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 1ykm_1_F DATA FIRST_RESID 301 DATA SEQUENCE PAQDNSRFVI RDRNWHPKAL TPDYKTSIAR SPRQALVSIP QSISETTGPN DATA SEQUENCE FSHLGFGAHD HDLLLNFNNG GLPIGERIIV AGRVVDQYGK PVPNTLVEMW DATA SEQUENCE QANAGGRERH KNDRYLAPLD PNFGGVGRXL TDSDGYYSFR TIKPGPYPWR DATA SEQUENCE NGPNDWRPAH IHFGISGPSI ATKLITQLYF EGDPLIPMCP IVKSIANPEA DATA SEQUENCE VQQLIAKLDM NNANPMDCLA YRFDIVLRGQ RKTHFENC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 301 P HA 0.000 nan 4.420 nan 0.000 0.216 301 P C 0.000 177.300 177.300 0.001 0.000 1.155 301 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 301 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 302 A N 0.137 122.957 122.820 0.000 0.000 2.354 302 A HA 0.654 4.975 4.320 0.001 0.000 0.269 302 A C 0.333 177.922 177.584 0.008 0.000 1.109 302 A CA 0.565 52.605 52.037 0.005 0.000 0.800 302 A CB 0.217 19.220 19.000 0.005 0.000 1.045 302 A HN 0.953 nan 8.150 nan 0.000 0.489 303 Q N 0.499 120.306 119.800 0.011 0.000 2.351 303 Q HA 0.550 4.891 4.340 0.001 0.000 0.273 303 Q C -0.867 175.141 176.000 0.014 0.000 1.077 303 Q CA -0.338 55.470 55.803 0.008 0.000 0.843 303 Q CB 1.045 29.783 28.738 -0.000 0.000 1.367 303 Q HN 0.840 nan 8.270 nan 0.000 0.449 304 D N -0.057 120.349 120.400 0.009 0.000 2.494 304 D HA 0.215 4.856 4.640 0.001 0.000 0.217 304 D C 0.117 176.409 176.300 -0.013 0.000 1.153 304 D CA 0.062 54.068 54.000 0.011 0.000 0.954 304 D CB 0.038 40.846 40.800 0.013 0.000 1.034 304 D HN 0.630 nan 8.370 nan 0.000 0.518 305 N N 0.201 118.886 118.700 -0.025 0.000 2.193 305 N HA 0.108 4.849 4.740 0.001 0.000 0.210 305 N C -0.432 175.014 175.510 -0.106 0.000 1.215 305 N CA -0.424 52.591 53.050 -0.059 0.000 0.901 305 N CB 0.772 39.228 38.487 -0.052 0.000 1.060 305 N HN -0.023 nan 8.380 nan 0.000 0.508 306 S N 0.153 115.785 115.700 -0.115 0.000 2.568 306 S HA 0.596 5.067 4.470 0.001 0.000 0.302 306 S C -0.719 173.707 174.600 -0.290 0.000 1.082 306 S CA -0.819 57.226 58.200 -0.258 0.000 1.009 306 S CB 1.719 64.708 63.200 -0.352 0.000 1.069 306 S HN 0.070 nan 8.310 nan 0.000 0.500 307 R N 0.909 121.145 120.500 -0.440 0.000 2.686 307 R HA 0.558 4.899 4.340 0.001 0.000 0.286 307 R C -1.669 174.318 176.300 -0.522 0.000 0.969 307 R CA -0.509 55.411 56.100 -0.301 0.000 0.898 307 R CB 1.134 31.326 30.300 -0.181 0.000 1.183 307 R HN 0.545 nan 8.270 nan 0.000 0.456 308 F N 0.389 120.353 119.950 0.024 0.000 2.508 308 F HA 0.351 4.878 4.527 0.001 0.000 0.325 308 F C 0.611 176.435 175.800 0.040 0.000 1.090 308 F CA -1.062 56.963 58.000 0.043 0.000 0.945 308 F CB 1.586 40.608 39.000 0.036 0.000 1.156 308 F HN 0.007 nan 8.300 nan 0.000 0.463 309 V N 4.840 124.876 119.914 0.202 0.000 2.599 309 V HA -0.059 4.062 4.120 0.001 0.000 0.300 309 V C 0.579 176.739 176.094 0.111 0.000 1.034 309 V CA -0.305 62.059 62.300 0.106 0.000 1.115 309 V CB -0.173 31.658 31.823 0.014 0.000 0.934 309 V HN 0.347 nan 8.190 nan 0.000 0.485 310 I N 5.148 125.766 120.570 0.079 0.000 2.710 310 I HA 0.095 4.266 4.170 0.001 0.000 0.286 310 I C 1.055 177.211 176.117 0.066 0.000 1.181 310 I CA 0.369 61.712 61.300 0.072 0.000 1.430 310 I CB -0.293 37.742 38.000 0.058 0.000 1.367 310 I HN 0.626 nan 8.210 nan 0.000 0.577 311 R N 3.374 123.921 120.500 0.079 0.000 2.537 311 R HA 0.019 4.359 4.340 0.001 0.000 0.280 311 R C -0.084 176.295 176.300 0.132 0.000 1.058 311 R CA -0.330 55.840 56.100 0.118 0.000 1.057 311 R CB 0.352 30.705 30.300 0.089 0.000 0.973 311 R HN 0.465 nan 8.270 nan 0.000 0.438 312 D N 2.792 123.299 120.400 0.177 0.000 2.422 312 D HA 0.040 4.681 4.640 0.001 0.000 0.227 312 D C 0.342 176.814 176.300 0.287 0.000 1.190 312 D CA -0.029 54.070 54.000 0.165 0.000 0.905 312 D CB 0.565 41.413 40.800 0.080 0.000 1.034 312 D HN 0.357 nan 8.370 nan 0.000 0.507 313 R N 2.625 123.247 120.500 0.203 0.000 2.325 313 R HA 0.103 4.444 4.340 0.001 0.000 0.214 313 R C 0.690 177.098 176.300 0.180 0.000 0.961 313 R CA 0.049 56.266 56.100 0.195 0.000 1.086 313 R CB 0.329 30.694 30.300 0.109 0.000 1.037 313 R HN 0.299 nan 8.270 nan 0.000 0.493 314 N N -0.827 117.990 118.700 0.194 0.000 2.250 314 N HA -0.063 4.678 4.740 0.001 0.000 0.190 314 N C 0.749 176.383 175.510 0.207 0.000 1.116 314 N CA 0.251 53.397 53.050 0.161 0.000 0.881 314 N CB 0.330 38.897 38.487 0.132 0.000 1.006 314 N HN 0.384 nan 8.380 nan 0.000 0.491 315 W N 1.613 122.933 121.300 0.033 0.000 2.525 315 W HA 0.058 4.718 4.660 -0.001 0.000 0.288 315 W C 0.331 176.822 176.519 -0.046 0.000 1.200 315 W CA 0.634 57.959 57.345 -0.034 0.000 1.349 315 W CB -0.068 29.337 29.460 -0.093 0.000 1.102 315 W HN -0.035 nan 8.180 nan 0.000 0.558 316 H N 1.591 120.772 119.070 0.185 0.000 2.679 316 H HA 0.114 4.672 4.556 0.002 0.000 0.369 316 H C -1.741 173.598 175.328 0.019 0.000 1.178 316 H CA -0.769 55.325 56.048 0.077 0.000 1.419 316 H CB 0.253 30.088 29.762 0.122 0.000 1.458 316 H HN -0.133 nan 8.280 nan 0.000 0.605 317 P HA 0.021 nan 4.420 nan 0.000 0.272 317 P C 0.048 177.406 177.300 0.097 0.000 1.223 317 P CA -0.299 62.850 63.100 0.082 0.000 0.784 317 P CB 1.209 32.956 31.700 0.078 0.000 0.923 318 K N 1.110 121.554 120.400 0.074 0.000 2.120 318 K HA 0.298 4.618 4.320 0.001 0.000 0.245 318 K C 1.479 178.118 176.600 0.064 0.000 1.024 318 K CA -0.322 56.005 56.287 0.066 0.000 0.906 318 K CB 0.508 33.039 32.500 0.052 0.000 1.051 318 K HN 0.434 nan 8.250 nan 0.000 0.491 319 A N 1.219 124.068 122.820 0.048 0.000 1.872 319 A HA -0.085 4.236 4.320 0.001 0.000 0.214 319 A C 0.802 178.404 177.584 0.029 0.000 1.187 319 A CA 0.968 53.028 52.037 0.037 0.000 0.614 319 A CB -0.126 18.887 19.000 0.023 0.000 0.826 319 A HN 0.415 nan 8.150 nan 0.000 0.442 320 L N 1.979 123.217 121.223 0.027 0.000 2.270 320 L HA 0.446 4.787 4.340 0.001 0.000 0.286 320 L C -0.174 176.717 176.870 0.035 0.000 1.059 320 L CA 0.534 55.385 54.840 0.019 0.000 0.839 320 L CB 0.780 42.846 42.059 0.012 0.000 1.221 320 L HN 0.220 nan 8.230 nan 0.000 0.431 321 T N 3.115 117.699 114.554 0.051 0.000 3.226 321 T HA 0.374 4.725 4.350 0.001 0.000 0.378 321 T C -1.730 173.019 174.700 0.082 0.000 1.380 321 T CA -1.406 60.741 62.100 0.078 0.000 1.396 321 T CB 0.831 69.775 68.868 0.126 0.000 1.044 321 T HN 0.451 nan 8.240 nan 0.000 0.586 322 P HA -0.193 nan 4.420 nan 0.000 0.218 322 P C 0.718 178.051 177.300 0.055 0.000 1.150 322 P CA 1.282 64.403 63.100 0.035 0.000 0.841 322 P CB 0.246 31.956 31.700 0.018 0.000 0.784 323 D N -2.004 118.443 120.400 0.078 0.000 2.264 323 D HA -0.128 4.512 4.640 0.001 0.000 0.208 323 D C 0.655 177.054 176.300 0.166 0.000 0.966 323 D CA 0.821 54.871 54.000 0.083 0.000 0.864 323 D CB -0.633 40.206 40.800 0.066 0.000 0.933 323 D HN 0.247 nan 8.370 nan 0.000 0.499 324 Y N 2.305 122.641 120.300 0.061 0.000 2.676 324 Y HA 0.190 4.741 4.550 0.001 0.000 0.338 324 Y C 1.065 177.015 175.900 0.083 0.000 1.057 324 Y CA -1.175 57.005 58.100 0.134 0.000 1.314 324 Y CB -0.275 38.278 38.460 0.155 0.000 1.164 324 Y HN -0.248 nan 8.280 nan 0.000 0.509 325 K N 1.460 121.949 120.400 0.147 0.000 2.107 325 K HA -0.199 4.122 4.320 0.001 0.000 0.211 325 K C 1.448 177.992 176.600 -0.094 0.000 1.049 325 K CA 2.350 58.637 56.287 0.000 0.000 0.927 325 K CB -0.065 32.426 32.500 -0.015 0.000 0.714 325 K HN 0.541 nan 8.250 nan 0.000 0.452 326 T N 0.592 115.042 114.554 -0.174 0.000 3.007 326 T HA -0.104 4.247 4.350 0.001 0.000 0.270 326 T C 1.971 176.479 174.700 -0.320 0.000 1.107 326 T CA 1.383 63.347 62.100 -0.227 0.000 1.118 326 T CB -0.204 68.557 68.868 -0.179 0.000 0.889 326 T HN 0.370 nan 8.240 nan 0.000 0.506 327 S N 1.115 116.545 115.700 -0.451 0.000 2.489 327 S HA 0.062 4.533 4.470 0.001 0.000 0.228 327 S C 1.966 176.486 174.600 -0.133 0.000 0.995 327 S CA 0.127 58.148 58.200 -0.298 0.000 0.934 327 S CB -0.718 62.323 63.200 -0.266 0.000 0.771 327 S HN 0.525 nan 8.310 nan 0.000 0.522 328 I N 1.894 122.402 120.570 -0.104 0.000 2.226 328 I HA -0.093 4.077 4.170 0.001 0.000 0.245 328 I C 2.878 178.966 176.117 -0.047 0.000 1.100 328 I CA 1.421 62.688 61.300 -0.056 0.000 1.374 328 I CB -0.451 37.525 38.000 -0.041 0.000 1.057 328 I HN 0.466 nan 8.210 nan 0.000 0.413 329 A N 0.175 122.962 122.820 -0.055 0.000 2.195 329 A HA 0.108 4.428 4.320 0.001 0.000 0.210 329 A C 1.825 179.385 177.584 -0.040 0.000 1.165 329 A CA 0.254 52.267 52.037 -0.040 0.000 0.806 329 A CB -0.139 18.840 19.000 -0.034 0.000 0.847 329 A HN 0.300 nan 8.150 nan 0.000 0.482 330 R N 0.606 121.072 120.500 -0.057 0.000 2.696 330 R HA 0.183 4.524 4.340 0.001 0.000 0.355 330 R C -0.608 175.670 176.300 -0.037 0.000 1.138 330 R CA 0.389 56.460 56.100 -0.047 0.000 1.059 330 R CB 0.394 30.657 30.300 -0.060 0.000 1.380 330 R HN 0.461 nan 8.270 nan 0.000 0.578 331 S N 0.282 115.964 115.700 -0.030 0.000 2.532 331 S HA 0.540 5.010 4.470 0.001 0.000 0.299 331 S C -2.457 172.138 174.600 -0.008 0.000 1.105 331 S CA -1.596 56.594 58.200 -0.016 0.000 1.018 331 S CB 2.071 65.261 63.200 -0.016 0.000 1.021 331 S HN -0.039 nan 8.310 nan 0.000 0.483 332 P HA 0.320 nan 4.420 nan 0.000 0.271 332 P C 0.148 177.449 177.300 0.003 0.000 1.220 332 P CA -0.517 62.583 63.100 0.001 0.000 0.768 332 P CB 0.756 32.458 31.700 0.004 0.000 0.848 333 R N 0.736 121.237 120.500 0.002 0.000 2.161 333 R HA 0.073 4.414 4.340 0.001 0.000 0.213 333 R C 0.962 177.265 176.300 0.006 0.000 1.055 333 R CA 0.713 56.815 56.100 0.003 0.000 0.996 333 R CB 0.002 30.303 30.300 0.001 0.000 0.901 333 R HN 0.600 nan 8.270 nan 0.000 0.456 334 Q N 0.170 119.974 119.800 0.006 0.000 2.260 334 Q HA 0.398 4.738 4.340 0.001 0.000 0.242 334 Q C -0.373 175.633 176.000 0.009 0.000 0.932 334 Q CA -0.307 55.500 55.803 0.007 0.000 0.891 334 Q CB 1.313 30.055 28.738 0.006 0.000 1.222 334 Q HN 0.069 nan 8.270 nan 0.000 0.453 335 A N 2.070 124.897 122.820 0.011 0.000 2.407 335 A HA 0.352 4.673 4.320 0.001 0.000 0.248 335 A C 0.036 177.627 177.584 0.013 0.000 1.082 335 A CA -0.430 51.615 52.037 0.013 0.000 0.785 335 A CB 0.116 19.124 19.000 0.014 0.000 1.020 335 A HN 0.674 nan 8.150 nan 0.000 0.489 336 L N 1.773 123.005 121.223 0.014 0.000 2.456 336 L HA 0.191 4.532 4.340 0.001 0.000 0.272 336 L C -0.213 176.666 176.870 0.015 0.000 1.189 336 L CA -0.427 54.421 54.840 0.013 0.000 0.846 336 L CB 0.619 42.686 42.059 0.014 0.000 1.111 336 L HN 0.397 nan 8.230 nan 0.000 0.475 337 V N 2.441 122.364 119.914 0.014 0.000 2.406 337 V HA 0.122 4.243 4.120 0.001 0.000 0.272 337 V C 0.402 176.506 176.094 0.017 0.000 1.043 337 V CA -0.274 62.035 62.300 0.015 0.000 0.915 337 V CB 1.304 33.135 31.823 0.013 0.000 0.988 337 V HN 0.779 nan 8.190 nan 0.000 0.466 338 S N 6.607 122.319 115.700 0.019 0.000 2.499 338 S HA 0.606 5.077 4.470 0.001 0.000 0.275 338 S C -0.123 174.491 174.600 0.023 0.000 1.257 338 S CA -0.297 57.916 58.200 0.023 0.000 1.050 338 S CB 0.228 63.444 63.200 0.026 0.000 0.937 338 S HN 0.648 nan 8.310 nan 0.000 0.490 339 I N 1.128 121.714 120.570 0.025 0.000 2.689 339 I HA 0.693 4.864 4.170 0.001 0.000 0.299 339 I C -2.408 173.728 176.117 0.033 0.000 1.059 339 I CA -2.538 58.777 61.300 0.026 0.000 1.055 339 I CB 1.355 39.369 38.000 0.023 0.000 1.243 339 I HN 0.332 nan 8.210 nan 0.000 0.425 340 P HA 0.227 nan 4.420 nan 0.000 0.274 340 P C -1.174 176.154 177.300 0.046 0.000 1.237 340 P CA -0.346 62.779 63.100 0.041 0.000 0.793 340 P CB 0.775 32.497 31.700 0.037 0.000 0.977 341 Q N 0.485 120.319 119.800 0.057 0.000 2.304 341 Q HA 0.339 4.680 4.340 0.001 0.000 0.260 341 Q C 0.496 176.531 176.000 0.059 0.000 0.965 341 Q CA -0.017 55.829 55.803 0.072 0.000 0.898 341 Q CB 0.782 29.585 28.738 0.108 0.000 1.196 341 Q HN 0.615 nan 8.270 nan 0.000 0.402 342 S N 1.272 117.006 115.700 0.056 0.000 2.851 342 S HA 0.386 4.856 4.470 0.001 0.000 0.317 342 S C 0.682 175.312 174.600 0.051 0.000 1.144 342 S CA -0.868 57.358 58.200 0.044 0.000 0.862 342 S CB 0.370 63.590 63.200 0.033 0.000 1.259 342 S HN 0.728 nan 8.310 nan 0.000 0.564 343 I N 1.236 121.829 120.570 0.038 0.000 2.454 343 I HA -0.137 4.034 4.170 0.001 0.000 0.254 343 I C 1.979 178.117 176.117 0.036 0.000 1.156 343 I CA 1.421 62.743 61.300 0.038 0.000 1.433 343 I CB -0.288 37.726 38.000 0.024 0.000 1.082 343 I HN 0.705 nan 8.210 nan 0.000 0.432 344 S N 0.337 116.055 115.700 0.029 0.000 2.423 344 S HA -0.146 4.325 4.470 0.001 0.000 0.231 344 S C 1.608 176.221 174.600 0.021 0.000 1.014 344 S CA 1.376 59.589 58.200 0.021 0.000 0.965 344 S CB -0.128 63.083 63.200 0.017 0.000 0.785 344 S HN 0.526 nan 8.310 nan 0.000 0.495 345 E N 0.115 120.335 120.200 0.033 0.000 2.340 345 E HA 0.040 4.391 4.350 0.001 0.000 0.198 345 E C 2.046 178.671 176.600 0.040 0.000 0.961 345 E CA 0.889 57.305 56.400 0.026 0.000 0.905 345 E CB -0.082 29.640 29.700 0.037 0.000 0.884 345 E HN 0.563 nan 8.360 nan 0.000 0.491 346 T N -1.550 113.074 114.554 0.118 0.000 3.129 346 T HA 0.058 4.409 4.350 0.001 0.000 0.251 346 T C 0.925 175.756 174.700 0.218 0.000 1.117 346 T CA 0.325 62.587 62.100 0.269 0.000 1.034 346 T CB -0.366 68.679 68.868 0.295 0.000 0.968 346 T HN 0.122 nan 8.240 nan 0.000 0.526 347 T N -1.598 113.011 114.554 0.092 0.000 2.950 347 T HA 0.786 5.137 4.350 0.001 0.000 0.288 347 T C 0.017 174.724 174.700 0.012 0.000 1.035 347 T CA -0.468 61.667 62.100 0.059 0.000 1.028 347 T CB 1.923 70.813 68.868 0.036 0.000 1.109 347 T HN 0.513 nan 8.240 nan 0.000 0.514 348 G N 0.629 109.428 108.800 -0.001 0.000 2.576 348 G HA2 0.646 4.607 3.960 0.001 0.000 0.290 348 G HA3 0.646 4.607 3.960 0.001 0.000 0.290 348 G C -3.106 171.752 174.900 -0.070 0.000 1.442 348 G CA -1.162 43.922 45.100 -0.027 0.000 0.792 348 G HN 0.800 nan 8.290 nan 0.000 0.491 349 P HA 0.225 nan 4.420 nan 0.000 0.275 349 P C -1.072 175.970 177.300 -0.430 0.000 1.228 349 P CA -0.421 62.468 63.100 -0.352 0.000 0.786 349 P CB 1.297 32.680 31.700 -0.529 0.000 0.927 350 N N 2.002 120.419 118.700 -0.472 0.000 2.372 350 N HA 0.195 4.935 4.740 0.001 0.000 0.285 350 N C -0.846 174.409 175.510 -0.424 0.000 1.008 350 N CA -0.460 52.414 53.050 -0.293 0.000 0.880 350 N CB 0.649 39.052 38.487 -0.140 0.000 1.239 350 N HN 0.204 nan 8.380 nan 0.000 0.484 351 F N 1.601 121.578 119.950 0.043 0.000 2.730 351 F HA 0.234 4.762 4.527 0.001 0.000 0.295 351 F C 1.909 177.761 175.800 0.088 0.000 1.143 351 F CA -0.367 57.676 58.000 0.071 0.000 1.367 351 F CB 0.457 39.551 39.000 0.156 0.000 0.970 351 F HN 0.418 nan 8.300 nan 0.000 0.514 352 S N -0.960 114.766 115.700 0.044 0.000 2.399 352 S HA -0.193 4.277 4.470 0.001 0.000 0.231 352 S C 1.214 175.751 174.600 -0.104 0.000 1.022 352 S CA 1.271 59.432 58.200 -0.064 0.000 0.983 352 S CB -0.430 62.579 63.200 -0.318 0.000 0.803 352 S HN 0.584 nan 8.310 nan 0.000 0.480 353 H N -0.428 118.701 119.070 0.099 0.000 2.517 353 H HA 0.360 4.917 4.556 0.001 0.000 0.282 353 H C -0.135 175.174 175.328 -0.033 0.000 1.023 353 H CA -0.556 55.514 56.048 0.037 0.000 1.169 353 H CB 0.132 29.902 29.762 0.014 0.000 1.454 353 H HN 0.143 nan 8.280 nan 0.000 0.556 354 L N 1.471 122.667 121.223 -0.045 0.000 2.380 354 L HA 0.287 4.627 4.340 0.001 0.000 0.273 354 L C 0.909 177.454 176.870 -0.542 0.000 1.138 354 L CA -0.159 54.502 54.840 -0.298 0.000 0.832 354 L CB 0.797 42.601 42.059 -0.425 0.000 1.124 354 L HN 0.171 nan 8.230 nan 0.000 0.454 355 G N 4.996 113.587 108.800 -0.349 0.000 2.605 355 G HA2 0.238 4.198 3.960 0.001 0.000 0.301 355 G HA3 0.238 4.198 3.960 0.001 0.000 0.301 355 G C -0.518 174.233 174.900 -0.248 0.000 0.881 355 G CA -0.361 44.605 45.100 -0.223 0.000 1.553 355 G HN 0.408 nan 8.290 nan 0.000 0.483 356 F N 1.632 121.612 119.950 0.049 0.000 2.443 356 F HA 0.432 4.960 4.527 0.001 0.000 0.353 356 F C 1.316 177.140 175.800 0.040 0.000 1.101 356 F CA -0.372 57.657 58.000 0.047 0.000 1.226 356 F CB 1.164 40.192 39.000 0.045 0.000 1.140 356 F HN 0.439 nan 8.300 nan 0.000 0.557 357 G N 0.968 109.902 108.800 0.222 0.000 2.539 357 G HA2 0.399 4.360 3.960 0.001 0.000 0.258 357 G HA3 0.399 4.360 3.960 0.001 0.000 0.258 357 G C 0.768 175.740 174.900 0.120 0.000 1.202 357 G CA -0.203 44.973 45.100 0.126 0.000 0.851 357 G HN 0.909 nan 8.290 nan 0.000 0.556 358 A N 0.213 123.023 122.820 -0.017 0.000 1.972 358 A HA -0.069 4.252 4.320 0.001 0.000 0.219 358 A C 1.595 179.130 177.584 -0.081 0.000 1.169 358 A CA 1.340 53.305 52.037 -0.119 0.000 0.635 358 A CB -0.320 18.477 19.000 -0.338 0.000 0.810 358 A HN 0.649 nan 8.150 nan 0.000 0.446 359 H N -1.004 118.160 119.070 0.157 0.000 2.528 359 H HA 0.138 4.695 4.556 0.001 0.000 0.282 359 H C 0.329 175.723 175.328 0.110 0.000 1.097 359 H CA -0.070 56.027 56.048 0.082 0.000 1.121 359 H CB 0.055 29.843 29.762 0.043 0.000 1.590 359 H HN 0.397 nan 8.280 nan 0.000 0.553 360 D N 0.359 120.942 120.400 0.305 0.000 2.221 360 D HA -0.139 4.502 4.640 0.001 0.000 0.204 360 D C 1.814 178.322 176.300 0.347 0.000 0.982 360 D CA 1.233 55.411 54.000 0.296 0.000 0.857 360 D CB -0.044 40.948 40.800 0.320 0.000 0.934 360 D HN 0.762 nan 8.370 nan 0.000 0.475 361 H N -2.632 116.580 119.070 0.236 0.000 2.551 361 H HA 0.236 4.793 4.556 0.001 0.000 0.271 361 H C -0.097 175.447 175.328 0.360 0.000 0.984 361 H CA -0.263 55.981 56.048 0.327 0.000 1.164 361 H CB 0.366 30.166 29.762 0.063 0.000 1.437 361 H HN -0.207 nan 8.280 nan 0.000 0.550 362 D N 1.200 121.518 120.400 -0.136 0.000 2.477 362 D HA 0.090 4.730 4.640 0.001 0.000 0.239 362 D C 0.363 176.691 176.300 0.048 0.000 1.102 362 D CA -0.480 53.460 54.000 -0.100 0.000 0.901 362 D CB 1.019 41.682 40.800 -0.229 0.000 1.026 362 D HN 0.224 nan 8.370 nan 0.000 0.515 363 L N 3.193 124.488 121.223 0.121 0.000 2.551 363 L HA -0.034 4.307 4.340 0.001 0.000 0.228 363 L C 1.982 178.982 176.870 0.217 0.000 1.153 363 L CA 0.543 55.462 54.840 0.131 0.000 0.851 363 L CB -0.204 41.962 42.059 0.178 0.000 0.959 363 L HN 0.400 nan 8.230 nan 0.000 0.451 364 L N -1.609 119.709 121.223 0.158 0.000 2.375 364 L HA 0.032 4.372 4.340 0.001 0.000 0.215 364 L C 1.693 178.604 176.870 0.068 0.000 1.108 364 L CA 1.417 56.339 54.840 0.136 0.000 0.830 364 L CB 0.014 42.118 42.059 0.076 0.000 0.959 364 L HN 0.193 nan 8.230 nan 0.000 0.457 365 L N -1.361 119.861 121.223 -0.001 0.000 2.840 365 L HA 0.155 4.496 4.340 0.001 0.000 0.249 365 L C 1.409 178.265 176.870 -0.023 0.000 1.119 365 L CA 0.096 54.878 54.840 -0.097 0.000 0.930 365 L CB -0.132 41.692 42.059 -0.392 0.000 1.295 365 L HN 0.256 nan 8.230 nan 0.000 0.534 366 N N 0.043 118.784 118.700 0.067 0.000 2.550 366 N HA -0.164 4.577 4.740 0.001 0.000 0.186 366 N C 1.261 176.866 175.510 0.158 0.000 1.110 366 N CA 0.946 54.073 53.050 0.129 0.000 0.912 366 N CB -0.150 38.422 38.487 0.141 0.000 0.968 366 N HN 0.258 nan 8.380 nan 0.000 0.448 367 F N 0.936 120.871 119.950 -0.024 0.000 2.490 367 F HA 0.331 4.859 4.527 0.001 0.000 0.280 367 F C 0.264 176.060 175.800 -0.006 0.000 1.030 367 F CA -0.456 57.525 58.000 -0.033 0.000 1.367 367 F CB -0.302 38.657 39.000 -0.068 0.000 1.131 367 F HN 0.013 nan 8.300 nan 0.000 0.632 368 N N 1.815 120.564 118.700 0.081 0.000 2.623 368 N HA -0.272 4.468 4.740 0.001 0.000 0.302 368 N C -0.258 175.200 175.510 -0.087 0.000 1.306 368 N CA 0.612 53.667 53.050 0.009 0.000 0.693 368 N CB -0.146 38.338 38.487 -0.005 0.000 1.042 368 N HN 0.431 nan 8.380 nan 0.000 0.511 369 N N 2.043 120.722 118.700 -0.036 0.000 2.160 369 N HA 0.158 4.899 4.740 0.001 0.000 0.226 369 N C 0.891 176.392 175.510 -0.015 0.000 1.256 369 N CA 0.719 53.733 53.050 -0.060 0.000 0.890 369 N CB 1.234 39.684 38.487 -0.061 0.000 1.116 369 N HN 0.774 nan 8.380 nan 0.000 0.517 370 G N -0.556 108.246 108.800 0.003 0.000 3.254 370 G HA2 0.026 3.986 3.960 0.001 0.000 0.219 370 G HA3 0.026 3.986 3.960 0.001 0.000 0.219 370 G C 0.213 175.124 174.900 0.018 0.000 0.964 370 G CA -0.037 45.068 45.100 0.008 0.000 0.823 370 G HN 0.536 nan 8.290 nan 0.000 0.579 371 G N -0.823 107.996 108.800 0.032 0.000 2.634 371 G HA2 0.637 4.598 3.960 0.001 0.000 0.309 371 G HA3 0.637 4.598 3.960 0.001 0.000 0.309 371 G C -1.868 173.061 174.900 0.048 0.000 1.299 371 G CA -0.694 44.426 45.100 0.033 0.000 0.798 371 G HN 0.568 nan 8.290 nan 0.000 0.490 372 L N 1.257 122.504 121.223 0.041 0.000 2.379 372 L HA 0.578 4.919 4.340 0.001 0.000 0.269 372 L C -1.924 174.978 176.870 0.053 0.000 1.084 372 L CA -1.727 53.140 54.840 0.046 0.000 0.802 372 L CB 1.173 43.246 42.059 0.024 0.000 1.175 372 L HN 0.239 nan 8.230 nan 0.000 0.448 373 P HA 0.291 nan 4.420 nan 0.000 0.274 373 P C -0.757 176.516 177.300 -0.044 0.000 1.231 373 P CA -0.205 62.911 63.100 0.027 0.000 0.790 373 P CB 0.537 32.248 31.700 0.017 0.000 0.951 374 I N 1.538 122.065 120.570 -0.071 0.000 2.342 374 I HA 0.605 4.776 4.170 0.001 0.000 0.291 374 I C 0.917 176.952 176.117 -0.136 0.000 1.010 374 I CA 0.603 61.857 61.300 -0.078 0.000 1.308 374 I CB 0.495 38.463 38.000 -0.052 0.000 1.400 374 I HN 0.533 nan 8.210 nan 0.000 0.488 375 G N 4.555 113.285 108.800 -0.118 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 -1.432 173.402 174.900 -0.111 0.000 1.367 375 G CA -1.025 43.989 45.100 -0.142 0.000 0.951 375 G HN 0.538 nan 8.290 nan 0.000 0.615 376 E N 0.865 120.997 120.200 -0.113 0.000 2.220 376 E HA 0.260 4.611 4.350 0.001 0.000 0.272 376 E C 0.302 176.869 176.600 -0.055 0.000 1.099 376 E CA -0.047 56.309 56.400 -0.075 0.000 0.907 376 E CB 0.609 30.259 29.700 -0.083 0.000 1.022 376 E HN 0.369 nan 8.360 nan 0.000 0.428 377 R N 3.596 124.084 120.500 -0.020 0.000 2.404 377 R HA 0.215 4.556 4.340 0.001 0.000 0.315 377 R C 0.241 176.574 176.300 0.056 0.000 1.032 377 R CA 0.187 56.294 56.100 0.012 0.000 0.992 377 R CB -0.326 29.984 30.300 0.017 0.000 0.959 377 R HN 0.528 nan 8.270 nan 0.000 0.428 378 I N -0.885 119.741 120.570 0.094 0.000 2.865 378 I HA 0.552 4.723 4.170 0.001 0.000 0.302 378 I C -0.662 175.579 176.117 0.208 0.000 1.140 378 I CA -1.295 60.110 61.300 0.175 0.000 1.021 378 I CB 2.074 40.233 38.000 0.265 0.000 1.233 378 I HN 0.371 nan 8.210 nan 0.000 0.427 379 I N 4.270 124.980 120.570 0.234 0.000 2.378 379 I HA 0.423 4.594 4.170 0.001 0.000 0.291 379 I C -0.759 175.549 176.117 0.318 0.000 0.992 379 I CA -0.995 60.448 61.300 0.239 0.000 1.154 379 I CB 1.999 40.095 38.000 0.159 0.000 1.315 379 I HN 0.319 nan 8.210 nan 0.000 0.448 380 V N 6.364 126.511 119.914 0.389 0.000 2.328 380 V HA 0.753 4.873 4.120 0.001 0.000 0.278 380 V C 0.158 176.494 176.094 0.404 0.000 1.021 380 V CA -0.240 62.339 62.300 0.465 0.000 0.838 380 V CB 1.125 33.291 31.823 0.572 0.000 0.999 380 V HN 0.845 nan 8.190 nan 0.000 0.447 381 A N 3.759 126.694 122.820 0.190 0.000 2.527 381 A HA 1.079 5.400 4.320 0.001 0.000 0.293 381 A C 0.002 177.412 177.584 -0.291 0.000 1.117 381 A CA -0.046 51.891 52.037 -0.167 0.000 0.723 381 A CB 2.247 21.198 19.000 -0.082 0.000 1.313 381 A HN 1.374 nan 8.150 nan 0.000 0.411 382 G N -0.394 108.025 108.800 -0.635 0.000 2.335 382 G HA2 0.537 4.497 3.960 0.001 0.000 0.291 382 G HA3 0.537 4.497 3.960 0.001 0.000 0.291 382 G C -1.573 173.204 174.900 -0.205 0.000 1.261 382 G CA -0.597 44.336 45.100 -0.279 0.000 0.871 382 G HN 0.794 nan 8.290 nan 0.000 0.491 383 R N -0.845 119.604 120.500 -0.085 0.000 2.686 383 R HA 0.646 4.987 4.340 0.001 0.000 0.283 383 R C -1.476 174.794 176.300 -0.050 0.000 0.978 383 R CA -0.592 55.381 56.100 -0.212 0.000 0.897 383 R CB 2.385 32.380 30.300 -0.507 0.000 1.192 383 R HN 0.405 nan 8.270 nan 0.000 0.457 384 V N 5.306 125.204 119.914 -0.027 0.000 2.328 384 V HA 0.349 4.470 4.120 0.001 0.000 0.278 384 V C 0.133 176.197 176.094 -0.050 0.000 1.021 384 V CA -0.536 61.759 62.300 -0.010 0.000 0.838 384 V CB 1.068 32.919 31.823 0.048 0.000 0.999 384 V HN 0.570 nan 8.190 nan 0.000 0.447 385 V N 1.664 121.545 119.914 -0.055 0.000 3.158 385 V HA 0.857 4.977 4.120 0.001 0.000 0.315 385 V C -0.488 175.604 176.094 -0.003 0.000 1.148 385 V CA -0.792 61.487 62.300 -0.036 0.000 1.042 385 V CB 2.261 34.052 31.823 -0.054 0.000 1.101 385 V HN 0.737 nan 8.190 nan 0.000 0.448 386 D N 0.017 120.435 120.400 0.030 0.000 2.549 386 D HA 0.271 4.912 4.640 0.001 0.000 0.270 386 D C 0.700 177.000 176.300 -0.000 0.000 1.181 386 D CA -0.490 53.541 54.000 0.053 0.000 1.070 386 D CB 1.139 42.020 40.800 0.136 0.000 1.154 386 D HN 0.597 nan 8.370 nan 0.000 0.602 387 Q N -1.422 118.339 119.800 -0.065 0.000 2.364 387 Q HA -0.101 4.239 4.340 0.001 0.000 0.207 387 Q C 0.972 176.810 176.000 -0.269 0.000 0.970 387 Q CA 1.041 56.718 55.803 -0.210 0.000 0.888 387 Q CB -0.225 28.321 28.738 -0.319 0.000 0.951 387 Q HN 0.523 nan 8.270 nan 0.000 0.469 388 Y N -1.141 119.146 120.300 -0.022 0.000 2.482 388 Y HA 0.150 4.701 4.550 0.002 0.000 0.270 388 Y C 1.609 177.493 175.900 -0.026 0.000 1.152 388 Y CA 0.307 58.392 58.100 -0.025 0.000 1.292 388 Y CB 0.850 39.295 38.460 -0.023 0.000 1.070 388 Y HN 0.204 nan 8.280 nan 0.000 0.528 389 G N 0.601 109.452 108.800 0.086 0.000 2.175 389 G HA2 -0.312 3.649 3.960 0.001 0.000 0.244 389 G HA3 -0.312 3.649 3.960 0.001 0.000 0.244 389 G C 0.307 175.229 174.900 0.036 0.000 0.982 389 G CA -0.043 45.080 45.100 0.038 0.000 0.641 389 G HN 0.300 nan 8.290 nan 0.000 0.527 390 K N 1.442 121.884 120.400 0.070 0.000 2.368 390 K HA 0.420 4.741 4.320 0.001 0.000 0.282 390 K C -2.242 174.370 176.600 0.020 0.000 1.035 390 K CA -1.585 54.727 56.287 0.043 0.000 0.973 390 K CB 0.767 33.300 32.500 0.056 0.000 0.957 390 K HN 0.063 nan 8.250 nan 0.000 0.474 391 P HA -0.010 nan 4.420 nan 0.000 0.272 391 P C -1.144 176.156 177.300 0.000 0.000 1.223 391 P CA -0.399 62.682 63.100 -0.032 0.000 0.784 391 P CB 0.743 32.412 31.700 -0.051 0.000 0.923 392 V N 4.759 124.674 119.914 0.002 0.000 2.275 392 V HA 0.275 4.395 4.120 0.001 0.000 0.272 392 V C -1.818 174.296 176.094 0.032 0.000 1.028 392 V CA -1.662 60.658 62.300 0.034 0.000 0.810 392 V CB 0.710 32.564 31.823 0.052 0.000 1.043 392 V HN 0.581 nan 8.190 nan 0.000 0.453 393 P HA 0.278 nan 4.420 nan 0.000 0.279 393 P C -0.103 177.226 177.300 0.048 0.000 1.252 393 P CA -0.362 62.759 63.100 0.035 0.000 0.811 393 P CB 0.533 32.250 31.700 0.029 0.000 1.035 394 N N -2.548 116.180 118.700 0.046 0.000 2.716 394 N HA -0.157 4.583 4.740 0.001 0.000 0.250 394 N C -0.235 175.336 175.510 0.101 0.000 1.033 394 N CA 1.026 54.111 53.050 0.058 0.000 0.727 394 N CB -1.644 36.868 38.487 0.041 0.000 0.950 394 N HN 0.448 nan 8.380 nan 0.000 0.541 395 T N 0.019 114.634 114.554 0.103 0.000 2.929 395 T HA 0.576 4.926 4.350 0.001 0.000 0.284 395 T C -0.482 174.306 174.700 0.146 0.000 1.014 395 T CA -0.728 61.458 62.100 0.144 0.000 1.051 395 T CB 1.016 69.951 68.868 0.113 0.000 1.028 395 T HN 0.199 nan 8.240 nan 0.000 0.485 396 L N 5.013 126.352 121.223 0.193 0.000 2.265 396 L HA 0.597 4.938 4.340 0.001 0.000 0.288 396 L C -1.034 175.882 176.870 0.077 0.000 1.058 396 L CA -0.123 54.782 54.840 0.108 0.000 0.809 396 L CB 0.778 42.816 42.059 -0.036 0.000 1.179 396 L HN 0.360 nan 8.230 nan 0.000 0.429 397 V N 5.373 125.335 119.914 0.080 0.000 2.350 397 V HA 0.458 4.578 4.120 0.001 0.000 0.285 397 V C -0.184 176.019 176.094 0.183 0.000 1.014 397 V CA -0.643 61.730 62.300 0.122 0.000 0.831 397 V CB 1.205 33.072 31.823 0.072 0.000 1.000 397 V HN 0.754 nan 8.190 nan 0.000 0.433 398 E N 4.972 125.230 120.200 0.095 0.000 2.207 398 E HA 0.816 5.166 4.350 0.001 0.000 0.270 398 E C -0.659 175.866 176.600 -0.125 0.000 0.927 398 E CA -0.815 55.616 56.400 0.052 0.000 0.799 398 E CB 2.338 32.085 29.700 0.079 0.000 1.172 398 E HN 0.729 nan 8.360 nan 0.000 0.404 399 M N 0.558 120.008 119.600 -0.251 0.000 2.484 399 M HA 0.703 5.184 4.480 0.001 0.000 0.289 399 M C -1.961 174.307 176.300 -0.054 0.000 1.206 399 M CA -0.700 54.321 55.300 -0.465 0.000 0.892 399 M CB 1.203 33.025 32.600 -1.297 0.000 1.712 399 M HN 0.559 nan 8.290 nan 0.000 0.462 400 W N 1.138 122.262 121.300 -0.293 0.000 3.107 400 W HA 0.865 5.527 4.660 0.002 0.000 0.331 400 W C -1.598 174.892 176.519 -0.049 0.000 1.204 400 W CA -0.462 56.775 57.345 -0.180 0.000 1.184 400 W CB 0.943 30.303 29.460 -0.166 0.000 1.421 400 W HN 1.172 nan 8.180 nan 0.000 0.544 401 Q N 1.615 121.478 119.800 0.105 0.000 2.737 401 Q HA 0.818 5.159 4.340 0.001 0.000 0.307 401 Q C -1.418 174.671 176.000 0.148 0.000 0.905 401 Q CA -1.264 54.586 55.803 0.078 0.000 0.753 401 Q CB 1.511 30.275 28.738 0.043 0.000 1.463 401 Q HN 0.881 nan 8.270 nan 0.000 0.455 402 A N 0.801 123.694 122.820 0.122 0.000 2.248 402 A HA 0.651 4.972 4.320 0.001 0.000 0.316 402 A C -0.355 177.349 177.584 0.200 0.000 1.101 402 A CA -0.202 51.914 52.037 0.132 0.000 0.875 402 A CB 0.283 19.326 19.000 0.071 0.000 1.207 402 A HN 0.821 nan 8.150 nan 0.000 0.504 403 N N -0.628 118.153 118.700 0.135 0.000 2.374 403 N HA 0.379 5.120 4.740 0.001 0.000 0.284 403 N C 0.884 176.311 175.510 -0.138 0.000 1.280 403 N CA 0.229 53.230 53.050 -0.082 0.000 0.963 403 N CB -0.029 38.455 38.487 -0.006 0.000 1.141 403 N HN 0.624 nan 8.380 nan 0.000 0.565 404 A N -1.667 121.024 122.820 -0.216 0.000 2.125 404 A HA 0.071 4.391 4.320 0.001 0.000 0.219 404 A C 1.737 179.297 177.584 -0.040 0.000 1.156 404 A CA 1.552 53.500 52.037 -0.148 0.000 0.671 404 A CB -1.379 17.522 19.000 -0.164 0.000 0.794 404 A HN 0.817 nan 8.150 nan 0.000 0.459 405 G N -2.606 106.200 108.800 0.009 0.000 3.126 405 G HA2 0.392 4.353 3.960 0.001 0.000 0.224 405 G HA3 0.392 4.353 3.960 0.001 0.000 0.224 405 G C 1.029 176.081 174.900 0.253 0.000 1.142 405 G CA 0.464 45.620 45.100 0.092 0.000 0.759 405 G HN 1.566 nan 8.290 nan 0.000 0.550 406 G N -0.367 108.572 108.800 0.232 0.000 2.141 406 G HA2 -0.233 3.728 3.960 0.001 0.000 0.231 406 G HA3 -0.233 3.728 3.960 0.001 0.000 0.231 406 G C 0.299 175.338 174.900 0.230 0.000 0.984 406 G CA 0.155 45.474 45.100 0.366 0.000 0.660 406 G HN 0.659 nan 8.290 nan 0.000 0.525 407 R N 1.120 121.711 120.500 0.152 0.000 2.229 407 R HA 0.630 4.970 4.340 0.001 0.000 0.328 407 R C 0.068 176.371 176.300 0.006 0.000 1.009 407 R CA -0.388 55.757 56.100 0.074 0.000 0.864 407 R CB 0.422 30.749 30.300 0.045 0.000 1.085 407 R HN 0.377 nan 8.270 nan 0.000 0.453 408 E N 2.146 122.307 120.200 -0.064 0.000 2.277 408 E HA 0.229 4.580 4.350 0.001 0.000 0.274 408 E C -0.522 176.076 176.600 -0.004 0.000 1.022 408 E CA -0.662 55.714 56.400 -0.039 0.000 0.853 408 E CB 1.183 30.829 29.700 -0.090 0.000 1.086 408 E HN 0.337 nan 8.360 nan 0.000 0.397 409 R N 3.281 123.770 120.500 -0.019 0.000 3.268 409 R HA 0.056 4.396 4.340 0.001 0.000 0.217 409 R C -0.920 175.388 176.300 0.014 0.000 1.568 409 R CA 0.127 56.200 56.100 -0.044 0.000 1.322 409 R CB -0.323 29.877 30.300 -0.166 0.000 1.280 409 R HN 0.448 nan 8.270 nan 0.000 0.667 410 H N 1.041 120.075 119.070 -0.060 0.000 3.046 410 H HA 0.141 4.698 4.556 0.001 0.000 0.363 410 H C -0.152 175.157 175.328 -0.032 0.000 1.203 410 H CA -0.637 55.381 56.048 -0.051 0.000 1.169 410 H CB 1.756 31.485 29.762 -0.056 0.000 1.851 410 H HN 0.134 nan 8.280 nan 0.000 0.546 411 K N 1.664 122.075 120.400 0.018 0.000 2.097 411 K HA -0.034 4.287 4.320 0.001 0.000 0.206 411 K C 1.351 178.058 176.600 0.178 0.000 1.049 411 K CA 1.598 57.930 56.287 0.075 0.000 0.933 411 K CB -0.023 32.463 32.500 -0.023 0.000 0.717 411 K HN 0.543 nan 8.250 nan 0.000 0.442 412 N N 0.383 119.300 118.700 0.363 0.000 2.494 412 N HA -0.091 4.650 4.740 0.001 0.000 0.182 412 N C -0.293 175.256 175.510 0.066 0.000 1.076 412 N CA 0.118 53.258 53.050 0.151 0.000 0.908 412 N CB 0.142 38.671 38.487 0.070 0.000 0.967 412 N HN 0.076 nan 8.380 nan 0.000 0.449 413 D N 1.032 121.476 120.400 0.073 0.000 2.422 413 D HA 0.082 4.723 4.640 0.001 0.000 0.227 413 D C -0.035 176.303 176.300 0.063 0.000 1.190 413 D CA -0.215 53.805 54.000 0.033 0.000 0.905 413 D CB 0.342 41.140 40.800 -0.004 0.000 1.034 413 D HN -0.091 nan 8.370 nan 0.000 0.507 414 R N 3.265 123.809 120.500 0.074 0.000 2.702 414 R HA 0.061 4.401 4.340 0.001 0.000 0.314 414 R C -0.226 176.149 176.300 0.125 0.000 1.152 414 R CA -0.639 55.507 56.100 0.077 0.000 1.097 414 R CB -1.007 29.329 30.300 0.060 0.000 1.343 414 R HN 0.416 nan 8.270 nan 0.000 0.575 415 Y N 2.045 122.339 120.300 -0.010 0.000 2.425 415 Y HA -0.015 4.536 4.550 0.001 0.000 0.331 415 Y C 1.569 177.477 175.900 0.013 0.000 1.157 415 Y CA -1.043 57.056 58.100 -0.002 0.000 1.372 415 Y CB 0.768 39.219 38.460 -0.015 0.000 1.253 415 Y HN 0.182 nan 8.280 nan 0.000 0.536 416 L N 3.289 124.380 121.223 -0.220 0.000 2.642 416 L HA 0.244 4.585 4.340 0.001 0.000 0.236 416 L C 0.754 177.379 176.870 -0.409 0.000 1.169 416 L CA 0.552 55.234 54.840 -0.264 0.000 0.851 416 L CB -0.788 41.205 42.059 -0.110 0.000 0.968 416 L HN 0.601 nan 8.230 nan 0.000 0.453 417 A N 2.117 124.465 122.820 -0.786 0.000 2.409 417 A HA 0.532 4.852 4.320 0.001 0.000 0.262 417 A C -1.988 175.451 177.584 -0.242 0.000 1.113 417 A CA -1.317 50.422 52.037 -0.496 0.000 0.790 417 A CB -0.323 18.343 19.000 -0.556 0.000 1.046 417 A HN 0.214 nan 8.150 nan 0.000 0.496 418 P HA 0.192 nan 4.420 nan 0.000 0.272 418 P C -0.374 176.904 177.300 -0.037 0.000 1.240 418 P CA -0.166 62.893 63.100 -0.069 0.000 0.791 418 P CB 0.656 32.328 31.700 -0.046 0.000 0.978 419 L N 0.818 122.034 121.223 -0.012 0.000 2.439 419 L HA 0.251 4.592 4.340 0.001 0.000 0.261 419 L C 0.935 177.821 176.870 0.026 0.000 1.153 419 L CA -0.183 54.663 54.840 0.010 0.000 0.808 419 L CB 0.303 42.371 42.059 0.015 0.000 1.126 419 L HN 0.354 nan 8.230 nan 0.000 0.460 420 D N 2.833 123.263 120.400 0.050 0.000 2.373 420 D HA 0.192 4.833 4.640 0.001 0.000 0.227 420 D C -1.642 174.730 176.300 0.120 0.000 1.091 420 D CA -1.958 52.087 54.000 0.074 0.000 0.840 420 D CB 1.689 42.536 40.800 0.079 0.000 1.060 420 D HN 0.197 nan 8.370 nan 0.000 0.502 421 P HA -0.096 nan 4.420 nan 0.000 0.223 421 P C -0.004 177.490 177.300 0.322 0.000 1.144 421 P CA 0.834 64.055 63.100 0.201 0.000 0.783 421 P CB 0.353 32.128 31.700 0.126 0.000 0.771 422 N N -1.961 116.908 118.700 0.283 0.000 2.204 422 N HA 0.190 4.931 4.740 0.001 0.000 0.219 422 N C -0.597 175.164 175.510 0.418 0.000 1.151 422 N CA -0.285 52.972 53.050 0.344 0.000 0.867 422 N CB 0.146 38.751 38.487 0.197 0.000 1.043 422 N HN 0.082 nan 8.380 nan 0.000 0.516 423 F N -0.719 119.261 119.950 0.049 0.000 2.547 423 F HA 0.557 5.084 4.527 0.001 0.000 0.316 423 F C 0.935 176.328 175.800 -0.679 0.000 1.121 423 F CA -0.852 57.045 58.000 -0.172 0.000 0.911 423 F CB 1.609 40.542 39.000 -0.111 0.000 1.179 423 F HN -0.079 nan 8.300 nan 0.000 0.443 424 G N 1.558 109.559 108.800 -1.332 0.000 2.662 424 G HA2 0.371 4.332 3.960 0.001 0.000 0.207 424 G HA3 0.371 4.332 3.960 0.001 0.000 0.207 424 G C 0.953 175.266 174.900 -0.978 0.000 1.154 424 G CA 0.262 44.581 45.100 -1.302 0.000 0.837 424 G HN 1.626 nan 8.290 nan 0.000 0.580 425 G N -1.261 106.790 108.800 -1.249 0.000 2.138 425 G HA2 -0.063 3.898 3.960 0.001 0.000 0.193 425 G HA3 -0.063 3.898 3.960 0.001 0.000 0.193 425 G C -0.153 174.571 174.900 -0.294 0.000 0.998 425 G CA 0.039 44.692 45.100 -0.744 0.000 0.668 425 G HN 1.010 nan 8.290 nan 0.000 0.516 426 V N -0.268 119.484 119.914 -0.270 0.000 2.680 426 V HA 0.972 5.092 4.120 0.001 0.000 0.309 426 V C 0.612 176.657 176.094 -0.080 0.000 1.052 426 V CA -0.061 62.170 62.300 -0.113 0.000 0.908 426 V CB 1.832 33.605 31.823 -0.084 0.000 1.001 426 V HN 1.191 nan 8.190 nan 0.000 0.431 427 G N 3.293 112.050 108.800 -0.072 0.000 2.718 427 G HA2 0.829 4.790 3.960 0.001 0.000 0.295 427 G HA3 0.829 4.790 3.960 0.001 0.000 0.295 427 G C -1.263 173.710 174.900 0.123 0.000 1.421 427 G CA -0.888 44.223 45.100 0.018 0.000 0.902 427 G HN 0.914 nan 8.290 nan 0.000 0.501 431 T N -0.150 114.390 114.554 -0.024 0.000 2.926 431 T HA 0.468 4.819 4.350 0.001 0.000 0.307 431 T C 0.177 174.888 174.700 0.017 0.000 1.059 431 T CA -0.027 62.093 62.100 0.034 0.000 1.122 431 T CB 0.519 69.434 68.868 0.079 0.000 0.972 431 T HN 0.667 nan 8.240 nan 0.000 0.545 432 D N 1.602 122.027 120.400 0.041 0.000 2.440 432 D HA 0.202 4.843 4.640 0.001 0.000 0.269 432 D C 1.381 177.712 176.300 0.051 0.000 1.249 432 D CA -0.730 53.294 54.000 0.040 0.000 1.055 432 D CB -0.283 40.549 40.800 0.052 0.000 1.104 432 D HN 0.375 nan 8.370 nan 0.000 0.561 433 S N -1.185 114.546 115.700 0.051 0.000 2.400 433 S HA -0.140 4.331 4.470 0.001 0.000 0.232 433 S C 0.851 175.481 174.600 0.050 0.000 1.025 433 S CA 1.210 59.438 58.200 0.045 0.000 0.993 433 S CB -0.314 62.911 63.200 0.042 0.000 0.808 433 S HN 0.481 nan 8.310 nan 0.000 0.478 434 D N -0.254 120.197 120.400 0.085 0.000 2.363 434 D HA 0.260 4.900 4.640 0.001 0.000 0.214 434 D C 1.247 177.493 176.300 -0.089 0.000 1.093 434 D CA 0.489 54.528 54.000 0.065 0.000 0.837 434 D CB 0.553 41.483 40.800 0.216 0.000 0.948 434 D HN 0.474 nan 8.370 nan 0.000 0.507 435 G N 1.049 109.820 108.800 -0.048 0.000 2.143 435 G HA2 -0.298 3.663 3.960 0.001 0.000 0.249 435 G HA3 -0.298 3.663 3.960 0.001 0.000 0.249 435 G C -0.013 174.810 174.900 -0.128 0.000 0.981 435 G CA -0.163 44.877 45.100 -0.100 0.000 0.665 435 G HN 0.329 nan 8.290 nan 0.000 0.528 436 Y N 0.139 120.456 120.300 0.028 0.000 2.299 436 Y HA 0.563 5.113 4.550 0.001 0.000 0.326 436 Y C 0.739 176.649 175.900 0.017 0.000 1.164 436 Y CA -0.258 57.836 58.100 -0.010 0.000 1.234 436 Y CB 0.687 39.109 38.460 -0.064 0.000 1.219 436 Y HN 0.415 nan 8.280 nan 0.000 0.497 437 Y N -0.584 119.791 120.300 0.125 0.000 2.570 437 Y HA 0.839 5.389 4.550 0.001 0.000 0.345 437 Y C -0.952 174.928 175.900 -0.034 0.000 1.014 437 Y CA -1.588 56.492 58.100 -0.032 0.000 1.063 437 Y CB 1.767 40.211 38.460 -0.027 0.000 1.272 437 Y HN 0.446 nan 8.280 nan 0.000 0.477 438 S N 1.527 117.133 115.700 -0.157 0.000 2.566 438 S HA 0.747 5.218 4.470 0.001 0.000 0.273 438 S C -1.786 172.725 174.600 -0.149 0.000 1.157 438 S CA -0.716 57.419 58.200 -0.107 0.000 0.938 438 S CB 0.572 63.748 63.200 -0.039 0.000 1.087 438 S HN 0.651 nan 8.310 nan 0.000 0.474 439 F N 1.239 121.388 119.950 0.332 0.000 2.563 439 F HA 0.659 5.186 4.527 0.001 0.000 0.316 439 F C 0.438 176.369 175.800 0.218 0.000 1.076 439 F CA -0.844 57.333 58.000 0.294 0.000 0.921 439 F CB 2.209 41.384 39.000 0.292 0.000 1.209 439 F HN 0.560 nan 8.300 nan 0.000 0.462 440 R N 1.940 122.659 120.500 0.365 0.000 2.439 440 R HA 0.627 4.968 4.340 0.001 0.000 0.310 440 R C -1.044 175.392 176.300 0.226 0.000 0.955 440 R CA 0.014 56.254 56.100 0.233 0.000 0.853 440 R CB 1.887 32.266 30.300 0.132 0.000 1.171 440 R HN 0.883 nan 8.270 nan 0.000 0.449 441 T N 2.912 117.595 114.554 0.215 0.000 2.626 441 T HA 0.542 4.893 4.350 0.001 0.000 0.299 441 T C -1.308 173.455 174.700 0.106 0.000 1.181 441 T CA -0.620 61.607 62.100 0.212 0.000 1.053 441 T CB 0.828 69.839 68.868 0.239 0.000 1.566 441 T HN 0.495 nan 8.240 nan 0.000 0.486 442 I N 0.017 120.585 120.570 -0.005 0.000 2.562 442 I HA 0.655 4.826 4.170 0.001 0.000 0.301 442 I C -0.129 175.886 176.117 -0.169 0.000 1.003 442 I CA -1.040 60.170 61.300 -0.151 0.000 1.127 442 I CB 1.295 39.093 38.000 -0.337 0.000 1.304 442 I HN 0.524 nan 8.210 nan 0.000 0.446 443 K N 5.968 126.248 120.400 -0.201 0.000 2.412 443 K HA 0.270 4.590 4.320 0.001 0.000 0.284 443 K C -2.208 174.211 176.600 -0.301 0.000 1.046 443 K CA -1.343 54.740 56.287 -0.340 0.000 0.999 443 K CB 0.407 32.616 32.500 -0.484 0.000 0.941 443 K HN 0.514 nan 8.250 nan 0.000 0.474 444 P HA 0.076 nan 4.420 nan 0.000 0.272 444 P C -0.316 176.907 177.300 -0.129 0.000 1.223 444 P CA -0.356 62.660 63.100 -0.139 0.000 0.784 444 P CB 1.059 32.717 31.700 -0.070 0.000 0.923 445 G N 1.610 110.393 108.800 -0.028 0.000 2.461 445 G HA2 0.562 4.523 3.960 0.001 0.000 0.329 445 G HA3 0.562 4.523 3.960 0.001 0.000 0.329 445 G C -2.617 172.361 174.900 0.130 0.000 1.170 445 G CA -1.662 43.457 45.100 0.031 0.000 0.935 445 G HN 0.354 nan 8.290 nan 0.000 0.492 446 P HA 0.269 nan 4.420 nan 0.000 0.272 446 P C -1.498 176.020 177.300 0.363 0.000 1.240 446 P CA 0.036 63.243 63.100 0.179 0.000 0.791 446 P CB 0.698 32.522 31.700 0.206 0.000 0.978 447 Y N -2.461 117.957 120.300 0.197 0.000 2.571 447 Y HA 0.685 5.236 4.550 0.002 0.000 0.341 447 Y C -3.069 172.587 175.900 -0.407 0.000 1.076 447 Y CA -3.187 54.822 58.100 -0.152 0.000 1.029 447 Y CB 0.785 39.116 38.460 -0.216 0.000 1.308 447 Y HN 0.190 nan 8.280 nan 0.000 0.461 448 P HA 0.300 nan 4.420 nan 0.000 0.281 448 P C -1.284 175.935 177.300 -0.134 0.000 1.264 448 P CA -0.007 62.562 63.100 -0.885 0.000 0.824 448 P CB 1.750 32.585 31.700 -1.442 0.000 1.092 449 W N -0.157 120.921 121.300 -0.371 0.000 3.213 449 W HA 0.399 5.059 4.660 0.000 0.000 0.318 449 W C -1.119 175.320 176.519 -0.134 0.000 1.248 449 W CA -1.129 56.120 57.345 -0.160 0.000 1.187 449 W CB 0.400 29.837 29.460 -0.039 0.000 1.403 449 W HN 0.230 nan 8.180 nan 0.000 0.556 450 R N 2.861 123.317 120.500 -0.073 0.000 2.609 450 R HA 0.117 4.457 4.340 0.001 0.000 0.271 450 R C -0.184 175.920 176.300 -0.328 0.000 1.403 450 R CA 0.245 56.228 56.100 -0.196 0.000 1.138 450 R CB 0.114 30.372 30.300 -0.070 0.000 1.142 450 R HN 0.554 nan 8.270 nan 0.000 0.559 451 N N 0.958 119.275 118.700 -0.637 0.000 3.153 451 N HA 0.144 4.885 4.740 0.001 0.000 0.177 451 N C 0.461 175.721 175.510 -0.416 0.000 1.389 451 N CA 0.254 52.901 53.050 -0.672 0.000 1.117 451 N CB 0.273 37.908 38.487 -1.421 0.000 1.201 451 N HN 0.371 nan 8.380 nan 0.000 0.503 452 G N -0.275 108.265 108.800 -0.434 0.000 2.580 452 G HA2 0.331 4.292 3.960 0.001 0.000 0.278 452 G HA3 0.331 4.292 3.960 0.001 0.000 0.278 452 G C -1.804 172.964 174.900 -0.219 0.000 1.212 452 G CA -0.731 44.223 45.100 -0.244 0.000 0.939 452 G HN 0.325 nan 8.290 nan 0.000 0.513 453 P HA -0.008 nan 4.420 nan 0.000 0.223 453 P C 0.545 177.801 177.300 -0.073 0.000 1.151 453 P CA 0.978 64.022 63.100 -0.094 0.000 0.787 453 P CB 0.378 32.049 31.700 -0.049 0.000 0.788 454 N N -0.220 118.449 118.700 -0.050 0.000 2.646 454 N HA 0.080 4.821 4.740 0.001 0.000 0.303 454 N C -1.423 174.139 175.510 0.088 0.000 1.921 454 N CA -0.180 52.904 53.050 0.056 0.000 0.872 454 N CB -0.261 38.309 38.487 0.138 0.000 1.327 454 N HN -0.251 nan 8.380 nan 0.000 0.492 455 D N 0.255 120.572 120.400 -0.139 0.000 2.198 455 D HA 0.321 4.962 4.640 0.001 0.000 0.245 455 D C -0.645 175.604 176.300 -0.084 0.000 1.079 455 D CA 0.193 54.129 54.000 -0.106 0.000 0.854 455 D CB 0.672 41.214 40.800 -0.430 0.000 1.148 455 D HN 0.220 nan 8.370 nan 0.000 0.456 456 W N 2.107 123.500 121.300 0.155 0.000 2.683 456 W HA 0.342 5.003 4.660 0.001 0.000 0.329 456 W C 0.306 176.885 176.519 0.101 0.000 1.037 456 W CA -0.880 56.553 57.345 0.146 0.000 1.232 456 W CB 1.141 30.624 29.460 0.038 0.000 1.390 456 W HN -0.103 nan 8.180 nan 0.000 0.465 457 R N 2.931 123.469 120.500 0.063 0.000 2.438 457 R HA 0.352 4.693 4.340 0.001 0.000 0.287 457 R C -2.192 174.077 176.300 -0.051 0.000 1.077 457 R CA -2.158 53.811 56.100 -0.218 0.000 1.034 457 R CB 0.004 29.853 30.300 -0.752 0.000 0.993 457 R HN 0.133 nan 8.270 nan 0.000 0.459 458 P HA 0.103 nan 4.420 nan 0.000 0.274 458 P C -0.836 176.585 177.300 0.202 0.000 1.256 458 P CA -0.418 62.753 63.100 0.119 0.000 0.795 458 P CB 0.504 32.275 31.700 0.118 0.000 1.038 459 A N 1.790 124.712 122.820 0.171 0.000 2.491 459 A HA 0.352 4.673 4.320 0.001 0.000 0.261 459 A C 0.230 177.966 177.584 0.253 0.000 1.101 459 A CA 0.461 52.573 52.037 0.125 0.000 0.772 459 A CB -0.909 18.114 19.000 0.037 0.000 1.043 459 A HN 0.735 nan 8.150 nan 0.000 0.501 460 H N 0.141 119.224 119.070 0.023 0.000 3.008 460 H HA 0.702 5.258 4.556 0.001 0.000 0.354 460 H C -1.861 173.325 175.328 -0.237 0.000 1.252 460 H CA -1.226 54.670 56.048 -0.253 0.000 1.117 460 H CB 1.190 30.577 29.762 -0.625 0.000 1.857 460 H HN 0.427 nan 8.280 nan 0.000 0.547 461 I N 2.286 122.662 120.570 -0.323 0.000 2.466 461 I HA 0.180 4.351 4.170 0.001 0.000 0.289 461 I C -0.165 175.722 176.117 -0.383 0.000 1.026 461 I CA -0.666 60.466 61.300 -0.281 0.000 1.078 461 I CB 1.892 39.807 38.000 -0.142 0.000 1.249 461 I HN 0.459 nan 8.210 nan 0.000 0.429 462 H N 5.767 124.476 119.070 -0.603 0.000 2.610 462 H HA 0.334 4.891 4.556 0.002 0.000 0.336 462 H C -1.170 173.669 175.328 -0.815 0.000 1.087 462 H CA 0.208 55.719 56.048 -0.895 0.000 1.405 462 H CB 1.295 29.896 29.762 -1.935 0.000 1.460 462 H HN 0.295 nan 8.280 nan 0.000 0.538 463 F N 0.272 119.949 119.950 -0.455 0.000 2.520 463 F HA 0.408 4.936 4.527 0.002 0.000 0.322 463 F C 0.595 176.377 175.800 -0.029 0.000 1.103 463 F CA -0.572 57.309 58.000 -0.197 0.000 0.926 463 F CB 2.316 41.281 39.000 -0.059 0.000 1.154 463 F HN 0.549 nan 8.300 nan 0.000 0.453 464 G N 4.046 112.980 108.800 0.223 0.000 2.644 464 G HA2 0.663 4.624 3.960 0.001 0.000 0.300 464 G HA3 0.663 4.624 3.960 0.001 0.000 0.300 464 G C -1.656 173.358 174.900 0.191 0.000 1.395 464 G CA -0.440 44.810 45.100 0.251 0.000 0.964 464 G HN 0.404 nan 8.290 nan 0.000 0.511 465 I N 1.937 122.608 120.570 0.167 0.000 2.436 465 I HA 0.276 4.447 4.170 0.001 0.000 0.289 465 I C 1.304 177.489 176.117 0.113 0.000 1.010 465 I CA -0.622 60.757 61.300 0.131 0.000 1.098 465 I CB 2.090 40.158 38.000 0.112 0.000 1.266 465 I HN 0.535 nan 8.210 nan 0.000 0.434 466 S N 4.088 119.863 115.700 0.125 0.000 2.325 466 S HA 0.429 4.900 4.470 0.001 0.000 0.214 466 S C 1.137 175.801 174.600 0.106 0.000 1.031 466 S CA 0.469 58.760 58.200 0.153 0.000 0.972 466 S CB -0.756 62.615 63.200 0.286 0.000 0.908 466 S HN 1.436 nan 8.310 nan 0.000 0.453 467 G N 1.834 110.700 108.800 0.108 0.000 2.760 467 G HA2 -0.117 3.843 3.960 0.001 0.000 0.246 467 G HA3 -0.117 3.843 3.960 0.001 0.000 0.246 467 G C -2.089 172.854 174.900 0.072 0.000 1.359 467 G CA -0.249 44.895 45.100 0.074 0.000 0.861 467 G HN 0.370 nan 8.290 nan 0.000 0.541 468 P HA 0.102 nan 4.420 nan 0.000 0.229 468 P C 0.801 178.130 177.300 0.049 0.000 1.160 468 P CA 1.881 65.045 63.100 0.107 0.000 0.777 468 P CB 0.077 31.915 31.700 0.230 0.000 0.814 469 S N -0.945 114.700 115.700 -0.092 0.000 2.671 469 S HA 0.382 4.853 4.470 0.001 0.000 0.277 469 S C 0.896 175.400 174.600 -0.160 0.000 1.165 469 S CA -0.755 57.348 58.200 -0.161 0.000 0.822 469 S CB 0.434 63.425 63.200 -0.347 0.000 1.150 469 S HN -0.019 nan 8.310 nan 0.000 0.479 470 I N -1.477 119.021 120.570 -0.120 0.000 3.111 470 I HA 0.310 4.481 4.170 0.001 0.000 0.272 470 I C 1.925 177.968 176.117 -0.124 0.000 1.268 470 I CA 0.826 62.080 61.300 -0.076 0.000 1.467 470 I CB -0.516 37.464 38.000 -0.034 0.000 1.087 470 I HN 0.641 nan 8.210 nan 0.000 0.467 471 A N 1.854 124.527 122.820 -0.244 0.000 2.016 471 A HA -0.066 4.255 4.320 0.001 0.000 0.217 471 A C 2.392 179.803 177.584 -0.288 0.000 1.162 471 A CA 1.694 53.565 52.037 -0.277 0.000 0.662 471 A CB -0.943 17.820 19.000 -0.395 0.000 0.812 471 A HN 0.596 nan 8.150 nan 0.000 0.450 472 T N -2.549 111.793 114.554 -0.354 0.000 3.057 472 T HA 0.115 4.466 4.350 0.001 0.000 0.254 472 T C 0.905 175.565 174.700 -0.066 0.000 1.094 472 T CA 0.469 62.447 62.100 -0.204 0.000 1.088 472 T CB -0.348 68.398 68.868 -0.203 0.000 0.934 472 T HN 0.248 nan 8.240 nan 0.000 0.497 473 K N 1.701 122.069 120.400 -0.052 0.000 2.504 473 K HA 0.248 4.569 4.320 0.001 0.000 0.278 473 K C -0.841 175.780 176.600 0.034 0.000 1.025 473 K CA -0.160 56.136 56.287 0.015 0.000 1.093 473 K CB -0.289 32.225 32.500 0.024 0.000 0.873 473 K HN 0.391 nan 8.250 nan 0.000 0.483 474 L N 5.658 126.924 121.223 0.073 0.000 2.445 474 L HA 0.579 4.920 4.340 0.001 0.000 0.262 474 L C -1.502 175.448 176.870 0.133 0.000 0.974 474 L CA -0.523 54.376 54.840 0.097 0.000 0.822 474 L CB 1.632 43.758 42.059 0.111 0.000 1.339 474 L HN 0.744 nan 8.230 nan 0.000 0.409 475 I N 3.416 124.072 120.570 0.143 0.000 2.465 475 I HA 0.599 4.769 4.170 0.001 0.000 0.291 475 I C -0.294 175.909 176.117 0.144 0.000 1.014 475 I CA -0.227 61.178 61.300 0.175 0.000 1.093 475 I CB 2.165 40.296 38.000 0.218 0.000 1.267 475 I HN 0.691 nan 8.210 nan 0.000 0.431 476 T N 4.555 119.182 114.554 0.121 0.000 2.647 476 T HA 0.477 4.828 4.350 0.001 0.000 0.295 476 T C -1.677 172.982 174.700 -0.068 0.000 1.126 476 T CA -0.441 61.697 62.100 0.063 0.000 1.040 476 T CB 1.977 70.912 68.868 0.110 0.000 1.472 476 T HN 0.596 nan 8.240 nan 0.000 0.500 477 Q N 1.025 120.699 119.800 -0.210 0.000 2.347 477 Q HA 0.599 4.940 4.340 0.001 0.000 0.271 477 Q C -1.312 174.231 176.000 -0.762 0.000 1.064 477 Q CA -0.700 54.771 55.803 -0.553 0.000 0.800 477 Q CB 2.900 31.154 28.738 -0.806 0.000 1.304 477 Q HN 0.637 nan 8.270 nan 0.000 0.438 478 L N 2.162 122.822 121.223 -0.937 0.000 2.307 478 L HA 0.560 4.901 4.340 0.001 0.000 0.282 478 L C -1.640 174.504 176.870 -1.210 0.000 1.051 478 L CA -0.392 53.706 54.840 -1.237 0.000 0.804 478 L CB 0.601 41.789 42.059 -1.450 0.000 1.197 478 L HN 0.627 nan 8.230 nan 0.000 0.431 479 Y N 2.965 122.887 120.300 -0.630 0.000 2.598 479 Y HA 0.533 5.084 4.550 0.002 0.000 0.340 479 Y C -0.711 174.825 175.900 -0.607 0.000 1.038 479 Y CA -0.521 57.307 58.100 -0.454 0.000 1.100 479 Y CB 1.704 40.027 38.460 -0.229 0.000 1.281 479 Y HN 0.378 nan 8.280 nan 0.000 0.488 480 F N 0.319 120.254 119.950 -0.025 0.000 2.450 480 F HA 0.270 4.798 4.527 0.001 0.000 0.332 480 F C 0.383 176.203 175.800 0.033 0.000 1.093 480 F CA -1.105 56.833 58.000 -0.104 0.000 1.003 480 F CB 1.174 40.013 39.000 -0.268 0.000 1.151 480 F HN 0.414 nan 8.300 nan 0.000 0.474 481 E N 1.451 121.835 120.200 0.307 0.000 2.652 481 E HA 0.178 4.529 4.350 0.001 0.000 0.255 481 E C 1.157 177.867 176.600 0.185 0.000 0.952 481 E CA 1.157 57.701 56.400 0.239 0.000 0.947 481 E CB 0.165 30.033 29.700 0.280 0.000 0.912 481 E HN 0.925 nan 8.360 nan 0.000 0.489 482 G N 4.254 113.121 108.800 0.111 0.000 2.212 482 G HA2 -0.313 3.647 3.960 0.001 0.000 0.266 482 G HA3 -0.313 3.647 3.960 0.001 0.000 0.266 482 G C 0.151 175.084 174.900 0.054 0.000 0.978 482 G CA 0.261 45.404 45.100 0.072 0.000 0.632 482 G HN 0.726 nan 8.290 nan 0.000 0.537 483 D N 1.640 122.083 120.400 0.072 0.000 2.426 483 D HA 0.184 4.825 4.640 0.001 0.000 0.261 483 D C 0.174 176.479 176.300 0.007 0.000 1.245 483 D CA -0.819 53.211 54.000 0.048 0.000 0.917 483 D CB 1.091 41.946 40.800 0.090 0.000 1.123 483 D HN 0.278 nan 8.370 nan 0.000 0.508 484 P HA -0.099 nan 4.420 nan 0.000 0.228 484 P C 1.492 178.771 177.300 -0.036 0.000 1.151 484 P CA 0.500 63.584 63.100 -0.026 0.000 0.770 484 P CB 0.346 32.028 31.700 -0.031 0.000 0.786 485 L N -1.182 120.023 121.223 -0.030 0.000 2.492 485 L HA 0.033 4.373 4.340 0.001 0.000 0.223 485 L C 2.569 179.400 176.870 -0.066 0.000 1.132 485 L CA 0.277 55.101 54.840 -0.025 0.000 0.850 485 L CB -0.526 41.540 42.059 0.011 0.000 0.966 485 L HN -0.151 nan 8.230 nan 0.000 0.454 486 I N 1.061 121.566 120.570 -0.107 0.000 2.127 486 I HA -0.206 3.965 4.170 0.001 0.000 0.241 486 I C -0.227 175.770 176.117 -0.200 0.000 1.075 486 I CA 1.457 62.622 61.300 -0.224 0.000 1.334 486 I CB -1.392 36.466 38.000 -0.236 0.000 1.040 486 I HN 0.246 nan 8.210 nan 0.000 0.405 487 P HA -0.076 nan 4.420 nan 0.000 0.237 487 P C 1.454 178.708 177.300 -0.077 0.000 1.178 487 P CA 1.305 64.342 63.100 -0.105 0.000 0.766 487 P CB 0.120 31.775 31.700 -0.075 0.000 0.876 488 M N -1.312 118.252 119.600 -0.061 0.000 2.465 488 M HA 0.074 4.555 4.480 0.001 0.000 0.249 488 M C 0.898 177.195 176.300 -0.005 0.000 1.130 488 M CA 0.043 55.329 55.300 -0.023 0.000 1.067 488 M CB 0.165 32.766 32.600 0.001 0.000 1.394 488 M HN -0.079 nan 8.290 nan 0.000 0.483 489 C N 3.525 122.801 119.300 -0.040 0.000 2.482 489 C HA 0.224 4.685 4.460 0.001 0.000 0.378 489 C C -0.830 174.144 174.990 -0.026 0.000 1.284 489 C CA -1.651 57.359 59.018 -0.015 0.000 1.826 489 C CB 0.337 28.011 27.740 -0.110 0.000 2.473 489 C HN 0.308 nan 8.230 nan 0.000 0.562 490 P HA -0.071 nan 4.420 nan 0.000 0.226 490 P C 1.401 178.690 177.300 -0.018 0.000 1.153 490 P CA 1.430 64.565 63.100 0.057 0.000 0.777 490 P CB 0.121 31.901 31.700 0.134 0.000 0.794 491 I N -0.835 119.645 120.570 -0.151 0.000 2.406 491 I HA -0.127 4.043 4.170 0.001 0.000 0.249 491 I C 2.367 178.357 176.117 -0.212 0.000 1.122 491 I CA 0.862 61.955 61.300 -0.346 0.000 1.431 491 I CB -0.325 37.312 38.000 -0.605 0.000 1.087 491 I HN -0.203 nan 8.210 nan 0.000 0.424 492 V N 0.690 120.464 119.914 -0.234 0.000 2.453 492 V HA -0.214 3.906 4.120 0.001 0.000 0.247 492 V C 2.040 178.027 176.094 -0.178 0.000 1.048 492 V CA 1.561 63.698 62.300 -0.272 0.000 1.049 492 V CB -0.620 30.930 31.823 -0.455 0.000 0.672 492 V HN 0.343 nan 8.190 nan 0.000 0.457 493 K N 0.950 121.273 120.400 -0.129 0.000 2.555 493 K HA -0.039 4.282 4.320 0.001 0.000 0.193 493 K C 2.104 178.678 176.600 -0.044 0.000 1.032 493 K CA 0.991 57.229 56.287 -0.082 0.000 1.004 493 K CB -0.150 32.318 32.500 -0.053 0.000 0.804 493 K HN 0.654 nan 8.250 nan 0.000 0.496 494 S N 0.362 116.043 115.700 -0.032 0.000 2.453 494 S HA -0.016 4.455 4.470 0.001 0.000 0.231 494 S C 0.843 175.436 174.600 -0.011 0.000 1.005 494 S CA 0.217 58.429 58.200 0.020 0.000 0.949 494 S CB -0.258 62.983 63.200 0.069 0.000 0.774 494 S HN 0.131 nan 8.310 nan 0.000 0.510 495 I N 1.872 122.403 120.570 -0.066 0.000 2.325 495 I HA 0.368 4.539 4.170 0.001 0.000 0.291 495 I C 1.361 177.404 176.117 -0.125 0.000 1.019 495 I CA -0.368 60.861 61.300 -0.119 0.000 1.302 495 I CB 1.372 39.256 38.000 -0.193 0.000 1.401 495 I HN 0.196 nan 8.210 nan 0.000 0.485 496 A N 5.320 128.077 122.820 -0.106 0.000 1.872 496 A HA -0.120 4.201 4.320 0.001 0.000 0.214 496 A C 1.153 178.669 177.584 -0.113 0.000 1.187 496 A CA 0.880 52.868 52.037 -0.081 0.000 0.614 496 A CB -0.461 18.516 19.000 -0.038 0.000 0.826 496 A HN 0.793 nan 8.150 nan 0.000 0.442 497 N N 0.664 119.257 118.700 -0.178 0.000 2.442 497 N HA 0.179 4.920 4.740 0.001 0.000 0.265 497 N C -1.705 173.652 175.510 -0.255 0.000 1.138 497 N CA -1.301 51.626 53.050 -0.206 0.000 0.956 497 N CB 1.244 39.554 38.487 -0.295 0.000 1.067 497 N HN 0.122 nan 8.380 nan 0.000 0.474 498 P HA -0.100 nan 4.420 nan 0.000 0.226 498 P C 0.042 177.259 177.300 -0.138 0.000 1.153 498 P CA 1.144 64.162 63.100 -0.136 0.000 0.777 498 P CB 0.323 31.976 31.700 -0.078 0.000 0.794 499 E N -0.096 120.022 120.200 -0.137 0.000 2.358 499 E HA 0.038 4.389 4.350 0.001 0.000 0.195 499 E C 2.073 178.571 176.600 -0.170 0.000 1.010 499 E CA 0.596 56.965 56.400 -0.052 0.000 0.856 499 E CB -0.201 29.573 29.700 0.123 0.000 0.795 499 E HN 0.218 nan 8.360 nan 0.000 0.504 500 A N 0.560 123.027 122.820 -0.588 0.000 1.975 500 A HA -0.030 4.291 4.320 0.001 0.000 0.215 500 A C 2.317 179.676 177.584 -0.374 0.000 1.170 500 A CA 0.409 51.931 52.037 -0.858 0.000 0.656 500 A CB -0.128 17.927 19.000 -1.575 0.000 0.821 500 A HN 0.094 nan 8.150 nan 0.000 0.449 501 V N 0.189 119.936 119.914 -0.279 0.000 2.427 501 V HA -0.226 3.895 4.120 0.001 0.000 0.248 501 V C 2.601 178.647 176.094 -0.079 0.000 1.051 501 V CA 1.803 64.000 62.300 -0.171 0.000 1.048 501 V CB -0.650 31.064 31.823 -0.181 0.000 0.666 501 V HN 0.514 nan 8.190 nan 0.000 0.456 502 Q N -0.272 119.493 119.800 -0.059 0.000 2.170 502 Q HA -0.225 4.116 4.340 0.001 0.000 0.203 502 Q C 2.218 178.251 176.000 0.056 0.000 0.976 502 Q CA 1.425 57.231 55.803 0.006 0.000 0.858 502 Q CB -0.289 28.459 28.738 0.017 0.000 0.907 502 Q HN 0.680 nan 8.270 nan 0.000 0.433 503 Q N -0.234 119.603 119.800 0.062 0.000 2.369 503 Q HA 0.008 4.349 4.340 0.001 0.000 0.206 503 Q C 1.690 177.795 176.000 0.174 0.000 0.963 503 Q CA 0.445 56.306 55.803 0.098 0.000 0.894 503 Q CB 0.221 29.027 28.738 0.114 0.000 0.965 503 Q HN 0.353 nan 8.270 nan 0.000 0.475 504 L N 0.174 121.507 121.223 0.183 0.000 2.592 504 L HA 0.177 4.518 4.340 0.001 0.000 0.227 504 L C 0.438 177.419 176.870 0.185 0.000 1.127 504 L CA -0.091 54.914 54.840 0.275 0.000 0.884 504 L CB 0.330 42.529 42.059 0.233 0.000 1.065 504 L HN 0.093 nan 8.230 nan 0.000 0.457 505 I N 0.918 121.582 120.570 0.158 0.000 2.325 505 I HA 0.236 4.407 4.170 0.001 0.000 0.291 505 I C 0.627 176.808 176.117 0.106 0.000 1.019 505 I CA -0.316 61.034 61.300 0.083 0.000 1.302 505 I CB 1.316 39.363 38.000 0.077 0.000 1.401 505 I HN -0.044 nan 8.210 nan 0.000 0.485 506 A N 7.991 130.791 122.820 -0.033 0.000 2.366 506 A HA 0.423 4.744 4.320 0.001 0.000 0.272 506 A C -0.101 177.650 177.584 0.279 0.000 1.135 506 A CA -0.559 51.530 52.037 0.086 0.000 0.804 506 A CB 0.265 19.146 19.000 -0.199 0.000 1.064 506 A HN 0.575 nan 8.150 nan 0.000 0.499 507 K N 1.959 122.528 120.400 0.282 0.000 2.130 507 K HA 0.325 4.646 4.320 0.001 0.000 0.268 507 K C -0.612 176.066 176.600 0.131 0.000 0.983 507 K CA -0.823 55.595 56.287 0.218 0.000 0.893 507 K CB 1.793 34.366 32.500 0.121 0.000 1.066 507 K HN 0.587 nan 8.250 nan 0.000 0.450 508 L N 2.370 123.563 121.223 -0.050 0.000 2.477 508 L HA 0.005 4.345 4.340 0.001 0.000 0.272 508 L C -0.162 176.576 176.870 -0.220 0.000 1.157 508 L CA 0.690 55.278 54.840 -0.419 0.000 0.889 508 L CB 0.008 41.887 42.059 -0.301 0.000 1.158 508 L HN 0.444 nan 8.230 nan 0.000 0.473 509 D N 5.313 125.568 120.400 -0.241 0.000 2.477 509 D HA 0.156 4.797 4.640 0.001 0.000 0.239 509 D C 0.816 177.055 176.300 -0.100 0.000 1.102 509 D CA -0.321 53.616 54.000 -0.105 0.000 0.901 509 D CB 0.816 41.592 40.800 -0.041 0.000 1.026 509 D HN 0.507 nan 8.370 nan 0.000 0.515 510 M N 1.493 121.043 119.600 -0.084 0.000 2.394 510 M HA -0.059 4.422 4.480 0.001 0.000 0.264 510 M C 1.219 177.495 176.300 -0.040 0.000 1.073 510 M CA 0.632 55.894 55.300 -0.063 0.000 1.111 510 M CB -0.425 32.144 32.600 -0.051 0.000 1.401 510 M HN 0.341 nan 8.290 nan 0.000 0.448 511 N N 0.442 119.121 118.700 -0.034 0.000 2.270 511 N HA -0.119 4.622 4.740 0.001 0.000 0.181 511 N C 1.031 176.525 175.510 -0.026 0.000 1.016 511 N CA 0.943 53.977 53.050 -0.026 0.000 0.870 511 N CB -0.331 38.142 38.487 -0.023 0.000 0.979 511 N HN 0.338 nan 8.380 nan 0.000 0.431 512 N N 0.335 119.020 118.700 -0.026 0.000 2.270 512 N HA 0.166 4.907 4.740 0.001 0.000 0.198 512 N C -0.579 174.927 175.510 -0.007 0.000 1.117 512 N CA -0.202 52.837 53.050 -0.020 0.000 0.845 512 N CB 0.326 38.804 38.487 -0.015 0.000 0.980 512 N HN 0.142 nan 8.380 nan 0.000 0.486 513 A N 0.068 122.880 122.820 -0.013 0.000 2.340 513 A HA 0.438 4.758 4.320 0.001 0.000 0.268 513 A C -0.208 177.376 177.584 0.000 0.000 1.100 513 A CA -0.441 51.593 52.037 -0.005 0.000 0.803 513 A CB 0.263 19.251 19.000 -0.020 0.000 1.043 513 A HN 0.230 nan 8.150 nan 0.000 0.488 514 N N 1.949 120.655 118.700 0.010 0.000 2.439 514 N HA 0.408 5.149 4.740 0.001 0.000 0.249 514 N C -2.823 172.691 175.510 0.006 0.000 1.003 514 N CA -1.431 51.624 53.050 0.010 0.000 0.942 514 N CB 0.928 39.426 38.487 0.018 0.000 1.115 514 N HN 0.299 nan 8.380 nan 0.000 0.505 515 P HA 0.049 nan 4.420 nan 0.000 0.265 515 P C 0.273 177.574 177.300 0.002 0.000 1.193 515 P CA 0.110 63.209 63.100 -0.000 0.000 0.765 515 P CB 0.419 32.118 31.700 -0.002 0.000 0.823 516 M N -0.070 119.531 119.600 0.002 0.000 2.856 516 M HA -0.233 4.248 4.480 0.001 0.000 0.189 516 M C 0.223 176.526 176.300 0.005 0.000 0.612 516 M CA 1.271 56.573 55.300 0.002 0.000 0.673 516 M CB -2.159 30.443 32.600 0.002 0.000 2.440 516 M HN 0.488 nan 8.290 nan 0.000 0.437 517 D N -0.621 119.784 120.400 0.008 0.000 3.001 517 D HA 0.289 4.930 4.640 0.001 0.000 0.183 517 D C 0.006 176.316 176.300 0.017 0.000 1.502 517 D CA 1.531 55.539 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 0.931 120.244 119.300 0.023 0.000 3.086 518 C HA 0.807 5.268 4.460 0.001 0.000 0.311 518 C C 0.059 175.070 174.990 0.035 0.000 1.260 518 C CA -1.268 57.771 59.018 0.035 0.000 1.426 518 C CB 0.395 28.166 27.740 0.052 0.000 1.826 518 C HN 0.359 nan 8.230 nan 0.000 0.474 519 L N 1.784 123.036 121.223 0.048 0.000 2.469 519 L HA 0.780 5.121 4.340 0.001 0.000 0.253 519 L C 0.665 177.575 176.870 0.065 0.000 1.143 519 L CA -0.039 54.819 54.840 0.030 0.000 0.804 519 L CB 1.171 43.248 42.059 0.029 0.000 1.214 519 L HN 1.085 nan 8.230 nan 0.000 0.476 520 A N 0.217 123.032 122.820 -0.008 0.000 2.515 520 A HA 0.717 5.037 4.320 0.001 0.000 0.298 520 A C -1.923 175.610 177.584 -0.085 0.000 1.059 520 A CA -0.345 51.723 52.037 0.053 0.000 0.698 520 A CB 1.207 20.230 19.000 0.037 0.000 1.289 520 A HN 0.482 nan 8.150 nan 0.000 0.404 521 Y N 0.009 120.401 120.300 0.154 0.000 2.462 521 Y HA 0.703 5.253 4.550 0.001 0.000 0.346 521 Y C 0.272 176.258 175.900 0.143 0.000 0.976 521 Y CA -0.454 57.745 58.100 0.166 0.000 1.044 521 Y CB 2.259 40.863 38.460 0.240 0.000 1.230 521 Y HN 0.796 nan 8.280 nan 0.000 0.455 522 R N 2.543 123.200 120.500 0.261 0.000 2.393 522 R HA 0.600 4.941 4.340 0.001 0.000 0.310 522 R C -2.265 174.206 176.300 0.286 0.000 0.968 522 R CA -0.538 55.682 56.100 0.202 0.000 0.867 522 R CB 0.582 30.952 30.300 0.117 0.000 1.124 522 R HN 0.543 nan 8.270 nan 0.000 0.450 523 F N 4.206 124.190 119.950 0.057 0.000 2.941 523 F HA 0.388 4.915 4.527 0.000 0.000 0.359 523 F C -1.471 174.364 175.800 0.058 0.000 1.231 523 F CA -1.016 56.992 58.000 0.013 0.000 1.089 523 F CB 1.303 40.260 39.000 -0.072 0.000 1.407 523 F HN 0.550 nan 8.300 nan 0.000 0.538 524 D N 6.563 126.778 120.400 -0.309 0.000 2.210 524 D HA 0.443 5.084 4.640 0.001 0.000 0.249 524 D C -0.133 175.833 176.300 -0.557 0.000 1.078 524 D CA 0.174 53.997 54.000 -0.294 0.000 0.875 524 D CB 2.322 43.031 40.800 -0.153 0.000 1.175 524 D HN 0.415 nan 8.370 nan 0.000 0.440 525 I N 1.453 121.794 120.570 -0.382 0.000 2.404 525 I HA 0.218 4.388 4.170 0.001 0.000 0.293 525 I C -0.312 175.702 176.117 -0.171 0.000 0.992 525 I CA -0.903 60.181 61.300 -0.359 0.000 1.149 525 I CB 1.901 39.733 38.000 -0.279 0.000 1.315 525 I HN -0.080 nan 8.210 nan 0.000 0.446 526 V N 7.269 127.103 119.914 -0.133 0.000 2.357 526 V HA 0.434 4.555 4.120 0.001 0.000 0.284 526 V C 0.179 176.259 176.094 -0.023 0.000 1.018 526 V CA -0.496 61.762 62.300 -0.070 0.000 0.841 526 V CB 1.261 33.041 31.823 -0.072 0.000 0.991 526 V HN 0.507 nan 8.190 nan 0.000 0.437 527 L N 3.839 125.065 121.223 0.004 0.000 2.365 527 L HA 0.610 4.950 4.340 0.001 0.000 0.267 527 L C 0.722 177.627 176.870 0.058 0.000 1.033 527 L CA -1.057 53.807 54.840 0.041 0.000 0.802 527 L CB 1.008 43.099 42.059 0.054 0.000 1.267 527 L HN 0.510 nan 8.230 nan 0.000 0.457 528 R N 0.387 120.940 120.500 0.088 0.000 2.538 528 R HA 0.085 4.426 4.340 0.001 0.000 0.282 528 R C 0.242 176.672 176.300 0.217 0.000 1.009 528 R CA -0.040 56.138 56.100 0.131 0.000 1.063 528 R CB 0.069 30.462 30.300 0.156 0.000 0.945 528 R HN 0.792 nan 8.270 nan 0.000 0.414 529 G N 2.162 111.025 108.800 0.106 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 -0.522 174.561 174.900 0.306 0.000 1.294 529 G CA -0.276 44.902 45.100 0.130 0.000 0.896 529 G HN 0.564 nan 8.290 nan 0.000 0.522 530 Q N 1.051 121.026 119.800 0.292 0.000 2.293 530 Q HA 0.551 4.892 4.340 0.001 0.000 0.261 530 Q C 0.152 176.071 176.000 -0.135 0.000 0.960 530 Q CA -0.882 54.856 55.803 -0.108 0.000 0.882 530 Q CB 1.009 29.690 28.738 -0.095 0.000 1.275 530 Q HN 0.777 nan 8.270 nan 0.000 0.445 531 R N 0.108 120.437 120.500 -0.285 0.000 2.808 531 R HA 0.742 5.082 4.340 0.001 0.000 0.272 531 R C -1.118 174.987 176.300 -0.325 0.000 0.995 531 R CA -0.904 55.009 56.100 -0.313 0.000 0.917 531 R CB 0.753 30.904 30.300 -0.249 0.000 1.217 531 R HN 0.393 nan 8.270 nan 0.000 0.471 532 K N 0.489 120.716 120.400 -0.289 0.000 2.138 532 K HA 0.291 4.611 4.320 0.001 0.000 0.251 532 K C 0.268 176.679 176.600 -0.315 0.000 1.015 532 K CA 0.006 56.142 56.287 -0.253 0.000 0.917 532 K CB 0.209 32.595 32.500 -0.191 0.000 1.021 532 K HN 0.790 nan 8.250 nan 0.000 0.485 533 T N -0.317 114.088 114.554 -0.248 0.000 2.913 533 T HA 0.495 4.846 4.350 0.001 0.000 0.297 533 T C -0.046 174.524 174.700 -0.217 0.000 1.029 533 T CA 0.031 61.984 62.100 -0.246 0.000 1.104 533 T CB 0.100 68.890 68.868 -0.131 0.000 0.964 533 T HN 1.098 nan 8.240 nan 0.000 0.532 534 H N -0.515 118.479 119.070 -0.126 0.000 3.038 534 H HA 0.423 4.979 4.556 0.001 0.000 0.362 534 H C -0.332 174.920 175.328 -0.126 0.000 1.167 534 H CA -2.747 53.134 56.048 -0.279 0.000 1.197 534 H CB -0.247 29.315 29.762 -0.333 0.000 1.840 534 H HN 0.651 nan 8.280 nan 0.000 0.540 535 F N -1.049 118.987 119.950 0.143 0.000 3.100 535 F HA -0.248 4.279 4.527 0.001 0.000 0.283 535 F C 0.117 175.957 175.800 0.067 0.000 0.900 535 F CA 1.120 59.158 58.000 0.064 0.000 1.010 535 F CB -1.341 37.660 39.000 0.001 0.000 1.029 535 F HN 0.653 nan 8.300 nan 0.000 0.637 536 E N 0.706 120.996 120.200 0.150 0.000 2.249 536 E HA 0.249 4.600 4.350 0.001 0.000 0.280 536 E C 0.747 177.390 176.600 0.072 0.000 1.016 536 E CA -0.461 56.001 56.400 0.103 0.000 0.830 536 E CB 0.579 30.314 29.700 0.059 0.000 1.081 536 E HN 0.281 nan 8.360 nan 0.000 0.395 537 N N 0.496 119.235 118.700 0.066 0.000 2.863 537 N HA -0.234 4.507 4.740 0.001 0.000 0.245 537 N C -0.531 175.012 175.510 0.054 0.000 1.001 537 N CA 1.103 54.182 53.050 0.049 0.000 0.901 537 N CB -1.716 36.791 38.487 0.033 0.000 1.124 537 N HN 0.631 nan 8.380 nan 0.000 0.582 538 C N 0.000 119.347 119.300 0.079 0.000 2.653 538 C HA 0.000 4.461 4.460 0.001 0.000 0.325 538 C CA 0.000 59.072 59.018 0.091 0.000 1.963 538 C CB 0.000 27.776 27.740 0.059 0.000 2.134 538 C HN 0.000 nan 8.230 nan 0.000 0.568