238 0.000 1.082 407 Y CB 2.554 41.157 38.460 0.238 0.000 1.264 407 Y HN 0.750 nan 8.280 nan 0.000 0.478 408 S N 2.170 118.125 115.700 0.425 0.000 2.561 408 S HA 0.427 4.897 4.470 -0.001 0.000 0.303 408 S C -1.321 173.572 174.600 0.488 0.000 1.110 408 S CA -0.836 57.630 58.200 0.444 0.000 1.034 408 S CB 0.558 64.031 63.200 0.456 0.000 1.010 408 S HN 0.581 nan 8.310 nan 0.000 0.482 409 K N 4.322 124.905 120.400 0.305 0.000 2.265 409 K HA 0.508 4.827 4.320 -0.001 0.000 0.267 409 K C -1.320 175.208 176.600 -0.120 0.000 0.994 409 K CA -0.747 55.590 56.287 0.083 0.000 0.860 409 K CB 0.940 33.458 32.500 0.030 0.000 1.099 409 K HN 0.538 nan 8.250 nan 0.000 0.448 410 L N 4.173 125.057 121.223 -0.566 0.000 2.265 410 L HA 0.338 4.677 4.340 -0.001 0.000 0.289 410 L C -0.809 175.758 176.870 -0.505 0.000 1.033 410 L CA 0.175 54.571 54.840 -0.741 0.000 0.814 410 L CB 1.562 42.708 42.059 -1.521 0.000 1.203 410 L HN 0.583 nan 8.230 nan 0.000 0.423 411 T N 5.314 119.686 114.554 -0.303 0.000 2.780 411 T HA 0.568 4.917 4.350 -0.001 0.000 0.294 411 T C -0.186 174.375 174.700 -0.232 0.000 0.949 411 T CA -0.213 61.741 62.100 -0.243 0.000 1.074 411 T CB 0.909 69.688 68.868 -0.148 0.000 0.910 411 T HN 0.566 nan 8.240 nan 0.000 0.501 412 V N -0.086 119.682 119.914 -0.243 0.000 3.160 412 V HA 0.655 4.774 4.120 -0.001 0.000 0.310 412 V C -0.879 175.171 176.094 -0.073 0.000 1.181 412 V CA -1.420 60.782 62.300 -0.164 0.000 1.047 412 V CB 1.957 33.602 31.823 -0.296 0.000 1.068 412 V HN 0.531 nan 8.190 nan 0.000 0.441 413 D N 1.466 121.870 120.400 0.006 0.000 2.424 413 D HA 0.187 4.826 4.640 -0.001 0.000 0.244 413 D C 0.883 177.229 176.300 0.078 0.000 1.134 413 D CA 0.254 54.276 54.000 0.037 0.000 0.881 413 D CB 1.591 42.426 40.800 0.059 0.000 1.191 413 D HN 0.808 nan 8.370 nan 0.000 0.445 414 K N 1.295 121.735 120.400 0.068 0.000 2.103 414 K HA -0.193 4.126 4.320 -0.001 0.000 0.207 414 K C 1.734 178.431 176.600 0.161 0.000 1.048 414 K CA 1.440 57.798 56.287 0.119 0.000 0.930 414 K CB 0.098 32.643 32.500 0.075 0.000 0.716 414 K HN 0.452 nan 8.250 nan 0.000 0.444 415 S N 0.878 116.645 115.700 0.112 0.000 2.368 415 S HA -0.183 4.286 4.470 -0.001 0.000 0.225 415 S C 1.854 176.528 174.600 0.122 0.000 1.030 415 S CA 1.025 59.284 58.200 0.098 0.000 0.999 415 S CB -0.499 62.741 63.200 0.067 0.000 0.844 415 S HN 0.385 nan 8.310 nan 0.000 0.459 416 R N 0.091 120.690 120.500 0.165 0.000 2.105 416 R HA -0.083 4.257 4.340 -0.001 0.000 0.239 416 R C 2.249 178.741 176.300 0.320 0.000 1.135 416 R CA 1.548 57.790 56.100 0.237 0.000 0.967 416 R CB -0.575 29.925 30.300 0.333 0.000 0.861 416 R HN 0.699 nan 8.270 nan 0.000 0.442 417 W N 2.193 123.586 121.300 0.155 0.000 2.409 417 W HA -0.152 4.507 4.660 -0.001 0.000 0.299 417 W C 1.635 178.224 176.519 0.117 0.000 1.203 417 W CA 1.180 58.614 57.345 0.148 0.000 1.298 417 W CB -0.076 29.392 29.460 0.014 0.000 1.127 417 W HN 0.155 nan 8.180 nan 0.000 0.528 418 Q N 0.353 120.190 119.800 0.063 0.000 2.167 418 Q HA -0.279 4.060 4.340 -0.001 0.000 0.202 418 Q C 2.426 178.361 176.000 -0.109 0.000 0.970 418 Q CA 1.907 57.681 55.803 -0.048 0.000 0.855 418 Q CB -0.312 28.472 28.738 0.076 0.000 0.911 418 Q HN 0.396 nan 8.270 nan 0.000 0.438 419 Q N -1.353 118.409 119.800 -0.063 0.000 2.167 419 Q HA -0.104 4.235 4.340 -0.001 0.000 0.202 419 Q C 0.657 176.592 176.000 -0.108 0.000 0.970 419 Q CA 1.265 57.035 55.803 -0.056 0.000 0.855 419 Q CB 0.221 28.951 28.738 -0.014 0.000 0.911 419 Q HN 0.486 nan 8.270 nan 0.000 0.438 420 G N 0.130 108.822 108.800 -0.180 0.000 2.198 420 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.156 420 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.156 420 G C -0.595 174.196 174.900 -0.182 0.000 1.012 420 G CA -0.177 44.789 45.100 -0.223 0.000 0.692 420 G HN 0.253 nan 8.290 nan 0.000 0.492 421 N N 0.126 118.748 118.700 -0.131 0.000 2.345 421 N HA 0.301 5.040 4.740 -0.001 0.000 0.243 421 N C 0.328 175.732 175.510 -0.176 0.000 1.246 421 N CA 0.432 53.379 53.050 -0.171 0.000 0.863 421 N CB 1.079 39.439 38.487 -0.211 0.000 1.096 421 N HN 0.205 nan 8.380 nan 0.000 0.446 422 V N 2.936 122.688 119.914 -0.271 0.000 2.370 422 V HA 0.417 4.536 4.120 -0.001 0.000 0.283 422 V C -0.247 175.727 176.094 -0.200 0.000 1.023 422 V CA -0.459 61.781 62.300 -0.099 0.000 0.857 422 V CB -0.157 31.640 31.823 -0.043 0.000 0.985 422 V HN 0.387 nan 8.190 nan 0.000 0.443 423 F N 1.716 121.792 119.950 0.210 0.000 2.523 423 F HA 0.728 5.254 4.527 -0.001 0.000 0.329 423 F C 0.648 176.618 175.800 0.284 0.000 1.061 423 F CA -0.434 57.731 58.000 0.277 0.000 0.967 423 F CB 2.224 41.435 39.000 0.351 0.000 1.218 423 F HN 0.350 nan 8.300 nan 0.000 0.480 424 S N 0.437 116.419 115.700 0.470 0.000 2.547 424 S HA 0.380 4.849 4.470 -0.001 0.000 0.281 424 S C -1.454 173.190 174.600 0.073 0.000 1.118 424 S CA -0.668 57.672 58.200 0.234 0.000 0.947 424 S CB 1.718 64.987 63.200 0.114 0.000 1.053 424 S HN 0.780 nan 8.310 nan 0.000 0.482 425 c N 2.926 121.328 118.600 -0.329 0.000 2.330 425 c HA 0.791 5.360 4.570 -0.001 0.000 0.344 425 c C 0.480 174.268 174.090 -0.504 0.000 1.273 425 c CA -0.035 55.766 56.329 -0.882 0.000 1.879 425 c CB 0.109 41.974 42.510 -1.076 0.000 2.376 425 c HN 0.798 nan 8.230 nan 0.000 0.534 426 S N 3.213 118.615 115.700 -0.496 0.000 2.482 426 S HA 0.817 5.286 4.470 -0.001 0.000 0.303 426 S C -1.050 173.312 174.600 -0.397 0.000 1.091 426 S CA -0.445 57.535 58.200 -0.367 0.000 1.057 426 S CB 1.335 64.457 63.200 -0.131 0.000 1.031 426 S HN 0.714 nan 8.310 nan 0.000 0.485 427 V N 5.146 124.778 119.914 -0.471 0.000 2.709 427 V HA 0.536 4.655 4.120 -0.001 0.000 0.308 427 V C -0.701 175.240 176.094 -0.254 0.000 1.062 427 V CA -0.604 61.494 62.300 -0.337 0.000 0.901 427 V CB 1.904 33.522 31.823 -0.342 0.000 1.003 427 V HN 0.874 nan 8.190 nan 0.000 0.425 428 M N 4.095 123.627 119.600 -0.113 0.000 2.311 428 M HA 0.641 5.120 4.480 -0.001 0.000 0.325 428 M C -0.994 175.290 176.300 -0.026 0.000 1.061 428 M CA -0.250 55.045 55.300 -0.008 0.000 0.957 428 M CB 1.597 34.220 32.600 0.039 0.000 1.646 428 M HN 0.877 nan 8.290 nan 0.000 0.434 429 H N -0.030 118.984 119.070 -0.093 0.000 3.123 429 H HA 0.134 4.689 4.556 -0.001 0.000 0.346 429 H C 0.051 175.303 175.328 -0.126 0.000 1.138 429 H CA -0.384 55.586 56.048 -0.130 0.000 1.273 429 H CB 1.473 31.130 29.762 -0.176 0.000 1.926 429 H HN 0.827 nan 8.280 nan 0.000 0.524 430 E N 3.018 122.782 120.200 -0.726 0.000 2.208 430 E HA -0.236 4.113 4.350 -0.001 0.000 0.202 430 E C 0.675 177.254 176.600 -0.035 0.000 1.014 430 E CA 1.684 57.771 56.400 -0.520 0.000 0.819 430 E CB -0.020 29.416 29.700 -0.441 0.000 0.735 430 E HN 0.546 nan 8.360 nan 0.000 0.469 431 A N 0.058 123.022 122.820 0.240 0.000 2.574 431 A HA 0.305 4.624 4.320 -0.001 0.000 0.283 431 A C 0.082 177.842 177.584 0.293 0.000 1.270 431 A CA -0.361 51.873 52.037 0.330 0.000 0.945 431 A CB 0.345 19.588 19.000 0.405 0.000 1.127 431 A HN 0.063 nan 8.150 nan 0.000 0.522 432 L N 0.160 121.557 121.223 0.290 0.000 2.334 432 L HA 0.296 4.635 4.340 -0.001 0.000 0.275 432 L C 0.670 177.677 176.870 0.229 0.000 1.036 432 L CA -0.927 54.041 54.840 0.212 0.000 0.807 432 L CB 1.157 43.307 42.059 0.152 0.000 1.231 432 L HN 0.502 nan 8.230 nan 0.000 0.438 433 H N 4.205 123.325 119.070 0.084 0.000 3.046 433 H HA -0.043 4.512 4.556 -0.002 0.000 0.303 433 H C 0.150 175.494 175.328 0.027 0.000 1.002 433 H CA 0.848 56.921 56.048 0.040 0.000 1.460 433 H CB 0.191 29.968 29.762 0.025 0.000 1.493 433 H HN 0.766 nan 8.280 nan 0.000 0.559 434 N N 3.595 122.095 118.700 -0.334 0.000 2.800 434 N HA -0.234 4.505 4.740 -0.001 0.000 0.250 434 N C -0.489 174.928 175.510 -0.154 0.000 1.078 434 N CA 0.795 53.599 53.050 -0.410 0.000 0.804 434 N CB -1.441 36.724 38.487 -0.537 0.000 1.135 434 N HN 0.920 nan 8.380 nan 0.000 0.565 435 H N -3.016 116.045 119.070 -0.015 0.000 2.822 435 H HA -0.254 4.302 4.556 -0.001 0.000 0.295 435 H C -0.574 174.801 175.328 0.079 0.000 1.151 435 H CA 1.330 57.394 56.048 0.027 0.000 1.151 435 H CB -1.211 28.553 29.762 0.004 0.000 1.343 435 H HN 0.588 nan 8.280 nan 0.000 0.382 436 Y N -0.495 119.817 120.300 0.019 0.000 2.519 436 Y HA 0.512 5.061 4.550 -0.001 0.000 0.336 436 Y C -0.779 175.096 175.900 -0.041 0.000 1.089 436 Y CA -0.191 57.894 58.100 -0.026 0.000 1.025 436 Y CB 2.345 40.771 38.460 -0.056 0.000 1.318 436 Y HN 0.106 nan 8.280 nan 0.000 0.452 437 T N 4.276 118.334 114.554 -0.827 0.000 2.816 437 T HA 0.589 4.938 4.350 -0.001 0.000 0.299 437 T C -2.023 172.155 174.700 -0.870 0.000 1.230 437 T CA -0.548 61.163 62.100 -0.649 0.000 1.007 437 T CB 1.729 70.420 68.868 -0.296 0.000 1.289 437 T HN 0.854 nan 8.240 nan 0.000 0.508 438 Q N 1.398 120.928 119.800 -0.448 0.000 2.435 438 Q HA 0.682 5.022 4.340 -0.001 0.000 0.282 438 Q C -1.900 173.996 176.000 -0.174 0.000 1.020 438 Q CA -1.161 54.450 55.803 -0.320 0.000 0.820 438 Q CB 1.990 30.616 28.738 -0.186 0.000 1.436 438 Q HN 0.314 nan 8.270 nan 0.000 0.395 439 K N 1.314 121.618 120.400 -0.159 0.000 2.422 439 K HA 0.536 4.855 4.320 -0.001 0.000 0.251 439 K C -1.056 175.538 176.600 -0.009 0.000 0.933 439 K CA -0.810 55.431 56.287 -0.076 0.000 0.798 439 K CB 2.486 34.932 32.500 -0.090 0.000 1.238 439 K HN 0.757 nan 8.250 nan 0.000 0.428 440 S N 1.351 117.083 115.700 0.054 0.000 2.632 440 S HA 0.543 5.012 4.470 -0.001 0.000 0.271 440 S C -0.721 174.000 174.600 0.202 0.000 1.260 440 S CA -0.669 57.609 58.200 0.131 0.000 1.010 440 S CB 0.695 63.959 63.200 0.107 0.000 0.965 440 S HN 0.400 nan 8.310 nan 0.000 0.534 441 L N 2.602 124.013 121.223 0.312 0.000 2.528 441 L HA 0.582 4.921 4.340 -0.001 0.000 0.267 441 L C -0.722 176.438 176.870 0.483 0.000 0.961 441 L CA 0.094 55.184 54.840 0.417 0.000 0.866 441 L CB 1.349 43.718 42.059 0.517 0.000 1.248 441 L HN 0.825 nan 8.230 nan 0.000 0.404 442 S N 3.350 119.249 115.700 0.331 0.000 2.661 442 S HA 0.759 5.228 4.470 -0.001 0.000 0.285 442 S C -0.522 174.006 174.600 -0.119 0.000 1.138 442 S CA -0.898 57.331 58.200 0.048 0.000 0.855 442 S CB 1.621 64.804 63.200 -0.028 0.000 1.136 442 S HN 0.633 nan 8.310 nan 0.000 0.484 443 L N 0.000 120.798 121.223 -0.709 0.000 2.949 443 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 443 L CA 0.000 54.580 54.840 -0.433 0.000 0.813 443 L CB 0.000 41.637 42.059 -0.703 0.000 0.961 443 L HN 0.000 nan 8.230 nan 0.000 0.502