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 1ykn_1_L DATA FIRST_RESID 301 DATA SEQUENCE PAQDNSRFVI RDRNWHPKAL TPDYKTSIAR SPRQALVSIP QSISETTGPN DATA SEQUENCE FSHLGFGAHD HDLLLNFNNG GLPIGERIIV AGRVVDQYGK PVPNTLVEMW DATA SEQUENCE QANAGGRERH KNDRYLAPLD PNFGGVGRXL TDSDGYYSFR TIKPGPYPWR DATA SEQUENCE NGPNDWRPAH IHFGISGPSI ATKLITQLYF EGDPLIPMCP IVKSIANPEA DATA SEQUENCE VQQLIAKLDM NNANPMDCLA YRFDIVLRGQ RKTHFENC 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 301 P HA 0.000 nan 4.420 nan 0.000 0.216 301 P C 0.000 177.300 177.300 -0.001 0.000 1.155 301 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 301 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 302 A N -0.173 122.645 122.820 -0.002 0.000 2.440 302 A HA 0.600 4.920 4.320 0.001 0.000 0.251 302 A C 0.252 177.841 177.584 0.007 0.000 1.089 302 A CA 0.706 52.744 52.037 0.003 0.000 0.779 302 A CB -0.378 18.622 19.000 0.000 0.000 1.022 302 A HN 0.744 nan 8.150 nan 0.000 0.492 303 Q N 1.118 120.924 119.800 0.010 0.000 2.301 303 Q HA 0.526 4.866 4.340 0.001 0.000 0.267 303 Q C -0.663 175.346 176.000 0.016 0.000 1.035 303 Q CA -0.387 55.421 55.803 0.008 0.000 0.856 303 Q CB 1.017 29.755 28.738 0.001 0.000 1.337 303 Q HN 0.852 nan 8.270 nan 0.000 0.450 304 D N 0.567 120.975 120.400 0.013 0.000 2.453 304 D HA 0.160 4.800 4.640 0.001 0.000 0.223 304 D C 0.077 176.375 176.300 -0.003 0.000 1.183 304 D CA -0.003 54.007 54.000 0.017 0.000 0.933 304 D CB 0.155 40.965 40.800 0.016 0.000 1.038 304 D HN 0.630 nan 8.370 nan 0.000 0.513 305 N N 0.573 119.266 118.700 -0.011 0.000 2.143 305 N HA 0.071 4.812 4.740 0.001 0.000 0.222 305 N C -0.788 174.668 175.510 -0.090 0.000 1.264 305 N CA -0.443 52.580 53.050 -0.045 0.000 0.897 305 N CB 0.591 39.053 38.487 -0.041 0.000 1.092 305 N HN 0.039 nan 8.380 nan 0.000 0.516 306 S N -0.116 115.523 115.700 -0.102 0.000 2.638 306 S HA 0.677 5.147 4.470 0.001 0.000 0.302 306 S C -0.620 173.810 174.600 -0.283 0.000 1.096 306 S CA -0.917 57.139 58.200 -0.240 0.000 0.953 306 S CB 2.218 65.210 63.200 -0.347 0.000 1.107 306 S HN 0.022 nan 8.310 nan 0.000 0.503 307 R N 0.118 120.345 120.500 -0.455 0.000 2.807 307 R HA 0.587 4.927 4.340 0.001 0.000 0.276 307 R C -1.728 174.143 176.300 -0.714 0.000 0.979 307 R CA -0.621 55.269 56.100 -0.349 0.000 0.928 307 R CB 1.071 31.251 30.300 -0.200 0.000 1.191 307 R HN 0.604 nan 8.270 nan 0.000 0.471 308 F N 0.154 120.123 119.950 0.032 0.000 2.482 308 F HA 0.304 4.831 4.527 0.001 0.000 0.331 308 F C 0.582 176.413 175.800 0.051 0.000 1.115 308 F CA -1.034 56.997 58.000 0.052 0.000 0.955 308 F CB 1.636 40.663 39.000 0.045 0.000 1.136 308 F HN 0.003 nan 8.300 nan 0.000 0.452 309 V N 5.380 125.394 119.914 0.166 0.000 2.539 309 V HA -0.118 4.002 4.120 0.001 0.000 0.300 309 V C 0.706 176.873 176.094 0.122 0.000 1.019 309 V CA -0.160 62.203 62.300 0.104 0.000 1.160 309 V CB -0.666 31.174 31.823 0.029 0.000 0.901 309 V HN 0.351 nan 8.190 nan 0.000 0.481 310 I N 5.293 125.920 120.570 0.095 0.000 2.948 310 I HA -0.034 4.136 4.170 0.001 0.000 0.303 310 I C 1.111 177.281 176.117 0.088 0.000 1.224 310 I CA 0.630 61.984 61.300 0.090 0.000 1.442 310 I CB -0.497 37.543 38.000 0.068 0.000 1.328 310 I HN 0.646 nan 8.210 nan 0.000 0.578 311 R N 3.233 123.796 120.500 0.105 0.000 2.539 311 R HA 0.063 4.403 4.340 0.001 0.000 0.275 311 R C -0.052 176.342 176.300 0.158 0.000 1.077 311 R CA -0.455 55.734 56.100 0.149 0.000 1.097 311 R CB 0.447 30.835 30.300 0.147 0.000 1.018 311 R HN 0.484 nan 8.270 nan 0.000 0.483 312 D N 2.498 123.015 120.400 0.195 0.000 2.441 312 D HA 0.059 4.700 4.640 0.001 0.000 0.221 312 D C 0.384 176.856 176.300 0.287 0.000 1.156 312 D CA -0.068 54.035 54.000 0.170 0.000 0.896 312 D CB 0.601 41.455 40.800 0.090 0.000 1.028 312 D HN 0.383 nan 8.370 nan 0.000 0.509 313 R N 2.369 123.001 120.500 0.220 0.000 2.357 313 R HA 0.038 4.379 4.340 0.001 0.000 0.202 313 R C 0.916 177.331 176.300 0.192 0.000 1.047 313 R CA 0.256 56.486 56.100 0.217 0.000 1.034 313 R CB 0.255 30.635 30.300 0.133 0.000 0.875 313 R HN 0.318 nan 8.270 nan 0.000 0.473 314 N N -0.546 118.266 118.700 0.186 0.000 2.299 314 N HA -0.082 4.659 4.740 0.001 0.000 0.187 314 N C 0.782 176.411 175.510 0.199 0.000 1.099 314 N CA 0.339 53.483 53.050 0.157 0.000 0.867 314 N CB 0.252 38.817 38.487 0.130 0.000 0.974 314 N HN 0.416 nan 8.380 nan 0.000 0.477 315 W N 1.575 122.880 121.300 0.008 0.000 2.526 315 W HA 0.019 4.678 4.660 -0.001 0.000 0.294 315 W C 0.417 176.874 176.519 -0.104 0.000 1.181 315 W CA 0.564 57.865 57.345 -0.074 0.000 1.373 315 W CB -0.087 29.283 29.460 -0.150 0.000 1.112 315 W HN -0.012 nan 8.180 nan 0.000 0.545 316 H N 1.552 120.723 119.070 0.168 0.000 2.757 316 H HA 0.080 4.637 4.556 0.002 0.000 0.370 316 H C -1.787 173.548 175.328 0.011 0.000 1.172 316 H CA -0.765 55.319 56.048 0.059 0.000 1.426 316 H CB -0.046 29.784 29.762 0.113 0.000 1.438 316 H HN -0.108 nan 8.280 nan 0.000 0.612 317 P HA 0.030 nan 4.420 nan 0.000 0.271 317 P C 0.110 177.471 177.300 0.101 0.000 1.216 317 P CA -0.407 62.740 63.100 0.078 0.000 0.776 317 P CB 1.156 32.902 31.700 0.076 0.000 0.881 318 K N 1.580 122.027 120.400 0.078 0.000 2.143 318 K HA 0.211 4.531 4.320 0.001 0.000 0.239 318 K C 1.533 178.174 176.600 0.069 0.000 1.048 318 K CA -0.138 56.193 56.287 0.072 0.000 0.867 318 K CB -0.148 32.386 32.500 0.056 0.000 1.088 318 K HN 0.466 nan 8.250 nan 0.000 0.510 319 A N 0.362 123.213 122.820 0.053 0.000 1.935 319 A HA -0.029 4.292 4.320 0.001 0.000 0.214 319 A C 0.708 178.312 177.584 0.035 0.000 1.178 319 A CA 0.617 52.680 52.037 0.044 0.000 0.640 319 A CB -0.026 18.992 19.000 0.030 0.000 0.825 319 A HN 0.377 nan 8.150 nan 0.000 0.447 320 L N 1.985 123.226 121.223 0.030 0.000 2.264 320 L HA 0.508 4.848 4.340 0.001 0.000 0.287 320 L C -0.323 176.568 176.870 0.035 0.000 1.039 320 L CA 0.430 55.282 54.840 0.019 0.000 0.829 320 L CB 0.803 42.870 42.059 0.013 0.000 1.211 320 L HN 0.186 nan 8.230 nan 0.000 0.427 321 T N 2.937 117.520 114.554 0.049 0.000 3.141 321 T HA 0.413 4.764 4.350 0.001 0.000 0.377 321 T C -2.012 172.734 174.700 0.076 0.000 1.258 321 T CA -1.482 60.663 62.100 0.075 0.000 1.263 321 T CB 0.960 69.901 68.868 0.122 0.000 1.066 321 T HN 0.414 nan 8.240 nan 0.000 0.546 322 P HA -0.117 nan 4.420 nan 0.000 0.218 322 P C 0.856 178.185 177.300 0.049 0.000 1.146 322 P CA 1.107 64.224 63.100 0.029 0.000 0.820 322 P CB 0.129 31.836 31.700 0.013 0.000 0.778 323 D N -2.421 118.023 120.400 0.073 0.000 2.310 323 D HA -0.129 4.511 4.640 0.001 0.000 0.212 323 D C 0.436 176.837 176.300 0.169 0.000 0.965 323 D CA 0.806 54.854 54.000 0.080 0.000 0.879 323 D CB -0.587 40.248 40.800 0.059 0.000 0.921 323 D HN 0.260 nan 8.370 nan 0.000 0.510 324 Y N 2.013 122.345 120.300 0.054 0.000 2.700 324 Y HA 0.228 4.778 4.550 0.001 0.000 0.333 324 Y C 1.018 176.965 175.900 0.079 0.000 1.036 324 Y CA -1.338 56.833 58.100 0.118 0.000 1.287 324 Y CB -0.136 38.414 38.460 0.150 0.000 1.132 324 Y HN -0.292 nan 8.280 nan 0.000 0.510 325 K N 1.550 122.003 120.400 0.088 0.000 2.127 325 K HA -0.179 4.142 4.320 0.001 0.000 0.208 325 K C 1.423 177.946 176.600 -0.129 0.000 1.047 325 K CA 2.237 58.505 56.287 -0.031 0.000 0.927 325 K CB 0.070 32.553 32.500 -0.028 0.000 0.716 325 K HN 0.559 nan 8.250 nan 0.000 0.450 326 T N 0.422 114.827 114.554 -0.249 0.000 2.995 326 T HA -0.087 4.263 4.350 0.001 0.000 0.269 326 T C 1.921 176.412 174.700 -0.348 0.000 1.091 326 T CA 1.334 63.279 62.100 -0.259 0.000 1.128 326 T CB -0.118 68.617 68.868 -0.222 0.000 0.891 326 T HN 0.366 nan 8.240 nan 0.000 0.492 327 S N 1.065 116.457 115.700 -0.514 0.000 2.507 327 S HA 0.032 4.502 4.470 0.001 0.000 0.235 327 S C 1.930 176.447 174.600 -0.138 0.000 0.988 327 S CA 0.277 58.291 58.200 -0.310 0.000 0.944 327 S CB -0.767 62.282 63.200 -0.252 0.000 0.762 327 S HN 0.482 nan 8.310 nan 0.000 0.526 328 I N 1.741 122.244 120.570 -0.111 0.000 2.179 328 I HA -0.109 4.061 4.170 0.001 0.000 0.242 328 I C 2.805 178.894 176.117 -0.047 0.000 1.088 328 I CA 1.469 62.733 61.300 -0.060 0.000 1.357 328 I CB -0.398 37.574 38.000 -0.048 0.000 1.051 328 I HN 0.474 nan 8.210 nan 0.000 0.409 329 A N -0.121 122.668 122.820 -0.052 0.000 2.275 329 A HA 0.113 4.433 4.320 0.001 0.000 0.212 329 A C 1.712 179.275 177.584 -0.035 0.000 1.201 329 A CA 0.225 52.240 52.037 -0.036 0.000 0.843 329 A CB -0.199 18.782 19.000 -0.031 0.000 0.873 329 A HN 0.310 nan 8.150 nan 0.000 0.492 330 R N 0.533 121.003 120.500 -0.049 0.000 2.652 330 R HA 0.163 4.504 4.340 0.001 0.000 0.372 330 R C -0.583 175.700 176.300 -0.028 0.000 1.104 330 R CA 0.338 56.416 56.100 -0.037 0.000 1.072 330 R CB 0.455 30.726 30.300 -0.049 0.000 1.367 330 R HN 0.473 nan 8.270 nan 0.000 0.577 331 S N 0.409 116.095 115.700 -0.024 0.000 2.482 331 S HA 0.576 5.047 4.470 0.001 0.000 0.303 331 S C -2.551 172.047 174.600 -0.003 0.000 1.091 331 S CA -1.710 56.484 58.200 -0.010 0.000 1.057 331 S CB 2.074 65.268 63.200 -0.010 0.000 1.031 331 S HN -0.107 nan 8.310 nan 0.000 0.485 332 P HA 0.363 nan 4.420 nan 0.000 0.271 332 P C 0.358 177.662 177.300 0.006 0.000 1.216 332 P CA -0.588 62.515 63.100 0.005 0.000 0.771 332 P CB 0.555 32.260 31.700 0.008 0.000 0.864 333 R N 0.586 121.089 120.500 0.005 0.000 2.210 333 R HA 0.081 4.421 4.340 0.001 0.000 0.203 333 R C 0.713 177.018 176.300 0.008 0.000 1.010 333 R CA 0.569 56.673 56.100 0.006 0.000 1.008 333 R CB 0.091 30.393 30.300 0.004 0.000 0.923 333 R HN 0.595 nan 8.270 nan 0.000 0.469 334 Q N 0.335 120.140 119.800 0.009 0.000 2.312 334 Q HA 0.408 4.748 4.340 0.001 0.000 0.236 334 Q C -0.228 175.779 176.000 0.013 0.000 0.965 334 Q CA -0.278 55.531 55.803 0.010 0.000 0.894 334 Q CB 0.972 29.716 28.738 0.009 0.000 1.225 334 Q HN 0.038 nan 8.270 nan 0.000 0.478 335 A N 1.673 124.501 122.820 0.015 0.000 2.351 335 A HA 0.370 4.691 4.320 0.001 0.000 0.257 335 A C 0.146 177.741 177.584 0.018 0.000 1.087 335 A CA -0.503 51.544 52.037 0.018 0.000 0.798 335 A CB 0.165 19.177 19.000 0.019 0.000 1.033 335 A HN 0.658 nan 8.150 nan 0.000 0.488 336 L N 1.563 122.798 121.223 0.020 0.000 2.461 336 L HA 0.132 4.472 4.340 0.001 0.000 0.272 336 L C -0.159 176.723 176.870 0.020 0.000 1.197 336 L CA -0.322 54.529 54.840 0.019 0.000 0.836 336 L CB 0.486 42.558 42.059 0.022 0.000 1.105 336 L HN 0.403 nan 8.230 nan 0.000 0.477 337 V N 2.339 122.265 119.914 0.019 0.000 2.406 337 V HA 0.099 4.220 4.120 0.001 0.000 0.272 337 V C 0.513 176.621 176.094 0.023 0.000 1.043 337 V CA -0.260 62.051 62.300 0.020 0.000 0.915 337 V CB 1.222 33.056 31.823 0.017 0.000 0.988 337 V HN 0.782 nan 8.190 nan 0.000 0.466 338 S N 6.422 122.137 115.700 0.025 0.000 2.549 338 S HA 0.598 5.069 4.470 0.001 0.000 0.279 338 S C -0.102 174.516 174.600 0.029 0.000 1.321 338 S CA -0.252 57.965 58.200 0.029 0.000 1.054 338 S CB 0.282 63.501 63.200 0.032 0.000 0.899 338 S HN 0.680 nan 8.310 nan 0.000 0.497 339 I N 0.634 121.223 120.570 0.032 0.000 2.865 339 I HA 0.706 4.876 4.170 0.001 0.000 0.302 339 I C -2.613 173.527 176.117 0.038 0.000 1.140 339 I CA -2.606 58.713 61.300 0.031 0.000 1.021 339 I CB 1.638 39.655 38.000 0.028 0.000 1.233 339 I HN 0.342 nan 8.210 nan 0.000 0.427 340 P HA 0.284 nan 4.420 nan 0.000 0.276 340 P C -1.207 176.122 177.300 0.050 0.000 1.244 340 P CA -0.303 62.824 63.100 0.044 0.000 0.801 340 P CB 0.719 32.443 31.700 0.039 0.000 1.006 341 Q N 0.449 120.286 119.800 0.062 0.000 2.332 341 Q HA 0.372 4.713 4.340 0.001 0.000 0.263 341 Q C 0.482 176.518 176.000 0.060 0.000 0.979 341 Q CA 0.035 55.884 55.803 0.077 0.000 0.885 341 Q CB 0.634 29.439 28.738 0.112 0.000 1.218 341 Q HN 0.637 nan 8.270 nan 0.000 0.405 342 S N 1.193 116.928 115.700 0.057 0.000 2.811 342 S HA 0.394 4.865 4.470 0.001 0.000 0.311 342 S C 0.521 175.151 174.600 0.050 0.000 1.152 342 S CA -0.891 57.336 58.200 0.044 0.000 0.864 342 S CB 0.559 63.779 63.200 0.034 0.000 1.226 342 S HN 0.736 nan 8.310 nan 0.000 0.541 343 I N 1.178 121.771 120.570 0.038 0.000 2.614 343 I HA -0.071 4.100 4.170 0.001 0.000 0.258 343 I C 1.944 178.083 176.117 0.037 0.000 1.189 343 I CA 1.002 62.325 61.300 0.040 0.000 1.462 343 I CB -0.271 37.744 38.000 0.026 0.000 1.092 343 I HN 0.716 nan 8.210 nan 0.000 0.442 344 S N 0.541 116.259 115.700 0.031 0.000 2.402 344 S HA -0.163 4.307 4.470 0.001 0.000 0.229 344 S C 1.631 176.245 174.600 0.024 0.000 1.021 344 S CA 1.464 59.678 58.200 0.023 0.000 0.974 344 S CB -0.097 63.115 63.200 0.020 0.000 0.800 344 S HN 0.508 nan 8.310 nan 0.000 0.484 345 E N -0.074 120.150 120.200 0.039 0.000 2.389 345 E HA 0.048 4.399 4.350 0.001 0.000 0.199 345 E C 1.954 178.583 176.600 0.048 0.000 0.978 345 E CA 0.824 57.244 56.400 0.033 0.000 0.912 345 E CB 0.034 29.762 29.700 0.047 0.000 0.907 345 E HN 0.567 nan 8.360 nan 0.000 0.494 346 T N -1.846 112.776 114.554 0.112 0.000 3.086 346 T HA 0.098 4.449 4.350 0.001 0.000 0.250 346 T C 0.821 175.633 174.700 0.186 0.000 1.074 346 T CA 0.167 62.410 62.100 0.238 0.000 0.988 346 T CB -0.287 68.768 68.868 0.312 0.000 0.988 346 T HN 0.097 nan 8.240 nan 0.000 0.530 347 T N -1.802 112.799 114.554 0.078 0.000 2.940 347 T HA 0.815 5.165 4.350 0.001 0.000 0.288 347 T C 0.051 174.750 174.700 -0.003 0.000 1.045 347 T CA -0.481 61.648 62.100 0.047 0.000 1.018 347 T CB 1.906 70.790 68.868 0.027 0.000 1.151 347 T HN 0.514 nan 8.240 nan 0.000 0.529 348 G N 0.335 109.123 108.800 -0.021 0.000 2.559 348 G HA2 0.645 4.605 3.960 0.001 0.000 0.291 348 G HA3 0.645 4.605 3.960 0.001 0.000 0.291 348 G C -3.099 171.737 174.900 -0.105 0.000 1.424 348 G CA -1.134 43.936 45.100 -0.050 0.000 0.786 348 G HN 0.799 nan 8.290 nan 0.000 0.485 349 P HA 0.213 nan 4.420 nan 0.000 0.271 349 P C -1.040 175.946 177.300 -0.524 0.000 1.218 349 P CA -0.397 62.449 63.100 -0.425 0.000 0.780 349 P CB 1.080 32.365 31.700 -0.691 0.000 0.901 350 N N 1.962 120.350 118.700 -0.521 0.000 2.443 350 N HA 0.165 4.906 4.740 0.001 0.000 0.269 350 N C -0.577 174.677 175.510 -0.426 0.000 0.985 350 N CA -0.472 52.379 53.050 -0.332 0.000 0.921 350 N CB 0.459 38.852 38.487 -0.157 0.000 1.195 350 N HN 0.175 nan 8.380 nan 0.000 0.492 351 F N 1.638 121.608 119.950 0.033 0.000 2.664 351 F HA 0.186 4.713 4.527 0.001 0.000 0.301 351 F C 2.095 177.920 175.800 0.042 0.000 1.126 351 F CA -0.342 57.685 58.000 0.045 0.000 1.373 351 F CB 0.211 39.272 39.000 0.101 0.000 1.042 351 F HN 0.425 nan 8.300 nan 0.000 0.535 352 S N -0.511 115.213 115.700 0.039 0.000 2.407 352 S HA -0.273 4.197 4.470 0.001 0.000 0.235 352 S C 1.317 175.838 174.600 -0.132 0.000 1.036 352 S CA 1.715 59.857 58.200 -0.096 0.000 1.013 352 S CB -0.524 62.462 63.200 -0.357 0.000 0.820 352 S HN 0.606 nan 8.310 nan 0.000 0.476 353 H N -0.683 118.475 119.070 0.147 0.000 2.526 353 H HA 0.353 4.909 4.556 0.001 0.000 0.274 353 H C 0.115 175.486 175.328 0.072 0.000 0.999 353 H CA -0.602 55.505 56.048 0.099 0.000 1.157 353 H CB 0.089 29.881 29.762 0.050 0.000 1.407 353 H HN 0.165 nan 8.280 nan 0.000 0.568 354 L N 1.434 122.733 121.223 0.127 0.000 2.456 354 L HA 0.229 4.569 4.340 0.001 0.000 0.272 354 L C 0.916 177.674 176.870 -0.187 0.000 1.189 354 L CA 0.053 54.839 54.840 -0.090 0.000 0.846 354 L CB 0.664 42.559 42.059 -0.273 0.000 1.111 354 L HN 0.176 nan 8.230 nan 0.000 0.475 355 G N 4.612 113.299 108.800 -0.188 0.000 2.546 355 G HA2 0.323 4.284 3.960 0.001 0.000 0.320 355 G HA3 0.323 4.284 3.960 0.001 0.000 0.320 355 G C -0.709 174.095 174.900 -0.160 0.000 0.984 355 G CA -0.387 44.656 45.100 -0.096 0.000 1.183 355 G HN 0.417 nan 8.290 nan 0.000 0.443 356 F N 1.975 121.945 119.950 0.034 0.000 2.438 356 F HA 0.399 4.926 4.527 0.001 0.000 0.356 356 F C 1.456 177.269 175.800 0.021 0.000 1.099 356 F CA -0.318 57.700 58.000 0.030 0.000 1.185 356 F CB 1.267 40.282 39.000 0.024 0.000 1.115 356 F HN 0.505 nan 8.300 nan 0.000 0.526 357 G N 1.447 110.365 108.800 0.198 0.000 2.562 357 G HA2 0.253 4.214 3.960 0.001 0.000 0.233 357 G HA3 0.253 4.214 3.960 0.001 0.000 0.233 357 G C 0.858 175.834 174.900 0.127 0.000 1.266 357 G CA -0.053 45.124 45.100 0.127 0.000 0.852 357 G HN 0.946 nan 8.290 nan 0.000 0.581 358 A N 0.740 123.548 122.820 -0.019 0.000 2.067 358 A HA -0.023 4.298 4.320 0.001 0.000 0.219 358 A C 1.588 179.135 177.584 -0.062 0.000 1.158 358 A CA 1.235 53.202 52.037 -0.117 0.000 0.661 358 A CB -0.215 18.589 19.000 -0.327 0.000 0.801 358 A HN 0.675 nan 8.150 nan 0.000 0.452 359 H N -0.782 118.403 119.070 0.192 0.000 2.528 359 H HA 0.130 4.687 4.556 0.001 0.000 0.282 359 H C 0.378 175.815 175.328 0.182 0.000 1.097 359 H CA -0.141 55.998 56.048 0.153 0.000 1.121 359 H CB 0.074 29.881 29.762 0.076 0.000 1.590 359 H HN 0.395 nan 8.280 nan 0.000 0.553 360 D N 0.316 120.941 120.400 0.375 0.000 2.149 360 D HA -0.147 4.494 4.640 0.001 0.000 0.198 360 D C 1.713 178.252 176.300 0.397 0.000 0.990 360 D CA 1.283 55.497 54.000 0.358 0.000 0.839 360 D CB -0.164 40.890 40.800 0.424 0.000 0.948 360 D HN 0.762 nan 8.370 nan 0.000 0.460 361 H N -2.156 117.047 119.070 0.222 0.000 2.526 361 H HA 0.251 4.807 4.556 0.001 0.000 0.274 361 H C -0.348 175.176 175.328 0.326 0.000 0.999 361 H CA -0.288 55.930 56.048 0.282 0.000 1.157 361 H CB 0.265 30.009 29.762 -0.030 0.000 1.407 361 H HN -0.200 nan 8.280 nan 0.000 0.568 362 D N 0.987 121.276 120.400 -0.184 0.000 2.420 362 D HA 0.089 4.729 4.640 0.001 0.000 0.255 362 D C 0.227 176.533 176.300 0.010 0.000 1.185 362 D CA -0.658 53.246 54.000 -0.160 0.000 0.904 362 D CB 1.134 41.755 40.800 -0.299 0.000 1.102 362 D HN 0.184 nan 8.370 nan 0.000 0.534 363 L N 3.266 124.540 121.223 0.086 0.000 2.610 363 L HA 0.041 4.381 4.340 0.001 0.000 0.232 363 L C 1.862 178.824 176.870 0.153 0.000 1.149 363 L CA 0.432 55.320 54.840 0.080 0.000 0.872 363 L CB -0.186 41.928 42.059 0.092 0.000 0.992 363 L HN 0.452 nan 8.230 nan 0.000 0.447 364 L N -1.382 119.912 121.223 0.118 0.000 2.341 364 L HA 0.019 4.360 4.340 0.001 0.000 0.214 364 L C 1.773 178.673 176.870 0.050 0.000 1.115 364 L CA 1.497 56.406 54.840 0.114 0.000 0.820 364 L CB -0.252 41.848 42.059 0.067 0.000 0.944 364 L HN 0.225 nan 8.230 nan 0.000 0.452 365 L N -1.059 120.146 121.223 -0.029 0.000 2.840 365 L HA 0.128 4.469 4.340 0.001 0.000 0.249 365 L C 1.502 178.348 176.870 -0.040 0.000 1.119 365 L CA 0.102 54.874 54.840 -0.113 0.000 0.930 365 L CB -0.133 41.670 42.059 -0.427 0.000 1.295 365 L HN 0.269 nan 8.230 nan 0.000 0.534 366 N N 0.168 118.894 118.700 0.043 0.000 2.550 366 N HA -0.164 4.577 4.740 0.001 0.000 0.186 366 N C 1.198 176.794 175.510 0.142 0.000 1.110 366 N CA 0.893 54.014 53.050 0.118 0.000 0.912 366 N CB -0.106 38.466 38.487 0.143 0.000 0.968 366 N HN 0.269 nan 8.380 nan 0.000 0.448 367 F N 1.226 121.150 119.950 -0.045 0.000 2.389 367 F HA 0.305 4.833 4.527 0.001 0.000 0.275 367 F C 0.344 176.135 175.800 -0.016 0.000 1.009 367 F CA 0.109 58.077 58.000 -0.052 0.000 1.187 367 F CB -0.409 38.535 39.000 -0.093 0.000 1.139 367 F HN 0.120 nan 8.300 nan 0.000 0.613 368 N N 1.957 120.735 118.700 0.131 0.000 2.493 368 N HA -0.262 4.478 4.740 0.001 0.000 0.300 368 N C -0.751 174.702 175.510 -0.094 0.000 1.407 368 N CA 0.794 53.857 53.050 0.022 0.000 0.656 368 N CB -0.625 37.870 38.487 0.013 0.000 0.995 368 N HN 0.631 nan 8.380 nan 0.000 0.497 369 N N 2.141 120.820 118.700 -0.036 0.000 2.291 369 N HA 0.186 4.927 4.740 0.001 0.000 0.244 369 N C 1.030 176.533 175.510 -0.010 0.000 1.216 369 N CA 0.558 53.569 53.050 -0.065 0.000 0.879 369 N CB 0.957 39.397 38.487 -0.079 0.000 1.167 369 N HN 0.784 nan 8.380 nan 0.000 0.515 370 G N -0.364 108.440 108.800 0.007 0.000 2.935 370 G HA2 -0.028 3.932 3.960 0.001 0.000 0.213 370 G HA3 -0.028 3.932 3.960 0.001 0.000 0.213 370 G C 0.190 175.106 174.900 0.026 0.000 0.984 370 G CA -0.107 45.001 45.100 0.014 0.000 0.790 370 G HN 0.532 nan 8.290 nan 0.000 0.538 371 G N -0.847 107.979 108.800 0.043 0.000 2.650 371 G HA2 0.621 4.581 3.960 0.001 0.000 0.310 371 G HA3 0.621 4.581 3.960 0.001 0.000 0.310 371 G C -1.960 172.977 174.900 0.060 0.000 1.270 371 G CA -0.650 44.476 45.100 0.044 0.000 0.810 371 G HN 0.594 nan 8.290 nan 0.000 0.493 372 L N 1.710 122.965 121.223 0.053 0.000 2.343 372 L HA 0.586 4.927 4.340 0.001 0.000 0.275 372 L C -1.887 175.027 176.870 0.074 0.000 1.056 372 L CA -2.240 52.637 54.840 0.061 0.000 0.804 372 L CB 1.016 43.098 42.059 0.037 0.000 1.203 372 L HN 0.228 nan 8.230 nan 0.000 0.440 373 P HA 0.199 nan 4.420 nan 0.000 0.269 373 P C -0.328 176.969 177.300 -0.005 0.000 1.215 373 P CA -0.065 63.082 63.100 0.077 0.000 0.780 373 P CB 0.548 32.314 31.700 0.111 0.000 0.898 374 I N 1.293 121.840 120.570 -0.038 0.000 2.395 374 I HA 0.554 4.724 4.170 0.001 0.000 0.289 374 I C 0.959 177.011 176.117 -0.109 0.000 1.023 374 I CA 0.824 62.092 61.300 -0.055 0.000 1.350 374 I CB 0.390 38.367 38.000 -0.039 0.000 1.409 374 I HN 0.553 nan 8.210 nan 0.000 0.507 375 G N 4.768 113.511 108.800 -0.095 0.000 2.333 375 G HA2 0.016 3.976 3.960 0.001 0.000 0.330 375 G HA3 0.016 3.976 3.960 0.001 0.000 0.330 375 G C -1.428 173.411 174.900 -0.102 0.000 1.465 375 G CA -0.999 44.022 45.100 -0.132 0.000 0.996 375 G HN 0.534 nan 8.290 nan 0.000 0.655 376 E N 0.632 120.767 120.200 -0.107 0.000 2.257 376 E HA 0.313 4.663 4.350 0.001 0.000 0.278 376 E C 0.382 176.953 176.600 -0.047 0.000 1.049 376 E CA -0.177 56.183 56.400 -0.067 0.000 0.876 376 E CB 0.913 30.566 29.700 -0.078 0.000 1.035 376 E HN 0.381 nan 8.360 nan 0.000 0.419 377 R N 3.370 123.864 120.500 -0.010 0.000 2.370 377 R HA 0.287 4.628 4.340 0.001 0.000 0.309 377 R C 0.127 176.464 176.300 0.061 0.000 1.059 377 R CA 0.146 56.260 56.100 0.023 0.000 0.981 377 R CB -0.124 30.191 30.300 0.026 0.000 0.972 377 R HN 0.512 nan 8.270 nan 0.000 0.437 378 I N -0.945 119.686 120.570 0.101 0.000 2.894 378 I HA 0.518 4.688 4.170 0.001 0.000 0.302 378 I C -0.763 175.474 176.117 0.201 0.000 1.188 378 I CA -1.213 60.193 61.300 0.176 0.000 1.014 378 I CB 2.030 40.199 38.000 0.281 0.000 1.242 378 I HN 0.389 nan 8.210 nan 0.000 0.430 379 I N 4.321 125.021 120.570 0.218 0.000 2.359 379 I HA 0.478 4.648 4.170 0.001 0.000 0.294 379 I C -0.764 175.542 176.117 0.317 0.000 0.987 379 I CA -0.997 60.439 61.300 0.226 0.000 1.225 379 I CB 1.973 40.065 38.000 0.153 0.000 1.366 379 I HN 0.324 nan 8.210 nan 0.000 0.466 380 V N 6.244 126.395 119.914 0.394 0.000 2.407 380 V HA 0.753 4.874 4.120 0.001 0.000 0.291 380 V C -0.046 176.312 176.094 0.439 0.000 1.018 380 V CA -0.299 62.282 62.300 0.468 0.000 0.842 380 V CB 1.425 33.577 31.823 0.549 0.000 0.996 380 V HN 0.847 nan 8.190 nan 0.000 0.426 381 A N 3.665 126.620 122.820 0.226 0.000 2.479 381 A HA 1.081 5.402 4.320 0.001 0.000 0.296 381 A C -0.027 177.395 177.584 -0.269 0.000 1.121 381 A CA -0.049 51.907 52.037 -0.135 0.000 0.743 381 A CB 2.255 21.225 19.000 -0.050 0.000 1.323 381 A HN 1.422 nan 8.150 nan 0.000 0.415 382 G N -0.267 108.146 108.800 -0.646 0.000 2.340 382 G HA2 0.546 4.506 3.960 0.001 0.000 0.299 382 G HA3 0.546 4.506 3.960 0.001 0.000 0.299 382 G C -1.618 173.166 174.900 -0.195 0.000 1.291 382 G CA -0.719 44.247 45.100 -0.223 0.000 0.841 382 G HN 0.724 nan 8.290 nan 0.000 0.500 383 R N -1.041 119.400 120.500 -0.099 0.000 2.807 383 R HA 0.692 5.032 4.340 0.001 0.000 0.276 383 R C -1.370 174.894 176.300 -0.059 0.000 0.979 383 R CA -0.660 55.288 56.100 -0.254 0.000 0.928 383 R CB 2.427 32.409 30.300 -0.529 0.000 1.191 383 R HN 0.356 nan 8.270 nan 0.000 0.471 384 V N 4.570 124.459 119.914 -0.041 0.000 2.378 384 V HA 0.347 4.467 4.120 0.001 0.000 0.288 384 V C 0.210 176.275 176.094 -0.047 0.000 1.016 384 V CA -0.543 61.753 62.300 -0.007 0.000 0.840 384 V CB 1.275 33.131 31.823 0.055 0.000 0.994 384 V HN 0.604 nan 8.190 nan 0.000 0.431 385 V N 1.673 121.557 119.914 -0.050 0.000 3.184 385 V HA 0.885 5.005 4.120 0.001 0.000 0.308 385 V C -0.687 175.412 176.094 0.009 0.000 1.243 385 V CA -0.726 61.555 62.300 -0.032 0.000 1.058 385 V CB 2.243 34.035 31.823 -0.051 0.000 1.183 385 V HN 0.772 nan 8.190 nan 0.000 0.471 386 D N -1.218 119.203 120.400 0.036 0.000 2.467 386 D HA 0.317 4.958 4.640 0.001 0.000 0.245 386 D C 0.590 176.892 176.300 0.005 0.000 1.038 386 D CA -0.645 53.393 54.000 0.063 0.000 1.038 386 D CB 1.526 42.413 40.800 0.144 0.000 1.278 386 D HN 0.572 nan 8.370 nan 0.000 0.564 387 Q N -1.066 118.698 119.800 -0.060 0.000 2.364 387 Q HA -0.133 4.207 4.340 0.001 0.000 0.209 387 Q C 0.761 176.594 176.000 -0.279 0.000 0.977 387 Q CA 1.202 56.889 55.803 -0.194 0.000 0.885 387 Q CB -0.294 28.275 28.738 -0.282 0.000 0.941 387 Q HN 0.529 nan 8.270 nan 0.000 0.464 388 Y N -0.917 119.373 120.300 -0.017 0.000 2.490 388 Y HA 0.133 4.684 4.550 0.001 0.000 0.281 388 Y C 1.622 177.509 175.900 -0.021 0.000 1.174 388 Y CA 0.423 58.511 58.100 -0.021 0.000 1.295 388 Y CB 0.632 39.080 38.460 -0.020 0.000 1.062 388 Y HN 0.218 nan 8.280 nan 0.000 0.522 389 G N 0.219 109.061 108.800 0.069 0.000 2.175 389 G HA2 -0.304 3.657 3.960 0.001 0.000 0.244 389 G HA3 -0.304 3.657 3.960 0.001 0.000 0.244 389 G C 0.400 175.322 174.900 0.036 0.000 0.982 389 G CA -0.074 45.047 45.100 0.036 0.000 0.641 389 G HN 0.300 nan 8.290 nan 0.000 0.527 390 K N 1.605 122.046 120.400 0.068 0.000 2.326 390 K HA 0.406 4.727 4.320 0.001 0.000 0.275 390 K C -2.063 174.547 176.600 0.016 0.000 1.018 390 K CA -1.515 54.799 56.287 0.044 0.000 0.962 390 K CB 0.909 33.448 32.500 0.066 0.000 0.953 390 K HN 0.061 nan 8.250 nan 0.000 0.475 391 P HA 0.046 nan 4.420 nan 0.000 0.274 391 P C -0.950 176.353 177.300 0.004 0.000 1.231 391 P CA -0.350 62.732 63.100 -0.031 0.000 0.790 391 P CB 0.765 32.437 31.700 -0.045 0.000 0.951 392 V N 4.597 124.516 119.914 0.007 0.000 2.275 392 V HA 0.269 4.390 4.120 0.001 0.000 0.272 392 V C -1.771 174.345 176.094 0.038 0.000 1.028 392 V CA -1.625 60.699 62.300 0.041 0.000 0.810 392 V CB 1.023 32.881 31.823 0.058 0.000 1.043 392 V HN 0.578 nan 8.190 nan 0.000 0.453 393 P HA 0.319 nan 4.420 nan 0.000 0.282 393 P C -0.243 177.088 177.300 0.052 0.000 1.259 393 P CA -0.409 62.716 63.100 0.041 0.000 0.826 393 P CB 0.737 32.457 31.700 0.034 0.000 1.064 394 N N -2.627 116.103 118.700 0.050 0.000 2.716 394 N HA -0.161 4.580 4.740 0.001 0.000 0.250 394 N C -0.168 175.405 175.510 0.105 0.000 1.033 394 N CA 0.970 54.056 53.050 0.059 0.000 0.727 394 N CB -1.983 36.528 38.487 0.040 0.000 0.950 394 N HN 0.463 nan 8.380 nan 0.000 0.541 395 T N -0.008 114.613 114.554 0.112 0.000 2.929 395 T HA 0.552 4.903 4.350 0.001 0.000 0.284 395 T C -0.321 174.485 174.700 0.177 0.000 1.014 395 T CA -0.808 61.387 62.100 0.157 0.000 1.051 395 T CB 0.925 69.868 68.868 0.126 0.000 1.028 395 T HN 0.244 nan 8.240 nan 0.000 0.485 396 L N 5.495 126.858 121.223 0.233 0.000 2.313 396 L HA 0.563 4.903 4.340 0.001 0.000 0.282 396 L C -0.951 175.988 176.870 0.116 0.000 1.092 396 L CA 0.052 54.984 54.840 0.154 0.000 0.831 396 L CB 0.590 42.636 42.059 -0.022 0.000 1.159 396 L HN 0.369 nan 8.230 nan 0.000 0.442 397 V N 5.362 125.354 119.914 0.130 0.000 2.384 397 V HA 0.499 4.619 4.120 0.001 0.000 0.287 397 V C -0.190 176.026 176.094 0.204 0.000 1.020 397 V CA -0.643 61.752 62.300 0.158 0.000 0.850 397 V CB 1.469 33.365 31.823 0.123 0.000 0.987 397 V HN 0.806 nan 8.190 nan 0.000 0.436 398 E N 4.474 124.742 120.200 0.114 0.000 2.263 398 E HA 0.869 5.220 4.350 0.001 0.000 0.264 398 E C -0.809 175.698 176.600 -0.156 0.000 0.923 398 E CA -0.923 55.523 56.400 0.077 0.000 0.802 398 E CB 2.452 32.223 29.700 0.118 0.000 1.228 398 E HN 0.720 nan 8.360 nan 0.000 0.417 399 M N 0.170 119.621 119.600 -0.248 0.000 2.365 399 M HA 0.661 5.141 4.480 0.001 0.000 0.287 399 M C -2.138 174.131 176.300 -0.052 0.000 1.154 399 M CA -0.614 54.367 55.300 -0.532 0.000 0.941 399 M CB 1.066 32.817 32.600 -1.416 0.000 1.704 399 M HN 0.591 nan 8.290 nan 0.000 0.479 400 W N 1.645 122.801 121.300 -0.240 0.000 3.107 400 W HA 0.886 5.547 4.660 0.002 0.000 0.331 400 W C -1.780 174.734 176.519 -0.010 0.000 1.204 400 W CA -0.444 56.827 57.345 -0.125 0.000 1.184 400 W CB 1.030 30.429 29.460 -0.102 0.000 1.421 400 W HN 1.175 nan 8.180 nan 0.000 0.544 401 Q N 1.497 121.396 119.800 0.165 0.000 2.756 401 Q HA 0.730 5.071 4.340 0.001 0.000 0.295 401 Q C -1.192 174.919 176.000 0.185 0.000 0.903 401 Q CA -1.185 54.662 55.803 0.074 0.000 0.768 401 Q CB 1.325 30.066 28.738 0.005 0.000 1.472 401 Q HN 0.920 nan 8.270 nan 0.000 0.416 402 A N 1.157 124.048 122.820 0.119 0.000 2.267 402 A HA 0.530 4.851 4.320 0.001 0.000 0.271 402 A C -0.120 177.548 177.584 0.141 0.000 1.131 402 A CA 0.134 52.254 52.037 0.138 0.000 0.818 402 A CB -0.145 18.934 19.000 0.132 0.000 1.118 402 A HN 0.831 nan 8.150 nan 0.000 0.501 403 N N -1.182 117.552 118.700 0.058 0.000 2.476 403 N HA 0.423 5.163 4.740 0.001 0.000 0.287 403 N C 0.877 176.251 175.510 -0.226 0.000 1.262 403 N CA 0.152 53.044 53.050 -0.263 0.000 0.980 403 N CB 0.138 38.556 38.487 -0.115 0.000 1.163 403 N HN 0.626 nan 8.380 nan 0.000 0.592 404 A N -1.086 121.556 122.820 -0.296 0.000 2.032 404 A HA -0.018 4.303 4.320 0.001 0.000 0.221 404 A C 1.753 179.298 177.584 -0.064 0.000 1.165 404 A CA 1.884 53.809 52.037 -0.186 0.000 0.645 404 A CB -1.521 17.373 19.000 -0.177 0.000 0.807 404 A HN 0.831 nan 8.150 nan 0.000 0.453 405 G N -2.694 106.102 108.800 -0.006 0.000 3.189 405 G HA2 0.392 4.353 3.960 0.001 0.000 0.225 405 G HA3 0.392 4.353 3.960 0.001 0.000 0.225 405 G C 1.102 176.152 174.900 0.250 0.000 1.159 405 G CA 0.522 45.680 45.100 0.097 0.000 0.763 405 G HN 1.613 nan 8.290 nan 0.000 0.549 406 G N -0.257 108.673 108.800 0.216 0.000 2.176 406 G HA2 -0.275 3.685 3.960 0.001 0.000 0.253 406 G HA3 -0.275 3.685 3.960 0.001 0.000 0.253 406 G C 0.500 175.552 174.900 0.254 0.000 0.979 406 G CA 0.318 45.639 45.100 0.367 0.000 0.641 406 G HN 0.732 nan 8.290 nan 0.000 0.530 407 R N 1.327 121.942 120.500 0.190 0.000 2.357 407 R HA 0.626 4.967 4.340 0.001 0.000 0.296 407 R C 0.058 176.383 176.300 0.041 0.000 1.052 407 R CA -0.172 55.998 56.100 0.117 0.000 0.988 407 R CB 0.395 30.742 30.300 0.079 0.000 1.025 407 R HN 0.410 nan 8.270 nan 0.000 0.469 408 E N 2.408 122.598 120.200 -0.016 0.000 2.202 408 E HA 0.257 4.607 4.350 0.001 0.000 0.272 408 E C -0.673 175.950 176.600 0.038 0.000 0.951 408 E CA -0.956 55.452 56.400 0.013 0.000 0.813 408 E CB 1.607 31.278 29.700 -0.048 0.000 1.151 408 E HN 0.369 nan 8.360 nan 0.000 0.398 409 R N 3.190 123.712 120.500 0.037 0.000 3.266 409 R HA 0.053 4.393 4.340 0.001 0.000 0.224 409 R C -0.949 175.392 176.300 0.070 0.000 1.525 409 R CA 0.120 56.227 56.100 0.012 0.000 1.364 409 R CB -0.299 29.947 30.300 -0.090 0.000 1.276 409 R HN 0.424 nan 8.270 nan 0.000 0.660 410 H N 1.361 120.411 119.070 -0.032 0.000 3.038 410 H HA 0.126 4.683 4.556 0.001 0.000 0.362 410 H C -0.105 175.211 175.328 -0.020 0.000 1.167 410 H CA -0.642 55.386 56.048 -0.033 0.000 1.197 410 H CB 1.598 31.337 29.762 -0.038 0.000 1.840 410 H HN 0.189 nan 8.280 nan 0.000 0.540 411 K N 2.056 122.546 120.400 0.150 0.000 2.160 411 K HA -0.126 4.195 4.320 0.001 0.000 0.206 411 K C 1.154 177.872 176.600 0.197 0.000 1.047 411 K CA 2.101 58.470 56.287 0.137 0.000 0.930 411 K CB -0.008 32.520 32.500 0.046 0.000 0.720 411 K HN 0.562 nan 8.250 nan 0.000 0.450 412 N N 0.275 119.180 118.700 0.340 0.000 2.398 412 N HA -0.061 4.680 4.740 0.001 0.000 0.188 412 N C -0.342 175.176 175.510 0.013 0.000 1.122 412 N CA -0.006 53.106 53.050 0.103 0.000 0.866 412 N CB 0.229 38.731 38.487 0.024 0.000 0.970 412 N HN 0.074 nan 8.380 nan 0.000 0.462 413 D N 0.891 121.301 120.400 0.017 0.000 2.365 413 D HA 0.125 4.765 4.640 0.001 0.000 0.237 413 D C 0.382 176.705 176.300 0.039 0.000 1.190 413 D CA -0.253 53.742 54.000 -0.009 0.000 0.867 413 D CB 0.526 41.301 40.800 -0.042 0.000 1.050 413 D HN -0.124 nan 8.370 nan 0.000 0.491 414 R N 2.872 123.403 120.500 0.052 0.000 2.393 414 R HA 0.046 4.387 4.340 0.001 0.000 0.244 414 R C -0.142 176.220 176.300 0.104 0.000 0.920 414 R CA -0.561 55.575 56.100 0.061 0.000 1.076 414 R CB -1.059 29.270 30.300 0.049 0.000 1.119 414 R HN 0.466 nan 8.270 nan 0.000 0.524 415 Y N 2.485 122.767 120.300 -0.030 0.000 2.712 415 Y HA -0.118 4.433 4.550 0.001 0.000 0.333 415 Y C 1.639 177.539 175.900 0.001 0.000 1.225 415 Y CA -0.335 57.753 58.100 -0.019 0.000 1.499 415 Y CB 0.690 39.130 38.460 -0.033 0.000 1.288 415 Y HN 0.085 nan 8.280 nan 0.000 0.575 416 L N 3.289 124.236 121.223 -0.459 0.000 2.362 416 L HA 0.224 4.565 4.340 0.001 0.000 0.219 416 L C 1.038 177.621 176.870 -0.479 0.000 1.134 416 L CA 0.636 55.239 54.840 -0.394 0.000 0.807 416 L CB -0.933 40.994 42.059 -0.220 0.000 0.927 416 L HN 0.649 nan 8.230 nan 0.000 0.447 417 A N 2.176 124.503 122.820 -0.821 0.000 2.498 417 A HA 0.390 4.710 4.320 0.001 0.000 0.239 417 A C -1.952 175.514 177.584 -0.197 0.000 1.068 417 A CA -0.926 50.865 52.037 -0.409 0.000 0.766 417 A CB -0.609 18.215 19.000 -0.293 0.000 1.003 417 A HN 0.269 nan 8.150 nan 0.000 0.497 418 P HA 0.285 nan 4.420 nan 0.000 0.274 418 P C -0.482 176.806 177.300 -0.019 0.000 1.256 418 P CA -0.284 62.784 63.100 -0.053 0.000 0.795 418 P CB 0.555 32.233 31.700 -0.036 0.000 1.038 419 L N 0.742 121.964 121.223 -0.001 0.000 2.439 419 L HA 0.263 4.603 4.340 0.001 0.000 0.261 419 L C 0.958 177.845 176.870 0.028 0.000 1.153 419 L CA -0.068 54.783 54.840 0.018 0.000 0.808 419 L CB 0.129 42.202 42.059 0.023 0.000 1.126 419 L HN 0.362 nan 8.230 nan 0.000 0.460 420 D N 2.798 123.225 120.400 0.045 0.000 2.349 420 D HA 0.197 4.837 4.640 0.001 0.000 0.232 420 D C -1.696 174.667 176.300 0.106 0.000 1.071 420 D CA -2.183 51.856 54.000 0.065 0.000 0.832 420 D CB 1.752 42.586 40.800 0.056 0.000 1.086 420 D HN 0.183 nan 8.370 nan 0.000 0.504 421 P HA -0.094 nan 4.420 nan 0.000 0.226 421 P C -0.131 177.374 177.300 0.342 0.000 1.146 421 P CA 0.778 64.006 63.100 0.214 0.000 0.773 421 P CB 0.276 32.060 31.700 0.139 0.000 0.772 422 N N -1.670 117.204 118.700 0.290 0.000 2.234 422 N HA 0.206 4.946 4.740 0.001 0.000 0.227 422 N C -0.768 174.978 175.510 0.394 0.000 1.151 422 N CA -0.288 52.986 53.050 0.374 0.000 0.865 422 N CB 0.076 38.692 38.487 0.215 0.000 1.066 422 N HN 0.078 nan 8.380 nan 0.000 0.515 423 F N -0.646 119.275 119.950 -0.048 0.000 2.562 423 F HA 0.522 5.050 4.527 0.001 0.000 0.319 423 F C 0.952 176.240 175.800 -0.852 0.000 1.154 423 F CA -0.871 56.962 58.000 -0.279 0.000 0.931 423 F CB 1.449 40.356 39.000 -0.155 0.000 1.198 423 F HN -0.060 nan 8.300 nan 0.000 0.444 424 G N 1.819 109.774 108.800 -1.409 0.000 2.486 424 G HA2 0.353 4.314 3.960 0.001 0.000 0.210 424 G HA3 0.353 4.314 3.960 0.001 0.000 0.210 424 G C 1.082 175.416 174.900 -0.943 0.000 1.168 424 G CA 0.371 44.739 45.100 -1.221 0.000 0.820 424 G HN 1.652 nan 8.290 nan 0.000 0.544 425 G N -1.706 106.290 108.800 -1.341 0.000 2.163 425 G HA2 -0.072 3.889 3.960 0.001 0.000 0.213 425 G HA3 -0.072 3.889 3.960 0.001 0.000 0.213 425 G C -0.156 174.621 174.900 -0.205 0.000 0.991 425 G CA 0.099 44.829 45.100 -0.617 0.000 0.653 425 G HN 1.081 nan 8.290 nan 0.000 0.518 426 V N -0.349 119.444 119.914 -0.203 0.000 2.760 426 V HA 0.930 5.050 4.120 0.001 0.000 0.309 426 V C 0.488 176.565 176.094 -0.029 0.000 1.077 426 V CA 0.005 62.270 62.300 -0.059 0.000 0.910 426 V CB 1.787 33.583 31.823 -0.044 0.000 1.008 426 V HN 1.209 nan 8.190 nan 0.000 0.424 427 G N 3.354 112.148 108.800 -0.009 0.000 2.695 427 G HA2 0.924 4.884 3.960 0.001 0.000 0.290 427 G HA3 0.924 4.884 3.960 0.001 0.000 0.290 427 G C -1.355 173.710 174.900 0.275 0.000 1.410 427 G CA -0.831 44.357 45.100 0.147 0.000 0.844 427 G HN 0.897 nan 8.290 nan 0.000 0.478 431 T N -0.919 113.644 114.554 0.014 0.000 2.748 431 T HA 0.533 4.883 4.350 0.001 0.000 0.304 431 T C -0.077 174.638 174.700 0.026 0.000 1.041 431 T CA -0.010 62.128 62.100 0.064 0.000 1.033 431 T CB 0.640 69.569 68.868 0.101 0.000 0.995 431 T HN 0.660 nan 8.240 nan 0.000 0.536 432 D N -0.612 119.820 120.400 0.054 0.000 2.549 432 D HA 0.348 4.989 4.640 0.001 0.000 0.270 432 D C 1.382 177.715 176.300 0.056 0.000 1.181 432 D CA -0.853 53.171 54.000 0.040 0.000 1.070 432 D CB 0.000 40.829 40.800 0.048 0.000 1.154 432 D HN 0.349 nan 8.370 nan 0.000 0.602 433 S N -0.891 114.839 115.700 0.051 0.000 2.392 433 S HA -0.182 4.288 4.470 0.001 0.000 0.232 433 S C 0.961 175.596 174.600 0.058 0.000 1.041 433 S CA 1.488 59.717 58.200 0.049 0.000 1.026 433 S CB -0.406 62.821 63.200 0.045 0.000 0.845 433 S HN 0.528 nan 8.310 nan 0.000 0.465 434 D N 0.162 120.623 120.400 0.102 0.000 2.328 434 D HA 0.224 4.864 4.640 0.001 0.000 0.226 434 D C 1.346 177.610 176.300 -0.060 0.000 1.066 434 D CA 0.610 54.675 54.000 0.109 0.000 0.861 434 D CB 0.146 41.126 40.800 0.299 0.000 0.912 434 D HN 0.512 nan 8.370 nan 0.000 0.521 435 G N 0.870 109.650 108.800 -0.033 0.000 2.148 435 G HA2 -0.310 3.651 3.960 0.001 0.000 0.254 435 G HA3 -0.310 3.651 3.960 0.001 0.000 0.254 435 G C -0.012 174.806 174.900 -0.136 0.000 0.981 435 G CA -0.056 44.989 45.100 -0.092 0.000 0.670 435 G HN 0.346 nan 8.290 nan 0.000 0.528 436 Y N -0.041 120.283 120.300 0.041 0.000 2.310 436 Y HA 0.588 5.138 4.550 0.001 0.000 0.326 436 Y C 0.718 176.641 175.900 0.039 0.000 1.151 436 Y CA -0.352 57.750 58.100 0.003 0.000 1.195 436 Y CB 0.859 39.287 38.460 -0.052 0.000 1.210 436 Y HN 0.409 nan 8.280 nan 0.000 0.483 437 Y N -0.744 119.649 120.300 0.155 0.000 2.634 437 Y HA 0.866 5.417 4.550 0.001 0.000 0.340 437 Y C -0.926 174.969 175.900 -0.008 0.000 1.058 437 Y CA -1.524 56.581 58.100 0.007 0.000 1.081 437 Y CB 1.627 40.094 38.460 0.012 0.000 1.295 437 Y HN 0.466 nan 8.280 nan 0.000 0.487 438 S N 0.591 116.242 115.700 -0.083 0.000 2.547 438 S HA 0.814 5.285 4.470 0.001 0.000 0.270 438 S C -1.798 172.732 174.600 -0.116 0.000 1.150 438 S CA -0.801 57.387 58.200 -0.021 0.000 0.850 438 S CB 1.430 64.637 63.200 0.013 0.000 1.118 438 S HN 0.661 nan 8.310 nan 0.000 0.461 439 F N 0.151 120.294 119.950 0.321 0.000 2.629 439 F HA 0.719 5.246 4.527 0.001 0.000 0.316 439 F C 0.187 176.095 175.800 0.179 0.000 1.081 439 F CA -0.856 57.295 58.000 0.252 0.000 0.954 439 F CB 2.148 41.288 39.000 0.234 0.000 1.337 439 F HN 0.689 nan 8.300 nan 0.000 0.474 440 R N 0.915 121.616 120.500 0.335 0.000 2.561 440 R HA 0.705 5.046 4.340 0.001 0.000 0.297 440 R C -1.069 175.358 176.300 0.211 0.000 0.969 440 R CA -0.084 56.148 56.100 0.220 0.000 0.879 440 R CB 2.066 32.435 30.300 0.115 0.000 1.178 440 R HN 0.892 nan 8.270 nan 0.000 0.445 441 T N 2.890 117.564 114.554 0.200 0.000 2.630 441 T HA 0.506 4.857 4.350 0.001 0.000 0.300 441 T C -1.387 173.386 174.700 0.121 0.000 1.261 441 T CA -0.640 61.587 62.100 0.213 0.000 1.060 441 T CB 0.724 69.722 68.868 0.217 0.000 1.670 441 T HN 0.537 nan 8.240 nan 0.000 0.473 442 I N -0.014 120.568 120.570 0.020 0.000 2.530 442 I HA 0.687 4.857 4.170 0.001 0.000 0.297 442 I C -0.233 175.770 176.117 -0.189 0.000 1.011 442 I CA -1.145 60.077 61.300 -0.131 0.000 1.107 442 I CB 1.567 39.390 38.000 -0.296 0.000 1.285 442 I HN 0.545 nan 8.210 nan 0.000 0.436 443 K N 6.110 126.368 120.400 -0.236 0.000 2.436 443 K HA 0.237 4.557 4.320 0.001 0.000 0.282 443 K C -2.196 174.193 176.600 -0.351 0.000 1.044 443 K CA -1.168 54.875 56.287 -0.406 0.000 1.028 443 K CB 0.418 32.591 32.500 -0.545 0.000 0.919 443 K HN 0.488 nan 8.250 nan 0.000 0.474 444 P HA 0.089 nan 4.420 nan 0.000 0.274 444 P C -0.260 176.936 177.300 -0.173 0.000 1.231 444 P CA -0.411 62.570 63.100 -0.198 0.000 0.790 444 P CB 1.109 32.727 31.700 -0.137 0.000 0.951 445 G N 1.930 110.688 108.800 -0.070 0.000 2.528 445 G HA2 0.513 4.473 3.960 0.001 0.000 0.289 445 G HA3 0.513 4.473 3.960 0.001 0.000 0.289 445 G C -2.574 172.375 174.900 0.081 0.000 1.192 445 G CA -1.470 43.628 45.100 -0.004 0.000 0.921 445 G HN 0.351 nan 8.290 nan 0.000 0.512 446 P HA 0.309 nan 4.420 nan 0.000 0.274 446 P C -1.336 176.091 177.300 0.211 0.000 1.231 446 P CA -0.084 63.057 63.100 0.068 0.000 0.790 446 P CB 0.675 32.431 31.700 0.094 0.000 0.951 447 Y N -1.245 119.163 120.300 0.179 0.000 2.609 447 Y HA 0.775 5.326 4.550 0.002 0.000 0.342 447 Y C -2.934 172.835 175.900 -0.218 0.000 1.058 447 Y CA -3.361 54.701 58.100 -0.063 0.000 1.055 447 Y CB 0.461 38.754 38.460 -0.277 0.000 1.292 447 Y HN 0.181 nan 8.280 nan 0.000 0.476 448 P HA 0.253 nan 4.420 nan 0.000 0.281 448 P C -1.200 176.048 177.300 -0.087 0.000 1.264 448 P CA 0.001 62.579 63.100 -0.870 0.000 0.824 448 P CB 1.768 32.550 31.700 -1.529 0.000 1.092 449 W N -0.451 120.641 121.300 -0.348 0.000 3.074 449 W HA 0.432 5.092 4.660 0.000 0.000 0.332 449 W C -1.334 175.107 176.519 -0.130 0.000 1.253 449 W CA -1.086 56.173 57.345 -0.144 0.000 1.180 449 W CB 0.498 29.959 29.460 0.001 0.000 1.445 449 W HN 0.198 nan 8.180 nan 0.000 0.573 450 R N 2.633 123.092 120.500 -0.070 0.000 2.593 450 R HA 0.153 4.493 4.340 0.001 0.000 0.282 450 R C -0.013 176.057 176.300 -0.384 0.000 1.300 450 R CA 0.055 56.022 56.100 -0.222 0.000 1.221 450 R CB 0.263 30.514 30.300 -0.081 0.000 1.157 450 R HN 0.491 nan 8.270 nan 0.000 0.555 451 N N 0.943 119.220 118.700 -0.705 0.000 2.833 451 N HA 0.138 4.878 4.740 0.001 0.000 0.168 451 N C 0.626 175.882 175.510 -0.423 0.000 1.383 451 N CA 0.294 52.911 53.050 -0.721 0.000 1.103 451 N CB 0.008 37.582 38.487 -1.521 0.000 1.235 451 N HN 0.343 nan 8.380 nan 0.000 0.437 452 G N -0.241 108.312 108.800 -0.412 0.000 2.651 452 G HA2 0.247 4.207 3.960 0.001 0.000 0.260 452 G HA3 0.247 4.207 3.960 0.001 0.000 0.260 452 G C -1.783 172.987 174.900 -0.217 0.000 1.216 452 G CA -0.599 44.361 45.100 -0.234 0.000 0.913 452 G HN 0.383 nan 8.290 nan 0.000 0.535 453 P HA 0.028 nan 4.420 nan 0.000 0.233 453 P C 0.384 177.632 177.300 -0.087 0.000 1.167 453 P CA 0.961 64.001 63.100 -0.101 0.000 0.770 453 P CB 0.388 32.056 31.700 -0.053 0.000 0.837 454 N N -0.248 118.412 118.700 -0.067 0.000 2.639 454 N HA 0.066 4.806 4.740 0.001 0.000 0.265 454 N C -1.521 174.053 175.510 0.107 0.000 1.689 454 N CA -0.158 52.918 53.050 0.042 0.000 0.813 454 N CB -0.187 38.388 38.487 0.145 0.000 1.353 454 N HN -0.287 nan 8.380 nan 0.000 0.510 455 D N 0.326 120.653 120.400 -0.122 0.000 2.175 455 D HA 0.414 5.055 4.640 0.001 0.000 0.248 455 D C -0.654 175.649 176.300 0.005 0.000 1.047 455 D CA 0.300 54.255 54.000 -0.074 0.000 0.883 455 D CB 0.791 41.287 40.800 -0.507 0.000 1.180 455 D HN 0.231 nan 8.370 nan 0.000 0.438 456 W N 1.617 123.028 121.300 0.184 0.000 3.042 456 W HA 0.304 4.965 4.660 0.001 0.000 0.337 456 W C 0.085 176.659 176.519 0.091 0.000 1.086 456 W CA -0.857 56.589 57.345 0.168 0.000 1.236 456 W CB 1.099 30.575 29.460 0.026 0.000 1.381 456 W HN -0.095 nan 8.180 nan 0.000 0.472 457 R N 2.795 123.330 120.500 0.059 0.000 2.490 457 R HA 0.312 4.653 4.340 0.001 0.000 0.280 457 R C -2.200 174.021 176.300 -0.132 0.000 1.077 457 R CA -2.062 53.868 56.100 -0.284 0.000 1.065 457 R CB -0.107 29.707 30.300 -0.810 0.000 1.003 457 R HN 0.088 nan 8.270 nan 0.000 0.470 458 P HA 0.033 nan 4.420 nan 0.000 0.272 458 P C -0.680 176.724 177.300 0.173 0.000 1.230 458 P CA -0.215 62.906 63.100 0.034 0.000 0.788 458 P CB 0.473 32.184 31.700 0.018 0.000 0.949 459 A N 2.587 125.496 122.820 0.149 0.000 2.546 459 A HA 0.325 4.645 4.320 0.001 0.000 0.243 459 A C 0.386 178.102 177.584 0.220 0.000 1.063 459 A CA 0.600 52.702 52.037 0.108 0.000 0.757 459 A CB -0.788 18.224 19.000 0.021 0.000 0.991 459 A HN 0.764 nan 8.150 nan 0.000 0.503 460 H N -0.208 118.863 119.070 0.002 0.000 2.960 460 H HA 0.679 5.235 4.556 0.001 0.000 0.323 460 H C -1.758 173.414 175.328 -0.259 0.000 1.326 460 H CA -1.329 54.587 56.048 -0.220 0.000 1.124 460 H CB 1.052 30.505 29.762 -0.514 0.000 1.853 460 H HN 0.451 nan 8.280 nan 0.000 0.536 461 I N 2.092 122.379 120.570 -0.471 0.000 2.466 461 I HA 0.175 4.345 4.170 0.001 0.000 0.289 461 I C -0.189 175.635 176.117 -0.488 0.000 1.026 461 I CA -0.642 60.417 61.300 -0.401 0.000 1.078 461 I CB 1.821 39.704 38.000 -0.194 0.000 1.249 461 I HN 0.425 nan 8.210 nan 0.000 0.429 462 H N 5.418 124.098 119.070 -0.650 0.000 2.652 462 H HA 0.369 4.926 4.556 0.001 0.000 0.349 462 H C -1.098 173.798 175.328 -0.720 0.000 1.099 462 H CA 0.535 56.050 56.048 -0.887 0.000 1.417 462 H CB 1.370 29.886 29.762 -2.076 0.000 1.457 462 H HN 0.289 nan 8.280 nan 0.000 0.568 463 F N -0.502 119.169 119.950 -0.465 0.000 2.577 463 F HA 0.489 5.017 4.527 0.002 0.000 0.318 463 F C 0.467 176.258 175.800 -0.015 0.000 1.065 463 F CA -0.625 57.247 58.000 -0.213 0.000 0.929 463 F CB 2.495 41.451 39.000 -0.073 0.000 1.237 463 F HN 0.558 nan 8.300 nan 0.000 0.468 464 G N 2.394 111.354 108.800 0.266 0.000 2.732 464 G HA2 0.677 4.638 3.960 0.001 0.000 0.295 464 G HA3 0.677 4.638 3.960 0.001 0.000 0.295 464 G C -2.016 173.006 174.900 0.204 0.000 1.456 464 G CA -0.473 44.784 45.100 0.262 0.000 1.050 464 G HN 0.412 nan 8.290 nan 0.000 0.525 465 I N 1.743 122.417 120.570 0.174 0.000 2.499 465 I HA 0.280 4.450 4.170 0.001 0.000 0.288 465 I C 1.219 177.411 176.117 0.125 0.000 1.048 465 I CA -0.651 60.735 61.300 0.143 0.000 1.062 465 I CB 2.294 40.370 38.000 0.128 0.000 1.238 465 I HN 0.557 nan 8.210 nan 0.000 0.426 466 S N 3.852 119.636 115.700 0.140 0.000 2.356 466 S HA 0.423 4.893 4.470 0.001 0.000 0.219 466 S C 1.192 175.860 174.600 0.113 0.000 1.036 466 S CA 0.445 58.744 58.200 0.166 0.000 0.965 466 S CB -0.575 62.812 63.200 0.312 0.000 0.864 466 S HN 1.349 nan 8.310 nan 0.000 0.471 467 G N 2.074 110.942 108.800 0.114 0.000 2.693 467 G HA2 -0.150 3.810 3.960 0.001 0.000 0.226 467 G HA3 -0.150 3.810 3.960 0.001 0.000 0.226 467 G C -2.214 172.725 174.900 0.066 0.000 1.354 467 G CA -0.187 44.959 45.100 0.075 0.000 0.873 467 G HN 0.415 nan 8.290 nan 0.000 0.562 468 P HA 0.187 nan 4.420 nan 0.000 0.235 468 P C 0.776 178.078 177.300 0.003 0.000 1.177 468 P CA 1.650 64.790 63.100 0.067 0.000 0.785 468 P CB 0.243 32.048 31.700 0.176 0.000 0.885 469 S N -1.106 114.512 115.700 -0.137 0.000 2.720 469 S HA 0.408 4.878 4.470 0.001 0.000 0.287 469 S C 0.992 175.487 174.600 -0.175 0.000 1.168 469 S CA -0.749 57.347 58.200 -0.172 0.000 0.832 469 S CB 0.405 63.410 63.200 -0.325 0.000 1.166 469 S HN -0.010 nan 8.310 nan 0.000 0.493 470 I N -1.468 119.030 120.570 -0.120 0.000 2.676 470 I HA 0.200 4.371 4.170 0.001 0.000 0.259 470 I C 2.127 178.166 176.117 -0.130 0.000 1.194 470 I CA 1.122 62.374 61.300 -0.080 0.000 1.473 470 I CB -0.651 37.329 38.000 -0.033 0.000 1.096 470 I HN 0.656 nan 8.210 nan 0.000 0.443 471 A N 1.902 124.577 122.820 -0.242 0.000 2.015 471 A HA -0.129 4.191 4.320 0.001 0.000 0.219 471 A C 2.413 179.818 177.584 -0.298 0.000 1.163 471 A CA 2.073 53.951 52.037 -0.266 0.000 0.646 471 A CB -1.135 17.654 19.000 -0.351 0.000 0.806 471 A HN 0.647 nan 8.150 nan 0.000 0.448 472 T N -2.429 111.894 114.554 -0.385 0.000 3.057 472 T HA 0.121 4.472 4.350 0.001 0.000 0.254 472 T C 0.891 175.550 174.700 -0.067 0.000 1.094 472 T CA 0.512 62.478 62.100 -0.224 0.000 1.088 472 T CB -0.333 68.403 68.868 -0.220 0.000 0.934 472 T HN 0.330 nan 8.240 nan 0.000 0.497 473 K N 1.594 121.965 120.400 -0.049 0.000 2.524 473 K HA 0.319 4.640 4.320 0.001 0.000 0.279 473 K C -0.786 175.836 176.600 0.038 0.000 0.993 473 K CA -0.304 55.996 56.287 0.022 0.000 1.030 473 K CB 0.027 32.548 32.500 0.035 0.000 0.891 473 K HN 0.353 nan 8.250 nan 0.000 0.488 474 L N 4.820 126.089 121.223 0.076 0.000 2.472 474 L HA 0.575 4.915 4.340 0.001 0.000 0.260 474 L C -1.640 175.308 176.870 0.131 0.000 0.963 474 L CA -0.507 54.389 54.840 0.093 0.000 0.829 474 L CB 1.682 43.804 42.059 0.106 0.000 1.348 474 L HN 0.803 nan 8.230 nan 0.000 0.408 475 I N 2.998 123.651 120.570 0.138 0.000 2.509 475 I HA 0.633 4.803 4.170 0.001 0.000 0.293 475 I C -0.296 175.908 176.117 0.145 0.000 1.020 475 I CA -0.186 61.219 61.300 0.175 0.000 1.088 475 I CB 2.251 40.381 38.000 0.217 0.000 1.267 475 I HN 0.713 nan 8.210 nan 0.000 0.430 476 T N 4.397 119.026 114.554 0.125 0.000 2.654 476 T HA 0.484 4.835 4.350 0.001 0.000 0.289 476 T C -1.689 172.966 174.700 -0.075 0.000 1.062 476 T CA -0.455 61.682 62.100 0.062 0.000 1.041 476 T CB 1.866 70.793 68.868 0.099 0.000 1.417 476 T HN 0.581 nan 8.240 nan 0.000 0.510 477 Q N 1.147 120.812 119.800 -0.225 0.000 2.347 477 Q HA 0.576 4.916 4.340 0.001 0.000 0.271 477 Q C -1.291 174.193 176.000 -0.859 0.000 1.064 477 Q CA -0.653 54.806 55.803 -0.574 0.000 0.800 477 Q CB 2.948 31.257 28.738 -0.715 0.000 1.304 477 Q HN 0.606 nan 8.270 nan 0.000 0.438 478 L N 2.195 122.781 121.223 -1.061 0.000 2.343 478 L HA 0.554 4.894 4.340 0.001 0.000 0.275 478 L C -1.542 174.511 176.870 -1.362 0.000 1.056 478 L CA -0.404 53.589 54.840 -1.411 0.000 0.804 478 L CB 0.712 41.807 42.059 -1.608 0.000 1.203 478 L HN 0.638 nan 8.230 nan 0.000 0.440 479 Y N 2.118 122.027 120.300 -0.652 0.000 2.633 479 Y HA 0.500 5.051 4.550 0.001 0.000 0.339 479 Y C -0.834 174.666 175.900 -0.666 0.000 1.045 479 Y CA -0.619 57.194 58.100 -0.479 0.000 1.098 479 Y CB 1.717 40.027 38.460 -0.250 0.000 1.296 479 Y HN 0.333 nan 8.280 nan 0.000 0.494 480 F N 0.456 120.380 119.950 -0.043 0.000 2.443 480 F HA 0.259 4.786 4.527 0.001 0.000 0.335 480 F C 0.339 176.146 175.800 0.012 0.000 1.104 480 F CA -1.101 56.823 58.000 -0.126 0.000 1.013 480 F CB 1.250 40.080 39.000 -0.283 0.000 1.136 480 F HN 0.403 nan 8.300 nan 0.000 0.470 481 E N 1.759 122.105 120.200 0.243 0.000 2.820 481 E HA 0.149 4.500 4.350 0.001 0.000 0.251 481 E C 1.155 177.855 176.600 0.167 0.000 0.944 481 E CA 1.172 57.696 56.400 0.207 0.000 0.955 481 E CB 0.059 29.919 29.700 0.265 0.000 0.904 481 E HN 0.944 nan 8.360 nan 0.000 0.513 482 G N 4.216 113.076 108.800 0.099 0.000 2.184 482 G HA2 -0.302 3.658 3.960 0.001 0.000 0.264 482 G HA3 -0.302 3.658 3.960 0.001 0.000 0.264 482 G C 0.086 175.013 174.900 0.044 0.000 0.975 482 G CA 0.213 45.350 45.100 0.062 0.000 0.642 482 G HN 0.726 nan 8.290 nan 0.000 0.536 483 D N 1.394 121.829 120.400 0.059 0.000 2.412 483 D HA 0.194 4.835 4.640 0.001 0.000 0.257 483 D C -0.032 176.262 176.300 -0.011 0.000 1.217 483 D CA -0.813 53.206 54.000 0.031 0.000 0.897 483 D CB 1.152 41.990 40.800 0.063 0.000 1.132 483 D HN 0.274 nan 8.370 nan 0.000 0.493 484 P HA -0.042 nan 4.420 nan 0.000 0.242 484 P C 1.409 178.674 177.300 -0.060 0.000 1.197 484 P CA 0.276 63.349 63.100 -0.044 0.000 0.765 484 P CB 0.325 31.998 31.700 -0.046 0.000 0.936 485 L N -0.966 120.220 121.223 -0.062 0.000 2.418 485 L HA 0.010 4.351 4.340 0.001 0.000 0.218 485 L C 2.551 179.361 176.870 -0.100 0.000 1.125 485 L CA 0.334 55.136 54.840 -0.064 0.000 0.835 485 L CB -0.584 41.450 42.059 -0.042 0.000 0.953 485 L HN -0.149 nan 8.230 nan 0.000 0.454 486 I N 0.814 121.304 120.570 -0.133 0.000 2.113 486 I HA -0.252 3.918 4.170 0.001 0.000 0.242 486 I C -0.420 175.573 176.117 -0.206 0.000 1.064 486 I CA 1.573 62.729 61.300 -0.240 0.000 1.320 486 I CB -1.554 36.299 38.000 -0.246 0.000 1.028 486 I HN 0.244 nan 8.210 nan 0.000 0.406 487 P HA -0.058 nan 4.420 nan 0.000 0.239 487 P C 1.288 178.538 177.300 -0.084 0.000 1.184 487 P CA 1.317 64.352 63.100 -0.108 0.000 0.760 487 P CB -0.007 31.647 31.700 -0.076 0.000 0.884 488 M N -2.526 117.030 119.600 -0.074 0.000 2.367 488 M HA 0.097 4.578 4.480 0.001 0.000 0.256 488 M C 0.708 176.997 176.300 -0.018 0.000 1.091 488 M CA -0.121 55.157 55.300 -0.036 0.000 1.049 488 M CB 0.189 32.780 32.600 -0.015 0.000 1.406 488 M HN -0.097 nan 8.290 nan 0.000 0.498 489 C N 3.038 122.303 119.300 -0.058 0.000 2.593 489 C HA 0.218 4.679 4.460 0.001 0.000 0.409 489 C C -1.214 173.766 174.990 -0.016 0.000 1.304 489 C CA -1.221 57.787 59.018 -0.016 0.000 2.007 489 C CB 0.561 28.217 27.740 -0.139 0.000 2.614 489 C HN 0.221 nan 8.230 nan 0.000 0.585 490 P HA 0.025 nan 4.420 nan 0.000 0.225 490 P C 1.345 178.638 177.300 -0.012 0.000 1.156 490 P CA 1.224 64.365 63.100 0.070 0.000 0.787 490 P CB 0.043 31.842 31.700 0.164 0.000 0.802 491 I N -1.442 119.037 120.570 -0.153 0.000 2.286 491 I HA -0.156 4.015 4.170 0.001 0.000 0.245 491 I C 2.097 178.089 176.117 -0.208 0.000 1.104 491 I CA 1.042 62.128 61.300 -0.357 0.000 1.397 491 I CB -0.543 37.084 38.000 -0.621 0.000 1.072 491 I HN -0.189 nan 8.210 nan 0.000 0.417 492 V N 0.993 120.761 119.914 -0.243 0.000 2.295 492 V HA -0.278 3.843 4.120 0.001 0.000 0.246 492 V C 2.203 178.194 176.094 -0.171 0.000 1.049 492 V CA 1.790 63.921 62.300 -0.281 0.000 1.024 492 V CB -0.642 30.903 31.823 -0.464 0.000 0.648 492 V HN 0.369 nan 8.190 nan 0.000 0.447 493 K N 0.801 121.125 120.400 -0.126 0.000 2.515 493 K HA -0.093 4.228 4.320 0.001 0.000 0.196 493 K C 2.177 178.755 176.600 -0.038 0.000 1.038 493 K CA 1.181 57.422 56.287 -0.078 0.000 0.967 493 K CB -0.223 32.246 32.500 -0.051 0.000 0.780 493 K HN 0.681 nan 8.250 nan 0.000 0.483 494 S N 0.678 116.366 115.700 -0.019 0.000 2.447 494 S HA -0.063 4.408 4.470 0.001 0.000 0.233 494 S C 0.928 175.522 174.600 -0.009 0.000 1.006 494 S CA 0.369 58.588 58.200 0.032 0.000 0.957 494 S CB -0.355 62.898 63.200 0.088 0.000 0.773 494 S HN 0.153 nan 8.310 nan 0.000 0.507 495 I N 2.172 122.703 120.570 -0.064 0.000 2.379 495 I HA 0.248 4.419 4.170 0.001 0.000 0.290 495 I C 1.512 177.555 176.117 -0.123 0.000 1.063 495 I CA -0.206 61.020 61.300 -0.123 0.000 1.351 495 I CB 1.006 38.887 38.000 -0.198 0.000 1.410 495 I HN 0.241 nan 8.210 nan 0.000 0.505 496 A N 5.630 128.391 122.820 -0.099 0.000 1.929 496 A HA -0.148 4.173 4.320 0.001 0.000 0.216 496 A C 1.143 178.667 177.584 -0.100 0.000 1.176 496 A CA 0.906 52.900 52.037 -0.073 0.000 0.628 496 A CB -0.390 18.591 19.000 -0.032 0.000 0.816 496 A HN 0.818 nan 8.150 nan 0.000 0.444 497 N N -0.096 118.506 118.700 -0.162 0.000 2.422 497 N HA 0.288 5.028 4.740 0.001 0.000 0.264 497 N C -2.154 173.219 175.510 -0.227 0.000 1.063 497 N CA -1.683 51.269 53.050 -0.165 0.000 0.959 497 N CB 1.366 39.747 38.487 -0.177 0.000 1.087 497 N HN -0.087 nan 8.380 nan 0.000 0.483 498 P HA -0.129 nan 4.420 nan 0.000 0.219 498 P C 0.116 177.338 177.300 -0.131 0.000 1.146 498 P CA 1.192 64.217 63.100 -0.124 0.000 0.808 498 P CB 0.253 31.915 31.700 -0.065 0.000 0.779 499 E N -0.593 119.542 120.200 -0.108 0.000 2.208 499 E HA -0.043 4.308 4.350 0.001 0.000 0.193 499 E C 2.034 178.525 176.600 -0.183 0.000 0.988 499 E CA 0.837 57.225 56.400 -0.021 0.000 0.828 499 E CB -0.408 29.402 29.700 0.183 0.000 0.763 499 E HN 0.178 nan 8.360 nan 0.000 0.478 500 A N 0.711 123.104 122.820 -0.712 0.000 1.968 500 A HA -0.085 4.236 4.320 0.001 0.000 0.217 500 A C 2.369 179.702 177.584 -0.418 0.000 1.169 500 A CA 0.702 52.111 52.037 -1.048 0.000 0.638 500 A CB -0.297 17.596 19.000 -1.846 0.000 0.812 500 A HN 0.112 nan 8.150 nan 0.000 0.446 501 V N 0.125 119.865 119.914 -0.290 0.000 2.515 501 V HA -0.229 3.891 4.120 0.001 0.000 0.250 501 V C 2.592 178.641 176.094 -0.075 0.000 1.058 501 V CA 1.794 63.996 62.300 -0.164 0.000 1.064 501 V CB -0.674 31.051 31.823 -0.164 0.000 0.675 501 V HN 0.534 nan 8.190 nan 0.000 0.461 502 Q N -0.167 119.598 119.800 -0.058 0.000 2.170 502 Q HA -0.212 4.128 4.340 0.001 0.000 0.203 502 Q C 2.214 178.245 176.000 0.052 0.000 0.976 502 Q CA 1.406 57.214 55.803 0.008 0.000 0.858 502 Q CB -0.270 28.481 28.738 0.023 0.000 0.907 502 Q HN 0.700 nan 8.270 nan 0.000 0.433 503 Q N -0.128 119.707 119.800 0.058 0.000 2.369 503 Q HA 0.026 4.366 4.340 0.001 0.000 0.206 503 Q C 1.757 177.846 176.000 0.147 0.000 0.963 503 Q CA 0.364 56.219 55.803 0.087 0.000 0.894 503 Q CB 0.181 28.980 28.738 0.102 0.000 0.965 503 Q HN 0.342 nan 8.270 nan 0.000 0.475 504 L N 0.374 121.691 121.223 0.158 0.000 2.599 504 L HA 0.130 4.471 4.340 0.001 0.000 0.230 504 L C 0.570 177.554 176.870 0.191 0.000 1.141 504 L CA 0.018 55.012 54.840 0.256 0.000 0.877 504 L CB 0.199 42.390 42.059 0.219 0.000 1.009 504 L HN 0.144 nan 8.230 nan 0.000 0.447 505 I N 1.108 121.769 120.570 0.153 0.000 2.301 505 I HA 0.195 4.366 4.170 0.001 0.000 0.292 505 I C 0.674 176.851 176.117 0.100 0.000 1.046 505 I CA -0.377 60.971 61.300 0.080 0.000 1.282 505 I CB 1.174 39.218 38.000 0.074 0.000 1.409 505 I HN -0.027 nan 8.210 nan 0.000 0.484 506 A N 8.332 131.138 122.820 -0.023 0.000 2.454 506 A HA 0.310 4.631 4.320 0.001 0.000 0.260 506 A C 0.096 177.836 177.584 0.261 0.000 1.106 506 A CA -0.439 51.656 52.037 0.098 0.000 0.780 506 A CB 0.164 19.069 19.000 -0.160 0.000 1.044 506 A HN 0.597 nan 8.150 nan 0.000 0.498 507 K N 2.234 122.798 120.400 0.273 0.000 2.143 507 K HA 0.291 4.611 4.320 0.001 0.000 0.272 507 K C -0.425 176.260 176.600 0.142 0.000 1.001 507 K CA -0.833 55.589 56.287 0.225 0.000 0.915 507 K CB 1.474 34.045 32.500 0.120 0.000 1.047 507 K HN 0.567 nan 8.250 nan 0.000 0.458 508 L N 2.368 123.586 121.223 -0.009 0.000 2.540 508 L HA -0.037 4.303 4.340 0.001 0.000 0.276 508 L C -0.196 176.539 176.870 -0.225 0.000 1.212 508 L CA 0.906 55.514 54.840 -0.386 0.000 0.893 508 L CB -0.078 41.860 42.059 -0.201 0.000 1.138 508 L HN 0.553 nan 8.230 nan 0.000 0.491 509 D N 5.135 125.372 120.400 -0.272 0.000 2.375 509 D HA 0.170 4.810 4.640 0.001 0.000 0.259 509 D C 0.718 176.954 176.300 -0.106 0.000 1.235 509 D CA -0.389 53.541 54.000 -0.117 0.000 0.924 509 D CB 0.738 41.506 40.800 -0.054 0.000 1.143 509 D HN 0.498 nan 8.370 nan 0.000 0.529 510 M N 1.526 121.076 119.600 -0.084 0.000 2.296 510 M HA -0.082 4.398 4.480 0.001 0.000 0.265 510 M C 1.181 177.456 176.300 -0.042 0.000 1.064 510 M CA 0.658 55.920 55.300 -0.063 0.000 1.109 510 M CB -0.639 31.932 32.600 -0.048 0.000 1.396 510 M HN 0.346 nan 8.290 nan 0.000 0.430 511 N N 0.880 119.558 118.700 -0.036 0.000 2.223 511 N HA -0.144 4.597 4.740 0.001 0.000 0.185 511 N C 1.268 176.761 175.510 -0.028 0.000 1.016 511 N CA 1.091 54.125 53.050 -0.027 0.000 0.863 511 N CB -0.476 37.997 38.487 -0.023 0.000 0.983 511 N HN 0.374 nan 8.380 nan 0.000 0.429 512 N N 0.574 119.257 118.700 -0.029 0.000 2.412 512 N HA 0.122 4.863 4.740 0.001 0.000 0.184 512 N C -0.142 175.361 175.510 -0.012 0.000 1.101 512 N CA -0.118 52.919 53.050 -0.022 0.000 0.881 512 N CB 0.088 38.568 38.487 -0.013 0.000 0.969 512 N HN 0.168 nan 8.380 nan 0.000 0.459 513 A N 0.421 123.229 122.820 -0.020 0.000 2.483 513 A HA 0.164 4.484 4.320 0.001 0.000 0.238 513 A C 0.027 177.609 177.584 -0.003 0.000 1.070 513 A CA -0.057 51.973 52.037 -0.012 0.000 0.770 513 A CB 0.048 19.032 19.000 -0.027 0.000 1.008 513 A HN 0.222 nan 8.150 nan 0.000 0.497 514 N N 2.111 120.816 118.700 0.007 0.000 2.414 514 N HA 0.390 5.130 4.740 0.001 0.000 0.256 514 N C -2.767 172.745 175.510 0.004 0.000 1.029 514 N CA -1.403 51.651 53.050 0.007 0.000 0.948 514 N CB 0.848 39.344 38.487 0.015 0.000 1.102 514 N HN 0.300 nan 8.380 nan 0.000 0.496 515 P HA 0.042 nan 4.420 nan 0.000 0.265 515 P C 0.304 177.605 177.300 0.001 0.000 1.193 515 P CA 0.196 63.295 63.100 -0.002 0.000 0.765 515 P CB 0.406 32.104 31.700 -0.003 0.000 0.823 516 M N -0.000 119.600 119.600 0.001 0.000 2.899 516 M HA -0.219 4.262 4.480 0.001 0.000 0.195 516 M C 0.254 176.557 176.300 0.005 0.000 0.603 516 M CA 1.256 56.558 55.300 0.002 0.000 0.712 516 M CB -2.236 30.365 32.600 0.002 0.000 2.569 516 M HN 0.506 nan 8.290 nan 0.000 0.406 517 D N -0.724 119.680 120.400 0.007 0.000 2.769 517 D HA 0.257 4.898 4.640 0.001 0.000 0.155 517 D C -0.143 176.167 176.300 0.017 0.000 1.479 517 D CA 1.583 55.590 54.000 0.012 0.000 1.511 517 D CB 0.707 41.516 40.800 0.015 0.000 1.634 517 D HN 0.580 nan 8.370 nan 0.000 0.282 518 C N 1.224 120.536 119.300 0.021 0.000 3.171 518 C HA 0.767 5.228 4.460 0.001 0.000 0.336 518 C C -0.038 174.970 174.990 0.029 0.000 1.198 518 C CA -1.297 57.740 59.018 0.032 0.000 1.319 518 C CB 0.205 27.974 27.740 0.048 0.000 1.682 518 C HN 0.336 nan 8.230 nan 0.000 0.497 519 L N 2.127 123.371 121.223 0.036 0.000 2.479 519 L HA 0.760 5.100 4.340 0.001 0.000 0.249 519 L C 0.776 177.667 176.870 0.034 0.000 1.178 519 L CA 0.130 54.973 54.840 0.005 0.000 0.811 519 L CB 0.861 42.921 42.059 0.001 0.000 1.187 519 L HN 1.094 nan 8.230 nan 0.000 0.480 520 A N 0.063 122.853 122.820 -0.049 0.000 2.539 520 A HA 0.735 5.056 4.320 0.001 0.000 0.296 520 A C -1.889 175.607 177.584 -0.146 0.000 1.073 520 A CA -0.354 51.697 52.037 0.024 0.000 0.700 520 A CB 1.286 20.299 19.000 0.022 0.000 1.296 520 A HN 0.491 nan 8.150 nan 0.000 0.405 521 Y N -0.274 120.117 120.300 0.153 0.000 2.536 521 Y HA 0.715 5.265 4.550 0.000 0.000 0.347 521 Y C 0.200 176.189 175.900 0.147 0.000 1.000 521 Y CA -0.455 57.742 58.100 0.163 0.000 1.051 521 Y CB 2.339 40.936 38.460 0.227 0.000 1.259 521 Y HN 0.795 nan 8.280 nan 0.000 0.468 522 R N 2.404 123.059 120.500 0.258 0.000 2.437 522 R HA 0.569 4.909 4.340 0.001 0.000 0.310 522 R C -2.327 174.144 176.300 0.286 0.000 0.955 522 R CA -0.487 55.737 56.100 0.206 0.000 0.851 522 R CB 0.619 30.992 30.300 0.122 0.000 1.161 522 R HN 0.531 nan 8.270 nan 0.000 0.446 523 F N 4.351 124.347 119.950 0.078 0.000 2.716 523 F HA 0.418 4.945 4.527 0.000 0.000 0.354 523 F C -1.361 174.482 175.800 0.071 0.000 1.168 523 F CA -1.032 56.983 58.000 0.025 0.000 1.045 523 F CB 1.163 40.130 39.000 -0.055 0.000 1.311 523 F HN 0.552 nan 8.300 nan 0.000 0.477 524 D N 6.076 126.305 120.400 -0.285 0.000 2.210 524 D HA 0.460 5.101 4.640 0.001 0.000 0.249 524 D C -0.246 175.745 176.300 -0.516 0.000 1.062 524 D CA 0.236 54.073 54.000 -0.272 0.000 0.891 524 D CB 2.215 42.922 40.800 -0.155 0.000 1.186 524 D HN 0.424 nan 8.370 nan 0.000 0.432 525 I N 1.290 121.647 120.570 -0.355 0.000 2.433 525 I HA 0.231 4.402 4.170 0.001 0.000 0.292 525 I C -0.485 175.539 176.117 -0.155 0.000 1.001 525 I CA -0.907 60.187 61.300 -0.343 0.000 1.119 525 I CB 2.105 39.943 38.000 -0.271 0.000 1.289 525 I HN -0.067 nan 8.210 nan 0.000 0.438 526 V N 7.079 126.928 119.914 -0.108 0.000 2.357 526 V HA 0.421 4.542 4.120 0.001 0.000 0.284 526 V C 0.235 176.327 176.094 -0.004 0.000 1.018 526 V CA -0.468 61.801 62.300 -0.052 0.000 0.841 526 V CB 1.177 32.967 31.823 -0.055 0.000 0.991 526 V HN 0.508 nan 8.190 nan 0.000 0.437 527 L N 3.962 125.199 121.223 0.024 0.000 2.440 527 L HA 0.599 4.940 4.340 0.001 0.000 0.262 527 L C 0.744 177.662 176.870 0.079 0.000 1.072 527 L CA -1.060 53.815 54.840 0.059 0.000 0.798 527 L CB 0.813 42.912 42.059 0.066 0.000 1.307 527 L HN 0.508 nan 8.230 nan 0.000 0.475 528 R N 0.091 120.661 120.500 0.117 0.000 2.537 528 R HA 0.169 4.509 4.340 0.001 0.000 0.280 528 R C 0.121 176.565 176.300 0.240 0.000 1.058 528 R CA -0.172 56.025 56.100 0.162 0.000 1.057 528 R CB 0.164 30.588 30.300 0.208 0.000 0.973 528 R HN 0.753 nan 8.270 nan 0.000 0.438 529 G N 1.833 110.705 108.800 0.119 0.000 2.365 529 G HA2 -0.022 3.938 3.960 0.001 0.000 0.249 529 G HA3 -0.022 3.938 3.960 0.001 0.000 0.249 529 G C -0.585 174.496 174.900 0.301 0.000 1.288 529 G CA -0.302 44.894 45.100 0.159 0.000 0.887 529 G HN 0.556 nan 8.290 nan 0.000 0.524 530 Q N 1.442 121.394 119.800 0.254 0.000 2.325 530 Q HA 0.484 4.825 4.340 0.001 0.000 0.262 530 Q C 0.372 176.255 176.000 -0.195 0.000 0.968 530 Q CA -0.849 54.838 55.803 -0.193 0.000 0.877 530 Q CB 0.904 29.592 28.738 -0.084 0.000 1.253 530 Q HN 0.772 nan 8.270 nan 0.000 0.448 531 R N 0.422 120.734 120.500 -0.313 0.000 2.930 531 R HA 0.764 5.104 4.340 0.001 0.000 0.257 531 R C -0.995 175.112 176.300 -0.322 0.000 1.107 531 R CA -0.897 55.003 56.100 -0.333 0.000 0.999 531 R CB 0.563 30.683 30.300 -0.301 0.000 1.209 531 R HN 0.352 nan 8.270 nan 0.000 0.486 532 K N 0.533 120.764 120.400 -0.282 0.000 2.218 532 K HA 0.246 4.567 4.320 0.001 0.000 0.276 532 K C 0.200 176.618 176.600 -0.303 0.000 1.022 532 K CA -0.131 56.018 56.287 -0.230 0.000 0.946 532 K CB 0.327 32.732 32.500 -0.159 0.000 1.000 532 K HN 0.739 nan 8.250 nan 0.000 0.468 533 T N 0.197 114.608 114.554 -0.239 0.000 2.926 533 T HA 0.438 4.788 4.350 0.001 0.000 0.307 533 T C 0.042 174.620 174.700 -0.202 0.000 1.059 533 T CA 0.023 61.981 62.100 -0.236 0.000 1.122 533 T CB -0.017 68.780 68.868 -0.119 0.000 0.972 533 T HN 0.980 nan 8.240 nan 0.000 0.545 534 H N -0.628 118.421 119.070 -0.036 0.000 2.865 534 H HA 0.478 5.034 4.556 0.001 0.000 0.362 534 H C -0.319 175.058 175.328 0.081 0.000 1.114 534 H CA -2.767 53.222 56.048 -0.097 0.000 1.208 534 H CB -0.064 29.687 29.762 -0.019 0.000 1.727 534 H HN 0.608 nan 8.280 nan 0.000 0.534 535 F N -1.150 118.888 119.950 0.147 0.000 3.100 535 F HA -0.258 4.269 4.527 0.001 0.000 0.283 535 F C 0.313 176.154 175.800 0.069 0.000 0.900 535 F CA 1.094 59.137 58.000 0.072 0.000 1.010 535 F CB -1.651 37.362 39.000 0.021 0.000 1.029 535 F HN 0.678 nan 8.300 nan 0.000 0.637 536 E N 0.817 121.112 120.200 0.158 0.000 2.343 536 E HA 0.206 4.556 4.350 0.001 0.000 0.269 536 E C 0.872 177.519 176.600 0.078 0.000 1.047 536 E CA -0.250 56.218 56.400 0.114 0.000 0.874 536 E CB 0.324 30.064 29.700 0.067 0.000 1.033 536 E HN 0.292 nan 8.360 nan 0.000 0.409 537 N N 0.378 119.118 118.700 0.067 0.000 2.681 537 N HA -0.266 4.475 4.740 0.001 0.000 0.250 537 N C -0.530 175.013 175.510 0.054 0.000 1.133 537 N CA 1.039 54.118 53.050 0.048 0.000 0.732 537 N CB -1.925 36.581 38.487 0.032 0.000 1.107 537 N HN 0.579 nan 8.380 nan 0.000 0.559 538 C N 0.000 119.349 119.300 0.082 0.000 2.653 538 C HA 0.000 4.461 4.460 0.001 0.000 0.325 538 C CA 0.000 59.081 59.018 0.106 0.000 1.963 538 C CB 0.000 27.785 27.740 0.075 0.000 2.134 538 C HN 0.000 nan 8.230 nan 0.000 0.568