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 2dtq_1_B 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 TQKSLSLS 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 3.965 3.960 0.008 0.000 0.244 237 G C 0.000 174.897 174.900 -0.005 0.000 0.946 237 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 238 P HA 0.555 nan 4.420 nan 0.000 0.274 238 P C -0.605 176.666 177.300 -0.047 0.000 1.237 238 P CA -0.143 62.953 63.100 -0.007 0.000 0.793 238 P CB 1.514 33.207 31.700 -0.012 0.000 0.977 239 S N -0.066 115.603 115.700 -0.052 0.000 2.542 239 S HA 0.545 5.020 4.470 0.008 0.000 0.293 239 S C -0.580 173.865 174.600 -0.259 0.000 1.089 239 S CA -0.603 57.490 58.200 -0.179 0.000 0.961 239 S CB 1.422 64.528 63.200 -0.157 0.000 1.062 239 S HN 0.199 nan 8.310 nan 0.000 0.483 240 V N 3.091 122.732 119.914 -0.455 0.000 2.628 240 V HA 0.656 4.780 4.120 0.008 0.000 0.306 240 V C -1.356 174.342 176.094 -0.661 0.000 1.045 240 V CA -0.600 61.489 62.300 -0.352 0.000 0.905 240 V CB 1.186 32.880 31.823 -0.215 0.000 0.997 240 V HN 0.800 nan 8.190 nan 0.000 0.436 241 F N 3.531 123.471 119.950 -0.015 0.000 2.556 241 F HA 0.623 5.155 4.527 0.008 0.000 0.314 241 F C -0.301 175.324 175.800 -0.293 0.000 1.106 241 F CA -0.576 57.307 58.000 -0.195 0.000 0.911 241 F CB 1.847 40.752 39.000 -0.158 0.000 1.190 241 F HN 0.193 nan 8.300 nan 0.000 0.448 242 L N 3.773 124.812 121.223 -0.307 0.000 2.313 242 L HA 0.589 4.934 4.340 0.008 0.000 0.283 242 L C -1.461 175.185 176.870 -0.374 0.000 1.013 242 L CA -0.565 54.176 54.840 -0.164 0.000 0.816 242 L CB 1.330 43.376 42.059 -0.022 0.000 1.236 242 L HN 0.520 nan 8.230 nan 0.000 0.419 243 F N 4.723 124.760 119.950 0.145 0.000 2.546 243 F HA 0.576 5.107 4.527 0.008 0.000 0.320 243 F C -1.930 173.874 175.800 0.007 0.000 1.076 243 F CA -2.032 56.014 58.000 0.076 0.000 0.928 243 F CB 1.631 40.655 39.000 0.039 0.000 1.189 243 F HN 0.312 nan 8.300 nan 0.000 0.465 244 P HA 0.236 nan 4.420 nan 0.000 0.276 244 P C -2.763 174.360 177.300 -0.295 0.000 1.261 244 P CA -1.498 61.525 63.100 -0.130 0.000 0.800 244 P CB 0.487 32.206 31.700 0.032 0.000 1.066 245 P HA 0.172 nan 4.420 nan 0.000 0.274 245 P C -0.223 176.845 177.300 -0.387 0.000 1.246 245 P CA -0.135 62.639 63.100 -0.544 0.000 0.795 245 P CB 0.269 31.487 31.700 -0.805 0.000 1.006 246 K N 2.134 122.370 120.400 -0.274 0.000 2.326 246 K HA 0.125 4.450 4.320 0.008 0.000 0.275 246 K C -1.696 174.789 176.600 -0.191 0.000 1.018 246 K CA -1.649 54.526 56.287 -0.186 0.000 0.962 246 K CB -0.516 31.903 32.500 -0.135 0.000 0.953 246 K HN 0.236 nan 8.250 nan 0.000 0.475 247 P HA -0.226 nan 4.420 nan 0.000 0.216 247 P C 1.224 178.456 177.300 -0.113 0.000 1.157 247 P CA 1.532 64.559 63.100 -0.122 0.000 0.880 247 P CB 0.250 31.894 31.700 -0.095 0.000 0.791 248 K N -0.470 119.880 120.400 -0.082 0.000 2.103 248 K HA -0.186 4.138 4.320 0.008 0.000 0.207 248 K C 1.434 178.006 176.600 -0.046 0.000 1.048 248 K CA 1.754 58.013 56.287 -0.047 0.000 0.930 248 K CB -0.424 32.060 32.500 -0.026 0.000 0.716 248 K HN 0.016 nan 8.250 nan 0.000 0.444 249 D N -0.350 119.996 120.400 -0.091 0.000 2.219 249 D HA -0.106 4.539 4.640 0.008 0.000 0.205 249 D C 1.815 178.050 176.300 -0.107 0.000 0.970 249 D CA 1.633 55.570 54.000 -0.104 0.000 0.851 249 D CB -0.127 40.561 40.800 -0.186 0.000 0.943 249 D HN 0.462 nan 8.370 nan 0.000 0.488 250 T N -1.813 112.660 114.554 -0.135 0.000 3.043 250 T HA 0.050 4.405 4.350 0.008 0.000 0.263 250 T C 1.982 176.750 174.700 0.112 0.000 1.094 250 T CA 0.292 62.348 62.100 -0.072 0.000 1.127 250 T CB -0.216 68.588 68.868 -0.108 0.000 0.905 250 T HN 0.109 nan 8.240 nan 0.000 0.490 251 L N -0.574 120.662 121.223 0.021 0.000 2.529 251 L HA 0.463 4.808 4.340 0.008 0.000 0.223 251 L C 0.916 177.904 176.870 0.196 0.000 1.113 251 L CA 0.166 54.994 54.840 -0.021 0.000 0.861 251 L CB -0.128 41.842 42.059 -0.149 0.000 1.012 251 L HN 0.232 nan 8.230 nan 0.000 0.461 252 M N -0.041 119.650 119.600 0.153 0.000 2.190 252 M HA 0.245 4.729 4.480 0.008 0.000 0.312 252 M C 0.339 176.640 176.300 0.003 0.000 0.990 252 M CA -0.556 54.788 55.300 0.073 0.000 0.927 252 M CB 2.725 35.350 32.600 0.041 0.000 1.571 252 M HN -0.108 nan 8.290 nan 0.000 0.427 253 I N 0.852 121.310 120.570 -0.186 0.000 2.614 253 I HA -0.120 4.055 4.170 0.008 0.000 0.258 253 I C 2.075 178.081 176.117 -0.184 0.000 1.189 253 I CA 1.160 62.163 61.300 -0.495 0.000 1.462 253 I CB -0.995 36.789 38.000 -0.361 0.000 1.092 253 I HN 0.640 nan 8.210 nan 0.000 0.442 254 S N 0.253 115.918 115.700 -0.058 0.000 2.419 254 S HA -0.036 4.439 4.470 0.008 0.000 0.233 254 S C 1.249 175.877 174.600 0.047 0.000 1.016 254 S CA 0.770 58.967 58.200 -0.006 0.000 0.974 254 S CB 0.004 63.192 63.200 -0.020 0.000 0.786 254 S HN 0.409 nan 8.310 nan 0.000 0.492 255 R N 0.523 121.088 120.500 0.107 0.000 2.549 255 R HA 0.384 4.729 4.340 0.008 0.000 0.259 255 R C -0.539 175.820 176.300 0.098 0.000 1.095 255 R CA -0.056 56.091 56.100 0.079 0.000 1.148 255 R CB 0.543 30.872 30.300 0.048 0.000 1.181 255 R HN -0.029 nan 8.270 nan 0.000 0.571 256 T N 3.538 118.068 114.554 -0.040 0.000 3.155 256 T HA 0.255 4.610 4.350 0.008 0.000 0.384 256 T C -2.445 172.120 174.700 -0.225 0.000 1.351 256 T CA -1.423 60.604 62.100 -0.123 0.000 1.198 256 T CB 1.128 69.944 68.868 -0.087 0.000 1.106 256 T HN 0.357 nan 8.240 nan 0.000 0.564 257 P HA 0.365 nan 4.420 nan 0.000 0.279 257 P C -0.626 176.441 177.300 -0.387 0.000 1.239 257 P CA -0.454 62.401 63.100 -0.408 0.000 0.789 257 P CB 0.896 32.267 31.700 -0.547 0.000 0.933 258 E N 0.653 120.626 120.200 -0.379 0.000 2.356 258 E HA 0.544 4.899 4.350 0.008 0.000 0.275 258 E C -1.277 175.102 176.600 -0.368 0.000 0.904 258 E CA -1.253 54.933 56.400 -0.357 0.000 0.757 258 E CB 1.534 31.072 29.700 -0.269 0.000 1.232 258 E HN -0.013 nan 8.360 nan 0.000 0.442 259 V N 1.651 121.342 119.914 -0.371 0.000 2.472 259 V HA 0.416 4.540 4.120 0.008 0.000 0.290 259 V C -0.349 175.736 176.094 -0.015 0.000 1.037 259 V CA -0.397 61.788 62.300 -0.191 0.000 0.908 259 V CB 1.729 33.452 31.823 -0.167 0.000 0.985 259 V HN 0.804 nan 8.190 nan 0.000 0.454 260 T N 3.125 117.791 114.554 0.187 0.000 2.833 260 T HA 0.212 4.567 4.350 0.008 0.000 0.297 260 T C -0.494 174.473 174.700 0.445 0.000 1.015 260 T CA -0.239 62.023 62.100 0.271 0.000 0.963 260 T CB 0.929 69.915 68.868 0.198 0.000 0.955 260 T HN 0.736 nan 8.240 nan 0.000 0.449 261 c N 5.458 124.355 118.600 0.496 0.000 2.256 261 c HA 0.597 5.171 4.570 0.008 0.000 0.333 261 c C 0.215 174.518 174.090 0.355 0.000 1.183 261 c CA -0.302 56.245 56.329 0.363 0.000 1.692 261 c CB -1.705 40.936 42.510 0.218 0.000 2.274 261 c HN 0.722 nan 8.230 nan 0.000 0.509 262 V N 7.415 127.557 119.914 0.381 0.000 2.394 262 V HA 0.439 4.564 4.120 0.008 0.000 0.282 262 V C -0.066 176.233 176.094 0.342 0.000 1.031 262 V CA -0.281 62.250 62.300 0.386 0.000 0.881 262 V CB 1.662 33.780 31.823 0.491 0.000 0.982 262 V HN 0.650 nan 8.190 nan 0.000 0.451 263 V N 6.256 126.351 119.914 0.302 0.000 2.409 263 V HA 0.569 4.694 4.120 0.008 0.000 0.291 263 V C 0.048 176.270 176.094 0.213 0.000 1.020 263 V CA -0.508 61.915 62.300 0.205 0.000 0.848 263 V CB 1.562 33.472 31.823 0.145 0.000 0.990 263 V HN 0.740 nan 8.190 nan 0.000 0.430 264 V N 0.686 120.726 119.914 0.210 0.000 3.234 264 V HA 0.705 4.829 4.120 0.008 0.000 0.317 264 V C 0.345 176.525 176.094 0.142 0.000 1.147 264 V CA -0.813 61.608 62.300 0.202 0.000 1.037 264 V CB 1.510 33.485 31.823 0.253 0.000 1.148 264 V HN 0.757 nan 8.190 nan 0.000 0.455 265 D N -0.497 119.977 120.400 0.124 0.000 2.737 265 D HA -0.140 4.505 4.640 0.008 0.000 0.233 265 D C 0.064 176.417 176.300 0.088 0.000 1.155 265 D CA 0.955 55.007 54.000 0.085 0.000 0.667 265 D CB -1.307 39.534 40.800 0.068 0.000 1.060 265 D HN 0.608 nan 8.370 nan 0.000 0.427 266 V N 0.801 120.796 119.914 0.135 0.000 2.572 266 V HA 0.131 4.256 4.120 0.008 0.000 0.291 266 V C 1.283 177.501 176.094 0.207 0.000 1.039 266 V CA 0.009 62.409 62.300 0.167 0.000 1.055 266 V CB 1.499 33.452 31.823 0.216 0.000 0.969 266 V HN 0.404 nan 8.190 nan 0.000 0.482 267 S N 3.735 119.536 115.700 0.169 0.000 2.585 267 S HA 0.119 4.594 4.470 0.008 0.000 0.273 267 S C 1.071 175.869 174.600 0.330 0.000 1.339 267 S CA -0.189 58.107 58.200 0.161 0.000 1.028 267 S CB 0.552 63.810 63.200 0.097 0.000 0.906 267 S HN 0.701 nan 8.310 nan 0.000 0.528 268 H N 1.672 120.788 119.070 0.077 0.000 2.457 268 H HA -0.032 4.528 4.556 0.008 0.000 0.297 268 H C 1.958 177.404 175.328 0.197 0.000 1.092 268 H CA 2.040 58.166 56.048 0.130 0.000 1.309 268 H CB -0.001 29.741 29.762 -0.034 0.000 1.382 268 H HN 0.745 nan 8.280 nan 0.000 0.535 269 E N 0.081 120.416 120.200 0.226 0.000 2.107 269 E HA -0.044 4.310 4.350 0.008 0.000 0.191 269 E C -0.128 176.536 176.600 0.106 0.000 0.982 269 E CA 0.767 57.248 56.400 0.134 0.000 0.809 269 E CB 0.268 30.020 29.700 0.087 0.000 0.756 269 E HN 0.533 nan 8.360 nan 0.000 0.459 270 D N 1.566 122.034 120.400 0.113 0.000 2.412 270 D HA 0.126 4.771 4.640 0.008 0.000 0.276 270 D C -1.996 174.347 176.300 0.071 0.000 1.196 270 D CA -1.302 52.737 54.000 0.065 0.000 0.905 270 D CB 1.641 42.464 40.800 0.037 0.000 1.081 270 D HN -0.006 nan 8.370 nan 0.000 0.502 271 P HA -0.045 nan 4.420 nan 0.000 0.237 271 P C -0.007 177.240 177.300 -0.088 0.000 1.178 271 P CA 0.320 63.365 63.100 -0.091 0.000 0.766 271 P CB 0.487 31.870 31.700 -0.527 0.000 0.876 272 E N 1.014 121.184 120.200 -0.051 0.000 2.328 272 E HA 0.204 4.558 4.350 0.008 0.000 0.265 272 E C 0.228 176.804 176.600 -0.041 0.000 1.057 272 E CA -0.043 56.336 56.400 -0.036 0.000 0.916 272 E CB 0.121 29.806 29.700 -0.026 0.000 0.993 272 E HN 0.066 nan 8.360 nan 0.000 0.446 273 V N 0.542 120.431 119.914 -0.041 0.000 2.638 273 V HA 0.517 4.642 4.120 0.008 0.000 0.306 273 V C -0.434 175.580 176.094 -0.134 0.000 1.052 273 V CA -1.112 61.104 62.300 -0.141 0.000 0.885 273 V CB 1.899 33.600 31.823 -0.204 0.000 0.999 273 V HN 0.532 nan 8.190 nan 0.000 0.424 274 K N 3.715 123.981 120.400 -0.222 0.000 2.138 274 K HA 0.681 5.006 4.320 0.008 0.000 0.263 274 K C -1.844 174.551 176.600 -0.342 0.000 0.965 274 K CA -0.590 55.628 56.287 -0.114 0.000 0.868 274 K CB 1.329 33.795 32.500 -0.057 0.000 1.083 274 K HN 0.699 nan 8.250 nan 0.000 0.443 275 F N 2.212 122.163 119.950 0.002 0.000 2.507 275 F HA 0.361 4.892 4.527 0.008 0.000 0.325 275 F C -0.386 175.391 175.800 -0.039 0.000 1.116 275 F CA -0.856 57.116 58.000 -0.048 0.000 0.930 275 F CB 1.871 40.891 39.000 0.034 0.000 1.146 275 F HN 0.503 nan 8.300 nan 0.000 0.447 276 N N 1.975 120.688 118.700 0.023 0.000 2.321 276 N HA 0.545 5.290 4.740 0.008 0.000 0.299 276 N C -1.807 173.551 175.510 -0.254 0.000 1.048 276 N CA -0.613 52.385 53.050 -0.086 0.000 0.836 276 N CB 1.422 39.872 38.487 -0.062 0.000 1.269 276 N HN 0.460 nan 8.380 nan 0.000 0.486 277 W N 1.650 122.730 121.300 -0.367 0.000 2.736 277 W HA 0.500 5.164 4.660 0.008 0.000 0.335 277 W C -1.039 175.160 176.519 -0.534 0.000 1.059 277 W CA -0.410 56.806 57.345 -0.215 0.000 1.226 277 W CB 0.929 30.340 29.460 -0.082 0.000 1.416 277 W HN 0.378 nan 8.180 nan 0.000 0.505 278 Y N 1.220 121.675 120.300 0.258 0.000 2.512 278 Y HA 0.619 5.174 4.550 0.008 0.000 0.348 278 Y C -0.596 175.357 175.900 0.088 0.000 0.990 278 Y CA -1.666 56.508 58.100 0.122 0.000 1.033 278 Y CB 1.701 40.188 38.460 0.044 0.000 1.259 278 Y HN 0.115 nan 8.280 nan 0.000 0.461 279 V N 3.332 123.331 119.914 0.142 0.000 2.349 279 V HA 0.437 4.561 4.120 0.008 0.000 0.284 279 V C -0.841 175.209 176.094 -0.074 0.000 1.014 279 V CA -0.593 61.655 62.300 -0.087 0.000 0.826 279 V CB 0.565 32.301 31.823 -0.147 0.000 1.009 279 V HN 0.892 nan 8.190 nan 0.000 0.431 280 D N 5.053 125.385 120.400 -0.114 0.000 2.723 280 D HA -0.174 4.471 4.640 0.008 0.000 0.236 280 D C 1.259 177.554 176.300 -0.008 0.000 1.138 280 D CA 1.928 55.891 54.000 -0.062 0.000 0.676 280 D CB -1.223 39.539 40.800 -0.063 0.000 1.069 280 D HN 1.650 nan 8.370 nan 0.000 0.430 281 G N -1.857 106.957 108.800 0.024 0.000 2.189 281 G HA2 -0.260 3.705 3.960 0.008 0.000 0.267 281 G HA3 -0.260 3.705 3.960 0.008 0.000 0.267 281 G C 0.473 175.459 174.900 0.144 0.000 0.975 281 G CA 0.979 46.098 45.100 0.033 0.000 0.644 281 G HN 1.354 nan 8.290 nan 0.000 0.537 282 V N -1.066 118.944 119.914 0.160 0.000 2.427 282 V HA 0.764 4.888 4.120 0.008 0.000 0.286 282 V C 0.557 176.757 176.094 0.176 0.000 1.034 282 V CA -0.732 61.670 62.300 0.169 0.000 0.893 282 V CB 1.886 33.764 31.823 0.091 0.000 0.982 282 V HN 0.566 nan 8.190 nan 0.000 0.452 283 E N 5.652 125.928 120.200 0.126 0.000 2.417 283 E HA 0.216 4.571 4.350 0.008 0.000 0.261 283 E C -0.125 176.318 176.600 -0.261 0.000 1.000 283 E CA -0.080 56.189 56.400 -0.219 0.000 0.919 283 E CB 1.347 30.879 29.700 -0.281 0.000 0.955 283 E HN 1.112 nan 8.360 nan 0.000 0.455 284 V N 1.837 121.561 119.914 -0.317 0.000 2.975 284 V HA 0.410 4.535 4.120 0.008 0.000 0.318 284 V C 0.447 176.217 176.094 -0.540 0.000 1.077 284 V CA -0.633 61.503 62.300 -0.274 0.000 1.000 284 V CB 1.641 33.432 31.823 -0.053 0.000 1.066 284 V HN 0.826 nan 8.190 nan 0.000 0.452 285 H N 1.371 120.428 119.070 -0.022 0.000 3.233 285 H HA 0.172 4.733 4.556 0.008 0.000 0.263 285 H C 0.867 176.167 175.328 -0.045 0.000 1.168 285 H CA 0.535 56.571 56.048 -0.020 0.000 1.159 285 H CB 0.300 30.055 29.762 -0.011 0.000 1.593 285 H HN 0.876 nan 8.280 nan 0.000 0.580 286 N N 1.596 120.294 118.700 -0.002 0.000 2.461 286 N HA 0.017 4.762 4.740 0.008 0.000 0.188 286 N C 0.771 176.192 175.510 -0.148 0.000 1.134 286 N CA 0.087 53.101 53.050 -0.060 0.000 0.878 286 N CB 0.236 38.680 38.487 -0.071 0.000 0.972 286 N HN 0.073 nan 8.380 nan 0.000 0.456 287 A N 1.028 123.715 122.820 -0.222 0.000 2.492 287 A HA 0.280 4.604 4.320 0.008 0.000 0.236 287 A C 0.199 177.696 177.584 -0.145 0.000 1.078 287 A CA 0.212 52.066 52.037 -0.304 0.000 0.773 287 A CB 0.343 19.122 19.000 -0.367 0.000 1.023 287 A HN 0.165 nan 8.150 nan 0.000 0.504 288 K N 1.287 121.590 120.400 -0.161 0.000 2.507 288 K HA 0.412 4.737 4.320 0.008 0.000 0.251 288 K C -1.083 175.440 176.600 -0.128 0.000 0.943 288 K CA -0.290 55.931 56.287 -0.110 0.000 0.794 288 K CB 1.764 34.201 32.500 -0.105 0.000 1.188 288 K HN 0.634 nan 8.250 nan 0.000 0.428 289 T N 3.121 117.617 114.554 -0.096 0.000 2.744 289 T HA 0.282 4.637 4.350 0.008 0.000 0.291 289 T C 0.034 174.700 174.700 -0.057 0.000 0.957 289 T CA -0.555 61.476 62.100 -0.116 0.000 1.002 289 T CB 0.610 69.453 68.868 -0.043 0.000 0.919 289 T HN 0.049 nan 8.240 nan 0.000 0.468 290 K N 4.221 124.588 120.400 -0.055 0.000 2.270 290 K HA 0.348 4.673 4.320 0.008 0.000 0.276 290 K C -2.251 174.346 176.600 -0.006 0.000 1.023 290 K CA -1.888 54.383 56.287 -0.027 0.000 0.955 290 K CB -0.035 32.452 32.500 -0.021 0.000 0.975 290 K HN 0.287 nan 8.250 nan 0.000 0.471 291 P HA -0.069 nan 4.420 nan 0.000 0.263 291 P C -0.723 176.573 177.300 -0.008 0.000 1.175 291 P CA 0.071 63.162 63.100 -0.015 0.000 0.761 291 P CB 0.263 31.953 31.700 -0.016 0.000 0.794 292 R N 2.031 122.508 120.500 -0.039 0.000 2.758 292 R HA 0.140 4.485 4.340 0.008 0.000 0.263 292 R C -0.197 176.132 176.300 0.049 0.000 1.010 292 R CA 0.001 56.077 56.100 -0.039 0.000 1.114 292 R CB -0.227 29.911 30.300 -0.270 0.000 0.985 292 R HN 0.484 nan 8.270 nan 0.000 0.439 293 E N 1.397 121.689 120.200 0.154 0.000 2.235 293 E HA 0.128 4.482 4.350 0.008 0.000 0.252 293 E C -0.979 175.762 176.600 0.235 0.000 0.886 293 E CA -0.972 55.522 56.400 0.157 0.000 0.767 293 E CB 1.293 31.037 29.700 0.072 0.000 1.205 293 E HN 0.697 nan 8.360 nan 0.000 0.421 294 E N 3.834 124.179 120.200 0.241 0.000 2.437 294 E HA -0.008 4.347 4.350 0.008 0.000 0.263 294 E C -0.321 176.205 176.600 -0.123 0.000 1.030 294 E CA -0.141 56.274 56.400 0.026 0.000 0.934 294 E CB 0.612 30.282 29.700 -0.050 0.000 0.943 294 E HN 0.416 nan 8.360 nan 0.000 0.444 295 Q N 1.494 121.192 119.800 -0.170 0.000 2.416 295 Q HA 0.146 4.491 4.340 0.008 0.000 0.279 295 Q C 0.456 176.309 176.000 -0.244 0.000 1.101 295 Q CA -0.782 54.862 55.803 -0.265 0.000 0.830 295 Q CB 0.697 29.385 28.738 -0.083 0.000 1.402 295 Q HN 0.703 nan 8.270 nan 0.000 0.445 296 Y N 0.867 121.158 120.300 -0.015 0.000 2.274 296 Y HA -0.181 4.374 4.550 0.008 0.000 0.290 296 Y C 1.672 177.541 175.900 -0.052 0.000 1.145 296 Y CA 1.277 59.364 58.100 -0.022 0.000 1.203 296 Y CB -0.174 38.278 38.460 -0.013 0.000 0.984 296 Y HN 0.578 nan 8.280 nan 0.000 0.533 297 N N -0.425 118.322 118.700 0.078 0.000 2.362 297 N HA -0.029 4.716 4.740 0.008 0.000 0.211 297 N C -0.092 175.333 175.510 -0.141 0.000 1.170 297 N CA 0.712 53.755 53.050 -0.011 0.000 0.828 297 N CB -0.410 38.084 38.487 0.013 0.000 1.034 297 N HN 0.125 nan 8.380 nan 0.000 0.475 298 S N -1.858 113.695 115.700 -0.246 0.000 3.672 298 S HA -0.164 4.311 4.470 0.008 0.000 0.319 298 S C 0.186 174.262 174.600 -0.873 0.000 1.151 298 S CA 1.003 58.803 58.200 -0.665 0.000 0.911 298 S CB -2.646 60.242 63.200 -0.521 0.000 0.939 298 S HN 0.902 nan 8.310 nan 0.000 0.524 299 T N -2.005 112.294 114.554 -0.425 0.000 2.907 299 T HA 0.790 5.144 4.350 0.008 0.000 0.290 299 T C -0.573 174.030 174.700 -0.162 0.000 1.066 299 T CA -0.831 61.134 62.100 -0.226 0.000 1.012 299 T CB 1.260 70.090 68.868 -0.063 0.000 1.184 299 T HN 0.092 nan 8.240 nan 0.000 0.522 300 Y N 0.018 120.412 120.300 0.156 0.000 2.453 300 Y HA 0.728 5.282 4.550 0.008 0.000 0.326 300 Y C 0.650 176.607 175.900 0.094 0.000 1.186 300 Y CA -1.143 57.029 58.100 0.119 0.000 1.200 300 Y CB 1.498 40.022 38.460 0.107 0.000 1.247 300 Y HN 0.791 nan 8.280 nan 0.000 0.482 301 R N 0.785 121.460 120.500 0.293 0.000 2.439 301 R HA 0.774 5.119 4.340 0.008 0.000 0.310 301 R C -2.471 173.948 176.300 0.198 0.000 0.955 301 R CA -0.441 55.785 56.100 0.210 0.000 0.853 301 R CB 1.073 31.466 30.300 0.155 0.000 1.171 301 R HN 0.532 nan 8.270 nan 0.000 0.449 302 V N 5.274 125.312 119.914 0.208 0.000 2.531 302 V HA 0.508 4.633 4.120 0.008 0.000 0.301 302 V C -0.902 175.353 176.094 0.267 0.000 1.034 302 V CA -0.759 61.669 62.300 0.213 0.000 0.865 302 V CB 2.086 34.047 31.823 0.231 0.000 0.995 302 V HN 0.584 nan 8.190 nan 0.000 0.424 303 V N 3.365 123.374 119.914 0.159 0.000 2.540 303 V HA 0.592 4.717 4.120 0.008 0.000 0.302 303 V C -0.014 176.001 176.094 -0.132 0.000 1.035 303 V CA -0.369 61.981 62.300 0.084 0.000 0.873 303 V CB 2.067 33.931 31.823 0.067 0.000 0.992 303 V HN 0.848 nan 8.190 nan 0.000 0.428 304 S N 3.739 119.251 115.700 -0.314 0.000 2.472 304 S HA 0.798 5.273 4.470 0.008 0.000 0.303 304 S C -0.900 173.678 174.600 -0.037 0.000 1.099 304 S CA -0.438 57.520 58.200 -0.402 0.000 1.077 304 S CB 1.555 64.172 63.200 -0.973 0.000 1.031 304 S HN 0.492 nan 8.310 nan 0.000 0.487 305 V N 5.326 125.158 119.914 -0.137 0.000 2.540 305 V HA 0.575 4.700 4.120 0.008 0.000 0.302 305 V C -0.715 175.134 176.094 -0.409 0.000 1.035 305 V CA -0.767 61.417 62.300 -0.192 0.000 0.873 305 V CB 1.506 33.237 31.823 -0.153 0.000 0.992 305 V HN 0.826 nan 8.190 nan 0.000 0.428 306 L N 4.434 125.287 121.223 -0.617 0.000 2.319 306 L HA 0.601 4.945 4.340 0.008 0.000 0.281 306 L C 0.337 176.925 176.870 -0.470 0.000 1.005 306 L CA 0.404 54.788 54.840 -0.760 0.000 0.828 306 L CB 1.854 43.066 42.059 -1.412 0.000 1.227 306 L HN 0.699 nan 8.230 nan 0.000 0.415 307 T N 3.992 118.345 114.554 -0.336 0.000 2.888 307 T HA 0.373 4.728 4.350 0.008 0.000 0.301 307 T C -0.078 174.485 174.700 -0.229 0.000 1.001 307 T CA -0.030 61.915 62.100 -0.257 0.000 1.147 307 T CB 0.767 69.526 68.868 -0.180 0.000 0.931 307 T HN 0.373 nan 8.240 nan 0.000 0.541 308 V N 4.248 124.011 119.914 -0.252 0.000 2.815 308 V HA 0.434 4.559 4.120 0.008 0.000 0.314 308 V C 0.124 176.160 176.094 -0.097 0.000 1.064 308 V CA -1.042 61.163 62.300 -0.159 0.000 0.952 308 V CB 1.970 33.593 31.823 -0.335 0.000 1.020 308 V HN 0.712 nan 8.190 nan 0.000 0.439 309 L N 3.006 124.270 121.223 0.068 0.000 2.360 309 L HA 0.279 4.623 4.340 0.008 0.000 0.276 309 L C 1.365 178.342 176.870 0.179 0.000 1.121 309 L CA -0.316 54.608 54.840 0.140 0.000 0.845 309 L CB 0.553 42.715 42.059 0.171 0.000 1.143 309 L HN 0.782 nan 8.230 nan 0.000 0.452 310 H N 0.894 120.015 119.070 0.084 0.000 2.321 310 H HA -0.201 4.360 4.556 0.008 0.000 0.295 310 H C 1.684 177.114 175.328 0.171 0.000 1.102 310 H CA 1.687 57.798 56.048 0.104 0.000 1.266 310 H CB 0.079 29.882 29.762 0.067 0.000 1.363 310 H HN 0.536 nan 8.280 nan 0.000 0.492 311 Q N 0.344 120.309 119.800 0.275 0.000 2.172 311 Q HA -0.086 4.259 4.340 0.008 0.000 0.200 311 Q C 1.677 177.786 176.000 0.181 0.000 0.964 311 Q CA 0.877 56.799 55.803 0.198 0.000 0.855 311 Q CB -0.085 28.738 28.738 0.142 0.000 0.918 311 Q HN 0.553 nan 8.270 nan 0.000 0.444 312 D N -0.037 120.489 120.400 0.211 0.000 2.104 312 D HA -0.192 4.452 4.640 0.008 0.000 0.194 312 D C 1.470 177.940 176.300 0.283 0.000 0.994 312 D CA 0.750 54.883 54.000 0.223 0.000 0.830 312 D CB -0.373 40.605 40.800 0.296 0.000 0.959 312 D HN 0.366 nan 8.370 nan 0.000 0.452 313 W N 1.449 122.868 121.300 0.199 0.000 2.355 313 W HA -0.148 4.516 4.660 0.008 0.000 0.309 313 W C 1.890 178.469 176.519 0.100 0.000 1.206 313 W CA 0.856 58.298 57.345 0.163 0.000 1.284 313 W CB -0.444 29.015 29.460 -0.001 0.000 1.145 313 W HN -0.005 nan 8.180 nan 0.000 0.502 314 L N 0.635 121.937 121.223 0.132 0.000 2.141 314 L HA -0.213 4.131 4.340 0.008 0.000 0.209 314 L C 1.824 178.677 176.870 -0.030 0.000 1.094 314 L CA 1.500 56.359 54.840 0.032 0.000 0.763 314 L CB -1.019 41.109 42.059 0.115 0.000 0.908 314 L HN 0.021 nan 8.230 nan 0.000 0.437 315 N N -0.244 118.459 118.700 0.006 0.000 2.550 315 N HA -0.019 4.725 4.740 0.008 0.000 0.186 315 N C 1.071 176.545 175.510 -0.061 0.000 1.110 315 N CA 0.520 53.566 53.050 -0.007 0.000 0.912 315 N CB 0.186 38.690 38.487 0.027 0.000 0.968 315 N HN 0.445 nan 8.380 nan 0.000 0.448 316 G N 1.209 109.921 108.800 -0.147 0.000 2.131 316 G HA2 -0.262 3.702 3.960 0.008 0.000 0.223 316 G HA3 -0.262 3.702 3.960 0.008 0.000 0.223 316 G C -0.174 174.640 174.900 -0.144 0.000 0.990 316 G CA -0.391 44.595 45.100 -0.190 0.000 0.671 316 G HN 0.217 nan 8.290 nan 0.000 0.521 317 K N 0.542 120.881 120.400 -0.102 0.000 2.380 317 K HA 0.300 4.625 4.320 0.008 0.000 0.267 317 K C 0.329 176.809 176.600 -0.200 0.000 0.990 317 K CA 0.222 56.418 56.287 -0.152 0.000 0.946 317 K CB 0.697 33.075 32.500 -0.203 0.000 0.937 317 K HN 0.463 nan 8.250 nan 0.000 0.491 318 E N 1.976 122.036 120.200 -0.233 0.000 2.197 318 E HA 0.156 4.511 4.350 0.008 0.000 0.281 318 E C -1.134 175.337 176.600 -0.215 0.000 0.995 318 E CA -0.437 55.896 56.400 -0.111 0.000 0.808 318 E CB 0.791 30.461 29.700 -0.050 0.000 1.093 318 E HN 0.325 nan 8.360 nan 0.000 0.394 319 Y N 1.895 122.314 120.300 0.198 0.000 2.328 319 Y HA 0.276 4.831 4.550 0.008 0.000 0.337 319 Y C 0.273 176.342 175.900 0.281 0.000 0.966 319 Y CA -0.608 57.675 58.100 0.305 0.000 1.136 319 Y CB 1.490 40.189 38.460 0.397 0.000 1.170 319 Y HN 0.277 nan 8.280 nan 0.000 0.470 320 K N 3.235 123.868 120.400 0.388 0.000 2.292 320 K HA 0.633 4.958 4.320 0.008 0.000 0.257 320 K C -1.554 175.109 176.600 0.105 0.000 0.940 320 K CA -0.596 55.822 56.287 0.217 0.000 0.811 320 K CB 1.367 33.958 32.500 0.152 0.000 1.120 320 K HN 0.803 nan 8.250 nan 0.000 0.428 321 c N 4.909 123.387 118.600 -0.204 0.000 2.322 321 c HA 0.511 5.085 4.570 0.008 0.000 0.324 321 c C -0.767 173.154 174.090 -0.282 0.000 1.284 321 c CA -0.645 55.304 56.329 -0.632 0.000 1.606 321 c CB 0.117 42.118 42.510 -0.849 0.000 2.251 321 c HN 0.981 nan 8.230 nan 0.000 0.502 322 K N 5.012 125.301 120.400 -0.186 0.000 2.244 322 K HA 0.744 5.069 4.320 0.008 0.000 0.260 322 K C -1.463 175.026 176.600 -0.185 0.000 0.951 322 K CA -0.452 55.774 56.287 -0.101 0.000 0.826 322 K CB 1.404 33.938 32.500 0.056 0.000 1.108 322 K HN 0.598 nan 8.250 nan 0.000 0.433 323 V N 3.352 123.130 119.914 -0.227 0.000 2.448 323 V HA 0.367 4.492 4.120 0.008 0.000 0.295 323 V C -0.882 175.060 176.094 -0.253 0.000 1.025 323 V CA -0.684 61.401 62.300 -0.357 0.000 0.859 323 V CB 1.765 33.367 31.823 -0.367 0.000 0.988 323 V HN 0.883 nan 8.190 nan 0.000 0.431 324 S N 5.207 120.752 115.700 -0.258 0.000 2.500 324 S HA 0.665 5.140 4.470 0.008 0.000 0.301 324 S C -0.618 173.890 174.600 -0.153 0.000 1.092 324 S CA -0.803 57.303 58.200 -0.157 0.000 1.030 324 S CB 1.645 64.786 63.200 -0.099 0.000 1.031 324 S HN 0.819 nan 8.310 nan 0.000 0.483 325 N N 0.982 119.619 118.700 -0.105 0.000 2.598 325 N HA 0.168 4.912 4.740 0.008 0.000 0.263 325 N C 0.256 175.738 175.510 -0.047 0.000 1.254 325 N CA -0.524 52.478 53.050 -0.079 0.000 0.863 325 N CB 1.700 40.138 38.487 -0.083 0.000 1.586 325 N HN 0.591 nan 8.380 nan 0.000 0.491 326 K N 1.676 122.059 120.400 -0.029 0.000 2.103 326 K HA -0.043 4.282 4.320 0.008 0.000 0.207 326 K C 1.428 178.020 176.600 -0.014 0.000 1.048 326 K CA 1.926 58.203 56.287 -0.017 0.000 0.930 326 K CB -0.187 32.309 32.500 -0.006 0.000 0.716 326 K HN 0.524 nan 8.250 nan 0.000 0.444 327 A N 0.725 123.538 122.820 -0.011 0.000 2.239 327 A HA 0.103 4.428 4.320 0.008 0.000 0.209 327 A C 0.549 178.120 177.584 -0.021 0.000 1.171 327 A CA 0.375 52.406 52.037 -0.009 0.000 0.768 327 A CB -0.171 18.830 19.000 0.002 0.000 0.790 327 A HN 0.253 nan 8.150 nan 0.000 0.478 328 L N 0.768 121.972 121.223 -0.033 0.000 2.295 328 L HA 0.285 4.630 4.340 0.008 0.000 0.281 328 L C -1.326 175.521 176.870 -0.038 0.000 1.018 328 L CA -1.743 53.072 54.840 -0.042 0.000 0.841 328 L CB 1.873 43.895 42.059 -0.062 0.000 1.218 328 L HN 0.097 nan 8.230 nan 0.000 0.424 329 P HA -0.056 nan 4.420 nan 0.000 0.225 329 P C 0.147 177.428 177.300 -0.032 0.000 1.148 329 P CA 0.573 63.656 63.100 -0.028 0.000 0.779 329 P CB 0.571 32.257 31.700 -0.023 0.000 0.780 330 A N -0.059 122.736 122.820 -0.041 0.000 2.475 330 A HA 0.662 4.987 4.320 0.008 0.000 0.301 330 A C -2.940 174.608 177.584 -0.059 0.000 1.059 330 A CA -1.868 50.142 52.037 -0.045 0.000 0.710 330 A CB 0.717 19.691 19.000 -0.044 0.000 1.288 330 A HN -0.173 nan 8.150 nan 0.000 0.408 331 P HA 0.237 nan 4.420 nan 0.000 0.267 331 P C -0.416 176.831 177.300 -0.089 0.000 1.200 331 P CA 0.158 63.209 63.100 -0.081 0.000 0.772 331 P CB 0.425 32.083 31.700 -0.070 0.000 0.855 332 I N 1.537 122.041 120.570 -0.110 0.000 2.359 332 I HA 0.296 4.471 4.170 0.008 0.000 0.294 332 I C -0.208 175.834 176.117 -0.125 0.000 0.987 332 I CA -0.570 60.661 61.300 -0.115 0.000 1.225 332 I CB 0.883 38.808 38.000 -0.126 0.000 1.366 332 I HN 0.345 nan 8.210 nan 0.000 0.466 333 E N 7.565 127.698 120.200 -0.113 0.000 2.207 333 E HA 0.590 4.945 4.350 0.008 0.000 0.270 333 E C -1.438 175.099 176.600 -0.105 0.000 0.927 333 E CA -1.222 55.111 56.400 -0.112 0.000 0.799 333 E CB 2.019 31.656 29.700 -0.105 0.000 1.172 333 E HN 0.399 nan 8.360 nan 0.000 0.404 334 K N 1.388 121.727 120.400 -0.101 0.000 2.469 334 K HA 0.520 4.845 4.320 0.008 0.000 0.254 334 K C -0.954 175.631 176.600 -0.025 0.000 0.939 334 K CA -0.791 55.452 56.287 -0.074 0.000 0.812 334 K CB 2.460 34.901 32.500 -0.098 0.000 1.301 334 K HN 0.564 nan 8.250 nan 0.000 0.433 335 T N 1.552 116.115 114.554 0.015 0.000 2.906 335 T HA 0.645 5.000 4.350 0.008 0.000 0.295 335 T C -0.642 174.128 174.700 0.118 0.000 1.061 335 T CA -0.678 61.469 62.100 0.079 0.000 1.000 335 T CB 1.591 70.486 68.868 0.045 0.000 1.103 335 T HN 0.549 nan 8.240 nan 0.000 0.486 336 I N 1.880 122.578 120.570 0.214 0.000 2.827 336 I HA 0.682 4.857 4.170 0.008 0.000 0.298 336 I C -1.214 175.087 176.117 0.307 0.000 1.235 336 I CA -0.356 61.095 61.300 0.251 0.000 1.021 336 I CB 1.971 40.159 38.000 0.314 0.000 1.259 336 I HN 0.909 nan 8.210 nan 0.000 0.427 337 S N 5.017 120.816 115.700 0.166 0.000 2.615 337 S HA 0.425 4.900 4.470 0.008 0.000 0.269 337 S C -1.027 173.372 174.600 -0.334 0.000 1.161 337 S CA -0.985 57.145 58.200 -0.117 0.000 0.817 337 S CB 1.739 64.882 63.200 -0.096 0.000 1.131 337 S HN 0.746 nan 8.310 nan 0.000 0.467 338 K N 0.489 120.356 120.400 -0.887 0.000 2.440 338 K HA 0.462 4.787 4.320 0.008 0.000 0.270 338 K C 0.521 176.996 176.600 -0.209 0.000 0.980 338 K CA 0.100 56.041 56.287 -0.576 0.000 0.953 338 K CB 0.238 32.287 32.500 -0.753 0.000 0.925 338 K HN 0.870 nan 8.250 nan 0.000 0.497 339 A N 3.532 126.298 122.820 -0.090 0.000 2.466 339 A HA 0.104 4.429 4.320 0.008 0.000 0.238 339 A C -0.446 177.175 177.584 0.062 0.000 1.074 339 A CA 0.132 52.167 52.037 -0.002 0.000 0.774 339 A CB 0.214 19.197 19.000 -0.028 0.000 1.015 339 A HN 0.747 nan 8.150 nan 0.000 0.498 340 K N 0.229 120.713 120.400 0.141 0.000 2.118 340 K HA 0.614 4.939 4.320 0.008 0.000 0.267 340 K C 0.241 177.010 176.600 0.282 0.000 0.991 340 K CA 0.556 56.929 56.287 0.142 0.000 0.916 340 K CB 1.413 33.959 32.500 0.076 0.000 1.041 340 K HN 1.334 nan 8.250 nan 0.000 0.455 341 G N 0.938 109.866 108.800 0.214 0.000 2.317 341 G HA2 -0.077 3.888 3.960 0.008 0.000 0.445 341 G HA3 -0.077 3.888 3.960 0.008 0.000 0.445 341 G C -1.683 173.321 174.900 0.173 0.000 1.486 341 G CA -1.109 44.074 45.100 0.138 0.000 0.991 341 G HN 0.454 nan 8.290 nan 0.000 0.660 342 Q N 0.781 120.621 119.800 0.067 0.000 2.244 342 Q HA 0.452 4.796 4.340 0.008 0.000 0.278 342 Q C -1.988 174.139 176.000 0.212 0.000 1.093 342 Q CA -0.566 55.298 55.803 0.102 0.000 0.916 342 Q CB 0.441 29.203 28.738 0.039 0.000 1.159 342 Q HN 0.388 nan 8.270 nan 0.000 0.384 343 P HA 0.132 nan 4.420 nan 0.000 0.269 343 P C -1.065 176.413 177.300 0.297 0.000 1.209 343 P CA 0.048 63.370 63.100 0.370 0.000 0.776 343 P CB 0.690 32.567 31.700 0.295 0.000 0.876 344 R N 1.677 122.384 120.500 0.345 0.000 2.561 344 R HA 0.282 4.627 4.340 0.008 0.000 0.297 344 R C -0.186 176.210 176.300 0.159 0.000 0.969 344 R CA -0.848 55.385 56.100 0.221 0.000 0.879 344 R CB 1.355 31.770 30.300 0.191 0.000 1.178 344 R HN 0.548 nan 8.270 nan 0.000 0.445 345 E N 4.879 125.144 120.200 0.110 0.000 2.366 345 E HA 0.096 4.450 4.350 0.008 0.000 0.266 345 E C -1.844 174.750 176.600 -0.010 0.000 1.015 345 E CA -1.505 54.922 56.400 0.045 0.000 0.906 345 E CB 0.658 30.395 29.700 0.060 0.000 0.979 345 E HN 0.135 nan 8.360 nan 0.000 0.443 346 P HA -0.053 nan 4.420 nan 0.000 0.268 346 P C -1.146 176.097 177.300 -0.095 0.000 1.204 346 P CA 0.417 63.482 63.100 -0.059 0.000 0.768 346 P CB 0.489 32.057 31.700 -0.220 0.000 0.842 347 Q N 1.255 121.004 119.800 -0.085 0.000 2.256 347 Q HA 0.439 4.784 4.340 0.008 0.000 0.254 347 Q C -0.062 175.660 176.000 -0.463 0.000 0.916 347 Q CA -0.931 54.701 55.803 -0.284 0.000 0.932 347 Q CB 1.629 30.244 28.738 -0.204 0.000 1.207 347 Q HN 0.363 nan 8.270 nan 0.000 0.426 348 V N 0.188 119.718 119.914 -0.641 0.000 2.444 348 V HA 0.562 4.687 4.120 0.008 0.000 0.294 348 V C -1.545 174.200 176.094 -0.581 0.000 1.022 348 V CA -0.722 61.293 62.300 -0.474 0.000 0.850 348 V CB 0.473 32.102 31.823 -0.324 0.000 0.992 348 V HN 0.598 nan 8.190 nan 0.000 0.426 349 Y N 2.824 123.102 120.300 -0.036 0.000 2.338 349 Y HA 0.699 5.253 4.550 0.008 0.000 0.333 349 Y C 0.751 176.671 175.900 0.033 0.000 0.968 349 Y CA -0.682 57.419 58.100 0.001 0.000 1.123 349 Y CB 2.270 40.734 38.460 0.006 0.000 1.165 349 Y HN 0.886 nan 8.280 nan 0.000 0.452 350 T N 2.395 117.072 114.554 0.204 0.000 2.837 350 T HA 0.801 5.156 4.350 0.008 0.000 0.285 350 T C -0.601 174.228 174.700 0.215 0.000 0.984 350 T CA -0.741 61.483 62.100 0.206 0.000 1.049 350 T CB 0.709 69.700 68.868 0.206 0.000 0.947 350 T HN 0.475 nan 8.240 nan 0.000 0.472 351 L N 4.354 125.701 121.223 0.207 0.000 2.362 351 L HA 0.541 4.886 4.340 0.008 0.000 0.275 351 L C -2.248 174.668 176.870 0.076 0.000 0.998 351 L CA -2.575 52.352 54.840 0.145 0.000 0.820 351 L CB 2.148 44.290 42.059 0.138 0.000 1.270 351 L HN 0.455 nan 8.230 nan 0.000 0.415 352 P HA 0.307 nan 4.420 nan 0.000 0.277 352 P C -2.676 174.481 177.300 -0.238 0.000 1.271 352 P CA -1.659 61.362 63.100 -0.132 0.000 0.795 352 P CB -0.397 31.359 31.700 0.093 0.000 1.101 353 P HA 0.033 nan 4.420 nan 0.000 0.269 353 P C 0.256 177.450 177.300 -0.177 0.000 1.209 353 P CA 0.116 63.000 63.100 -0.361 0.000 0.776 353 P CB 0.075 31.462 31.700 -0.523 0.000 0.876 354 S N 2.152 117.779 115.700 -0.121 0.000 2.568 354 S HA 0.008 4.482 4.470 0.008 0.000 0.282 354 S C 1.482 176.051 174.600 -0.051 0.000 1.338 354 S CA -0.268 57.893 58.200 -0.065 0.000 1.045 354 S CB 0.158 63.323 63.200 -0.058 0.000 0.873 354 S HN 0.475 nan 8.310 nan 0.000 0.516 355 R N 1.910 122.399 120.500 -0.017 0.000 2.096 355 R HA -0.107 4.238 4.340 0.008 0.000 0.235 355 R C 0.883 177.178 176.300 -0.008 0.000 1.127 355 R CA 1.937 58.038 56.100 0.001 0.000 0.968 355 R CB -0.443 29.867 30.300 0.017 0.000 0.861 355 R HN 0.741 nan 8.270 nan 0.000 0.440 356 D N 0.301 120.692 120.400 -0.016 0.000 2.221 356 D HA -0.182 4.463 4.640 0.008 0.000 0.204 356 D C 1.444 177.726 176.300 -0.029 0.000 0.982 356 D CA 1.039 55.027 54.000 -0.019 0.000 0.857 356 D CB -0.076 40.712 40.800 -0.021 0.000 0.934 356 D HN 0.462 nan 8.370 nan 0.000 0.475 357 E N 0.038 120.210 120.200 -0.047 0.000 2.285 357 E HA -0.012 4.343 4.350 0.008 0.000 0.194 357 E C 1.765 178.333 176.600 -0.053 0.000 0.997 357 E CA -0.027 56.335 56.400 -0.063 0.000 0.845 357 E CB 0.076 29.716 29.700 -0.100 0.000 0.782 357 E HN 0.255 nan 8.360 nan 0.000 0.491 358 L N 0.482 121.684 121.223 -0.035 0.000 2.633 358 L HA -0.077 4.268 4.340 0.008 0.000 0.235 358 L C 2.188 179.063 176.870 0.009 0.000 1.163 358 L CA 0.646 55.484 54.840 -0.004 0.000 0.859 358 L CB -0.226 41.852 42.059 0.032 0.000 0.973 358 L HN 0.110 nan 8.230 nan 0.000 0.451 359 T N -1.150 113.402 114.554 -0.004 0.000 3.129 359 T HA 0.035 4.390 4.350 0.008 0.000 0.251 359 T C 0.927 175.624 174.700 -0.005 0.000 1.117 359 T CA 0.101 62.200 62.100 -0.000 0.000 1.034 359 T CB 0.010 68.876 68.868 -0.003 0.000 0.968 359 T HN -0.018 nan 8.240 nan 0.000 0.526 360 K N 1.747 122.138 120.400 -0.015 0.000 2.095 360 K HA 0.395 4.719 4.320 0.008 0.000 0.252 360 K C 0.758 177.350 176.600 -0.013 0.000 0.977 360 K CA -0.726 55.549 56.287 -0.019 0.000 0.900 360 K CB 0.693 33.171 32.500 -0.035 0.000 1.060 360 K HN -0.094 nan 8.250 nan 0.000 0.449 361 N N 0.937 119.631 118.700 -0.012 0.000 2.309 361 N HA -0.108 4.637 4.740 0.008 0.000 0.182 361 N C -0.121 175.382 175.510 -0.012 0.000 1.018 361 N CA 1.021 54.068 53.050 -0.004 0.000 0.876 361 N CB 0.335 38.819 38.487 -0.004 0.000 0.972 361 N HN 0.443 nan 8.380 nan 0.000 0.434 362 Q N 0.008 119.788 119.800 -0.034 0.000 2.394 362 Q HA 0.529 4.874 4.340 0.008 0.000 0.273 362 Q C -0.772 175.173 176.000 -0.092 0.000 1.089 362 Q CA -0.805 54.963 55.803 -0.058 0.000 0.812 362 Q CB 3.207 31.908 28.738 -0.063 0.000 1.353 362 Q HN -0.039 nan 8.270 nan 0.000 0.438 363 V N -1.818 118.011 119.914 -0.141 0.000 3.074 363 V HA 0.746 4.870 4.120 0.008 0.000 0.314 363 V C -0.504 175.423 176.094 -0.279 0.000 1.117 363 V CA -0.794 61.377 62.300 -0.215 0.000 1.014 363 V CB 2.145 33.797 31.823 -0.285 0.000 1.057 363 V HN 0.679 nan 8.190 nan 0.000 0.438 364 S N 2.638 118.159 115.700 -0.299 0.000 2.474 364 S HA 0.738 5.213 4.470 0.008 0.000 0.321 364 S C -0.771 173.617 174.600 -0.354 0.000 1.080 364 S CA -0.363 57.668 58.200 -0.281 0.000 1.106 364 S CB 0.913 64.004 63.200 -0.182 0.000 0.984 364 S HN 0.583 nan 8.310 nan 0.000 0.464 365 L N 3.377 124.352 121.223 -0.414 0.000 2.275 365 L HA 0.476 4.821 4.340 0.008 0.000 0.288 365 L C 0.525 177.335 176.870 -0.100 0.000 1.046 365 L CA 0.228 54.850 54.840 -0.363 0.000 0.805 365 L CB 1.048 42.764 42.059 -0.571 0.000 1.193 365 L HN 0.538 nan 8.230 nan 0.000 0.426 366 T N 1.742 116.371 114.554 0.124 0.000 2.823 366 T HA 0.345 4.700 4.350 0.008 0.000 0.279 366 T C -0.777 174.185 174.700 0.436 0.000 0.998 366 T CA -0.358 61.919 62.100 0.295 0.000 0.994 366 T CB 1.272 70.271 68.868 0.218 0.000 0.960 366 T HN 0.625 nan 8.240 nan 0.000 0.448 367 c N 5.610 124.488 118.600 0.463 0.000 2.293 367 c HA 0.716 5.291 4.570 0.008 0.000 0.323 367 c C -0.355 173.834 174.090 0.165 0.000 1.240 367 c CA -0.974 55.479 56.329 0.206 0.000 1.497 367 c CB -1.292 41.156 42.510 -0.103 0.000 2.171 367 c HN 0.860 nan 8.230 nan 0.000 0.465 368 L N 7.791 129.078 121.223 0.106 0.000 2.276 368 L HA 0.732 5.077 4.340 0.008 0.000 0.286 368 L C -0.652 176.194 176.870 -0.039 0.000 1.061 368 L CA 0.355 55.135 54.840 -0.100 0.000 0.807 368 L CB 1.343 43.343 42.059 -0.099 0.000 1.177 368 L HN 0.512 nan 8.230 nan 0.000 0.429 369 V N 6.100 125.998 119.914 -0.027 0.000 2.376 369 V HA 0.561 4.686 4.120 0.008 0.000 0.287 369 V C -0.236 176.032 176.094 0.290 0.000 1.015 369 V CA -0.657 61.673 62.300 0.050 0.000 0.834 369 V CB 1.111 32.915 31.823 -0.032 0.000 1.001 369 V HN 0.901 nan 8.190 nan 0.000 0.428 370 K N 2.384 122.934 120.400 0.250 0.000 2.433 370 K HA 0.859 5.184 4.320 0.008 0.000 0.252 370 K C 0.560 177.295 176.600 0.224 0.000 1.015 370 K CA -0.290 56.158 56.287 0.268 0.000 0.860 370 K CB 2.154 34.736 32.500 0.137 0.000 1.359 370 K HN 0.989 nan 8.250 nan 0.000 0.452 371 G N 0.477 109.346 108.800 0.115 0.000 2.143 371 G HA2 -0.253 3.712 3.960 0.008 0.000 0.249 371 G HA3 -0.253 3.712 3.960 0.008 0.000 0.249 371 G C -0.315 174.656 174.900 0.119 0.000 0.981 371 G CA 0.586 45.734 45.100 0.080 0.000 0.665 371 G HN 0.679 nan 8.290 nan 0.000 0.528 372 F N -1.117 118.883 119.950 0.083 0.000 2.399 372 F HA 0.875 5.407 4.527 0.007 0.000 0.328 372 F C -0.251 175.725 175.800 0.294 0.000 1.084 372 F CA -2.280 55.728 58.000 0.013 0.000 1.053 372 F CB 1.184 40.002 39.000 -0.304 0.000 1.209 372 F HN 0.151 nan 8.300 nan 0.000 0.502 373 Y N 2.530 123.055 120.300 0.375 0.000 2.474 373 Y HA 0.419 4.974 4.550 0.008 0.000 0.326 373 Y C -2.822 173.382 175.900 0.508 0.000 1.160 373 Y CA -2.297 56.062 58.100 0.431 0.000 1.056 373 Y CB 2.174 40.799 38.460 0.275 0.000 1.330 373 Y HN 0.494 nan 8.280 nan 0.000 0.447 374 P HA 0.098 nan 4.420 nan 0.000 0.293 374 P C 0.368 177.589 177.300 -0.131 0.000 1.298 374 P CA 0.364 63.016 63.100 -0.748 0.000 0.757 374 P CB 0.657 31.984 31.700 -0.621 0.000 1.262 375 S N -2.836 112.553 115.700 -0.517 0.000 2.522 375 S HA -0.021 4.454 4.470 0.008 0.000 0.227 375 S C 0.389 174.965 174.600 -0.039 0.000 0.986 375 S CA 0.118 57.994 58.200 -0.539 0.000 0.929 375 S CB -0.949 61.485 63.200 -1.277 0.000 0.769 375 S HN 0.304 nan 8.310 nan 0.000 0.529 376 D N 1.832 122.199 120.400 -0.055 0.000 2.401 376 D HA 0.412 5.057 4.640 0.008 0.000 0.254 376 D C -0.305 175.975 176.300 -0.033 0.000 1.192 376 D CA 0.539 54.514 54.000 -0.042 0.000 0.885 376 D CB 0.791 41.560 40.800 -0.052 0.000 1.147 376 D HN 0.407 nan 8.370 nan 0.000 0.478 377 I N 0.302 120.832 120.570 -0.066 0.000 2.842 377 I HA 0.450 4.625 4.170 0.008 0.000 0.296 377 I C -1.817 174.233 176.117 -0.112 0.000 1.538 377 I CA -0.535 60.689 61.300 -0.126 0.000 0.994 377 I CB 1.742 39.532 38.000 -0.351 0.000 1.372 377 I HN 0.394 nan 8.210 nan 0.000 0.478 378 A N 5.507 128.261 122.820 -0.110 0.000 2.413 378 A HA 0.913 5.238 4.320 0.008 0.000 0.307 378 A C -1.779 175.743 177.584 -0.103 0.000 1.087 378 A CA -0.512 51.484 52.037 -0.068 0.000 0.750 378 A CB 2.019 20.999 19.000 -0.032 0.000 1.296 378 A HN 0.428 nan 8.150 nan 0.000 0.423 379 V N 1.758 121.628 119.914 -0.074 0.000 2.668 379 V HA 0.493 4.618 4.120 0.008 0.000 0.304 379 V C -0.554 175.450 176.094 -0.149 0.000 1.071 379 V CA -0.441 61.765 62.300 -0.156 0.000 0.894 379 V CB 1.554 33.283 31.823 -0.157 0.000 1.008 379 V HN 1.040 nan 8.190 nan 0.000 0.425 380 E N 2.516 122.551 120.200 -0.276 0.000 2.392 380 E HA 0.613 4.967 4.350 0.008 0.000 0.269 380 E C -1.779 174.532 176.600 -0.481 0.000 0.924 380 E CA -0.762 55.445 56.400 -0.321 0.000 0.784 380 E CB 2.805 32.480 29.700 -0.041 0.000 1.292 380 E HN 0.555 nan 8.360 nan 0.000 0.447 381 W N 0.563 121.559 121.300 -0.507 0.000 2.781 381 W HA 0.429 5.093 4.660 0.007 0.000 0.345 381 W C -0.125 176.376 176.519 -0.031 0.000 1.085 381 W CA -0.270 56.938 57.345 -0.229 0.000 1.198 381 W CB 1.685 30.991 29.460 -0.257 0.000 1.423 381 W HN 0.337 nan 8.180 nan 0.000 0.532 382 E N 0.741 121.147 120.200 0.342 0.000 2.446 382 E HA 0.631 4.985 4.350 0.008 0.000 0.276 382 E C -1.504 175.254 176.600 0.264 0.000 0.969 382 E CA -1.191 55.361 56.400 0.252 0.000 0.800 382 E CB 2.410 32.202 29.700 0.154 0.000 1.341 382 E HN 0.122 nan 8.360 nan 0.000 0.460 383 S N 1.095 116.882 115.700 0.145 0.000 2.566 383 S HA 0.240 4.715 4.470 0.008 0.000 0.273 383 S C -0.506 174.073 174.600 -0.034 0.000 1.157 383 S CA -0.527 57.665 58.200 -0.013 0.000 0.938 383 S CB 0.763 63.831 63.200 -0.219 0.000 1.087 383 S HN 0.738 nan 8.310 nan 0.000 0.474 384 N N 2.685 121.348 118.700 -0.062 0.000 2.740 384 N HA -0.204 4.541 4.740 0.008 0.000 0.248 384 N C 0.830 176.337 175.510 -0.004 0.000 1.062 384 N CA 1.484 54.509 53.050 -0.040 0.000 0.704 384 N CB -1.292 37.161 38.487 -0.056 0.000 0.968 384 N HN 1.851 nan 8.380 nan 0.000 0.547 385 G N -1.207 107.601 108.800 0.015 0.000 2.184 385 G HA2 -0.325 3.640 3.960 0.008 0.000 0.264 385 G HA3 -0.325 3.640 3.960 0.008 0.000 0.264 385 G C -0.258 174.669 174.900 0.045 0.000 0.975 385 G CA 0.801 45.919 45.100 0.029 0.000 0.642 385 G HN 0.593 nan 8.290 nan 0.000 0.536 386 Q N 0.500 120.335 119.800 0.058 0.000 2.333 386 Q HA 0.520 4.864 4.340 0.008 0.000 0.267 386 Q C -2.664 173.403 176.000 0.112 0.000 1.012 386 Q CA -2.146 53.699 55.803 0.071 0.000 0.824 386 Q CB 2.153 30.927 28.738 0.060 0.000 1.290 386 Q HN 0.151 nan 8.270 nan 0.000 0.449 387 P HA 0.014 nan 4.420 nan 0.000 0.265 387 P C -0.608 176.816 177.300 0.206 0.000 1.193 387 P CA 0.231 63.436 63.100 0.176 0.000 0.765 387 P CB 0.615 32.417 31.700 0.170 0.000 0.823 388 E N 2.393 122.760 120.200 0.279 0.000 2.227 388 E HA 0.104 4.459 4.350 0.008 0.000 0.282 388 E C 0.476 177.302 176.600 0.376 0.000 1.015 388 E CA -0.093 56.481 56.400 0.291 0.000 0.823 388 E CB 0.898 30.785 29.700 0.311 0.000 1.081 388 E HN 0.444 nan 8.360 nan 0.000 0.396 389 N N 1.568 120.411 118.700 0.238 0.000 2.368 389 N HA -0.055 4.689 4.740 0.008 0.000 0.178 389 N C 0.626 176.127 175.510 -0.015 0.000 1.076 389 N CA -0.074 53.060 53.050 0.140 0.000 0.889 389 N CB 0.173 38.694 38.487 0.056 0.000 1.040 389 N HN 0.248 nan 8.380 nan 0.000 0.463 390 N N 0.328 119.053 118.700 0.042 0.000 3.303 390 N HA 0.030 4.775 4.740 0.008 0.000 0.304 390 N C -1.296 174.208 175.510 -0.010 0.000 1.302 390 N CA -0.413 52.616 53.050 -0.035 0.000 1.213 390 N CB 0.032 38.499 38.487 -0.033 0.000 1.481 390 N HN 0.352 nan 8.380 nan 0.000 0.546 391 Y N -1.119 119.150 120.300 -0.052 0.000 2.576 391 Y HA 0.658 5.213 4.550 0.008 0.000 0.346 391 Y C -1.273 174.647 175.900 0.034 0.000 1.018 391 Y CA -1.253 56.819 58.100 -0.047 0.000 1.050 391 Y CB 1.070 39.516 38.460 -0.024 0.000 1.280 391 Y HN -0.231 nan 8.280 nan 0.000 0.474 392 K N 1.669 122.183 120.400 0.189 0.000 2.422 392 K HA 0.603 4.928 4.320 0.008 0.000 0.251 392 K C -1.431 175.325 176.600 0.260 0.000 0.933 392 K CA -0.765 55.604 56.287 0.137 0.000 0.798 392 K CB 2.307 34.840 32.500 0.054 0.000 1.238 392 K HN 0.935 nan 8.250 nan 0.000 0.428 393 T N 1.131 115.827 114.554 0.236 0.000 2.861 393 T HA 0.338 4.693 4.350 0.008 0.000 0.287 393 T C -0.125 174.673 174.700 0.163 0.000 1.003 393 T CA -0.656 61.588 62.100 0.240 0.000 0.977 393 T CB 1.479 70.498 68.868 0.250 0.000 0.996 393 T HN 0.667 nan 8.240 nan 0.000 0.448 394 T N 1.652 116.310 114.554 0.174 0.000 2.868 394 T HA 0.473 4.828 4.350 0.008 0.000 0.292 394 T C -2.525 172.238 174.700 0.104 0.000 1.028 394 T CA -1.549 60.630 62.100 0.132 0.000 1.059 394 T CB -0.007 68.956 68.868 0.159 0.000 0.991 394 T HN 0.197 nan 8.240 nan 0.000 0.531 395 P HA 0.301 nan 4.420 nan 0.000 0.271 395 P C -2.543 174.783 177.300 0.042 0.000 1.233 395 P CA -1.373 61.757 63.100 0.050 0.000 0.789 395 P CB -0.837 30.883 31.700 0.033 0.000 0.951 396 P HA 0.082 nan 4.420 nan 0.000 0.269 396 P C -0.841 176.460 177.300 0.002 0.000 1.215 396 P CA 0.301 63.441 63.100 0.066 0.000 0.780 396 P CB 0.385 32.105 31.700 0.033 0.000 0.898 397 V N 3.447 123.250 119.914 -0.185 0.000 2.604 397 V HA 0.241 4.366 4.120 0.008 0.000 0.305 397 V C -0.054 175.928 176.094 -0.186 0.000 1.043 397 V CA -0.908 61.223 62.300 -0.282 0.000 0.888 397 V CB 1.831 33.168 31.823 -0.810 0.000 0.995 397 V HN 0.365 nan 8.190 nan 0.000 0.429 398 L N 4.109 125.276 121.223 -0.092 0.000 2.410 398 L HA 0.391 4.736 4.340 0.008 0.000 0.273 398 L C 0.081 176.870 176.870 -0.135 0.000 1.144 398 L CA 0.852 55.479 54.840 -0.355 0.000 0.863 398 L CB 0.445 42.368 42.059 -0.225 0.000 1.140 398 L HN 0.695 nan 8.230 nan 0.000 0.463 399 D N 1.153 121.468 120.400 -0.142 0.000 2.437 399 D HA 0.213 4.857 4.640 0.008 0.000 0.259 399 D C 0.965 177.238 176.300 -0.045 0.000 1.118 399 D CA 0.374 54.407 54.000 0.054 0.000 1.017 399 D CB 1.955 42.814 40.800 0.098 0.000 1.120 399 D HN 0.648 nan 8.370 nan 0.000 0.541 400 S N -0.070 115.619 115.700 -0.019 0.000 2.469 400 S HA -0.183 4.292 4.470 0.008 0.000 0.238 400 S C 0.860 175.429 174.600 -0.053 0.000 0.998 400 S CA 1.131 59.312 58.200 -0.032 0.000 0.957 400 S CB -0.148 63.038 63.200 -0.023 0.000 0.764 400 S HN 0.552 nan 8.310 nan 0.000 0.514 401 D N -0.473 119.886 120.400 -0.068 0.000 2.369 401 D HA 0.309 4.954 4.640 0.008 0.000 0.211 401 D C 1.365 177.600 176.300 -0.107 0.000 1.077 401 D CA 0.457 54.413 54.000 -0.074 0.000 0.842 401 D CB -0.337 40.428 40.800 -0.057 0.000 0.947 401 D HN 0.519 nan 8.370 nan 0.000 0.509 402 G N 0.255 108.964 108.800 -0.151 0.000 2.195 402 G HA2 -0.290 3.675 3.960 0.008 0.000 0.246 402 G HA3 -0.290 3.675 3.960 0.008 0.000 0.246 402 G C 0.534 175.273 174.900 -0.269 0.000 0.984 402 G CA 0.439 45.416 45.100 -0.205 0.000 0.633 402 G HN 0.798 nan 8.290 nan 0.000 0.525 403 S N -0.414 115.155 115.700 -0.218 0.000 2.652 403 S HA 0.817 5.292 4.470 0.008 0.000 0.267 403 S C -0.053 174.225 174.600 -0.537 0.000 1.201 403 S CA -0.548 57.546 58.200 -0.177 0.000 0.996 403 S CB 1.233 64.401 63.200 -0.053 0.000 1.054 403 S HN 0.442 nan 8.310 nan 0.000 0.561 404 F N 0.441 120.164 119.950 -0.377 0.000 2.523 404 F HA 0.716 5.247 4.527 0.008 0.000 0.329 404 F C -0.117 175.230 175.800 -0.755 0.000 1.061 404 F CA -1.068 56.542 58.000 -0.650 0.000 0.967 404 F CB 1.688 40.102 39.000 -0.976 0.000 1.218 404 F HN 0.727 nan 8.300 nan 0.000 0.480 405 F N 1.582 121.362 119.950 -0.284 0.000 2.603 405 F HA 0.911 5.443 4.527 0.008 0.000 0.317 405 F C -1.924 173.983 175.800 0.179 0.000 1.066 405 F CA -1.482 56.492 58.000 -0.044 0.000 0.941 405 F CB 1.446 40.420 39.000 -0.044 0.000 1.291 405 F HN 0.341 nan 8.300 nan 0.000 0.472 406 L N 0.146 121.578 121.223 0.350 0.000 2.491 406 L HA 0.728 5.073 4.340 0.008 0.000 0.254 406 L C -2.228 174.778 176.870 0.227 0.000 1.048 406 L CA -1.741 53.240 54.840 0.235 0.000 0.855 406 L CB 1.304 43.508 42.059 0.242 0.000 1.466 406 L HN 0.729 nan 8.230 nan 0.000 0.409 407 Y N -0.722 119.738 120.300 0.266 0.000 2.446 407 Y HA 0.771 5.325 4.550 0.007 0.000 0.345 407 Y C 0.159 176.182 175.900 0.204 0.000 0.984 407 Y CA -0.502 57.740 58.100 0.237 0.000 1.058 407 Y CB 2.501 41.098 38.460 0.229 0.000 1.220 407 Y HN 0.774 nan 8.280 nan 0.000 0.455 408 S N 2.692 118.624 115.700 0.387 0.000 2.473 408 S HA 0.477 4.952 4.470 0.008 0.000 0.307 408 S C -1.102 173.789 174.600 0.485 0.000 1.094 408 S CA -0.819 57.632 58.200 0.418 0.000 1.070 408 S CB 0.513 63.938 63.200 0.375 0.000 1.019 408 S HN 0.617 nan 8.310 nan 0.000 0.480 409 K N 4.335 124.942 120.400 0.345 0.000 2.394 409 K HA 0.518 4.843 4.320 0.008 0.000 0.260 409 K C -1.448 175.132 176.600 -0.033 0.000 0.967 409 K CA -0.751 55.619 56.287 0.138 0.000 0.855 409 K CB 0.932 33.473 32.500 0.068 0.000 1.101 409 K HN 0.509 nan 8.250 nan 0.000 0.433 410 L N 3.412 124.388 121.223 -0.413 0.000 2.307 410 L HA 0.482 4.827 4.340 0.008 0.000 0.284 410 L C -0.985 175.593 176.870 -0.487 0.000 1.023 410 L CA 0.256 54.683 54.840 -0.689 0.000 0.810 410 L CB 1.977 43.042 42.059 -1.657 0.000 1.231 410 L HN 0.556 nan 8.230 nan 0.000 0.423 411 T N 5.152 119.516 114.554 -0.317 0.000 2.794 411 T HA 0.704 5.058 4.350 0.008 0.000 0.280 411 T C -0.713 173.838 174.700 -0.249 0.000 0.987 411 T CA -0.300 61.650 62.100 -0.250 0.000 0.993 411 T CB 1.250 70.028 68.868 -0.149 0.000 0.939 411 T HN 0.652 nan 8.240 nan 0.000 0.449 412 V N 0.097 119.858 119.914 -0.255 0.000 3.049 412 V HA 0.633 4.758 4.120 0.008 0.000 0.309 412 V C -0.832 175.209 176.094 -0.089 0.000 1.148 412 V CA -1.316 60.873 62.300 -0.184 0.000 0.990 412 V CB 2.006 33.638 31.823 -0.318 0.000 1.039 412 V HN 0.600 nan 8.190 nan 0.000 0.430 413 D N 2.067 122.459 120.400 -0.013 0.000 2.472 413 D HA 0.067 4.711 4.640 0.008 0.000 0.237 413 D C 0.951 177.291 176.300 0.066 0.000 1.141 413 D CA 0.559 54.574 54.000 0.024 0.000 0.875 413 D CB 1.451 42.281 40.800 0.050 0.000 1.192 413 D HN 0.877 nan 8.370 nan 0.000 0.450 414 K N 1.351 121.789 120.400 0.063 0.000 2.097 414 K HA -0.187 4.137 4.320 0.008 0.000 0.206 414 K C 1.836 178.540 176.600 0.174 0.000 1.049 414 K CA 1.430 57.786 56.287 0.114 0.000 0.933 414 K CB 0.007 32.553 32.500 0.077 0.000 0.717 414 K HN 0.415 nan 8.250 nan 0.000 0.442 415 S N 0.799 116.571 115.700 0.120 0.000 2.374 415 S HA -0.201 4.274 4.470 0.008 0.000 0.227 415 S C 1.989 176.671 174.600 0.136 0.000 1.037 415 S CA 1.030 59.294 58.200 0.107 0.000 1.024 415 S CB -0.444 62.801 63.200 0.074 0.000 0.861 415 S HN 0.376 nan 8.310 nan 0.000 0.456 416 R N -0.347 120.264 120.500 0.185 0.000 2.075 416 R HA -0.028 4.317 4.340 0.008 0.000 0.232 416 R C 2.236 178.740 176.300 0.340 0.000 1.126 416 R CA 1.277 57.529 56.100 0.253 0.000 0.963 416 R CB -0.641 29.872 30.300 0.354 0.000 0.858 416 R HN 0.700 nan 8.270 nan 0.000 0.435 417 W N 2.293 123.701 121.300 0.180 0.000 2.317 417 W HA -0.253 4.410 4.660 0.005 0.000 0.318 417 W C 1.531 178.120 176.519 0.117 0.000 1.227 417 W CA 1.417 58.861 57.345 0.165 0.000 1.269 417 W CB -0.012 29.474 29.460 0.043 0.000 1.155 417 W HN 0.141 nan 8.180 nan 0.000 0.484 418 Q N 0.223 120.070 119.800 0.078 0.000 2.224 418 Q HA -0.197 4.147 4.340 0.008 0.000 0.203 418 Q C 1.995 177.942 176.000 -0.089 0.000 0.970 418 Q CA 1.408 57.189 55.803 -0.037 0.000 0.865 418 Q CB -0.564 28.217 28.738 0.072 0.000 0.922 418 Q HN 0.587 nan 8.270 nan 0.000 0.445 419 Q N -1.017 118.759 119.800 -0.040 0.000 2.472 419 Q HA 0.056 4.401 4.340 0.008 0.000 0.208 419 Q C 0.714 176.662 176.000 -0.086 0.000 0.958 419 Q CA 0.525 56.304 55.803 -0.041 0.000 0.932 419 Q CB 0.368 29.109 28.738 0.004 0.000 1.007 419 Q HN 0.554 nan 8.270 nan 0.000 0.508 420 G N 0.811 109.516 108.800 -0.158 0.000 2.157 420 G HA2 -0.215 3.750 3.960 0.008 0.000 0.239 420 G HA3 -0.215 3.750 3.960 0.008 0.000 0.239 420 G C -0.179 174.619 174.900 -0.170 0.000 0.982 420 G CA -0.223 44.755 45.100 -0.203 0.000 0.650 420 G HN 0.247 nan 8.290 nan 0.000 0.527 421 N N -0.077 118.544 118.700 -0.133 0.000 2.395 421 N HA 0.280 5.025 4.740 0.008 0.000 0.246 421 N C 0.341 175.664 175.510 -0.313 0.000 1.246 421 N CA 0.412 53.316 53.050 -0.243 0.000 0.879 421 N CB 1.306 39.605 38.487 -0.314 0.000 1.098 421 N HN 0.175 nan 8.380 nan 0.000 0.444 422 V N 3.222 122.913 119.914 -0.371 0.000 2.394 422 V HA 0.402 4.527 4.120 0.008 0.000 0.282 422 V C -0.282 175.598 176.094 -0.356 0.000 1.031 422 V CA -0.473 61.706 62.300 -0.202 0.000 0.881 422 V CB 0.127 31.895 31.823 -0.091 0.000 0.982 422 V HN 0.382 nan 8.190 nan 0.000 0.451 423 F N 2.447 122.515 119.950 0.197 0.000 2.492 423 F HA 0.663 5.194 4.527 0.006 0.000 0.327 423 F C 0.489 176.467 175.800 0.296 0.000 1.079 423 F CA -0.388 57.777 58.000 0.275 0.000 0.967 423 F CB 2.114 41.309 39.000 0.325 0.000 1.169 423 F HN 0.413 nan 8.300 nan 0.000 0.472 424 S N 1.653 117.622 115.700 0.449 0.000 2.532 424 S HA 0.444 4.919 4.470 0.008 0.000 0.299 424 S C -1.271 173.317 174.600 -0.020 0.000 1.105 424 S CA -0.614 57.708 58.200 0.202 0.000 1.018 424 S CB 1.063 64.326 63.200 0.105 0.000 1.021 424 S HN 0.852 nan 8.310 nan 0.000 0.483 425 c N 4.914 123.279 118.600 -0.393 0.000 2.265 425 c HA 0.732 5.306 4.570 0.008 0.000 0.332 425 c C 0.323 174.091 174.090 -0.538 0.000 1.248 425 c CA -0.215 55.574 56.329 -0.900 0.000 1.727 425 c CB -0.902 40.984 42.510 -1.039 0.000 2.348 425 c HN 0.864 nan 8.230 nan 0.000 0.519 426 S N 4.070 119.471 115.700 -0.497 0.000 2.462 426 S HA 0.642 5.117 4.470 0.008 0.000 0.294 426 S C -0.537 173.794 174.600 -0.448 0.000 1.144 426 S CA -0.457 57.477 58.200 -0.443 0.000 1.088 426 S CB 1.333 64.411 63.200 -0.204 0.000 1.009 426 S HN 0.681 nan 8.310 nan 0.000 0.484 427 V N 4.952 124.553 119.914 -0.521 0.000 2.487 427 V HA 0.464 4.589 4.120 0.008 0.000 0.298 427 V C -0.493 175.420 176.094 -0.302 0.000 1.028 427 V CA -0.549 61.526 62.300 -0.374 0.000 0.860 427 V CB 1.569 33.182 31.823 -0.349 0.000 0.991 427 V HN 0.847 nan 8.190 nan 0.000 0.427 428 M N 4.707 124.229 119.600 -0.130 0.000 2.227 428 M HA 0.612 5.097 4.480 0.008 0.000 0.335 428 M C -0.872 175.425 176.300 -0.004 0.000 1.053 428 M CA -0.277 55.026 55.300 0.005 0.000 0.973 428 M CB 1.425 34.065 32.600 0.067 0.000 1.623 428 M HN 0.847 nan 8.290 nan 0.000 0.434 429 H N 0.151 119.175 119.070 -0.078 0.000 3.085 429 H HA 0.117 4.678 4.556 0.008 0.000 0.356 429 H C 0.245 175.542 175.328 -0.052 0.000 1.178 429 H CA -0.444 55.541 56.048 -0.104 0.000 1.214 429 H CB 1.555 31.235 29.762 -0.136 0.000 1.881 429 H HN 0.810 nan 8.280 nan 0.000 0.538 430 E N 3.086 122.954 120.200 -0.552 0.000 2.160 430 E HA -0.175 4.180 4.350 0.008 0.000 0.195 430 E C 1.040 177.757 176.600 0.195 0.000 0.991 430 E CA 1.571 57.795 56.400 -0.293 0.000 0.810 430 E CB -0.019 29.490 29.700 -0.318 0.000 0.742 430 E HN 0.503 nan 8.360 nan 0.000 0.466 431 A N 0.784 123.845 122.820 0.402 0.000 2.251 431 A HA 0.224 4.549 4.320 0.008 0.000 0.209 431 A C 0.831 178.595 177.584 0.299 0.000 1.187 431 A CA -0.194 52.069 52.037 0.376 0.000 0.823 431 A CB -0.207 19.042 19.000 0.414 0.000 0.846 431 A HN 0.203 nan 8.150 nan 0.000 0.486 432 L N 0.183 121.588 121.223 0.303 0.000 2.371 432 L HA 0.219 4.563 4.340 0.008 0.000 0.272 432 L C 0.676 177.661 176.870 0.192 0.000 1.124 432 L CA -0.840 54.125 54.840 0.208 0.000 0.816 432 L CB 0.406 42.557 42.059 0.153 0.000 1.129 432 L HN 0.427 nan 8.230 nan 0.000 0.448 433 H N 3.125 122.240 119.070 0.075 0.000 3.070 433 H HA -0.035 4.526 4.556 0.008 0.000 0.313 433 H C 0.596 175.941 175.328 0.028 0.000 0.997 433 H CA 0.692 56.761 56.048 0.036 0.000 1.438 433 H CB 0.012 29.788 29.762 0.024 0.000 1.455 433 H HN 0.651 nan 8.280 nan 0.000 0.575 434 N N 2.957 121.297 118.700 -0.599 0.000 2.713 434 N HA -0.306 4.439 4.740 0.008 0.000 0.251 434 N C -0.578 174.829 175.510 -0.172 0.000 1.117 434 N CA 0.864 53.645 53.050 -0.448 0.000 0.770 434 N CB -1.299 36.959 38.487 -0.381 0.000 1.137 434 N HN 0.965 nan 8.380 nan 0.000 0.566 435 H N -3.875 115.186 119.070 -0.015 0.000 2.958 435 H HA -0.249 4.312 4.556 0.008 0.000 0.274 435 H C -0.627 174.782 175.328 0.135 0.000 1.184 435 H CA 1.304 57.384 56.048 0.053 0.000 1.143 435 H CB -1.261 28.519 29.762 0.030 0.000 1.297 435 H HN 0.590 nan 8.280 nan 0.000 0.356 436 Y N -0.573 119.762 120.300 0.058 0.000 2.521 436 Y HA 0.478 5.033 4.550 0.008 0.000 0.332 436 Y C -0.982 174.914 175.900 -0.007 0.000 1.121 436 Y CA -0.102 58.004 58.100 0.011 0.000 1.037 436 Y CB 2.255 40.710 38.460 -0.009 0.000 1.330 436 Y HN 0.109 nan 8.280 nan 0.000 0.452 437 T N 4.196 118.426 114.554 -0.540 0.000 2.853 437 T HA 0.496 4.851 4.350 0.008 0.000 0.311 437 T C -1.887 172.421 174.700 -0.653 0.000 1.307 437 T CA -0.529 61.334 62.100 -0.395 0.000 1.019 437 T CB 1.777 70.530 68.868 -0.192 0.000 1.264 437 T HN 0.728 nan 8.240 nan 0.000 0.497 438 Q N 1.454 121.040 119.800 -0.358 0.000 2.413 438 Q HA 0.695 5.040 4.340 0.008 0.000 0.276 438 Q C -1.504 174.394 176.000 -0.170 0.000 1.099 438 Q CA -1.109 54.529 55.803 -0.275 0.000 0.814 438 Q CB 2.601 31.272 28.738 -0.112 0.000 1.379 438 Q HN 0.358 nan 8.270 nan 0.000 0.436 439 K N 0.287 120.589 120.400 -0.163 0.000 2.482 439 K HA 0.443 4.767 4.320 0.008 0.000 0.251 439 K C -1.301 175.291 176.600 -0.014 0.000 0.936 439 K CA -0.209 56.028 56.287 -0.084 0.000 0.791 439 K CB 2.069 34.503 32.500 -0.110 0.000 1.213 439 K HN 0.542 nan 8.250 nan 0.000 0.428 440 S N 2.268 117.997 115.700 0.049 0.000 2.652 440 S HA 0.647 5.122 4.470 0.008 0.000 0.270 440 S C -1.211 173.504 174.600 0.191 0.000 1.243 440 S CA -0.674 57.600 58.200 0.123 0.000 0.999 440 S CB 0.842 64.099 63.200 0.094 0.000 0.973 440 S HN 0.472 nan 8.310 nan 0.000 0.544 441 L N 1.517 122.916 121.223 0.293 0.000 2.562 441 L HA 0.714 5.059 4.340 0.008 0.000 0.266 441 L C -0.774 176.365 176.870 0.448 0.000 0.949 441 L CA 0.255 55.337 54.840 0.405 0.000 0.879 441 L CB 1.682 44.052 42.059 0.518 0.000 1.278 441 L HN 0.660 nan 8.230 nan 0.000 0.404 442 S N 3.170 119.048 115.700 0.296 0.000 2.570 442 S HA 0.466 4.940 4.470 0.008 0.000 0.270 442 S C 0.146 174.560 174.600 -0.310 0.000 1.149 442 S CA -0.575 57.610 58.200 -0.025 0.000 0.837 442 S CB 1.248 64.425 63.200 -0.038 0.000 1.124 442 S HN 0.731 nan 8.310 nan 0.000 0.465 443 L N 2.890 123.571 121.223 -0.903 0.000 2.012 443 L HA 0.093 4.438 4.340 0.008 0.000 0.210 443 L C 0.796 177.545 176.870 -0.202 0.000 1.073 443 L CA 2.760 57.191 54.840 -0.683 0.000 0.748 443 L CB -2.089 39.472 42.059 -0.830 0.000 0.891 443 L HN 1.009 nan 8.230 nan 0.000 0.431 444 S N 0.000 115.594 115.700 -0.176 0.000 2.498 444 S HA 0.000 4.475 4.470 0.008 0.000 0.327 444 S CA 0.000 58.155 58.200 -0.075 0.000 1.107 444 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 444 S HN 0.000 nan 8.310 nan 0.000 0.517