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_J 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 0.000 177.299 177.300 -0.002 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 -0.001 0.000 0.726 302 A N -0.326 122.492 122.820 -0.004 0.000 2.304 302 A HA 0.714 5.035 4.320 0.001 0.000 0.301 302 A C 0.161 177.747 177.584 0.003 0.000 1.132 302 A CA 0.457 52.493 52.037 -0.001 0.000 0.819 302 A CB 0.561 19.558 19.000 -0.004 0.000 1.094 302 A HN 0.954 nan 8.150 nan 0.000 0.492 303 Q N 0.285 120.088 119.800 0.006 0.000 2.399 303 Q HA 0.562 4.903 4.340 0.001 0.000 0.276 303 Q C -1.017 174.989 176.000 0.011 0.000 1.098 303 Q CA -0.451 55.355 55.803 0.005 0.000 0.827 303 Q CB 1.156 29.893 28.738 -0.002 0.000 1.386 303 Q HN 0.827 nan 8.270 nan 0.000 0.443 304 D N 0.130 120.534 120.400 0.007 0.000 2.494 304 D HA 0.218 4.859 4.640 0.001 0.000 0.217 304 D C 0.097 176.389 176.300 -0.013 0.000 1.153 304 D CA 0.134 54.139 54.000 0.009 0.000 0.954 304 D CB 0.035 40.841 40.800 0.010 0.000 1.034 304 D HN 0.634 nan 8.370 nan 0.000 0.518 305 N N 0.173 118.860 118.700 -0.023 0.000 2.145 305 N HA 0.113 4.854 4.740 0.001 0.000 0.219 305 N C -0.586 174.864 175.510 -0.100 0.000 1.266 305 N CA -0.459 52.558 53.050 -0.056 0.000 0.902 305 N CB 0.850 39.308 38.487 -0.049 0.000 1.078 305 N HN -0.022 nan 8.380 nan 0.000 0.513 306 S N 0.020 115.657 115.700 -0.106 0.000 2.566 306 S HA 0.618 5.089 4.470 0.001 0.000 0.298 306 S C -0.860 173.582 174.600 -0.264 0.000 1.083 306 S CA -0.861 57.196 58.200 -0.239 0.000 0.978 306 S CB 1.952 64.958 63.200 -0.323 0.000 1.073 306 S HN 0.051 nan 8.310 nan 0.000 0.491 307 R N 0.773 121.025 120.500 -0.413 0.000 2.750 307 R HA 0.573 4.914 4.340 0.001 0.000 0.281 307 R C -1.701 174.300 176.300 -0.499 0.000 0.972 307 R CA -0.544 55.389 56.100 -0.278 0.000 0.912 307 R CB 1.111 31.308 30.300 -0.173 0.000 1.187 307 R HN 0.558 nan 8.270 nan 0.000 0.464 308 F N 0.393 120.355 119.950 0.021 0.000 2.495 308 F HA 0.340 4.867 4.527 0.001 0.000 0.327 308 F C 0.635 176.460 175.800 0.041 0.000 1.103 308 F CA -1.043 56.983 58.000 0.042 0.000 0.949 308 F CB 1.558 40.580 39.000 0.035 0.000 1.142 308 F HN 0.009 nan 8.300 nan 0.000 0.457 309 V N 4.894 124.923 119.914 0.192 0.000 2.617 309 V HA -0.080 4.041 4.120 0.001 0.000 0.304 309 V C 0.579 176.738 176.094 0.108 0.000 1.040 309 V CA -0.222 62.140 62.300 0.103 0.000 1.149 309 V CB -0.218 31.612 31.823 0.012 0.000 0.914 309 V HN 0.340 nan 8.190 nan 0.000 0.487 310 I N 5.332 125.948 120.570 0.077 0.000 2.710 310 I HA 0.104 4.275 4.170 0.001 0.000 0.286 310 I C 1.063 177.220 176.117 0.067 0.000 1.181 310 I CA 0.351 61.695 61.300 0.073 0.000 1.430 310 I CB -0.292 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 3.451 124.004 120.500 0.089 0.000 2.537 311 R HA 0.016 4.357 4.340 0.001 0.000 0.280 311 R C -0.068 176.316 176.300 0.139 0.000 1.058 311 R CA -0.292 55.889 56.100 0.135 0.000 1.057 311 R CB 0.366 30.751 30.300 0.143 0.000 0.973 311 R HN 0.468 nan 8.270 nan 0.000 0.438 312 D N 2.693 123.191 120.400 0.163 0.000 2.441 312 D HA 0.052 4.693 4.640 0.001 0.000 0.221 312 D C 0.360 176.823 176.300 0.271 0.000 1.156 312 D CA -0.106 53.983 54.000 0.148 0.000 0.896 312 D CB 0.584 41.420 40.800 0.060 0.000 1.028 312 D HN 0.355 nan 8.370 nan 0.000 0.509 313 R N 2.584 123.212 120.500 0.213 0.000 2.328 313 R HA 0.092 4.432 4.340 0.001 0.000 0.200 313 R C 0.782 177.194 176.300 0.187 0.000 0.983 313 R CA 0.064 56.294 56.100 0.216 0.000 1.062 313 R CB 0.317 30.696 30.300 0.130 0.000 0.956 313 R HN 0.306 nan 8.270 nan 0.000 0.479 314 N N -0.658 118.155 118.700 0.189 0.000 2.282 314 N HA -0.071 4.669 4.740 0.001 0.000 0.185 314 N C 0.814 176.438 175.510 0.190 0.000 1.099 314 N CA 0.311 53.453 53.050 0.154 0.000 0.878 314 N CB 0.300 38.864 38.487 0.127 0.000 0.993 314 N HN 0.392 nan 8.380 nan 0.000 0.481 315 W N 1.611 122.918 121.300 0.012 0.000 2.526 315 W HA 0.040 4.700 4.660 -0.001 0.000 0.294 315 W C 0.322 176.801 176.519 -0.068 0.000 1.181 315 W CA 0.651 57.962 57.345 -0.057 0.000 1.373 315 W CB -0.144 29.240 29.460 -0.126 0.000 1.112 315 W HN -0.032 nan 8.180 nan 0.000 0.545 316 H N 1.649 120.833 119.070 0.189 0.000 2.679 316 H HA 0.107 4.664 4.556 0.002 0.000 0.369 316 H C -1.740 173.601 175.328 0.021 0.000 1.178 316 H CA -0.855 55.243 56.048 0.083 0.000 1.419 316 H CB 0.168 30.005 29.762 0.125 0.000 1.458 316 H HN -0.115 nan 8.280 nan 0.000 0.605 317 P HA 0.021 nan 4.420 nan 0.000 0.272 317 P C 0.049 177.408 177.300 0.098 0.000 1.223 317 P CA -0.327 62.822 63.100 0.082 0.000 0.784 317 P CB 1.187 32.933 31.700 0.076 0.000 0.923 318 K N 1.044 121.488 120.400 0.074 0.000 2.138 318 K HA 0.290 4.611 4.320 0.001 0.000 0.251 318 K C 1.475 178.115 176.600 0.066 0.000 1.015 318 K CA -0.321 56.006 56.287 0.067 0.000 0.917 318 K CB 0.434 32.965 32.500 0.053 0.000 1.021 318 K HN 0.433 nan 8.250 nan 0.000 0.485 319 A N 1.271 124.121 122.820 0.050 0.000 1.872 319 A HA -0.089 4.232 4.320 0.001 0.000 0.214 319 A C 0.809 178.413 177.584 0.032 0.000 1.187 319 A CA 0.982 53.043 52.037 0.040 0.000 0.614 319 A CB -0.134 18.882 19.000 0.026 0.000 0.826 319 A HN 0.412 nan 8.150 nan 0.000 0.442 320 L N 2.036 123.276 121.223 0.028 0.000 2.270 320 L HA 0.427 4.768 4.340 0.001 0.000 0.286 320 L C -0.114 176.777 176.870 0.035 0.000 1.059 320 L CA 0.547 55.399 54.840 0.020 0.000 0.839 320 L CB 0.673 42.739 42.059 0.012 0.000 1.221 320 L HN 0.235 nan 8.230 nan 0.000 0.431 321 T N 3.070 117.653 114.554 0.049 0.000 3.141 321 T HA 0.381 4.732 4.350 0.001 0.000 0.377 321 T C -1.751 172.994 174.700 0.076 0.000 1.258 321 T CA -1.445 60.700 62.100 0.075 0.000 1.263 321 T CB 0.900 69.842 68.868 0.123 0.000 1.066 321 T HN 0.434 nan 8.240 nan 0.000 0.546 322 P HA -0.174 nan 4.420 nan 0.000 0.217 322 P C 0.766 178.095 177.300 0.047 0.000 1.148 322 P CA 1.212 64.329 63.100 0.028 0.000 0.834 322 P CB 0.267 31.976 31.700 0.014 0.000 0.783 323 D N -1.691 118.752 120.400 0.072 0.000 2.178 323 D HA -0.144 4.496 4.640 0.001 0.000 0.201 323 D C 0.698 177.093 176.300 0.159 0.000 0.980 323 D CA 0.889 54.936 54.000 0.079 0.000 0.842 323 D CB -0.686 40.153 40.800 0.064 0.000 0.948 323 D HN 0.243 nan 8.370 nan 0.000 0.472 324 Y N 2.430 122.763 120.300 0.056 0.000 2.650 324 Y HA 0.170 4.721 4.550 0.001 0.000 0.343 324 Y C 1.074 177.022 175.900 0.080 0.000 1.078 324 Y CA -1.080 57.096 58.100 0.125 0.000 1.356 324 Y CB -0.280 38.272 38.460 0.152 0.000 1.204 324 Y HN -0.235 nan 8.280 nan 0.000 0.508 325 K N 1.525 121.987 120.400 0.104 0.000 2.089 325 K HA -0.195 4.126 4.320 0.001 0.000 0.210 325 K C 1.470 177.994 176.600 -0.127 0.000 1.048 325 K CA 2.277 58.545 56.287 -0.031 0.000 0.926 325 K CB -0.069 32.411 32.500 -0.032 0.000 0.714 325 K HN 0.543 nan 8.250 nan 0.000 0.448 326 T N 0.624 115.040 114.554 -0.229 0.000 3.007 326 T HA -0.101 4.249 4.350 0.001 0.000 0.270 326 T C 1.973 176.476 174.700 -0.328 0.000 1.107 326 T CA 1.392 63.340 62.100 -0.254 0.000 1.118 326 T CB -0.187 68.560 68.868 -0.202 0.000 0.889 326 T HN 0.375 nan 8.240 nan 0.000 0.506 327 S N 1.018 116.437 115.700 -0.467 0.000 2.489 327 S HA 0.069 4.540 4.470 0.001 0.000 0.228 327 S C 1.948 176.468 174.600 -0.133 0.000 0.995 327 S CA 0.125 58.150 58.200 -0.293 0.000 0.934 327 S CB -0.719 62.325 63.200 -0.259 0.000 0.771 327 S HN 0.517 nan 8.310 nan 0.000 0.522 328 I N 1.812 122.317 120.570 -0.109 0.000 2.202 328 I HA -0.083 4.088 4.170 0.001 0.000 0.242 328 I C 2.887 178.976 176.117 -0.048 0.000 1.091 328 I CA 1.412 62.676 61.300 -0.059 0.000 1.368 328 I CB -0.457 37.515 38.000 -0.046 0.000 1.058 328 I HN 0.466 nan 8.210 nan 0.000 0.410 329 A N 0.213 123.001 122.820 -0.054 0.000 2.178 329 A HA 0.099 4.420 4.320 0.001 0.000 0.211 329 A C 1.723 179.285 177.584 -0.037 0.000 1.157 329 A CA 0.274 52.288 52.037 -0.039 0.000 0.780 329 A CB -0.154 18.826 19.000 -0.034 0.000 0.828 329 A HN 0.311 nan 8.150 nan 0.000 0.476 330 R N 0.668 121.137 120.500 -0.052 0.000 2.791 330 R HA 0.200 4.541 4.340 0.001 0.000 0.357 330 R C -0.693 175.588 176.300 -0.032 0.000 1.173 330 R CA 0.345 56.420 56.100 -0.041 0.000 1.060 330 R CB 0.394 30.663 30.300 -0.051 0.000 1.406 330 R HN 0.447 nan 8.270 nan 0.000 0.580 331 S N -0.304 115.381 115.700 -0.025 0.000 2.521 331 S HA 0.574 5.045 4.470 0.001 0.000 0.295 331 S C -2.700 171.897 174.600 -0.005 0.000 1.098 331 S CA -1.761 56.432 58.200 -0.012 0.000 0.999 331 S CB 2.278 65.470 63.200 -0.013 0.000 1.034 331 S HN -0.116 nan 8.310 nan 0.000 0.483 332 P HA 0.400 nan 4.420 nan 0.000 0.271 332 P C 0.447 177.749 177.300 0.004 0.000 1.220 332 P CA -0.635 62.467 63.100 0.003 0.000 0.768 332 P CB 0.563 32.267 31.700 0.006 0.000 0.848 333 R N 0.893 121.395 120.500 0.003 0.000 2.173 333 R HA 0.085 4.426 4.340 0.001 0.000 0.208 333 R C 0.630 176.934 176.300 0.007 0.000 1.035 333 R CA 0.724 56.826 56.100 0.004 0.000 1.004 333 R CB 0.037 30.338 30.300 0.002 0.000 0.917 333 R HN 0.587 nan 8.270 nan 0.000 0.462 334 Q N 0.295 120.099 119.800 0.007 0.000 2.260 334 Q HA 0.396 4.736 4.340 0.001 0.000 0.242 334 Q C -0.344 175.662 176.000 0.010 0.000 0.932 334 Q CA -0.287 55.521 55.803 0.008 0.000 0.891 334 Q CB 1.312 30.054 28.738 0.007 0.000 1.222 334 Q HN 0.069 nan 8.270 nan 0.000 0.453 335 A N 2.119 124.946 122.820 0.012 0.000 2.386 335 A HA 0.338 4.659 4.320 0.001 0.000 0.248 335 A C 0.040 177.633 177.584 0.014 0.000 1.082 335 A CA -0.415 51.631 52.037 0.015 0.000 0.789 335 A CB 0.113 19.122 19.000 0.016 0.000 1.025 335 A HN 0.672 nan 8.150 nan 0.000 0.490 336 L N 1.795 123.028 121.223 0.016 0.000 2.426 336 L HA 0.206 4.547 4.340 0.001 0.000 0.271 336 L C -0.199 176.680 176.870 0.016 0.000 1.169 336 L CA -0.480 54.369 54.840 0.015 0.000 0.836 336 L CB 0.631 42.700 42.059 0.017 0.000 1.112 336 L HN 0.402 nan 8.230 nan 0.000 0.465 337 V N 2.340 122.263 119.914 0.015 0.000 2.432 337 V HA 0.131 4.251 4.120 0.001 0.000 0.275 337 V C 0.423 176.527 176.094 0.018 0.000 1.043 337 V CA -0.294 62.016 62.300 0.016 0.000 0.925 337 V CB 1.331 33.163 31.823 0.013 0.000 0.985 337 V HN 0.783 nan 8.190 nan 0.000 0.466 338 S N 6.284 121.996 115.700 0.020 0.000 2.489 338 S HA 0.653 5.123 4.470 0.001 0.000 0.277 338 S C -0.173 174.441 174.600 0.023 0.000 1.230 338 S CA -0.346 57.868 58.200 0.023 0.000 1.053 338 S CB 0.382 63.598 63.200 0.026 0.000 0.955 338 S HN 0.656 nan 8.310 nan 0.000 0.488 339 I N 1.049 121.634 120.570 0.025 0.000 2.608 339 I HA 0.682 4.852 4.170 0.001 0.000 0.295 339 I C -2.442 173.694 176.117 0.031 0.000 1.049 339 I CA -2.492 58.823 61.300 0.025 0.000 1.063 339 I CB 1.432 39.445 38.000 0.021 0.000 1.248 339 I HN 0.335 nan 8.210 nan 0.000 0.424 340 P HA 0.216 nan 4.420 nan 0.000 0.274 340 P C -1.105 176.219 177.300 0.041 0.000 1.231 340 P CA -0.289 62.833 63.100 0.037 0.000 0.790 340 P CB 0.809 32.529 31.700 0.033 0.000 0.951 341 Q N 0.592 120.423 119.800 0.052 0.000 2.332 341 Q HA 0.337 4.678 4.340 0.001 0.000 0.263 341 Q C 0.493 176.525 176.000 0.053 0.000 0.979 341 Q CA 0.097 55.939 55.803 0.066 0.000 0.885 341 Q CB 0.682 29.481 28.738 0.102 0.000 1.218 341 Q HN 0.637 nan 8.270 nan 0.000 0.405 342 S N 1.131 116.862 115.700 0.051 0.000 2.851 342 S HA 0.377 4.848 4.470 0.001 0.000 0.313 342 S C 0.645 175.272 174.600 0.045 0.000 1.163 342 S CA -0.900 57.323 58.200 0.040 0.000 0.850 342 S CB 0.369 63.586 63.200 0.028 0.000 1.245 342 S HN 0.738 nan 8.310 nan 0.000 0.558 343 I N 1.250 121.840 120.570 0.033 0.000 2.423 343 I HA -0.164 4.007 4.170 0.001 0.000 0.254 343 I C 1.975 178.109 176.117 0.029 0.000 1.151 343 I CA 1.517 62.836 61.300 0.032 0.000 1.421 343 I CB -0.287 37.725 38.000 0.019 0.000 1.079 343 I HN 0.715 nan 8.210 nan 0.000 0.431 344 S N 0.289 116.003 115.700 0.023 0.000 2.406 344 S HA -0.144 4.327 4.470 0.001 0.000 0.228 344 S C 1.645 176.253 174.600 0.012 0.000 1.020 344 S CA 1.345 59.553 58.200 0.014 0.000 0.965 344 S CB -0.090 63.117 63.200 0.012 0.000 0.798 344 S HN 0.511 nan 8.310 nan 0.000 0.488 345 E N 0.281 120.495 120.200 0.024 0.000 2.251 345 E HA 0.028 4.379 4.350 0.001 0.000 0.194 345 E C 2.005 178.618 176.600 0.022 0.000 0.964 345 E CA 0.980 57.389 56.400 0.015 0.000 0.868 345 E CB -0.094 29.623 29.700 0.029 0.000 0.828 345 E HN 0.564 nan 8.360 nan 0.000 0.481 346 T N -1.515 113.099 114.554 0.099 0.000 3.144 346 T HA 0.084 4.435 4.350 0.001 0.000 0.249 346 T C 0.743 175.559 174.700 0.194 0.000 1.089 346 T CA 0.195 62.440 62.100 0.242 0.000 0.989 346 T CB -0.396 68.652 68.868 0.299 0.000 0.992 346 T HN 0.110 nan 8.240 nan 0.000 0.540 347 T N -1.960 112.636 114.554 0.071 0.000 2.930 347 T HA 0.805 5.156 4.350 0.001 0.000 0.290 347 T C -0.088 174.607 174.700 -0.009 0.000 1.052 347 T CA -0.526 61.598 62.100 0.040 0.000 1.017 347 T CB 2.013 70.895 68.868 0.023 0.000 1.137 347 T HN 0.508 nan 8.240 nan 0.000 0.511 348 G N 0.683 109.468 108.800 -0.025 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 -3.105 171.732 174.900 -0.105 0.000 1.442 348 G CA -1.135 43.934 45.100 -0.053 0.000 0.792 348 G HN 0.803 nan 8.290 nan 0.000 0.491 349 P HA 0.219 nan 4.420 nan 0.000 0.271 349 P C -1.071 175.918 177.300 -0.517 0.000 1.218 349 P CA -0.333 62.517 63.100 -0.417 0.000 0.780 349 P CB 1.211 32.555 31.700 -0.592 0.000 0.901 350 N N 1.789 120.161 118.700 -0.547 0.000 2.372 350 N HA 0.229 4.970 4.740 0.001 0.000 0.285 350 N C -0.895 174.317 175.510 -0.496 0.000 1.008 350 N CA -0.581 52.250 53.050 -0.365 0.000 0.880 350 N CB 0.534 38.889 38.487 -0.220 0.000 1.239 350 N HN 0.212 nan 8.380 nan 0.000 0.484 351 F N 1.265 121.222 119.950 0.012 0.000 2.750 351 F HA 0.250 4.778 4.527 0.001 0.000 0.297 351 F C 1.846 177.707 175.800 0.103 0.000 1.138 351 F CA -0.334 57.701 58.000 0.057 0.000 1.346 351 F CB 0.454 39.548 39.000 0.155 0.000 0.965 351 F HN 0.400 nan 8.300 nan 0.000 0.514 352 S N -0.910 114.829 115.700 0.065 0.000 2.423 352 S HA -0.176 4.295 4.470 0.001 0.000 0.231 352 S C 1.359 176.032 174.600 0.122 0.000 1.014 352 S CA 1.206 59.438 58.200 0.055 0.000 0.965 352 S CB -0.434 62.681 63.200 -0.141 0.000 0.785 352 S HN 0.597 nan 8.310 nan 0.000 0.495 353 H N -0.597 118.541 119.070 0.114 0.000 2.539 353 H HA 0.307 4.864 4.556 0.001 0.000 0.269 353 H C 0.002 175.324 175.328 -0.010 0.000 0.980 353 H CA -0.655 55.425 56.048 0.052 0.000 1.152 353 H CB 0.195 29.971 29.762 0.023 0.000 1.407 353 H HN 0.153 nan 8.280 nan 0.000 0.564 354 L N 1.727 122.959 121.223 0.015 0.000 2.416 354 L HA 0.229 4.570 4.340 0.001 0.000 0.272 354 L C 0.871 177.443 176.870 -0.496 0.000 1.161 354 L CA -0.055 54.624 54.840 -0.268 0.000 0.845 354 L CB 0.746 42.552 42.059 -0.421 0.000 1.119 354 L HN 0.117 nan 8.230 nan 0.000 0.464 355 G N 5.060 113.658 108.800 -0.337 0.000 2.519 355 G HA2 0.282 4.242 3.960 0.001 0.000 0.306 355 G HA3 0.282 4.242 3.960 0.001 0.000 0.306 355 G C -0.601 174.148 174.900 -0.252 0.000 0.965 355 G CA -0.368 44.607 45.100 -0.208 0.000 1.291 355 G HN 0.420 nan 8.290 nan 0.000 0.450 356 F N 1.694 121.676 119.950 0.054 0.000 2.412 356 F HA 0.454 4.982 4.527 0.001 0.000 0.348 356 F C 1.285 177.112 175.800 0.044 0.000 1.102 356 F CA -0.417 57.616 58.000 0.054 0.000 1.196 356 F CB 1.349 40.386 39.000 0.063 0.000 1.144 356 F HN 0.470 nan 8.300 nan 0.000 0.541 357 G N 0.928 109.863 108.800 0.225 0.000 2.503 357 G HA2 0.391 4.351 3.960 0.001 0.000 0.257 357 G HA3 0.391 4.351 3.960 0.001 0.000 0.257 357 G C 0.756 175.724 174.900 0.113 0.000 1.214 357 G CA -0.172 44.999 45.100 0.118 0.000 0.839 357 G HN 0.927 nan 8.290 nan 0.000 0.559 358 A N 0.762 123.562 122.820 -0.033 0.000 1.972 358 A HA -0.073 4.247 4.320 0.001 0.000 0.219 358 A C 1.573 179.096 177.584 -0.102 0.000 1.169 358 A CA 1.310 53.277 52.037 -0.117 0.000 0.635 358 A CB -0.302 18.503 19.000 -0.326 0.000 0.810 358 A HN 0.659 nan 8.150 nan 0.000 0.446 359 H N -1.015 118.100 119.070 0.075 0.000 2.528 359 H HA 0.143 4.700 4.556 0.001 0.000 0.282 359 H C 0.357 175.676 175.328 -0.015 0.000 1.097 359 H CA -0.137 55.887 56.048 -0.040 0.000 1.121 359 H CB 0.032 29.782 29.762 -0.019 0.000 1.590 359 H HN 0.387 nan 8.280 nan 0.000 0.553 360 D N 0.499 121.020 120.400 0.202 0.000 2.182 360 D HA -0.136 4.505 4.640 0.001 0.000 0.201 360 D C 1.809 178.280 176.300 0.284 0.000 0.986 360 D CA 1.244 55.388 54.000 0.239 0.000 0.847 360 D CB 0.021 41.004 40.800 0.304 0.000 0.942 360 D HN 0.749 nan 8.370 nan 0.000 0.467 361 H N -2.423 116.787 119.070 0.233 0.000 2.575 361 H HA 0.222 4.779 4.556 0.001 0.000 0.267 361 H C -0.054 175.490 175.328 0.360 0.000 0.966 361 H CA -0.185 56.063 56.048 0.334 0.000 1.165 361 H CB 0.258 30.067 29.762 0.077 0.000 1.433 361 H HN -0.201 nan 8.280 nan 0.000 0.544 362 D N 1.144 121.448 120.400 -0.160 0.000 2.473 362 D HA 0.086 4.726 4.640 0.001 0.000 0.226 362 D C 0.314 176.638 176.300 0.040 0.000 1.089 362 D CA -0.491 53.464 54.000 -0.075 0.000 0.883 362 D CB 0.899 41.575 40.800 -0.208 0.000 1.029 362 D HN 0.214 nan 8.370 nan 0.000 0.517 363 L N 3.336 124.625 121.223 0.110 0.000 2.622 363 L HA -0.007 4.334 4.340 0.001 0.000 0.233 363 L C 1.931 178.904 176.870 0.172 0.000 1.156 363 L CA 0.486 55.377 54.840 0.084 0.000 0.866 363 L CB -0.240 41.872 42.059 0.088 0.000 0.980 363 L HN 0.401 nan 8.230 nan 0.000 0.448 364 L N -1.628 119.688 121.223 0.154 0.000 2.375 364 L HA 0.067 4.407 4.340 0.001 0.000 0.215 364 L C 1.634 178.550 176.870 0.076 0.000 1.108 364 L CA 1.352 56.283 54.840 0.150 0.000 0.830 364 L CB 0.095 42.214 42.059 0.101 0.000 0.959 364 L HN 0.189 nan 8.230 nan 0.000 0.457 365 L N -1.390 119.836 121.223 0.006 0.000 2.993 365 L HA 0.162 4.503 4.340 0.001 0.000 0.264 365 L C 1.372 178.232 176.870 -0.015 0.000 1.154 365 L CA 0.091 54.886 54.840 -0.076 0.000 0.972 365 L CB -0.075 41.790 42.059 -0.323 0.000 1.373 365 L HN 0.246 nan 8.230 nan 0.000 0.564 366 N N -0.028 118.704 118.700 0.054 0.000 2.515 366 N HA -0.162 4.579 4.740 0.001 0.000 0.185 366 N C 1.234 176.829 175.510 0.142 0.000 1.109 366 N CA 0.924 54.037 53.050 0.105 0.000 0.903 366 N CB -0.138 38.414 38.487 0.108 0.000 0.969 366 N HN 0.268 nan 8.380 nan 0.000 0.450 367 F N 0.874 120.804 119.950 -0.035 0.000 2.592 367 F HA 0.344 4.872 4.527 0.001 0.000 0.280 367 F C 0.264 176.058 175.800 -0.009 0.000 1.083 367 F CA -0.692 57.285 58.000 -0.038 0.000 1.365 367 F CB -0.225 38.731 39.000 -0.074 0.000 1.100 367 F HN -0.023 nan 8.300 nan 0.000 0.633 368 N N 2.068 120.790 118.700 0.037 0.000 1.604 368 N HA -0.270 4.471 4.740 0.001 0.000 0.396 368 N C 0.051 175.490 175.510 -0.118 0.000 1.139 368 N CA 0.588 53.626 53.050 -0.019 0.000 0.747 368 N CB -0.080 38.398 38.487 -0.016 0.000 0.960 368 N HN 0.433 nan 8.380 nan 0.000 0.563 369 N N 1.936 120.592 118.700 -0.073 0.000 2.159 369 N HA 0.131 4.872 4.740 0.001 0.000 0.217 369 N C 0.914 176.404 175.510 -0.032 0.000 1.223 369 N CA 0.719 53.714 53.050 -0.092 0.000 0.896 369 N CB 1.203 39.626 38.487 -0.105 0.000 1.064 369 N HN 0.753 nan 8.380 nan 0.000 0.518 370 G N -0.589 108.207 108.800 -0.007 0.000 3.859 370 G HA2 0.096 4.057 3.960 0.001 0.000 0.220 370 G HA3 0.096 4.057 3.960 0.001 0.000 0.220 370 G C 0.224 175.133 174.900 0.015 0.000 0.892 370 G CA 0.098 45.200 45.100 0.003 0.000 0.858 370 G HN 0.508 nan 8.290 nan 0.000 0.625 371 G N -0.699 108.118 108.800 0.029 0.000 2.650 371 G HA2 0.607 4.568 3.960 0.001 0.000 0.310 371 G HA3 0.607 4.568 3.960 0.001 0.000 0.310 371 G C -1.946 172.984 174.900 0.050 0.000 1.270 371 G CA -0.677 44.443 45.100 0.033 0.000 0.810 371 G HN 0.529 nan 8.290 nan 0.000 0.493 372 L N 1.434 122.685 121.223 0.046 0.000 2.343 372 L HA 0.579 4.920 4.340 0.001 0.000 0.275 372 L C -1.957 174.952 176.870 0.065 0.000 1.056 372 L CA -1.615 53.258 54.840 0.055 0.000 0.804 372 L CB 1.298 43.377 42.059 0.033 0.000 1.203 372 L HN 0.239 nan 8.230 nan 0.000 0.440 373 P HA 0.289 nan 4.420 nan 0.000 0.274 373 P C -0.781 176.507 177.300 -0.021 0.000 1.231 373 P CA -0.211 62.923 63.100 0.056 0.000 0.790 373 P CB 0.519 32.268 31.700 0.083 0.000 0.951 374 I N 1.732 122.272 120.570 -0.050 0.000 2.325 374 I HA 0.594 4.765 4.170 0.001 0.000 0.291 374 I C 0.957 177.000 176.117 -0.123 0.000 1.019 374 I CA 0.595 61.856 61.300 -0.064 0.000 1.302 374 I CB 0.349 38.323 38.000 -0.043 0.000 1.401 374 I HN 0.519 nan 8.210 nan 0.000 0.485 375 G N 4.551 113.286 108.800 -0.108 0.000 2.352 375 G HA2 0.069 4.030 3.960 0.001 0.000 0.302 375 G HA3 0.069 4.030 3.960 0.001 0.000 0.302 375 G C -1.460 173.379 174.900 -0.101 0.000 1.370 375 G CA -1.012 44.007 45.100 -0.135 0.000 0.918 375 G HN 0.538 nan 8.290 nan 0.000 0.610 376 E N 0.928 121.066 120.200 -0.103 0.000 2.220 376 E HA 0.255 4.606 4.350 0.001 0.000 0.272 376 E C 0.272 176.849 176.600 -0.038 0.000 1.099 376 E CA -0.087 56.275 56.400 -0.064 0.000 0.907 376 E CB 0.661 30.317 29.700 -0.072 0.000 1.022 376 E HN 0.352 nan 8.360 nan 0.000 0.428 377 R N 3.550 124.047 120.500 -0.006 0.000 2.404 377 R HA 0.194 4.534 4.340 0.001 0.000 0.315 377 R C 0.281 176.623 176.300 0.071 0.000 1.032 377 R CA 0.247 56.365 56.100 0.030 0.000 0.992 377 R CB -0.308 30.011 30.300 0.031 0.000 0.959 377 R HN 0.541 nan 8.270 nan 0.000 0.428 378 I N -0.858 119.781 120.570 0.114 0.000 2.969 378 I HA 0.574 4.745 4.170 0.001 0.000 0.307 378 I C -0.710 175.540 176.117 0.223 0.000 1.149 378 I CA -1.326 60.088 61.300 0.191 0.000 1.008 378 I CB 2.100 40.275 38.000 0.291 0.000 1.232 378 I HN 0.355 nan 8.210 nan 0.000 0.435 379 I N 3.721 124.439 120.570 0.248 0.000 2.406 379 I HA 0.452 4.622 4.170 0.001 0.000 0.290 379 I C -0.839 175.477 176.117 0.332 0.000 0.999 379 I CA -1.054 60.398 61.300 0.254 0.000 1.124 379 I CB 2.106 40.209 38.000 0.171 0.000 1.289 379 I HN 0.304 nan 8.210 nan 0.000 0.441 380 V N 6.024 126.178 119.914 0.401 0.000 2.334 380 V HA 0.750 4.871 4.120 0.001 0.000 0.281 380 V C 0.157 176.496 176.094 0.409 0.000 1.016 380 V CA -0.253 62.330 62.300 0.473 0.000 0.832 380 V CB 1.107 33.279 31.823 0.582 0.000 0.999 380 V HN 0.851 nan 8.190 nan 0.000 0.439 381 A N 3.723 126.655 122.820 0.187 0.000 2.485 381 A HA 1.088 5.409 4.320 0.001 0.000 0.292 381 A C 0.049 177.433 177.584 -0.333 0.000 1.147 381 A CA -0.087 51.848 52.037 -0.171 0.000 0.750 381 A CB 2.233 21.184 19.000 -0.082 0.000 1.331 381 A HN 1.408 nan 8.150 nan 0.000 0.419 382 G N -0.502 107.887 108.800 -0.684 0.000 2.325 382 G HA2 0.518 4.479 3.960 0.001 0.000 0.295 382 G HA3 0.518 4.479 3.960 0.001 0.000 0.295 382 G C -1.583 173.166 174.900 -0.252 0.000 1.274 382 G CA -0.675 44.217 45.100 -0.347 0.000 0.857 382 G HN 0.774 nan 8.290 nan 0.000 0.499 383 R N -0.889 119.538 120.500 -0.121 0.000 2.750 383 R HA 0.666 5.007 4.340 0.001 0.000 0.281 383 R C -1.357 174.909 176.300 -0.057 0.000 0.972 383 R CA -0.618 55.337 56.100 -0.242 0.000 0.912 383 R CB 2.349 32.334 30.300 -0.525 0.000 1.187 383 R HN 0.396 nan 8.270 nan 0.000 0.464 384 V N 5.273 125.165 119.914 -0.036 0.000 2.328 384 V HA 0.350 4.471 4.120 0.001 0.000 0.278 384 V C 0.053 176.115 176.094 -0.052 0.000 1.021 384 V CA -0.548 61.745 62.300 -0.011 0.000 0.838 384 V CB 1.081 32.931 31.823 0.046 0.000 0.999 384 V HN 0.574 nan 8.190 nan 0.000 0.447 385 V N 1.611 121.492 119.914 -0.056 0.000 3.113 385 V HA 0.871 4.991 4.120 0.001 0.000 0.316 385 V C -0.569 175.522 176.094 -0.004 0.000 1.125 385 V CA -0.801 61.477 62.300 -0.037 0.000 1.026 385 V CB 2.295 34.084 31.823 -0.057 0.000 1.080 385 V HN 0.739 nan 8.190 nan 0.000 0.444 386 D N 0.060 120.478 120.400 0.029 0.000 2.569 386 D HA 0.286 4.927 4.640 0.001 0.000 0.266 386 D C 0.735 177.036 176.300 0.003 0.000 1.164 386 D CA -0.532 53.499 54.000 0.053 0.000 1.071 386 D CB 1.163 42.043 40.800 0.133 0.000 1.183 386 D HN 0.592 nan 8.370 nan 0.000 0.613 387 Q N -1.331 118.435 119.800 -0.057 0.000 2.291 387 Q HA -0.139 4.202 4.340 0.001 0.000 0.206 387 Q C 1.092 176.935 176.000 -0.262 0.000 0.976 387 Q CA 1.229 56.910 55.803 -0.204 0.000 0.875 387 Q CB -0.285 28.266 28.738 -0.312 0.000 0.927 387 Q HN 0.533 nan 8.270 nan 0.000 0.450 388 Y N -1.114 119.170 120.300 -0.026 0.000 2.511 388 Y HA 0.121 4.672 4.550 0.002 0.000 0.279 388 Y C 1.633 177.516 175.900 -0.028 0.000 1.157 388 Y CA 0.410 58.494 58.100 -0.027 0.000 1.300 388 Y CB 0.723 39.168 38.460 -0.026 0.000 1.052 388 Y HN 0.216 nan 8.280 nan 0.000 0.529 389 G N 0.452 109.303 108.800 0.084 0.000 2.175 389 G HA2 -0.301 3.660 3.960 0.001 0.000 0.244 389 G HA3 -0.301 3.660 3.960 0.001 0.000 0.244 389 G C 0.303 175.224 174.900 0.035 0.000 0.982 389 G CA -0.063 45.059 45.100 0.036 0.000 0.641 389 G HN 0.294 nan 8.290 nan 0.000 0.527 390 K N 1.411 121.851 120.400 0.067 0.000 2.368 390 K HA 0.420 4.741 4.320 0.001 0.000 0.282 390 K C -2.254 174.356 176.600 0.018 0.000 1.035 390 K CA -1.545 54.766 56.287 0.040 0.000 0.973 390 K CB 0.769 33.300 32.500 0.051 0.000 0.957 390 K HN 0.057 nan 8.250 nan 0.000 0.474 391 P HA -0.018 nan 4.420 nan 0.000 0.272 391 P C -1.143 176.157 177.300 0.000 0.000 1.223 391 P CA -0.378 62.703 63.100 -0.031 0.000 0.784 391 P CB 0.714 32.386 31.700 -0.045 0.000 0.923 392 V N 4.655 124.570 119.914 0.001 0.000 2.257 392 V HA 0.274 4.395 4.120 0.001 0.000 0.269 392 V C -1.873 174.240 176.094 0.032 0.000 1.040 392 V CA -1.687 60.633 62.300 0.033 0.000 0.813 392 V CB 0.730 32.584 31.823 0.050 0.000 1.065 392 V HN 0.572 nan 8.190 nan 0.000 0.457 393 P HA 0.273 nan 4.420 nan 0.000 0.279 393 P C -0.135 177.194 177.300 0.048 0.000 1.252 393 P CA -0.362 62.760 63.100 0.036 0.000 0.811 393 P CB 0.506 32.225 31.700 0.031 0.000 1.035 394 N N -2.281 116.448 118.700 0.049 0.000 2.714 394 N HA -0.155 4.586 4.740 0.001 0.000 0.252 394 N C -0.290 175.280 175.510 0.100 0.000 1.014 394 N CA 0.902 53.990 53.050 0.064 0.000 0.735 394 N CB -1.473 37.047 38.487 0.055 0.000 0.924 394 N HN 0.471 nan 8.380 nan 0.000 0.540 395 T N 0.045 114.660 114.554 0.101 0.000 2.940 395 T HA 0.601 4.952 4.350 0.001 0.000 0.288 395 T C -0.613 174.175 174.700 0.145 0.000 1.033 395 T CA -0.745 61.439 62.100 0.141 0.000 1.033 395 T CB 1.083 70.017 68.868 0.109 0.000 1.079 395 T HN 0.208 nan 8.240 nan 0.000 0.496 396 L N 4.934 126.276 121.223 0.198 0.000 2.265 396 L HA 0.626 4.966 4.340 0.001 0.000 0.288 396 L C -1.053 175.864 176.870 0.078 0.000 1.058 396 L CA -0.136 54.772 54.840 0.113 0.000 0.809 396 L CB 0.875 42.922 42.059 -0.019 0.000 1.179 396 L HN 0.379 nan 8.230 nan 0.000 0.429 397 V N 5.232 125.190 119.914 0.072 0.000 2.378 397 V HA 0.475 4.596 4.120 0.001 0.000 0.288 397 V C -0.227 175.976 176.094 0.180 0.000 1.016 397 V CA -0.667 61.699 62.300 0.111 0.000 0.840 397 V CB 1.271 33.117 31.823 0.038 0.000 0.994 397 V HN 0.753 nan 8.190 nan 0.000 0.431 398 E N 4.916 125.176 120.200 0.100 0.000 2.227 398 E HA 0.826 5.177 4.350 0.001 0.000 0.268 398 E C -0.741 175.783 176.600 -0.128 0.000 0.907 398 E CA -0.862 55.572 56.400 0.058 0.000 0.786 398 E CB 2.430 32.181 29.700 0.085 0.000 1.191 398 E HN 0.734 nan 8.360 nan 0.000 0.411 399 M N 0.469 119.915 119.600 -0.257 0.000 2.470 399 M HA 0.689 5.169 4.480 0.001 0.000 0.285 399 M C -1.986 174.280 176.300 -0.057 0.000 1.213 399 M CA -0.697 54.314 55.300 -0.481 0.000 0.901 399 M CB 1.177 32.967 32.600 -1.351 0.000 1.718 399 M HN 0.553 nan 8.290 nan 0.000 0.469 400 W N 1.245 122.372 121.300 -0.288 0.000 3.127 400 W HA 0.866 5.527 4.660 0.002 0.000 0.330 400 W C -1.538 174.960 176.519 -0.035 0.000 1.187 400 W CA -0.466 56.776 57.345 -0.171 0.000 1.198 400 W CB 0.931 30.296 29.460 -0.159 0.000 1.408 400 W HN 1.166 nan 8.180 nan 0.000 0.529 401 Q N 1.710 121.579 119.800 0.115 0.000 2.814 401 Q HA 0.833 5.174 4.340 0.001 0.000 0.322 401 Q C -1.326 174.772 176.000 0.164 0.000 0.861 401 Q CA -1.276 54.580 55.803 0.088 0.000 0.773 401 Q CB 1.537 30.304 28.738 0.049 0.000 1.423 401 Q HN 0.849 nan 8.270 nan 0.000 0.495 402 A N 0.776 123.675 122.820 0.132 0.000 2.247 402 A HA 0.646 4.967 4.320 0.001 0.000 0.313 402 A C -0.378 177.316 177.584 0.184 0.000 1.109 402 A CA -0.191 51.936 52.037 0.149 0.000 0.890 402 A CB 0.226 19.302 19.000 0.127 0.000 1.239 402 A HN 0.823 nan 8.150 nan 0.000 0.506 403 N N -0.877 117.885 118.700 0.103 0.000 2.431 403 N HA 0.413 5.154 4.740 0.001 0.000 0.289 403 N C 0.851 176.270 175.510 -0.152 0.000 1.277 403 N CA 0.165 53.135 53.050 -0.132 0.000 0.972 403 N CB 0.000 38.456 38.487 -0.052 0.000 1.143 403 N HN 0.609 nan 8.380 nan 0.000 0.578 404 A N -1.594 121.094 122.820 -0.220 0.000 2.125 404 A HA 0.069 4.389 4.320 0.001 0.000 0.219 404 A C 1.757 179.320 177.584 -0.035 0.000 1.156 404 A CA 1.622 53.573 52.037 -0.143 0.000 0.671 404 A CB -1.406 17.502 19.000 -0.153 0.000 0.794 404 A HN 0.813 nan 8.150 nan 0.000 0.459 405 G N -2.588 106.221 108.800 0.015 0.000 2.921 405 G HA2 0.386 4.346 3.960 0.001 0.000 0.213 405 G HA3 0.386 4.346 3.960 0.001 0.000 0.213 405 G C 1.035 176.093 174.900 0.263 0.000 1.143 405 G CA 0.513 45.675 45.100 0.103 0.000 0.764 405 G HN 1.588 nan 8.290 nan 0.000 0.542 406 G N -0.599 108.343 108.800 0.236 0.000 2.148 406 G HA2 -0.206 3.755 3.960 0.001 0.000 0.203 406 G HA3 -0.206 3.755 3.960 0.001 0.000 0.203 406 G C 0.252 175.299 174.900 0.245 0.000 0.993 406 G CA 0.074 45.395 45.100 0.368 0.000 0.661 406 G HN 0.611 nan 8.290 nan 0.000 0.518 407 R N 1.316 121.914 120.500 0.163 0.000 2.254 407 R HA 0.622 4.963 4.340 0.001 0.000 0.318 407 R C 0.007 176.323 176.300 0.027 0.000 1.031 407 R CA -0.265 55.884 56.100 0.082 0.000 0.905 407 R CB 0.400 30.734 30.300 0.057 0.000 1.050 407 R HN 0.394 nan 8.270 nan 0.000 0.456 408 E N 2.636 122.814 120.200 -0.036 0.000 2.191 408 E HA 0.226 4.577 4.350 0.001 0.000 0.278 408 E C -0.596 176.010 176.600 0.010 0.000 0.972 408 E CA -0.852 55.539 56.400 -0.014 0.000 0.804 408 E CB 1.549 31.209 29.700 -0.066 0.000 1.110 408 E HN 0.335 nan 8.360 nan 0.000 0.394 409 R N 3.523 124.019 120.500 -0.007 0.000 3.247 409 R HA 0.015 4.356 4.340 0.001 0.000 0.212 409 R C -0.813 175.503 176.300 0.026 0.000 1.604 409 R CA 0.314 56.392 56.100 -0.036 0.000 1.279 409 R CB -0.368 29.836 30.300 -0.161 0.000 1.277 409 R HN 0.445 nan 8.270 nan 0.000 0.669 410 H N 1.199 120.235 119.070 -0.057 0.000 3.046 410 H HA 0.123 4.680 4.556 0.001 0.000 0.363 410 H C -0.150 175.158 175.328 -0.032 0.000 1.203 410 H CA -0.648 55.370 56.048 -0.050 0.000 1.169 410 H CB 1.647 31.376 29.762 -0.054 0.000 1.851 410 H HN 0.175 nan 8.280 nan 0.000 0.546 411 K N 1.646 122.028 120.400 -0.030 0.000 2.209 411 K HA -0.033 4.288 4.320 0.001 0.000 0.204 411 K C 1.285 177.973 176.600 0.147 0.000 1.048 411 K CA 1.531 57.840 56.287 0.037 0.000 0.940 411 K CB 0.032 32.499 32.500 -0.054 0.000 0.729 411 K HN 0.520 nan 8.250 nan 0.000 0.451 412 N N 0.289 119.192 118.700 0.338 0.000 2.463 412 N HA -0.073 4.668 4.740 0.001 0.000 0.181 412 N C -0.313 175.242 175.510 0.076 0.000 1.078 412 N CA 0.024 53.173 53.050 0.166 0.000 0.902 412 N CB 0.207 38.767 38.487 0.121 0.000 0.970 412 N HN 0.066 nan 8.380 nan 0.000 0.451 413 D N 1.015 121.461 120.400 0.076 0.000 2.393 413 D HA 0.092 4.733 4.640 0.001 0.000 0.232 413 D C 0.100 176.434 176.300 0.055 0.000 1.192 413 D CA -0.193 53.822 54.000 0.025 0.000 0.882 413 D CB 0.403 41.194 40.800 -0.015 0.000 1.038 413 D HN -0.104 nan 8.370 nan 0.000 0.499 414 R N 3.177 123.718 120.500 0.068 0.000 2.515 414 R HA 0.061 4.401 4.340 0.001 0.000 0.294 414 R C -0.242 176.130 176.300 0.119 0.000 1.021 414 R CA -0.626 55.518 56.100 0.074 0.000 1.081 414 R CB -1.041 29.294 30.300 0.058 0.000 1.263 414 R HN 0.433 nan 8.270 nan 0.000 0.557 415 Y N 2.203 122.494 120.300 -0.015 0.000 2.511 415 Y HA -0.038 4.512 4.550 0.001 0.000 0.332 415 Y C 1.624 177.531 175.900 0.013 0.000 1.177 415 Y CA -0.888 57.209 58.100 -0.004 0.000 1.422 415 Y CB 0.724 39.173 38.460 -0.017 0.000 1.271 415 Y HN 0.131 nan 8.280 nan 0.000 0.550 416 L N 3.202 124.256 121.223 -0.282 0.000 2.447 416 L HA 0.139 4.479 4.340 0.001 0.000 0.225 416 L C 0.989 177.598 176.870 -0.434 0.000 1.148 416 L CA 0.784 55.439 54.840 -0.309 0.000 0.808 416 L CB -0.948 41.018 42.059 -0.156 0.000 0.928 416 L HN 0.616 nan 8.230 nan 0.000 0.448 417 A N 2.252 124.585 122.820 -0.813 0.000 2.454 417 A HA 0.450 4.771 4.320 0.001 0.000 0.260 417 A C -1.892 175.562 177.584 -0.218 0.000 1.106 417 A CA -1.186 50.571 52.037 -0.467 0.000 0.780 417 A CB -0.494 18.236 19.000 -0.449 0.000 1.044 417 A HN 0.218 nan 8.150 nan 0.000 0.498 418 P HA 0.182 nan 4.420 nan 0.000 0.272 418 P C -0.426 176.858 177.300 -0.027 0.000 1.240 418 P CA -0.161 62.904 63.100 -0.060 0.000 0.791 418 P CB 0.634 32.309 31.700 -0.041 0.000 0.978 419 L N 0.940 122.161 121.223 -0.004 0.000 2.418 419 L HA 0.242 4.583 4.340 0.001 0.000 0.265 419 L C 1.000 177.891 176.870 0.034 0.000 1.143 419 L CA -0.174 54.677 54.840 0.018 0.000 0.809 419 L CB 0.306 42.378 42.059 0.022 0.000 1.124 419 L HN 0.366 nan 8.230 nan 0.000 0.456 420 D N 3.872 124.306 120.400 0.058 0.000 2.373 420 D HA 0.173 4.814 4.640 0.001 0.000 0.227 420 D C -1.646 174.735 176.300 0.136 0.000 1.091 420 D CA -1.868 52.181 54.000 0.083 0.000 0.840 420 D CB 1.757 42.605 40.800 0.082 0.000 1.060 420 D HN 0.238 nan 8.370 nan 0.000 0.502 421 P HA -0.083 nan 4.420 nan 0.000 0.226 421 P C -0.018 177.494 177.300 0.352 0.000 1.146 421 P CA 0.762 63.996 63.100 0.224 0.000 0.773 421 P CB 0.331 32.114 31.700 0.138 0.000 0.772 422 N N -1.881 117.007 118.700 0.313 0.000 2.204 422 N HA 0.179 4.920 4.740 0.001 0.000 0.219 422 N C -0.643 175.141 175.510 0.457 0.000 1.151 422 N CA -0.284 52.988 53.050 0.370 0.000 0.867 422 N CB 0.160 38.773 38.487 0.209 0.000 1.043 422 N HN 0.070 nan 8.380 nan 0.000 0.516 423 F N -0.396 119.615 119.950 0.102 0.000 2.507 423 F HA 0.534 5.062 4.527 0.001 0.000 0.328 423 F C 1.002 176.447 175.800 -0.592 0.000 1.136 423 F CA -0.858 57.070 58.000 -0.120 0.000 0.930 423 F CB 1.478 40.431 39.000 -0.079 0.000 1.166 423 F HN -0.070 nan 8.300 nan 0.000 0.436 424 G N 1.917 110.004 108.800 -1.188 0.000 2.570 424 G HA2 0.343 4.303 3.960 0.001 0.000 0.209 424 G HA3 0.343 4.303 3.960 0.001 0.000 0.209 424 G C 0.981 175.345 174.900 -0.894 0.000 1.168 424 G CA 0.280 44.669 45.100 -1.187 0.000 0.831 424 G HN 1.604 nan 8.290 nan 0.000 0.564 425 G N -1.201 106.897 108.800 -1.170 0.000 2.164 425 G HA2 -0.031 3.930 3.960 0.001 0.000 0.212 425 G HA3 -0.031 3.930 3.960 0.001 0.000 0.212 425 G C -0.241 174.492 174.900 -0.279 0.000 1.031 425 G CA 0.006 44.676 45.100 -0.717 0.000 0.730 425 G HN 1.083 nan 8.290 nan 0.000 0.501 426 V N -0.593 119.166 119.914 -0.258 0.000 2.638 426 V HA 0.961 5.082 4.120 0.001 0.000 0.306 426 V C 0.551 176.598 176.094 -0.078 0.000 1.052 426 V CA -0.097 62.136 62.300 -0.111 0.000 0.885 426 V CB 1.880 33.649 31.823 -0.089 0.000 0.999 426 V HN 1.244 nan 8.190 nan 0.000 0.424 427 G N 3.582 112.341 108.800 -0.067 0.000 2.696 427 G HA2 0.850 4.811 3.960 0.001 0.000 0.295 427 G HA3 0.850 4.811 3.960 0.001 0.000 0.295 427 G C -1.237 173.745 174.900 0.137 0.000 1.398 427 G CA -0.874 44.243 45.100 0.028 0.000 0.920 427 G HN 0.917 nan 8.290 nan 0.000 0.492 431 T N -0.357 114.177 114.554 -0.033 0.000 2.918 431 T HA 0.492 4.843 4.350 0.001 0.000 0.302 431 T C 0.155 174.864 174.700 0.016 0.000 1.045 431 T CA -0.125 61.991 62.100 0.027 0.000 1.114 431 T CB 0.643 69.556 68.868 0.075 0.000 0.965 431 T HN 0.669 nan 8.240 nan 0.000 0.540 432 D N 1.396 121.821 120.400 0.041 0.000 2.376 432 D HA 0.153 4.794 4.640 0.001 0.000 0.268 432 D C 1.278 177.610 176.300 0.054 0.000 1.252 432 D CA -0.749 53.277 54.000 0.043 0.000 1.041 432 D CB -0.324 40.510 40.800 0.056 0.000 1.109 432 D HN 0.396 nan 8.370 nan 0.000 0.552 433 S N -1.258 114.475 115.700 0.055 0.000 2.469 433 S HA -0.093 4.378 4.470 0.001 0.000 0.238 433 S C 0.638 175.271 174.600 0.055 0.000 0.998 433 S CA 0.835 59.065 58.200 0.050 0.000 0.957 433 S CB -0.230 62.996 63.200 0.044 0.000 0.764 433 S HN 0.450 nan 8.310 nan 0.000 0.514 434 D N -0.181 120.274 120.400 0.091 0.000 2.402 434 D HA 0.265 4.906 4.640 0.001 0.000 0.216 434 D C 1.278 177.535 176.300 -0.072 0.000 1.128 434 D CA 0.424 54.470 54.000 0.078 0.000 0.833 434 D CB 0.677 41.620 40.800 0.238 0.000 0.971 434 D HN 0.443 nan 8.370 nan 0.000 0.503 435 G N 1.006 109.783 108.800 -0.039 0.000 2.159 435 G HA2 -0.303 3.658 3.960 0.001 0.000 0.256 435 G HA3 -0.303 3.658 3.960 0.001 0.000 0.256 435 G C 0.041 174.868 174.900 -0.122 0.000 0.977 435 G CA -0.124 44.918 45.100 -0.096 0.000 0.652 435 G HN 0.330 nan 8.290 nan 0.000 0.531 436 Y N 0.167 120.485 120.300 0.029 0.000 2.309 436 Y HA 0.553 5.104 4.550 0.001 0.000 0.327 436 Y C 0.770 176.683 175.900 0.022 0.000 1.172 436 Y CA -0.049 58.046 58.100 -0.009 0.000 1.280 436 Y CB 0.630 39.052 38.460 -0.063 0.000 1.234 436 Y HN 0.429 nan 8.280 nan 0.000 0.512 437 Y N -0.810 119.562 120.300 0.119 0.000 2.605 437 Y HA 0.849 5.399 4.550 0.001 0.000 0.343 437 Y C -1.016 174.857 175.900 -0.045 0.000 1.036 437 Y CA -1.582 56.492 58.100 -0.044 0.000 1.065 437 Y CB 1.720 40.151 38.460 -0.049 0.000 1.288 437 Y HN 0.454 nan 8.280 nan 0.000 0.481 438 S N 1.027 116.643 115.700 -0.140 0.000 2.543 438 S HA 0.760 5.231 4.470 0.001 0.000 0.273 438 S C -1.794 172.713 174.600 -0.155 0.000 1.152 438 S CA -0.751 57.390 58.200 -0.098 0.000 0.910 438 S CB 0.771 63.942 63.200 -0.049 0.000 1.105 438 S HN 0.668 nan 8.310 nan 0.000 0.465 439 F N 0.910 121.059 119.950 0.331 0.000 2.576 439 F HA 0.674 5.202 4.527 0.001 0.000 0.313 439 F C 0.365 176.315 175.800 0.251 0.000 1.078 439 F CA -0.839 57.351 58.000 0.316 0.000 0.921 439 F CB 2.244 41.423 39.000 0.299 0.000 1.232 439 F HN 0.567 nan 8.300 nan 0.000 0.459 440 R N 1.842 122.595 120.500 0.421 0.000 2.409 440 R HA 0.617 4.958 4.340 0.001 0.000 0.313 440 R C -1.119 175.335 176.300 0.257 0.000 0.953 440 R CA -0.010 56.256 56.100 0.276 0.000 0.849 440 R CB 1.905 32.317 30.300 0.187 0.000 1.171 440 R HN 0.883 nan 8.270 nan 0.000 0.458 441 T N 3.131 117.832 114.554 0.245 0.000 2.645 441 T HA 0.521 4.872 4.350 0.001 0.000 0.300 441 T C -0.973 173.817 174.700 0.151 0.000 1.210 441 T CA -0.710 61.542 62.100 0.254 0.000 1.034 441 T CB 0.943 69.975 68.868 0.274 0.000 1.537 441 T HN 0.546 nan 8.240 nan 0.000 0.492 442 I N -0.116 120.484 120.570 0.049 0.000 2.607 442 I HA 0.669 4.840 4.170 0.001 0.000 0.305 442 I C -0.137 175.899 176.117 -0.135 0.000 0.995 442 I CA -1.145 60.083 61.300 -0.120 0.000 1.148 442 I CB 1.360 39.161 38.000 -0.333 0.000 1.323 442 I HN 0.529 nan 8.210 nan 0.000 0.461 443 K N 6.031 126.325 120.400 -0.177 0.000 2.402 443 K HA 0.298 4.619 4.320 0.001 0.000 0.285 443 K C -2.228 174.201 176.600 -0.285 0.000 1.054 443 K CA -1.425 54.675 56.287 -0.312 0.000 1.001 443 K CB 0.451 32.682 32.500 -0.449 0.000 0.946 443 K HN 0.465 nan 8.250 nan 0.000 0.473 444 P HA 0.066 nan 4.420 nan 0.000 0.271 444 P C -0.275 176.953 177.300 -0.120 0.000 1.218 444 P CA -0.331 62.692 63.100 -0.128 0.000 0.780 444 P CB 1.100 32.763 31.700 -0.061 0.000 0.901 445 G N 2.104 110.887 108.800 -0.028 0.000 2.462 445 G HA2 0.547 4.508 3.960 0.001 0.000 0.319 445 G HA3 0.547 4.508 3.960 0.001 0.000 0.319 445 G C -2.756 172.220 174.900 0.126 0.000 1.171 445 G CA -1.642 43.477 45.100 0.032 0.000 0.920 445 G HN 0.293 nan 8.290 nan 0.000 0.499 446 P HA 0.337 nan 4.420 nan 0.000 0.274 446 P C -1.266 176.248 177.300 0.358 0.000 1.246 446 P CA 0.022 63.232 63.100 0.184 0.000 0.795 446 P CB 0.495 32.326 31.700 0.218 0.000 1.006 447 Y N -1.701 118.721 120.300 0.203 0.000 2.571 447 Y HA 0.717 5.268 4.550 0.002 0.000 0.341 447 Y C -3.119 172.544 175.900 -0.395 0.000 1.076 447 Y CA -3.280 54.731 58.100 -0.148 0.000 1.029 447 Y CB 0.546 38.895 38.460 -0.184 0.000 1.308 447 Y HN 0.202 nan 8.280 nan 0.000 0.461 448 P HA 0.325 nan 4.420 nan 0.000 0.280 448 P C -1.267 175.973 177.300 -0.100 0.000 1.272 448 P CA -0.025 62.540 63.100 -0.892 0.000 0.819 448 P CB 1.833 32.644 31.700 -1.482 0.000 1.122 449 W N -0.728 120.358 121.300 -0.358 0.000 3.248 449 W HA 0.367 5.028 4.660 0.000 0.000 0.311 449 W C -1.055 175.387 176.519 -0.128 0.000 1.258 449 W CA -1.050 56.208 57.345 -0.145 0.000 1.191 449 W CB 0.344 29.797 29.460 -0.012 0.000 1.389 449 W HN 0.224 nan 8.180 nan 0.000 0.561 450 R N 2.744 123.201 120.500 -0.072 0.000 3.247 450 R HA 0.077 4.418 4.340 0.001 0.000 0.212 450 R C -0.049 176.048 176.300 -0.338 0.000 1.604 450 R CA 0.161 56.141 56.100 -0.200 0.000 1.279 450 R CB -0.103 30.154 30.300 -0.072 0.000 1.277 450 R HN 0.490 nan 8.270 nan 0.000 0.669 451 N N 0.722 119.005 118.700 -0.695 0.000 2.871 451 N HA 0.118 4.859 4.740 0.001 0.000 0.204 451 N C 0.628 175.879 175.510 -0.432 0.000 1.233 451 N CA 0.426 53.047 53.050 -0.714 0.000 1.124 451 N CB 0.177 37.794 38.487 -1.450 0.000 1.414 451 N HN 0.357 nan 8.380 nan 0.000 0.511 452 G N -0.385 108.149 108.800 -0.444 0.000 2.547 452 G HA2 0.319 4.280 3.960 0.001 0.000 0.291 452 G HA3 0.319 4.280 3.960 0.001 0.000 0.291 452 G C -1.800 172.969 174.900 -0.220 0.000 1.211 452 G CA -0.746 44.206 45.100 -0.246 0.000 0.950 452 G HN 0.285 nan 8.290 nan 0.000 0.504 453 P HA -0.016 nan 4.420 nan 0.000 0.223 453 P C 0.569 177.828 177.300 -0.068 0.000 1.151 453 P CA 1.042 64.088 63.100 -0.090 0.000 0.787 453 P CB 0.373 32.044 31.700 -0.047 0.000 0.788 454 N N -0.476 118.196 118.700 -0.046 0.000 2.646 454 N HA 0.068 4.809 4.740 0.001 0.000 0.296 454 N C -1.369 174.205 175.510 0.107 0.000 1.886 454 N CA -0.151 52.938 53.050 0.065 0.000 0.855 454 N CB -0.212 38.360 38.487 0.141 0.000 1.336 454 N HN -0.244 nan 8.380 nan 0.000 0.496 455 D N 0.159 120.486 120.400 -0.123 0.000 2.210 455 D HA 0.302 4.942 4.640 0.001 0.000 0.249 455 D C -0.601 175.669 176.300 -0.050 0.000 1.078 455 D CA 0.259 54.209 54.000 -0.084 0.000 0.875 455 D CB 0.681 41.237 40.800 -0.407 0.000 1.175 455 D HN 0.211 nan 8.370 nan 0.000 0.440 456 W N 2.012 123.411 121.300 0.164 0.000 2.781 456 W HA 0.309 4.969 4.660 0.001 0.000 0.333 456 W C 0.217 176.789 176.519 0.089 0.000 1.047 456 W CA -0.879 56.556 57.345 0.151 0.000 1.236 456 W CB 1.118 30.600 29.460 0.038 0.000 1.394 456 W HN -0.110 nan 8.180 nan 0.000 0.466 457 R N 4.042 124.567 120.500 0.040 0.000 2.389 457 R HA 0.280 4.621 4.340 0.001 0.000 0.295 457 R C -2.107 174.133 176.300 -0.100 0.000 1.075 457 R CA -2.172 53.761 56.100 -0.278 0.000 1.005 457 R CB -0.073 29.714 30.300 -0.855 0.000 0.987 457 R HN 0.187 nan 8.270 nan 0.000 0.452 458 P HA 0.075 nan 4.420 nan 0.000 0.274 458 P C -0.719 176.698 177.300 0.194 0.000 1.246 458 P CA -0.485 62.663 63.100 0.080 0.000 0.795 458 P CB 0.525 32.248 31.700 0.039 0.000 1.006 459 A N 2.414 125.336 122.820 0.170 0.000 2.545 459 A HA 0.215 4.536 4.320 0.001 0.000 0.253 459 A C 0.643 178.410 177.584 0.305 0.000 1.074 459 A CA 0.445 52.577 52.037 0.158 0.000 0.760 459 A CB -1.017 18.016 19.000 0.056 0.000 1.005 459 A HN 0.790 nan 8.150 nan 0.000 0.506 460 H N 0.216 119.310 119.070 0.040 0.000 3.016 460 H HA 0.697 5.254 4.556 0.001 0.000 0.362 460 H C -1.806 173.377 175.328 -0.242 0.000 1.233 460 H CA -1.320 54.589 56.048 -0.232 0.000 1.124 460 H CB 1.163 30.608 29.762 -0.527 0.000 1.850 460 H HN 0.413 nan 8.280 nan 0.000 0.549 461 I N 2.726 123.084 120.570 -0.353 0.000 2.447 461 I HA 0.172 4.343 4.170 0.001 0.000 0.287 461 I C -0.034 175.859 176.117 -0.373 0.000 1.023 461 I CA -0.644 60.477 61.300 -0.297 0.000 1.083 461 I CB 1.603 39.520 38.000 -0.139 0.000 1.245 461 I HN 0.452 nan 8.210 nan 0.000 0.434 462 H N 5.743 124.463 119.070 -0.583 0.000 2.652 462 H HA 0.325 4.882 4.556 0.002 0.000 0.349 462 H C -1.084 173.741 175.328 -0.840 0.000 1.099 462 H CA 0.379 55.895 56.048 -0.887 0.000 1.417 462 H CB 1.233 29.852 29.762 -1.904 0.000 1.457 462 H HN 0.305 nan 8.280 nan 0.000 0.568 463 F N -0.161 119.484 119.950 -0.508 0.000 2.561 463 F HA 0.459 4.987 4.527 0.002 0.000 0.321 463 F C 0.520 176.300 175.800 -0.032 0.000 1.065 463 F CA -0.605 57.263 58.000 -0.220 0.000 0.934 463 F CB 2.447 41.407 39.000 -0.066 0.000 1.215 463 F HN 0.565 nan 8.300 nan 0.000 0.471 464 G N 3.069 112.023 108.800 0.257 0.000 2.737 464 G HA2 0.657 4.618 3.960 0.001 0.000 0.290 464 G HA3 0.657 4.618 3.960 0.001 0.000 0.290 464 G C -1.849 173.175 174.900 0.206 0.000 1.482 464 G CA -0.419 44.846 45.100 0.275 0.000 1.017 464 G HN 0.392 nan 8.290 nan 0.000 0.529 465 I N 1.869 122.545 120.570 0.177 0.000 2.465 465 I HA 0.311 4.482 4.170 0.001 0.000 0.291 465 I C 1.324 177.512 176.117 0.118 0.000 1.014 465 I CA -0.638 60.743 61.300 0.136 0.000 1.093 465 I CB 2.175 40.243 38.000 0.114 0.000 1.267 465 I HN 0.533 nan 8.210 nan 0.000 0.431 466 S N 4.004 119.782 115.700 0.131 0.000 2.336 466 S HA 0.446 4.916 4.470 0.001 0.000 0.216 466 S C 1.121 175.782 174.600 0.102 0.000 1.032 466 S CA 0.468 58.761 58.200 0.155 0.000 0.973 466 S CB -0.664 62.711 63.200 0.293 0.000 0.888 466 S HN 1.437 nan 8.310 nan 0.000 0.455 467 G N 1.869 110.731 108.800 0.103 0.000 2.760 467 G HA2 -0.120 3.841 3.960 0.001 0.000 0.246 467 G HA3 -0.120 3.841 3.960 0.001 0.000 0.246 467 G C -2.099 172.839 174.900 0.062 0.000 1.359 467 G CA -0.250 44.891 45.100 0.069 0.000 0.861 467 G HN 0.372 nan 8.290 nan 0.000 0.541 468 P HA 0.121 nan 4.420 nan 0.000 0.233 468 P C 0.742 178.065 177.300 0.038 0.000 1.167 468 P CA 1.787 64.945 63.100 0.097 0.000 0.770 468 P CB 0.095 31.925 31.700 0.218 0.000 0.837 469 S N -0.877 114.761 115.700 -0.103 0.000 2.656 469 S HA 0.378 4.849 4.470 0.001 0.000 0.273 469 S C 0.832 175.322 174.600 -0.183 0.000 1.168 469 S CA -0.745 57.344 58.200 -0.185 0.000 0.817 469 S CB 0.402 63.365 63.200 -0.396 0.000 1.146 469 S HN -0.038 nan 8.310 nan 0.000 0.475 470 I N -1.350 119.135 120.570 -0.142 0.000 3.111 470 I HA 0.332 4.503 4.170 0.001 0.000 0.272 470 I C 1.976 178.011 176.117 -0.138 0.000 1.268 470 I CA 0.810 62.055 61.300 -0.093 0.000 1.467 470 I CB -0.502 37.469 38.000 -0.048 0.000 1.087 470 I HN 0.651 nan 8.210 nan 0.000 0.467 471 A N 1.810 124.472 122.820 -0.262 0.000 2.016 471 A HA -0.073 4.248 4.320 0.001 0.000 0.217 471 A C 2.387 179.802 177.584 -0.281 0.000 1.162 471 A CA 1.752 53.619 52.037 -0.283 0.000 0.662 471 A CB -1.010 17.746 19.000 -0.406 0.000 0.812 471 A HN 0.596 nan 8.150 nan 0.000 0.450 472 T N -2.519 111.825 114.554 -0.349 0.000 3.057 472 T HA 0.127 4.477 4.350 0.001 0.000 0.254 472 T C 0.884 175.546 174.700 -0.064 0.000 1.094 472 T CA 0.437 62.421 62.100 -0.194 0.000 1.088 472 T CB -0.320 68.433 68.868 -0.190 0.000 0.934 472 T HN 0.256 nan 8.240 nan 0.000 0.497 473 K N 1.628 121.996 120.400 -0.053 0.000 2.530 473 K HA 0.271 4.592 4.320 0.001 0.000 0.280 473 K C -0.850 175.769 176.600 0.032 0.000 1.004 473 K CA -0.174 56.121 56.287 0.013 0.000 1.071 473 K CB -0.195 32.317 32.500 0.020 0.000 0.876 473 K HN 0.366 nan 8.250 nan 0.000 0.487 474 L N 5.509 126.775 121.223 0.072 0.000 2.482 474 L HA 0.559 4.900 4.340 0.001 0.000 0.263 474 L C -1.558 175.393 176.870 0.134 0.000 0.957 474 L CA -0.464 54.432 54.840 0.093 0.000 0.836 474 L CB 1.647 43.770 42.059 0.106 0.000 1.324 474 L HN 0.752 nan 8.230 nan 0.000 0.406 475 I N 3.432 124.086 120.570 0.140 0.000 2.465 475 I HA 0.592 4.763 4.170 0.001 0.000 0.291 475 I C -0.235 175.966 176.117 0.140 0.000 1.014 475 I CA -0.168 61.238 61.300 0.177 0.000 1.093 475 I CB 2.151 40.286 38.000 0.225 0.000 1.267 475 I HN 0.687 nan 8.210 nan 0.000 0.431 476 T N 4.588 119.214 114.554 0.119 0.000 2.654 476 T HA 0.488 4.839 4.350 0.001 0.000 0.289 476 T C -1.656 172.998 174.700 -0.077 0.000 1.062 476 T CA -0.431 61.702 62.100 0.056 0.000 1.041 476 T CB 1.907 70.836 68.868 0.101 0.000 1.417 476 T HN 0.584 nan 8.240 nan 0.000 0.510 477 Q N 1.198 120.861 119.800 -0.229 0.000 2.305 477 Q HA 0.534 4.875 4.340 0.001 0.000 0.271 477 Q C -1.333 174.140 176.000 -0.877 0.000 1.046 477 Q CA -0.598 54.860 55.803 -0.575 0.000 0.798 477 Q CB 2.808 31.092 28.738 -0.756 0.000 1.286 477 Q HN 0.629 nan 8.270 nan 0.000 0.435 478 L N 2.606 123.221 121.223 -1.014 0.000 2.312 478 L HA 0.512 4.853 4.340 0.001 0.000 0.281 478 L C -1.592 174.499 176.870 -1.299 0.000 1.070 478 L CA -0.288 53.745 54.840 -1.344 0.000 0.805 478 L CB 0.471 41.637 42.059 -1.488 0.000 1.174 478 L HN 0.617 nan 8.230 nan 0.000 0.434 479 Y N 3.139 123.042 120.300 -0.661 0.000 2.598 479 Y HA 0.511 5.062 4.550 0.002 0.000 0.340 479 Y C -0.653 174.876 175.900 -0.619 0.000 1.038 479 Y CA -0.577 57.234 58.100 -0.481 0.000 1.100 479 Y CB 1.696 40.007 38.460 -0.248 0.000 1.281 479 Y HN 0.380 nan 8.280 nan 0.000 0.488 480 F N 0.385 120.312 119.950 -0.038 0.000 2.422 480 F HA 0.258 4.785 4.527 0.001 0.000 0.333 480 F C 0.414 176.228 175.800 0.023 0.000 1.095 480 F CA -1.065 56.866 58.000 -0.114 0.000 1.038 480 F CB 1.114 39.956 39.000 -0.264 0.000 1.156 480 F HN 0.422 nan 8.300 nan 0.000 0.483 481 E N 1.435 121.814 120.200 0.297 0.000 2.558 481 E HA 0.221 4.571 4.350 0.001 0.000 0.255 481 E C 1.129 177.838 176.600 0.182 0.000 0.968 481 E CA 1.110 57.649 56.400 0.232 0.000 0.939 481 E CB 0.137 30.000 29.700 0.271 0.000 0.921 481 E HN 0.908 nan 8.360 nan 0.000 0.477 482 G N 4.279 113.145 108.800 0.110 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 0.154 175.085 174.900 0.051 0.000 0.987 482 G CA 0.182 45.324 45.100 0.071 0.000 0.625 482 G HN 0.728 nan 8.290 nan 0.000 0.532 483 D N 1.873 122.313 120.400 0.067 0.000 2.479 483 D HA 0.173 4.814 4.640 0.001 0.000 0.257 483 D C 0.225 176.526 176.300 0.000 0.000 1.230 483 D CA -0.713 53.312 54.000 0.041 0.000 0.912 483 D CB 1.099 41.947 40.800 0.080 0.000 1.130 483 D HN 0.284 nan 8.370 nan 0.000 0.515 484 P HA -0.109 nan 4.420 nan 0.000 0.225 484 P C 1.468 178.742 177.300 -0.042 0.000 1.148 484 P CA 0.566 63.648 63.100 -0.031 0.000 0.779 484 P CB 0.329 32.007 31.700 -0.036 0.000 0.780 485 L N -1.231 119.969 121.223 -0.039 0.000 2.554 485 L HA 0.056 4.397 4.340 0.001 0.000 0.226 485 L C 2.527 179.348 176.870 -0.081 0.000 1.137 485 L CA 0.199 55.016 54.840 -0.038 0.000 0.863 485 L CB -0.507 41.549 42.059 -0.004 0.000 0.985 485 L HN -0.146 nan 8.230 nan 0.000 0.451 486 I N 1.106 121.604 120.570 -0.120 0.000 2.179 486 I HA -0.169 4.001 4.170 0.001 0.000 0.242 486 I C -0.305 175.687 176.117 -0.208 0.000 1.088 486 I CA 1.258 62.416 61.300 -0.237 0.000 1.357 486 I CB -1.236 36.619 38.000 -0.241 0.000 1.051 486 I HN 0.230 nan 8.210 nan 0.000 0.409 487 P HA -0.014 nan 4.420 nan 0.000 0.249 487 P C 1.180 178.432 177.300 -0.080 0.000 1.241 487 P CA 1.086 64.121 63.100 -0.108 0.000 0.781 487 P CB 0.217 31.870 31.700 -0.078 0.000 1.088 488 M N -1.501 118.057 119.600 -0.070 0.000 2.367 488 M HA 0.107 4.587 4.480 0.001 0.000 0.256 488 M C 0.819 177.112 176.300 -0.011 0.000 1.091 488 M CA -0.013 55.269 55.300 -0.030 0.000 1.049 488 M CB 0.403 32.999 32.600 -0.006 0.000 1.406 488 M HN -0.074 nan 8.290 nan 0.000 0.498 489 C N 3.897 123.168 119.300 -0.049 0.000 2.482 489 C HA 0.239 4.700 4.460 0.001 0.000 0.378 489 C C -0.800 174.169 174.990 -0.034 0.000 1.284 489 C CA -1.634 57.369 59.018 -0.024 0.000 1.826 489 C CB 0.385 28.049 27.740 -0.126 0.000 2.473 489 C HN 0.303 nan 8.230 nan 0.000 0.562 490 P HA -0.097 nan 4.420 nan 0.000 0.222 490 P C 1.480 178.766 177.300 -0.024 0.000 1.147 490 P CA 1.523 64.656 63.100 0.056 0.000 0.790 490 P CB 0.110 31.896 31.700 0.144 0.000 0.780 491 I N -0.757 119.712 120.570 -0.168 0.000 2.353 491 I HA -0.144 4.027 4.170 0.001 0.000 0.248 491 I C 2.414 178.399 176.117 -0.220 0.000 1.119 491 I CA 0.993 62.069 61.300 -0.373 0.000 1.417 491 I CB -0.405 37.218 38.000 -0.627 0.000 1.078 491 I HN -0.187 nan 8.210 nan 0.000 0.421 492 V N 0.727 120.497 119.914 -0.241 0.000 2.379 492 V HA -0.218 3.903 4.120 0.001 0.000 0.245 492 V C 2.088 178.077 176.094 -0.175 0.000 1.044 492 V CA 1.582 63.720 62.300 -0.270 0.000 1.036 492 V CB -0.640 30.907 31.823 -0.460 0.000 0.664 492 V HN 0.351 nan 8.190 nan 0.000 0.453 493 K N 1.058 121.380 120.400 -0.130 0.000 2.574 493 K HA -0.065 4.256 4.320 0.001 0.000 0.193 493 K C 2.147 178.720 176.600 -0.045 0.000 1.035 493 K CA 1.118 57.355 56.287 -0.083 0.000 0.982 493 K CB -0.200 32.267 32.500 -0.054 0.000 0.795 493 K HN 0.654 nan 8.250 nan 0.000 0.491 494 S N 0.506 116.187 115.700 -0.032 0.000 2.453 494 S HA -0.031 4.440 4.470 0.001 0.000 0.231 494 S C 0.860 175.454 174.600 -0.011 0.000 1.005 494 S CA 0.242 58.454 58.200 0.019 0.000 0.949 494 S CB -0.286 62.956 63.200 0.070 0.000 0.774 494 S HN 0.136 nan 8.310 nan 0.000 0.510 495 I N 1.901 122.432 120.570 -0.065 0.000 2.312 495 I HA 0.352 4.522 4.170 0.001 0.000 0.291 495 I C 1.369 177.412 176.117 -0.123 0.000 1.031 495 I CA -0.336 60.894 61.300 -0.116 0.000 1.293 495 I CB 1.333 39.220 38.000 -0.187 0.000 1.403 495 I HN 0.207 nan 8.210 nan 0.000 0.484 496 A N 5.248 128.005 122.820 -0.105 0.000 1.929 496 A HA -0.114 4.207 4.320 0.001 0.000 0.216 496 A C 1.133 178.650 177.584 -0.111 0.000 1.176 496 A CA 0.840 52.828 52.037 -0.082 0.000 0.628 496 A CB -0.430 18.546 19.000 -0.040 0.000 0.816 496 A HN 0.794 nan 8.150 nan 0.000 0.444 497 N N 0.567 119.159 118.700 -0.180 0.000 2.430 497 N HA 0.206 4.947 4.740 0.001 0.000 0.265 497 N C -1.672 173.688 175.510 -0.250 0.000 1.100 497 N CA -1.483 51.444 53.050 -0.206 0.000 0.961 497 N CB 1.332 39.643 38.487 -0.294 0.000 1.075 497 N HN 0.080 nan 8.380 nan 0.000 0.478 498 P HA -0.119 nan 4.420 nan 0.000 0.223 498 P C 0.132 177.352 177.300 -0.134 0.000 1.151 498 P CA 1.195 64.216 63.100 -0.131 0.000 0.787 498 P CB 0.328 31.982 31.700 -0.075 0.000 0.788 499 E N -0.091 120.030 120.200 -0.130 0.000 2.285 499 E HA 0.009 4.360 4.350 0.001 0.000 0.194 499 E C 2.126 178.630 176.600 -0.161 0.000 0.997 499 E CA 0.722 57.093 56.400 -0.049 0.000 0.845 499 E CB -0.274 29.497 29.700 0.118 0.000 0.782 499 E HN 0.217 nan 8.360 nan 0.000 0.491 500 A N 0.470 122.948 122.820 -0.571 0.000 1.975 500 A HA -0.045 4.276 4.320 0.001 0.000 0.215 500 A C 2.310 179.682 177.584 -0.353 0.000 1.170 500 A CA 0.486 52.020 52.037 -0.838 0.000 0.656 500 A CB -0.148 17.926 19.000 -1.543 0.000 0.821 500 A HN 0.106 nan 8.150 nan 0.000 0.449 501 V N 0.211 119.968 119.914 -0.261 0.000 2.515 501 V HA -0.220 3.900 4.120 0.001 0.000 0.250 501 V C 2.584 178.643 176.094 -0.058 0.000 1.058 501 V CA 1.763 63.973 62.300 -0.150 0.000 1.064 501 V CB -0.651 31.073 31.823 -0.165 0.000 0.675 501 V HN 0.519 nan 8.190 nan 0.000 0.461 502 Q N -0.284 119.491 119.800 -0.043 0.000 2.170 502 Q HA -0.208 4.133 4.340 0.001 0.000 0.203 502 Q C 2.220 178.261 176.000 0.069 0.000 0.976 502 Q CA 1.349 57.163 55.803 0.019 0.000 0.858 502 Q CB -0.275 28.479 28.738 0.026 0.000 0.907 502 Q HN 0.672 nan 8.270 nan 0.000 0.433 503 Q N -0.165 119.682 119.800 0.077 0.000 2.364 503 Q HA 0.001 4.341 4.340 0.001 0.000 0.207 503 Q C 1.610 177.722 176.000 0.187 0.000 0.970 503 Q CA 0.475 56.347 55.803 0.114 0.000 0.888 503 Q CB 0.222 29.043 28.738 0.138 0.000 0.951 503 Q HN 0.349 nan 8.270 nan 0.000 0.469 504 L N 0.198 121.535 121.223 0.189 0.000 2.607 504 L HA 0.203 4.543 4.340 0.001 0.000 0.228 504 L C 0.364 177.325 176.870 0.150 0.000 1.123 504 L CA -0.104 54.889 54.840 0.255 0.000 0.890 504 L CB 0.380 42.570 42.059 0.218 0.000 1.103 504 L HN 0.090 nan 8.230 nan 0.000 0.468 505 I N 1.089 121.748 120.570 0.149 0.000 2.301 505 I HA 0.240 4.410 4.170 0.001 0.000 0.292 505 I C 0.646 176.823 176.117 0.100 0.000 1.046 505 I CA -0.338 61.010 61.300 0.079 0.000 1.282 505 I CB 1.260 39.309 38.000 0.081 0.000 1.409 505 I HN -0.034 nan 8.210 nan 0.000 0.484 506 A N 8.040 130.837 122.820 -0.039 0.000 2.409 506 A HA 0.380 4.701 4.320 0.001 0.000 0.262 506 A C 0.001 177.748 177.584 0.271 0.000 1.113 506 A CA -0.470 51.619 52.037 0.088 0.000 0.790 506 A CB 0.243 19.135 19.000 -0.179 0.000 1.046 506 A HN 0.567 nan 8.150 nan 0.000 0.496 507 K N 1.878 122.448 120.400 0.283 0.000 2.110 507 K HA 0.320 4.641 4.320 0.001 0.000 0.263 507 K C -0.553 176.143 176.600 0.161 0.000 0.975 507 K CA -0.793 55.630 56.287 0.226 0.000 0.895 507 K CB 1.742 34.318 32.500 0.128 0.000 1.060 507 K HN 0.596 nan 8.250 nan 0.000 0.448 508 L N 2.281 123.500 121.223 -0.006 0.000 2.462 508 L HA 0.025 4.366 4.340 0.001 0.000 0.272 508 L C -0.191 176.560 176.870 -0.198 0.000 1.166 508 L CA 0.629 55.246 54.840 -0.370 0.000 0.880 508 L CB 0.087 41.986 42.059 -0.268 0.000 1.142 508 L HN 0.428 nan 8.230 nan 0.000 0.473 509 D N 5.273 125.535 120.400 -0.230 0.000 2.477 509 D HA 0.167 4.808 4.640 0.001 0.000 0.239 509 D C 0.765 177.005 176.300 -0.101 0.000 1.102 509 D CA -0.321 53.618 54.000 -0.102 0.000 0.901 509 D CB 0.884 41.658 40.800 -0.044 0.000 1.026 509 D HN 0.513 nan 8.370 nan 0.000 0.515 510 M N 1.597 121.148 119.600 -0.081 0.000 2.394 510 M HA -0.035 4.445 4.480 0.001 0.000 0.264 510 M C 1.179 177.455 176.300 -0.040 0.000 1.073 510 M CA 0.589 55.852 55.300 -0.061 0.000 1.111 510 M CB -0.383 32.187 32.600 -0.049 0.000 1.401 510 M HN 0.341 nan 8.290 nan 0.000 0.448 511 N N 0.266 118.945 118.700 -0.034 0.000 2.354 511 N HA -0.105 4.636 4.740 0.001 0.000 0.179 511 N C 0.993 176.487 175.510 -0.027 0.000 1.021 511 N CA 0.882 53.916 53.050 -0.027 0.000 0.887 511 N CB -0.295 38.178 38.487 -0.023 0.000 0.974 511 N HN 0.348 nan 8.380 nan 0.000 0.437 512 N N 0.304 118.988 118.700 -0.028 0.000 2.270 512 N HA 0.168 4.909 4.740 0.001 0.000 0.198 512 N C -0.564 174.940 175.510 -0.009 0.000 1.117 512 N CA -0.210 52.827 53.050 -0.022 0.000 0.845 512 N CB 0.361 38.838 38.487 -0.018 0.000 0.980 512 N HN 0.136 nan 8.380 nan 0.000 0.486 513 A N 0.060 122.870 122.820 -0.016 0.000 2.340 513 A HA 0.407 4.728 4.320 0.001 0.000 0.268 513 A C -0.273 177.311 177.584 -0.001 0.000 1.100 513 A CA -0.458 51.574 52.037 -0.007 0.000 0.803 513 A CB 0.264 19.250 19.000 -0.024 0.000 1.043 513 A HN 0.252 nan 8.150 nan 0.000 0.488 514 N N 2.197 120.903 118.700 0.010 0.000 2.420 514 N HA 0.377 5.118 4.740 0.001 0.000 0.249 514 N C -2.798 172.716 175.510 0.007 0.000 1.033 514 N CA -1.384 51.673 53.050 0.011 0.000 0.944 514 N CB 0.874 39.374 38.487 0.021 0.000 1.113 514 N HN 0.306 nan 8.380 nan 0.000 0.502 515 P HA 0.030 nan 4.420 nan 0.000 0.264 515 P C 0.474 177.776 177.300 0.004 0.000 1.183 515 P CA 0.112 63.212 63.100 0.001 0.000 0.763 515 P CB 0.430 32.129 31.700 -0.001 0.000 0.807 516 M N -0.355 119.247 119.600 0.003 0.000 2.872 516 M HA -0.249 4.232 4.480 0.001 0.000 0.183 516 M C 0.349 176.654 176.300 0.007 0.000 0.631 516 M CA 1.399 56.702 55.300 0.004 0.000 0.672 516 M CB -2.153 30.449 32.600 0.004 0.000 2.432 516 M HN 0.482 nan 8.290 nan 0.000 0.376 517 D N -0.491 119.915 120.400 0.011 0.000 3.106 517 D HA 0.289 4.930 4.640 0.001 0.000 0.216 517 D C 0.162 176.474 176.300 0.021 0.000 1.540 517 D CA 1.474 55.483 54.000 0.016 0.000 1.389 517 D CB 0.727 41.538 40.800 0.020 0.000 1.080 517 D HN 0.559 nan 8.370 nan 0.000 0.270 518 C N 0.735 120.051 119.300 0.027 0.000 2.994 518 C HA 0.799 5.259 4.460 0.001 0.000 0.305 518 C C 0.152 175.163 174.990 0.036 0.000 1.251 518 C CA -1.300 57.742 59.018 0.039 0.000 1.478 518 C CB 0.313 28.088 27.740 0.059 0.000 1.922 518 C HN 0.377 nan 8.230 nan 0.000 0.472 519 L N 1.754 123.004 121.223 0.045 0.000 2.490 519 L HA 0.754 5.095 4.340 0.001 0.000 0.245 519 L C 0.684 177.582 176.870 0.047 0.000 1.185 519 L CA -0.001 54.851 54.840 0.020 0.000 0.813 519 L CB 1.025 43.092 42.059 0.013 0.000 1.233 519 L HN 1.080 nan 8.230 nan 0.000 0.489 520 A N 0.084 122.880 122.820 -0.039 0.000 2.515 520 A HA 0.702 5.023 4.320 0.001 0.000 0.298 520 A C -1.915 175.583 177.584 -0.144 0.000 1.059 520 A CA -0.347 51.700 52.037 0.017 0.000 0.698 520 A CB 1.154 20.165 19.000 0.019 0.000 1.289 520 A HN 0.473 nan 8.150 nan 0.000 0.404 521 Y N 0.110 120.503 120.300 0.154 0.000 2.446 521 Y HA 0.707 5.258 4.550 0.001 0.000 0.345 521 Y C 0.293 176.279 175.900 0.144 0.000 0.984 521 Y CA -0.464 57.736 58.100 0.166 0.000 1.058 521 Y CB 2.245 40.846 38.460 0.236 0.000 1.220 521 Y HN 0.774 nan 8.280 nan 0.000 0.455 522 R N 2.676 123.331 120.500 0.258 0.000 2.387 522 R HA 0.571 4.912 4.340 0.001 0.000 0.314 522 R C -2.265 174.204 176.300 0.281 0.000 0.958 522 R CA -0.603 55.615 56.100 0.197 0.000 0.846 522 R CB 0.517 30.885 30.300 0.113 0.000 1.147 522 R HN 0.535 nan 8.270 nan 0.000 0.447 523 F N 4.231 124.213 119.950 0.054 0.000 2.745 523 F HA 0.403 4.930 4.527 0.000 0.000 0.343 523 F C -1.424 174.407 175.800 0.052 0.000 1.196 523 F CA -1.071 56.937 58.000 0.013 0.000 1.021 523 F CB 1.318 40.281 39.000 -0.062 0.000 1.297 523 F HN 0.532 nan 8.300 nan 0.000 0.486 524 D N 6.627 126.839 120.400 -0.312 0.000 2.210 524 D HA 0.428 5.069 4.640 0.001 0.000 0.249 524 D C -0.134 175.828 176.300 -0.564 0.000 1.078 524 D CA 0.186 54.003 54.000 -0.304 0.000 0.875 524 D CB 2.260 42.965 40.800 -0.157 0.000 1.175 524 D HN 0.423 nan 8.370 nan 0.000 0.440 525 I N 1.534 121.867 120.570 -0.395 0.000 2.377 525 I HA 0.221 4.392 4.170 0.001 0.000 0.293 525 I C -0.289 175.725 176.117 -0.172 0.000 0.987 525 I CA -0.861 60.219 61.300 -0.367 0.000 1.185 525 I CB 1.821 39.654 38.000 -0.279 0.000 1.341 525 I HN -0.075 nan 8.210 nan 0.000 0.455 526 V N 7.302 127.137 119.914 -0.131 0.000 2.357 526 V HA 0.447 4.568 4.120 0.001 0.000 0.284 526 V C 0.147 176.230 176.094 -0.020 0.000 1.018 526 V CA -0.509 61.751 62.300 -0.068 0.000 0.841 526 V CB 1.326 33.107 31.823 -0.071 0.000 0.991 526 V HN 0.508 nan 8.190 nan 0.000 0.437 527 L N 3.797 125.024 121.223 0.007 0.000 2.376 527 L HA 0.626 4.966 4.340 0.001 0.000 0.267 527 L C 0.669 177.577 176.870 0.062 0.000 1.035 527 L CA -1.084 53.783 54.840 0.046 0.000 0.800 527 L CB 1.034 43.128 42.059 0.059 0.000 1.290 527 L HN 0.511 nan 8.230 nan 0.000 0.462 528 R N 0.245 120.804 120.500 0.098 0.000 2.585 528 R HA 0.128 4.469 4.340 0.001 0.000 0.275 528 R C 0.205 176.634 176.300 0.215 0.000 1.018 528 R CA -0.056 56.127 56.100 0.138 0.000 1.072 528 R CB 0.039 30.447 30.300 0.180 0.000 0.953 528 R HN 0.783 nan 8.270 nan 0.000 0.419 529 G N 1.879 110.746 108.800 0.111 0.000 2.365 529 G HA2 -0.030 3.931 3.960 0.001 0.000 0.249 529 G HA3 -0.030 3.931 3.960 0.001 0.000 0.249 529 G C -0.582 174.493 174.900 0.293 0.000 1.288 529 G CA -0.317 44.874 45.100 0.152 0.000 0.887 529 G HN 0.550 nan 8.290 nan 0.000 0.524 530 Q N 1.133 121.084 119.800 0.252 0.000 2.290 530 Q HA 0.511 4.852 4.340 0.001 0.000 0.259 530 Q C 0.243 176.140 176.000 -0.172 0.000 0.941 530 Q CA -0.817 54.893 55.803 -0.155 0.000 0.912 530 Q CB 0.907 29.553 28.738 -0.153 0.000 1.244 530 Q HN 0.772 nan 8.270 nan 0.000 0.441 531 R N 0.273 120.598 120.500 -0.291 0.000 2.867 531 R HA 0.762 5.103 4.340 0.001 0.000 0.268 531 R C -1.045 175.067 176.300 -0.313 0.000 1.014 531 R CA -0.883 55.031 56.100 -0.311 0.000 0.946 531 R CB 0.723 30.881 30.300 -0.238 0.000 1.208 531 R HN 0.364 nan 8.270 nan 0.000 0.477 532 K N 0.373 120.611 120.400 -0.270 0.000 2.107 532 K HA 0.301 4.622 4.320 0.001 0.000 0.251 532 K C 0.180 176.599 176.600 -0.302 0.000 1.012 532 K CA -0.060 56.085 56.287 -0.237 0.000 0.920 532 K CB 0.233 32.630 32.500 -0.173 0.000 1.033 532 K HN 0.784 nan 8.250 nan 0.000 0.478 533 T N -0.181 114.224 114.554 -0.247 0.000 2.907 533 T HA 0.502 4.853 4.350 0.001 0.000 0.298 533 T C -0.078 174.482 174.700 -0.232 0.000 1.017 533 T CA -0.048 61.896 62.100 -0.259 0.000 1.118 533 T CB 0.043 68.825 68.868 -0.144 0.000 0.948 533 T HN 1.058 nan 8.240 nan 0.000 0.531 534 H N -0.561 118.439 119.070 -0.116 0.000 3.029 534 H HA 0.444 5.000 4.556 0.001 0.000 0.358 534 H C -0.366 174.905 175.328 -0.094 0.000 1.129 534 H CA -2.674 53.222 56.048 -0.254 0.000 1.230 534 H CB -0.154 29.419 29.762 -0.315 0.000 1.827 534 H HN 0.635 nan 8.280 nan 0.000 0.530 535 F N -0.955 119.090 119.950 0.158 0.000 3.100 535 F HA -0.249 4.279 4.527 0.001 0.000 0.283 535 F C 0.014 175.857 175.800 0.071 0.000 0.900 535 F CA 1.059 59.111 58.000 0.086 0.000 1.010 535 F CB -1.358 37.675 39.000 0.055 0.000 1.029 535 F HN 0.653 nan 8.300 nan 0.000 0.637 536 E N 0.776 121.068 120.200 0.154 0.000 2.249 536 E HA 0.257 4.607 4.350 0.001 0.000 0.280 536 E C 0.651 177.294 176.600 0.072 0.000 1.016 536 E CA -0.499 55.960 56.400 0.098 0.000 0.830 536 E CB 0.551 30.279 29.700 0.047 0.000 1.081 536 E HN 0.272 nan 8.360 nan 0.000 0.395 537 N N 0.602 119.341 118.700 0.065 0.000 2.741 537 N HA -0.231 4.510 4.740 0.001 0.000 0.251 537 N C -0.476 175.068 175.510 0.057 0.000 1.112 537 N CA 1.071 54.151 53.050 0.049 0.000 0.750 537 N CB -1.977 36.529 38.487 0.032 0.000 1.119 537 N HN 0.693 nan 8.380 nan 0.000 0.561 538 C N 0.000 119.351 119.300 0.084 0.000 2.653 538 C HA 0.000 4.461 4.460 0.001 0.000 0.325 538 C CA 0.000 59.077 59.018 0.099 0.000 1.963 538 C CB 0.000 27.778 27.740 0.064 0.000 2.134 538 C HN 0.000 nan 8.230 nan 0.000 0.568