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 3lmx_1_O DATA FIRST_RESID 301 DATA SEQUENCE PAQDNSRFVI RDRNWHPKAL TPDYKTSIAR SPRQALVSIP QSISETTGPN DATA SEQUENCE FSHLGFGAHD HDLLLNFNNG GLPIGERIIV AGRVVDQYGK PVPNTLVEMW DATA SEQUENCE QANAGGRYRH KNDRYLAPLD PNFGGVGRCL TDSDGYYSFR TIKPGPHPWR 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 0.000 177.296 177.300 -0.007 0.000 1.155 301 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 301 P CB 0.000 31.697 31.700 -0.005 0.000 0.726 302 A N 0.785 123.599 122.820 -0.011 0.000 2.445 302 A HA 0.540 4.861 4.320 0.001 0.000 0.242 302 A C -0.028 177.557 177.584 0.001 0.000 1.075 302 A CA -0.001 52.032 52.037 -0.006 0.000 0.777 302 A CB 0.094 19.088 19.000 -0.010 0.000 1.013 302 A HN 0.385 nan 8.150 nan 0.000 0.493 303 Q N 0.429 120.232 119.800 0.006 0.000 2.394 303 Q HA 0.256 4.596 4.340 0.001 0.000 0.273 303 Q C -1.498 174.511 176.000 0.014 0.000 1.089 303 Q CA -0.690 55.117 55.803 0.006 0.000 0.812 303 Q CB 2.100 30.837 28.738 -0.001 0.000 1.353 303 Q HN 0.818 nan 8.270 nan 0.000 0.438 304 D N 1.646 122.054 120.400 0.012 0.000 2.383 304 D HA 0.062 4.702 4.640 0.001 0.000 0.245 304 D C 0.212 176.509 176.300 -0.006 0.000 1.263 304 D CA 0.128 54.138 54.000 0.016 0.000 0.936 304 D CB 0.024 40.834 40.800 0.016 0.000 1.053 304 D HN 0.474 nan 8.370 nan 0.000 0.507 305 N N 0.981 119.672 118.700 -0.015 0.000 2.184 305 N HA 0.076 4.817 4.740 0.001 0.000 0.234 305 N C -1.087 174.366 175.510 -0.095 0.000 1.282 305 N CA -0.500 52.521 53.050 -0.048 0.000 0.877 305 N CB 0.492 38.954 38.487 -0.042 0.000 1.184 305 N HN 0.138 nan 8.380 nan 0.000 0.510 306 S N -0.900 114.733 115.700 -0.112 0.000 2.570 306 S HA 0.676 5.146 4.470 0.001 0.000 0.270 306 S C -1.229 173.193 174.600 -0.298 0.000 1.149 306 S CA -1.038 57.013 58.200 -0.249 0.000 0.837 306 S CB 2.424 65.417 63.200 -0.344 0.000 1.124 306 S HN 0.059 nan 8.310 nan 0.000 0.465 307 R N 0.322 120.572 120.500 -0.417 0.000 2.803 307 R HA 0.635 4.976 4.340 0.001 0.000 0.276 307 R C -1.662 174.326 176.300 -0.520 0.000 0.978 307 R CA -0.595 55.324 56.100 -0.303 0.000 0.939 307 R CB 1.100 31.304 30.300 -0.159 0.000 1.179 307 R HN 0.700 nan 8.270 nan 0.000 0.472 308 F N 0.113 120.081 119.950 0.031 0.000 2.493 308 F HA 0.265 4.793 4.527 0.001 0.000 0.329 308 F C 0.481 176.306 175.800 0.043 0.000 1.126 308 F CA -1.116 56.913 58.000 0.049 0.000 0.937 308 F CB 1.640 40.664 39.000 0.039 0.000 1.146 308 F HN 0.031 nan 8.300 nan 0.000 0.442 309 V N 5.119 125.141 119.914 0.180 0.000 2.678 309 V HA -0.157 3.963 4.120 0.001 0.000 0.304 309 V C 0.716 176.874 176.094 0.107 0.000 1.086 309 V CA 0.053 62.409 62.300 0.094 0.000 1.246 309 V CB -0.688 31.130 31.823 -0.008 0.000 0.861 309 V HN 0.348 nan 8.190 nan 0.000 0.491 310 I N 5.635 126.255 120.570 0.083 0.000 2.775 310 I HA 0.044 4.214 4.170 0.001 0.000 0.290 310 I C 1.179 177.343 176.117 0.077 0.000 1.203 310 I CA 0.431 61.779 61.300 0.079 0.000 1.433 310 I CB -0.317 37.721 38.000 0.064 0.000 1.354 310 I HN 0.650 nan 8.210 nan 0.000 0.579 311 R N 3.369 123.927 120.500 0.097 0.000 2.643 311 R HA 0.023 4.364 4.340 0.001 0.000 0.270 311 R C -0.067 176.324 176.300 0.152 0.000 1.061 311 R CA -0.349 55.841 56.100 0.150 0.000 1.107 311 R CB 0.361 30.755 30.300 0.157 0.000 0.999 311 R HN 0.463 nan 8.270 nan 0.000 0.460 312 D N 2.078 122.590 120.400 0.186 0.000 2.456 312 D HA 0.068 4.708 4.640 0.001 0.000 0.219 312 D C 0.327 176.804 176.300 0.295 0.000 1.126 312 D CA -0.127 53.975 54.000 0.171 0.000 0.890 312 D CB 0.584 41.434 40.800 0.083 0.000 1.025 312 D HN 0.336 nan 8.370 nan 0.000 0.511 313 R N 2.476 123.116 120.500 0.232 0.000 2.319 313 R HA 0.125 4.466 4.340 0.001 0.000 0.204 313 R C 0.813 177.228 176.300 0.191 0.000 0.954 313 R CA 0.037 56.276 56.100 0.232 0.000 1.066 313 R CB 0.352 30.736 30.300 0.141 0.000 0.991 313 R HN 0.316 nan 8.270 nan 0.000 0.486 314 N N -0.495 118.316 118.700 0.185 0.000 2.299 314 N HA -0.086 4.655 4.740 0.001 0.000 0.187 314 N C 0.768 176.394 175.510 0.192 0.000 1.099 314 N CA 0.309 53.453 53.050 0.157 0.000 0.867 314 N CB 0.302 38.864 38.487 0.125 0.000 0.974 314 N HN 0.405 nan 8.380 nan 0.000 0.477 315 W N 1.849 123.152 121.300 0.004 0.000 2.526 315 W HA 0.021 4.682 4.660 0.001 0.000 0.294 315 W C 0.426 176.883 176.519 -0.104 0.000 1.181 315 W CA 0.598 57.897 57.345 -0.076 0.000 1.373 315 W CB -0.182 29.188 29.460 -0.150 0.000 1.112 315 W HN -0.011 nan 8.180 nan 0.000 0.545 316 H N 1.749 120.926 119.070 0.178 0.000 2.913 316 H HA 0.030 4.586 4.556 0.000 0.000 0.365 316 H C -1.781 173.556 175.328 0.015 0.000 1.155 316 H CA -0.496 55.592 56.048 0.067 0.000 1.417 316 H CB -0.478 29.353 29.762 0.115 0.000 1.386 316 H HN -0.091 nan 8.280 nan 0.000 0.614 317 P HA 0.029 nan 4.420 nan 0.000 0.269 317 P C -0.002 177.364 177.300 0.111 0.000 1.209 317 P CA 0.043 63.197 63.100 0.089 0.000 0.776 317 P CB 1.118 32.873 31.700 0.092 0.000 0.876 318 K N 1.256 121.707 120.400 0.085 0.000 2.120 318 K HA 0.303 4.623 4.320 0.001 0.000 0.245 318 K C 1.612 178.255 176.600 0.072 0.000 1.024 318 K CA -0.333 56.000 56.287 0.076 0.000 0.906 318 K CB 0.409 32.946 32.500 0.061 0.000 1.051 318 K HN 0.383 nan 8.250 nan 0.000 0.491 319 A N 1.595 124.448 122.820 0.055 0.000 1.845 319 A HA -0.128 4.192 4.320 0.001 0.000 0.215 319 A C 0.787 178.392 177.584 0.035 0.000 1.195 319 A CA 1.229 53.291 52.037 0.043 0.000 0.616 319 A CB -0.304 18.712 19.000 0.027 0.000 0.832 319 A HN 0.471 nan 8.150 nan 0.000 0.443 320 L N 1.889 123.129 121.223 0.030 0.000 2.268 320 L HA 0.445 4.785 4.340 0.001 0.000 0.289 320 L C -0.068 176.823 176.870 0.036 0.000 1.064 320 L CA 0.870 55.722 54.840 0.019 0.000 0.824 320 L CB 0.560 42.626 42.059 0.012 0.000 1.202 320 L HN 0.278 nan 8.230 nan 0.000 0.433 321 T N 2.490 117.072 114.554 0.047 0.000 3.305 321 T HA 0.400 4.751 4.350 0.001 0.000 0.348 321 T C -2.075 172.675 174.700 0.083 0.000 1.394 321 T CA -1.314 60.833 62.100 0.079 0.000 1.549 321 T CB 0.815 69.762 68.868 0.131 0.000 0.962 321 T HN 0.371 nan 8.240 nan 0.000 0.609 322 P HA -0.084 nan 4.420 nan 0.000 0.218 322 P C 1.153 178.483 177.300 0.050 0.000 1.146 322 P CA 0.949 64.066 63.100 0.028 0.000 0.813 322 P CB 0.131 31.840 31.700 0.014 0.000 0.778 323 D N -2.134 118.311 120.400 0.076 0.000 2.182 323 D HA -0.161 4.479 4.640 0.001 0.000 0.201 323 D C 0.530 176.934 176.300 0.173 0.000 0.986 323 D CA 0.966 55.017 54.000 0.086 0.000 0.847 323 D CB -0.566 40.279 40.800 0.075 0.000 0.942 323 D HN 0.217 nan 8.370 nan 0.000 0.467 324 Y N 2.363 122.705 120.300 0.070 0.000 2.595 324 Y HA 0.154 4.705 4.550 0.001 0.000 0.347 324 Y C 1.084 177.038 175.900 0.090 0.000 1.025 324 Y CA -0.923 57.260 58.100 0.139 0.000 1.295 324 Y CB -0.032 38.529 38.460 0.169 0.000 1.147 324 Y HN -0.251 nan 8.280 nan 0.000 0.515 325 K N 1.912 122.370 120.400 0.096 0.000 2.057 325 K HA -0.126 4.194 4.320 0.001 0.000 0.207 325 K C 1.656 178.166 176.600 -0.150 0.000 1.049 325 K CA 1.902 58.163 56.287 -0.043 0.000 0.931 325 K CB -0.003 32.472 32.500 -0.042 0.000 0.714 325 K HN 0.548 nan 8.250 nan 0.000 0.440 326 T N 1.004 115.414 114.554 -0.241 0.000 2.897 326 T HA -0.118 4.233 4.350 0.001 0.000 0.271 326 T C 1.910 176.404 174.700 -0.343 0.000 1.084 326 T CA 1.589 63.531 62.100 -0.265 0.000 1.123 326 T CB -0.218 68.544 68.868 -0.177 0.000 0.865 326 T HN 0.385 nan 8.240 nan 0.000 0.496 327 S N 0.521 115.914 115.700 -0.511 0.000 2.522 327 S HA 0.081 4.552 4.470 0.001 0.000 0.227 327 S C 1.906 176.420 174.600 -0.144 0.000 0.986 327 S CA 0.189 58.202 58.200 -0.311 0.000 0.929 327 S CB -0.616 62.422 63.200 -0.271 0.000 0.769 327 S HN 0.507 nan 8.310 nan 0.000 0.529 328 I N 1.734 122.230 120.570 -0.123 0.000 2.202 328 I HA -0.048 4.123 4.170 0.001 0.000 0.242 328 I C 2.815 178.900 176.117 -0.054 0.000 1.091 328 I CA 1.361 62.622 61.300 -0.066 0.000 1.368 328 I CB -0.385 37.584 38.000 -0.052 0.000 1.058 328 I HN 0.457 nan 8.210 nan 0.000 0.410 329 A N 0.021 122.805 122.820 -0.060 0.000 2.218 329 A HA 0.112 4.432 4.320 0.001 0.000 0.209 329 A C 1.800 179.359 177.584 -0.041 0.000 1.168 329 A CA 0.285 52.295 52.037 -0.044 0.000 0.804 329 A CB -0.205 18.772 19.000 -0.039 0.000 0.834 329 A HN 0.307 nan 8.150 nan 0.000 0.482 330 R N 0.440 120.907 120.500 -0.055 0.000 2.613 330 R HA 0.163 4.504 4.340 0.001 0.000 0.361 330 R C -0.602 175.678 176.300 -0.033 0.000 1.072 330 R CA 0.351 56.425 56.100 -0.045 0.000 1.089 330 R CB 0.509 30.774 30.300 -0.058 0.000 1.343 330 R HN 0.464 nan 8.270 nan 0.000 0.571 331 S N 0.353 116.036 115.700 -0.027 0.000 2.502 331 S HA 0.565 5.036 4.470 0.001 0.000 0.304 331 S C -2.571 172.025 174.600 -0.007 0.000 1.097 331 S CA -1.771 56.422 58.200 -0.013 0.000 1.045 331 S CB 2.082 65.275 63.200 -0.011 0.000 1.019 331 S HN -0.128 nan 8.310 nan 0.000 0.481 332 P HA 0.348 nan 4.420 nan 0.000 0.268 332 P C 0.389 177.691 177.300 0.003 0.000 1.205 332 P CA -0.593 62.508 63.100 0.002 0.000 0.771 332 P CB 0.517 32.220 31.700 0.005 0.000 0.858 333 R N 0.437 120.938 120.500 0.002 0.000 2.254 333 R HA 0.111 4.451 4.340 0.001 0.000 0.195 333 R C 0.586 176.889 176.300 0.006 0.000 0.957 333 R CA 0.500 56.603 56.100 0.004 0.000 1.024 333 R CB 0.088 30.389 30.300 0.001 0.000 0.952 333 R HN 0.584 nan 8.270 nan 0.000 0.484 334 Q N 0.347 120.151 119.800 0.006 0.000 2.260 334 Q HA 0.389 4.730 4.340 0.001 0.000 0.242 334 Q C -0.289 175.717 176.000 0.011 0.000 0.932 334 Q CA -0.322 55.486 55.803 0.008 0.000 0.891 334 Q CB 1.277 30.019 28.738 0.007 0.000 1.222 334 Q HN 0.058 nan 8.270 nan 0.000 0.453 335 A N 2.219 125.047 122.820 0.013 0.000 2.498 335 A HA 0.210 4.531 4.320 0.001 0.000 0.239 335 A C 0.185 177.778 177.584 0.015 0.000 1.068 335 A CA -0.299 51.748 52.037 0.016 0.000 0.766 335 A CB -0.050 18.960 19.000 0.017 0.000 1.003 335 A HN 0.673 nan 8.150 nan 0.000 0.497 336 L N 1.828 123.062 121.223 0.017 0.000 2.483 336 L HA 0.119 4.459 4.340 0.001 0.000 0.276 336 L C -0.095 176.785 176.870 0.017 0.000 1.213 336 L CA -0.314 54.535 54.840 0.016 0.000 0.843 336 L CB 0.267 42.337 42.059 0.018 0.000 1.107 336 L HN 0.410 nan 8.230 nan 0.000 0.487 337 V N 2.328 122.251 119.914 0.015 0.000 2.364 337 V HA 0.115 4.236 4.120 0.001 0.000 0.272 337 V C 0.397 176.502 176.094 0.019 0.000 1.036 337 V CA -0.327 61.983 62.300 0.016 0.000 0.880 337 V CB 1.197 33.028 31.823 0.014 0.000 0.991 337 V HN 0.788 nan 8.190 nan 0.000 0.460 338 S N 6.676 122.389 115.700 0.022 0.000 2.531 338 S HA 0.537 5.007 4.470 0.001 0.000 0.279 338 S C -0.063 174.552 174.600 0.025 0.000 1.305 338 S CA -0.229 57.986 58.200 0.025 0.000 1.058 338 S CB 0.200 63.417 63.200 0.029 0.000 0.899 338 S HN 0.680 nan 8.310 nan 0.000 0.493 339 I N 0.740 121.326 120.570 0.027 0.000 2.689 339 I HA 0.689 4.860 4.170 0.001 0.000 0.299 339 I C -2.491 173.646 176.117 0.034 0.000 1.059 339 I CA -2.660 58.656 61.300 0.027 0.000 1.055 339 I CB 1.342 39.355 38.000 0.023 0.000 1.243 339 I HN 0.327 nan 8.210 nan 0.000 0.425 340 P HA 0.222 nan 4.420 nan 0.000 0.272 340 P C -1.168 176.159 177.300 0.045 0.000 1.230 340 P CA -0.243 62.882 63.100 0.040 0.000 0.788 340 P CB 0.565 32.286 31.700 0.036 0.000 0.949 341 Q N 0.363 120.197 119.800 0.057 0.000 2.304 341 Q HA 0.386 4.726 4.340 0.001 0.000 0.260 341 Q C 0.330 176.363 176.000 0.056 0.000 0.965 341 Q CA -0.126 55.719 55.803 0.071 0.000 0.898 341 Q CB 0.725 29.530 28.738 0.111 0.000 1.196 341 Q HN 0.597 nan 8.270 nan 0.000 0.402 342 S N 1.339 117.070 115.700 0.052 0.000 2.745 342 S HA 0.389 4.860 4.470 0.001 0.000 0.306 342 S C 0.777 175.405 174.600 0.047 0.000 1.137 342 S CA -0.905 57.319 58.200 0.040 0.000 0.900 342 S CB 0.657 63.875 63.200 0.029 0.000 1.176 342 S HN 0.772 nan 8.310 nan 0.000 0.520 343 I N 1.241 121.832 120.570 0.036 0.000 2.300 343 I HA -0.224 3.946 4.170 0.001 0.000 0.252 343 I C 2.110 178.245 176.117 0.031 0.000 1.119 343 I CA 1.683 63.004 61.300 0.035 0.000 1.384 343 I CB -0.364 37.649 38.000 0.021 0.000 1.062 343 I HN 0.767 nan 8.210 nan 0.000 0.426 344 S N 0.289 116.003 115.700 0.023 0.000 2.400 344 S HA -0.203 4.267 4.470 0.001 0.000 0.232 344 S C 1.623 176.231 174.600 0.013 0.000 1.025 344 S CA 1.676 59.884 58.200 0.015 0.000 0.993 344 S CB -0.171 63.036 63.200 0.012 0.000 0.808 344 S HN 0.535 nan 8.310 nan 0.000 0.478 345 E N -0.020 120.195 120.200 0.026 0.000 2.364 345 E HA 0.043 4.394 4.350 0.001 0.000 0.196 345 E C 1.923 178.538 176.600 0.025 0.000 0.990 345 E CA 0.893 57.303 56.400 0.016 0.000 0.886 345 E CB -0.014 29.705 29.700 0.031 0.000 0.866 345 E HN 0.581 nan 8.360 nan 0.000 0.493 346 T N -1.794 112.822 114.554 0.104 0.000 3.122 346 T HA 0.133 4.483 4.350 0.001 0.000 0.250 346 T C 0.678 175.500 174.700 0.203 0.000 1.067 346 T CA 0.068 62.328 62.100 0.266 0.000 0.966 346 T CB -0.283 68.768 68.868 0.305 0.000 1.002 346 T HN 0.095 nan 8.240 nan 0.000 0.542 347 T N -2.078 112.521 114.554 0.075 0.000 2.926 347 T HA 0.834 5.184 4.350 0.001 0.000 0.289 347 T C -0.041 174.653 174.700 -0.011 0.000 1.054 347 T CA -0.500 61.624 62.100 0.041 0.000 1.015 347 T CB 1.961 70.842 68.868 0.023 0.000 1.167 347 T HN 0.577 nan 8.240 nan 0.000 0.526 348 G N 0.405 109.188 108.800 -0.029 0.000 2.451 348 G HA2 0.619 4.580 3.960 0.001 0.000 0.292 348 G HA3 0.619 4.580 3.960 0.001 0.000 0.292 348 G C -3.144 171.690 174.900 -0.111 0.000 1.427 348 G CA -1.044 44.024 45.100 -0.054 0.000 0.792 348 G HN 0.801 nan 8.290 nan 0.000 0.498 349 P HA 0.186 nan 4.420 nan 0.000 0.271 349 P C -0.945 176.048 177.300 -0.513 0.000 1.218 349 P CA -0.315 62.527 63.100 -0.430 0.000 0.780 349 P CB 1.117 32.419 31.700 -0.664 0.000 0.901 350 N N 1.686 120.063 118.700 -0.537 0.000 2.342 350 N HA 0.208 4.949 4.740 0.001 0.000 0.293 350 N C -0.703 174.493 175.510 -0.524 0.000 1.026 350 N CA -0.451 52.361 53.050 -0.396 0.000 0.857 350 N CB 0.790 39.150 38.487 -0.212 0.000 1.256 350 N HN 0.164 nan 8.380 nan 0.000 0.484 351 F N 1.378 121.333 119.950 0.008 0.000 2.647 351 F HA 0.252 4.779 4.527 0.001 0.000 0.300 351 F C 2.029 177.892 175.800 0.104 0.000 1.106 351 F CA -0.355 57.676 58.000 0.052 0.000 1.313 351 F CB 0.336 39.411 39.000 0.125 0.000 1.007 351 F HN 0.431 nan 8.300 nan 0.000 0.536 352 S N -0.673 115.076 115.700 0.082 0.000 2.402 352 S HA -0.245 4.226 4.470 0.001 0.000 0.233 352 S C 1.307 176.041 174.600 0.223 0.000 1.030 352 S CA 1.624 59.877 58.200 0.089 0.000 1.003 352 S CB -0.550 62.589 63.200 -0.102 0.000 0.813 352 S HN 0.614 nan 8.310 nan 0.000 0.477 353 H N -0.778 118.379 119.070 0.146 0.000 2.549 353 H HA 0.342 4.898 4.556 0.001 0.000 0.279 353 H C 0.020 175.390 175.328 0.071 0.000 1.018 353 H CA -0.804 55.303 56.048 0.097 0.000 1.175 353 H CB 0.189 29.980 29.762 0.048 0.000 1.485 353 H HN 0.161 nan 8.280 nan 0.000 0.543 354 L N 1.725 123.046 121.223 0.163 0.000 2.456 354 L HA 0.218 4.559 4.340 0.001 0.000 0.272 354 L C 0.842 177.620 176.870 -0.154 0.000 1.189 354 L CA 0.049 54.853 54.840 -0.059 0.000 0.846 354 L CB 0.679 42.596 42.059 -0.238 0.000 1.111 354 L HN 0.131 nan 8.230 nan 0.000 0.475 355 G N 4.664 113.365 108.800 -0.165 0.000 2.391 355 G HA2 0.352 4.313 3.960 0.001 0.000 0.305 355 G HA3 0.352 4.313 3.960 0.001 0.000 0.305 355 G C -0.803 174.002 174.900 -0.157 0.000 1.072 355 G CA -0.387 44.669 45.100 -0.073 0.000 1.016 355 G HN 0.441 nan 8.290 nan 0.000 0.418 356 F N 2.073 122.050 119.950 0.045 0.000 2.420 356 F HA 0.433 4.960 4.527 0.000 0.000 0.352 356 F C 1.353 177.168 175.800 0.025 0.000 1.108 356 F CA -0.376 57.648 58.000 0.039 0.000 1.162 356 F CB 1.497 40.520 39.000 0.040 0.000 1.118 356 F HN 0.536 nan 8.300 nan 0.000 0.510 357 G N 1.311 110.220 108.800 0.182 0.000 2.614 357 G HA2 0.307 4.267 3.960 0.001 0.000 0.239 357 G HA3 0.307 4.267 3.960 0.001 0.000 0.239 357 G C 0.889 175.847 174.900 0.097 0.000 1.240 357 G CA -0.090 45.069 45.100 0.099 0.000 0.842 357 G HN 0.922 nan 8.290 nan 0.000 0.584 358 A N 0.373 123.164 122.820 -0.049 0.000 1.978 358 A HA -0.088 4.232 4.320 0.001 0.000 0.220 358 A C 1.586 179.177 177.584 0.011 0.000 1.170 358 A CA 1.494 53.459 52.037 -0.119 0.000 0.636 358 A CB -0.329 18.465 19.000 -0.344 0.000 0.810 358 A HN 0.668 nan 8.150 nan 0.000 0.448 359 H N -1.043 118.154 119.070 0.211 0.000 2.486 359 H HA 0.160 4.716 4.556 0.001 0.000 0.284 359 H C 0.258 175.724 175.328 0.230 0.000 1.103 359 H CA -0.126 56.035 56.048 0.188 0.000 1.089 359 H CB -0.020 29.796 29.762 0.090 0.000 1.603 359 H HN 0.391 nan 8.280 nan 0.000 0.557 360 D N 0.443 121.083 120.400 0.400 0.000 2.178 360 D HA -0.135 4.506 4.640 0.001 0.000 0.201 360 D C 2.004 178.562 176.300 0.430 0.000 0.980 360 D CA 1.137 55.354 54.000 0.362 0.000 0.842 360 D CB 0.016 41.053 40.800 0.396 0.000 0.948 360 D HN 0.637 nan 8.370 nan 0.000 0.472 361 H N -1.372 117.868 119.070 0.283 0.000 2.539 361 H HA 0.148 4.705 4.556 0.001 0.000 0.269 361 H C -0.427 175.132 175.328 0.385 0.000 0.980 361 H CA 0.072 56.360 56.048 0.399 0.000 1.152 361 H CB 0.088 29.951 29.762 0.168 0.000 1.407 361 H HN -0.087 nan 8.280 nan 0.000 0.564 362 D N 1.159 121.500 120.400 -0.098 0.000 2.438 362 D HA 0.141 4.781 4.640 0.001 0.000 0.257 362 D C 0.448 176.748 176.300 -0.001 0.000 1.148 362 D CA -0.597 53.312 54.000 -0.153 0.000 0.902 362 D CB 0.780 41.398 40.800 -0.304 0.000 1.062 362 D HN 0.022 nan 8.370 nan 0.000 0.518 363 L N 3.080 124.328 121.223 0.042 0.000 2.551 363 L HA 0.066 4.406 4.340 0.001 0.000 0.228 363 L C 2.093 179.017 176.870 0.091 0.000 1.153 363 L CA 0.704 55.550 54.840 0.011 0.000 0.851 363 L CB -0.310 41.738 42.059 -0.019 0.000 0.959 363 L HN 0.526 nan 8.230 nan 0.000 0.451 364 L N -1.602 119.673 121.223 0.085 0.000 2.313 364 L HA -0.073 4.267 4.340 0.001 0.000 0.214 364 L C 1.654 178.534 176.870 0.018 0.000 1.119 364 L CA 0.927 55.816 54.840 0.080 0.000 0.809 364 L CB -0.113 41.972 42.059 0.043 0.000 0.933 364 L HN 0.302 nan 8.230 nan 0.000 0.449 365 L N -0.719 120.473 121.223 -0.052 0.000 2.993 365 L HA 0.088 4.428 4.340 0.001 0.000 0.264 365 L C 1.403 178.242 176.870 -0.052 0.000 1.154 365 L CA -0.052 54.699 54.840 -0.147 0.000 0.972 365 L CB 0.052 41.819 42.059 -0.487 0.000 1.373 365 L HN 0.255 nan 8.230 nan 0.000 0.564 366 N N -0.025 118.704 118.700 0.048 0.000 2.461 366 N HA -0.110 4.630 4.740 0.001 0.000 0.188 366 N C 0.243 175.848 175.510 0.157 0.000 1.134 366 N CA 0.376 53.505 53.050 0.131 0.000 0.878 366 N CB 0.057 38.635 38.487 0.151 0.000 0.972 366 N HN 0.228 nan 8.380 nan 0.000 0.456 367 F N 0.420 120.349 119.950 -0.035 0.000 2.541 367 F HA 0.367 4.894 4.527 0.001 0.000 0.368 367 F C -0.506 175.289 175.800 -0.009 0.000 1.530 367 F CA -1.081 56.897 58.000 -0.038 0.000 1.102 367 F CB 0.077 39.021 39.000 -0.094 0.000 1.382 367 F HN -0.155 nan 8.300 nan 0.000 0.541 368 N N 1.855 120.525 118.700 -0.051 0.000 2.401 368 N HA 0.108 4.849 4.740 0.001 0.000 0.255 368 N C -0.288 175.162 175.510 -0.101 0.000 1.110 368 N CA 0.363 53.392 53.050 -0.035 0.000 0.949 368 N CB 0.261 38.734 38.487 -0.023 0.000 1.110 368 N HN 0.303 nan 8.380 nan 0.000 0.490 369 N N 2.658 121.326 118.700 -0.053 0.000 2.467 369 N HA 0.225 4.965 4.740 0.001 0.000 0.278 369 N C 0.618 176.122 175.510 -0.010 0.000 1.306 369 N CA 0.254 53.270 53.050 -0.057 0.000 0.905 369 N CB 0.770 39.223 38.487 -0.057 0.000 1.236 369 N HN 0.776 nan 8.380 nan 0.000 0.509 370 G N -1.061 107.737 108.800 -0.004 0.000 2.231 370 G HA2 -0.149 3.811 3.960 0.001 0.000 0.206 370 G HA3 -0.149 3.811 3.960 0.001 0.000 0.206 370 G C 0.313 175.221 174.900 0.014 0.000 0.996 370 G CA -0.198 44.904 45.100 0.004 0.000 0.645 370 G HN 0.662 nan 8.290 nan 0.000 0.498 371 G N -1.017 107.798 108.800 0.026 0.000 2.866 371 G HA2 0.701 4.661 3.960 0.001 0.000 0.289 371 G HA3 0.701 4.661 3.960 0.001 0.000 0.289 371 G C -1.471 173.453 174.900 0.040 0.000 1.396 371 G CA -0.795 44.323 45.100 0.030 0.000 0.848 371 G HN 0.578 nan 8.290 nan 0.000 0.515 372 L N 1.818 123.063 121.223 0.036 0.000 2.375 372 L HA 0.490 4.830 4.340 0.001 0.000 0.271 372 L C -1.668 175.237 176.870 0.059 0.000 1.107 372 L CA -2.257 52.608 54.840 0.043 0.000 0.806 372 L CB 0.899 42.973 42.059 0.024 0.000 1.146 372 L HN 0.273 nan 8.230 nan 0.000 0.447 373 P HA 0.167 nan 4.420 nan 0.000 0.269 373 P C -0.419 176.877 177.300 -0.007 0.000 1.215 373 P CA -0.078 63.067 63.100 0.074 0.000 0.780 373 P CB 0.652 32.450 31.700 0.163 0.000 0.898 374 I N 1.081 121.625 120.570 -0.045 0.000 2.440 374 I HA 0.599 4.769 4.170 0.001 0.000 0.294 374 I C 1.085 177.127 176.117 -0.125 0.000 0.995 374 I CA 0.760 62.020 61.300 -0.066 0.000 1.306 374 I CB 0.817 38.786 38.000 -0.051 0.000 1.407 374 I HN 0.670 nan 8.210 nan 0.000 0.501 375 G N 4.339 113.075 108.800 -0.107 0.000 2.353 375 G HA2 -0.037 3.923 3.960 0.001 0.000 0.424 375 G HA3 -0.037 3.923 3.960 0.001 0.000 0.424 375 G C -1.303 173.535 174.900 -0.103 0.000 1.320 375 G CA -1.025 43.993 45.100 -0.135 0.000 0.995 375 G HN 0.559 nan 8.290 nan 0.000 0.580 376 E N 0.862 120.995 120.200 -0.111 0.000 2.220 376 E HA 0.295 4.645 4.350 0.001 0.000 0.272 376 E C 0.474 177.049 176.600 -0.043 0.000 1.099 376 E CA -0.110 56.249 56.400 -0.069 0.000 0.907 376 E CB 0.646 30.299 29.700 -0.079 0.000 1.022 376 E HN 0.407 nan 8.360 nan 0.000 0.428 377 R N 3.454 123.949 120.500 -0.008 0.000 2.449 377 R HA 0.285 4.625 4.340 0.001 0.000 0.296 377 R C 0.248 176.587 176.300 0.065 0.000 1.047 377 R CA 0.158 56.272 56.100 0.023 0.000 1.018 377 R CB -0.044 30.271 30.300 0.024 0.000 0.962 377 R HN 0.550 nan 8.270 nan 0.000 0.428 378 I N -0.676 119.955 120.570 0.101 0.000 2.752 378 I HA 0.453 4.623 4.170 0.001 0.000 0.295 378 I C -0.615 175.618 176.117 0.192 0.000 1.219 378 I CA -1.196 60.208 61.300 0.174 0.000 1.030 378 I CB 1.895 40.053 38.000 0.264 0.000 1.259 378 I HN 0.406 nan 8.210 nan 0.000 0.423 379 I N 5.030 125.717 120.570 0.195 0.000 2.395 379 I HA 0.326 4.496 4.170 0.001 0.000 0.289 379 I C -0.408 175.880 176.117 0.285 0.000 1.023 379 I CA -0.757 60.665 61.300 0.204 0.000 1.350 379 I CB 1.668 39.748 38.000 0.132 0.000 1.409 379 I HN 0.332 nan 8.210 nan 0.000 0.507 380 V N 6.567 126.688 119.914 0.345 0.000 2.334 380 V HA 0.733 4.853 4.120 0.001 0.000 0.281 380 V C 0.154 176.458 176.094 0.350 0.000 1.016 380 V CA -0.319 62.235 62.300 0.424 0.000 0.832 380 V CB 0.992 33.140 31.823 0.543 0.000 0.999 380 V HN 0.860 nan 8.190 nan 0.000 0.439 381 A N 3.608 126.503 122.820 0.126 0.000 2.527 381 A HA 1.088 5.408 4.320 0.001 0.000 0.293 381 A C 0.005 177.351 177.584 -0.397 0.000 1.117 381 A CA -0.091 51.781 52.037 -0.275 0.000 0.723 381 A CB 2.258 21.171 19.000 -0.145 0.000 1.313 381 A HN 1.463 nan 8.150 nan 0.000 0.411 382 G N -0.355 107.973 108.800 -0.787 0.000 2.325 382 G HA2 0.511 4.472 3.960 0.001 0.000 0.295 382 G HA3 0.511 4.472 3.960 0.001 0.000 0.295 382 G C -1.647 173.149 174.900 -0.173 0.000 1.274 382 G CA -0.746 44.170 45.100 -0.307 0.000 0.857 382 G HN 0.749 nan 8.290 nan 0.000 0.499 383 R N -0.571 119.908 120.500 -0.035 0.000 2.599 383 R HA 0.649 4.989 4.340 0.001 0.000 0.295 383 R C -1.135 175.133 176.300 -0.053 0.000 0.963 383 R CA -0.581 55.400 56.100 -0.199 0.000 0.883 383 R CB 2.190 32.203 30.300 -0.477 0.000 1.171 383 R HN 0.386 nan 8.270 nan 0.000 0.450 384 V N 5.317 125.210 119.914 -0.035 0.000 2.370 384 V HA 0.365 4.486 4.120 0.001 0.000 0.279 384 V C 0.140 176.197 176.094 -0.061 0.000 1.029 384 V CA -0.546 61.740 62.300 -0.022 0.000 0.870 384 V CB 1.156 32.997 31.823 0.031 0.000 0.984 384 V HN 0.573 nan 8.190 nan 0.000 0.451 385 V N 1.452 121.334 119.914 -0.054 0.000 3.074 385 V HA 0.847 4.968 4.120 0.001 0.000 0.314 385 V C -0.565 175.529 176.094 -0.001 0.000 1.117 385 V CA -0.862 61.417 62.300 -0.036 0.000 1.014 385 V CB 2.215 34.007 31.823 -0.052 0.000 1.057 385 V HN 0.777 nan 8.190 nan 0.000 0.438 386 D N 0.665 121.084 120.400 0.031 0.000 2.529 386 D HA 0.267 4.907 4.640 0.001 0.000 0.273 386 D C 0.728 177.021 176.300 -0.012 0.000 1.197 386 D CA -0.404 53.625 54.000 0.047 0.000 1.070 386 D CB 0.953 41.830 40.800 0.128 0.000 1.134 386 D HN 0.610 nan 8.370 nan 0.000 0.590 387 Q N -1.490 118.256 119.800 -0.090 0.000 2.364 387 Q HA -0.097 4.243 4.340 0.001 0.000 0.207 387 Q C 0.944 176.776 176.000 -0.281 0.000 0.970 387 Q CA 0.925 56.595 55.803 -0.222 0.000 0.888 387 Q CB -0.249 28.294 28.738 -0.324 0.000 0.951 387 Q HN 0.505 nan 8.270 nan 0.000 0.469 388 Y N -0.823 119.467 120.300 -0.018 0.000 2.546 388 Y HA 0.121 4.671 4.550 0.001 0.000 0.287 388 Y C 1.674 177.561 175.900 -0.022 0.000 1.158 388 Y CA 0.679 58.766 58.100 -0.021 0.000 1.307 388 Y CB 0.375 38.823 38.460 -0.020 0.000 1.036 388 Y HN 0.199 nan 8.280 nan 0.000 0.532 389 G N -0.586 108.260 108.800 0.077 0.000 2.175 389 G HA2 -0.232 3.728 3.960 0.001 0.000 0.244 389 G HA3 -0.232 3.728 3.960 0.001 0.000 0.244 389 G C 0.126 175.047 174.900 0.036 0.000 0.982 389 G CA -0.441 44.680 45.100 0.036 0.000 0.641 389 G HN 0.041 nan 8.290 nan 0.000 0.527 390 K N 1.529 121.969 120.400 0.067 0.000 2.322 390 K HA 0.436 4.756 4.320 0.001 0.000 0.283 390 K C -2.215 174.394 176.600 0.016 0.000 1.042 390 K CA -2.216 54.096 56.287 0.042 0.000 0.958 390 K CB 0.890 33.423 32.500 0.056 0.000 0.984 390 K HN 0.170 nan 8.250 nan 0.000 0.473 391 P HA 0.017 nan 4.420 nan 0.000 0.269 391 P C -0.431 176.864 177.300 -0.008 0.000 1.215 391 P CA -0.292 62.782 63.100 -0.044 0.000 0.780 391 P CB 0.457 32.120 31.700 -0.062 0.000 0.898 392 V N 4.479 124.388 119.914 -0.008 0.000 2.257 392 V HA 0.259 4.379 4.120 0.001 0.000 0.269 392 V C -1.849 174.262 176.094 0.027 0.000 1.040 392 V CA -1.701 60.616 62.300 0.028 0.000 0.813 392 V CB 0.738 32.589 31.823 0.047 0.000 1.065 392 V HN 0.578 nan 8.190 nan 0.000 0.457 393 P HA 0.273 nan 4.420 nan 0.000 0.276 393 P C -0.098 177.231 177.300 0.049 0.000 1.244 393 P CA -0.323 62.798 63.100 0.034 0.000 0.801 393 P CB 0.439 32.157 31.700 0.031 0.000 1.006 394 N N -2.883 115.847 118.700 0.050 0.000 2.727 394 N HA -0.150 4.590 4.740 0.001 0.000 0.249 394 N C -0.379 175.192 175.510 0.102 0.000 1.048 394 N CA 0.824 53.911 53.050 0.063 0.000 0.714 394 N CB -1.839 36.679 38.487 0.051 0.000 0.959 394 N HN 0.442 nan 8.380 nan 0.000 0.544 395 T N 0.190 114.808 114.554 0.107 0.000 2.888 395 T HA 0.559 4.909 4.350 0.001 0.000 0.284 395 T C -0.592 174.205 174.700 0.162 0.000 1.017 395 T CA -0.725 61.465 62.100 0.151 0.000 1.022 395 T CB 1.156 70.095 68.868 0.119 0.000 1.013 395 T HN 0.209 nan 8.240 nan 0.000 0.465 396 L N 5.644 127.001 121.223 0.222 0.000 2.319 396 L HA 0.568 4.908 4.340 0.001 0.000 0.280 396 L C -0.907 176.034 176.870 0.118 0.000 1.099 396 L CA 0.050 54.987 54.840 0.162 0.000 0.828 396 L CB 0.637 42.706 42.059 0.017 0.000 1.150 396 L HN 0.374 nan 8.230 nan 0.000 0.442 397 V N 5.397 125.386 119.914 0.125 0.000 2.384 397 V HA 0.479 4.600 4.120 0.001 0.000 0.287 397 V C -0.142 176.087 176.094 0.224 0.000 1.020 397 V CA -0.703 61.686 62.300 0.148 0.000 0.850 397 V CB 1.400 33.261 31.823 0.062 0.000 0.987 397 V HN 0.777 nan 8.190 nan 0.000 0.436 398 E N 4.781 125.060 120.200 0.133 0.000 2.221 398 E HA 0.848 5.198 4.350 0.001 0.000 0.268 398 E C -0.735 175.777 176.600 -0.146 0.000 0.933 398 E CA -0.858 55.593 56.400 0.085 0.000 0.809 398 E CB 2.378 32.158 29.700 0.135 0.000 1.190 398 E HN 0.728 nan 8.360 nan 0.000 0.406 399 M N 0.084 119.512 119.600 -0.287 0.000 2.520 399 M HA 0.723 5.204 4.480 0.001 0.000 0.280 399 M C -2.029 174.204 176.300 -0.111 0.000 1.232 399 M CA -0.691 54.245 55.300 -0.606 0.000 0.892 399 M CB 1.264 33.016 32.600 -1.413 0.000 1.728 399 M HN 0.603 nan 8.290 nan 0.000 0.475 400 W N 0.432 121.561 121.300 -0.284 0.000 3.137 400 W HA 0.842 5.503 4.660 0.000 0.000 0.324 400 W C -1.976 174.528 176.519 -0.025 0.000 1.253 400 W CA -0.486 56.772 57.345 -0.146 0.000 1.183 400 W CB 0.861 30.270 29.460 -0.085 0.000 1.424 400 W HN 1.180 nan 8.180 nan 0.000 0.566 401 Q N 1.297 121.158 119.800 0.102 0.000 2.756 401 Q HA 0.732 5.073 4.340 0.001 0.000 0.295 401 Q C -1.184 174.629 176.000 -0.313 0.000 0.903 401 Q CA -1.178 54.549 55.803 -0.126 0.000 0.768 401 Q CB 1.421 30.056 28.738 -0.172 0.000 1.472 401 Q HN 0.961 nan 8.270 nan 0.000 0.416 402 A N 1.249 123.593 122.820 -0.794 0.000 2.280 402 A HA 0.490 4.811 4.320 0.001 0.000 0.268 402 A C -0.017 177.415 177.584 -0.254 0.000 1.111 402 A CA 0.120 51.693 52.037 -0.773 0.000 0.814 402 A CB -0.152 18.300 19.000 -0.914 0.000 1.093 402 A HN 0.836 nan 8.150 nan 0.000 0.498 403 N N -0.678 117.905 118.700 -0.197 0.000 2.374 403 N HA 0.359 5.100 4.740 0.001 0.000 0.284 403 N C 0.835 176.134 175.510 -0.351 0.000 1.280 403 N CA 0.241 53.064 53.050 -0.377 0.000 0.963 403 N CB -0.054 38.303 38.487 -0.217 0.000 1.141 403 N HN 0.617 nan 8.380 nan 0.000 0.565 404 A N -1.762 120.831 122.820 -0.379 0.000 2.125 404 A HA 0.100 4.420 4.320 0.001 0.000 0.219 404 A C 1.658 179.166 177.584 -0.127 0.000 1.156 404 A CA 1.410 53.293 52.037 -0.257 0.000 0.671 404 A CB -1.321 17.536 19.000 -0.238 0.000 0.794 404 A HN 0.817 nan 8.150 nan 0.000 0.459 405 G N -2.454 106.304 108.800 -0.069 0.000 3.159 405 G HA2 0.397 4.357 3.960 0.001 0.000 0.232 405 G HA3 0.397 4.357 3.960 0.001 0.000 0.232 405 G C 1.029 176.051 174.900 0.204 0.000 1.116 405 G CA 0.409 45.537 45.100 0.047 0.000 0.767 405 G HN 1.509 nan 8.290 nan 0.000 0.547 406 G N -0.137 108.738 108.800 0.124 0.000 2.143 406 G HA2 -0.269 3.692 3.960 0.001 0.000 0.249 406 G HA3 -0.269 3.692 3.960 0.001 0.000 0.249 406 G C 0.383 175.495 174.900 0.353 0.000 0.981 406 G CA 0.300 45.537 45.100 0.228 0.000 0.665 406 G HN 0.712 nan 8.290 nan 0.000 0.528 407 R N 0.083 120.720 120.500 0.229 0.000 2.254 407 R HA 0.629 4.969 4.340 0.001 0.000 0.318 407 R C -0.330 176.012 176.300 0.070 0.000 1.031 407 R CA -0.807 55.449 56.100 0.259 0.000 0.905 407 R CB 0.075 30.475 30.300 0.166 0.000 1.050 407 R HN 0.184 nan 8.270 nan 0.000 0.456 408 Y N 2.786 123.165 120.300 0.132 0.000 2.304 408 Y HA 0.253 4.804 4.550 0.001 0.000 0.328 408 Y C 0.934 176.890 175.900 0.094 0.000 1.123 408 Y CA -0.221 57.930 58.100 0.084 0.000 1.218 408 Y CB 1.055 39.539 38.460 0.040 0.000 1.207 408 Y HN 0.403 nan 8.280 nan 0.000 0.495 409 R N 4.421 125.025 120.500 0.174 0.000 2.893 409 R HA 0.100 4.440 4.340 0.001 0.000 0.243 409 R C -1.339 175.047 176.300 0.143 0.000 1.481 409 R CA 0.119 56.268 56.100 0.083 0.000 1.250 409 R CB -0.527 29.712 30.300 -0.103 0.000 1.213 409 R HN 0.679 nan 8.270 nan 0.000 0.609 410 H N 2.791 121.908 119.070 0.078 0.000 3.026 410 H HA 0.070 4.626 4.556 0.001 0.000 0.352 410 H C 0.007 175.363 175.328 0.047 0.000 1.090 410 H CA -0.689 55.385 56.048 0.045 0.000 1.268 410 H CB 1.489 31.272 29.762 0.035 0.000 1.816 410 H HN 0.520 nan 8.280 nan 0.000 0.518 411 K N 2.505 123.043 120.400 0.230 0.000 2.160 411 K HA -0.141 4.179 4.320 0.001 0.000 0.206 411 K C 0.461 177.198 176.600 0.228 0.000 1.047 411 K CA 1.976 58.374 56.287 0.185 0.000 0.930 411 K CB -0.000 32.548 32.500 0.081 0.000 0.720 411 K HN 0.426 nan 8.250 nan 0.000 0.450 412 N N 0.842 119.753 118.700 0.352 0.000 2.461 412 N HA -0.053 4.688 4.740 0.001 0.000 0.188 412 N C -0.580 174.954 175.510 0.041 0.000 1.134 412 N CA -0.007 53.101 53.050 0.097 0.000 0.878 412 N CB 0.168 38.622 38.487 -0.054 0.000 0.972 412 N HN 0.206 nan 8.380 nan 0.000 0.456 413 D N 0.656 121.120 120.400 0.107 0.000 2.427 413 D HA 0.156 4.796 4.640 0.001 0.000 0.226 413 D C 0.139 176.550 176.300 0.186 0.000 1.076 413 D CA -0.500 53.596 54.000 0.161 0.000 0.849 413 D CB 0.559 41.501 40.800 0.236 0.000 1.052 413 D HN -0.079 nan 8.370 nan 0.000 0.515 414 R N 3.486 124.091 120.500 0.174 0.000 2.586 414 R HA 0.056 4.396 4.340 0.001 0.000 0.336 414 R C -0.013 176.397 176.300 0.184 0.000 1.060 414 R CA -0.648 55.538 56.100 0.144 0.000 1.079 414 R CB -0.648 29.710 30.300 0.097 0.000 1.317 414 R HN 0.433 nan 8.270 nan 0.000 0.568 415 Y N 2.583 122.939 120.300 0.094 0.000 2.811 415 Y HA -0.123 4.427 4.550 0.001 0.000 0.334 415 Y C 1.423 177.366 175.900 0.072 0.000 1.247 415 Y CA -0.695 57.448 58.100 0.071 0.000 1.526 415 Y CB 0.710 39.238 38.460 0.113 0.000 1.284 415 Y HN 0.060 nan 8.280 nan 0.000 0.586 416 L N 3.422 124.500 121.223 -0.241 0.000 2.456 416 L HA 0.250 4.590 4.340 0.001 0.000 0.224 416 L C 1.152 177.753 176.870 -0.448 0.000 1.148 416 L CA 0.878 55.550 54.840 -0.280 0.000 0.825 416 L CB -1.764 40.212 42.059 -0.137 0.000 0.937 416 L HN 0.587 nan 8.230 nan 0.000 0.450 417 A N 1.766 124.035 122.820 -0.919 0.000 2.477 417 A HA 0.505 4.826 4.320 0.001 0.000 0.246 417 A C -2.074 175.378 177.584 -0.220 0.000 1.078 417 A CA -0.959 50.765 52.037 -0.522 0.000 0.770 417 A CB -0.645 18.054 19.000 -0.501 0.000 1.011 417 A HN 0.221 nan 8.150 nan 0.000 0.494 418 P HA 0.259 nan 4.420 nan 0.000 0.274 418 P C -0.338 176.952 177.300 -0.017 0.000 1.231 418 P CA -0.227 62.843 63.100 -0.051 0.000 0.790 418 P CB 0.582 32.261 31.700 -0.035 0.000 0.951 419 L N 1.614 122.845 121.223 0.012 0.000 2.483 419 L HA 0.109 4.450 4.340 0.001 0.000 0.275 419 L C 1.125 178.016 176.870 0.034 0.000 1.220 419 L CA 0.456 55.316 54.840 0.033 0.000 0.833 419 L CB -0.056 42.031 42.059 0.047 0.000 1.102 419 L HN 0.375 nan 8.230 nan 0.000 0.490 420 D N 3.082 123.512 120.400 0.051 0.000 2.349 420 D HA 0.199 4.839 4.640 0.001 0.000 0.232 420 D C -1.658 174.720 176.300 0.131 0.000 1.071 420 D CA -2.005 52.037 54.000 0.071 0.000 0.832 420 D CB 1.795 42.630 40.800 0.059 0.000 1.086 420 D HN 0.186 nan 8.370 nan 0.000 0.504 421 P HA -0.091 nan 4.420 nan 0.000 0.222 421 P C 0.328 177.813 177.300 0.308 0.000 1.142 421 P CA 0.775 63.995 63.100 0.200 0.000 0.788 421 P CB 0.493 32.268 31.700 0.124 0.000 0.767 422 N N -1.693 117.171 118.700 0.274 0.000 2.204 422 N HA 0.118 4.858 4.740 0.001 0.000 0.219 422 N C -0.671 175.074 175.510 0.392 0.000 1.151 422 N CA -0.141 53.100 53.050 0.318 0.000 0.867 422 N CB 0.425 39.020 38.487 0.180 0.000 1.043 422 N HN 0.134 nan 8.380 nan 0.000 0.516 423 F N -0.098 119.919 119.950 0.111 0.000 2.518 423 F HA 0.558 5.085 4.527 0.001 0.000 0.323 423 F C 1.088 176.588 175.800 -0.499 0.000 1.129 423 F CA -0.821 57.128 58.000 -0.086 0.000 0.920 423 F CB 1.653 40.595 39.000 -0.098 0.000 1.160 423 F HN -0.084 nan 8.300 nan 0.000 0.440 424 G N 1.785 109.923 108.800 -1.104 0.000 2.570 424 G HA2 0.363 4.324 3.960 0.001 0.000 0.209 424 G HA3 0.363 4.324 3.960 0.001 0.000 0.209 424 G C 1.015 175.395 174.900 -0.867 0.000 1.168 424 G CA 0.325 44.712 45.100 -1.189 0.000 0.831 424 G HN 1.665 nan 8.290 nan 0.000 0.564 425 G N -1.409 106.722 108.800 -1.115 0.000 2.144 425 G HA2 -0.008 3.952 3.960 0.001 0.000 0.218 425 G HA3 -0.008 3.952 3.960 0.001 0.000 0.218 425 G C -0.062 174.696 174.900 -0.237 0.000 0.988 425 G CA 0.326 45.061 45.100 -0.609 0.000 0.659 425 G HN 1.393 nan 8.290 nan 0.000 0.522 426 V N 0.062 119.838 119.914 -0.230 0.000 2.604 426 V HA 0.970 5.091 4.120 0.001 0.000 0.305 426 V C 0.372 176.407 176.094 -0.098 0.000 1.043 426 V CA 0.612 62.855 62.300 -0.094 0.000 0.888 426 V CB 1.850 33.639 31.823 -0.057 0.000 0.995 426 V HN 1.338 nan 8.190 nan 0.000 0.429 427 G N 5.674 114.398 108.800 -0.127 0.000 2.672 427 G HA2 0.850 4.810 3.960 0.001 0.000 0.292 427 G HA3 0.850 4.810 3.960 0.001 0.000 0.292 427 G C -1.355 173.588 174.900 0.071 0.000 1.375 427 G CA -0.986 44.087 45.100 -0.045 0.000 0.890 427 G HN 1.111 nan 8.290 nan 0.000 0.476 428 R N -1.839 118.901 120.500 0.400 0.000 2.680 428 R HA 0.772 5.113 4.340 0.001 0.000 0.269 428 R C -1.841 174.770 176.300 0.517 0.000 1.026 428 R CA -0.828 55.564 56.100 0.487 0.000 0.889 428 R CB 1.533 32.047 30.300 0.357 0.000 1.241 428 R HN 0.952 nan 8.270 nan 0.000 0.463 429 C N 2.438 121.916 119.300 0.296 0.000 3.006 429 C HA 0.529 4.989 4.460 0.001 0.000 0.359 429 C C -1.563 173.321 174.990 -0.176 0.000 1.103 429 C CA -0.691 58.264 59.018 -0.104 0.000 1.286 429 C CB 1.612 29.166 27.740 -0.310 0.000 1.694 429 C HN 0.885 nan 8.230 nan 0.000 0.511 430 L N 5.142 126.098 121.223 -0.445 0.000 2.289 430 L HA 0.611 4.951 4.340 0.001 0.000 0.285 430 L C 1.070 177.875 176.870 -0.108 0.000 1.049 430 L CA 0.645 55.350 54.840 -0.225 0.000 0.804 430 L CB 1.854 43.718 42.059 -0.325 0.000 1.195 430 L HN 0.929 nan 8.230 nan 0.000 0.428 431 T N 0.208 114.767 114.554 0.009 0.000 2.932 431 T HA 0.239 4.590 4.350 0.001 0.000 0.312 431 T C 0.107 174.824 174.700 0.028 0.000 1.071 431 T CA -0.682 61.451 62.100 0.054 0.000 1.128 431 T CB 0.392 69.311 68.868 0.085 0.000 0.984 431 T HN 0.666 nan 8.240 nan 0.000 0.549 432 D N 0.957 121.387 120.400 0.051 0.000 2.356 432 D HA 0.099 4.740 4.640 0.001 0.000 0.258 432 D C 1.602 177.935 176.300 0.056 0.000 1.279 432 D CA -0.110 53.918 54.000 0.046 0.000 1.016 432 D CB -0.071 40.766 40.800 0.061 0.000 1.107 432 D HN 0.550 nan 8.370 nan 0.000 0.544 433 S N -1.631 114.101 115.700 0.054 0.000 2.500 433 S HA -0.144 4.326 4.470 0.001 0.000 0.239 433 S C 0.643 175.277 174.600 0.057 0.000 0.989 433 S CA 0.769 58.998 58.200 0.049 0.000 0.951 433 S CB -0.342 62.883 63.200 0.042 0.000 0.759 433 S HN 0.472 nan 8.310 nan 0.000 0.523 434 D N 0.503 120.960 120.400 0.095 0.000 2.398 434 D HA 0.279 4.919 4.640 0.001 0.000 0.210 434 D C 1.322 177.588 176.300 -0.057 0.000 1.094 434 D CA 0.656 54.714 54.000 0.097 0.000 0.839 434 D CB 0.548 41.510 40.800 0.269 0.000 0.963 434 D HN 0.592 nan 8.370 nan 0.000 0.506 435 G N 0.776 109.546 108.800 -0.050 0.000 2.175 435 G HA2 -0.271 3.689 3.960 0.001 0.000 0.244 435 G HA3 -0.271 3.689 3.960 0.001 0.000 0.244 435 G C -0.087 174.697 174.900 -0.193 0.000 0.982 435 G CA -0.307 44.707 45.100 -0.144 0.000 0.641 435 G HN 0.270 nan 8.290 nan 0.000 0.527 436 Y N 0.230 120.552 120.300 0.036 0.000 2.320 436 Y HA 0.624 5.174 4.550 0.001 0.000 0.324 436 Y C 0.608 176.531 175.900 0.038 0.000 1.190 436 Y CA -0.465 57.637 58.100 0.003 0.000 1.215 436 Y CB 0.848 39.273 38.460 -0.060 0.000 1.221 436 Y HN 0.419 nan 8.280 nan 0.000 0.486 437 Y N -0.924 119.438 120.300 0.105 0.000 2.605 437 Y HA 0.858 5.408 4.550 0.001 0.000 0.343 437 Y C -0.907 174.957 175.900 -0.060 0.000 1.036 437 Y CA -1.486 56.584 58.100 -0.050 0.000 1.065 437 Y CB 1.793 40.204 38.460 -0.082 0.000 1.288 437 Y HN 0.485 nan 8.280 nan 0.000 0.481 438 S N 1.212 116.824 115.700 -0.146 0.000 2.537 438 S HA 0.781 5.252 4.470 0.001 0.000 0.270 438 S C -1.853 172.646 174.600 -0.168 0.000 1.142 438 S CA -0.707 57.412 58.200 -0.135 0.000 0.870 438 S CB 1.222 64.392 63.200 -0.051 0.000 1.112 438 S HN 0.590 nan 8.310 nan 0.000 0.466 439 F N 0.770 120.917 119.950 0.327 0.000 2.598 439 F HA 0.759 5.287 4.527 0.000 0.000 0.327 439 F C 0.448 176.343 175.800 0.158 0.000 1.057 439 F CA -0.878 57.272 58.000 0.250 0.000 0.957 439 F CB 2.029 41.171 39.000 0.237 0.000 1.278 439 F HN 0.758 nan 8.300 nan 0.000 0.484 440 R N 0.482 121.150 120.500 0.279 0.000 2.621 440 R HA 0.732 5.072 4.340 0.001 0.000 0.292 440 R C -1.041 175.363 176.300 0.172 0.000 0.969 440 R CA -0.175 56.029 56.100 0.173 0.000 0.887 440 R CB 2.065 32.406 30.300 0.068 0.000 1.180 440 R HN 0.865 nan 8.270 nan 0.000 0.450 441 T N 2.709 117.366 114.554 0.171 0.000 2.653 441 T HA 0.419 4.769 4.350 0.001 0.000 0.306 441 T C -1.608 173.165 174.700 0.121 0.000 1.426 441 T CA -0.616 61.597 62.100 0.190 0.000 1.008 441 T CB 0.888 69.874 68.868 0.198 0.000 1.692 441 T HN 0.301 nan 8.240 nan 0.000 0.483 442 I N 2.525 123.133 120.570 0.063 0.000 2.392 442 I HA 0.428 4.598 4.170 0.001 0.000 0.295 442 I C 0.468 176.482 176.117 -0.172 0.000 0.985 442 I CA -0.753 60.461 61.300 -0.145 0.000 1.221 442 I CB 1.451 39.166 38.000 -0.475 0.000 1.366 442 I HN 0.680 nan 8.210 nan 0.000 0.467 443 K N 7.977 128.257 120.400 -0.200 0.000 2.412 443 K HA 0.180 4.500 4.320 0.001 0.000 0.284 443 K C -2.234 174.161 176.600 -0.342 0.000 1.046 443 K CA -1.075 55.019 56.287 -0.321 0.000 0.999 443 K CB 0.471 32.690 32.500 -0.468 0.000 0.941 443 K HN 0.276 nan 8.250 nan 0.000 0.474 444 P HA 0.040 nan 4.420 nan 0.000 0.269 444 P C -0.218 176.940 177.300 -0.236 0.000 1.215 444 P CA -0.283 62.649 63.100 -0.280 0.000 0.780 444 P CB 0.854 32.389 31.700 -0.275 0.000 0.898 445 G N 2.136 110.843 108.800 -0.155 0.000 2.476 445 G HA2 0.484 4.444 3.960 0.001 0.000 0.286 445 G HA3 0.484 4.444 3.960 0.001 0.000 0.286 445 G C -2.610 172.331 174.900 0.068 0.000 1.177 445 G CA -1.449 43.624 45.100 -0.044 0.000 0.870 445 G HN 0.314 nan 8.290 nan 0.000 0.528 446 P HA 0.148 nan 4.420 nan 0.000 0.270 446 P C -0.826 176.713 177.300 0.399 0.000 1.223 446 P CA 0.177 63.447 63.100 0.284 0.000 0.785 446 P CB 0.589 32.446 31.700 0.263 0.000 0.923 447 H N 1.062 120.307 119.070 0.292 0.000 2.840 447 H HA 0.458 5.015 4.556 0.001 0.000 0.340 447 H C -2.797 172.472 175.328 -0.098 0.000 1.004 447 H CA -2.262 53.826 56.048 0.068 0.000 1.288 447 H CB 1.481 31.351 29.762 0.179 0.000 1.607 447 H HN 0.185 nan 8.280 nan 0.000 0.522 448 P HA 0.183 nan 4.420 nan 0.000 0.281 448 P C -0.983 175.842 177.300 -0.792 0.000 1.249 448 P CA -0.321 61.966 63.100 -1.355 0.000 0.810 448 P CB 1.156 31.637 31.700 -2.031 0.000 1.008 449 W N 1.160 122.035 121.300 -0.707 0.000 3.137 449 W HA 0.407 5.067 4.660 0.001 0.000 0.324 449 W C -1.130 175.241 176.519 -0.246 0.000 1.253 449 W CA -1.146 55.971 57.345 -0.380 0.000 1.183 449 W CB 0.586 29.955 29.460 -0.152 0.000 1.424 449 W HN 0.215 nan 8.180 nan 0.000 0.566 450 R N 2.740 123.146 120.500 -0.157 0.000 4.138 450 R HA 0.065 4.405 4.340 0.001 0.000 0.206 450 R C 0.215 176.264 176.300 -0.417 0.000 1.667 450 R CA 0.063 56.000 56.100 -0.272 0.000 1.481 450 R CB -0.215 30.016 30.300 -0.115 0.000 1.388 450 R HN 0.455 nan 8.270 nan 0.000 0.776 451 N N 0.167 118.364 118.700 -0.839 0.000 2.378 451 N HA 0.096 4.837 4.740 0.001 0.000 0.225 451 N C 0.792 176.017 175.510 -0.476 0.000 1.153 451 N CA 0.413 52.971 53.050 -0.821 0.000 1.134 451 N CB -0.081 37.431 38.487 -1.626 0.000 1.490 451 N HN 0.281 nan 8.380 nan 0.000 0.541 452 G N -0.431 108.097 108.800 -0.454 0.000 2.683 452 G HA2 0.211 4.171 3.960 0.001 0.000 0.260 452 G HA3 0.211 4.171 3.960 0.001 0.000 0.260 452 G C -1.761 172.989 174.900 -0.251 0.000 1.238 452 G CA -0.585 44.358 45.100 -0.263 0.000 0.934 452 G HN 0.388 nan 8.290 nan 0.000 0.534 453 P HA 0.025 nan 4.420 nan 0.000 0.229 453 P C 0.473 177.713 177.300 -0.100 0.000 1.160 453 P CA 0.922 63.949 63.100 -0.121 0.000 0.777 453 P CB 0.398 32.057 31.700 -0.069 0.000 0.814 454 N N -0.179 118.476 118.700 -0.075 0.000 2.646 454 N HA 0.083 4.823 4.740 0.001 0.000 0.296 454 N C -1.440 174.127 175.510 0.094 0.000 1.886 454 N CA -0.176 52.900 53.050 0.043 0.000 0.855 454 N CB -0.180 38.392 38.487 0.142 0.000 1.336 454 N HN -0.273 nan 8.380 nan 0.000 0.496 455 D N 0.173 120.470 120.400 -0.171 0.000 2.175 455 D HA 0.411 5.051 4.640 0.001 0.000 0.248 455 D C -0.715 175.513 176.300 -0.120 0.000 1.047 455 D CA 0.261 54.189 54.000 -0.120 0.000 0.883 455 D CB 0.758 41.253 40.800 -0.508 0.000 1.180 455 D HN 0.209 nan 8.370 nan 0.000 0.438 456 W N 1.743 123.188 121.300 0.242 0.000 3.042 456 W HA 0.302 4.963 4.660 0.001 0.000 0.337 456 W C -0.002 176.684 176.519 0.278 0.000 1.086 456 W CA -0.902 56.596 57.345 0.254 0.000 1.236 456 W CB 1.106 30.623 29.460 0.095 0.000 1.381 456 W HN -0.095 nan 8.180 nan 0.000 0.472 457 R N 2.865 123.584 120.500 0.365 0.000 2.537 457 R HA 0.214 4.554 4.340 0.001 0.000 0.280 457 R C -2.214 174.244 176.300 0.262 0.000 1.058 457 R CA -2.062 54.122 56.100 0.139 0.000 1.057 457 R CB -0.330 29.974 30.300 0.008 0.000 0.973 457 R HN 0.096 nan 8.270 nan 0.000 0.438 458 P HA -0.032 nan 4.420 nan 0.000 0.269 458 P C -0.538 176.985 177.300 0.372 0.000 1.217 458 P CA -0.093 63.145 63.100 0.231 0.000 0.783 458 P CB 0.414 32.218 31.700 0.174 0.000 0.898 459 A N 2.839 125.823 122.820 0.273 0.000 2.580 459 A HA 0.185 4.505 4.320 0.001 0.000 0.244 459 A C 0.471 178.302 177.584 0.412 0.000 1.045 459 A CA 0.773 52.943 52.037 0.221 0.000 0.761 459 A CB -0.938 18.052 19.000 -0.016 0.000 0.962 459 A HN 0.783 nan 8.150 nan 0.000 0.512 460 H N -0.092 119.026 119.070 0.081 0.000 3.064 460 H HA 0.631 5.187 4.556 0.001 0.000 0.352 460 H C -1.878 173.284 175.328 -0.275 0.000 1.260 460 H CA -1.233 54.696 56.048 -0.199 0.000 1.160 460 H CB 0.771 30.258 29.762 -0.458 0.000 1.879 460 H HN 0.443 nan 8.280 nan 0.000 0.544 461 I N 2.813 123.130 120.570 -0.423 0.000 2.406 461 I HA 0.189 4.359 4.170 0.001 0.000 0.290 461 I C 0.074 175.873 176.117 -0.530 0.000 0.999 461 I CA -0.744 60.296 61.300 -0.432 0.000 1.124 461 I CB 1.619 39.484 38.000 -0.225 0.000 1.289 461 I HN 0.444 nan 8.210 nan 0.000 0.441 462 H N 5.699 124.347 119.070 -0.703 0.000 2.683 462 H HA 0.291 4.848 4.556 0.001 0.000 0.339 462 H C -1.081 173.631 175.328 -1.026 0.000 1.081 462 H CA 0.416 55.857 56.048 -1.012 0.000 1.432 462 H CB 0.943 29.438 29.762 -2.112 0.000 1.462 462 H HN 0.290 nan 8.280 nan 0.000 0.557 463 F N 0.259 119.869 119.950 -0.566 0.000 2.532 463 F HA 0.430 4.957 4.527 0.001 0.000 0.321 463 F C 0.675 176.441 175.800 -0.058 0.000 1.089 463 F CA -0.636 57.211 58.000 -0.255 0.000 0.926 463 F CB 2.321 41.285 39.000 -0.060 0.000 1.168 463 F HN 0.537 nan 8.300 nan 0.000 0.459 464 G N 3.451 112.390 108.800 0.232 0.000 2.609 464 G HA2 0.696 4.657 3.960 0.001 0.000 0.308 464 G HA3 0.696 4.657 3.960 0.001 0.000 0.308 464 G C -1.731 173.293 174.900 0.208 0.000 1.369 464 G CA -0.508 44.756 45.100 0.273 0.000 0.958 464 G HN 0.404 nan 8.290 nan 0.000 0.499 465 I N 1.579 122.255 120.570 0.176 0.000 2.466 465 I HA 0.281 4.451 4.170 0.001 0.000 0.289 465 I C 1.193 177.383 176.117 0.123 0.000 1.026 465 I CA -0.651 60.733 61.300 0.141 0.000 1.078 465 I CB 2.231 40.303 38.000 0.120 0.000 1.249 465 I HN 0.545 nan 8.210 nan 0.000 0.429 466 S N 3.721 119.504 115.700 0.139 0.000 2.356 466 S HA 0.407 4.877 4.470 0.001 0.000 0.219 466 S C 1.197 175.861 174.600 0.107 0.000 1.036 466 S CA 0.409 58.707 58.200 0.164 0.000 0.965 466 S CB -0.682 62.709 63.200 0.319 0.000 0.864 466 S HN 1.392 nan 8.310 nan 0.000 0.471 467 G N 2.296 111.163 108.800 0.110 0.000 2.752 467 G HA2 -0.173 3.788 3.960 0.001 0.000 0.234 467 G HA3 -0.173 3.788 3.960 0.001 0.000 0.234 467 G C -1.997 172.943 174.900 0.067 0.000 1.367 467 G CA -0.162 44.985 45.100 0.078 0.000 0.879 467 G HN 0.388 nan 8.290 nan 0.000 0.563 468 P HA 0.140 nan 4.420 nan 0.000 0.236 468 P C 0.708 178.028 177.300 0.033 0.000 1.177 468 P CA 1.686 64.842 63.100 0.094 0.000 0.773 468 P CB 0.089 31.920 31.700 0.219 0.000 0.878 469 S N -1.060 114.572 115.700 -0.114 0.000 2.638 469 S HA 0.368 4.838 4.470 0.001 0.000 0.274 469 S C 0.956 175.448 174.600 -0.179 0.000 1.157 469 S CA -0.787 57.306 58.200 -0.180 0.000 0.826 469 S CB 0.523 63.505 63.200 -0.363 0.000 1.139 469 S HN -0.026 nan 8.310 nan 0.000 0.474 470 I N -1.210 119.285 120.570 -0.125 0.000 2.567 470 I HA 0.144 4.315 4.170 0.001 0.000 0.257 470 I C 2.074 178.108 176.117 -0.138 0.000 1.184 470 I CA 1.306 62.553 61.300 -0.088 0.000 1.451 470 I CB -0.621 37.353 38.000 -0.043 0.000 1.089 470 I HN 0.672 nan 8.210 nan 0.000 0.441 471 A N 1.742 124.408 122.820 -0.256 0.000 2.014 471 A HA -0.114 4.207 4.320 0.001 0.000 0.218 471 A C 2.403 179.803 177.584 -0.307 0.000 1.163 471 A CA 1.936 53.798 52.037 -0.291 0.000 0.652 471 A CB -1.067 17.701 19.000 -0.386 0.000 0.808 471 A HN 0.648 nan 8.150 nan 0.000 0.449 472 T N -3.302 111.028 114.554 -0.372 0.000 3.057 472 T HA 0.129 4.480 4.350 0.001 0.000 0.254 472 T C 0.938 175.595 174.700 -0.071 0.000 1.094 472 T CA 0.039 62.010 62.100 -0.215 0.000 1.088 472 T CB -0.164 68.580 68.868 -0.207 0.000 0.934 472 T HN 0.196 nan 8.240 nan 0.000 0.497 473 K N 1.494 121.860 120.400 -0.058 0.000 2.489 473 K HA 0.235 4.555 4.320 0.001 0.000 0.278 473 K C -0.962 175.658 176.600 0.032 0.000 1.000 473 K CA -0.178 56.117 56.287 0.013 0.000 1.012 473 K CB 0.317 32.832 32.500 0.026 0.000 0.903 473 K HN 0.385 nan 8.250 nan 0.000 0.485 474 L N 5.453 126.721 121.223 0.074 0.000 2.482 474 L HA 0.488 4.828 4.340 0.001 0.000 0.263 474 L C -1.289 175.662 176.870 0.136 0.000 0.957 474 L CA -0.400 54.497 54.840 0.096 0.000 0.836 474 L CB 1.674 43.799 42.059 0.111 0.000 1.324 474 L HN 0.611 nan 8.230 nan 0.000 0.406 475 I N 3.610 124.266 120.570 0.144 0.000 2.441 475 I HA 0.642 4.812 4.170 0.001 0.000 0.295 475 I C -0.064 176.150 176.117 0.162 0.000 0.994 475 I CA -0.153 61.259 61.300 0.186 0.000 1.144 475 I CB 2.119 40.255 38.000 0.227 0.000 1.314 475 I HN 0.723 nan 8.210 nan 0.000 0.445 476 T N 4.457 119.100 114.554 0.150 0.000 2.647 476 T HA 0.480 4.830 4.350 0.001 0.000 0.295 476 T C -1.781 172.909 174.700 -0.016 0.000 1.126 476 T CA -0.473 61.687 62.100 0.100 0.000 1.040 476 T CB 1.801 70.752 68.868 0.138 0.000 1.472 476 T HN 0.589 nan 8.240 nan 0.000 0.500 477 Q N 1.150 120.858 119.800 -0.153 0.000 2.315 477 Q HA 0.524 4.864 4.340 0.001 0.000 0.273 477 Q C -1.382 174.168 176.000 -0.750 0.000 1.053 477 Q CA -0.639 54.867 55.803 -0.495 0.000 0.817 477 Q CB 2.932 31.262 28.738 -0.680 0.000 1.326 477 Q HN 0.643 nan 8.270 nan 0.000 0.423 478 L N 2.587 123.247 121.223 -0.938 0.000 2.292 478 L HA 0.512 4.852 4.340 0.001 0.000 0.284 478 L C -1.566 174.615 176.870 -1.148 0.000 1.065 478 L CA -0.314 53.767 54.840 -1.265 0.000 0.806 478 L CB 0.413 41.589 42.059 -1.472 0.000 1.175 478 L HN 0.613 nan 8.230 nan 0.000 0.431 479 Y N 3.397 123.364 120.300 -0.555 0.000 2.650 479 Y HA 0.561 5.111 4.550 0.000 0.000 0.331 479 Y C -0.738 174.839 175.900 -0.538 0.000 1.082 479 Y CA -0.605 57.270 58.100 -0.376 0.000 1.171 479 Y CB 1.435 39.800 38.460 -0.158 0.000 1.326 479 Y HN 0.357 nan 8.280 nan 0.000 0.513 480 F N 0.101 120.059 119.950 0.014 0.000 2.469 480 F HA 0.287 4.814 4.527 0.001 0.000 0.332 480 F C 0.232 176.065 175.800 0.054 0.000 1.103 480 F CA -1.258 56.698 58.000 -0.074 0.000 0.979 480 F CB 1.440 40.288 39.000 -0.253 0.000 1.137 480 F HN 0.418 nan 8.300 nan 0.000 0.463 481 E N 1.692 122.082 120.200 0.317 0.000 2.652 481 E HA 0.224 4.574 4.350 0.001 0.000 0.255 481 E C 1.163 177.881 176.600 0.197 0.000 0.952 481 E CA 1.216 57.763 56.400 0.244 0.000 0.947 481 E CB 0.138 30.005 29.700 0.280 0.000 0.912 481 E HN 0.933 nan 8.360 nan 0.000 0.489 482 G N 4.154 113.027 108.800 0.123 0.000 2.205 482 G HA2 -0.295 3.666 3.960 0.001 0.000 0.261 482 G HA3 -0.295 3.666 3.960 0.001 0.000 0.261 482 G C 0.092 175.032 174.900 0.067 0.000 0.980 482 G CA 0.169 45.319 45.100 0.085 0.000 0.632 482 G HN 0.730 nan 8.290 nan 0.000 0.533 483 D N 1.560 122.011 120.400 0.085 0.000 2.412 483 D HA 0.279 4.920 4.640 0.001 0.000 0.257 483 D C -0.220 176.095 176.300 0.024 0.000 1.217 483 D CA -1.107 52.930 54.000 0.061 0.000 0.897 483 D CB 1.262 42.124 40.800 0.104 0.000 1.132 483 D HN 0.228 nan 8.370 nan 0.000 0.493 484 P HA -0.022 nan 4.420 nan 0.000 0.237 484 P C 1.605 178.897 177.300 -0.014 0.000 1.178 484 P CA 0.342 63.437 63.100 -0.009 0.000 0.766 484 P CB 0.275 31.964 31.700 -0.018 0.000 0.876 485 L N -1.096 120.125 121.223 -0.004 0.000 2.376 485 L HA -0.057 4.284 4.340 0.001 0.000 0.219 485 L C 2.424 179.280 176.870 -0.024 0.000 1.133 485 L CA 0.663 55.509 54.840 0.010 0.000 0.816 485 L CB -0.645 41.449 42.059 0.058 0.000 0.933 485 L HN -0.101 nan 8.230 nan 0.000 0.449 486 I N 0.709 121.240 120.570 -0.065 0.000 2.142 486 I HA -0.193 3.977 4.170 0.001 0.000 0.240 486 I C -0.323 175.699 176.117 -0.158 0.000 1.078 486 I CA 1.371 62.567 61.300 -0.173 0.000 1.343 486 I CB -1.281 36.609 38.000 -0.183 0.000 1.046 486 I HN 0.231 nan 8.210 nan 0.000 0.405 487 P HA -0.057 nan 4.420 nan 0.000 0.242 487 P C 1.277 178.546 177.300 -0.051 0.000 1.197 487 P CA 1.262 64.316 63.100 -0.077 0.000 0.765 487 P CB -0.017 31.652 31.700 -0.051 0.000 0.936 488 M N -1.713 117.868 119.600 -0.032 0.000 2.441 488 M HA 0.082 4.562 4.480 0.001 0.000 0.244 488 M C 0.831 177.149 176.300 0.030 0.000 1.122 488 M CA 0.035 55.340 55.300 0.007 0.000 1.041 488 M CB 0.068 32.688 32.600 0.033 0.000 1.438 488 M HN -0.101 nan 8.290 nan 0.000 0.484 489 C N 2.858 122.152 119.300 -0.009 0.000 2.394 489 C HA 0.295 4.755 4.460 0.001 0.000 0.362 489 C C -1.216 173.779 174.990 0.009 0.000 1.268 489 C CA -1.681 57.351 59.018 0.024 0.000 1.828 489 C CB 0.420 28.114 27.740 -0.076 0.000 2.442 489 C HN 0.250 nan 8.230 nan 0.000 0.549 490 P HA -0.031 nan 4.420 nan 0.000 0.223 490 P C 1.399 178.713 177.300 0.023 0.000 1.151 490 P CA 1.281 64.440 63.100 0.098 0.000 0.787 490 P CB 0.077 31.892 31.700 0.192 0.000 0.788 491 I N -1.146 119.356 120.570 -0.113 0.000 2.193 491 I HA -0.178 3.992 4.170 0.001 0.000 0.240 491 I C 2.215 178.226 176.117 -0.176 0.000 1.084 491 I CA 1.108 62.211 61.300 -0.329 0.000 1.365 491 I CB -0.746 36.903 38.000 -0.585 0.000 1.064 491 I HN -0.202 nan 8.210 nan 0.000 0.410 492 V N 1.202 120.995 119.914 -0.202 0.000 2.250 492 V HA -0.348 3.772 4.120 0.001 0.000 0.250 492 V C 2.114 178.121 176.094 -0.146 0.000 1.060 492 V CA 1.965 64.121 62.300 -0.240 0.000 1.030 492 V CB -0.755 30.820 31.823 -0.414 0.000 0.643 492 V HN 0.408 nan 8.190 nan 0.000 0.445 493 K N 0.716 121.054 120.400 -0.103 0.000 2.555 493 K HA -0.035 4.286 4.320 0.001 0.000 0.193 493 K C 2.098 178.686 176.600 -0.020 0.000 1.032 493 K CA 0.996 57.247 56.287 -0.060 0.000 1.004 493 K CB -0.230 32.249 32.500 -0.035 0.000 0.804 493 K HN 0.707 nan 8.250 nan 0.000 0.496 494 S N 0.783 116.482 115.700 -0.001 0.000 2.442 494 S HA -0.074 4.396 4.470 0.001 0.000 0.236 494 S C 0.956 175.562 174.600 0.009 0.000 1.007 494 S CA 0.401 58.629 58.200 0.047 0.000 0.965 494 S CB -0.451 62.816 63.200 0.110 0.000 0.773 494 S HN 0.177 nan 8.310 nan 0.000 0.504 495 I N 1.973 122.517 120.570 -0.044 0.000 2.379 495 I HA 0.310 4.480 4.170 0.001 0.000 0.290 495 I C 1.382 177.432 176.117 -0.111 0.000 1.063 495 I CA -0.252 60.986 61.300 -0.103 0.000 1.351 495 I CB 1.102 38.995 38.000 -0.177 0.000 1.410 495 I HN 0.200 nan 8.210 nan 0.000 0.505 496 A N 5.442 128.206 122.820 -0.093 0.000 1.970 496 A HA -0.062 4.258 4.320 0.001 0.000 0.216 496 A C 1.225 178.752 177.584 -0.096 0.000 1.170 496 A CA 0.757 52.754 52.037 -0.068 0.000 0.645 496 A CB -0.156 18.828 19.000 -0.026 0.000 0.816 496 A HN 0.729 nan 8.150 nan 0.000 0.447 497 N N 0.553 119.153 118.700 -0.167 0.000 2.406 497 N HA 0.176 4.916 4.740 0.001 0.000 0.251 497 N C -2.004 173.362 175.510 -0.241 0.000 1.069 497 N CA -1.989 50.950 53.050 -0.186 0.000 0.947 497 N CB 1.446 39.789 38.487 -0.239 0.000 1.111 497 N HN 0.037 nan 8.380 nan 0.000 0.497 498 P HA -0.115 nan 4.420 nan 0.000 0.220 498 P C 0.563 177.788 177.300 -0.126 0.000 1.148 498 P CA 1.159 64.186 63.100 -0.121 0.000 0.803 498 P CB 0.555 32.216 31.700 -0.065 0.000 0.782 499 E N 0.118 120.252 120.200 -0.109 0.000 2.106 499 E HA -0.114 4.236 4.350 0.001 0.000 0.192 499 E C 2.184 178.679 176.600 -0.176 0.000 0.984 499 E CA 1.162 57.542 56.400 -0.034 0.000 0.806 499 E CB -0.445 29.348 29.700 0.155 0.000 0.750 499 E HN 0.207 nan 8.360 nan 0.000 0.458 500 A N 1.234 123.626 122.820 -0.714 0.000 1.902 500 A HA -0.141 4.179 4.320 0.001 0.000 0.217 500 A C 2.552 179.895 177.584 -0.401 0.000 1.181 500 A CA 1.126 52.553 52.037 -1.015 0.000 0.623 500 A CB -0.747 17.197 19.000 -1.760 0.000 0.818 500 A HN 0.105 nan 8.150 nan 0.000 0.443 501 V N 0.204 119.936 119.914 -0.303 0.000 2.324 501 V HA -0.315 3.805 4.120 0.001 0.000 0.250 501 V C 2.715 178.769 176.094 -0.068 0.000 1.060 501 V CA 2.189 64.391 62.300 -0.163 0.000 1.042 501 V CB -0.764 30.963 31.823 -0.160 0.000 0.650 501 V HN 0.557 nan 8.190 nan 0.000 0.450 502 Q N -0.516 119.254 119.800 -0.051 0.000 2.226 502 Q HA -0.256 4.084 4.340 0.001 0.000 0.204 502 Q C 2.210 178.246 176.000 0.061 0.000 0.975 502 Q CA 1.586 57.397 55.803 0.014 0.000 0.866 502 Q CB -0.340 28.413 28.738 0.025 0.000 0.915 502 Q HN 0.753 nan 8.270 nan 0.000 0.440 503 Q N -0.110 119.728 119.800 0.064 0.000 2.436 503 Q HA -0.016 4.325 4.340 0.001 0.000 0.209 503 Q C 1.383 177.476 176.000 0.156 0.000 0.965 503 Q CA 0.370 56.235 55.803 0.103 0.000 0.910 503 Q CB 0.223 29.046 28.738 0.143 0.000 0.980 503 Q HN 0.327 nan 8.270 nan 0.000 0.491 504 L N 0.403 121.732 121.223 0.178 0.000 2.607 504 L HA 0.249 4.590 4.340 0.001 0.000 0.228 504 L C 0.122 177.122 176.870 0.216 0.000 1.123 504 L CA -0.163 54.848 54.840 0.286 0.000 0.890 504 L CB 0.410 42.619 42.059 0.250 0.000 1.103 504 L HN 0.143 nan 8.230 nan 0.000 0.468 505 I N 1.017 121.692 120.570 0.175 0.000 2.297 505 I HA 0.266 4.437 4.170 0.001 0.000 0.291 505 I C 0.680 176.869 176.117 0.120 0.000 1.033 505 I CA -0.368 60.995 61.300 0.104 0.000 1.253 505 I CB 1.289 39.347 38.000 0.096 0.000 1.396 505 I HN -0.031 nan 8.210 nan 0.000 0.476 506 A N 8.012 130.828 122.820 -0.006 0.000 2.407 506 A HA 0.396 4.716 4.320 0.001 0.000 0.248 506 A C -0.015 177.730 177.584 0.268 0.000 1.082 506 A CA -0.393 51.718 52.037 0.122 0.000 0.785 506 A CB 0.372 19.314 19.000 -0.095 0.000 1.020 506 A HN 0.594 nan 8.150 nan 0.000 0.489 507 K N 1.540 122.101 120.400 0.269 0.000 2.138 507 K HA 0.337 4.657 4.320 0.001 0.000 0.263 507 K C -0.598 176.050 176.600 0.080 0.000 0.965 507 K CA -0.925 55.486 56.287 0.207 0.000 0.868 507 K CB 1.807 34.373 32.500 0.109 0.000 1.083 507 K HN 0.581 nan 8.250 nan 0.000 0.443 508 L N 2.244 123.394 121.223 -0.122 0.000 2.578 508 L HA -0.080 4.260 4.340 0.001 0.000 0.279 508 L C -0.122 176.585 176.870 -0.272 0.000 1.227 508 L CA 1.050 55.555 54.840 -0.558 0.000 0.900 508 L CB -0.095 41.754 42.059 -0.351 0.000 1.144 508 L HN 0.530 nan 8.230 nan 0.000 0.496 509 D N 4.686 124.915 120.400 -0.285 0.000 2.400 509 D HA 0.171 4.811 4.640 0.001 0.000 0.272 509 D C 0.793 177.030 176.300 -0.105 0.000 1.220 509 D CA -0.337 53.588 54.000 -0.125 0.000 0.897 509 D CB 0.579 41.342 40.800 -0.061 0.000 1.134 509 D HN 0.457 nan 8.370 nan 0.000 0.507 510 M N 0.768 120.313 119.600 -0.091 0.000 2.213 510 M HA -0.074 4.406 4.480 0.001 0.000 0.263 510 M C 1.262 177.536 176.300 -0.044 0.000 1.062 510 M CA 0.819 56.080 55.300 -0.066 0.000 1.105 510 M CB -0.636 31.933 32.600 -0.053 0.000 1.385 510 M HN 0.348 nan 8.290 nan 0.000 0.417 511 N N 0.410 119.086 118.700 -0.039 0.000 2.381 511 N HA -0.140 4.600 4.740 0.001 0.000 0.182 511 N C 1.108 176.599 175.510 -0.032 0.000 1.025 511 N CA 0.936 53.968 53.050 -0.031 0.000 0.888 511 N CB -0.384 38.085 38.487 -0.029 0.000 0.965 511 N HN 0.381 nan 8.380 nan 0.000 0.438 512 N N 0.369 119.050 118.700 -0.033 0.000 2.280 512 N HA 0.143 4.883 4.740 0.001 0.000 0.192 512 N C -0.277 175.226 175.510 -0.013 0.000 1.109 512 N CA -0.200 52.834 53.050 -0.026 0.000 0.855 512 N CB 0.315 38.787 38.487 -0.024 0.000 0.974 512 N HN 0.133 nan 8.380 nan 0.000 0.482 513 A N 0.089 122.899 122.820 -0.017 0.000 2.332 513 A HA 0.373 4.693 4.320 0.001 0.000 0.258 513 A C -0.189 177.395 177.584 0.000 0.000 1.087 513 A CA -0.297 51.737 52.037 -0.005 0.000 0.802 513 A CB 0.176 19.167 19.000 -0.016 0.000 1.042 513 A HN 0.273 nan 8.150 nan 0.000 0.489 514 N N 1.555 120.261 118.700 0.010 0.000 2.457 514 N HA 0.412 5.152 4.740 0.001 0.000 0.250 514 N C -2.840 172.673 175.510 0.006 0.000 0.982 514 N CA -1.441 51.614 53.050 0.009 0.000 0.941 514 N CB 1.023 39.519 38.487 0.015 0.000 1.120 514 N HN 0.280 nan 8.380 nan 0.000 0.505 515 P HA 0.051 nan 4.420 nan 0.000 0.266 515 P C 0.324 177.626 177.300 0.003 0.000 1.195 515 P CA 0.089 63.189 63.100 0.000 0.000 0.768 515 P CB 0.420 32.118 31.700 -0.002 0.000 0.838 516 M N -0.555 119.046 119.600 0.002 0.000 2.818 516 M HA -0.235 4.245 4.480 0.001 0.000 0.194 516 M C 0.209 176.512 176.300 0.006 0.000 0.586 516 M CA 1.328 56.629 55.300 0.003 0.000 0.664 516 M CB -2.361 30.240 32.600 0.002 0.000 2.418 516 M HN 0.520 nan 8.290 nan 0.000 0.517 517 D N -0.453 119.952 120.400 0.008 0.000 2.887 517 D HA 0.247 4.887 4.640 0.001 0.000 0.162 517 D C -0.099 176.211 176.300 0.018 0.000 1.495 517 D CA 1.561 55.568 54.000 0.012 0.000 1.531 517 D CB 0.634 41.442 40.800 0.014 0.000 1.459 517 D HN 0.574 nan 8.370 nan 0.000 0.256 518 C N 1.212 120.527 119.300 0.024 0.000 2.985 518 C HA 0.815 5.276 4.460 0.001 0.000 0.314 518 C C 0.348 175.361 174.990 0.039 0.000 1.215 518 C CA -1.243 57.797 59.018 0.037 0.000 1.414 518 C CB 0.395 28.166 27.740 0.051 0.000 1.842 518 C HN 0.379 nan 8.230 nan 0.000 0.477 519 L N 1.849 123.104 121.223 0.054 0.000 2.505 519 L HA 0.735 5.075 4.340 0.001 0.000 0.226 519 L C 0.768 177.684 176.870 0.075 0.000 1.211 519 L CA 0.137 55.005 54.840 0.046 0.000 0.828 519 L CB 0.604 42.698 42.059 0.059 0.000 1.331 519 L HN 1.085 nan 8.230 nan 0.000 0.513 520 A N -0.413 122.418 122.820 0.018 0.000 2.549 520 A HA 0.707 5.027 4.320 0.001 0.000 0.297 520 A C -1.934 175.607 177.584 -0.071 0.000 1.061 520 A CA -0.348 51.727 52.037 0.063 0.000 0.690 520 A CB 1.154 20.172 19.000 0.030 0.000 1.287 520 A HN 0.460 nan 8.150 nan 0.000 0.402 521 Y N -0.031 120.351 120.300 0.136 0.000 2.462 521 Y HA 0.681 5.231 4.550 0.001 0.000 0.346 521 Y C 0.316 176.290 175.900 0.123 0.000 0.976 521 Y CA -0.381 57.806 58.100 0.144 0.000 1.044 521 Y CB 2.316 40.897 38.460 0.202 0.000 1.230 521 Y HN 0.809 nan 8.280 nan 0.000 0.455 522 R N 2.834 123.466 120.500 0.220 0.000 2.338 522 R HA 0.555 4.896 4.340 0.001 0.000 0.317 522 R C -2.116 174.342 176.300 0.264 0.000 0.968 522 R CA -0.442 55.762 56.100 0.175 0.000 0.849 522 R CB 0.627 30.982 30.300 0.092 0.000 1.128 522 R HN 0.586 nan 8.270 nan 0.000 0.448 523 F N 4.524 124.510 119.950 0.060 0.000 2.716 523 F HA 0.369 4.897 4.527 0.001 0.000 0.354 523 F C -1.338 174.508 175.800 0.077 0.000 1.168 523 F CA -1.014 56.999 58.000 0.021 0.000 1.045 523 F CB 1.080 40.037 39.000 -0.073 0.000 1.311 523 F HN 0.537 nan 8.300 nan 0.000 0.477 524 D N 6.126 126.357 120.400 -0.282 0.000 2.255 524 D HA 0.461 5.102 4.640 0.001 0.000 0.249 524 D C -0.237 175.733 176.300 -0.550 0.000 1.078 524 D CA 0.303 54.137 54.000 -0.277 0.000 0.896 524 D CB 2.092 42.807 40.800 -0.143 0.000 1.194 524 D HN 0.420 nan 8.370 nan 0.000 0.429 525 I N 1.208 121.566 120.570 -0.354 0.000 2.436 525 I HA 0.227 4.397 4.170 0.001 0.000 0.289 525 I C -0.559 175.467 176.117 -0.151 0.000 1.010 525 I CA -0.929 60.173 61.300 -0.330 0.000 1.098 525 I CB 2.110 39.950 38.000 -0.266 0.000 1.266 525 I HN -0.078 nan 8.210 nan 0.000 0.434 526 V N 7.030 126.879 119.914 -0.109 0.000 2.357 526 V HA 0.434 4.555 4.120 0.001 0.000 0.284 526 V C 0.155 176.244 176.094 -0.008 0.000 1.018 526 V CA -0.524 61.743 62.300 -0.054 0.000 0.841 526 V CB 1.261 33.049 31.823 -0.058 0.000 0.991 526 V HN 0.486 nan 8.190 nan 0.000 0.437 527 L N 4.106 125.338 121.223 0.014 0.000 2.387 527 L HA 0.591 4.931 4.340 0.001 0.000 0.266 527 L C 0.736 177.643 176.870 0.063 0.000 1.059 527 L CA -1.016 53.855 54.840 0.050 0.000 0.801 527 L CB 0.925 43.021 42.059 0.062 0.000 1.223 527 L HN 0.556 nan 8.230 nan 0.000 0.456 528 R N 0.694 121.250 120.500 0.092 0.000 2.500 528 R HA 0.012 4.352 4.340 0.001 0.000 0.281 528 R C 0.395 176.804 176.300 0.181 0.000 0.953 528 R CA 0.122 56.297 56.100 0.126 0.000 1.108 528 R CB -0.247 30.160 30.300 0.179 0.000 0.901 528 R HN 0.816 nan 8.270 nan 0.000 0.410 529 G N 2.147 110.969 108.800 0.038 0.000 2.305 529 G HA2 -0.074 3.886 3.960 0.001 0.000 0.243 529 G HA3 -0.074 3.886 3.960 0.001 0.000 0.243 529 G C -0.486 174.577 174.900 0.271 0.000 1.288 529 G CA -0.319 44.795 45.100 0.023 0.000 0.901 529 G HN 0.586 nan 8.290 nan 0.000 0.516 530 Q N 1.441 121.409 119.800 0.280 0.000 2.314 530 Q HA 0.471 4.811 4.340 0.001 0.000 0.259 530 Q C 0.332 176.256 176.000 -0.126 0.000 0.951 530 Q CA -0.836 54.888 55.803 -0.133 0.000 0.909 530 Q CB 0.868 29.508 28.738 -0.163 0.000 1.236 530 Q HN 0.773 nan 8.270 nan 0.000 0.444 531 R N 1.934 122.284 120.500 -0.251 0.000 2.919 531 R HA 0.554 4.894 4.340 0.001 0.000 0.260 531 R C -0.910 175.212 176.300 -0.297 0.000 1.067 531 R CA -1.048 54.878 56.100 -0.290 0.000 1.003 531 R CB 1.427 31.576 30.300 -0.251 0.000 1.192 531 R HN 0.275 nan 8.270 nan 0.000 0.488 532 K N 1.036 121.283 120.400 -0.254 0.000 2.319 532 K HA 0.072 4.392 4.320 0.001 0.000 0.265 532 K C -0.005 176.419 176.600 -0.293 0.000 1.000 532 K CA 0.158 56.311 56.287 -0.225 0.000 0.943 532 K CB 0.770 33.173 32.500 -0.162 0.000 0.950 532 K HN 0.777 nan 8.250 nan 0.000 0.485 533 T N 0.381 114.790 114.554 -0.241 0.000 2.900 533 T HA 0.121 4.471 4.350 0.001 0.000 0.307 533 T C -0.261 174.301 174.700 -0.229 0.000 1.065 533 T CA -0.378 61.568 62.100 -0.257 0.000 1.105 533 T CB 0.352 69.141 68.868 -0.131 0.000 0.979 533 T HN 0.771 nan 8.240 nan 0.000 0.544 534 H N -1.099 117.940 119.070 -0.052 0.000 3.038 534 H HA 0.457 5.013 4.556 0.001 0.000 0.362 534 H C -0.458 174.885 175.328 0.026 0.000 1.167 534 H CA -2.577 53.393 56.048 -0.131 0.000 1.197 534 H CB -0.271 29.427 29.762 -0.108 0.000 1.840 534 H HN 0.599 nan 8.280 nan 0.000 0.540 535 F N -1.106 118.935 119.950 0.151 0.000 3.048 535 F HA -0.236 4.292 4.527 0.000 0.000 0.269 535 F C 0.009 175.854 175.800 0.074 0.000 0.960 535 F CA 1.089 59.134 58.000 0.076 0.000 0.909 535 F CB -1.543 37.473 39.000 0.027 0.000 0.837 535 F HN 0.688 nan 8.300 nan 0.000 0.768 536 E N 0.698 120.992 120.200 0.157 0.000 2.197 536 E HA 0.306 4.656 4.350 0.001 0.000 0.281 536 E C 0.814 177.457 176.600 0.072 0.000 0.995 536 E CA -0.426 56.038 56.400 0.107 0.000 0.808 536 E CB 0.635 30.372 29.700 0.062 0.000 1.093 536 E HN 0.319 nan 8.360 nan 0.000 0.394 537 N N -0.244 118.497 118.700 0.068 0.000 2.965 537 N HA -0.170 4.570 4.740 0.001 0.000 0.232 537 N C -0.132 175.410 175.510 0.054 0.000 0.913 537 N CA 1.334 54.413 53.050 0.049 0.000 0.981 537 N CB -2.022 36.485 38.487 0.033 0.000 1.077 537 N HN 0.610 nan 8.380 nan 0.000 0.589 538 C N 0.000 119.347 119.300 0.078 0.000 2.653 538 C HA 0.000 4.460 4.460 0.001 0.000 0.325 538 C CA 0.000 59.066 59.018 0.081 0.000 1.963 538 C CB 0.000 27.796 27.740 0.093 0.000 2.134 538 C HN 0.000 nan 8.230 nan 0.000 0.568