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_H 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 0.000 177.300 177.300 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 -0.002 0.000 0.726 302 A N 0.208 123.028 122.820 -0.000 0.000 2.354 302 A HA 0.683 5.004 4.320 0.001 0.000 0.269 302 A C 0.107 177.697 177.584 0.010 0.000 1.109 302 A CA 0.475 52.515 52.037 0.006 0.000 0.800 302 A CB 0.185 19.188 19.000 0.004 0.000 1.045 302 A HN 0.776 nan 8.150 nan 0.000 0.489 303 Q N 0.685 120.494 119.800 0.014 0.000 2.351 303 Q HA 0.561 4.902 4.340 0.001 0.000 0.273 303 Q C -0.882 175.130 176.000 0.020 0.000 1.077 303 Q CA -0.311 55.499 55.803 0.012 0.000 0.843 303 Q CB 1.021 29.761 28.738 0.004 0.000 1.367 303 Q HN 0.870 nan 8.270 nan 0.000 0.449 304 D N -0.164 120.245 120.400 0.016 0.000 2.468 304 D HA 0.279 4.920 4.640 0.001 0.000 0.218 304 D C 0.131 176.429 176.300 -0.003 0.000 1.155 304 D CA 0.188 54.200 54.000 0.019 0.000 0.924 304 D CB 0.084 40.896 40.800 0.020 0.000 1.029 304 D HN 0.645 nan 8.370 nan 0.000 0.515 305 N N 0.465 119.157 118.700 -0.013 0.000 2.118 305 N HA 0.130 4.870 4.740 0.001 0.000 0.226 305 N C -0.762 174.692 175.510 -0.094 0.000 1.305 305 N CA -0.516 52.506 53.050 -0.047 0.000 0.890 305 N CB 0.984 39.446 38.487 -0.042 0.000 1.118 305 N HN 0.009 nan 8.380 nan 0.000 0.511 306 S N 0.124 115.764 115.700 -0.101 0.000 2.566 306 S HA 0.594 5.065 4.470 0.001 0.000 0.298 306 S C -0.900 173.529 174.600 -0.285 0.000 1.083 306 S CA -0.858 57.192 58.200 -0.250 0.000 0.978 306 S CB 1.861 64.860 63.200 -0.335 0.000 1.073 306 S HN 0.066 nan 8.310 nan 0.000 0.491 307 R N 1.018 121.259 120.500 -0.431 0.000 2.621 307 R HA 0.535 4.876 4.340 0.001 0.000 0.292 307 R C -1.675 174.326 176.300 -0.499 0.000 0.969 307 R CA -0.490 55.438 56.100 -0.286 0.000 0.887 307 R CB 1.108 31.310 30.300 -0.165 0.000 1.180 307 R HN 0.547 nan 8.270 nan 0.000 0.450 308 F N 0.823 120.790 119.950 0.028 0.000 2.443 308 F HA 0.321 4.849 4.527 0.001 0.000 0.335 308 F C 0.736 176.558 175.800 0.036 0.000 1.104 308 F CA -1.006 57.019 58.000 0.042 0.000 1.013 308 F CB 1.424 40.446 39.000 0.035 0.000 1.136 308 F HN 0.023 nan 8.300 nan 0.000 0.470 309 V N 4.999 125.012 119.914 0.166 0.000 2.617 309 V HA -0.085 4.035 4.120 0.001 0.000 0.304 309 V C 0.618 176.771 176.094 0.098 0.000 1.040 309 V CA -0.273 62.077 62.300 0.083 0.000 1.149 309 V CB -0.293 31.521 31.823 -0.015 0.000 0.914 309 V HN 0.346 nan 8.190 nan 0.000 0.487 310 I N 5.350 125.964 120.570 0.073 0.000 2.710 310 I HA 0.068 4.239 4.170 0.001 0.000 0.286 310 I C 1.128 177.285 176.117 0.067 0.000 1.181 310 I CA 0.404 61.746 61.300 0.071 0.000 1.430 310 I CB -0.367 37.667 38.000 0.057 0.000 1.367 310 I HN 0.635 nan 8.210 nan 0.000 0.577 311 R N 3.519 124.071 120.500 0.085 0.000 2.570 311 R HA -0.001 4.340 4.340 0.001 0.000 0.277 311 R C -0.070 176.316 176.300 0.143 0.000 1.039 311 R CA -0.217 55.962 56.100 0.132 0.000 1.065 311 R CB 0.326 30.687 30.300 0.102 0.000 0.964 311 R HN 0.467 nan 8.270 nan 0.000 0.428 312 D N 2.563 123.079 120.400 0.193 0.000 2.428 312 D HA 0.066 4.707 4.640 0.001 0.000 0.221 312 D C 0.407 176.889 176.300 0.302 0.000 1.123 312 D CA -0.141 53.961 54.000 0.169 0.000 0.869 312 D CB 0.615 41.456 40.800 0.068 0.000 1.032 312 D HN 0.351 nan 8.370 nan 0.000 0.506 313 R N 2.488 123.122 120.500 0.223 0.000 2.323 313 R HA 0.100 4.441 4.340 0.001 0.000 0.198 313 R C 0.880 177.296 176.300 0.194 0.000 0.988 313 R CA 0.128 56.359 56.100 0.218 0.000 1.041 313 R CB 0.345 30.721 30.300 0.128 0.000 0.926 313 R HN 0.349 nan 8.270 nan 0.000 0.476 314 N N -0.515 118.303 118.700 0.195 0.000 2.388 314 N HA -0.103 4.638 4.740 0.001 0.000 0.176 314 N C 0.979 176.611 175.510 0.204 0.000 1.062 314 N CA 0.427 53.574 53.050 0.162 0.000 0.895 314 N CB 0.211 38.780 38.487 0.137 0.000 1.018 314 N HN 0.387 nan 8.380 nan 0.000 0.456 315 W N 1.972 123.284 121.300 0.021 0.000 2.480 315 W HA 0.016 4.675 4.660 -0.001 0.000 0.299 315 W C 0.408 176.885 176.519 -0.070 0.000 1.187 315 W CA 0.686 58.000 57.345 -0.051 0.000 1.347 315 W CB -0.122 29.270 29.460 -0.114 0.000 1.121 315 W HN -0.012 nan 8.180 nan 0.000 0.533 316 H N 1.625 120.820 119.070 0.208 0.000 2.690 316 H HA 0.098 4.655 4.556 0.002 0.000 0.365 316 H C -1.757 173.591 175.328 0.032 0.000 1.142 316 H CA -0.886 55.219 56.048 0.094 0.000 1.417 316 H CB 0.235 30.076 29.762 0.130 0.000 1.446 316 H HN -0.115 nan 8.280 nan 0.000 0.599 317 P HA 0.000 nan 4.420 nan 0.000 0.269 317 P C 0.093 177.455 177.300 0.104 0.000 1.209 317 P CA -0.272 62.880 63.100 0.086 0.000 0.776 317 P CB 1.134 32.881 31.700 0.078 0.000 0.876 318 K N 1.386 121.833 120.400 0.079 0.000 2.120 318 K HA 0.270 4.590 4.320 0.001 0.000 0.245 318 K C 1.512 178.156 176.600 0.072 0.000 1.024 318 K CA -0.263 56.067 56.287 0.072 0.000 0.906 318 K CB 0.357 32.892 32.500 0.057 0.000 1.051 318 K HN 0.439 nan 8.250 nan 0.000 0.491 319 A N 1.299 124.153 122.820 0.057 0.000 1.872 319 A HA -0.089 4.232 4.320 0.001 0.000 0.214 319 A C 0.789 178.399 177.584 0.043 0.000 1.187 319 A CA 0.935 53.002 52.037 0.049 0.000 0.614 319 A CB -0.180 18.839 19.000 0.033 0.000 0.826 319 A HN 0.421 nan 8.150 nan 0.000 0.442 320 L N 2.135 123.380 121.223 0.036 0.000 2.268 320 L HA 0.414 4.755 4.340 0.001 0.000 0.289 320 L C -0.139 176.757 176.870 0.044 0.000 1.064 320 L CA 0.657 55.514 54.840 0.028 0.000 0.824 320 L CB 0.597 42.666 42.059 0.018 0.000 1.202 320 L HN 0.256 nan 8.230 nan 0.000 0.433 321 T N 2.570 117.160 114.554 0.061 0.000 3.226 321 T HA 0.395 4.746 4.350 0.001 0.000 0.378 321 T C -1.953 172.801 174.700 0.090 0.000 1.380 321 T CA -1.529 60.624 62.100 0.088 0.000 1.396 321 T CB 0.921 69.874 68.868 0.142 0.000 1.044 321 T HN 0.337 nan 8.240 nan 0.000 0.586 322 P HA -0.183 nan 4.420 nan 0.000 0.218 322 P C 1.167 178.500 177.300 0.055 0.000 1.154 322 P CA 1.263 64.384 63.100 0.036 0.000 0.872 322 P CB 0.106 31.818 31.700 0.020 0.000 0.790 323 D N -2.696 117.748 120.400 0.073 0.000 2.218 323 D HA -0.157 4.484 4.640 0.001 0.000 0.204 323 D C 0.594 176.989 176.300 0.158 0.000 0.976 323 D CA 0.945 54.990 54.000 0.076 0.000 0.853 323 D CB -0.562 40.272 40.800 0.056 0.000 0.939 323 D HN 0.234 nan 8.370 nan 0.000 0.481 324 Y N 2.378 122.710 120.300 0.054 0.000 2.676 324 Y HA 0.171 4.722 4.550 0.001 0.000 0.338 324 Y C 1.083 177.030 175.900 0.078 0.000 1.057 324 Y CA -1.143 57.032 58.100 0.124 0.000 1.314 324 Y CB -0.240 38.309 38.460 0.148 0.000 1.164 324 Y HN -0.248 nan 8.280 nan 0.000 0.509 325 K N 1.548 122.022 120.400 0.124 0.000 2.089 325 K HA -0.190 4.131 4.320 0.001 0.000 0.210 325 K C 1.511 178.039 176.600 -0.121 0.000 1.048 325 K CA 2.291 58.566 56.287 -0.020 0.000 0.926 325 K CB -0.046 32.435 32.500 -0.030 0.000 0.714 325 K HN 0.537 nan 8.250 nan 0.000 0.448 326 T N 0.710 115.129 114.554 -0.225 0.000 2.929 326 T HA -0.113 4.237 4.350 0.001 0.000 0.271 326 T C 1.987 176.476 174.700 -0.352 0.000 1.085 326 T CA 1.466 63.403 62.100 -0.273 0.000 1.125 326 T CB -0.212 68.524 68.868 -0.220 0.000 0.874 326 T HN 0.387 nan 8.240 nan 0.000 0.494 327 S N 1.051 116.458 115.700 -0.488 0.000 2.481 327 S HA 0.053 4.523 4.470 0.001 0.000 0.231 327 S C 1.980 176.504 174.600 -0.128 0.000 0.996 327 S CA 0.179 58.204 58.200 -0.292 0.000 0.942 327 S CB -0.691 62.373 63.200 -0.228 0.000 0.768 327 S HN 0.514 nan 8.310 nan 0.000 0.520 328 I N 1.980 122.487 120.570 -0.105 0.000 2.179 328 I HA -0.131 4.040 4.170 0.001 0.000 0.242 328 I C 2.932 179.021 176.117 -0.047 0.000 1.088 328 I CA 1.494 62.761 61.300 -0.055 0.000 1.357 328 I CB -0.492 37.482 38.000 -0.043 0.000 1.051 328 I HN 0.472 nan 8.210 nan 0.000 0.409 329 A N 0.188 122.975 122.820 -0.056 0.000 2.178 329 A HA 0.075 4.396 4.320 0.001 0.000 0.211 329 A C 1.793 179.354 177.584 -0.039 0.000 1.157 329 A CA 0.343 52.356 52.037 -0.040 0.000 0.780 329 A CB -0.153 18.825 19.000 -0.036 0.000 0.828 329 A HN 0.321 nan 8.150 nan 0.000 0.476 330 R N 0.704 121.170 120.500 -0.057 0.000 2.696 330 R HA 0.182 4.523 4.340 0.001 0.000 0.355 330 R C -0.649 175.632 176.300 -0.033 0.000 1.138 330 R CA 0.365 56.438 56.100 -0.045 0.000 1.059 330 R CB 0.292 30.558 30.300 -0.057 0.000 1.380 330 R HN 0.452 nan 8.270 nan 0.000 0.578 331 S N 0.433 116.118 115.700 -0.025 0.000 2.561 331 S HA 0.490 4.960 4.470 0.001 0.000 0.303 331 S C -2.388 172.210 174.600 -0.003 0.000 1.110 331 S CA -1.623 56.572 58.200 -0.010 0.000 1.034 331 S CB 2.013 65.209 63.200 -0.008 0.000 1.010 331 S HN -0.012 nan 8.310 nan 0.000 0.482 332 P HA 0.250 nan 4.420 nan 0.000 0.267 332 P C 0.240 177.544 177.300 0.007 0.000 1.209 332 P CA -0.444 62.659 63.100 0.005 0.000 0.763 332 P CB 0.726 32.431 31.700 0.008 0.000 0.816 333 R N 0.974 121.477 120.500 0.005 0.000 2.119 333 R HA 0.050 4.391 4.340 0.001 0.000 0.222 333 R C 1.006 177.311 176.300 0.008 0.000 1.088 333 R CA 0.809 56.913 56.100 0.006 0.000 0.984 333 R CB -0.026 30.276 30.300 0.004 0.000 0.884 333 R HN 0.607 nan 8.270 nan 0.000 0.447 334 Q N 0.251 120.056 119.800 0.008 0.000 2.306 334 Q HA 0.377 4.718 4.340 0.001 0.000 0.241 334 Q C -0.308 175.699 176.000 0.012 0.000 0.948 334 Q CA -0.262 55.547 55.803 0.010 0.000 0.886 334 Q CB 1.217 29.960 28.738 0.009 0.000 1.227 334 Q HN 0.083 nan 8.270 nan 0.000 0.457 335 A N 2.151 124.979 122.820 0.014 0.000 2.425 335 A HA 0.306 4.626 4.320 0.001 0.000 0.242 335 A C 0.086 177.680 177.584 0.016 0.000 1.077 335 A CA -0.379 51.668 52.037 0.016 0.000 0.781 335 A CB 0.125 19.135 19.000 0.017 0.000 1.020 335 A HN 0.671 nan 8.150 nan 0.000 0.494 336 L N 1.514 122.748 121.223 0.018 0.000 2.426 336 L HA 0.228 4.569 4.340 0.001 0.000 0.271 336 L C -0.296 176.584 176.870 0.018 0.000 1.169 336 L CA -0.485 54.365 54.840 0.017 0.000 0.836 336 L CB 0.769 42.839 42.059 0.018 0.000 1.112 336 L HN 0.396 nan 8.230 nan 0.000 0.465 337 V N 2.210 122.133 119.914 0.016 0.000 2.364 337 V HA 0.133 4.254 4.120 0.001 0.000 0.272 337 V C 0.407 176.512 176.094 0.019 0.000 1.036 337 V CA -0.339 61.971 62.300 0.017 0.000 0.880 337 V CB 1.284 33.117 31.823 0.015 0.000 0.991 337 V HN 0.783 nan 8.190 nan 0.000 0.460 338 S N 6.585 122.298 115.700 0.022 0.000 2.528 338 S HA 0.584 5.055 4.470 0.001 0.000 0.277 338 S C -0.113 174.502 174.600 0.025 0.000 1.297 338 S CA -0.246 57.969 58.200 0.025 0.000 1.052 338 S CB 0.171 63.388 63.200 0.028 0.000 0.917 338 S HN 0.665 nan 8.310 nan 0.000 0.492 339 I N 1.079 121.666 120.570 0.028 0.000 2.647 339 I HA 0.660 4.831 4.170 0.001 0.000 0.295 339 I C -2.440 173.698 176.117 0.035 0.000 1.078 339 I CA -2.512 58.805 61.300 0.028 0.000 1.048 339 I CB 1.543 39.558 38.000 0.025 0.000 1.239 339 I HN 0.341 nan 8.210 nan 0.000 0.421 340 P HA 0.205 nan 4.420 nan 0.000 0.274 340 P C -1.097 176.232 177.300 0.048 0.000 1.237 340 P CA -0.269 62.857 63.100 0.043 0.000 0.793 340 P CB 0.769 32.493 31.700 0.039 0.000 0.977 341 Q N 0.499 120.336 119.800 0.060 0.000 2.332 341 Q HA 0.336 4.677 4.340 0.001 0.000 0.263 341 Q C 0.528 176.565 176.000 0.063 0.000 0.979 341 Q CA 0.010 55.858 55.803 0.075 0.000 0.885 341 Q CB 0.718 29.523 28.738 0.112 0.000 1.218 341 Q HN 0.625 nan 8.270 nan 0.000 0.405 342 S N 1.203 116.939 115.700 0.060 0.000 2.851 342 S HA 0.390 4.860 4.470 0.001 0.000 0.317 342 S C 0.674 175.307 174.600 0.055 0.000 1.144 342 S CA -0.894 57.334 58.200 0.048 0.000 0.862 342 S CB 0.344 63.565 63.200 0.035 0.000 1.259 342 S HN 0.732 nan 8.310 nan 0.000 0.564 343 I N 1.217 121.811 120.570 0.042 0.000 2.454 343 I HA -0.142 4.028 4.170 0.001 0.000 0.254 343 I C 1.979 178.118 176.117 0.037 0.000 1.156 343 I CA 1.341 62.665 61.300 0.041 0.000 1.433 343 I CB -0.302 37.714 38.000 0.027 0.000 1.082 343 I HN 0.710 nan 8.210 nan 0.000 0.432 344 S N 0.476 116.193 115.700 0.029 0.000 2.383 344 S HA -0.163 4.307 4.470 0.001 0.000 0.227 344 S C 1.680 176.291 174.600 0.018 0.000 1.026 344 S CA 1.432 59.644 58.200 0.020 0.000 0.981 344 S CB -0.112 63.098 63.200 0.017 0.000 0.818 344 S HN 0.497 nan 8.310 nan 0.000 0.472 345 E N 0.476 120.695 120.200 0.032 0.000 2.166 345 E HA 0.008 4.358 4.350 0.001 0.000 0.192 345 E C 2.239 178.859 176.600 0.033 0.000 0.967 345 E CA 1.197 57.612 56.400 0.025 0.000 0.840 345 E CB -0.370 29.356 29.700 0.043 0.000 0.795 345 E HN 0.604 nan 8.360 nan 0.000 0.470 346 T N -1.445 113.179 114.554 0.117 0.000 3.148 346 T HA 0.031 4.382 4.350 0.001 0.000 0.253 346 T C 0.864 175.687 174.700 0.206 0.000 1.134 346 T CA 0.493 62.753 62.100 0.266 0.000 1.051 346 T CB -0.549 68.499 68.868 0.301 0.000 0.959 346 T HN 0.149 nan 8.240 nan 0.000 0.525 347 T N -1.902 112.698 114.554 0.076 0.000 2.942 347 T HA 0.786 5.137 4.350 0.001 0.000 0.289 347 T C -0.048 174.647 174.700 -0.008 0.000 1.044 347 T CA -0.476 61.651 62.100 0.045 0.000 1.023 347 T CB 2.008 70.894 68.868 0.030 0.000 1.123 347 T HN 0.502 nan 8.240 nan 0.000 0.512 348 G N 0.608 109.397 108.800 -0.018 0.000 2.576 348 G HA2 0.649 4.610 3.960 0.001 0.000 0.290 348 G HA3 0.649 4.610 3.960 0.001 0.000 0.290 348 G C -3.114 171.736 174.900 -0.083 0.000 1.442 348 G CA -1.163 43.912 45.100 -0.043 0.000 0.792 348 G HN 0.795 nan 8.290 nan 0.000 0.491 349 P HA 0.235 nan 4.420 nan 0.000 0.271 349 P C -1.100 175.947 177.300 -0.422 0.000 1.218 349 P CA -0.368 62.505 63.100 -0.378 0.000 0.780 349 P CB 1.240 32.567 31.700 -0.623 0.000 0.901 350 N N 1.685 120.125 118.700 -0.434 0.000 2.407 350 N HA 0.217 4.957 4.740 0.001 0.000 0.277 350 N C -0.806 174.506 175.510 -0.330 0.000 0.995 350 N CA -0.597 52.312 53.050 -0.235 0.000 0.903 350 N CB 0.291 38.717 38.487 -0.102 0.000 1.218 350 N HN 0.209 nan 8.380 nan 0.000 0.487 351 F N 1.289 121.279 119.950 0.067 0.000 2.668 351 F HA 0.224 4.752 4.527 0.001 0.000 0.297 351 F C 1.938 177.811 175.800 0.123 0.000 1.124 351 F CA -0.292 57.766 58.000 0.097 0.000 1.353 351 F CB 0.408 39.510 39.000 0.169 0.000 0.992 351 F HN 0.413 nan 8.300 nan 0.000 0.524 352 S N -0.761 115.014 115.700 0.125 0.000 2.400 352 S HA -0.230 4.241 4.470 0.001 0.000 0.232 352 S C 1.257 175.807 174.600 -0.082 0.000 1.025 352 S CA 1.458 59.650 58.200 -0.014 0.000 0.993 352 S CB -0.440 62.600 63.200 -0.268 0.000 0.808 352 S HN 0.569 nan 8.310 nan 0.000 0.478 353 H N -0.513 118.624 119.070 0.113 0.000 2.517 353 H HA 0.343 4.900 4.556 0.001 0.000 0.282 353 H C -0.099 175.214 175.328 -0.025 0.000 1.023 353 H CA -0.543 55.534 56.048 0.048 0.000 1.169 353 H CB 0.129 29.904 29.762 0.021 0.000 1.454 353 H HN 0.142 nan 8.280 nan 0.000 0.556 354 L N 1.497 122.705 121.223 -0.025 0.000 2.367 354 L HA 0.256 4.597 4.340 0.001 0.000 0.275 354 L C 0.927 177.469 176.870 -0.547 0.000 1.129 354 L CA -0.124 54.536 54.840 -0.300 0.000 0.839 354 L CB 0.700 42.491 42.059 -0.446 0.000 1.133 354 L HN 0.162 nan 8.230 nan 0.000 0.453 355 G N 5.274 113.870 108.800 -0.341 0.000 2.605 355 G HA2 0.198 4.159 3.960 0.001 0.000 0.301 355 G HA3 0.198 4.159 3.960 0.001 0.000 0.301 355 G C -0.456 174.294 174.900 -0.250 0.000 0.881 355 G CA -0.374 44.597 45.100 -0.214 0.000 1.553 355 G HN 0.438 nan 8.290 nan 0.000 0.483 356 F N 1.725 121.704 119.950 0.048 0.000 2.456 356 F HA 0.407 4.935 4.527 0.002 0.000 0.358 356 F C 1.364 177.187 175.800 0.039 0.000 1.095 356 F CA -0.326 57.703 58.000 0.047 0.000 1.216 356 F CB 1.084 40.114 39.000 0.050 0.000 1.125 356 F HN 0.443 nan 8.300 nan 0.000 0.549 357 G N 1.197 110.124 108.800 0.211 0.000 2.606 357 G HA2 0.373 4.334 3.960 0.001 0.000 0.252 357 G HA3 0.373 4.334 3.960 0.001 0.000 0.252 357 G C 0.819 175.781 174.900 0.103 0.000 1.206 357 G CA -0.164 45.002 45.100 0.110 0.000 0.861 357 G HN 0.900 nan 8.290 nan 0.000 0.561 358 A N 0.080 122.871 122.820 -0.048 0.000 1.933 358 A HA -0.073 4.248 4.320 0.001 0.000 0.218 358 A C 1.597 179.107 177.584 -0.123 0.000 1.175 358 A CA 1.378 53.321 52.037 -0.156 0.000 0.628 358 A CB -0.355 18.398 19.000 -0.412 0.000 0.814 358 A HN 0.649 nan 8.150 nan 0.000 0.444 359 H N -0.853 118.279 119.070 0.104 0.000 2.487 359 H HA 0.160 4.717 4.556 0.001 0.000 0.290 359 H C 0.218 175.545 175.328 -0.001 0.000 1.081 359 H CA -0.115 55.920 56.048 -0.021 0.000 1.116 359 H CB 0.010 29.765 29.762 -0.012 0.000 1.560 359 H HN 0.398 nan 8.280 nan 0.000 0.548 360 D N 0.385 120.917 120.400 0.220 0.000 2.218 360 D HA -0.125 4.516 4.640 0.001 0.000 0.204 360 D C 1.824 178.304 176.300 0.300 0.000 0.976 360 D CA 1.182 55.334 54.000 0.253 0.000 0.853 360 D CB 0.039 41.027 40.800 0.313 0.000 0.939 360 D HN 0.756 nan 8.370 nan 0.000 0.481 361 H N -2.558 116.650 119.070 0.230 0.000 2.592 361 H HA 0.223 4.780 4.556 0.001 0.000 0.265 361 H C 0.022 175.565 175.328 0.358 0.000 0.955 361 H CA -0.198 56.037 56.048 0.311 0.000 1.175 361 H CB 0.304 30.085 29.762 0.033 0.000 1.433 361 H HN -0.198 nan 8.280 nan 0.000 0.537 362 D N 1.248 121.511 120.400 -0.228 0.000 2.485 362 D HA 0.087 4.728 4.640 0.001 0.000 0.229 362 D C 0.217 176.545 176.300 0.047 0.000 1.101 362 D CA -0.455 53.478 54.000 -0.113 0.000 0.906 362 D CB 0.934 41.581 40.800 -0.255 0.000 1.019 362 D HN 0.233 nan 8.370 nan 0.000 0.516 363 L N 3.381 124.686 121.223 0.136 0.000 2.610 363 L HA 0.010 4.351 4.340 0.001 0.000 0.232 363 L C 1.884 178.901 176.870 0.244 0.000 1.149 363 L CA 0.400 55.331 54.840 0.151 0.000 0.872 363 L CB -0.176 42.000 42.059 0.194 0.000 0.992 363 L HN 0.380 nan 8.230 nan 0.000 0.447 364 L N -1.500 119.826 121.223 0.171 0.000 2.477 364 L HA 0.086 4.427 4.340 0.001 0.000 0.220 364 L C 1.653 178.569 176.870 0.077 0.000 1.106 364 L CA 1.355 56.283 54.840 0.147 0.000 0.851 364 L CB 0.030 42.142 42.059 0.088 0.000 0.994 364 L HN 0.202 nan 8.230 nan 0.000 0.462 365 L N -1.283 119.946 121.223 0.011 0.000 2.840 365 L HA 0.159 4.500 4.340 0.001 0.000 0.249 365 L C 1.211 178.079 176.870 -0.002 0.000 1.119 365 L CA 0.088 54.879 54.840 -0.083 0.000 0.930 365 L CB -0.088 41.741 42.059 -0.382 0.000 1.295 365 L HN 0.263 nan 8.230 nan 0.000 0.534 366 N N -0.267 118.481 118.700 0.080 0.000 2.515 366 N HA -0.143 4.597 4.740 0.001 0.000 0.191 366 N C 0.970 176.583 175.510 0.171 0.000 1.182 366 N CA 0.722 53.852 53.050 0.133 0.000 0.879 366 N CB -0.083 38.485 38.487 0.135 0.000 0.984 366 N HN 0.274 nan 8.380 nan 0.000 0.453 367 F N 0.493 120.434 119.950 -0.015 0.000 2.819 367 F HA 0.356 4.883 4.527 0.002 0.000 0.325 367 F C 0.255 176.056 175.800 0.001 0.000 1.041 367 F CA -0.800 57.185 58.000 -0.024 0.000 1.184 367 F CB -0.041 38.924 39.000 -0.059 0.000 1.019 367 F HN -0.021 nan 8.300 nan 0.000 0.590 368 N N 2.561 121.298 118.700 0.062 0.000 1.552 368 N HA -0.243 4.498 4.740 0.001 0.000 0.350 368 N C -0.384 175.083 175.510 -0.072 0.000 1.219 368 N CA 0.416 53.471 53.050 0.009 0.000 0.832 368 N CB -0.185 38.301 38.487 -0.002 0.000 1.073 368 N HN 0.358 nan 8.380 nan 0.000 0.518 369 N N 2.408 121.085 118.700 -0.038 0.000 2.458 369 N HA 0.134 4.875 4.740 0.001 0.000 0.274 369 N C 0.668 176.170 175.510 -0.012 0.000 1.242 369 N CA 0.562 53.575 53.050 -0.062 0.000 0.904 369 N CB 0.669 39.118 38.487 -0.065 0.000 1.206 369 N HN 0.779 nan 8.380 nan 0.000 0.510 370 G N -0.350 108.447 108.800 -0.005 0.000 2.140 370 G HA2 -0.116 3.845 3.960 0.001 0.000 0.211 370 G HA3 -0.116 3.845 3.960 0.001 0.000 0.211 370 G C 0.230 175.140 174.900 0.017 0.000 1.013 370 G CA -0.210 44.892 45.100 0.004 0.000 0.705 370 G HN 0.704 nan 8.290 nan 0.000 0.508 371 G N -1.710 107.108 108.800 0.029 0.000 2.430 371 G HA2 0.644 4.605 3.960 0.001 0.000 0.300 371 G HA3 0.644 4.605 3.960 0.001 0.000 0.300 371 G C -1.793 173.138 174.900 0.051 0.000 1.330 371 G CA -0.539 44.583 45.100 0.036 0.000 0.813 371 G HN 0.883 nan 8.290 nan 0.000 0.487 372 L N 1.075 122.326 121.223 0.047 0.000 2.331 372 L HA 0.680 5.021 4.340 0.001 0.000 0.275 372 L C -2.016 174.891 176.870 0.062 0.000 1.022 372 L CA -1.923 52.949 54.840 0.053 0.000 0.812 372 L CB 1.588 43.664 42.059 0.029 0.000 1.257 372 L HN 0.283 nan 8.230 nan 0.000 0.435 373 P HA 0.219 nan 4.420 nan 0.000 0.272 373 P C -0.874 176.407 177.300 -0.031 0.000 1.230 373 P CA -0.246 62.881 63.100 0.045 0.000 0.788 373 P CB 0.463 32.192 31.700 0.049 0.000 0.949 374 I N 1.581 122.112 120.570 -0.064 0.000 2.331 374 I HA 0.618 4.789 4.170 0.001 0.000 0.292 374 I C 1.010 177.042 176.117 -0.142 0.000 0.998 374 I CA 0.432 61.687 61.300 -0.075 0.000 1.267 374 I CB 0.025 37.994 38.000 -0.052 0.000 1.386 374 I HN 0.603 nan 8.210 nan 0.000 0.476 375 G N 5.776 114.502 108.800 -0.123 0.000 2.361 375 G HA2 0.037 3.998 3.960 0.001 0.000 0.305 375 G HA3 0.037 3.998 3.960 0.001 0.000 0.305 375 G C -1.337 173.494 174.900 -0.115 0.000 1.367 375 G CA -0.986 44.022 45.100 -0.152 0.000 0.951 375 G HN 0.528 nan 8.290 nan 0.000 0.615 376 E N 0.826 120.955 120.200 -0.117 0.000 2.220 376 E HA 0.294 4.645 4.350 0.001 0.000 0.272 376 E C 0.289 176.859 176.600 -0.050 0.000 1.099 376 E CA -0.130 56.227 56.400 -0.073 0.000 0.907 376 E CB 0.749 30.402 29.700 -0.078 0.000 1.022 376 E HN 0.375 nan 8.360 nan 0.000 0.428 377 R N 3.522 124.013 120.500 -0.014 0.000 2.421 377 R HA 0.245 4.586 4.340 0.001 0.000 0.305 377 R C 0.238 176.580 176.300 0.070 0.000 1.039 377 R CA 0.197 56.310 56.100 0.022 0.000 1.003 377 R CB -0.188 30.128 30.300 0.026 0.000 0.959 377 R HN 0.538 nan 8.270 nan 0.000 0.427 378 I N -0.984 119.654 120.570 0.113 0.000 2.969 378 I HA 0.530 4.701 4.170 0.001 0.000 0.307 378 I C -0.800 175.452 176.117 0.225 0.000 1.149 378 I CA -1.397 60.020 61.300 0.195 0.000 1.008 378 I CB 1.954 40.135 38.000 0.303 0.000 1.232 378 I HN 0.224 nan 8.210 nan 0.000 0.435 379 I N 4.342 125.057 120.570 0.241 0.000 2.354 379 I HA 0.422 4.592 4.170 0.001 0.000 0.292 379 I C -0.223 176.087 176.117 0.323 0.000 0.989 379 I CA -0.897 60.549 61.300 0.244 0.000 1.188 379 I CB 1.610 39.705 38.000 0.159 0.000 1.342 379 I HN 0.349 nan 8.210 nan 0.000 0.457 380 V N 5.986 126.139 119.914 0.397 0.000 2.334 380 V HA 0.779 4.900 4.120 0.001 0.000 0.281 380 V C 0.350 176.679 176.094 0.393 0.000 1.016 380 V CA -0.362 62.221 62.300 0.472 0.000 0.832 380 V CB 1.204 33.386 31.823 0.598 0.000 0.999 380 V HN 0.932 nan 8.190 nan 0.000 0.439 381 A N 3.737 126.653 122.820 0.159 0.000 2.485 381 A HA 1.095 5.416 4.320 0.001 0.000 0.292 381 A C 0.048 177.427 177.584 -0.342 0.000 1.147 381 A CA -0.147 51.759 52.037 -0.218 0.000 0.750 381 A CB 2.201 21.139 19.000 -0.104 0.000 1.331 381 A HN 1.501 nan 8.150 nan 0.000 0.419 382 G N -0.621 107.813 108.800 -0.611 0.000 2.327 382 G HA2 0.489 4.450 3.960 0.001 0.000 0.291 382 G HA3 0.489 4.450 3.960 0.001 0.000 0.291 382 G C -1.558 173.230 174.900 -0.187 0.000 1.290 382 G CA -0.701 44.244 45.100 -0.257 0.000 0.857 382 G HN 0.774 nan 8.290 nan 0.000 0.520 383 R N -0.906 119.533 120.500 -0.102 0.000 2.740 383 R HA 0.705 5.046 4.340 0.001 0.000 0.282 383 R C -1.187 175.075 176.300 -0.063 0.000 0.969 383 R CA -0.654 55.292 56.100 -0.257 0.000 0.918 383 R CB 2.243 32.192 30.300 -0.585 0.000 1.175 383 R HN 0.413 nan 8.270 nan 0.000 0.464 384 V N 4.994 124.882 119.914 -0.044 0.000 2.357 384 V HA 0.383 4.504 4.120 0.001 0.000 0.284 384 V C -0.104 175.958 176.094 -0.053 0.000 1.018 384 V CA -0.584 61.705 62.300 -0.018 0.000 0.841 384 V CB 1.186 33.032 31.823 0.039 0.000 0.991 384 V HN 0.581 nan 8.190 nan 0.000 0.437 385 V N 1.371 121.253 119.914 -0.054 0.000 3.074 385 V HA 0.842 4.963 4.120 0.001 0.000 0.314 385 V C -0.555 175.538 176.094 -0.002 0.000 1.117 385 V CA -0.855 61.425 62.300 -0.034 0.000 1.014 385 V CB 2.239 34.030 31.823 -0.053 0.000 1.057 385 V HN 0.755 nan 8.190 nan 0.000 0.438 386 D N 0.717 121.137 120.400 0.033 0.000 2.506 386 D HA 0.243 4.883 4.640 0.001 0.000 0.272 386 D C 0.739 177.038 176.300 -0.003 0.000 1.214 386 D CA -0.475 53.557 54.000 0.054 0.000 1.067 386 D CB 0.883 41.765 40.800 0.136 0.000 1.117 386 D HN 0.617 nan 8.370 nan 0.000 0.578 387 Q N -1.441 118.315 119.800 -0.072 0.000 2.437 387 Q HA -0.112 4.229 4.340 0.001 0.000 0.210 387 Q C 0.888 176.725 176.000 -0.273 0.000 0.972 387 Q CA 0.993 56.670 55.803 -0.211 0.000 0.903 387 Q CB -0.267 28.282 28.738 -0.315 0.000 0.967 387 Q HN 0.527 nan 8.270 nan 0.000 0.486 388 Y N -1.083 119.205 120.300 -0.021 0.000 2.466 388 Y HA 0.153 4.704 4.550 0.002 0.000 0.272 388 Y C 1.582 177.467 175.900 -0.025 0.000 1.169 388 Y CA 0.227 58.312 58.100 -0.025 0.000 1.285 388 Y CB 0.839 39.283 38.460 -0.026 0.000 1.078 388 Y HN 0.204 nan 8.280 nan 0.000 0.523 389 G N 0.711 109.560 108.800 0.082 0.000 2.176 389 G HA2 -0.322 3.638 3.960 0.001 0.000 0.253 389 G HA3 -0.322 3.638 3.960 0.001 0.000 0.253 389 G C 0.303 175.226 174.900 0.037 0.000 0.979 389 G CA 0.003 45.126 45.100 0.038 0.000 0.641 389 G HN 0.312 nan 8.290 nan 0.000 0.530 390 K N 1.357 121.799 120.400 0.070 0.000 2.339 390 K HA 0.432 4.753 4.320 0.001 0.000 0.286 390 K C -2.277 174.337 176.600 0.023 0.000 1.050 390 K CA -1.773 54.541 56.287 0.045 0.000 0.956 390 K CB 0.816 33.352 32.500 0.061 0.000 0.990 390 K HN 0.029 nan 8.250 nan 0.000 0.475 391 P HA -0.049 nan 4.420 nan 0.000 0.268 391 P C -1.087 176.215 177.300 0.004 0.000 1.205 391 P CA -0.276 62.807 63.100 -0.028 0.000 0.771 391 P CB 0.668 32.345 31.700 -0.038 0.000 0.858 392 V N 5.649 125.566 119.914 0.004 0.000 2.277 392 V HA 0.259 4.380 4.120 0.001 0.000 0.269 392 V C -1.764 174.350 176.094 0.034 0.000 1.036 392 V CA -1.658 60.663 62.300 0.036 0.000 0.821 392 V CB 0.682 32.535 31.823 0.051 0.000 1.052 392 V HN 0.576 nan 8.190 nan 0.000 0.462 393 P HA 0.271 nan 4.420 nan 0.000 0.279 393 P C -0.092 177.237 177.300 0.048 0.000 1.252 393 P CA -0.356 62.766 63.100 0.037 0.000 0.811 393 P CB 0.498 32.216 31.700 0.031 0.000 1.035 394 N N -2.574 116.153 118.700 0.045 0.000 2.716 394 N HA -0.166 4.575 4.740 0.001 0.000 0.250 394 N C -0.207 175.363 175.510 0.100 0.000 1.033 394 N CA 1.010 54.093 53.050 0.056 0.000 0.727 394 N CB -1.731 36.780 38.487 0.040 0.000 0.950 394 N HN 0.469 nan 8.380 nan 0.000 0.541 395 T N 0.014 114.628 114.554 0.099 0.000 2.929 395 T HA 0.545 4.896 4.350 0.001 0.000 0.284 395 T C -0.433 174.348 174.700 0.134 0.000 1.014 395 T CA -0.780 61.404 62.100 0.141 0.000 1.051 395 T CB 0.922 69.856 68.868 0.111 0.000 1.028 395 T HN 0.213 nan 8.240 nan 0.000 0.485 396 L N 5.756 127.092 121.223 0.187 0.000 2.281 396 L HA 0.557 4.897 4.340 0.001 0.000 0.285 396 L C -0.944 175.953 176.870 0.044 0.000 1.074 396 L CA 0.042 54.932 54.840 0.083 0.000 0.817 396 L CB 0.583 42.590 42.059 -0.087 0.000 1.168 396 L HN 0.378 nan 8.230 nan 0.000 0.434 397 V N 5.514 125.447 119.914 0.032 0.000 2.384 397 V HA 0.488 4.609 4.120 0.001 0.000 0.287 397 V C -0.186 175.968 176.094 0.101 0.000 1.020 397 V CA -0.653 61.673 62.300 0.042 0.000 0.850 397 V CB 1.415 33.214 31.823 -0.040 0.000 0.987 397 V HN 0.767 nan 8.190 nan 0.000 0.436 398 E N 4.717 124.925 120.200 0.013 0.000 2.256 398 E HA 0.821 5.172 4.350 0.001 0.000 0.267 398 E C -0.828 175.639 176.600 -0.221 0.000 0.892 398 E CA -0.851 55.543 56.400 -0.010 0.000 0.775 398 E CB 2.472 32.200 29.700 0.047 0.000 1.207 398 E HN 0.735 nan 8.360 nan 0.000 0.420 399 M N 0.431 119.848 119.600 -0.305 0.000 2.531 399 M HA 0.726 5.207 4.480 0.001 0.000 0.286 399 M C -1.963 174.326 176.300 -0.020 0.000 1.232 399 M CA -0.696 54.319 55.300 -0.475 0.000 0.877 399 M CB 1.258 33.095 32.600 -1.272 0.000 1.726 399 M HN 0.551 nan 8.290 nan 0.000 0.463 400 W N 0.957 122.108 121.300 -0.247 0.000 3.217 400 W HA 0.844 5.505 4.660 0.002 0.000 0.323 400 W C -1.812 174.703 176.519 -0.008 0.000 1.216 400 W CA -0.495 56.767 57.345 -0.139 0.000 1.194 400 W CB 0.933 30.315 29.460 -0.130 0.000 1.397 400 W HN 1.157 nan 8.180 nan 0.000 0.537 401 Q N 1.903 121.776 119.800 0.121 0.000 2.630 401 Q HA 0.811 5.152 4.340 0.001 0.000 0.295 401 Q C -1.239 174.855 176.000 0.157 0.000 0.944 401 Q CA -1.252 54.601 55.803 0.083 0.000 0.766 401 Q CB 1.675 30.452 28.738 0.065 0.000 1.471 401 Q HN 0.863 nan 8.270 nan 0.000 0.416 402 A N 1.076 123.972 122.820 0.126 0.000 2.246 402 A HA 0.560 4.881 4.320 0.001 0.000 0.291 402 A C -0.134 177.582 177.584 0.220 0.000 1.103 402 A CA -0.083 52.040 52.037 0.143 0.000 0.844 402 A CB 0.028 19.094 19.000 0.109 0.000 1.136 402 A HN 0.858 nan 8.150 nan 0.000 0.500 403 N N -0.654 118.146 118.700 0.166 0.000 2.381 403 N HA 0.354 5.094 4.740 0.001 0.000 0.289 403 N C 0.865 176.307 175.510 -0.115 0.000 1.288 403 N CA 0.284 53.329 53.050 -0.008 0.000 0.960 403 N CB -0.159 38.358 38.487 0.050 0.000 1.116 403 N HN 0.615 nan 8.380 nan 0.000 0.557 404 A N -1.949 120.749 122.820 -0.204 0.000 2.178 404 A HA 0.117 4.438 4.320 0.001 0.000 0.218 404 A C 1.629 179.188 177.584 -0.041 0.000 1.157 404 A CA 1.390 53.337 52.037 -0.151 0.000 0.689 404 A CB -1.305 17.594 19.000 -0.169 0.000 0.787 404 A HN 0.817 nan 8.150 nan 0.000 0.465 405 G N -2.723 106.087 108.800 0.017 0.000 3.192 405 G HA2 0.406 4.366 3.960 0.001 0.000 0.239 405 G HA3 0.406 4.366 3.960 0.001 0.000 0.239 405 G C 0.992 176.050 174.900 0.264 0.000 1.084 405 G CA 0.436 45.598 45.100 0.104 0.000 0.784 405 G HN 1.507 nan 8.290 nan 0.000 0.540 406 G N -0.183 108.761 108.800 0.240 0.000 2.157 406 G HA2 -0.251 3.710 3.960 0.001 0.000 0.239 406 G HA3 -0.251 3.710 3.960 0.001 0.000 0.239 406 G C 0.382 175.442 174.900 0.266 0.000 0.982 406 G CA 0.183 45.497 45.100 0.357 0.000 0.650 406 G HN 0.656 nan 8.290 nan 0.000 0.527 407 R N 0.315 120.931 120.500 0.193 0.000 2.221 407 R HA 0.632 4.973 4.340 0.001 0.000 0.327 407 R C 0.239 176.561 176.300 0.036 0.000 1.033 407 R CA -0.151 56.017 56.100 0.114 0.000 0.887 407 R CB 0.272 30.618 30.300 0.078 0.000 1.057 407 R HN 0.323 nan 8.270 nan 0.000 0.455 408 C N 4.485 123.761 119.300 -0.040 0.000 2.365 408 C HA 0.448 4.909 4.460 0.001 0.000 0.351 408 C C 0.590 175.583 174.990 0.005 0.000 1.240 408 C CA -0.750 58.251 59.018 -0.029 0.000 2.062 408 C CB 0.327 28.009 27.740 -0.098 0.000 2.387 408 C HN 0.924 nan 8.230 nan 0.000 0.537 409 R N 3.671 124.164 120.500 -0.012 0.000 3.710 409 R HA 0.196 4.536 4.340 0.001 0.000 0.201 409 R C -0.337 175.971 176.300 0.014 0.000 1.641 409 R CA 0.251 56.327 56.100 -0.040 0.000 1.390 409 R CB -0.697 29.506 30.300 -0.163 0.000 1.341 409 R HN 0.826 nan 8.270 nan 0.000 0.728 410 H N 0.768 119.805 119.070 -0.055 0.000 2.996 410 H HA 0.160 4.717 4.556 0.001 0.000 0.368 410 H C -0.136 175.174 175.328 -0.029 0.000 1.185 410 H CA -0.676 55.344 56.048 -0.046 0.000 1.160 410 H CB 1.841 31.571 29.762 -0.052 0.000 1.820 410 H HN 0.094 nan 8.280 nan 0.000 0.547 411 K N 1.459 121.869 120.400 0.016 0.000 2.283 411 K HA 0.022 4.343 4.320 0.001 0.000 0.202 411 K C 1.320 178.031 176.600 0.184 0.000 1.048 411 K CA 1.006 57.336 56.287 0.072 0.000 0.948 411 K CB 0.063 32.540 32.500 -0.039 0.000 0.742 411 K HN 0.529 nan 8.250 nan 0.000 0.458 412 N N 0.257 119.192 118.700 0.391 0.000 2.422 412 N HA -0.075 4.666 4.740 0.001 0.000 0.181 412 N C -0.362 175.185 175.510 0.061 0.000 1.080 412 N CA -0.023 53.119 53.050 0.153 0.000 0.893 412 N CB 0.250 38.768 38.487 0.051 0.000 0.973 412 N HN 0.063 nan 8.380 nan 0.000 0.456 413 D N 0.842 121.285 120.400 0.072 0.000 2.393 413 D HA 0.126 4.767 4.640 0.001 0.000 0.232 413 D C 0.149 176.485 176.300 0.061 0.000 1.192 413 D CA -0.146 53.869 54.000 0.025 0.000 0.882 413 D CB 0.577 41.369 40.800 -0.012 0.000 1.038 413 D HN -0.179 nan 8.370 nan 0.000 0.499 414 R N 2.518 123.060 120.500 0.071 0.000 2.515 414 R HA 0.121 4.462 4.340 0.001 0.000 0.294 414 R C -0.630 175.746 176.300 0.125 0.000 1.021 414 R CA -0.589 55.558 56.100 0.078 0.000 1.081 414 R CB -0.730 29.606 30.300 0.060 0.000 1.263 414 R HN 0.371 nan 8.270 nan 0.000 0.557 415 Y N 1.548 121.841 120.300 -0.012 0.000 2.526 415 Y HA -0.043 4.508 4.550 0.001 0.000 0.330 415 Y C 1.351 177.261 175.900 0.016 0.000 1.156 415 Y CA -0.716 57.383 58.100 -0.001 0.000 1.419 415 Y CB 0.616 39.068 38.460 -0.014 0.000 1.250 415 Y HN 0.163 nan 8.280 nan 0.000 0.540 416 L N 3.343 124.434 121.223 -0.219 0.000 2.450 416 L HA 0.160 4.501 4.340 0.001 0.000 0.224 416 L C 0.979 177.618 176.870 -0.384 0.000 1.149 416 L CA 0.723 55.410 54.840 -0.255 0.000 0.816 416 L CB -0.864 41.121 42.059 -0.124 0.000 0.932 416 L HN 0.626 nan 8.230 nan 0.000 0.449 417 A N 2.547 124.908 122.820 -0.764 0.000 2.451 417 A HA 0.414 4.735 4.320 0.001 0.000 0.266 417 A C -1.915 175.536 177.584 -0.222 0.000 1.119 417 A CA -1.172 50.579 52.037 -0.477 0.000 0.786 417 A CB -0.576 18.107 19.000 -0.528 0.000 1.061 417 A HN 0.237 nan 8.150 nan 0.000 0.503 418 P HA 0.128 nan 4.420 nan 0.000 0.270 418 P C -0.305 176.981 177.300 -0.024 0.000 1.223 418 P CA -0.069 62.996 63.100 -0.058 0.000 0.785 418 P CB 0.625 32.302 31.700 -0.039 0.000 0.923 419 L N 1.237 122.458 121.223 -0.002 0.000 2.436 419 L HA 0.201 4.542 4.340 0.001 0.000 0.265 419 L C 1.067 177.956 176.870 0.032 0.000 1.168 419 L CA 0.010 54.860 54.840 0.017 0.000 0.815 419 L CB 0.123 42.193 42.059 0.019 0.000 1.109 419 L HN 0.376 nan 8.230 nan 0.000 0.462 420 D N 3.336 123.769 120.400 0.054 0.000 2.373 420 D HA 0.180 4.821 4.640 0.001 0.000 0.227 420 D C -1.606 174.766 176.300 0.120 0.000 1.091 420 D CA -2.020 52.027 54.000 0.078 0.000 0.840 420 D CB 1.686 42.538 40.800 0.086 0.000 1.060 420 D HN 0.208 nan 8.370 nan 0.000 0.502 421 P HA -0.110 nan 4.420 nan 0.000 0.223 421 P C 0.027 177.531 177.300 0.341 0.000 1.144 421 P CA 0.896 64.124 63.100 0.213 0.000 0.783 421 P CB 0.379 32.160 31.700 0.135 0.000 0.771 422 N N -2.203 116.673 118.700 0.293 0.000 2.203 422 N HA 0.157 4.898 4.740 0.001 0.000 0.207 422 N C -0.583 175.179 175.510 0.420 0.000 1.130 422 N CA -0.284 52.978 53.050 0.353 0.000 0.861 422 N CB 0.126 38.735 38.487 0.204 0.000 1.005 422 N HN 0.044 nan 8.380 nan 0.000 0.507 423 F N -0.414 119.566 119.950 0.050 0.000 2.529 423 F HA 0.595 5.123 4.527 0.001 0.000 0.320 423 F C 0.933 176.350 175.800 -0.638 0.000 1.118 423 F CA -0.952 56.957 58.000 -0.153 0.000 0.915 423 F CB 1.588 40.529 39.000 -0.099 0.000 1.161 423 F HN -0.089 nan 8.300 nan 0.000 0.445 424 G N 1.611 109.657 108.800 -1.258 0.000 2.645 424 G HA2 0.372 4.333 3.960 0.001 0.000 0.207 424 G HA3 0.372 4.333 3.960 0.001 0.000 0.207 424 G C 1.006 175.341 174.900 -0.941 0.000 1.145 424 G CA 0.323 44.681 45.100 -1.236 0.000 0.831 424 G HN 1.683 nan 8.290 nan 0.000 0.563 425 G N -1.254 106.787 108.800 -1.265 0.000 2.159 425 G HA2 -0.137 3.823 3.960 0.001 0.000 0.227 425 G HA3 -0.137 3.823 3.960 0.001 0.000 0.227 425 G C -0.000 174.730 174.900 -0.283 0.000 0.986 425 G CA 0.139 44.789 45.100 -0.751 0.000 0.651 425 G HN 0.968 nan 8.290 nan 0.000 0.523 426 V N 0.077 119.837 119.914 -0.257 0.000 2.581 426 V HA 0.941 5.062 4.120 0.001 0.000 0.303 426 V C 0.690 176.742 176.094 -0.070 0.000 1.041 426 V CA 0.030 62.269 62.300 -0.101 0.000 0.907 426 V CB 1.675 33.450 31.823 -0.079 0.000 0.994 426 V HN 1.148 nan 8.190 nan 0.000 0.442 427 G N 3.463 112.228 108.800 -0.057 0.000 2.704 427 G HA2 0.838 4.799 3.960 0.001 0.000 0.293 427 G HA3 0.838 4.799 3.960 0.001 0.000 0.293 427 G C -1.252 173.725 174.900 0.128 0.000 1.421 427 G CA -0.916 44.203 45.100 0.031 0.000 0.870 427 G HN 0.902 nan 8.290 nan 0.000 0.492 431 T N -0.235 114.299 114.554 -0.033 0.000 2.926 431 T HA 0.457 4.808 4.350 0.001 0.000 0.307 431 T C 0.191 174.900 174.700 0.015 0.000 1.059 431 T CA -0.039 62.081 62.100 0.032 0.000 1.122 431 T CB 0.568 69.483 68.868 0.079 0.000 0.972 431 T HN 0.664 nan 8.240 nan 0.000 0.545 432 D N 1.546 121.970 120.400 0.040 0.000 2.425 432 D HA 0.191 4.831 4.640 0.001 0.000 0.274 432 D C 1.403 177.733 176.300 0.050 0.000 1.242 432 D CA -0.718 53.304 54.000 0.036 0.000 1.060 432 D CB -0.331 40.495 40.800 0.045 0.000 1.112 432 D HN 0.389 nan 8.370 nan 0.000 0.561 433 S N -1.149 114.581 115.700 0.050 0.000 2.400 433 S HA -0.127 4.344 4.470 0.001 0.000 0.232 433 S C 0.925 175.559 174.600 0.056 0.000 1.025 433 S CA 1.147 59.375 58.200 0.046 0.000 0.993 433 S CB -0.290 62.934 63.200 0.039 0.000 0.808 433 S HN 0.472 nan 8.310 nan 0.000 0.478 434 D N -0.207 120.252 120.400 0.099 0.000 2.349 434 D HA 0.240 4.881 4.640 0.001 0.000 0.214 434 D C 1.263 177.547 176.300 -0.028 0.000 1.063 434 D CA 0.532 54.592 54.000 0.099 0.000 0.847 434 D CB 0.561 41.513 40.800 0.253 0.000 0.933 434 D HN 0.481 nan 8.370 nan 0.000 0.513 435 G N 1.023 109.819 108.800 -0.006 0.000 2.141 435 G HA2 -0.288 3.673 3.960 0.001 0.000 0.242 435 G HA3 -0.288 3.673 3.960 0.001 0.000 0.242 435 G C -0.054 174.787 174.900 -0.098 0.000 0.982 435 G CA -0.239 44.820 45.100 -0.069 0.000 0.662 435 G HN 0.309 nan 8.290 nan 0.000 0.527 436 Y N 0.135 120.451 120.300 0.027 0.000 2.299 436 Y HA 0.572 5.122 4.550 0.001 0.000 0.326 436 Y C 0.748 176.656 175.900 0.014 0.000 1.164 436 Y CA -0.230 57.865 58.100 -0.008 0.000 1.234 436 Y CB 0.721 39.142 38.460 -0.064 0.000 1.219 436 Y HN 0.417 nan 8.280 nan 0.000 0.497 437 Y N -0.587 119.783 120.300 0.117 0.000 2.602 437 Y HA 0.847 5.398 4.550 0.001 0.000 0.342 437 Y C -0.915 174.959 175.900 -0.043 0.000 1.029 437 Y CA -1.503 56.572 58.100 -0.042 0.000 1.080 437 Y CB 1.746 40.178 38.460 -0.048 0.000 1.284 437 Y HN 0.456 nan 8.280 nan 0.000 0.485 438 S N 1.228 116.808 115.700 -0.199 0.000 2.533 438 S HA 0.773 5.243 4.470 0.001 0.000 0.271 438 S C -1.808 172.661 174.600 -0.219 0.000 1.143 438 S CA -0.732 57.374 58.200 -0.156 0.000 0.891 438 S CB 0.947 64.101 63.200 -0.077 0.000 1.105 438 S HN 0.675 nan 8.310 nan 0.000 0.468 439 F N 0.799 120.935 119.950 0.309 0.000 2.588 439 F HA 0.693 5.221 4.527 0.001 0.000 0.314 439 F C 0.316 176.260 175.800 0.241 0.000 1.069 439 F CA -0.860 57.321 58.000 0.302 0.000 0.931 439 F CB 2.316 41.501 39.000 0.308 0.000 1.260 439 F HN 0.649 nan 8.300 nan 0.000 0.465 440 R N 1.615 122.363 120.500 0.413 0.000 2.451 440 R HA 0.629 4.970 4.340 0.001 0.000 0.307 440 R C -1.210 175.247 176.300 0.261 0.000 0.965 440 R CA -0.051 56.211 56.100 0.270 0.000 0.865 440 R CB 1.909 32.316 30.300 0.177 0.000 1.174 440 R HN 0.867 nan 8.270 nan 0.000 0.455 441 T N 3.063 117.763 114.554 0.243 0.000 2.645 441 T HA 0.529 4.879 4.350 0.001 0.000 0.300 441 T C -1.235 173.538 174.700 0.121 0.000 1.210 441 T CA -0.655 61.590 62.100 0.242 0.000 1.034 441 T CB 0.832 69.866 68.868 0.277 0.000 1.537 441 T HN 0.510 nan 8.240 nan 0.000 0.492 442 I N -0.075 120.492 120.570 -0.004 0.000 2.648 442 I HA 0.691 4.862 4.170 0.001 0.000 0.304 442 I C -0.160 175.855 176.117 -0.170 0.000 1.009 442 I CA -1.086 60.115 61.300 -0.164 0.000 1.114 442 I CB 1.257 39.026 38.000 -0.384 0.000 1.293 442 I HN 0.527 nan 8.210 nan 0.000 0.449 443 K N 5.623 125.897 120.400 -0.210 0.000 2.412 443 K HA 0.312 4.633 4.320 0.001 0.000 0.284 443 K C -2.243 174.164 176.600 -0.323 0.000 1.046 443 K CA -1.411 54.660 56.287 -0.360 0.000 0.999 443 K CB 0.453 32.650 32.500 -0.505 0.000 0.941 443 K HN 0.495 nan 8.250 nan 0.000 0.474 444 P HA 0.071 nan 4.420 nan 0.000 0.272 444 P C -0.324 176.894 177.300 -0.136 0.000 1.223 444 P CA -0.359 62.656 63.100 -0.142 0.000 0.784 444 P CB 1.010 32.673 31.700 -0.061 0.000 0.923 445 G N 1.725 110.509 108.800 -0.028 0.000 2.412 445 G HA2 0.526 4.486 3.960 0.001 0.000 0.318 445 G HA3 0.526 4.486 3.960 0.001 0.000 0.318 445 G C -2.586 172.398 174.900 0.139 0.000 1.146 445 G CA -1.598 43.525 45.100 0.038 0.000 0.882 445 G HN 0.357 nan 8.290 nan 0.000 0.501 446 P HA 0.213 nan 4.420 nan 0.000 0.272 446 P C -1.428 176.105 177.300 0.389 0.000 1.223 446 P CA 0.057 63.288 63.100 0.219 0.000 0.784 446 P CB 0.671 32.507 31.700 0.227 0.000 0.923 447 Y N -0.747 119.670 120.300 0.195 0.000 2.524 447 Y HA 0.707 5.258 4.550 0.002 0.000 0.347 447 Y C -2.978 172.708 175.900 -0.356 0.000 1.005 447 Y CA -3.462 54.568 58.100 -0.117 0.000 1.025 447 Y CB 0.997 39.360 38.460 -0.161 0.000 1.275 447 Y HN 0.187 nan 8.280 nan 0.000 0.460 448 P HA 0.243 nan 4.420 nan 0.000 0.279 448 P C -1.182 176.029 177.300 -0.148 0.000 1.252 448 P CA 0.056 62.583 63.100 -0.954 0.000 0.811 448 P CB 1.509 32.241 31.700 -1.614 0.000 1.035 449 W N 0.398 121.473 121.300 -0.375 0.000 3.118 449 W HA 0.420 5.080 4.660 0.000 0.000 0.328 449 W C -0.941 175.497 176.519 -0.134 0.000 1.239 449 W CA -1.242 56.011 57.345 -0.153 0.000 1.176 449 W CB 0.449 29.899 29.460 -0.016 0.000 1.433 449 W HN 0.216 nan 8.180 nan 0.000 0.562 450 R N 2.669 123.137 120.500 -0.052 0.000 3.710 450 R HA 0.069 4.410 4.340 0.001 0.000 0.201 450 R C 0.020 176.128 176.300 -0.320 0.000 1.641 450 R CA 0.137 56.126 56.100 -0.185 0.000 1.390 450 R CB -0.170 30.092 30.300 -0.063 0.000 1.341 450 R HN 0.512 nan 8.270 nan 0.000 0.728 451 N N 0.344 118.632 118.700 -0.688 0.000 2.683 451 N HA 0.113 4.854 4.740 0.001 0.000 0.220 451 N C 0.651 175.899 175.510 -0.437 0.000 1.163 451 N CA 0.301 52.920 53.050 -0.719 0.000 1.149 451 N CB 0.161 37.751 38.487 -1.495 0.000 1.495 451 N HN 0.316 nan 8.380 nan 0.000 0.550 452 G N -0.442 108.090 108.800 -0.447 0.000 2.580 452 G HA2 0.301 4.262 3.960 0.001 0.000 0.278 452 G HA3 0.301 4.262 3.960 0.001 0.000 0.278 452 G C -1.819 172.948 174.900 -0.222 0.000 1.212 452 G CA -0.765 44.186 45.100 -0.249 0.000 0.939 452 G HN 0.328 nan 8.290 nan 0.000 0.513 453 P HA -0.010 nan 4.420 nan 0.000 0.226 453 P C 0.496 177.754 177.300 -0.068 0.000 1.153 453 P CA 1.008 64.053 63.100 -0.092 0.000 0.777 453 P CB 0.379 32.049 31.700 -0.050 0.000 0.794 454 N N -0.374 118.295 118.700 -0.053 0.000 2.636 454 N HA 0.072 4.813 4.740 0.001 0.000 0.287 454 N C -1.443 174.123 175.510 0.093 0.000 1.817 454 N CA -0.163 52.921 53.050 0.057 0.000 0.842 454 N CB -0.206 38.364 38.487 0.137 0.000 1.353 454 N HN -0.257 nan 8.380 nan 0.000 0.500 455 D N 0.198 120.519 120.400 -0.132 0.000 2.225 455 D HA 0.327 4.968 4.640 0.001 0.000 0.248 455 D C -0.622 175.656 176.300 -0.036 0.000 1.096 455 D CA 0.255 54.193 54.000 -0.104 0.000 0.863 455 D CB 0.667 41.172 40.800 -0.492 0.000 1.156 455 D HN 0.211 nan 8.370 nan 0.000 0.450 456 W N 2.208 123.609 121.300 0.168 0.000 2.683 456 W HA 0.325 4.986 4.660 0.001 0.000 0.329 456 W C 0.269 176.847 176.519 0.099 0.000 1.037 456 W CA -0.880 56.562 57.345 0.161 0.000 1.232 456 W CB 1.103 30.592 29.460 0.049 0.000 1.390 456 W HN -0.091 nan 8.180 nan 0.000 0.465 457 R N 2.884 123.423 120.500 0.065 0.000 2.490 457 R HA 0.322 4.663 4.340 0.001 0.000 0.280 457 R C -2.170 174.098 176.300 -0.053 0.000 1.077 457 R CA -2.166 53.785 56.100 -0.249 0.000 1.065 457 R CB -0.136 29.678 30.300 -0.809 0.000 1.003 457 R HN 0.126 nan 8.270 nan 0.000 0.470 458 P HA 0.097 nan 4.420 nan 0.000 0.274 458 P C -0.860 176.573 177.300 0.221 0.000 1.256 458 P CA -0.358 62.794 63.100 0.086 0.000 0.795 458 P CB 0.517 32.242 31.700 0.041 0.000 1.038 459 A N 1.898 124.836 122.820 0.196 0.000 2.491 459 A HA 0.341 4.662 4.320 0.001 0.000 0.261 459 A C 0.167 177.952 177.584 0.334 0.000 1.101 459 A CA 0.451 52.588 52.037 0.166 0.000 0.772 459 A CB -0.923 18.083 19.000 0.010 0.000 1.043 459 A HN 0.705 nan 8.150 nan 0.000 0.501 460 H N 0.379 119.474 119.070 0.042 0.000 3.016 460 H HA 0.687 5.244 4.556 0.001 0.000 0.362 460 H C -1.827 173.365 175.328 -0.227 0.000 1.233 460 H CA -1.291 54.631 56.048 -0.210 0.000 1.124 460 H CB 1.119 30.565 29.762 -0.528 0.000 1.850 460 H HN 0.417 nan 8.280 nan 0.000 0.549 461 I N 2.672 123.046 120.570 -0.326 0.000 2.436 461 I HA 0.182 4.353 4.170 0.001 0.000 0.289 461 I C -0.032 175.866 176.117 -0.366 0.000 1.010 461 I CA -0.680 60.459 61.300 -0.269 0.000 1.098 461 I CB 1.664 39.624 38.000 -0.066 0.000 1.266 461 I HN 0.458 nan 8.210 nan 0.000 0.434 462 H N 5.647 124.374 119.070 -0.571 0.000 2.582 462 H HA 0.348 4.905 4.556 0.002 0.000 0.345 462 H C -1.150 173.758 175.328 -0.700 0.000 1.104 462 H CA 0.209 55.748 56.048 -0.848 0.000 1.390 462 H CB 1.397 30.022 29.762 -1.895 0.000 1.461 462 H HN 0.296 nan 8.280 nan 0.000 0.551 463 F N 0.007 119.695 119.950 -0.436 0.000 2.532 463 F HA 0.426 4.954 4.527 0.002 0.000 0.321 463 F C 0.510 176.317 175.800 0.013 0.000 1.089 463 F CA -0.636 57.267 58.000 -0.163 0.000 0.926 463 F CB 2.399 41.384 39.000 -0.026 0.000 1.168 463 F HN 0.564 nan 8.300 nan 0.000 0.459 464 G N 4.869 113.800 108.800 0.219 0.000 2.702 464 G HA2 0.628 4.589 3.960 0.001 0.000 0.295 464 G HA3 0.628 4.589 3.960 0.001 0.000 0.295 464 G C -1.585 173.415 174.900 0.168 0.000 1.446 464 G CA -0.464 44.783 45.100 0.246 0.000 0.983 464 G HN 0.352 nan 8.290 nan 0.000 0.520 465 I N 2.556 123.222 120.570 0.160 0.000 2.433 465 I HA 0.290 4.461 4.170 0.001 0.000 0.292 465 I C 1.272 177.454 176.117 0.108 0.000 1.001 465 I CA -0.922 60.451 61.300 0.122 0.000 1.119 465 I CB 1.287 39.352 38.000 0.109 0.000 1.289 465 I HN 0.542 nan 8.210 nan 0.000 0.438 466 S N 4.436 120.207 115.700 0.119 0.000 2.341 466 S HA 0.261 4.732 4.470 0.001 0.000 0.216 466 S C 1.076 175.736 174.600 0.100 0.000 1.034 466 S CA 0.514 58.805 58.200 0.151 0.000 0.964 466 S CB -0.381 62.994 63.200 0.291 0.000 0.882 466 S HN 1.348 nan 8.310 nan 0.000 0.469 467 G N 2.012 110.871 108.800 0.100 0.000 2.782 467 G HA2 -0.134 3.827 3.960 0.001 0.000 0.228 467 G HA3 -0.134 3.827 3.960 0.001 0.000 0.228 467 G C -2.025 172.910 174.900 0.057 0.000 1.372 467 G CA -0.229 44.909 45.100 0.063 0.000 0.862 467 G HN 0.374 nan 8.290 nan 0.000 0.547 468 P HA 0.116 nan 4.420 nan 0.000 0.233 468 P C 0.743 178.048 177.300 0.009 0.000 1.167 468 P CA 1.768 64.915 63.100 0.079 0.000 0.770 468 P CB 0.106 31.924 31.700 0.198 0.000 0.837 469 S N -0.595 115.021 115.700 -0.141 0.000 2.638 469 S HA 0.378 4.849 4.470 0.001 0.000 0.274 469 S C 0.812 175.300 174.600 -0.187 0.000 1.157 469 S CA -0.790 57.280 58.200 -0.217 0.000 0.826 469 S CB 0.647 63.545 63.200 -0.503 0.000 1.139 469 S HN -0.071 nan 8.310 nan 0.000 0.474 470 I N -0.768 119.721 120.570 -0.136 0.000 3.428 470 I HA 0.266 4.436 4.170 0.001 0.000 0.286 470 I C 1.609 177.653 176.117 -0.122 0.000 1.287 470 I CA 1.317 62.567 61.300 -0.083 0.000 1.396 470 I CB -1.682 36.298 38.000 -0.033 0.000 1.062 470 I HN 0.734 nan 8.210 nan 0.000 0.471 471 A N 1.892 124.573 122.820 -0.231 0.000 2.016 471 A HA -0.087 4.234 4.320 0.001 0.000 0.217 471 A C 2.274 179.707 177.584 -0.253 0.000 1.162 471 A CA 1.820 53.712 52.037 -0.242 0.000 0.662 471 A CB -0.998 17.803 19.000 -0.332 0.000 0.812 471 A HN 0.625 nan 8.150 nan 0.000 0.450 472 T N -2.615 111.739 114.554 -0.333 0.000 3.065 472 T HA 0.127 4.478 4.350 0.001 0.000 0.252 472 T C 0.865 175.527 174.700 -0.064 0.000 1.099 472 T CA 0.446 62.430 62.100 -0.193 0.000 1.063 472 T CB -0.341 68.402 68.868 -0.209 0.000 0.948 472 T HN 0.253 nan 8.240 nan 0.000 0.506 473 K N 1.562 121.931 120.400 -0.052 0.000 2.511 473 K HA 0.295 4.616 4.320 0.001 0.000 0.280 473 K C -0.867 175.754 176.600 0.036 0.000 1.008 473 K CA -0.220 56.076 56.287 0.015 0.000 1.050 473 K CB -0.122 32.392 32.500 0.023 0.000 0.889 473 K HN 0.343 nan 8.250 nan 0.000 0.484 474 L N 5.528 126.797 121.223 0.076 0.000 2.472 474 L HA 0.562 4.902 4.340 0.001 0.000 0.260 474 L C -1.539 175.416 176.870 0.140 0.000 0.963 474 L CA -0.493 54.408 54.840 0.102 0.000 0.829 474 L CB 1.739 43.868 42.059 0.116 0.000 1.348 474 L HN 0.757 nan 8.230 nan 0.000 0.408 475 I N 3.320 123.980 120.570 0.150 0.000 2.436 475 I HA 0.551 4.721 4.170 0.001 0.000 0.289 475 I C -0.340 175.870 176.117 0.156 0.000 1.010 475 I CA -0.173 61.240 61.300 0.187 0.000 1.098 475 I CB 2.103 40.241 38.000 0.229 0.000 1.266 475 I HN 0.668 nan 8.210 nan 0.000 0.434 476 T N 4.815 119.453 114.554 0.141 0.000 2.696 476 T HA 0.485 4.836 4.350 0.001 0.000 0.291 476 T C -1.542 173.125 174.700 -0.055 0.000 1.095 476 T CA -0.423 61.722 62.100 0.075 0.000 1.026 476 T CB 2.013 70.951 68.868 0.117 0.000 1.390 476 T HN 0.579 nan 8.240 nan 0.000 0.513 477 Q N 1.210 120.872 119.800 -0.229 0.000 2.323 477 Q HA 0.553 4.894 4.340 0.001 0.000 0.271 477 Q C -1.264 174.190 176.000 -0.909 0.000 1.048 477 Q CA -0.643 54.803 55.803 -0.595 0.000 0.792 477 Q CB 2.776 31.042 28.738 -0.787 0.000 1.280 477 Q HN 0.615 nan 8.270 nan 0.000 0.441 478 L N 2.756 123.337 121.223 -1.069 0.000 2.312 478 L HA 0.494 4.835 4.340 0.001 0.000 0.281 478 L C -1.583 174.487 176.870 -1.333 0.000 1.070 478 L CA -0.347 53.644 54.840 -1.415 0.000 0.805 478 L CB 0.463 41.580 42.059 -1.570 0.000 1.174 478 L HN 0.626 nan 8.230 nan 0.000 0.434 479 Y N 3.237 123.128 120.300 -0.682 0.000 2.549 479 Y HA 0.481 5.032 4.550 0.002 0.000 0.339 479 Y C -0.606 174.939 175.900 -0.593 0.000 1.053 479 Y CA -0.552 57.269 58.100 -0.466 0.000 1.105 479 Y CB 1.699 40.004 38.460 -0.259 0.000 1.258 479 Y HN 0.376 nan 8.280 nan 0.000 0.478 480 F N 0.563 120.473 119.950 -0.067 0.000 2.404 480 F HA 0.232 4.760 4.527 0.001 0.000 0.339 480 F C 0.536 176.342 175.800 0.010 0.000 1.105 480 F CA -0.956 56.961 58.000 -0.139 0.000 1.087 480 F CB 0.939 39.762 39.000 -0.295 0.000 1.143 480 F HN 0.417 nan 8.300 nan 0.000 0.491 481 E N 1.584 121.949 120.200 0.274 0.000 2.694 481 E HA 0.134 4.484 4.350 0.001 0.000 0.250 481 E C 1.121 177.827 176.600 0.177 0.000 0.963 481 E CA 1.161 57.694 56.400 0.222 0.000 0.949 481 E CB 0.147 30.005 29.700 0.264 0.000 0.911 481 E HN 0.943 nan 8.360 nan 0.000 0.500 482 G N 4.361 113.223 108.800 0.103 0.000 2.234 482 G HA2 -0.307 3.654 3.960 0.001 0.000 0.260 482 G HA3 -0.307 3.654 3.960 0.001 0.000 0.260 482 G C 0.198 175.126 174.900 0.046 0.000 0.987 482 G CA 0.197 45.337 45.100 0.067 0.000 0.625 482 G HN 0.716 nan 8.290 nan 0.000 0.532 483 D N 2.017 122.455 120.400 0.064 0.000 2.554 483 D HA 0.136 4.777 4.640 0.001 0.000 0.251 483 D C 0.183 176.481 176.300 -0.003 0.000 1.213 483 D CA -0.515 53.508 54.000 0.038 0.000 0.900 483 D CB 1.077 41.923 40.800 0.078 0.000 1.135 483 D HN 0.292 nan 8.370 nan 0.000 0.522 484 P HA -0.111 nan 4.420 nan 0.000 0.228 484 P C 1.619 178.892 177.300 -0.045 0.000 1.151 484 P CA 0.511 63.591 63.100 -0.034 0.000 0.770 484 P CB 0.322 31.999 31.700 -0.037 0.000 0.786 485 L N -1.108 120.089 121.223 -0.042 0.000 2.395 485 L HA -0.007 4.333 4.340 0.001 0.000 0.218 485 L C 2.556 179.371 176.870 -0.091 0.000 1.130 485 L CA 0.399 55.214 54.840 -0.041 0.000 0.826 485 L CB -0.570 41.486 42.059 -0.004 0.000 0.941 485 L HN -0.135 nan 8.230 nan 0.000 0.451 486 I N 0.622 121.112 120.570 -0.135 0.000 2.163 486 I HA -0.214 3.956 4.170 0.001 0.000 0.243 486 I C -0.442 175.544 176.117 -0.219 0.000 1.085 486 I CA 1.432 62.580 61.300 -0.254 0.000 1.347 486 I CB -1.301 36.544 38.000 -0.259 0.000 1.044 486 I HN 0.224 nan 8.210 nan 0.000 0.408 487 P HA -0.017 nan 4.420 nan 0.000 0.237 487 P C 1.433 178.679 177.300 -0.089 0.000 1.178 487 P CA 1.126 64.158 63.100 -0.113 0.000 0.766 487 P CB 0.061 31.713 31.700 -0.080 0.000 0.876 488 M N -2.450 117.103 119.600 -0.078 0.000 2.465 488 M HA 0.069 4.550 4.480 0.001 0.000 0.249 488 M C 0.543 176.829 176.300 -0.023 0.000 1.130 488 M CA -0.013 55.264 55.300 -0.038 0.000 1.067 488 M CB 0.098 32.691 32.600 -0.012 0.000 1.394 488 M HN -0.095 nan 8.290 nan 0.000 0.483 489 C N 2.491 121.749 119.300 -0.069 0.000 2.576 489 C HA 0.191 4.652 4.460 0.001 0.000 0.401 489 C C -1.151 173.809 174.990 -0.050 0.000 1.314 489 C CA -1.435 57.553 59.018 -0.050 0.000 1.855 489 C CB 0.412 28.047 27.740 -0.176 0.000 2.537 489 C HN 0.250 nan 8.230 nan 0.000 0.578 490 P HA -0.046 nan 4.420 nan 0.000 0.220 490 P C 1.306 178.579 177.300 -0.045 0.000 1.148 490 P CA 1.431 64.562 63.100 0.052 0.000 0.803 490 P CB 0.078 31.877 31.700 0.165 0.000 0.782 491 I N -1.632 118.822 120.570 -0.194 0.000 2.353 491 I HA -0.150 4.021 4.170 0.001 0.000 0.248 491 I C 2.054 178.028 176.117 -0.238 0.000 1.119 491 I CA 1.043 62.112 61.300 -0.384 0.000 1.417 491 I CB -0.456 37.172 38.000 -0.620 0.000 1.078 491 I HN -0.177 nan 8.210 nan 0.000 0.421 492 V N 0.803 120.558 119.914 -0.265 0.000 2.323 492 V HA -0.223 3.898 4.120 0.001 0.000 0.244 492 V C 2.096 178.077 176.094 -0.188 0.000 1.041 492 V CA 1.626 63.752 62.300 -0.291 0.000 1.025 492 V CB -0.599 30.937 31.823 -0.478 0.000 0.656 492 V HN 0.347 nan 8.190 nan 0.000 0.451 493 K N 0.983 121.297 120.400 -0.145 0.000 2.574 493 K HA -0.065 4.255 4.320 0.001 0.000 0.193 493 K C 2.098 178.665 176.600 -0.054 0.000 1.035 493 K CA 1.094 57.325 56.287 -0.094 0.000 0.982 493 K CB -0.206 32.255 32.500 -0.065 0.000 0.795 493 K HN 0.659 nan 8.250 nan 0.000 0.491 494 S N 0.416 116.089 115.700 -0.045 0.000 2.481 494 S HA -0.023 4.447 4.470 0.001 0.000 0.231 494 S C 0.858 175.449 174.600 -0.015 0.000 0.996 494 S CA 0.238 58.444 58.200 0.009 0.000 0.942 494 S CB -0.268 62.962 63.200 0.051 0.000 0.768 494 S HN 0.137 nan 8.310 nan 0.000 0.520 495 I N 1.857 122.386 120.570 -0.069 0.000 2.325 495 I HA 0.357 4.528 4.170 0.001 0.000 0.291 495 I C 1.363 177.404 176.117 -0.126 0.000 1.019 495 I CA -0.373 60.855 61.300 -0.120 0.000 1.302 495 I CB 1.370 39.254 38.000 -0.192 0.000 1.401 495 I HN 0.200 nan 8.210 nan 0.000 0.485 496 A N 5.360 128.118 122.820 -0.104 0.000 1.872 496 A HA -0.121 4.199 4.320 0.001 0.000 0.214 496 A C 1.150 178.667 177.584 -0.112 0.000 1.187 496 A CA 0.873 52.862 52.037 -0.080 0.000 0.614 496 A CB -0.444 18.535 19.000 -0.035 0.000 0.826 496 A HN 0.793 nan 8.150 nan 0.000 0.442 497 N N 0.627 119.220 118.700 -0.179 0.000 2.442 497 N HA 0.184 4.925 4.740 0.001 0.000 0.265 497 N C -1.664 173.685 175.510 -0.267 0.000 1.138 497 N CA -1.357 51.569 53.050 -0.207 0.000 0.956 497 N CB 1.269 39.593 38.487 -0.272 0.000 1.067 497 N HN 0.107 nan 8.380 nan 0.000 0.474 498 P HA -0.103 nan 4.420 nan 0.000 0.223 498 P C 0.149 177.361 177.300 -0.146 0.000 1.151 498 P CA 1.147 64.162 63.100 -0.141 0.000 0.787 498 P CB 0.339 31.991 31.700 -0.078 0.000 0.788 499 E N -0.010 120.106 120.200 -0.140 0.000 2.358 499 E HA 0.010 4.360 4.350 0.001 0.000 0.195 499 E C 2.153 178.649 176.600 -0.173 0.000 1.010 499 E CA 0.860 57.231 56.400 -0.047 0.000 0.856 499 E CB -0.414 29.380 29.700 0.157 0.000 0.795 499 E HN 0.220 nan 8.360 nan 0.000 0.504 500 A N 0.219 122.666 122.820 -0.621 0.000 1.975 500 A HA -0.041 4.280 4.320 0.001 0.000 0.215 500 A C 2.282 179.639 177.584 -0.377 0.000 1.170 500 A CA 0.504 52.016 52.037 -0.875 0.000 0.656 500 A CB -0.194 17.832 19.000 -1.623 0.000 0.821 500 A HN 0.129 nan 8.150 nan 0.000 0.449 501 V N 0.237 119.981 119.914 -0.283 0.000 2.515 501 V HA -0.226 3.895 4.120 0.001 0.000 0.250 501 V C 2.569 178.621 176.094 -0.071 0.000 1.058 501 V CA 1.804 64.006 62.300 -0.163 0.000 1.064 501 V CB -0.647 31.073 31.823 -0.172 0.000 0.675 501 V HN 0.516 nan 8.190 nan 0.000 0.461 502 Q N -0.342 119.425 119.800 -0.055 0.000 2.226 502 Q HA -0.193 4.148 4.340 0.001 0.000 0.204 502 Q C 2.174 178.210 176.000 0.060 0.000 0.975 502 Q CA 1.249 57.058 55.803 0.009 0.000 0.866 502 Q CB -0.246 28.503 28.738 0.018 0.000 0.915 502 Q HN 0.679 nan 8.270 nan 0.000 0.440 503 Q N -0.320 119.521 119.800 0.068 0.000 2.435 503 Q HA 0.041 4.382 4.340 0.001 0.000 0.207 503 Q C 1.539 177.658 176.000 0.199 0.000 0.956 503 Q CA 0.348 56.220 55.803 0.114 0.000 0.917 503 Q CB 0.315 29.131 28.738 0.130 0.000 0.997 503 Q HN 0.347 nan 8.270 nan 0.000 0.497 504 L N 0.232 121.559 121.223 0.175 0.000 2.585 504 L HA 0.135 4.476 4.340 0.001 0.000 0.226 504 L C 0.142 177.052 176.870 0.067 0.000 1.113 504 L CA -0.238 54.724 54.840 0.202 0.000 0.876 504 L CB 0.462 42.629 42.059 0.180 0.000 1.072 504 L HN 0.102 nan 8.230 nan 0.000 0.468 505 I N 1.466 122.094 120.570 0.097 0.000 2.322 505 I HA 0.218 4.389 4.170 0.001 0.000 0.292 505 I C 0.813 176.961 176.117 0.052 0.000 1.060 505 I CA -0.370 60.952 61.300 0.037 0.000 1.309 505 I CB 0.576 38.611 38.000 0.059 0.000 1.415 505 I HN -0.088 nan 8.210 nan 0.000 0.492 506 A N 8.355 131.116 122.820 -0.098 0.000 2.401 506 A HA 0.398 4.719 4.320 0.001 0.000 0.259 506 A C 0.377 178.095 177.584 0.223 0.000 1.103 506 A CA -0.473 51.583 52.037 0.033 0.000 0.789 506 A CB 0.372 19.233 19.000 -0.232 0.000 1.035 506 A HN 0.584 nan 8.150 nan 0.000 0.491 507 K N 1.752 122.296 120.400 0.240 0.000 2.138 507 K HA 0.338 4.659 4.320 0.001 0.000 0.263 507 K C -0.634 176.019 176.600 0.089 0.000 0.965 507 K CA -0.858 55.539 56.287 0.183 0.000 0.868 507 K CB 1.865 34.427 32.500 0.103 0.000 1.083 507 K HN 0.590 nan 8.250 nan 0.000 0.443 508 L N 2.273 123.449 121.223 -0.079 0.000 2.513 508 L HA 0.015 4.356 4.340 0.001 0.000 0.272 508 L C -0.212 176.521 176.870 -0.228 0.000 1.187 508 L CA 0.766 55.338 54.840 -0.447 0.000 0.895 508 L CB 0.038 41.905 42.059 -0.321 0.000 1.147 508 L HN 0.453 nan 8.230 nan 0.000 0.483 509 D N 5.175 125.427 120.400 -0.248 0.000 2.462 509 D HA 0.176 4.817 4.640 0.001 0.000 0.249 509 D C 0.767 177.005 176.300 -0.102 0.000 1.117 509 D CA -0.350 53.584 54.000 -0.111 0.000 0.900 509 D CB 0.839 41.609 40.800 -0.050 0.000 1.039 509 D HN 0.501 nan 8.370 nan 0.000 0.516 510 M N 1.435 120.984 119.600 -0.084 0.000 2.319 510 M HA -0.055 4.426 4.480 0.001 0.000 0.265 510 M C 1.276 177.552 176.300 -0.040 0.000 1.068 510 M CA 0.701 55.964 55.300 -0.062 0.000 1.118 510 M CB -0.548 32.022 32.600 -0.050 0.000 1.395 510 M HN 0.352 nan 8.290 nan 0.000 0.435 511 N N 0.480 119.159 118.700 -0.035 0.000 2.381 511 N HA -0.132 4.609 4.740 0.001 0.000 0.182 511 N C 0.981 176.473 175.510 -0.029 0.000 1.025 511 N CA 0.952 53.985 53.050 -0.028 0.000 0.888 511 N CB -0.291 38.182 38.487 -0.024 0.000 0.965 511 N HN 0.369 nan 8.380 nan 0.000 0.438 512 N N 0.147 118.829 118.700 -0.029 0.000 2.205 512 N HA 0.167 4.908 4.740 0.001 0.000 0.201 512 N C -0.444 175.059 175.510 -0.011 0.000 1.128 512 N CA -0.193 52.843 53.050 -0.024 0.000 0.867 512 N CB 0.439 38.913 38.487 -0.020 0.000 0.996 512 N HN 0.120 nan 8.380 nan 0.000 0.503 513 A N 0.226 123.036 122.820 -0.017 0.000 2.407 513 A HA 0.338 4.659 4.320 0.001 0.000 0.248 513 A C -0.160 177.423 177.584 -0.000 0.000 1.082 513 A CA -0.245 51.788 52.037 -0.007 0.000 0.785 513 A CB 0.148 19.136 19.000 -0.021 0.000 1.020 513 A HN 0.217 nan 8.150 nan 0.000 0.489 514 N N 2.262 120.968 118.700 0.011 0.000 2.462 514 N HA 0.377 5.117 4.740 0.001 0.000 0.242 514 N C -2.805 172.710 175.510 0.008 0.000 1.010 514 N CA -1.456 51.601 53.050 0.011 0.000 0.939 514 N CB 0.852 39.352 38.487 0.021 0.000 1.127 514 N HN 0.301 nan 8.380 nan 0.000 0.509 515 P HA -0.012 nan 4.420 nan 0.000 0.263 515 P C 0.359 177.662 177.300 0.005 0.000 1.175 515 P CA 0.224 63.325 63.100 0.002 0.000 0.761 515 P CB 0.394 32.094 31.700 -0.001 0.000 0.794 516 M N -0.343 119.259 119.600 0.004 0.000 2.856 516 M HA -0.240 4.241 4.480 0.001 0.000 0.189 516 M C 0.326 176.631 176.300 0.008 0.000 0.612 516 M CA 1.331 56.634 55.300 0.005 0.000 0.673 516 M CB -2.090 30.512 32.600 0.004 0.000 2.440 516 M HN 0.483 nan 8.290 nan 0.000 0.437 517 D N -0.530 119.877 120.400 0.011 0.000 3.045 517 D HA 0.294 4.934 4.640 0.001 0.000 0.196 517 D C 0.071 176.384 176.300 0.022 0.000 1.520 517 D CA 1.512 55.522 54.000 0.017 0.000 1.466 517 D CB 0.737 41.549 40.800 0.020 0.000 1.152 517 D HN 0.551 nan 8.370 nan 0.000 0.254 518 C N 0.905 120.222 119.300 0.029 0.000 2.994 518 C HA 0.817 5.278 4.460 0.001 0.000 0.305 518 C C 0.181 175.196 174.990 0.041 0.000 1.251 518 C CA -1.245 57.798 59.018 0.042 0.000 1.478 518 C CB 0.457 28.234 27.740 0.062 0.000 1.922 518 C HN 0.353 nan 8.230 nan 0.000 0.472 519 L N 1.752 123.007 121.223 0.054 0.000 2.488 519 L HA 0.776 5.117 4.340 0.001 0.000 0.249 519 L C 0.689 177.596 176.870 0.063 0.000 1.151 519 L CA 0.001 54.860 54.840 0.033 0.000 0.806 519 L CB 0.945 43.025 42.059 0.034 0.000 1.261 519 L HN 1.078 nan 8.230 nan 0.000 0.484 520 A N -0.078 122.731 122.820 -0.018 0.000 2.515 520 A HA 0.710 5.031 4.320 0.001 0.000 0.298 520 A C -1.908 175.599 177.584 -0.127 0.000 1.059 520 A CA -0.341 51.715 52.037 0.032 0.000 0.698 520 A CB 1.097 20.111 19.000 0.023 0.000 1.289 520 A HN 0.461 nan 8.150 nan 0.000 0.404 521 Y N 0.091 120.477 120.300 0.144 0.000 2.446 521 Y HA 0.697 5.247 4.550 0.001 0.000 0.345 521 Y C 0.302 176.277 175.900 0.124 0.000 0.984 521 Y CA -0.412 57.775 58.100 0.146 0.000 1.058 521 Y CB 2.252 40.831 38.460 0.199 0.000 1.220 521 Y HN 0.782 nan 8.280 nan 0.000 0.455 522 R N 2.829 123.464 120.500 0.225 0.000 2.343 522 R HA 0.544 4.884 4.340 0.001 0.000 0.320 522 R C -2.273 174.186 176.300 0.265 0.000 0.956 522 R CA -0.448 55.760 56.100 0.180 0.000 0.836 522 R CB 0.472 30.833 30.300 0.101 0.000 1.151 522 R HN 0.524 nan 8.270 nan 0.000 0.450 523 F N 4.426 124.406 119.950 0.051 0.000 2.610 523 F HA 0.416 4.943 4.527 0.000 0.000 0.355 523 F C -1.297 174.547 175.800 0.073 0.000 1.140 523 F CA -1.232 56.774 58.000 0.010 0.000 1.037 523 F CB 1.221 40.164 39.000 -0.095 0.000 1.287 523 F HN 0.547 nan 8.300 nan 0.000 0.457 524 D N 6.579 126.820 120.400 -0.266 0.000 2.225 524 D HA 0.399 5.040 4.640 0.001 0.000 0.248 524 D C -0.185 175.787 176.300 -0.547 0.000 1.096 524 D CA 0.240 54.071 54.000 -0.282 0.000 0.863 524 D CB 2.036 42.752 40.800 -0.139 0.000 1.156 524 D HN 0.393 nan 8.370 nan 0.000 0.450 525 I N 1.620 121.948 120.570 -0.404 0.000 2.377 525 I HA 0.220 4.391 4.170 0.001 0.000 0.293 525 I C -0.264 175.750 176.117 -0.172 0.000 0.987 525 I CA -0.842 60.231 61.300 -0.378 0.000 1.185 525 I CB 1.888 39.706 38.000 -0.304 0.000 1.341 525 I HN -0.057 nan 8.210 nan 0.000 0.455 526 V N 7.163 127.002 119.914 -0.124 0.000 2.384 526 V HA 0.456 4.577 4.120 0.001 0.000 0.287 526 V C 0.157 176.244 176.094 -0.012 0.000 1.020 526 V CA -0.534 61.731 62.300 -0.059 0.000 0.850 526 V CB 1.306 33.094 31.823 -0.057 0.000 0.987 526 V HN 0.502 nan 8.190 nan 0.000 0.436 527 L N 3.803 125.033 121.223 0.010 0.000 2.376 527 L HA 0.623 4.963 4.340 0.001 0.000 0.267 527 L C 0.658 177.566 176.870 0.063 0.000 1.035 527 L CA -1.080 53.788 54.840 0.047 0.000 0.800 527 L CB 1.073 43.165 42.059 0.055 0.000 1.290 527 L HN 0.513 nan 8.230 nan 0.000 0.462 528 R N 0.214 120.772 120.500 0.096 0.000 2.585 528 R HA 0.125 4.466 4.340 0.001 0.000 0.275 528 R C 0.210 176.637 176.300 0.212 0.000 1.018 528 R CA -0.058 56.125 56.100 0.138 0.000 1.072 528 R CB 0.101 30.508 30.300 0.178 0.000 0.953 528 R HN 0.785 nan 8.270 nan 0.000 0.419 529 G N 1.918 110.768 108.800 0.084 0.000 2.340 529 G HA2 -0.040 3.921 3.960 0.001 0.000 0.245 529 G HA3 -0.040 3.921 3.960 0.001 0.000 0.245 529 G C -0.569 174.478 174.900 0.245 0.000 1.294 529 G CA -0.288 44.851 45.100 0.064 0.000 0.896 529 G HN 0.552 nan 8.290 nan 0.000 0.522 530 Q N 1.295 121.254 119.800 0.265 0.000 2.307 530 Q HA 0.528 4.869 4.340 0.001 0.000 0.262 530 Q C 0.162 176.095 176.000 -0.112 0.000 0.961 530 Q CA -0.859 54.866 55.803 -0.129 0.000 0.882 530 Q CB 0.937 29.616 28.738 -0.097 0.000 1.264 530 Q HN 0.770 nan 8.270 nan 0.000 0.446 531 R N 0.291 120.631 120.500 -0.266 0.000 2.837 531 R HA 0.736 5.077 4.340 0.001 0.000 0.271 531 R C -0.989 175.118 176.300 -0.321 0.000 0.993 531 R CA -0.894 55.020 56.100 -0.309 0.000 0.931 531 R CB 0.726 30.870 30.300 -0.261 0.000 1.206 531 R HN 0.382 nan 8.270 nan 0.000 0.474 532 K N 0.514 120.740 120.400 -0.290 0.000 2.219 532 K HA 0.254 4.574 4.320 0.001 0.000 0.258 532 K C 0.246 176.669 176.600 -0.295 0.000 1.008 532 K CA 0.071 56.212 56.287 -0.244 0.000 0.928 532 K CB -0.009 32.379 32.500 -0.186 0.000 0.983 532 K HN 0.780 nan 8.250 nan 0.000 0.484 533 T N -0.135 114.288 114.554 -0.218 0.000 2.907 533 T HA 0.488 4.839 4.350 0.001 0.000 0.298 533 T C -0.052 174.560 174.700 -0.147 0.000 1.017 533 T CA -0.091 61.894 62.100 -0.193 0.000 1.118 533 T CB 0.113 68.921 68.868 -0.099 0.000 0.948 533 T HN 1.048 nan 8.240 nan 0.000 0.531 534 H N -0.303 118.716 119.070 -0.085 0.000 2.974 534 H HA 0.421 4.978 4.556 0.001 0.000 0.366 534 H C -0.294 175.017 175.328 -0.029 0.000 1.155 534 H CA -2.862 53.075 56.048 -0.184 0.000 1.186 534 H CB -0.170 29.480 29.762 -0.187 0.000 1.799 534 H HN 0.630 nan 8.280 nan 0.000 0.541 535 F N -1.078 118.944 119.950 0.121 0.000 3.097 535 F HA -0.260 4.268 4.527 0.001 0.000 0.278 535 F C 0.336 176.169 175.800 0.055 0.000 0.917 535 F CA 1.242 59.267 58.000 0.042 0.000 0.962 535 F CB -1.270 37.708 39.000 -0.036 0.000 0.964 535 F HN 0.665 nan 8.300 nan 0.000 0.668 536 E N 0.731 121.028 120.200 0.162 0.000 2.266 536 E HA 0.248 4.598 4.350 0.001 0.000 0.277 536 E C 0.580 177.225 176.600 0.075 0.000 1.018 536 E CA -0.551 55.916 56.400 0.112 0.000 0.840 536 E CB 0.495 30.241 29.700 0.075 0.000 1.082 536 E HN 0.263 nan 8.360 nan 0.000 0.395 537 N N 1.050 119.789 118.700 0.066 0.000 2.754 537 N HA -0.242 4.499 4.740 0.001 0.000 0.248 537 N C -0.330 175.212 175.510 0.052 0.000 1.093 537 N CA 0.978 54.057 53.050 0.048 0.000 0.699 537 N CB -2.180 36.327 38.487 0.033 0.000 1.016 537 N HN 0.736 nan 8.380 nan 0.000 0.552 538 C N 0.000 119.344 119.300 0.073 0.000 2.653 538 C HA 0.000 4.461 4.460 0.001 0.000 0.325 538 C CA 0.000 59.068 59.018 0.083 0.000 1.963 538 C CB 0.000 27.772 27.740 0.054 0.000 2.134 538 C HN 0.000 nan 8.230 nan 0.000 0.568