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 1ykk_1_D DATA FIRST_RESID 301 DATA SEQUENCE PAQDNSRFVI RDRNWHPKAL TPDYKTSIAR SPRQALVSIP QSISETTGPN DATA SEQUENCE FSHLGFGAHD HDLLLNFNNG GLPIGERIIV AGRVVDQYGK PVPNTLVEMW DATA SEQUENCE QANAGGRCRH 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 0.000 177.301 177.300 0.001 0.000 1.155 301 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 301 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 302 A N -0.053 122.768 122.820 0.001 0.000 2.340 302 A HA 0.693 5.014 4.320 0.001 0.000 0.268 302 A C 0.067 177.657 177.584 0.009 0.000 1.100 302 A CA 0.561 52.602 52.037 0.006 0.000 0.803 302 A CB 0.191 19.195 19.000 0.005 0.000 1.043 302 A HN 0.769 nan 8.150 nan 0.000 0.488 303 Q N 0.332 120.140 119.800 0.012 0.000 2.416 303 Q HA 0.572 4.913 4.340 0.001 0.000 0.279 303 Q C -1.017 174.993 176.000 0.016 0.000 1.101 303 Q CA -0.352 55.457 55.803 0.010 0.000 0.830 303 Q CB 1.033 29.772 28.738 0.002 0.000 1.402 303 Q HN 0.835 nan 8.270 nan 0.000 0.445 304 D N -0.062 120.344 120.400 0.011 0.000 2.500 304 D HA 0.255 4.896 4.640 0.001 0.000 0.219 304 D C 0.004 176.297 176.300 -0.011 0.000 1.137 304 D CA 0.022 54.029 54.000 0.012 0.000 0.946 304 D CB 0.137 40.945 40.800 0.014 0.000 1.022 304 D HN 0.615 nan 8.370 nan 0.000 0.518 305 N N 0.341 119.028 118.700 -0.022 0.000 2.143 305 N HA 0.116 4.857 4.740 0.001 0.000 0.222 305 N C -0.627 174.821 175.510 -0.102 0.000 1.264 305 N CA -0.434 52.583 53.050 -0.055 0.000 0.897 305 N CB 0.803 39.262 38.487 -0.047 0.000 1.092 305 N HN -0.015 nan 8.380 nan 0.000 0.516 306 S N 0.162 115.795 115.700 -0.111 0.000 2.566 306 S HA 0.620 5.090 4.470 0.001 0.000 0.298 306 S C -0.857 173.560 174.600 -0.305 0.000 1.083 306 S CA -0.801 57.244 58.200 -0.258 0.000 0.978 306 S CB 1.880 64.884 63.200 -0.326 0.000 1.073 306 S HN 0.061 nan 8.310 nan 0.000 0.491 307 R N 1.041 121.261 120.500 -0.467 0.000 2.621 307 R HA 0.534 4.875 4.340 0.001 0.000 0.292 307 R C -1.686 174.279 176.300 -0.559 0.000 0.969 307 R CA -0.495 55.404 56.100 -0.334 0.000 0.887 307 R CB 1.123 31.302 30.300 -0.202 0.000 1.180 307 R HN 0.541 nan 8.270 nan 0.000 0.450 308 F N 0.653 120.616 119.950 0.023 0.000 2.450 308 F HA 0.345 4.872 4.527 0.001 0.000 0.332 308 F C 0.736 176.563 175.800 0.045 0.000 1.093 308 F CA -1.020 57.008 58.000 0.045 0.000 1.003 308 F CB 1.431 40.455 39.000 0.040 0.000 1.151 308 F HN 0.015 nan 8.300 nan 0.000 0.474 309 V N 4.834 124.865 119.914 0.195 0.000 2.617 309 V HA -0.075 4.046 4.120 0.001 0.000 0.304 309 V C 0.560 176.723 176.094 0.115 0.000 1.040 309 V CA -0.287 62.077 62.300 0.108 0.000 1.149 309 V CB -0.201 31.636 31.823 0.024 0.000 0.914 309 V HN 0.340 nan 8.190 nan 0.000 0.487 310 I N 5.451 126.071 120.570 0.083 0.000 2.683 310 I HA 0.081 4.252 4.170 0.001 0.000 0.286 310 I C 1.120 177.283 176.117 0.077 0.000 1.175 310 I CA 0.392 61.740 61.300 0.080 0.000 1.429 310 I CB -0.376 37.662 38.000 0.063 0.000 1.371 310 I HN 0.631 nan 8.210 nan 0.000 0.569 311 R N 3.620 124.179 120.500 0.099 0.000 2.570 311 R HA -0.031 4.309 4.340 0.001 0.000 0.277 311 R C -0.020 176.372 176.300 0.153 0.000 1.039 311 R CA -0.165 56.024 56.100 0.148 0.000 1.065 311 R CB 0.266 30.655 30.300 0.148 0.000 0.964 311 R HN 0.465 nan 8.270 nan 0.000 0.428 312 D N 2.869 123.375 120.400 0.177 0.000 2.422 312 D HA 0.038 4.678 4.640 0.001 0.000 0.227 312 D C 0.448 176.917 176.300 0.282 0.000 1.190 312 D CA -0.034 54.061 54.000 0.158 0.000 0.905 312 D CB 0.549 41.390 40.800 0.068 0.000 1.034 312 D HN 0.354 nan 8.370 nan 0.000 0.507 313 R N 2.592 123.222 120.500 0.218 0.000 2.323 313 R HA 0.092 4.433 4.340 0.001 0.000 0.198 313 R C 0.886 177.301 176.300 0.191 0.000 0.988 313 R CA 0.112 56.342 56.100 0.216 0.000 1.041 313 R CB 0.308 30.686 30.300 0.129 0.000 0.926 313 R HN 0.349 nan 8.270 nan 0.000 0.476 314 N N -0.648 118.168 118.700 0.194 0.000 2.282 314 N HA -0.069 4.672 4.740 0.001 0.000 0.185 314 N C 0.794 176.425 175.510 0.201 0.000 1.099 314 N CA 0.259 53.406 53.050 0.161 0.000 0.878 314 N CB 0.345 38.911 38.487 0.132 0.000 0.993 314 N HN 0.396 nan 8.380 nan 0.000 0.481 315 W N 1.560 122.871 121.300 0.018 0.000 2.580 315 W HA 0.044 4.704 4.660 -0.001 0.000 0.287 315 W C 0.464 176.950 176.519 -0.054 0.000 1.175 315 W CA 0.615 57.930 57.345 -0.049 0.000 1.409 315 W CB -0.124 29.263 29.460 -0.121 0.000 1.101 315 W HN -0.034 nan 8.180 nan 0.000 0.558 316 H N 1.646 120.835 119.070 0.198 0.000 2.679 316 H HA 0.099 4.656 4.556 0.002 0.000 0.369 316 H C -1.762 173.583 175.328 0.030 0.000 1.178 316 H CA -0.837 55.266 56.048 0.092 0.000 1.419 316 H CB 0.169 30.010 29.762 0.131 0.000 1.458 316 H HN -0.115 nan 8.280 nan 0.000 0.605 317 P HA 0.028 nan 4.420 nan 0.000 0.271 317 P C 0.011 177.374 177.300 0.104 0.000 1.218 317 P CA -0.386 62.770 63.100 0.094 0.000 0.780 317 P CB 1.188 32.941 31.700 0.088 0.000 0.901 318 K N 1.290 121.737 120.400 0.080 0.000 2.180 318 K HA 0.246 4.567 4.320 0.001 0.000 0.251 318 K C 1.519 178.160 176.600 0.068 0.000 1.014 318 K CA -0.225 56.104 56.287 0.070 0.000 0.913 318 K CB 0.288 32.821 32.500 0.055 0.000 1.008 318 K HN 0.447 nan 8.250 nan 0.000 0.490 319 A N 1.336 124.187 122.820 0.052 0.000 1.873 319 A HA -0.096 4.225 4.320 0.001 0.000 0.215 319 A C 0.836 178.439 177.584 0.033 0.000 1.186 319 A CA 0.980 53.041 52.037 0.041 0.000 0.616 319 A CB -0.148 18.867 19.000 0.026 0.000 0.823 319 A HN 0.421 nan 8.150 nan 0.000 0.442 320 L N 2.062 123.303 121.223 0.029 0.000 2.270 320 L HA 0.420 4.760 4.340 0.001 0.000 0.286 320 L C -0.148 176.744 176.870 0.036 0.000 1.059 320 L CA 0.528 55.380 54.840 0.020 0.000 0.839 320 L CB 0.658 42.724 42.059 0.012 0.000 1.221 320 L HN 0.242 nan 8.230 nan 0.000 0.431 321 T N 2.442 117.027 114.554 0.051 0.000 3.064 321 T HA 0.414 4.765 4.350 0.001 0.000 0.367 321 T C -1.979 172.768 174.700 0.078 0.000 1.202 321 T CA -1.639 60.509 62.100 0.079 0.000 1.133 321 T CB 1.069 70.016 68.868 0.132 0.000 1.074 321 T HN 0.321 nan 8.240 nan 0.000 0.519 322 P HA -0.175 nan 4.420 nan 0.000 0.218 322 P C 1.175 178.504 177.300 0.048 0.000 1.154 322 P CA 1.223 64.341 63.100 0.029 0.000 0.872 322 P CB 0.118 31.828 31.700 0.016 0.000 0.790 323 D N -2.632 117.810 120.400 0.071 0.000 2.218 323 D HA -0.155 4.486 4.640 0.001 0.000 0.204 323 D C 0.580 176.974 176.300 0.157 0.000 0.976 323 D CA 0.949 54.995 54.000 0.076 0.000 0.853 323 D CB -0.533 40.303 40.800 0.061 0.000 0.939 323 D HN 0.232 nan 8.370 nan 0.000 0.481 324 Y N 2.421 122.752 120.300 0.053 0.000 2.676 324 Y HA 0.173 4.724 4.550 0.001 0.000 0.338 324 Y C 1.092 177.038 175.900 0.078 0.000 1.057 324 Y CA -1.165 57.008 58.100 0.122 0.000 1.314 324 Y CB -0.215 38.337 38.460 0.154 0.000 1.164 324 Y HN -0.252 nan 8.280 nan 0.000 0.509 325 K N 1.582 122.047 120.400 0.109 0.000 2.077 325 K HA -0.202 4.119 4.320 0.001 0.000 0.213 325 K C 1.486 178.003 176.600 -0.139 0.000 1.051 325 K CA 2.392 58.659 56.287 -0.033 0.000 0.929 325 K CB -0.130 32.353 32.500 -0.029 0.000 0.715 325 K HN 0.551 nan 8.250 nan 0.000 0.451 326 T N 0.785 115.197 114.554 -0.237 0.000 2.977 326 T HA -0.116 4.234 4.350 0.001 0.000 0.271 326 T C 1.997 176.493 174.700 -0.339 0.000 1.105 326 T CA 1.450 63.395 62.100 -0.258 0.000 1.116 326 T CB -0.241 68.514 68.868 -0.189 0.000 0.878 326 T HN 0.393 nan 8.240 nan 0.000 0.509 327 S N 1.124 116.526 115.700 -0.497 0.000 2.481 327 S HA 0.027 4.498 4.470 0.001 0.000 0.231 327 S C 1.973 176.488 174.600 -0.141 0.000 0.996 327 S CA 0.252 58.266 58.200 -0.309 0.000 0.942 327 S CB -0.718 62.321 63.200 -0.267 0.000 0.768 327 S HN 0.529 nan 8.310 nan 0.000 0.520 328 I N 1.954 122.453 120.570 -0.117 0.000 2.142 328 I HA -0.111 4.060 4.170 0.001 0.000 0.240 328 I C 2.935 179.021 176.117 -0.051 0.000 1.078 328 I CA 1.457 62.719 61.300 -0.063 0.000 1.343 328 I CB -0.514 37.456 38.000 -0.050 0.000 1.046 328 I HN 0.465 nan 8.210 nan 0.000 0.405 329 A N 0.177 122.962 122.820 -0.057 0.000 2.178 329 A HA 0.078 4.399 4.320 0.001 0.000 0.211 329 A C 1.758 179.319 177.584 -0.039 0.000 1.157 329 A CA 0.380 52.393 52.037 -0.040 0.000 0.780 329 A CB -0.190 18.788 19.000 -0.036 0.000 0.828 329 A HN 0.323 nan 8.150 nan 0.000 0.476 330 R N 0.591 121.058 120.500 -0.055 0.000 2.791 330 R HA 0.199 4.539 4.340 0.001 0.000 0.357 330 R C -0.709 175.571 176.300 -0.033 0.000 1.173 330 R CA 0.356 56.431 56.100 -0.043 0.000 1.060 330 R CB 0.420 30.689 30.300 -0.053 0.000 1.406 330 R HN 0.454 nan 8.270 nan 0.000 0.580 331 S N -0.390 115.294 115.700 -0.026 0.000 2.538 331 S HA 0.582 5.053 4.470 0.001 0.000 0.288 331 S C -2.718 171.878 174.600 -0.006 0.000 1.108 331 S CA -1.746 56.447 58.200 -0.013 0.000 0.971 331 S CB 2.321 65.513 63.200 -0.013 0.000 1.041 331 S HN -0.122 nan 8.310 nan 0.000 0.483 332 P HA 0.407 nan 4.420 nan 0.000 0.271 332 P C 0.439 177.742 177.300 0.004 0.000 1.216 332 P CA -0.644 62.458 63.100 0.003 0.000 0.771 332 P CB 0.559 32.263 31.700 0.007 0.000 0.864 333 R N 0.783 121.285 120.500 0.003 0.000 2.173 333 R HA 0.092 4.433 4.340 0.001 0.000 0.208 333 R C 0.586 176.890 176.300 0.007 0.000 1.035 333 R CA 0.738 56.841 56.100 0.004 0.000 1.004 333 R CB 0.041 30.343 30.300 0.002 0.000 0.917 333 R HN 0.586 nan 8.270 nan 0.000 0.462 334 Q N 0.260 120.064 119.800 0.007 0.000 2.260 334 Q HA 0.406 4.747 4.340 0.001 0.000 0.242 334 Q C -0.382 175.624 176.000 0.011 0.000 0.932 334 Q CA -0.337 55.471 55.803 0.009 0.000 0.891 334 Q CB 1.421 30.163 28.738 0.008 0.000 1.222 334 Q HN 0.066 nan 8.270 nan 0.000 0.453 335 A N 2.295 125.123 122.820 0.013 0.000 2.445 335 A HA 0.300 4.621 4.320 0.001 0.000 0.242 335 A C 0.073 177.667 177.584 0.016 0.000 1.075 335 A CA -0.386 51.660 52.037 0.016 0.000 0.777 335 A CB 0.079 19.089 19.000 0.017 0.000 1.013 335 A HN 0.678 nan 8.150 nan 0.000 0.493 336 L N 2.009 123.243 121.223 0.018 0.000 2.416 336 L HA 0.166 4.507 4.340 0.001 0.000 0.272 336 L C -0.193 176.688 176.870 0.018 0.000 1.161 336 L CA -0.440 54.410 54.840 0.017 0.000 0.845 336 L CB 0.562 42.632 42.059 0.018 0.000 1.119 336 L HN 0.398 nan 8.230 nan 0.000 0.464 337 V N 2.748 122.672 119.914 0.017 0.000 2.408 337 V HA 0.083 4.204 4.120 0.001 0.000 0.267 337 V C 0.492 176.598 176.094 0.020 0.000 1.047 337 V CA -0.221 62.090 62.300 0.017 0.000 0.937 337 V CB 1.203 33.035 31.823 0.015 0.000 0.999 337 V HN 0.789 nan 8.190 nan 0.000 0.472 338 S N 6.837 122.550 115.700 0.022 0.000 2.505 338 S HA 0.554 5.025 4.470 0.001 0.000 0.276 338 S C -0.096 174.520 174.600 0.026 0.000 1.274 338 S CA -0.265 57.950 58.200 0.026 0.000 1.053 338 S CB 0.107 63.324 63.200 0.028 0.000 0.919 338 S HN 0.651 nan 8.310 nan 0.000 0.490 339 I N 1.118 121.705 120.570 0.028 0.000 2.689 339 I HA 0.696 4.867 4.170 0.001 0.000 0.299 339 I C -2.385 173.753 176.117 0.034 0.000 1.059 339 I CA -2.566 58.751 61.300 0.028 0.000 1.055 339 I CB 1.331 39.345 38.000 0.025 0.000 1.243 339 I HN 0.327 nan 8.210 nan 0.000 0.425 340 P HA 0.220 nan 4.420 nan 0.000 0.274 340 P C -1.192 176.135 177.300 0.044 0.000 1.246 340 P CA -0.336 62.788 63.100 0.039 0.000 0.795 340 P CB 0.706 32.426 31.700 0.034 0.000 1.006 341 Q N 0.352 120.185 119.800 0.055 0.000 2.314 341 Q HA 0.377 4.718 4.340 0.001 0.000 0.258 341 Q C 0.443 176.476 176.000 0.055 0.000 0.954 341 Q CA -0.108 55.736 55.803 0.069 0.000 0.890 341 Q CB 0.885 29.685 28.738 0.104 0.000 1.210 341 Q HN 0.615 nan 8.270 nan 0.000 0.410 342 S N 1.098 116.831 115.700 0.055 0.000 2.851 342 S HA 0.388 4.859 4.470 0.001 0.000 0.317 342 S C 0.637 175.268 174.600 0.051 0.000 1.144 342 S CA -0.893 57.333 58.200 0.043 0.000 0.862 342 S CB 0.448 63.667 63.200 0.032 0.000 1.259 342 S HN 0.748 nan 8.310 nan 0.000 0.564 343 I N 1.217 121.810 120.570 0.038 0.000 2.454 343 I HA -0.143 4.028 4.170 0.001 0.000 0.254 343 I C 1.892 178.030 176.117 0.035 0.000 1.156 343 I CA 1.341 62.664 61.300 0.038 0.000 1.433 343 I CB -0.284 37.730 38.000 0.024 0.000 1.082 343 I HN 0.719 nan 8.210 nan 0.000 0.432 344 S N 0.439 116.156 115.700 0.029 0.000 2.406 344 S HA -0.142 4.328 4.470 0.001 0.000 0.228 344 S C 1.630 176.242 174.600 0.021 0.000 1.020 344 S CA 1.325 59.538 58.200 0.021 0.000 0.965 344 S CB -0.082 63.128 63.200 0.017 0.000 0.798 344 S HN 0.511 nan 8.310 nan 0.000 0.488 345 E N 0.400 120.620 120.200 0.034 0.000 2.251 345 E HA 0.025 4.376 4.350 0.001 0.000 0.194 345 E C 2.088 178.714 176.600 0.043 0.000 0.964 345 E CA 1.020 57.438 56.400 0.029 0.000 0.868 345 E CB -0.177 29.549 29.700 0.043 0.000 0.828 345 E HN 0.585 nan 8.360 nan 0.000 0.481 346 T N -1.567 113.059 114.554 0.121 0.000 3.129 346 T HA 0.053 4.404 4.350 0.001 0.000 0.251 346 T C 0.890 175.721 174.700 0.219 0.000 1.117 346 T CA 0.363 62.629 62.100 0.276 0.000 1.034 346 T CB -0.397 68.644 68.868 0.287 0.000 0.968 346 T HN 0.132 nan 8.240 nan 0.000 0.526 347 T N -1.795 112.811 114.554 0.086 0.000 2.942 347 T HA 0.794 5.145 4.350 0.001 0.000 0.289 347 T C -0.039 174.661 174.700 0.001 0.000 1.044 347 T CA -0.482 61.649 62.100 0.053 0.000 1.023 347 T CB 2.000 70.888 68.868 0.034 0.000 1.123 347 T HN 0.503 nan 8.240 nan 0.000 0.512 348 G N 0.522 109.314 108.800 -0.013 0.000 2.559 348 G HA2 0.652 4.613 3.960 0.001 0.000 0.291 348 G HA3 0.652 4.613 3.960 0.001 0.000 0.291 348 G C -3.095 171.752 174.900 -0.088 0.000 1.424 348 G CA -1.142 43.934 45.100 -0.041 0.000 0.786 348 G HN 0.803 nan 8.290 nan 0.000 0.485 349 P HA 0.212 nan 4.420 nan 0.000 0.271 349 P C -1.076 175.931 177.300 -0.488 0.000 1.218 349 P CA -0.373 62.488 63.100 -0.398 0.000 0.780 349 P CB 1.233 32.571 31.700 -0.602 0.000 0.901 350 N N 2.030 120.432 118.700 -0.495 0.000 2.407 350 N HA 0.202 4.943 4.740 0.001 0.000 0.277 350 N C -0.848 174.430 175.510 -0.386 0.000 0.995 350 N CA -0.460 52.413 53.050 -0.294 0.000 0.903 350 N CB 0.615 39.028 38.487 -0.123 0.000 1.218 350 N HN 0.217 nan 8.380 nan 0.000 0.487 351 F N 1.565 121.555 119.950 0.066 0.000 2.819 351 F HA 0.238 4.766 4.527 0.001 0.000 0.294 351 F C 1.885 177.758 175.800 0.121 0.000 1.166 351 F CA -0.370 57.685 58.000 0.092 0.000 1.374 351 F CB 0.487 39.578 39.000 0.152 0.000 0.956 351 F HN 0.407 nan 8.300 nan 0.000 0.509 352 S N -0.915 114.847 115.700 0.102 0.000 2.402 352 S HA -0.177 4.293 4.470 0.001 0.000 0.229 352 S C 1.321 175.878 174.600 -0.071 0.000 1.021 352 S CA 1.212 59.402 58.200 -0.018 0.000 0.974 352 S CB -0.381 62.658 63.200 -0.269 0.000 0.800 352 S HN 0.576 nan 8.310 nan 0.000 0.484 353 H N -0.445 118.699 119.070 0.124 0.000 2.539 353 H HA 0.333 4.890 4.556 0.002 0.000 0.269 353 H C 0.011 175.336 175.328 -0.005 0.000 0.980 353 H CA -0.497 55.587 56.048 0.060 0.000 1.152 353 H CB 0.151 29.930 29.762 0.029 0.000 1.407 353 H HN 0.152 nan 8.280 nan 0.000 0.564 354 L N 1.446 122.671 121.223 0.003 0.000 2.416 354 L HA 0.238 4.579 4.340 0.001 0.000 0.272 354 L C 0.936 177.512 176.870 -0.490 0.000 1.161 354 L CA -0.068 54.609 54.840 -0.271 0.000 0.845 354 L CB 0.723 42.517 42.059 -0.442 0.000 1.119 354 L HN 0.158 nan 8.230 nan 0.000 0.464 355 G N 5.025 113.631 108.800 -0.324 0.000 2.605 355 G HA2 0.234 4.194 3.960 0.001 0.000 0.301 355 G HA3 0.234 4.194 3.960 0.001 0.000 0.301 355 G C -0.554 174.205 174.900 -0.235 0.000 0.881 355 G CA -0.368 44.613 45.100 -0.198 0.000 1.553 355 G HN 0.410 nan 8.290 nan 0.000 0.483 356 F N 1.764 121.744 119.950 0.048 0.000 2.427 356 F HA 0.435 4.963 4.527 0.002 0.000 0.352 356 F C 1.308 177.131 175.800 0.039 0.000 1.100 356 F CA -0.393 57.636 58.000 0.049 0.000 1.191 356 F CB 1.267 40.301 39.000 0.057 0.000 1.128 356 F HN 0.451 nan 8.300 nan 0.000 0.533 357 G N 1.082 110.008 108.800 0.210 0.000 2.572 357 G HA2 0.389 4.350 3.960 0.001 0.000 0.261 357 G HA3 0.389 4.350 3.960 0.001 0.000 0.261 357 G C 0.787 175.753 174.900 0.110 0.000 1.197 357 G CA -0.190 44.972 45.100 0.104 0.000 0.870 357 G HN 0.899 nan 8.290 nan 0.000 0.548 358 A N 0.085 122.884 122.820 -0.035 0.000 2.019 358 A HA -0.057 4.264 4.320 0.001 0.000 0.219 358 A C 1.631 179.250 177.584 0.059 0.000 1.164 358 A CA 1.384 53.383 52.037 -0.064 0.000 0.644 358 A CB -0.328 18.510 19.000 -0.271 0.000 0.805 358 A HN 0.635 nan 8.150 nan 0.000 0.449 359 H N -0.868 118.270 119.070 0.113 0.000 2.542 359 H HA 0.146 4.703 4.556 0.001 0.000 0.283 359 H C 0.393 175.728 175.328 0.012 0.000 1.059 359 H CA -0.092 55.955 56.048 -0.001 0.000 1.162 359 H CB -0.060 29.702 29.762 0.000 0.000 1.539 359 H HN 0.387 nan 8.280 nan 0.000 0.543 360 D N 0.409 120.954 120.400 0.242 0.000 2.221 360 D HA -0.144 4.497 4.640 0.001 0.000 0.204 360 D C 1.834 178.317 176.300 0.306 0.000 0.982 360 D CA 1.288 55.445 54.000 0.261 0.000 0.857 360 D CB -0.016 40.979 40.800 0.324 0.000 0.934 360 D HN 0.760 nan 8.370 nan 0.000 0.475 361 H N -2.542 116.669 119.070 0.234 0.000 2.592 361 H HA 0.213 4.770 4.556 0.001 0.000 0.265 361 H C 0.006 175.543 175.328 0.350 0.000 0.955 361 H CA -0.195 56.037 56.048 0.305 0.000 1.175 361 H CB 0.297 30.075 29.762 0.026 0.000 1.433 361 H HN -0.197 nan 8.280 nan 0.000 0.537 362 D N 1.094 121.305 120.400 -0.315 0.000 2.467 362 D HA 0.086 4.727 4.640 0.001 0.000 0.220 362 D C 0.298 176.602 176.300 0.006 0.000 1.103 362 D CA -0.495 53.399 54.000 -0.177 0.000 0.886 362 D CB 1.018 41.614 40.800 -0.340 0.000 1.025 362 D HN 0.215 nan 8.370 nan 0.000 0.514 363 L N 3.517 124.802 121.223 0.103 0.000 2.552 363 L HA 0.010 4.351 4.340 0.001 0.000 0.227 363 L C 1.948 178.934 176.870 0.193 0.000 1.146 363 L CA 0.429 55.331 54.840 0.104 0.000 0.858 363 L CB -0.197 41.943 42.059 0.135 0.000 0.969 363 L HN 0.415 nan 8.230 nan 0.000 0.451 364 L N -1.456 119.859 121.223 0.153 0.000 2.341 364 L HA 0.022 4.363 4.340 0.001 0.000 0.214 364 L C 1.684 178.597 176.870 0.071 0.000 1.115 364 L CA 1.482 56.407 54.840 0.142 0.000 0.820 364 L CB -0.019 42.088 42.059 0.081 0.000 0.944 364 L HN 0.202 nan 8.230 nan 0.000 0.452 365 L N -1.406 119.814 121.223 -0.006 0.000 2.840 365 L HA 0.162 4.503 4.340 0.001 0.000 0.249 365 L C 1.312 178.191 176.870 0.014 0.000 1.119 365 L CA 0.071 54.861 54.840 -0.083 0.000 0.930 365 L CB -0.165 41.657 42.059 -0.395 0.000 1.295 365 L HN 0.246 nan 8.230 nan 0.000 0.534 366 N N -0.026 118.723 118.700 0.082 0.000 2.571 366 N HA -0.160 4.581 4.740 0.001 0.000 0.189 366 N C 1.085 176.694 175.510 0.165 0.000 1.154 366 N CA 0.880 54.015 53.050 0.141 0.000 0.907 366 N CB -0.127 38.440 38.487 0.133 0.000 0.977 366 N HN 0.296 nan 8.380 nan 0.000 0.449 367 F N 0.663 120.603 119.950 -0.015 0.000 2.667 367 F HA 0.346 4.874 4.527 0.002 0.000 0.288 367 F C 0.302 176.106 175.800 0.006 0.000 1.086 367 F CA -0.685 57.300 58.000 -0.024 0.000 1.297 367 F CB -0.091 38.872 39.000 -0.062 0.000 1.059 367 F HN -0.030 nan 8.300 nan 0.000 0.624 368 N N 2.346 121.098 118.700 0.086 0.000 1.982 368 N HA -0.258 4.483 4.740 0.001 0.000 0.354 368 N C 0.054 175.529 175.510 -0.059 0.000 1.170 368 N CA 0.521 53.588 53.050 0.030 0.000 0.800 368 N CB -0.113 38.388 38.487 0.024 0.000 1.027 368 N HN 0.445 nan 8.380 nan 0.000 0.549 369 N N 1.949 120.634 118.700 -0.025 0.000 2.184 369 N HA 0.112 4.853 4.740 0.001 0.000 0.206 369 N C 0.917 176.423 175.510 -0.007 0.000 1.151 369 N CA 0.729 53.748 53.050 -0.052 0.000 0.878 369 N CB 0.957 39.414 38.487 -0.049 0.000 1.014 369 N HN 0.762 nan 8.380 nan 0.000 0.512 370 G N -0.429 108.379 108.800 0.014 0.000 3.268 370 G HA2 0.090 4.050 3.960 0.001 0.000 0.220 370 G HA3 0.090 4.050 3.960 0.001 0.000 0.220 370 G C 0.137 175.054 174.900 0.028 0.000 0.942 370 G CA -0.142 44.969 45.100 0.017 0.000 0.918 370 G HN 0.553 nan 8.290 nan 0.000 0.658 371 G N -0.982 107.842 108.800 0.041 0.000 2.427 371 G HA2 0.606 4.567 3.960 0.001 0.000 0.306 371 G HA3 0.606 4.567 3.960 0.001 0.000 0.306 371 G C -2.020 172.915 174.900 0.058 0.000 1.280 371 G CA -0.682 44.444 45.100 0.043 0.000 0.837 371 G HN 0.676 nan 8.290 nan 0.000 0.482 372 L N 1.323 122.576 121.223 0.050 0.000 2.343 372 L HA 0.636 4.977 4.340 0.001 0.000 0.275 372 L C -1.980 174.927 176.870 0.061 0.000 1.056 372 L CA -1.852 53.020 54.840 0.054 0.000 0.804 372 L CB 1.346 43.424 42.059 0.031 0.000 1.203 372 L HN 0.257 nan 8.230 nan 0.000 0.440 373 P HA 0.293 nan 4.420 nan 0.000 0.275 373 P C -0.756 176.523 177.300 -0.036 0.000 1.228 373 P CA -0.172 62.951 63.100 0.038 0.000 0.786 373 P CB 0.526 32.254 31.700 0.047 0.000 0.927 374 I N 1.896 122.428 120.570 -0.065 0.000 2.371 374 I HA 0.593 4.764 4.170 0.001 0.000 0.290 374 I C 0.989 177.025 176.117 -0.134 0.000 1.028 374 I CA 0.641 61.896 61.300 -0.074 0.000 1.345 374 I CB 0.394 38.362 38.000 -0.053 0.000 1.407 374 I HN 0.524 nan 8.210 nan 0.000 0.501 375 G N 4.509 113.240 108.800 -0.116 0.000 2.352 375 G HA2 0.057 4.017 3.960 0.001 0.000 0.302 375 G HA3 0.057 4.017 3.960 0.001 0.000 0.302 375 G C -1.444 173.392 174.900 -0.108 0.000 1.370 375 G CA -1.014 44.000 45.100 -0.144 0.000 0.918 375 G HN 0.543 nan 8.290 nan 0.000 0.610 376 E N 0.954 121.087 120.200 -0.111 0.000 2.159 376 E HA 0.258 4.609 4.350 0.001 0.000 0.272 376 E C 0.301 176.872 176.600 -0.048 0.000 1.138 376 E CA -0.086 56.271 56.400 -0.071 0.000 0.915 376 E CB 0.581 30.233 29.700 -0.080 0.000 1.028 376 E HN 0.361 nan 8.360 nan 0.000 0.423 377 R N 3.490 123.981 120.500 -0.014 0.000 2.421 377 R HA 0.199 4.540 4.340 0.001 0.000 0.305 377 R C 0.276 176.615 176.300 0.064 0.000 1.039 377 R CA 0.264 56.377 56.100 0.021 0.000 1.003 377 R CB -0.288 30.027 30.300 0.025 0.000 0.959 377 R HN 0.533 nan 8.270 nan 0.000 0.427 378 I N -1.029 119.604 120.570 0.106 0.000 2.969 378 I HA 0.550 4.721 4.170 0.001 0.000 0.307 378 I C -0.786 175.462 176.117 0.219 0.000 1.149 378 I CA -1.397 60.014 61.300 0.185 0.000 1.008 378 I CB 1.928 40.095 38.000 0.278 0.000 1.232 378 I HN 0.214 nan 8.210 nan 0.000 0.435 379 I N 4.070 124.787 120.570 0.244 0.000 2.404 379 I HA 0.436 4.607 4.170 0.001 0.000 0.293 379 I C -0.352 175.964 176.117 0.331 0.000 0.992 379 I CA -0.903 60.546 61.300 0.249 0.000 1.149 379 I CB 1.673 39.772 38.000 0.165 0.000 1.315 379 I HN 0.354 nan 8.210 nan 0.000 0.446 380 V N 5.812 125.966 119.914 0.399 0.000 2.326 380 V HA 0.748 4.869 4.120 0.001 0.000 0.281 380 V C 0.321 176.664 176.094 0.416 0.000 1.015 380 V CA -0.395 62.190 62.300 0.475 0.000 0.823 380 V CB 1.191 33.364 31.823 0.584 0.000 1.009 380 V HN 0.916 nan 8.190 nan 0.000 0.436 381 A N 3.613 126.539 122.820 0.176 0.000 2.435 381 A HA 1.092 5.413 4.320 0.001 0.000 0.296 381 A C 0.106 177.504 177.584 -0.310 0.000 1.147 381 A CA -0.123 51.809 52.037 -0.174 0.000 0.775 381 A CB 2.211 21.165 19.000 -0.076 0.000 1.340 381 A HN 1.393 nan 8.150 nan 0.000 0.427 382 G N -0.512 107.913 108.800 -0.625 0.000 2.320 382 G HA2 0.502 4.463 3.960 0.001 0.000 0.296 382 G HA3 0.502 4.463 3.960 0.001 0.000 0.296 382 G C -1.577 173.170 174.900 -0.255 0.000 1.306 382 G CA -0.767 44.154 45.100 -0.299 0.000 0.836 382 G HN 0.764 nan 8.290 nan 0.000 0.517 383 R N -0.850 119.550 120.500 -0.166 0.000 2.740 383 R HA 0.685 5.026 4.340 0.001 0.000 0.282 383 R C -1.182 175.061 176.300 -0.094 0.000 0.969 383 R CA -0.641 55.264 56.100 -0.325 0.000 0.918 383 R CB 2.227 32.148 30.300 -0.633 0.000 1.175 383 R HN 0.373 nan 8.270 nan 0.000 0.464 384 V N 5.360 125.239 119.914 -0.058 0.000 2.311 384 V HA 0.317 4.438 4.120 0.001 0.000 0.275 384 V C 0.066 176.126 176.094 -0.057 0.000 1.022 384 V CA -0.550 61.737 62.300 -0.021 0.000 0.830 384 V CB 1.033 32.884 31.823 0.046 0.000 1.012 384 V HN 0.575 nan 8.190 nan 0.000 0.452 385 V N 1.594 121.471 119.914 -0.062 0.000 3.113 385 V HA 0.855 4.976 4.120 0.001 0.000 0.316 385 V C -0.475 175.617 176.094 -0.004 0.000 1.125 385 V CA -0.796 61.480 62.300 -0.039 0.000 1.026 385 V CB 2.256 34.044 31.823 -0.059 0.000 1.080 385 V HN 0.737 nan 8.190 nan 0.000 0.444 386 D N 0.090 120.509 120.400 0.032 0.000 2.549 386 D HA 0.269 4.910 4.640 0.001 0.000 0.270 386 D C 0.751 177.059 176.300 0.012 0.000 1.181 386 D CA -0.491 53.545 54.000 0.061 0.000 1.070 386 D CB 1.210 42.096 40.800 0.144 0.000 1.154 386 D HN 0.601 nan 8.370 nan 0.000 0.602 387 Q N -1.253 118.521 119.800 -0.043 0.000 2.291 387 Q HA -0.151 4.189 4.340 0.001 0.000 0.206 387 Q C 1.036 176.882 176.000 -0.258 0.000 0.976 387 Q CA 1.260 56.944 55.803 -0.198 0.000 0.875 387 Q CB -0.283 28.267 28.738 -0.313 0.000 0.927 387 Q HN 0.541 nan 8.270 nan 0.000 0.450 388 Y N -1.057 119.228 120.300 -0.025 0.000 2.490 388 Y HA 0.145 4.696 4.550 0.002 0.000 0.281 388 Y C 1.576 177.460 175.900 -0.027 0.000 1.174 388 Y CA 0.374 58.458 58.100 -0.026 0.000 1.295 388 Y CB 0.700 39.146 38.460 -0.023 0.000 1.062 388 Y HN 0.202 nan 8.280 nan 0.000 0.522 389 G N 0.671 109.520 108.800 0.081 0.000 2.157 389 G HA2 -0.317 3.643 3.960 0.001 0.000 0.248 389 G HA3 -0.317 3.643 3.960 0.001 0.000 0.248 389 G C 0.270 175.192 174.900 0.036 0.000 0.979 389 G CA -0.006 45.115 45.100 0.035 0.000 0.650 389 G HN 0.323 nan 8.290 nan 0.000 0.529 390 K N 1.236 121.677 120.400 0.069 0.000 2.322 390 K HA 0.446 4.766 4.320 0.001 0.000 0.283 390 K C -2.248 174.365 176.600 0.021 0.000 1.042 390 K CA -1.751 54.562 56.287 0.044 0.000 0.958 390 K CB 0.864 33.398 32.500 0.058 0.000 0.984 390 K HN 0.038 nan 8.250 nan 0.000 0.473 391 P HA -0.033 nan 4.420 nan 0.000 0.269 391 P C -1.138 176.165 177.300 0.005 0.000 1.209 391 P CA -0.349 62.735 63.100 -0.026 0.000 0.776 391 P CB 0.700 32.379 31.700 -0.035 0.000 0.876 392 V N 4.824 124.741 119.914 0.005 0.000 2.257 392 V HA 0.263 4.384 4.120 0.001 0.000 0.269 392 V C -1.807 174.311 176.094 0.039 0.000 1.040 392 V CA -1.704 60.618 62.300 0.037 0.000 0.813 392 V CB 0.699 32.554 31.823 0.053 0.000 1.065 392 V HN 0.577 nan 8.190 nan 0.000 0.457 393 P HA 0.225 nan 4.420 nan 0.000 0.276 393 P C -0.052 177.280 177.300 0.053 0.000 1.252 393 P CA -0.304 62.821 63.100 0.041 0.000 0.802 393 P CB 0.462 32.183 31.700 0.034 0.000 1.035 394 N N -2.408 116.322 118.700 0.051 0.000 2.707 394 N HA -0.162 4.579 4.740 0.001 0.000 0.253 394 N C -0.327 175.248 175.510 0.110 0.000 0.998 394 N CA 0.901 53.989 53.050 0.064 0.000 0.751 394 N CB -1.436 37.078 38.487 0.045 0.000 0.920 394 N HN 0.439 nan 8.380 nan 0.000 0.539 395 T N 0.242 114.864 114.554 0.113 0.000 2.895 395 T HA 0.526 4.877 4.350 0.001 0.000 0.283 395 T C -0.429 174.371 174.700 0.166 0.000 1.014 395 T CA -0.725 61.469 62.100 0.156 0.000 1.037 395 T CB 1.047 69.988 68.868 0.123 0.000 1.006 395 T HN 0.192 nan 8.240 nan 0.000 0.468 396 L N 5.678 127.036 121.223 0.226 0.000 2.313 396 L HA 0.534 4.875 4.340 0.001 0.000 0.282 396 L C -0.898 176.037 176.870 0.108 0.000 1.092 396 L CA 0.062 54.990 54.840 0.146 0.000 0.831 396 L CB 0.612 42.670 42.059 -0.001 0.000 1.159 396 L HN 0.369 nan 8.230 nan 0.000 0.442 397 V N 5.561 125.543 119.914 0.112 0.000 2.350 397 V HA 0.442 4.563 4.120 0.001 0.000 0.285 397 V C -0.161 176.050 176.094 0.196 0.000 1.014 397 V CA -0.660 61.726 62.300 0.144 0.000 0.831 397 V CB 1.270 33.149 31.823 0.093 0.000 1.000 397 V HN 0.747 nan 8.190 nan 0.000 0.433 398 E N 4.964 125.230 120.200 0.110 0.000 2.195 398 E HA 0.801 5.152 4.350 0.001 0.000 0.271 398 E C -0.680 175.864 176.600 -0.093 0.000 0.923 398 E CA -0.801 55.642 56.400 0.071 0.000 0.790 398 E CB 2.334 32.088 29.700 0.090 0.000 1.155 398 E HN 0.724 nan 8.360 nan 0.000 0.402 399 M N 0.638 120.103 119.600 -0.225 0.000 2.531 399 M HA 0.727 5.208 4.480 0.001 0.000 0.286 399 M C -1.945 174.346 176.300 -0.016 0.000 1.232 399 M CA -0.716 54.308 55.300 -0.461 0.000 0.877 399 M CB 1.243 33.029 32.600 -1.356 0.000 1.726 399 M HN 0.552 nan 8.290 nan 0.000 0.463 400 W N 0.848 121.972 121.300 -0.293 0.000 3.217 400 W HA 0.838 5.500 4.660 0.002 0.000 0.323 400 W C -1.786 174.717 176.519 -0.027 0.000 1.216 400 W CA -0.501 56.747 57.345 -0.161 0.000 1.194 400 W CB 0.898 30.277 29.460 -0.135 0.000 1.397 400 W HN 1.168 nan 8.180 nan 0.000 0.537 401 Q N 1.771 121.648 119.800 0.129 0.000 2.685 401 Q HA 0.815 5.156 4.340 0.001 0.000 0.301 401 Q C -1.305 174.802 176.000 0.179 0.000 0.924 401 Q CA -1.261 54.597 55.803 0.091 0.000 0.755 401 Q CB 1.624 30.388 28.738 0.044 0.000 1.470 401 Q HN 0.878 nan 8.270 nan 0.000 0.434 402 A N 0.975 123.879 122.820 0.140 0.000 2.246 402 A HA 0.597 4.918 4.320 0.001 0.000 0.291 402 A C -0.246 177.453 177.584 0.193 0.000 1.103 402 A CA -0.134 51.997 52.037 0.156 0.000 0.844 402 A CB 0.070 19.149 19.000 0.132 0.000 1.136 402 A HN 0.836 nan 8.150 nan 0.000 0.500 403 N N -0.572 118.202 118.700 0.122 0.000 2.374 403 N HA 0.381 5.122 4.740 0.001 0.000 0.284 403 N C 0.907 176.319 175.510 -0.163 0.000 1.280 403 N CA 0.224 53.199 53.050 -0.124 0.000 0.963 403 N CB -0.092 38.362 38.487 -0.056 0.000 1.141 403 N HN 0.617 nan 8.380 nan 0.000 0.565 404 A N -1.592 121.080 122.820 -0.246 0.000 2.076 404 A HA 0.042 4.363 4.320 0.001 0.000 0.220 404 A C 1.777 179.327 177.584 -0.056 0.000 1.160 404 A CA 1.647 53.584 52.037 -0.168 0.000 0.653 404 A CB -1.443 17.450 19.000 -0.178 0.000 0.801 404 A HN 0.815 nan 8.150 nan 0.000 0.455 405 G N -2.506 106.290 108.800 -0.005 0.000 3.088 405 G HA2 0.390 4.351 3.960 0.001 0.000 0.217 405 G HA3 0.390 4.351 3.960 0.001 0.000 0.217 405 G C 1.033 176.079 174.900 0.242 0.000 1.159 405 G CA 0.455 45.605 45.100 0.083 0.000 0.760 405 G HN 1.591 nan 8.290 nan 0.000 0.550 406 G N -0.375 108.555 108.800 0.216 0.000 2.132 406 G HA2 -0.228 3.733 3.960 0.001 0.000 0.228 406 G HA3 -0.228 3.733 3.960 0.001 0.000 0.228 406 G C 0.225 175.303 174.900 0.296 0.000 1.000 406 G CA 0.159 45.467 45.100 0.347 0.000 0.693 406 G HN 0.670 nan 8.290 nan 0.000 0.515 407 R N 0.088 120.700 120.500 0.186 0.000 2.294 407 R HA 0.654 4.995 4.340 0.001 0.000 0.319 407 R C 0.287 176.613 176.300 0.044 0.000 0.984 407 R CA -0.231 55.938 56.100 0.115 0.000 0.861 407 R CB 0.473 30.813 30.300 0.067 0.000 1.104 407 R HN 0.429 nan 8.270 nan 0.000 0.451 408 C N 4.385 123.669 119.300 -0.026 0.000 2.405 408 C HA 0.483 4.944 4.460 0.001 0.000 0.365 408 C C 0.508 175.509 174.990 0.018 0.000 1.233 408 C CA -0.753 58.261 59.018 -0.008 0.000 2.230 408 C CB 0.327 28.027 27.740 -0.067 0.000 2.443 408 C HN 0.950 nan 8.230 nan 0.000 0.556 409 R N 3.669 124.172 120.500 0.005 0.000 3.701 409 R HA 0.237 4.577 4.340 0.001 0.000 0.210 409 R C -0.417 175.897 176.300 0.023 0.000 1.598 409 R CA 0.143 56.226 56.100 -0.027 0.000 1.427 409 R CB -0.686 29.526 30.300 -0.146 0.000 1.339 409 R HN 0.839 nan 8.270 nan 0.000 0.720 410 H N 0.730 119.772 119.070 -0.048 0.000 2.961 410 H HA 0.172 4.728 4.556 0.002 0.000 0.371 410 H C -0.107 175.206 175.328 -0.026 0.000 1.190 410 H CA -0.663 55.360 56.048 -0.042 0.000 1.138 410 H CB 1.814 31.548 29.762 -0.047 0.000 1.816 410 H HN 0.116 nan 8.280 nan 0.000 0.551 411 K N 1.444 121.953 120.400 0.181 0.000 2.211 411 K HA 0.005 4.326 4.320 0.001 0.000 0.203 411 K C 1.387 178.099 176.600 0.186 0.000 1.050 411 K CA 1.244 57.617 56.287 0.144 0.000 0.945 411 K CB 0.084 32.618 32.500 0.057 0.000 0.732 411 K HN 0.527 nan 8.250 nan 0.000 0.451 412 N N 0.385 119.271 118.700 0.309 0.000 2.457 412 N HA -0.090 4.651 4.740 0.001 0.000 0.180 412 N C -0.252 175.261 175.510 0.005 0.000 1.050 412 N CA 0.089 53.183 53.050 0.073 0.000 0.906 412 N CB 0.158 38.602 38.487 -0.071 0.000 0.968 412 N HN 0.081 nan 8.380 nan 0.000 0.445 413 D N 0.924 121.335 120.400 0.018 0.000 2.393 413 D HA 0.092 4.733 4.640 0.001 0.000 0.232 413 D C 0.029 176.356 176.300 0.045 0.000 1.192 413 D CA -0.189 53.811 54.000 -0.000 0.000 0.882 413 D CB 0.428 41.211 40.800 -0.028 0.000 1.038 413 D HN -0.091 nan 8.370 nan 0.000 0.499 414 R N 3.373 123.907 120.500 0.057 0.000 2.609 414 R HA 0.063 4.404 4.340 0.001 0.000 0.326 414 R C -0.246 176.123 176.300 0.116 0.000 1.090 414 R CA -0.647 55.493 56.100 0.067 0.000 1.072 414 R CB -0.954 29.377 30.300 0.051 0.000 1.330 414 R HN 0.431 nan 8.270 nan 0.000 0.572 415 Y N 2.259 122.546 120.300 -0.022 0.000 2.526 415 Y HA -0.034 4.517 4.550 0.002 0.000 0.330 415 Y C 1.616 177.520 175.900 0.008 0.000 1.156 415 Y CA -0.889 57.204 58.100 -0.011 0.000 1.419 415 Y CB 0.713 39.157 38.460 -0.025 0.000 1.250 415 Y HN 0.121 nan 8.280 nan 0.000 0.540 416 L N 3.246 124.310 121.223 -0.264 0.000 2.349 416 L HA 0.114 4.455 4.340 0.001 0.000 0.220 416 L C 1.098 177.716 176.870 -0.419 0.000 1.130 416 L CA 0.801 55.464 54.840 -0.294 0.000 0.791 416 L CB -1.041 40.933 42.059 -0.142 0.000 0.918 416 L HN 0.616 nan 8.230 nan 0.000 0.444 417 A N 2.342 124.681 122.820 -0.801 0.000 2.454 417 A HA 0.415 4.736 4.320 0.001 0.000 0.260 417 A C -1.909 175.538 177.584 -0.229 0.000 1.106 417 A CA -1.180 50.574 52.037 -0.472 0.000 0.780 417 A CB -0.558 18.153 19.000 -0.482 0.000 1.044 417 A HN 0.183 nan 8.150 nan 0.000 0.498 418 P HA 0.129 nan 4.420 nan 0.000 0.269 418 P C -0.398 176.881 177.300 -0.035 0.000 1.215 418 P CA -0.035 63.025 63.100 -0.066 0.000 0.780 418 P CB 0.610 32.283 31.700 -0.046 0.000 0.898 419 L N 1.629 122.845 121.223 -0.012 0.000 2.417 419 L HA 0.191 4.531 4.340 0.001 0.000 0.268 419 L C 1.093 177.975 176.870 0.021 0.000 1.158 419 L CA -0.014 54.830 54.840 0.007 0.000 0.819 419 L CB 0.149 42.215 42.059 0.011 0.000 1.112 419 L HN 0.377 nan 8.230 nan 0.000 0.458 420 D N 4.291 124.714 120.400 0.038 0.000 2.317 420 D HA 0.164 4.805 4.640 0.001 0.000 0.234 420 D C -1.622 174.740 176.300 0.103 0.000 1.112 420 D CA -1.897 52.140 54.000 0.061 0.000 0.840 420 D CB 1.734 42.571 40.800 0.062 0.000 1.078 420 D HN 0.238 nan 8.370 nan 0.000 0.486 421 P HA -0.076 nan 4.420 nan 0.000 0.231 421 P C -0.051 177.459 177.300 0.349 0.000 1.158 421 P CA 0.743 63.973 63.100 0.217 0.000 0.763 421 P CB 0.328 32.112 31.700 0.141 0.000 0.805 422 N N -1.866 117.012 118.700 0.296 0.000 2.200 422 N HA 0.189 4.930 4.740 0.001 0.000 0.224 422 N C -0.722 175.029 175.510 0.401 0.000 1.179 422 N CA -0.279 52.986 53.050 0.359 0.000 0.877 422 N CB 0.205 38.817 38.487 0.209 0.000 1.072 422 N HN 0.057 nan 8.380 nan 0.000 0.519 423 F N -0.527 119.413 119.950 -0.015 0.000 2.536 423 F HA 0.521 5.049 4.527 0.001 0.000 0.322 423 F C 1.025 176.391 175.800 -0.723 0.000 1.144 423 F CA -0.856 57.012 58.000 -0.221 0.000 0.924 423 F CB 1.511 40.433 39.000 -0.131 0.000 1.181 423 F HN -0.062 nan 8.300 nan 0.000 0.438 424 G N 1.801 109.850 108.800 -1.252 0.000 2.486 424 G HA2 0.332 4.293 3.960 0.001 0.000 0.210 424 G HA3 0.332 4.293 3.960 0.001 0.000 0.210 424 G C 1.123 175.501 174.900 -0.870 0.000 1.168 424 G CA 0.365 44.791 45.100 -1.125 0.000 0.820 424 G HN 1.579 nan 8.290 nan 0.000 0.544 425 G N -1.349 106.717 108.800 -1.224 0.000 2.141 425 G HA2 -0.151 3.810 3.960 0.001 0.000 0.231 425 G HA3 -0.151 3.810 3.960 0.001 0.000 0.231 425 G C -0.001 174.744 174.900 -0.257 0.000 0.984 425 G CA 0.178 44.869 45.100 -0.682 0.000 0.660 425 G HN 0.966 nan 8.290 nan 0.000 0.525 426 V N 0.028 119.794 119.914 -0.247 0.000 2.513 426 V HA 0.922 5.043 4.120 0.001 0.000 0.299 426 V C 0.657 176.710 176.094 -0.068 0.000 1.035 426 V CA 0.020 62.263 62.300 -0.095 0.000 0.889 426 V CB 1.714 33.492 31.823 -0.076 0.000 0.988 426 V HN 1.129 nan 8.190 nan 0.000 0.440 427 G N 3.787 112.557 108.800 -0.050 0.000 2.706 427 G HA2 0.827 4.788 3.960 0.001 0.000 0.297 427 G HA3 0.827 4.788 3.960 0.001 0.000 0.297 427 G C -1.203 173.780 174.900 0.139 0.000 1.403 427 G CA -0.900 44.221 45.100 0.035 0.000 0.954 427 G HN 0.884 nan 8.290 nan 0.000 0.500 431 T N -0.278 114.274 114.554 -0.004 0.000 2.903 431 T HA 0.448 4.798 4.350 0.001 0.000 0.314 431 T C 0.182 174.896 174.700 0.023 0.000 1.078 431 T CA -0.006 62.124 62.100 0.050 0.000 1.114 431 T CB 0.505 69.430 68.868 0.096 0.000 0.987 431 T HN 0.663 nan 8.240 nan 0.000 0.548 432 D N 1.313 121.740 120.400 0.046 0.000 2.440 432 D HA 0.207 4.848 4.640 0.001 0.000 0.269 432 D C 1.326 177.658 176.300 0.052 0.000 1.249 432 D CA -0.749 53.275 54.000 0.039 0.000 1.055 432 D CB -0.269 40.559 40.800 0.048 0.000 1.104 432 D HN 0.386 nan 8.370 nan 0.000 0.561 433 S N -1.121 114.609 115.700 0.050 0.000 2.419 433 S HA -0.113 4.358 4.470 0.001 0.000 0.233 433 S C 0.833 175.468 174.600 0.058 0.000 1.016 433 S CA 0.998 59.225 58.200 0.046 0.000 0.974 433 S CB -0.284 62.938 63.200 0.037 0.000 0.786 433 S HN 0.470 nan 8.310 nan 0.000 0.492 434 D N 0.078 120.539 120.400 0.101 0.000 2.349 434 D HA 0.229 4.870 4.640 0.001 0.000 0.214 434 D C 1.335 177.626 176.300 -0.014 0.000 1.063 434 D CA 0.558 54.626 54.000 0.114 0.000 0.847 434 D CB 0.449 41.423 40.800 0.290 0.000 0.933 434 D HN 0.478 nan 8.370 nan 0.000 0.513 435 G N 1.016 109.817 108.800 0.001 0.000 2.143 435 G HA2 -0.296 3.665 3.960 0.001 0.000 0.249 435 G HA3 -0.296 3.665 3.960 0.001 0.000 0.249 435 G C -0.044 174.799 174.900 -0.094 0.000 0.981 435 G CA -0.177 44.885 45.100 -0.063 0.000 0.665 435 G HN 0.316 nan 8.290 nan 0.000 0.528 436 Y N 0.145 120.463 120.300 0.030 0.000 2.299 436 Y HA 0.571 5.122 4.550 0.001 0.000 0.326 436 Y C 0.758 176.670 175.900 0.019 0.000 1.164 436 Y CA -0.216 57.878 58.100 -0.010 0.000 1.234 436 Y CB 0.700 39.118 38.460 -0.070 0.000 1.219 436 Y HN 0.415 nan 8.280 nan 0.000 0.497 437 Y N -0.705 119.673 120.300 0.130 0.000 2.602 437 Y HA 0.849 5.400 4.550 0.001 0.000 0.342 437 Y C -0.888 174.998 175.900 -0.023 0.000 1.029 437 Y CA -1.548 56.538 58.100 -0.024 0.000 1.080 437 Y CB 1.758 40.210 38.460 -0.013 0.000 1.284 437 Y HN 0.451 nan 8.280 nan 0.000 0.485 438 S N 1.110 116.717 115.700 -0.155 0.000 2.543 438 S HA 0.760 5.231 4.470 0.001 0.000 0.273 438 S C -1.857 172.637 174.600 -0.177 0.000 1.152 438 S CA -0.731 57.404 58.200 -0.108 0.000 0.910 438 S CB 0.730 63.899 63.200 -0.053 0.000 1.105 438 S HN 0.655 nan 8.310 nan 0.000 0.465 439 F N 1.082 121.231 119.950 0.332 0.000 2.576 439 F HA 0.674 5.202 4.527 0.001 0.000 0.313 439 F C 0.329 176.274 175.800 0.241 0.000 1.078 439 F CA -0.812 57.373 58.000 0.308 0.000 0.921 439 F CB 2.273 41.453 39.000 0.299 0.000 1.232 439 F HN 0.653 nan 8.300 nan 0.000 0.459 440 R N 1.731 122.465 120.500 0.390 0.000 2.439 440 R HA 0.668 5.009 4.340 0.001 0.000 0.310 440 R C -1.070 175.379 176.300 0.247 0.000 0.955 440 R CA -0.008 56.246 56.100 0.256 0.000 0.853 440 R CB 1.865 32.263 30.300 0.163 0.000 1.171 440 R HN 0.884 nan 8.270 nan 0.000 0.449 441 T N 3.062 117.756 114.554 0.234 0.000 2.626 441 T HA 0.516 4.867 4.350 0.001 0.000 0.299 441 T C -1.272 173.503 174.700 0.124 0.000 1.181 441 T CA -0.660 61.582 62.100 0.237 0.000 1.053 441 T CB 0.795 69.823 68.868 0.268 0.000 1.566 441 T HN 0.515 nan 8.240 nan 0.000 0.486 442 I N -0.072 120.507 120.570 0.015 0.000 2.562 442 I HA 0.655 4.826 4.170 0.001 0.000 0.301 442 I C -0.105 175.917 176.117 -0.159 0.000 1.003 442 I CA -1.092 60.124 61.300 -0.140 0.000 1.127 442 I CB 1.322 39.121 38.000 -0.335 0.000 1.304 442 I HN 0.515 nan 8.210 nan 0.000 0.446 443 K N 5.683 125.961 120.400 -0.204 0.000 2.402 443 K HA 0.259 4.580 4.320 0.001 0.000 0.285 443 K C -2.211 174.197 176.600 -0.320 0.000 1.054 443 K CA -1.423 54.647 56.287 -0.362 0.000 1.001 443 K CB 0.388 32.588 32.500 -0.500 0.000 0.946 443 K HN 0.484 nan 8.250 nan 0.000 0.473 444 P HA 0.042 nan 4.420 nan 0.000 0.271 444 P C -0.228 176.986 177.300 -0.143 0.000 1.218 444 P CA -0.288 62.724 63.100 -0.148 0.000 0.780 444 P CB 1.034 32.690 31.700 -0.074 0.000 0.901 445 G N 2.699 111.471 108.800 -0.047 0.000 2.451 445 G HA2 0.495 4.455 3.960 0.001 0.000 0.303 445 G HA3 0.495 4.455 3.960 0.001 0.000 0.303 445 G C -2.508 172.457 174.900 0.108 0.000 1.166 445 G CA -1.539 43.569 45.100 0.014 0.000 0.884 445 G HN 0.371 nan 8.290 nan 0.000 0.514 446 P HA 0.207 nan 4.420 nan 0.000 0.272 446 P C -1.428 176.096 177.300 0.373 0.000 1.230 446 P CA 0.102 63.314 63.100 0.186 0.000 0.788 446 P CB 0.655 32.468 31.700 0.189 0.000 0.949 447 Y N -1.480 118.959 120.300 0.233 0.000 2.534 447 Y HA 0.701 5.252 4.550 0.002 0.000 0.345 447 Y C -3.040 172.702 175.900 -0.264 0.000 1.031 447 Y CA -3.434 54.636 58.100 -0.049 0.000 1.022 447 Y CB 0.885 39.265 38.460 -0.133 0.000 1.292 447 Y HN 0.189 nan 8.280 nan 0.000 0.459 448 P HA 0.261 nan 4.420 nan 0.000 0.279 448 P C -1.225 176.017 177.300 -0.098 0.000 1.252 448 P CA 0.059 62.655 63.100 -0.841 0.000 0.811 448 P CB 1.583 32.385 31.700 -1.497 0.000 1.035 449 W N 0.536 121.629 121.300 -0.345 0.000 3.213 449 W HA 0.400 5.061 4.660 0.001 0.000 0.318 449 W C -0.957 175.485 176.519 -0.129 0.000 1.248 449 W CA -1.197 56.064 57.345 -0.141 0.000 1.187 449 W CB 0.422 29.883 29.460 0.001 0.000 1.403 449 W HN 0.218 nan 8.180 nan 0.000 0.556 450 R N 2.813 123.284 120.500 -0.049 0.000 2.893 450 R HA 0.077 4.418 4.340 0.001 0.000 0.243 450 R C -0.136 175.981 176.300 -0.304 0.000 1.481 450 R CA 0.178 56.171 56.100 -0.177 0.000 1.250 450 R CB -0.062 30.202 30.300 -0.060 0.000 1.213 450 R HN 0.525 nan 8.270 nan 0.000 0.609 451 N N 0.690 119.004 118.700 -0.643 0.000 3.189 451 N HA 0.118 4.859 4.740 0.001 0.000 0.204 451 N C 0.562 175.809 175.510 -0.440 0.000 1.231 451 N CA 0.412 53.040 53.050 -0.704 0.000 1.130 451 N CB 0.236 37.799 38.487 -1.541 0.000 1.393 451 N HN 0.346 nan 8.380 nan 0.000 0.540 452 G N -0.374 108.144 108.800 -0.470 0.000 2.557 452 G HA2 0.367 4.327 3.960 0.001 0.000 0.292 452 G HA3 0.367 4.327 3.960 0.001 0.000 0.292 452 G C -1.838 172.921 174.900 -0.235 0.000 1.237 452 G CA -0.759 44.182 45.100 -0.264 0.000 0.978 452 G HN 0.288 nan 8.290 nan 0.000 0.498 453 P HA 0.015 nan 4.420 nan 0.000 0.225 453 P C 0.584 177.834 177.300 -0.084 0.000 1.156 453 P CA 0.914 63.953 63.100 -0.103 0.000 0.787 453 P CB 0.401 32.068 31.700 -0.056 0.000 0.802 454 N N -0.296 118.371 118.700 -0.056 0.000 2.622 454 N HA 0.075 4.816 4.740 0.001 0.000 0.304 454 N C -1.314 174.252 175.510 0.093 0.000 1.844 454 N CA -0.152 52.931 53.050 0.055 0.000 0.886 454 N CB -0.312 38.260 38.487 0.142 0.000 1.366 454 N HN -0.242 nan 8.380 nan 0.000 0.491 455 D N 0.226 120.544 120.400 -0.136 0.000 2.249 455 D HA 0.268 4.909 4.640 0.001 0.000 0.246 455 D C -0.666 175.608 176.300 -0.043 0.000 1.114 455 D CA 0.223 54.160 54.000 -0.105 0.000 0.854 455 D CB 0.513 41.035 40.800 -0.464 0.000 1.132 455 D HN 0.213 nan 8.370 nan 0.000 0.461 456 W N 2.506 123.901 121.300 0.159 0.000 2.683 456 W HA 0.335 4.995 4.660 0.001 0.000 0.329 456 W C 0.349 176.934 176.519 0.111 0.000 1.037 456 W CA -0.918 56.524 57.345 0.161 0.000 1.232 456 W CB 1.097 30.587 29.460 0.050 0.000 1.390 456 W HN -0.091 nan 8.180 nan 0.000 0.465 457 R N 2.999 123.566 120.500 0.113 0.000 2.543 457 R HA 0.291 4.632 4.340 0.001 0.000 0.277 457 R C -2.219 174.059 176.300 -0.036 0.000 1.074 457 R CA -2.122 53.850 56.100 -0.213 0.000 1.076 457 R CB -0.146 29.688 30.300 -0.777 0.000 0.993 457 R HN 0.130 nan 8.270 nan 0.000 0.459 458 P HA 0.111 nan 4.420 nan 0.000 0.274 458 P C -0.843 176.580 177.300 0.205 0.000 1.246 458 P CA -0.414 62.738 63.100 0.087 0.000 0.795 458 P CB 0.546 32.265 31.700 0.031 0.000 1.006 459 A N 2.307 125.230 122.820 0.173 0.000 2.548 459 A HA 0.289 4.610 4.320 0.001 0.000 0.247 459 A C 0.296 178.057 177.584 0.294 0.000 1.067 459 A CA 0.609 52.733 52.037 0.144 0.000 0.757 459 A CB -0.946 18.074 19.000 0.034 0.000 0.996 459 A HN 0.739 nan 8.150 nan 0.000 0.504 460 H N 0.135 119.223 119.070 0.030 0.000 3.016 460 H HA 0.696 5.253 4.556 0.001 0.000 0.362 460 H C -1.835 173.344 175.328 -0.248 0.000 1.233 460 H CA -1.270 54.640 56.048 -0.230 0.000 1.124 460 H CB 1.147 30.590 29.762 -0.531 0.000 1.850 460 H HN 0.431 nan 8.280 nan 0.000 0.549 461 I N 2.594 122.959 120.570 -0.342 0.000 2.466 461 I HA 0.183 4.353 4.170 0.001 0.000 0.289 461 I C -0.098 175.781 176.117 -0.397 0.000 1.026 461 I CA -0.679 60.434 61.300 -0.311 0.000 1.078 461 I CB 1.770 39.685 38.000 -0.143 0.000 1.249 461 I HN 0.460 nan 8.210 nan 0.000 0.429 462 H N 5.693 124.401 119.070 -0.603 0.000 2.582 462 H HA 0.347 4.905 4.556 0.002 0.000 0.345 462 H C -1.142 173.699 175.328 -0.813 0.000 1.104 462 H CA 0.264 55.790 56.048 -0.869 0.000 1.390 462 H CB 1.314 29.947 29.762 -1.882 0.000 1.461 462 H HN 0.300 nan 8.280 nan 0.000 0.551 463 F N -0.050 119.633 119.950 -0.445 0.000 2.532 463 F HA 0.429 4.958 4.527 0.002 0.000 0.321 463 F C 0.558 176.354 175.800 -0.006 0.000 1.089 463 F CA -0.610 57.280 58.000 -0.183 0.000 0.926 463 F CB 2.387 41.354 39.000 -0.054 0.000 1.168 463 F HN 0.562 nan 8.300 nan 0.000 0.459 464 G N 4.595 113.547 108.800 0.255 0.000 2.702 464 G HA2 0.632 4.593 3.960 0.001 0.000 0.295 464 G HA3 0.632 4.593 3.960 0.001 0.000 0.295 464 G C -1.592 173.430 174.900 0.203 0.000 1.446 464 G CA -0.474 44.787 45.100 0.268 0.000 0.983 464 G HN 0.361 nan 8.290 nan 0.000 0.520 465 I N 2.707 123.384 120.570 0.178 0.000 2.389 465 I HA 0.261 4.432 4.170 0.001 0.000 0.288 465 I C 1.269 177.461 176.117 0.126 0.000 0.999 465 I CA -0.922 60.463 61.300 0.142 0.000 1.129 465 I CB 1.127 39.198 38.000 0.118 0.000 1.288 465 I HN 0.538 nan 8.210 nan 0.000 0.444 466 S N 4.597 120.382 115.700 0.143 0.000 2.336 466 S HA 0.217 4.687 4.470 0.001 0.000 0.216 466 S C 1.109 175.778 174.600 0.114 0.000 1.032 466 S CA 0.519 58.821 58.200 0.171 0.000 0.973 466 S CB -0.462 62.930 63.200 0.320 0.000 0.888 466 S HN 1.334 nan 8.310 nan 0.000 0.455 467 G N 2.044 110.912 108.800 0.113 0.000 2.782 467 G HA2 -0.140 3.821 3.960 0.001 0.000 0.228 467 G HA3 -0.140 3.821 3.960 0.001 0.000 0.228 467 G C -1.960 172.980 174.900 0.066 0.000 1.372 467 G CA -0.230 44.914 45.100 0.075 0.000 0.862 467 G HN 0.368 nan 8.290 nan 0.000 0.547 468 P HA 0.100 nan 4.420 nan 0.000 0.233 468 P C 0.752 178.068 177.300 0.026 0.000 1.167 468 P CA 1.794 64.948 63.100 0.090 0.000 0.770 468 P CB 0.051 31.876 31.700 0.208 0.000 0.837 469 S N -0.944 114.686 115.700 -0.117 0.000 2.671 469 S HA 0.395 4.866 4.470 0.001 0.000 0.277 469 S C 0.935 175.429 174.600 -0.176 0.000 1.165 469 S CA -0.784 57.301 58.200 -0.190 0.000 0.822 469 S CB 0.541 63.478 63.200 -0.437 0.000 1.150 469 S HN -0.016 nan 8.310 nan 0.000 0.479 470 I N -1.495 118.998 120.570 -0.127 0.000 2.830 470 I HA 0.250 4.421 4.170 0.001 0.000 0.263 470 I C 1.990 178.033 176.117 -0.124 0.000 1.230 470 I CA 0.946 62.198 61.300 -0.080 0.000 1.480 470 I CB -0.547 37.431 38.000 -0.037 0.000 1.095 470 I HN 0.655 nan 8.210 nan 0.000 0.455 471 A N 1.893 124.568 122.820 -0.240 0.000 1.970 471 A HA -0.089 4.231 4.320 0.001 0.000 0.216 471 A C 2.422 179.840 177.584 -0.276 0.000 1.170 471 A CA 1.828 53.706 52.037 -0.265 0.000 0.645 471 A CB -1.039 17.735 19.000 -0.377 0.000 0.816 471 A HN 0.603 nan 8.150 nan 0.000 0.447 472 T N -2.435 111.901 114.554 -0.363 0.000 3.067 472 T HA 0.102 4.453 4.350 0.001 0.000 0.257 472 T C 0.914 175.575 174.700 -0.066 0.000 1.105 472 T CA 0.526 62.503 62.100 -0.205 0.000 1.104 472 T CB -0.370 68.376 68.868 -0.205 0.000 0.925 472 T HN 0.267 nan 8.240 nan 0.000 0.498 473 K N 1.673 122.040 120.400 -0.054 0.000 2.504 473 K HA 0.231 4.552 4.320 0.001 0.000 0.278 473 K C -0.833 175.788 176.600 0.036 0.000 1.025 473 K CA -0.130 56.167 56.287 0.017 0.000 1.093 473 K CB -0.268 32.248 32.500 0.026 0.000 0.873 473 K HN 0.400 nan 8.250 nan 0.000 0.483 474 L N 5.694 126.962 121.223 0.075 0.000 2.455 474 L HA 0.563 4.904 4.340 0.001 0.000 0.264 474 L C -1.531 175.420 176.870 0.135 0.000 0.968 474 L CA -0.496 54.402 54.840 0.097 0.000 0.827 474 L CB 1.603 43.728 42.059 0.111 0.000 1.317 474 L HN 0.747 nan 8.230 nan 0.000 0.407 475 I N 3.788 124.443 120.570 0.142 0.000 2.406 475 I HA 0.571 4.742 4.170 0.001 0.000 0.290 475 I C -0.201 176.004 176.117 0.147 0.000 0.999 475 I CA -0.169 61.237 61.300 0.177 0.000 1.124 475 I CB 2.079 40.209 38.000 0.216 0.000 1.289 475 I HN 0.711 nan 8.210 nan 0.000 0.441 476 T N 4.749 119.383 114.554 0.133 0.000 2.618 476 T HA 0.504 4.855 4.350 0.001 0.000 0.286 476 T C -1.600 173.076 174.700 -0.041 0.000 1.027 476 T CA -0.414 61.732 62.100 0.076 0.000 1.063 476 T CB 1.929 70.867 68.868 0.117 0.000 1.440 476 T HN 0.596 nan 8.240 nan 0.000 0.505 477 Q N 0.858 120.543 119.800 -0.192 0.000 2.359 477 Q HA 0.580 4.921 4.340 0.001 0.000 0.274 477 Q C -1.447 174.048 176.000 -0.842 0.000 1.074 477 Q CA -0.693 54.790 55.803 -0.535 0.000 0.810 477 Q CB 2.961 31.251 28.738 -0.747 0.000 1.342 477 Q HN 0.635 nan 8.270 nan 0.000 0.427 478 L N 2.239 122.838 121.223 -1.040 0.000 2.289 478 L HA 0.554 4.894 4.340 0.001 0.000 0.285 478 L C -1.663 174.421 176.870 -1.310 0.000 1.049 478 L CA -0.404 53.602 54.840 -1.388 0.000 0.804 478 L CB 0.565 41.723 42.059 -1.502 0.000 1.195 478 L HN 0.631 nan 8.230 nan 0.000 0.428 479 Y N 3.194 123.112 120.300 -0.635 0.000 2.549 479 Y HA 0.500 5.051 4.550 0.002 0.000 0.339 479 Y C -0.621 174.929 175.900 -0.584 0.000 1.053 479 Y CA -0.583 57.245 58.100 -0.453 0.000 1.105 479 Y CB 1.655 39.974 38.460 -0.234 0.000 1.258 479 Y HN 0.376 nan 8.280 nan 0.000 0.478 480 F N 0.544 120.468 119.950 -0.044 0.000 2.399 480 F HA 0.234 4.761 4.527 0.001 0.000 0.334 480 F C 0.545 176.360 175.800 0.026 0.000 1.097 480 F CA -0.958 56.967 58.000 -0.125 0.000 1.076 480 F CB 0.939 39.760 39.000 -0.298 0.000 1.162 480 F HN 0.423 nan 8.300 nan 0.000 0.495 481 E N 1.497 121.875 120.200 0.296 0.000 2.558 481 E HA 0.181 4.532 4.350 0.001 0.000 0.255 481 E C 1.104 177.819 176.600 0.192 0.000 0.968 481 E CA 1.090 57.633 56.400 0.238 0.000 0.939 481 E CB 0.222 30.087 29.700 0.274 0.000 0.921 481 E HN 0.936 nan 8.360 nan 0.000 0.477 482 G N 4.319 113.188 108.800 0.115 0.000 2.205 482 G HA2 -0.291 3.669 3.960 0.001 0.000 0.261 482 G HA3 -0.291 3.669 3.960 0.001 0.000 0.261 482 G C 0.163 175.096 174.900 0.055 0.000 0.980 482 G CA 0.225 45.371 45.100 0.076 0.000 0.632 482 G HN 0.709 nan 8.290 nan 0.000 0.533 483 D N 1.801 122.244 120.400 0.072 0.000 2.426 483 D HA 0.200 4.841 4.640 0.001 0.000 0.261 483 D C 0.103 176.404 176.300 0.002 0.000 1.245 483 D CA -0.831 53.195 54.000 0.044 0.000 0.917 483 D CB 1.135 41.985 40.800 0.083 0.000 1.123 483 D HN 0.273 nan 8.370 nan 0.000 0.508 484 P HA -0.092 nan 4.420 nan 0.000 0.228 484 P C 1.494 178.769 177.300 -0.043 0.000 1.151 484 P CA 0.475 63.557 63.100 -0.030 0.000 0.770 484 P CB 0.341 32.020 31.700 -0.035 0.000 0.786 485 L N -1.185 120.013 121.223 -0.042 0.000 2.418 485 L HA 0.028 4.369 4.340 0.001 0.000 0.218 485 L C 2.539 179.356 176.870 -0.089 0.000 1.125 485 L CA 0.308 55.123 54.840 -0.042 0.000 0.835 485 L CB -0.537 41.516 42.059 -0.010 0.000 0.953 485 L HN -0.150 nan 8.230 nan 0.000 0.454 486 I N 0.706 121.199 120.570 -0.127 0.000 2.163 486 I HA -0.215 3.956 4.170 0.001 0.000 0.243 486 I C -0.478 175.517 176.117 -0.204 0.000 1.085 486 I CA 1.458 62.613 61.300 -0.241 0.000 1.347 486 I CB -1.195 36.668 38.000 -0.228 0.000 1.044 486 I HN 0.224 nan 8.210 nan 0.000 0.408 487 P HA -0.001 nan 4.420 nan 0.000 0.245 487 P C 1.343 178.596 177.300 -0.078 0.000 1.212 487 P CA 1.083 64.123 63.100 -0.101 0.000 0.774 487 P CB 0.082 31.741 31.700 -0.070 0.000 0.999 488 M N -2.444 117.114 119.600 -0.070 0.000 2.461 488 M HA 0.081 4.562 4.480 0.001 0.000 0.255 488 M C 0.624 176.915 176.300 -0.015 0.000 1.137 488 M CA -0.010 55.272 55.300 -0.031 0.000 1.086 488 M CB 0.152 32.749 32.600 -0.005 0.000 1.356 488 M HN -0.089 nan 8.290 nan 0.000 0.487 489 C N 2.759 122.025 119.300 -0.056 0.000 2.576 489 C HA 0.202 4.663 4.460 0.001 0.000 0.401 489 C C -1.219 173.751 174.990 -0.033 0.000 1.314 489 C CA -1.410 57.590 59.018 -0.030 0.000 1.855 489 C CB 0.424 28.077 27.740 -0.146 0.000 2.537 489 C HN 0.242 nan 8.230 nan 0.000 0.578 490 P HA -0.040 nan 4.420 nan 0.000 0.220 490 P C 1.337 178.630 177.300 -0.012 0.000 1.148 490 P CA 1.403 64.544 63.100 0.070 0.000 0.803 490 P CB 0.070 31.871 31.700 0.168 0.000 0.782 491 I N -1.622 118.859 120.570 -0.148 0.000 2.353 491 I HA -0.149 4.022 4.170 0.001 0.000 0.248 491 I C 2.010 177.999 176.117 -0.213 0.000 1.119 491 I CA 1.036 62.127 61.300 -0.349 0.000 1.417 491 I CB -0.385 37.252 38.000 -0.606 0.000 1.078 491 I HN -0.170 nan 8.210 nan 0.000 0.421 492 V N 0.740 120.510 119.914 -0.241 0.000 2.323 492 V HA -0.219 3.902 4.120 0.001 0.000 0.244 492 V C 2.160 178.152 176.094 -0.170 0.000 1.041 492 V CA 1.613 63.751 62.300 -0.270 0.000 1.025 492 V CB -0.590 30.954 31.823 -0.465 0.000 0.656 492 V HN 0.340 nan 8.190 nan 0.000 0.451 493 K N 0.968 121.291 120.400 -0.128 0.000 2.515 493 K HA -0.083 4.238 4.320 0.001 0.000 0.196 493 K C 2.166 178.740 176.600 -0.044 0.000 1.038 493 K CA 1.188 57.426 56.287 -0.081 0.000 0.967 493 K CB -0.212 32.256 32.500 -0.053 0.000 0.780 493 K HN 0.657 nan 8.250 nan 0.000 0.483 494 S N 0.580 116.263 115.700 -0.028 0.000 2.474 494 S HA -0.057 4.414 4.470 0.001 0.000 0.235 494 S C 0.863 175.459 174.600 -0.008 0.000 0.997 494 S CA 0.364 58.577 58.200 0.022 0.000 0.949 494 S CB -0.350 62.893 63.200 0.071 0.000 0.766 494 S HN 0.139 nan 8.310 nan 0.000 0.517 495 I N 1.869 122.403 120.570 -0.061 0.000 2.312 495 I HA 0.355 4.525 4.170 0.001 0.000 0.291 495 I C 1.384 177.425 176.117 -0.126 0.000 1.031 495 I CA -0.342 60.888 61.300 -0.117 0.000 1.293 495 I CB 1.272 39.161 38.000 -0.185 0.000 1.403 495 I HN 0.187 nan 8.210 nan 0.000 0.484 496 A N 5.376 128.132 122.820 -0.107 0.000 1.873 496 A HA -0.143 4.178 4.320 0.001 0.000 0.215 496 A C 1.186 178.699 177.584 -0.118 0.000 1.186 496 A CA 0.933 52.919 52.037 -0.084 0.000 0.616 496 A CB -0.463 18.513 19.000 -0.040 0.000 0.823 496 A HN 0.802 nan 8.150 nan 0.000 0.442 497 N N 0.198 118.784 118.700 -0.190 0.000 2.442 497 N HA 0.224 4.965 4.740 0.001 0.000 0.265 497 N C -2.100 173.248 175.510 -0.269 0.000 1.138 497 N CA -1.367 51.550 53.050 -0.221 0.000 0.956 497 N CB 1.151 39.448 38.487 -0.317 0.000 1.067 497 N HN -0.017 nan 8.380 nan 0.000 0.474 498 P HA -0.122 nan 4.420 nan 0.000 0.220 498 P C 0.156 177.375 177.300 -0.136 0.000 1.148 498 P CA 1.108 64.129 63.100 -0.131 0.000 0.803 498 P CB 0.256 31.913 31.700 -0.072 0.000 0.782 499 E N -0.652 119.471 120.200 -0.128 0.000 2.274 499 E HA -0.065 4.286 4.350 0.001 0.000 0.194 499 E C 1.929 178.441 176.600 -0.146 0.000 0.996 499 E CA 0.860 57.237 56.400 -0.038 0.000 0.840 499 E CB -0.331 29.456 29.700 0.144 0.000 0.772 499 E HN 0.199 nan 8.360 nan 0.000 0.491 500 A N 0.535 123.006 122.820 -0.582 0.000 2.021 500 A HA -0.033 4.288 4.320 0.001 0.000 0.216 500 A C 2.331 179.712 177.584 -0.338 0.000 1.163 500 A CA 0.421 51.973 52.037 -0.808 0.000 0.676 500 A CB -0.095 17.944 19.000 -1.603 0.000 0.818 500 A HN 0.094 nan 8.150 nan 0.000 0.453 501 V N 0.153 119.915 119.914 -0.253 0.000 2.427 501 V HA -0.214 3.907 4.120 0.001 0.000 0.248 501 V C 2.577 178.642 176.094 -0.047 0.000 1.051 501 V CA 1.775 63.992 62.300 -0.138 0.000 1.048 501 V CB -0.626 31.107 31.823 -0.150 0.000 0.666 501 V HN 0.512 nan 8.190 nan 0.000 0.456 502 Q N -0.293 119.485 119.800 -0.036 0.000 2.226 502 Q HA -0.217 4.124 4.340 0.001 0.000 0.204 502 Q C 2.174 178.214 176.000 0.068 0.000 0.975 502 Q CA 1.319 57.135 55.803 0.023 0.000 0.866 502 Q CB -0.318 28.437 28.738 0.028 0.000 0.915 502 Q HN 0.665 nan 8.270 nan 0.000 0.440 503 Q N -0.245 119.600 119.800 0.074 0.000 2.369 503 Q HA 0.015 4.355 4.340 0.001 0.000 0.206 503 Q C 1.565 177.664 176.000 0.165 0.000 0.963 503 Q CA 0.416 56.281 55.803 0.103 0.000 0.894 503 Q CB 0.251 29.067 28.738 0.131 0.000 0.965 503 Q HN 0.349 nan 8.270 nan 0.000 0.475 504 L N 0.298 121.633 121.223 0.186 0.000 2.585 504 L HA 0.124 4.465 4.340 0.001 0.000 0.226 504 L C 0.110 177.086 176.870 0.175 0.000 1.113 504 L CA -0.270 54.734 54.840 0.273 0.000 0.876 504 L CB 0.463 42.656 42.059 0.224 0.000 1.072 504 L HN 0.098 nan 8.230 nan 0.000 0.468 505 I N 1.520 122.183 120.570 0.156 0.000 2.308 505 I HA 0.197 4.368 4.170 0.001 0.000 0.293 505 I C 0.822 177.003 176.117 0.107 0.000 1.078 505 I CA -0.347 61.007 61.300 0.089 0.000 1.292 505 I CB 0.489 38.541 38.000 0.086 0.000 1.423 505 I HN -0.084 nan 8.210 nan 0.000 0.493 506 A N 7.842 130.645 122.820 -0.028 0.000 2.450 506 A HA 0.326 4.646 4.320 0.001 0.000 0.255 506 A C 0.404 178.144 177.584 0.260 0.000 1.096 506 A CA -0.329 51.762 52.037 0.090 0.000 0.778 506 A CB 0.207 19.098 19.000 -0.182 0.000 1.031 506 A HN 0.693 nan 8.150 nan 0.000 0.494 507 K N 1.436 122.000 120.400 0.273 0.000 2.123 507 K HA 0.413 4.734 4.320 0.001 0.000 0.259 507 K C -0.546 176.131 176.600 0.128 0.000 0.960 507 K CA -0.803 55.620 56.287 0.227 0.000 0.872 507 K CB 1.580 34.154 32.500 0.124 0.000 1.079 507 K HN 0.584 nan 8.250 nan 0.000 0.440 508 L N 2.475 123.669 121.223 -0.050 0.000 2.513 508 L HA -0.015 4.326 4.340 0.001 0.000 0.272 508 L C -0.449 176.289 176.870 -0.220 0.000 1.187 508 L CA 0.887 55.474 54.840 -0.421 0.000 0.895 508 L CB 0.031 41.914 42.059 -0.293 0.000 1.147 508 L HN 0.494 nan 8.230 nan 0.000 0.483 509 D N 5.292 125.544 120.400 -0.247 0.000 2.462 509 D HA 0.161 4.801 4.640 0.001 0.000 0.249 509 D C 0.776 177.013 176.300 -0.104 0.000 1.117 509 D CA -0.343 53.591 54.000 -0.109 0.000 0.900 509 D CB 0.875 41.647 40.800 -0.047 0.000 1.039 509 D HN 0.496 nan 8.370 nan 0.000 0.516 510 M N 1.590 121.139 119.600 -0.084 0.000 2.394 510 M HA -0.048 4.432 4.480 0.001 0.000 0.264 510 M C 1.202 177.478 176.300 -0.041 0.000 1.073 510 M CA 0.618 55.880 55.300 -0.063 0.000 1.111 510 M CB -0.430 32.139 32.600 -0.051 0.000 1.401 510 M HN 0.328 nan 8.290 nan 0.000 0.448 511 N N 0.460 119.139 118.700 -0.036 0.000 2.331 511 N HA -0.113 4.628 4.740 0.001 0.000 0.180 511 N C 1.053 176.546 175.510 -0.028 0.000 1.019 511 N CA 0.925 53.959 53.050 -0.028 0.000 0.881 511 N CB -0.324 38.149 38.487 -0.024 0.000 0.972 511 N HN 0.339 nan 8.380 nan 0.000 0.435 512 N N 0.282 118.966 118.700 -0.027 0.000 2.280 512 N HA 0.165 4.906 4.740 0.001 0.000 0.192 512 N C -0.399 175.106 175.510 -0.008 0.000 1.109 512 N CA -0.177 52.861 53.050 -0.020 0.000 0.855 512 N CB 0.351 38.829 38.487 -0.014 0.000 0.974 512 N HN 0.139 nan 8.380 nan 0.000 0.482 513 A N 0.205 123.016 122.820 -0.015 0.000 2.371 513 A HA 0.353 4.674 4.320 0.001 0.000 0.257 513 A C -0.135 177.449 177.584 -0.001 0.000 1.089 513 A CA -0.300 51.733 52.037 -0.006 0.000 0.794 513 A CB 0.172 19.159 19.000 -0.022 0.000 1.029 513 A HN 0.200 nan 8.150 nan 0.000 0.488 514 N N 2.160 120.865 118.700 0.010 0.000 2.462 514 N HA 0.379 5.120 4.740 0.001 0.000 0.242 514 N C -2.809 172.704 175.510 0.006 0.000 1.010 514 N CA -1.449 51.606 53.050 0.009 0.000 0.939 514 N CB 0.827 39.325 38.487 0.019 0.000 1.127 514 N HN 0.298 nan 8.380 nan 0.000 0.509 515 P HA -0.009 nan 4.420 nan 0.000 0.264 515 P C 0.354 177.656 177.300 0.002 0.000 1.183 515 P CA 0.222 63.322 63.100 -0.001 0.000 0.763 515 P CB 0.394 32.093 31.700 -0.002 0.000 0.807 516 M N -0.054 119.547 119.600 0.002 0.000 2.856 516 M HA -0.245 4.236 4.480 0.001 0.000 0.189 516 M C 0.328 176.631 176.300 0.006 0.000 0.612 516 M CA 1.387 56.688 55.300 0.003 0.000 0.673 516 M CB -2.204 30.398 32.600 0.002 0.000 2.440 516 M HN 0.494 nan 8.290 nan 0.000 0.437 517 D N -0.564 119.841 120.400 0.008 0.000 3.001 517 D HA 0.274 4.915 4.640 0.001 0.000 0.183 517 D C 0.089 176.400 176.300 0.018 0.000 1.502 517 D CA 1.431 55.439 54.000 0.013 0.000 1.490 517 D CB 0.709 41.519 40.800 0.016 0.000 1.274 517 D HN 0.560 nan 8.370 nan 0.000 0.269 518 C N 0.866 120.181 119.300 0.024 0.000 2.994 518 C HA 0.821 5.282 4.460 0.001 0.000 0.305 518 C C 0.052 175.064 174.990 0.036 0.000 1.251 518 C CA -1.248 57.792 59.018 0.037 0.000 1.478 518 C CB 0.303 28.076 27.740 0.054 0.000 1.922 518 C HN 0.382 nan 8.230 nan 0.000 0.472 519 L N 1.860 123.112 121.223 0.048 0.000 2.488 519 L HA 0.799 5.140 4.340 0.001 0.000 0.249 519 L C 0.695 177.601 176.870 0.060 0.000 1.151 519 L CA -0.031 54.826 54.840 0.029 0.000 0.806 519 L CB 1.092 43.166 42.059 0.026 0.000 1.261 519 L HN 1.085 nan 8.230 nan 0.000 0.484 520 A N -0.039 122.770 122.820 -0.020 0.000 2.515 520 A HA 0.729 5.049 4.320 0.001 0.000 0.298 520 A C -1.952 175.562 177.584 -0.117 0.000 1.059 520 A CA -0.339 51.721 52.037 0.038 0.000 0.698 520 A CB 1.211 20.229 19.000 0.030 0.000 1.289 520 A HN 0.473 nan 8.150 nan 0.000 0.404 521 Y N -0.017 120.377 120.300 0.156 0.000 2.425 521 Y HA 0.671 5.222 4.550 0.001 0.000 0.344 521 Y C 0.226 176.211 175.900 0.141 0.000 0.969 521 Y CA -0.428 57.771 58.100 0.165 0.000 1.052 521 Y CB 2.279 40.883 38.460 0.239 0.000 1.215 521 Y HN 0.790 nan 8.280 nan 0.000 0.451 522 R N 2.938 123.586 120.500 0.245 0.000 2.338 522 R HA 0.552 4.893 4.340 0.001 0.000 0.317 522 R C -2.190 174.270 176.300 0.266 0.000 0.968 522 R CA -0.422 55.792 56.100 0.190 0.000 0.849 522 R CB 0.443 30.808 30.300 0.108 0.000 1.128 522 R HN 0.536 nan 8.270 nan 0.000 0.448 523 F N 4.499 124.477 119.950 0.048 0.000 2.716 523 F HA 0.406 4.934 4.527 0.001 0.000 0.354 523 F C -1.313 174.514 175.800 0.046 0.000 1.168 523 F CA -1.131 56.871 58.000 0.003 0.000 1.045 523 F CB 1.159 40.108 39.000 -0.084 0.000 1.311 523 F HN 0.545 nan 8.300 nan 0.000 0.477 524 D N 6.440 126.656 120.400 -0.305 0.000 2.210 524 D HA 0.415 5.056 4.640 0.001 0.000 0.249 524 D C -0.196 175.754 176.300 -0.584 0.000 1.078 524 D CA 0.245 54.060 54.000 -0.308 0.000 0.875 524 D CB 2.126 42.826 40.800 -0.166 0.000 1.175 524 D HN 0.407 nan 8.370 nan 0.000 0.440 525 I N 1.522 121.840 120.570 -0.421 0.000 2.404 525 I HA 0.224 4.395 4.170 0.001 0.000 0.293 525 I C -0.343 175.663 176.117 -0.186 0.000 0.992 525 I CA -0.855 60.208 61.300 -0.396 0.000 1.149 525 I CB 1.940 39.755 38.000 -0.310 0.000 1.315 525 I HN -0.065 nan 8.210 nan 0.000 0.446 526 V N 7.166 126.998 119.914 -0.138 0.000 2.384 526 V HA 0.447 4.567 4.120 0.001 0.000 0.287 526 V C 0.141 176.222 176.094 -0.021 0.000 1.020 526 V CA -0.531 61.727 62.300 -0.071 0.000 0.850 526 V CB 1.327 33.107 31.823 -0.072 0.000 0.987 526 V HN 0.496 nan 8.190 nan 0.000 0.436 527 L N 3.873 125.100 121.223 0.007 0.000 2.365 527 L HA 0.612 4.952 4.340 0.001 0.000 0.267 527 L C 0.681 177.592 176.870 0.067 0.000 1.033 527 L CA -1.056 53.812 54.840 0.048 0.000 0.802 527 L CB 1.085 43.179 42.059 0.059 0.000 1.267 527 L HN 0.520 nan 8.230 nan 0.000 0.457 528 R N 0.433 120.994 120.500 0.102 0.000 2.537 528 R HA 0.080 4.421 4.340 0.001 0.000 0.281 528 R C 0.269 176.707 176.300 0.230 0.000 0.988 528 R CA -0.038 56.150 56.100 0.147 0.000 1.077 528 R CB 0.043 30.456 30.300 0.188 0.000 0.932 528 R HN 0.793 nan 8.270 nan 0.000 0.409 529 G N 2.207 111.088 108.800 0.134 0.000 2.340 529 G HA2 -0.063 3.898 3.960 0.001 0.000 0.245 529 G HA3 -0.063 3.898 3.960 0.001 0.000 0.245 529 G C -0.510 174.586 174.900 0.328 0.000 1.294 529 G CA -0.295 44.928 45.100 0.204 0.000 0.896 529 G HN 0.570 nan 8.290 nan 0.000 0.522 530 Q N 1.151 121.115 119.800 0.272 0.000 2.290 530 Q HA 0.522 4.863 4.340 0.001 0.000 0.259 530 Q C 0.202 176.096 176.000 -0.176 0.000 0.941 530 Q CA -0.845 54.884 55.803 -0.124 0.000 0.912 530 Q CB 0.862 29.557 28.738 -0.071 0.000 1.244 530 Q HN 0.764 nan 8.270 nan 0.000 0.441 531 R N 0.300 120.620 120.500 -0.300 0.000 2.795 531 R HA 0.726 5.066 4.340 0.001 0.000 0.275 531 R C -1.067 175.047 176.300 -0.310 0.000 0.981 531 R CA -0.886 55.029 56.100 -0.309 0.000 0.917 531 R CB 0.762 30.922 30.300 -0.234 0.000 1.202 531 R HN 0.371 nan 8.270 nan 0.000 0.469 532 K N 0.595 120.837 120.400 -0.263 0.000 2.258 532 K HA 0.247 4.568 4.320 0.001 0.000 0.264 532 K C 0.269 176.703 176.600 -0.275 0.000 1.007 532 K CA 0.044 56.196 56.287 -0.225 0.000 0.941 532 K CB 0.107 32.507 32.500 -0.165 0.000 0.966 532 K HN 0.792 nan 8.250 nan 0.000 0.480 533 T N -0.056 114.361 114.554 -0.227 0.000 2.919 533 T HA 0.467 4.818 4.350 0.001 0.000 0.302 533 T C -0.041 174.542 174.700 -0.195 0.000 1.031 533 T CA -0.011 61.948 62.100 -0.235 0.000 1.127 533 T CB -0.017 68.771 68.868 -0.133 0.000 0.952 533 T HN 1.037 nan 8.240 nan 0.000 0.540 534 H N -0.023 118.985 119.070 -0.103 0.000 2.865 534 H HA 0.464 5.021 4.556 0.001 0.000 0.362 534 H C -0.328 174.965 175.328 -0.058 0.000 1.114 534 H CA -2.705 53.209 56.048 -0.223 0.000 1.208 534 H CB -0.052 29.559 29.762 -0.252 0.000 1.727 534 H HN 0.650 nan 8.280 nan 0.000 0.534 535 F N -0.833 119.214 119.950 0.162 0.000 3.090 535 F HA -0.245 4.283 4.527 0.001 0.000 0.282 535 F C -0.046 175.799 175.800 0.076 0.000 0.923 535 F CA 1.006 59.059 58.000 0.088 0.000 0.977 535 F CB -1.333 37.697 39.000 0.049 0.000 0.954 535 F HN 0.657 nan 8.300 nan 0.000 0.695 536 E N 1.171 121.469 120.200 0.163 0.000 2.200 536 E HA 0.220 4.571 4.350 0.001 0.000 0.283 536 E C 0.497 177.145 176.600 0.079 0.000 1.015 536 E CA -0.583 55.881 56.400 0.106 0.000 0.819 536 E CB 0.514 30.246 29.700 0.053 0.000 1.081 536 E HN 0.269 nan 8.360 nan 0.000 0.397 537 N N 1.555 120.299 118.700 0.073 0.000 2.754 537 N HA -0.204 4.537 4.740 0.001 0.000 0.248 537 N C -0.490 175.059 175.510 0.064 0.000 1.093 537 N CA 0.805 53.888 53.050 0.055 0.000 0.699 537 N CB -2.185 36.325 38.487 0.037 0.000 1.016 537 N HN 0.669 nan 8.380 nan 0.000 0.552 538 C N 0.000 119.356 119.300 0.093 0.000 2.653 538 C HA 0.000 4.461 4.460 0.001 0.000 0.325 538 C CA 0.000 59.084 59.018 0.110 0.000 1.963 538 C CB 0.000 27.782 27.740 0.070 0.000 2.134 538 C HN 0.000 nan 8.230 nan 0.000 0.568