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_M 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 0.000 177.298 177.300 -0.004 0.000 1.155 301 P CA 0.000 63.097 63.100 -0.004 0.000 0.800 301 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 302 A N 0.466 123.283 122.820 -0.005 0.000 2.286 302 A HA 0.660 4.980 4.320 0.000 0.000 0.286 302 A C -0.237 177.350 177.584 0.005 0.000 1.097 302 A CA -0.297 51.740 52.037 -0.000 0.000 0.821 302 A CB 0.460 19.459 19.000 -0.001 0.000 1.076 302 A HN 0.481 nan 8.150 nan 0.000 0.490 303 Q N -0.214 119.592 119.800 0.009 0.000 2.394 303 Q HA 0.316 4.656 4.340 0.000 0.000 0.273 303 Q C -1.612 174.398 176.000 0.016 0.000 1.089 303 Q CA -0.748 55.059 55.803 0.008 0.000 0.812 303 Q CB 2.259 30.997 28.738 -0.000 0.000 1.353 303 Q HN 0.757 nan 8.270 nan 0.000 0.438 304 D N 1.546 121.954 120.400 0.014 0.000 2.517 304 D HA 0.067 4.707 4.640 0.000 0.000 0.220 304 D C -0.186 176.110 176.300 -0.006 0.000 1.158 304 D CA -0.026 53.985 54.000 0.018 0.000 0.992 304 D CB -0.032 40.780 40.800 0.019 0.000 1.058 304 D HN 0.488 nan 8.370 nan 0.000 0.516 305 N N 0.656 119.345 118.700 -0.017 0.000 2.194 305 N HA 0.074 4.814 4.740 0.000 0.000 0.231 305 N C -0.891 174.563 175.510 -0.094 0.000 1.247 305 N CA -0.543 52.477 53.050 -0.051 0.000 0.884 305 N CB 0.448 38.907 38.487 -0.046 0.000 1.146 305 N HN 0.121 nan 8.380 nan 0.000 0.516 306 S N -0.732 114.909 115.700 -0.098 0.000 2.588 306 S HA 0.721 5.191 4.470 0.000 0.000 0.275 306 S C -0.954 173.499 174.600 -0.244 0.000 1.130 306 S CA -0.959 57.106 58.200 -0.225 0.000 0.855 306 S CB 2.587 65.593 63.200 -0.323 0.000 1.116 306 S HN 0.024 nan 8.310 nan 0.000 0.472 307 R N 0.305 120.575 120.500 -0.384 0.000 2.803 307 R HA 0.622 4.962 4.340 0.000 0.000 0.276 307 R C -1.732 174.281 176.300 -0.477 0.000 0.978 307 R CA -0.594 55.353 56.100 -0.255 0.000 0.939 307 R CB 1.180 31.393 30.300 -0.145 0.000 1.179 307 R HN 0.727 nan 8.270 nan 0.000 0.472 308 F N 0.157 120.128 119.950 0.034 0.000 2.518 308 F HA 0.269 4.796 4.527 0.000 0.000 0.323 308 F C 0.426 176.255 175.800 0.048 0.000 1.129 308 F CA -1.069 56.963 58.000 0.053 0.000 0.920 308 F CB 1.702 40.727 39.000 0.042 0.000 1.160 308 F HN 0.028 nan 8.300 nan 0.000 0.440 309 V N 5.091 125.119 119.914 0.189 0.000 2.726 309 V HA -0.154 3.966 4.120 0.000 0.000 0.304 309 V C 0.687 176.845 176.094 0.106 0.000 1.115 309 V CA 0.120 62.480 62.300 0.100 0.000 1.264 309 V CB -0.611 31.209 31.823 -0.004 0.000 0.867 309 V HN 0.347 nan 8.190 nan 0.000 0.498 310 I N 5.587 126.206 120.570 0.081 0.000 2.752 310 I HA 0.112 4.282 4.170 0.000 0.000 0.287 310 I C 1.112 177.272 176.117 0.073 0.000 1.188 310 I CA 0.280 61.626 61.300 0.078 0.000 1.427 310 I CB -0.075 37.963 38.000 0.064 0.000 1.365 310 I HN 0.637 nan 8.210 nan 0.000 0.585 311 R N 3.245 123.801 120.500 0.093 0.000 2.590 311 R HA 0.018 4.358 4.340 0.000 0.000 0.274 311 R C -0.168 176.221 176.300 0.148 0.000 1.061 311 R CA -0.367 55.819 56.100 0.143 0.000 1.081 311 R CB 0.333 30.719 30.300 0.142 0.000 0.984 311 R HN 0.453 nan 8.270 nan 0.000 0.448 312 D N 2.347 122.854 120.400 0.178 0.000 2.411 312 D HA 0.054 4.694 4.640 0.000 0.000 0.225 312 D C 0.385 176.864 176.300 0.298 0.000 1.156 312 D CA -0.091 54.011 54.000 0.170 0.000 0.874 312 D CB 0.625 41.476 40.800 0.085 0.000 1.034 312 D HN 0.338 nan 8.370 nan 0.000 0.502 313 R N 2.607 123.242 120.500 0.226 0.000 2.313 313 R HA 0.136 4.476 4.340 0.000 0.000 0.199 313 R C 0.767 177.180 176.300 0.189 0.000 0.958 313 R CA 0.068 56.302 56.100 0.224 0.000 1.047 313 R CB 0.341 30.722 30.300 0.134 0.000 0.955 313 R HN 0.334 nan 8.270 nan 0.000 0.481 314 N N -0.543 118.267 118.700 0.184 0.000 2.254 314 N HA -0.082 4.658 4.740 0.000 0.000 0.190 314 N C 0.733 176.361 175.510 0.197 0.000 1.107 314 N CA 0.255 53.398 53.050 0.155 0.000 0.869 314 N CB 0.298 38.859 38.487 0.122 0.000 0.983 314 N HN 0.381 nan 8.380 nan 0.000 0.487 315 W N 2.176 123.482 121.300 0.011 0.000 2.501 315 W HA 0.001 4.661 4.660 0.000 0.000 0.309 315 W C 0.508 176.972 176.519 -0.092 0.000 1.165 315 W CA 0.738 58.043 57.345 -0.067 0.000 1.381 315 W CB -0.363 29.017 29.460 -0.134 0.000 1.142 315 W HN -0.005 nan 8.180 nan 0.000 0.509 316 H N 1.688 120.872 119.070 0.191 0.000 3.044 316 H HA -0.032 4.524 4.556 0.000 0.000 0.356 316 H C -1.789 173.545 175.328 0.010 0.000 1.134 316 H CA -0.025 56.064 56.048 0.068 0.000 1.387 316 H CB -0.745 29.085 29.762 0.114 0.000 1.325 316 H HN -0.051 nan 8.280 nan 0.000 0.609 317 P HA 0.072 nan 4.420 nan 0.000 0.271 317 P C -0.117 177.248 177.300 0.108 0.000 1.218 317 P CA -0.081 63.071 63.100 0.086 0.000 0.780 317 P CB 1.106 32.858 31.700 0.088 0.000 0.901 318 K N 1.095 121.544 120.400 0.082 0.000 2.120 318 K HA 0.353 4.673 4.320 0.000 0.000 0.245 318 K C 1.648 178.288 176.600 0.066 0.000 1.024 318 K CA -0.328 56.002 56.287 0.072 0.000 0.906 318 K CB 0.225 32.759 32.500 0.058 0.000 1.051 318 K HN 0.371 nan 8.250 nan 0.000 0.491 319 A N 1.119 123.968 122.820 0.049 0.000 1.858 319 A HA -0.089 4.231 4.320 0.000 0.000 0.216 319 A C 0.617 178.217 177.584 0.027 0.000 1.190 319 A CA 1.173 53.231 52.037 0.036 0.000 0.617 319 A CB -0.272 18.740 19.000 0.021 0.000 0.827 319 A HN 0.423 nan 8.150 nan 0.000 0.443 320 L N 1.982 123.220 121.223 0.024 0.000 2.268 320 L HA 0.449 4.789 4.340 0.000 0.000 0.289 320 L C -0.128 176.761 176.870 0.031 0.000 1.064 320 L CA 0.708 55.557 54.840 0.014 0.000 0.824 320 L CB 0.551 42.616 42.059 0.009 0.000 1.202 320 L HN 0.257 nan 8.230 nan 0.000 0.433 321 T N 2.520 117.099 114.554 0.042 0.000 3.209 321 T HA 0.405 4.755 4.350 0.000 0.000 0.366 321 T C -2.090 172.658 174.700 0.080 0.000 1.293 321 T CA -1.374 60.771 62.100 0.075 0.000 1.417 321 T CB 0.874 69.816 68.868 0.124 0.000 1.013 321 T HN 0.358 nan 8.240 nan 0.000 0.572 322 P HA -0.074 nan 4.420 nan 0.000 0.218 322 P C 1.032 178.362 177.300 0.050 0.000 1.146 322 P CA 0.944 64.061 63.100 0.028 0.000 0.813 322 P CB 0.127 31.835 31.700 0.014 0.000 0.778 323 D N -2.257 118.188 120.400 0.075 0.000 2.218 323 D HA -0.153 4.488 4.640 0.000 0.000 0.204 323 D C 0.537 176.937 176.300 0.166 0.000 0.976 323 D CA 0.925 54.974 54.000 0.082 0.000 0.853 323 D CB -0.670 40.172 40.800 0.069 0.000 0.939 323 D HN 0.210 nan 8.370 nan 0.000 0.481 324 Y N 2.216 122.556 120.300 0.067 0.000 2.600 324 Y HA 0.174 4.724 4.550 0.000 0.000 0.351 324 Y C 1.050 177.006 175.900 0.094 0.000 1.042 324 Y CA -0.899 57.286 58.100 0.142 0.000 1.333 324 Y CB -0.075 38.488 38.460 0.172 0.000 1.172 324 Y HN -0.254 nan 8.280 nan 0.000 0.517 325 K N 1.873 122.360 120.400 0.144 0.000 2.057 325 K HA -0.119 4.201 4.320 0.000 0.000 0.207 325 K C 1.563 178.082 176.600 -0.135 0.000 1.049 325 K CA 1.987 58.262 56.287 -0.020 0.000 0.931 325 K CB 0.076 32.564 32.500 -0.021 0.000 0.714 325 K HN 0.589 nan 8.250 nan 0.000 0.440 326 T N 0.689 115.110 114.554 -0.222 0.000 2.977 326 T HA -0.124 4.226 4.350 0.000 0.000 0.271 326 T C 1.895 176.382 174.700 -0.354 0.000 1.105 326 T CA 1.469 63.415 62.100 -0.256 0.000 1.116 326 T CB -0.236 68.502 68.868 -0.217 0.000 0.878 326 T HN 0.326 nan 8.240 nan 0.000 0.509 327 S N 0.728 116.118 115.700 -0.516 0.000 2.522 327 S HA 0.097 4.568 4.470 0.000 0.000 0.227 327 S C 1.909 176.417 174.600 -0.153 0.000 0.986 327 S CA 0.035 58.035 58.200 -0.332 0.000 0.929 327 S CB -0.686 62.346 63.200 -0.281 0.000 0.769 327 S HN 0.500 nan 8.310 nan 0.000 0.529 328 I N 1.738 122.231 120.570 -0.128 0.000 2.163 328 I HA -0.076 4.094 4.170 0.000 0.000 0.240 328 I C 2.838 178.921 176.117 -0.057 0.000 1.081 328 I CA 1.428 62.687 61.300 -0.069 0.000 1.353 328 I CB -0.398 37.571 38.000 -0.052 0.000 1.054 328 I HN 0.469 nan 8.210 nan 0.000 0.407 329 A N -0.036 122.747 122.820 -0.063 0.000 2.238 329 A HA 0.103 4.423 4.320 0.000 0.000 0.210 329 A C 1.805 179.362 177.584 -0.045 0.000 1.179 329 A CA 0.271 52.281 52.037 -0.045 0.000 0.827 329 A CB -0.178 18.798 19.000 -0.039 0.000 0.856 329 A HN 0.304 nan 8.150 nan 0.000 0.488 330 R N 0.531 120.995 120.500 -0.061 0.000 2.633 330 R HA 0.164 4.504 4.340 0.000 0.000 0.348 330 R C -0.584 175.691 176.300 -0.041 0.000 1.100 330 R CA 0.351 56.420 56.100 -0.052 0.000 1.068 330 R CB 0.440 30.700 30.300 -0.066 0.000 1.351 330 R HN 0.474 nan 8.270 nan 0.000 0.575 331 S N 0.340 116.019 115.700 -0.034 0.000 2.500 331 S HA 0.581 5.051 4.470 0.000 0.000 0.301 331 S C -2.536 172.058 174.600 -0.011 0.000 1.092 331 S CA -1.725 56.464 58.200 -0.019 0.000 1.030 331 S CB 2.101 65.290 63.200 -0.018 0.000 1.031 331 S HN -0.119 nan 8.310 nan 0.000 0.483 332 P HA 0.392 nan 4.420 nan 0.000 0.271 332 P C 0.327 177.627 177.300 0.000 0.000 1.218 332 P CA -0.656 62.443 63.100 -0.002 0.000 0.780 332 P CB 0.559 32.260 31.700 0.002 0.000 0.901 333 R N 0.101 120.601 120.500 0.000 0.000 2.265 333 R HA 0.115 4.455 4.340 0.000 0.000 0.194 333 R C 0.538 176.841 176.300 0.005 0.000 0.931 333 R CA 0.430 56.532 56.100 0.002 0.000 1.032 333 R CB 0.112 30.412 30.300 0.000 0.000 0.980 333 R HN 0.581 nan 8.270 nan 0.000 0.497 334 Q N 0.602 120.405 119.800 0.005 0.000 2.306 334 Q HA 0.359 4.699 4.340 0.000 0.000 0.241 334 Q C -0.194 175.812 176.000 0.009 0.000 0.948 334 Q CA -0.259 55.548 55.803 0.007 0.000 0.886 334 Q CB 1.002 29.744 28.738 0.006 0.000 1.227 334 Q HN 0.055 nan 8.270 nan 0.000 0.457 335 A N 2.483 125.310 122.820 0.011 0.000 2.531 335 A HA 0.133 4.453 4.320 0.000 0.000 0.236 335 A C 0.218 177.810 177.584 0.013 0.000 1.062 335 A CA -0.212 51.834 52.037 0.014 0.000 0.760 335 A CB -0.140 18.869 19.000 0.015 0.000 0.995 335 A HN 0.669 nan 8.150 nan 0.000 0.501 336 L N 2.015 123.247 121.223 0.015 0.000 2.483 336 L HA 0.121 4.462 4.340 0.000 0.000 0.276 336 L C -0.033 176.847 176.870 0.015 0.000 1.213 336 L CA -0.288 54.561 54.840 0.014 0.000 0.843 336 L CB 0.273 42.341 42.059 0.015 0.000 1.107 336 L HN 0.418 nan 8.230 nan 0.000 0.487 337 V N 2.308 122.231 119.914 0.014 0.000 2.364 337 V HA 0.129 4.249 4.120 0.000 0.000 0.272 337 V C 0.329 176.433 176.094 0.017 0.000 1.036 337 V CA -0.355 61.954 62.300 0.015 0.000 0.880 337 V CB 1.274 33.105 31.823 0.013 0.000 0.991 337 V HN 0.795 nan 8.190 nan 0.000 0.460 338 S N 6.784 122.496 115.700 0.020 0.000 2.531 338 S HA 0.537 5.007 4.470 0.000 0.000 0.279 338 S C -0.055 174.559 174.600 0.023 0.000 1.305 338 S CA -0.234 57.980 58.200 0.024 0.000 1.058 338 S CB 0.225 63.441 63.200 0.027 0.000 0.899 338 S HN 0.678 nan 8.310 nan 0.000 0.493 339 I N 0.733 121.318 120.570 0.025 0.000 2.689 339 I HA 0.700 4.870 4.170 0.000 0.000 0.299 339 I C -2.470 173.666 176.117 0.032 0.000 1.059 339 I CA -2.626 58.690 61.300 0.026 0.000 1.055 339 I CB 1.541 39.554 38.000 0.022 0.000 1.243 339 I HN 0.344 nan 8.210 nan 0.000 0.425 340 P HA 0.252 nan 4.420 nan 0.000 0.274 340 P C -1.181 176.146 177.300 0.044 0.000 1.237 340 P CA -0.313 62.811 63.100 0.040 0.000 0.793 340 P CB 0.761 32.483 31.700 0.037 0.000 0.977 341 Q N 0.426 120.260 119.800 0.056 0.000 2.304 341 Q HA 0.359 4.699 4.340 0.000 0.000 0.260 341 Q C 0.435 176.468 176.000 0.055 0.000 0.965 341 Q CA -0.086 55.758 55.803 0.068 0.000 0.898 341 Q CB 0.728 29.530 28.738 0.107 0.000 1.196 341 Q HN 0.597 nan 8.270 nan 0.000 0.402 342 S N 1.280 117.010 115.700 0.050 0.000 2.810 342 S HA 0.396 4.866 4.470 0.000 0.000 0.315 342 S C 0.717 175.344 174.600 0.045 0.000 1.138 342 S CA -0.917 57.307 58.200 0.040 0.000 0.889 342 S CB 0.538 63.755 63.200 0.029 0.000 1.236 342 S HN 0.767 nan 8.310 nan 0.000 0.548 343 I N 1.079 121.670 120.570 0.035 0.000 2.454 343 I HA -0.154 4.017 4.170 0.000 0.000 0.254 343 I C 1.963 178.098 176.117 0.030 0.000 1.156 343 I CA 1.338 62.659 61.300 0.035 0.000 1.433 343 I CB -0.364 37.650 38.000 0.023 0.000 1.082 343 I HN 0.723 nan 8.210 nan 0.000 0.432 344 S N 0.593 116.307 115.700 0.023 0.000 2.382 344 S HA -0.203 4.267 4.470 0.000 0.000 0.228 344 S C 1.673 176.280 174.600 0.012 0.000 1.027 344 S CA 1.701 59.910 58.200 0.015 0.000 0.991 344 S CB -0.155 63.052 63.200 0.012 0.000 0.823 344 S HN 0.530 nan 8.310 nan 0.000 0.469 345 E N -0.022 120.192 120.200 0.022 0.000 2.307 345 E HA 0.036 4.386 4.350 0.000 0.000 0.195 345 E C 1.954 178.559 176.600 0.008 0.000 0.975 345 E CA 0.963 57.369 56.400 0.009 0.000 0.878 345 E CB 0.052 29.767 29.700 0.025 0.000 0.845 345 E HN 0.594 nan 8.360 nan 0.000 0.488 346 T N -1.969 112.633 114.554 0.080 0.000 3.105 346 T HA 0.140 4.490 4.350 0.000 0.000 0.253 346 T C 0.703 175.502 174.700 0.165 0.000 1.047 346 T CA 0.076 62.303 62.100 0.211 0.000 0.944 346 T CB -0.208 68.841 68.868 0.300 0.000 1.016 346 T HN 0.090 nan 8.240 nan 0.000 0.544 347 T N -2.011 112.579 114.554 0.060 0.000 2.910 347 T HA 0.839 5.189 4.350 0.000 0.000 0.287 347 T C 0.018 174.713 174.700 -0.009 0.000 1.050 347 T CA -0.492 61.630 62.100 0.037 0.000 1.011 347 T CB 1.881 70.763 68.868 0.023 0.000 1.195 347 T HN 0.643 nan 8.240 nan 0.000 0.540 348 G N 0.313 109.099 108.800 -0.023 0.000 2.356 348 G HA2 0.578 4.538 3.960 0.000 0.000 0.294 348 G HA3 0.578 4.538 3.960 0.000 0.000 0.294 348 G C -3.209 171.630 174.900 -0.102 0.000 1.423 348 G CA -1.012 44.061 45.100 -0.046 0.000 0.806 348 G HN 0.795 nan 8.290 nan 0.000 0.527 349 P HA 0.223 nan 4.420 nan 0.000 0.275 349 P C -0.973 175.993 177.300 -0.557 0.000 1.228 349 P CA -0.409 62.429 63.100 -0.437 0.000 0.786 349 P CB 1.177 32.478 31.700 -0.665 0.000 0.927 350 N N 1.912 120.295 118.700 -0.529 0.000 2.392 350 N HA 0.191 4.931 4.740 0.000 0.000 0.283 350 N C -0.642 174.574 175.510 -0.490 0.000 1.003 350 N CA -0.424 52.402 53.050 -0.373 0.000 0.892 350 N CB 0.610 39.001 38.487 -0.160 0.000 1.193 350 N HN 0.161 nan 8.380 nan 0.000 0.487 351 F N 1.548 121.525 119.950 0.044 0.000 2.668 351 F HA 0.238 4.766 4.527 0.001 0.000 0.297 351 F C 2.051 177.906 175.800 0.092 0.000 1.124 351 F CA -0.357 57.686 58.000 0.072 0.000 1.353 351 F CB 0.190 39.265 39.000 0.125 0.000 0.992 351 F HN 0.424 nan 8.300 nan 0.000 0.524 352 S N -0.598 115.134 115.700 0.053 0.000 2.387 352 S HA -0.251 4.219 4.470 0.000 0.000 0.230 352 S C 1.285 175.806 174.600 -0.132 0.000 1.035 352 S CA 1.710 59.847 58.200 -0.105 0.000 1.014 352 S CB -0.475 62.486 63.200 -0.399 0.000 0.836 352 S HN 0.606 nan 8.310 nan 0.000 0.466 353 H N -0.787 118.372 119.070 0.150 0.000 2.549 353 H HA 0.365 4.921 4.556 0.000 0.000 0.279 353 H C -0.056 175.318 175.328 0.077 0.000 1.018 353 H CA -0.711 55.401 56.048 0.107 0.000 1.175 353 H CB 0.177 29.973 29.762 0.057 0.000 1.485 353 H HN 0.138 nan 8.280 nan 0.000 0.543 354 L N 1.940 123.255 121.223 0.154 0.000 2.525 354 L HA 0.124 4.464 4.340 0.000 0.000 0.278 354 L C 0.913 177.681 176.870 -0.171 0.000 1.218 354 L CA 0.293 55.102 54.840 -0.053 0.000 0.878 354 L CB 0.454 42.401 42.059 -0.187 0.000 1.127 354 L HN 0.215 nan 8.230 nan 0.000 0.492 355 G N 4.753 113.440 108.800 -0.188 0.000 2.333 355 G HA2 0.390 4.350 3.960 0.000 0.000 0.290 355 G HA3 0.390 4.350 3.960 0.000 0.000 0.290 355 G C -0.927 173.838 174.900 -0.225 0.000 1.150 355 G CA -0.410 44.635 45.100 -0.093 0.000 0.895 355 G HN 0.433 nan 8.290 nan 0.000 0.444 356 F N 1.628 121.607 119.950 0.049 0.000 2.420 356 F HA 0.491 5.018 4.527 0.000 0.000 0.342 356 F C 1.155 176.976 175.800 0.035 0.000 1.113 356 F CA -0.481 57.546 58.000 0.045 0.000 1.059 356 F CB 1.925 40.950 39.000 0.042 0.000 1.128 356 F HN 0.570 nan 8.300 nan 0.000 0.475 357 G N 1.117 110.036 108.800 0.198 0.000 2.483 357 G HA2 0.368 4.328 3.960 0.000 0.000 0.248 357 G HA3 0.368 4.328 3.960 0.000 0.000 0.248 357 G C 0.825 175.795 174.900 0.116 0.000 1.248 357 G CA -0.092 45.079 45.100 0.118 0.000 0.838 357 G HN 0.945 nan 8.290 nan 0.000 0.566 358 A N 1.162 123.968 122.820 -0.022 0.000 1.986 358 A HA -0.132 4.188 4.320 0.000 0.000 0.220 358 A C 1.655 179.195 177.584 -0.074 0.000 1.171 358 A CA 1.465 53.433 52.037 -0.116 0.000 0.640 358 A CB -0.382 18.434 19.000 -0.306 0.000 0.811 358 A HN 0.700 nan 8.150 nan 0.000 0.451 359 H N -0.817 118.364 119.070 0.184 0.000 2.505 359 H HA 0.118 4.675 4.556 0.000 0.000 0.289 359 H C 0.413 175.852 175.328 0.186 0.000 1.052 359 H CA 0.178 56.310 56.048 0.141 0.000 1.156 359 H CB -0.003 29.800 29.762 0.068 0.000 1.507 359 H HN 0.432 nan 8.280 nan 0.000 0.548 360 D N 0.365 120.987 120.400 0.370 0.000 2.218 360 D HA -0.136 4.504 4.640 0.000 0.000 0.204 360 D C 1.996 178.547 176.300 0.419 0.000 0.976 360 D CA 1.107 55.321 54.000 0.356 0.000 0.853 360 D CB -0.064 40.980 40.800 0.406 0.000 0.939 360 D HN 0.652 nan 8.370 nan 0.000 0.481 361 H N -1.314 117.924 119.070 0.279 0.000 2.539 361 H HA 0.161 4.717 4.556 0.001 0.000 0.269 361 H C -0.438 175.124 175.328 0.390 0.000 0.980 361 H CA 0.082 56.365 56.048 0.392 0.000 1.152 361 H CB 0.120 29.969 29.762 0.144 0.000 1.407 361 H HN -0.084 nan 8.280 nan 0.000 0.564 362 D N 1.085 121.450 120.400 -0.058 0.000 2.438 362 D HA 0.154 4.795 4.640 0.000 0.000 0.257 362 D C 0.435 176.740 176.300 0.009 0.000 1.148 362 D CA -0.588 53.341 54.000 -0.119 0.000 0.902 362 D CB 0.812 41.447 40.800 -0.276 0.000 1.062 362 D HN 0.021 nan 8.370 nan 0.000 0.518 363 L N 3.000 124.253 121.223 0.051 0.000 2.465 363 L HA 0.074 4.414 4.340 0.000 0.000 0.224 363 L C 2.124 179.041 176.870 0.078 0.000 1.145 363 L CA 0.706 55.550 54.840 0.007 0.000 0.834 363 L CB -0.310 41.728 42.059 -0.034 0.000 0.944 363 L HN 0.508 nan 8.230 nan 0.000 0.451 364 L N -1.470 119.808 121.223 0.092 0.000 2.217 364 L HA -0.099 4.242 4.340 0.000 0.000 0.211 364 L C 1.771 178.648 176.870 0.012 0.000 1.107 364 L CA 1.017 55.909 54.840 0.087 0.000 0.783 364 L CB -0.239 41.856 42.059 0.060 0.000 0.919 364 L HN 0.299 nan 8.230 nan 0.000 0.442 365 L N -0.581 120.599 121.223 -0.073 0.000 2.749 365 L HA 0.084 4.424 4.340 0.000 0.000 0.242 365 L C 1.593 178.385 176.870 -0.129 0.000 1.103 365 L CA -0.035 54.686 54.840 -0.198 0.000 0.906 365 L CB -0.140 41.595 42.059 -0.539 0.000 1.228 365 L HN 0.279 nan 8.230 nan 0.000 0.517 366 N N -0.000 118.697 118.700 -0.005 0.000 2.461 366 N HA -0.141 4.599 4.740 0.000 0.000 0.188 366 N C 0.305 175.900 175.510 0.142 0.000 1.134 366 N CA 0.475 53.579 53.050 0.091 0.000 0.878 366 N CB -0.037 38.527 38.487 0.130 0.000 0.972 366 N HN 0.226 nan 8.380 nan 0.000 0.456 367 F N 0.578 120.487 119.950 -0.070 0.000 2.623 367 F HA 0.381 4.909 4.527 0.001 0.000 0.361 367 F C -0.361 175.422 175.800 -0.028 0.000 1.469 367 F CA -1.156 56.808 58.000 -0.060 0.000 1.126 367 F CB -0.012 38.921 39.000 -0.112 0.000 1.221 367 F HN -0.129 nan 8.300 nan 0.000 0.536 368 N N 1.872 120.515 118.700 -0.096 0.000 2.405 368 N HA 0.068 4.809 4.740 0.000 0.000 0.260 368 N C -0.674 174.743 175.510 -0.156 0.000 1.152 368 N CA 0.405 53.404 53.050 -0.085 0.000 0.948 368 N CB 0.238 38.684 38.487 -0.068 0.000 1.111 368 N HN 0.473 nan 8.380 nan 0.000 0.485 369 N N 1.975 120.608 118.700 -0.112 0.000 2.598 369 N HA 0.317 5.057 4.740 0.000 0.000 0.309 369 N C 0.526 176.012 175.510 -0.039 0.000 1.645 369 N CA -0.088 52.898 53.050 -0.107 0.000 0.936 369 N CB 0.977 39.382 38.487 -0.135 0.000 1.323 369 N HN 0.698 nan 8.380 nan 0.000 0.497 370 G N -1.165 107.618 108.800 -0.029 0.000 2.211 370 G HA2 -0.045 3.916 3.960 0.000 0.000 0.201 370 G HA3 -0.045 3.916 3.960 0.000 0.000 0.201 370 G C 0.285 175.185 174.900 0.001 0.000 0.997 370 G CA -0.350 44.743 45.100 -0.012 0.000 0.652 370 G HN 0.724 nan 8.290 nan 0.000 0.500 371 G N -1.169 107.637 108.800 0.009 0.000 2.554 371 G HA2 0.619 4.579 3.960 0.000 0.000 0.306 371 G HA3 0.619 4.579 3.960 0.000 0.000 0.306 371 G C -1.122 173.798 174.900 0.032 0.000 1.320 371 G CA -0.724 44.387 45.100 0.019 0.000 0.800 371 G HN 0.687 nan 8.290 nan 0.000 0.481 372 L N 2.018 123.262 121.223 0.034 0.000 2.357 372 L HA 0.422 4.762 4.340 0.000 0.000 0.273 372 L C -1.632 175.278 176.870 0.068 0.000 1.080 372 L CA -1.665 53.203 54.840 0.046 0.000 0.803 372 L CB 1.764 43.841 42.059 0.029 0.000 1.174 372 L HN 0.321 nan 8.230 nan 0.000 0.443 373 P HA 0.138 nan 4.420 nan 0.000 0.272 373 P C -0.597 176.714 177.300 0.017 0.000 1.223 373 P CA -0.095 63.065 63.100 0.100 0.000 0.784 373 P CB 0.746 32.570 31.700 0.206 0.000 0.923 374 I N 1.092 121.650 120.570 -0.020 0.000 2.474 374 I HA 0.548 4.718 4.170 0.000 0.000 0.287 374 I C 1.167 177.220 176.117 -0.107 0.000 1.048 374 I CA 0.913 62.184 61.300 -0.048 0.000 1.383 374 I CB 0.459 38.436 38.000 -0.038 0.000 1.412 374 I HN 0.682 nan 8.210 nan 0.000 0.531 375 G N 4.647 113.392 108.800 -0.092 0.000 2.347 375 G HA2 -0.035 3.925 3.960 0.000 0.000 0.341 375 G HA3 -0.035 3.925 3.960 0.000 0.000 0.341 375 G C -1.297 173.549 174.900 -0.090 0.000 1.287 375 G CA -0.995 44.032 45.100 -0.121 0.000 0.984 375 G HN 0.544 nan 8.290 nan 0.000 0.526 376 E N 0.739 120.879 120.200 -0.100 0.000 2.217 376 E HA 0.321 4.671 4.350 0.000 0.000 0.279 376 E C 0.377 176.958 176.600 -0.030 0.000 1.068 376 E CA -0.128 56.236 56.400 -0.060 0.000 0.882 376 E CB 0.720 30.376 29.700 -0.073 0.000 1.039 376 E HN 0.388 nan 8.360 nan 0.000 0.418 377 R N 3.492 123.993 120.500 0.002 0.000 2.347 377 R HA 0.315 4.655 4.340 0.000 0.000 0.304 377 R C 0.202 176.544 176.300 0.069 0.000 1.072 377 R CA 0.070 56.190 56.100 0.034 0.000 0.980 377 R CB 0.022 30.342 30.300 0.033 0.000 0.986 377 R HN 0.528 nan 8.270 nan 0.000 0.448 378 I N -0.654 119.981 120.570 0.108 0.000 2.769 378 I HA 0.499 4.669 4.170 0.000 0.000 0.298 378 I C -0.619 175.618 176.117 0.199 0.000 1.128 378 I CA -1.261 60.144 61.300 0.175 0.000 1.031 378 I CB 1.951 40.113 38.000 0.269 0.000 1.235 378 I HN 0.400 nan 8.210 nan 0.000 0.423 379 I N 4.593 125.285 120.570 0.204 0.000 2.396 379 I HA 0.404 4.574 4.170 0.000 0.000 0.292 379 I C -0.509 175.792 176.117 0.307 0.000 0.999 379 I CA -0.887 60.546 61.300 0.221 0.000 1.310 379 I CB 1.856 39.944 38.000 0.147 0.000 1.404 379 I HN 0.325 nan 8.210 nan 0.000 0.496 380 V N 5.967 126.104 119.914 0.372 0.000 2.378 380 V HA 0.779 4.899 4.120 0.000 0.000 0.288 380 V C -0.002 176.331 176.094 0.398 0.000 1.016 380 V CA -0.354 62.219 62.300 0.454 0.000 0.840 380 V CB 1.131 33.295 31.823 0.567 0.000 0.994 380 V HN 0.860 nan 8.190 nan 0.000 0.431 381 A N 3.488 126.414 122.820 0.176 0.000 2.566 381 A HA 1.083 5.404 4.320 0.000 0.000 0.292 381 A C -0.064 177.318 177.584 -0.336 0.000 1.112 381 A CA -0.073 51.814 52.037 -0.249 0.000 0.707 381 A CB 2.265 21.181 19.000 -0.141 0.000 1.302 381 A HN 1.482 nan 8.150 nan 0.000 0.409 382 G N -0.340 108.006 108.800 -0.757 0.000 2.341 382 G HA2 0.536 4.496 3.960 0.000 0.000 0.299 382 G HA3 0.536 4.496 3.960 0.000 0.000 0.299 382 G C -1.613 173.221 174.900 -0.110 0.000 1.274 382 G CA -0.712 44.258 45.100 -0.217 0.000 0.853 382 G HN 0.752 nan 8.290 nan 0.000 0.493 383 R N -0.649 119.840 120.500 -0.020 0.000 2.670 383 R HA 0.660 5.001 4.340 0.000 0.000 0.289 383 R C -1.181 175.085 176.300 -0.056 0.000 0.965 383 R CA -0.581 55.396 56.100 -0.205 0.000 0.899 383 R CB 2.188 32.201 30.300 -0.478 0.000 1.173 383 R HN 0.350 nan 8.270 nan 0.000 0.456 384 V N 5.422 125.311 119.914 -0.042 0.000 2.350 384 V HA 0.327 4.447 4.120 0.000 0.000 0.276 384 V C 0.110 176.164 176.094 -0.065 0.000 1.028 384 V CA -0.514 61.770 62.300 -0.025 0.000 0.860 384 V CB 1.131 32.972 31.823 0.030 0.000 0.990 384 V HN 0.576 nan 8.190 nan 0.000 0.453 385 V N 1.743 121.621 119.914 -0.061 0.000 3.046 385 V HA 0.849 4.969 4.120 0.000 0.000 0.316 385 V C -0.501 175.590 176.094 -0.005 0.000 1.104 385 V CA -0.821 61.454 62.300 -0.040 0.000 1.006 385 V CB 2.226 34.017 31.823 -0.055 0.000 1.058 385 V HN 0.771 nan 8.190 nan 0.000 0.440 386 D N 0.752 121.169 120.400 0.028 0.000 2.529 386 D HA 0.265 4.905 4.640 0.000 0.000 0.273 386 D C 0.649 176.945 176.300 -0.006 0.000 1.197 386 D CA -0.383 53.646 54.000 0.048 0.000 1.070 386 D CB 1.232 42.110 40.800 0.129 0.000 1.134 386 D HN 0.616 nan 8.370 nan 0.000 0.590 387 Q N -1.417 118.332 119.800 -0.084 0.000 2.436 387 Q HA -0.072 4.268 4.340 0.000 0.000 0.209 387 Q C 0.630 176.466 176.000 -0.275 0.000 0.965 387 Q CA 0.780 56.452 55.803 -0.218 0.000 0.910 387 Q CB -0.170 28.367 28.738 -0.335 0.000 0.980 387 Q HN 0.501 nan 8.270 nan 0.000 0.491 388 Y N -0.953 119.334 120.300 -0.021 0.000 2.490 388 Y HA 0.167 4.717 4.550 0.000 0.000 0.281 388 Y C 1.585 177.471 175.900 -0.024 0.000 1.174 388 Y CA 0.530 58.616 58.100 -0.024 0.000 1.295 388 Y CB 0.448 38.894 38.460 -0.024 0.000 1.062 388 Y HN 0.170 nan 8.280 nan 0.000 0.522 389 G N 0.497 109.339 108.800 0.070 0.000 2.157 389 G HA2 -0.343 3.617 3.960 0.000 0.000 0.248 389 G HA3 -0.343 3.617 3.960 0.000 0.000 0.248 389 G C 0.323 175.243 174.900 0.034 0.000 0.979 389 G CA 0.140 45.261 45.100 0.035 0.000 0.650 389 G HN 0.357 nan 8.290 nan 0.000 0.529 390 K N 1.490 121.928 120.400 0.063 0.000 2.297 390 K HA 0.509 4.829 4.320 0.000 0.000 0.286 390 K C -2.064 174.543 176.600 0.012 0.000 1.053 390 K CA -1.883 54.428 56.287 0.040 0.000 0.940 390 K CB 0.897 33.433 32.500 0.059 0.000 1.019 390 K HN 0.032 nan 8.250 nan 0.000 0.475 391 P HA -0.084 nan 4.420 nan 0.000 0.267 391 P C -1.090 176.202 177.300 -0.013 0.000 1.200 391 P CA -0.254 62.817 63.100 -0.048 0.000 0.772 391 P CB 0.581 32.245 31.700 -0.059 0.000 0.855 392 V N 4.731 124.635 119.914 -0.017 0.000 2.257 392 V HA 0.283 4.403 4.120 0.000 0.000 0.269 392 V C -1.958 174.146 176.094 0.018 0.000 1.040 392 V CA -1.681 60.631 62.300 0.021 0.000 0.813 392 V CB 0.915 32.764 31.823 0.043 0.000 1.065 392 V HN 0.565 nan 8.190 nan 0.000 0.457 393 P HA 0.334 nan 4.420 nan 0.000 0.282 393 P C -0.115 177.205 177.300 0.033 0.000 1.259 393 P CA -0.530 62.582 63.100 0.021 0.000 0.826 393 P CB 0.468 32.178 31.700 0.017 0.000 1.064 394 N N -2.650 116.067 118.700 0.029 0.000 2.727 394 N HA -0.151 4.589 4.740 0.000 0.000 0.249 394 N C -0.365 175.194 175.510 0.082 0.000 1.048 394 N CA 0.751 53.822 53.050 0.035 0.000 0.714 394 N CB -1.667 36.829 38.487 0.015 0.000 0.959 394 N HN 0.437 nan 8.380 nan 0.000 0.544 395 T N 0.268 114.878 114.554 0.094 0.000 2.895 395 T HA 0.537 4.888 4.350 0.000 0.000 0.283 395 T C -0.476 174.323 174.700 0.165 0.000 1.014 395 T CA -0.714 61.474 62.100 0.147 0.000 1.037 395 T CB 1.140 70.077 68.868 0.115 0.000 1.006 395 T HN 0.201 nan 8.240 nan 0.000 0.468 396 L N 5.523 126.888 121.223 0.236 0.000 2.313 396 L HA 0.549 4.890 4.340 0.000 0.000 0.282 396 L C -0.955 175.981 176.870 0.110 0.000 1.092 396 L CA 0.076 55.014 54.840 0.163 0.000 0.831 396 L CB 0.547 42.608 42.059 0.003 0.000 1.159 396 L HN 0.363 nan 8.230 nan 0.000 0.442 397 V N 5.469 125.451 119.914 0.113 0.000 2.378 397 V HA 0.495 4.615 4.120 0.000 0.000 0.288 397 V C -0.193 176.016 176.094 0.192 0.000 1.016 397 V CA -0.693 61.681 62.300 0.123 0.000 0.840 397 V CB 1.370 33.211 31.823 0.031 0.000 0.994 397 V HN 0.781 nan 8.190 nan 0.000 0.431 398 E N 4.776 125.029 120.200 0.088 0.000 2.244 398 E HA 0.854 5.204 4.350 0.000 0.000 0.266 398 E C -0.780 175.700 176.600 -0.201 0.000 0.914 398 E CA -0.915 55.513 56.400 0.047 0.000 0.794 398 E CB 2.500 32.267 29.700 0.110 0.000 1.210 398 E HN 0.729 nan 8.360 nan 0.000 0.414 399 M N 0.132 119.541 119.600 -0.318 0.000 2.470 399 M HA 0.725 5.205 4.480 0.000 0.000 0.285 399 M C -1.994 174.265 176.300 -0.069 0.000 1.213 399 M CA -0.655 54.294 55.300 -0.585 0.000 0.901 399 M CB 1.264 33.032 32.600 -1.387 0.000 1.718 399 M HN 0.598 nan 8.290 nan 0.000 0.469 400 W N 0.736 121.891 121.300 -0.241 0.000 3.137 400 W HA 0.854 5.514 4.660 0.000 0.000 0.324 400 W C -1.981 174.561 176.519 0.038 0.000 1.253 400 W CA -0.515 56.766 57.345 -0.108 0.000 1.183 400 W CB 0.946 30.363 29.460 -0.071 0.000 1.424 400 W HN 1.159 nan 8.180 nan 0.000 0.566 401 Q N 1.437 121.346 119.800 0.181 0.000 2.633 401 Q HA 0.725 5.065 4.340 0.000 0.000 0.289 401 Q C -1.122 174.761 176.000 -0.196 0.000 0.940 401 Q CA -1.185 54.601 55.803 -0.028 0.000 0.785 401 Q CB 1.503 30.189 28.738 -0.085 0.000 1.467 401 Q HN 0.942 nan 8.270 nan 0.000 0.401 402 A N 1.438 123.815 122.820 -0.738 0.000 2.327 402 A HA 0.431 4.752 4.320 0.000 0.000 0.255 402 A C 0.044 177.465 177.584 -0.272 0.000 1.099 402 A CA 0.184 51.759 52.037 -0.771 0.000 0.801 402 A CB -0.151 18.280 19.000 -0.947 0.000 1.062 402 A HN 0.853 nan 8.150 nan 0.000 0.496 403 N N -0.476 118.087 118.700 -0.227 0.000 2.381 403 N HA 0.371 5.111 4.740 0.000 0.000 0.289 403 N C 0.882 176.163 175.510 -0.381 0.000 1.288 403 N CA 0.298 53.076 53.050 -0.453 0.000 0.960 403 N CB -0.058 38.284 38.487 -0.242 0.000 1.116 403 N HN 0.597 nan 8.380 nan 0.000 0.557 404 A N -1.656 120.937 122.820 -0.379 0.000 2.067 404 A HA 0.115 4.435 4.320 0.000 0.000 0.219 404 A C 1.743 179.254 177.584 -0.122 0.000 1.158 404 A CA 1.431 53.318 52.037 -0.251 0.000 0.661 404 A CB -1.315 17.552 19.000 -0.221 0.000 0.801 404 A HN 0.808 nan 8.150 nan 0.000 0.452 405 G N -2.255 106.506 108.800 -0.066 0.000 3.088 405 G HA2 0.391 4.352 3.960 0.000 0.000 0.217 405 G HA3 0.391 4.352 3.960 0.000 0.000 0.217 405 G C 1.026 176.048 174.900 0.204 0.000 1.159 405 G CA 0.425 45.555 45.100 0.049 0.000 0.760 405 G HN 1.546 nan 8.290 nan 0.000 0.550 406 G N -0.285 108.590 108.800 0.125 0.000 2.132 406 G HA2 -0.250 3.710 3.960 0.000 0.000 0.234 406 G HA3 -0.250 3.710 3.960 0.000 0.000 0.234 406 G C 0.311 175.436 174.900 0.375 0.000 0.989 406 G CA 0.238 45.474 45.100 0.228 0.000 0.676 406 G HN 0.712 nan 8.290 nan 0.000 0.522 407 R N -0.074 120.564 120.500 0.230 0.000 2.265 407 R HA 0.664 5.004 4.340 0.000 0.000 0.319 407 R C -0.520 175.834 176.300 0.090 0.000 1.006 407 R CA -0.833 55.432 56.100 0.275 0.000 0.880 407 R CB 0.212 30.625 30.300 0.188 0.000 1.077 407 R HN 0.154 nan 8.270 nan 0.000 0.454 408 Y N 2.586 122.987 120.300 0.169 0.000 2.308 408 Y HA 0.321 4.871 4.550 0.000 0.000 0.329 408 Y C 0.782 176.752 175.900 0.116 0.000 1.111 408 Y CA -0.338 57.827 58.100 0.107 0.000 1.179 408 Y CB 1.290 39.777 38.460 0.044 0.000 1.201 408 Y HN 0.415 nan 8.280 nan 0.000 0.483 409 R N 4.396 125.026 120.500 0.218 0.000 2.891 409 R HA 0.129 4.470 4.340 0.000 0.000 0.248 409 R C -1.365 175.025 176.300 0.149 0.000 1.439 409 R CA 0.128 56.290 56.100 0.104 0.000 1.288 409 R CB -0.503 29.750 30.300 -0.078 0.000 1.212 409 R HN 0.705 nan 8.270 nan 0.000 0.605 410 H N 2.052 121.166 119.070 0.075 0.000 3.087 410 H HA 0.101 4.658 4.556 0.001 0.000 0.348 410 H C -0.234 175.121 175.328 0.046 0.000 1.092 410 H CA -0.558 55.512 56.048 0.036 0.000 1.285 410 H CB 1.534 31.307 29.762 0.018 0.000 1.875 410 H HN 0.340 nan 8.280 nan 0.000 0.512 411 K N 2.186 122.590 120.400 0.006 0.000 2.218 411 K HA -0.124 4.197 4.320 0.000 0.000 0.205 411 K C 1.153 177.853 176.600 0.165 0.000 1.046 411 K CA 1.842 58.164 56.287 0.059 0.000 0.933 411 K CB 0.131 32.608 32.500 -0.037 0.000 0.728 411 K HN 0.519 nan 8.250 nan 0.000 0.454 412 N N 0.340 119.251 118.700 0.351 0.000 2.467 412 N HA -0.079 4.661 4.740 0.000 0.000 0.184 412 N C -0.304 175.303 175.510 0.161 0.000 1.106 412 N CA 0.028 53.216 53.050 0.230 0.000 0.892 412 N CB 0.265 38.868 38.487 0.194 0.000 0.969 412 N HN 0.077 nan 8.380 nan 0.000 0.454 413 D N 0.653 121.175 120.400 0.202 0.000 2.396 413 D HA 0.161 4.801 4.640 0.000 0.000 0.225 413 D C 0.233 176.664 176.300 0.219 0.000 1.121 413 D CA -0.262 53.873 54.000 0.225 0.000 0.853 413 D CB 0.505 41.485 40.800 0.300 0.000 1.043 413 D HN -0.077 nan 8.370 nan 0.000 0.500 414 R N 3.212 123.828 120.500 0.193 0.000 2.468 414 R HA 0.013 4.354 4.340 0.000 0.000 0.280 414 R C -0.021 176.386 176.300 0.178 0.000 0.963 414 R CA -0.634 55.558 56.100 0.153 0.000 1.083 414 R CB -0.125 30.239 30.300 0.106 0.000 1.200 414 R HN 0.461 nan 8.270 nan 0.000 0.541 415 Y N 2.423 122.773 120.300 0.084 0.000 2.987 415 Y HA -0.204 4.347 4.550 0.001 0.000 0.339 415 Y C 1.372 177.306 175.900 0.056 0.000 1.272 415 Y CA -0.178 57.948 58.100 0.045 0.000 1.562 415 Y CB 0.706 39.192 38.460 0.042 0.000 1.253 415 Y HN 0.020 nan 8.280 nan 0.000 0.604 416 L N 3.330 124.350 121.223 -0.339 0.000 2.376 416 L HA 0.308 4.649 4.340 0.000 0.000 0.219 416 L C 1.219 177.826 176.870 -0.438 0.000 1.133 416 L CA 0.792 55.451 54.840 -0.301 0.000 0.816 416 L CB -1.881 40.089 42.059 -0.148 0.000 0.933 416 L HN 0.609 nan 8.230 nan 0.000 0.449 417 A N 2.100 124.384 122.820 -0.892 0.000 2.511 417 A HA 0.450 4.770 4.320 0.000 0.000 0.242 417 A C -2.066 175.395 177.584 -0.205 0.000 1.069 417 A CA -0.729 51.018 52.037 -0.483 0.000 0.763 417 A CB -0.860 17.875 19.000 -0.442 0.000 1.001 417 A HN 0.292 nan 8.150 nan 0.000 0.498 418 P HA 0.291 nan 4.420 nan 0.000 0.277 418 P C -0.303 176.997 177.300 0.000 0.000 1.240 418 P CA -0.310 62.768 63.100 -0.038 0.000 0.798 418 P CB 0.559 32.244 31.700 -0.025 0.000 0.979 419 L N 1.398 122.640 121.223 0.031 0.000 2.483 419 L HA 0.103 4.443 4.340 0.000 0.000 0.275 419 L C 1.079 177.985 176.870 0.059 0.000 1.220 419 L CA 0.478 55.353 54.840 0.057 0.000 0.833 419 L CB -0.088 42.015 42.059 0.073 0.000 1.102 419 L HN 0.388 nan 8.230 nan 0.000 0.490 420 D N 3.058 123.510 120.400 0.086 0.000 2.349 420 D HA 0.209 4.849 4.640 0.000 0.000 0.232 420 D C -1.749 174.659 176.300 0.181 0.000 1.071 420 D CA -2.035 52.029 54.000 0.107 0.000 0.832 420 D CB 1.835 42.690 40.800 0.093 0.000 1.086 420 D HN 0.183 nan 8.370 nan 0.000 0.504 421 P HA -0.013 nan 4.420 nan 0.000 0.234 421 P C 0.220 177.707 177.300 0.313 0.000 1.167 421 P CA 0.469 63.704 63.100 0.225 0.000 0.763 421 P CB 0.514 32.292 31.700 0.129 0.000 0.835 422 N N -1.117 117.759 118.700 0.294 0.000 2.234 422 N HA 0.120 4.860 4.740 0.000 0.000 0.227 422 N C -0.780 174.988 175.510 0.430 0.000 1.151 422 N CA -0.117 53.123 53.050 0.316 0.000 0.865 422 N CB 0.366 38.956 38.487 0.172 0.000 1.066 422 N HN 0.134 nan 8.380 nan 0.000 0.515 423 F N -0.022 120.061 119.950 0.222 0.000 2.539 423 F HA 0.514 5.041 4.527 -0.000 0.000 0.328 423 F C 1.107 176.661 175.800 -0.411 0.000 1.148 423 F CA -0.872 57.129 58.000 0.003 0.000 0.940 423 F CB 1.449 40.423 39.000 -0.044 0.000 1.194 423 F HN -0.073 nan 8.300 nan 0.000 0.438 424 G N 1.993 110.131 108.800 -1.104 0.000 2.497 424 G HA2 0.340 4.301 3.960 0.000 0.000 0.210 424 G HA3 0.340 4.301 3.960 0.000 0.000 0.210 424 G C 1.082 175.466 174.900 -0.860 0.000 1.177 424 G CA 0.398 44.725 45.100 -1.288 0.000 0.822 424 G HN 1.650 nan 8.290 nan 0.000 0.550 425 G N -1.517 106.612 108.800 -1.119 0.000 2.134 425 G HA2 0.020 3.980 3.960 0.000 0.000 0.209 425 G HA3 0.020 3.980 3.960 0.000 0.000 0.209 425 G C -0.043 174.728 174.900 -0.215 0.000 0.993 425 G CA 0.343 45.065 45.100 -0.629 0.000 0.669 425 G HN 1.443 nan 8.290 nan 0.000 0.519 426 V N -0.083 119.698 119.914 -0.222 0.000 2.604 426 V HA 0.987 5.107 4.120 0.000 0.000 0.305 426 V C 0.323 176.368 176.094 -0.082 0.000 1.043 426 V CA 0.628 62.879 62.300 -0.082 0.000 0.888 426 V CB 1.892 33.682 31.823 -0.055 0.000 0.995 426 V HN 1.390 nan 8.190 nan 0.000 0.429 427 G N 5.632 114.373 108.800 -0.098 0.000 2.672 427 G HA2 0.866 4.826 3.960 0.000 0.000 0.292 427 G HA3 0.866 4.826 3.960 0.000 0.000 0.292 427 G C -1.348 173.601 174.900 0.082 0.000 1.375 427 G CA -0.976 44.115 45.100 -0.015 0.000 0.890 427 G HN 1.170 nan 8.290 nan 0.000 0.476 428 R N -1.915 118.831 120.500 0.411 0.000 2.692 428 R HA 0.761 5.102 4.340 0.000 0.000 0.269 428 R C -1.789 174.825 176.300 0.522 0.000 1.030 428 R CA -0.862 55.535 56.100 0.495 0.000 0.882 428 R CB 1.456 31.967 30.300 0.353 0.000 1.250 428 R HN 0.965 nan 8.270 nan 0.000 0.465 429 C N 2.449 121.919 119.300 0.283 0.000 3.006 429 C HA 0.477 4.937 4.460 0.000 0.000 0.359 429 C C -1.023 173.844 174.990 -0.205 0.000 1.103 429 C CA -0.686 58.247 59.018 -0.141 0.000 1.286 429 C CB 1.628 29.126 27.740 -0.403 0.000 1.694 429 C HN 0.864 nan 8.230 nan 0.000 0.511 430 L N 5.330 126.260 121.223 -0.489 0.000 2.305 430 L HA 0.424 4.765 4.340 0.000 0.000 0.281 430 L C 1.149 177.942 176.870 -0.128 0.000 1.085 430 L CA 0.194 54.888 54.840 -0.245 0.000 0.813 430 L CB 2.116 43.980 42.059 -0.326 0.000 1.157 430 L HN 1.010 nan 8.230 nan 0.000 0.436 431 T N -0.591 113.958 114.554 -0.008 0.000 2.903 431 T HA 0.082 4.432 4.350 0.000 0.000 0.314 431 T C 0.017 174.720 174.700 0.004 0.000 1.078 431 T CA -0.966 61.155 62.100 0.034 0.000 1.114 431 T CB 0.795 69.705 68.868 0.070 0.000 0.987 431 T HN 0.616 nan 8.240 nan 0.000 0.548 432 D N 0.613 121.031 120.400 0.031 0.000 2.447 432 D HA 0.140 4.780 4.640 0.000 0.000 0.265 432 D C 1.584 177.907 176.300 0.038 0.000 1.250 432 D CA -0.205 53.811 54.000 0.027 0.000 1.046 432 D CB 0.030 40.858 40.800 0.046 0.000 1.095 432 D HN 0.548 nan 8.370 nan 0.000 0.555 433 S N -1.507 114.215 115.700 0.037 0.000 2.500 433 S HA -0.155 4.316 4.470 0.000 0.000 0.239 433 S C 0.590 175.218 174.600 0.046 0.000 0.989 433 S CA 0.812 59.033 58.200 0.034 0.000 0.951 433 S CB -0.305 62.912 63.200 0.028 0.000 0.759 433 S HN 0.477 nan 8.310 nan 0.000 0.523 434 D N 0.532 120.983 120.400 0.085 0.000 2.395 434 D HA 0.306 4.947 4.640 0.000 0.000 0.213 434 D C 1.345 177.601 176.300 -0.074 0.000 1.110 434 D CA 0.613 54.667 54.000 0.089 0.000 0.835 434 D CB 0.444 41.406 40.800 0.271 0.000 0.965 434 D HN 0.555 nan 8.370 nan 0.000 0.505 435 G N 0.656 109.413 108.800 -0.072 0.000 2.176 435 G HA2 -0.291 3.669 3.960 0.000 0.000 0.253 435 G HA3 -0.291 3.669 3.960 0.000 0.000 0.253 435 G C -0.045 174.728 174.900 -0.212 0.000 0.979 435 G CA -0.254 44.751 45.100 -0.159 0.000 0.641 435 G HN 0.281 nan 8.290 nan 0.000 0.530 436 Y N 0.301 120.617 120.300 0.026 0.000 2.299 436 Y HA 0.587 5.138 4.550 0.000 0.000 0.326 436 Y C 0.663 176.575 175.900 0.020 0.000 1.164 436 Y CA -0.228 57.867 58.100 -0.009 0.000 1.234 436 Y CB 0.663 39.083 38.460 -0.067 0.000 1.219 436 Y HN 0.437 nan 8.280 nan 0.000 0.497 437 Y N -0.873 119.483 120.300 0.093 0.000 2.605 437 Y HA 0.856 5.406 4.550 0.000 0.000 0.343 437 Y C -0.957 174.901 175.900 -0.070 0.000 1.036 437 Y CA -1.491 56.569 58.100 -0.067 0.000 1.065 437 Y CB 1.717 40.118 38.460 -0.098 0.000 1.288 437 Y HN 0.488 nan 8.280 nan 0.000 0.481 438 S N 1.164 116.736 115.700 -0.214 0.000 2.537 438 S HA 0.803 5.274 4.470 0.000 0.000 0.270 438 S C -1.856 172.633 174.600 -0.185 0.000 1.142 438 S CA -0.722 57.375 58.200 -0.172 0.000 0.870 438 S CB 1.437 64.597 63.200 -0.066 0.000 1.112 438 S HN 0.590 nan 8.310 nan 0.000 0.466 439 F N 0.542 120.691 119.950 0.333 0.000 2.577 439 F HA 0.720 5.247 4.527 0.000 0.000 0.318 439 F C 0.335 176.250 175.800 0.192 0.000 1.065 439 F CA -0.808 57.359 58.000 0.279 0.000 0.929 439 F CB 2.192 41.351 39.000 0.265 0.000 1.237 439 F HN 0.730 nan 8.300 nan 0.000 0.468 440 R N 0.917 121.606 120.500 0.316 0.000 2.534 440 R HA 0.727 5.067 4.340 0.000 0.000 0.301 440 R C -0.943 175.475 176.300 0.197 0.000 0.961 440 R CA -0.105 56.117 56.100 0.202 0.000 0.871 440 R CB 1.888 32.246 30.300 0.096 0.000 1.170 440 R HN 0.871 nan 8.270 nan 0.000 0.446 441 T N 2.942 117.615 114.554 0.199 0.000 2.645 441 T HA 0.451 4.801 4.350 0.000 0.000 0.300 441 T C -1.543 173.250 174.700 0.156 0.000 1.210 441 T CA -0.602 61.628 62.100 0.218 0.000 1.034 441 T CB 0.934 69.937 68.868 0.226 0.000 1.537 441 T HN 0.294 nan 8.240 nan 0.000 0.492 442 I N 2.517 123.154 120.570 0.111 0.000 2.412 442 I HA 0.434 4.604 4.170 0.000 0.000 0.296 442 I C 0.348 176.379 176.117 -0.143 0.000 0.987 442 I CA -0.833 60.411 61.300 -0.093 0.000 1.180 442 I CB 1.479 39.272 38.000 -0.346 0.000 1.340 442 I HN 0.690 nan 8.210 nan 0.000 0.455 443 K N 8.307 128.600 120.400 -0.179 0.000 2.412 443 K HA 0.190 4.510 4.320 0.000 0.000 0.284 443 K C -2.260 174.136 176.600 -0.340 0.000 1.046 443 K CA -0.885 55.212 56.287 -0.316 0.000 0.999 443 K CB 0.476 32.704 32.500 -0.454 0.000 0.941 443 K HN 0.292 nan 8.250 nan 0.000 0.474 444 P HA 0.091 nan 4.420 nan 0.000 0.274 444 P C -0.292 176.867 177.300 -0.235 0.000 1.237 444 P CA -0.389 62.545 63.100 -0.276 0.000 0.793 444 P CB 0.996 32.544 31.700 -0.252 0.000 0.977 445 G N 1.574 110.279 108.800 -0.159 0.000 2.451 445 G HA2 0.491 4.451 3.960 0.000 0.000 0.303 445 G HA3 0.491 4.451 3.960 0.000 0.000 0.303 445 G C -2.638 172.299 174.900 0.062 0.000 1.166 445 G CA -1.521 43.551 45.100 -0.047 0.000 0.884 445 G HN 0.306 nan 8.290 nan 0.000 0.514 446 P HA 0.121 nan 4.420 nan 0.000 0.270 446 P C -0.814 176.728 177.300 0.404 0.000 1.227 446 P CA 0.283 63.558 63.100 0.291 0.000 0.788 446 P CB 0.472 32.335 31.700 0.271 0.000 0.926 447 H N 0.822 120.078 119.070 0.310 0.000 2.924 447 H HA 0.404 4.960 4.556 0.000 0.000 0.333 447 H C -2.722 172.529 175.328 -0.128 0.000 0.979 447 H CA -2.212 53.872 56.048 0.061 0.000 1.326 447 H CB 1.109 30.970 29.762 0.164 0.000 1.600 447 H HN 0.192 nan 8.280 nan 0.000 0.520 448 P HA 0.142 nan 4.420 nan 0.000 0.274 448 P C -0.872 176.036 177.300 -0.653 0.000 1.231 448 P CA -0.209 62.080 63.100 -1.353 0.000 0.790 448 P CB 0.962 31.455 31.700 -2.012 0.000 0.951 449 W N 1.119 122.063 121.300 -0.594 0.000 3.137 449 W HA 0.430 5.090 4.660 0.000 0.000 0.324 449 W C -1.032 175.366 176.519 -0.202 0.000 1.253 449 W CA -1.256 55.919 57.345 -0.283 0.000 1.183 449 W CB 0.543 29.969 29.460 -0.057 0.000 1.424 449 W HN 0.205 nan 8.180 nan 0.000 0.566 450 R N 2.597 123.035 120.500 -0.103 0.000 4.138 450 R HA 0.084 4.424 4.340 0.000 0.000 0.206 450 R C 0.198 176.297 176.300 -0.334 0.000 1.667 450 R CA 0.034 56.007 56.100 -0.212 0.000 1.481 450 R CB -0.189 30.063 30.300 -0.081 0.000 1.388 450 R HN 0.445 nan 8.270 nan 0.000 0.776 451 N N 0.345 118.605 118.700 -0.732 0.000 2.205 451 N HA 0.107 4.847 4.740 0.000 0.000 0.214 451 N C 0.738 175.976 175.510 -0.455 0.000 1.196 451 N CA 0.392 52.989 53.050 -0.755 0.000 1.092 451 N CB -0.081 37.425 38.487 -1.636 0.000 1.422 451 N HN 0.297 nan 8.380 nan 0.000 0.483 452 G N -0.365 108.167 108.800 -0.447 0.000 2.684 452 G HA2 0.199 4.159 3.960 0.000 0.000 0.255 452 G HA3 0.199 4.159 3.960 0.000 0.000 0.255 452 G C -1.756 173.002 174.900 -0.235 0.000 1.219 452 G CA -0.609 44.337 45.100 -0.257 0.000 0.901 452 G HN 0.384 nan 8.290 nan 0.000 0.548 453 P HA 0.004 nan 4.420 nan 0.000 0.230 453 P C 0.419 177.662 177.300 -0.095 0.000 1.158 453 P CA 1.009 64.042 63.100 -0.112 0.000 0.769 453 P CB 0.367 32.029 31.700 -0.063 0.000 0.807 454 N N -0.187 118.467 118.700 -0.076 0.000 2.673 454 N HA 0.079 4.819 4.740 0.000 0.000 0.265 454 N C -1.559 173.990 175.510 0.065 0.000 1.709 454 N CA -0.213 52.854 53.050 0.028 0.000 0.792 454 N CB -0.144 38.419 38.487 0.127 0.000 1.286 454 N HN -0.296 nan 8.380 nan 0.000 0.506 455 D N 0.428 120.722 120.400 -0.177 0.000 2.168 455 D HA 0.381 5.021 4.640 0.000 0.000 0.246 455 D C -0.714 175.535 176.300 -0.084 0.000 1.050 455 D CA 0.227 54.145 54.000 -0.136 0.000 0.857 455 D CB 0.740 41.221 40.800 -0.532 0.000 1.169 455 D HN 0.253 nan 8.370 nan 0.000 0.453 456 W N 2.085 123.507 121.300 0.203 0.000 2.781 456 W HA 0.315 4.974 4.660 -0.000 0.000 0.333 456 W C 0.161 176.857 176.519 0.296 0.000 1.047 456 W CA -0.916 56.581 57.345 0.254 0.000 1.236 456 W CB 1.084 30.604 29.460 0.100 0.000 1.394 456 W HN -0.099 nan 8.180 nan 0.000 0.466 457 R N 3.141 123.891 120.500 0.416 0.000 2.537 457 R HA 0.176 4.516 4.340 0.000 0.000 0.280 457 R C -2.177 174.291 176.300 0.280 0.000 1.058 457 R CA -2.034 54.162 56.100 0.160 0.000 1.057 457 R CB -0.419 29.877 30.300 -0.006 0.000 0.973 457 R HN 0.130 nan 8.270 nan 0.000 0.438 458 P HA -0.036 nan 4.420 nan 0.000 0.269 458 P C -0.515 177.030 177.300 0.408 0.000 1.217 458 P CA -0.179 63.064 63.100 0.238 0.000 0.783 458 P CB 0.361 32.144 31.700 0.139 0.000 0.898 459 A N 2.621 125.618 122.820 0.296 0.000 2.591 459 A HA 0.171 4.491 4.320 0.000 0.000 0.244 459 A C 0.540 178.371 177.584 0.412 0.000 1.031 459 A CA 0.720 52.901 52.037 0.240 0.000 0.767 459 A CB -0.977 18.056 19.000 0.055 0.000 0.942 459 A HN 0.789 nan 8.150 nan 0.000 0.514 460 H N -0.095 119.035 119.070 0.099 0.000 3.064 460 H HA 0.650 5.206 4.556 0.001 0.000 0.352 460 H C -1.786 173.380 175.328 -0.271 0.000 1.260 460 H CA -1.239 54.688 56.048 -0.203 0.000 1.160 460 H CB 0.820 30.328 29.762 -0.423 0.000 1.879 460 H HN 0.447 nan 8.280 nan 0.000 0.544 461 I N 2.601 122.911 120.570 -0.433 0.000 2.433 461 I HA 0.201 4.371 4.170 0.000 0.000 0.292 461 I C 0.058 175.894 176.117 -0.467 0.000 1.001 461 I CA -0.716 60.361 61.300 -0.371 0.000 1.119 461 I CB 1.698 39.603 38.000 -0.159 0.000 1.289 461 I HN 0.444 nan 8.210 nan 0.000 0.438 462 H N 5.486 124.185 119.070 -0.617 0.000 2.582 462 H HA 0.364 4.920 4.556 0.000 0.000 0.345 462 H C -1.145 173.688 175.328 -0.826 0.000 1.104 462 H CA 0.251 55.744 56.048 -0.924 0.000 1.390 462 H CB 1.321 29.886 29.762 -1.994 0.000 1.461 462 H HN 0.291 nan 8.280 nan 0.000 0.551 463 F N -0.044 119.574 119.950 -0.553 0.000 2.563 463 F HA 0.447 4.975 4.527 0.001 0.000 0.316 463 F C 0.550 176.300 175.800 -0.084 0.000 1.076 463 F CA -0.655 57.189 58.000 -0.260 0.000 0.921 463 F CB 2.417 41.373 39.000 -0.074 0.000 1.209 463 F HN 0.552 nan 8.300 nan 0.000 0.462 464 G N 3.098 112.018 108.800 0.200 0.000 2.666 464 G HA2 0.693 4.653 3.960 0.000 0.000 0.303 464 G HA3 0.693 4.653 3.960 0.000 0.000 0.303 464 G C -1.823 173.189 174.900 0.187 0.000 1.412 464 G CA -0.500 44.745 45.100 0.242 0.000 0.979 464 G HN 0.411 nan 8.290 nan 0.000 0.507 465 I N 1.731 122.400 120.570 0.166 0.000 2.466 465 I HA 0.246 4.416 4.170 0.000 0.000 0.289 465 I C 1.255 177.445 176.117 0.121 0.000 1.026 465 I CA -0.617 60.764 61.300 0.136 0.000 1.078 465 I CB 2.262 40.336 38.000 0.123 0.000 1.249 465 I HN 0.556 nan 8.210 nan 0.000 0.429 466 S N 3.823 119.607 115.700 0.141 0.000 2.362 466 S HA 0.300 4.771 4.470 0.000 0.000 0.221 466 S C 1.243 175.914 174.600 0.118 0.000 1.032 466 S CA 0.389 58.692 58.200 0.172 0.000 0.973 466 S CB -0.666 62.739 63.200 0.342 0.000 0.849 466 S HN 1.291 nan 8.310 nan 0.000 0.465 467 G N 2.395 111.265 108.800 0.117 0.000 2.749 467 G HA2 -0.189 3.771 3.960 0.000 0.000 0.242 467 G HA3 -0.189 3.771 3.960 0.000 0.000 0.242 467 G C -1.852 173.094 174.900 0.077 0.000 1.364 467 G CA -0.137 45.015 45.100 0.086 0.000 0.888 467 G HN 0.388 nan 8.290 nan 0.000 0.566 468 P HA 0.137 nan 4.420 nan 0.000 0.233 468 P C 0.723 178.045 177.300 0.037 0.000 1.167 468 P CA 1.754 64.912 63.100 0.097 0.000 0.770 468 P CB 0.074 31.902 31.700 0.214 0.000 0.837 469 S N -1.221 114.425 115.700 -0.090 0.000 2.625 469 S HA 0.351 4.821 4.470 0.000 0.000 0.271 469 S C 0.930 175.432 174.600 -0.163 0.000 1.161 469 S CA -0.771 57.333 58.200 -0.160 0.000 0.820 469 S CB 0.466 63.460 63.200 -0.343 0.000 1.137 469 S HN -0.018 nan 8.310 nan 0.000 0.470 470 I N -0.998 119.504 120.570 -0.114 0.000 2.567 470 I HA 0.115 4.285 4.170 0.000 0.000 0.257 470 I C 2.059 178.097 176.117 -0.133 0.000 1.184 470 I CA 1.439 62.690 61.300 -0.081 0.000 1.451 470 I CB -0.627 37.350 38.000 -0.038 0.000 1.089 470 I HN 0.678 nan 8.210 nan 0.000 0.441 471 A N 1.672 124.342 122.820 -0.250 0.000 2.014 471 A HA -0.110 4.211 4.320 0.000 0.000 0.218 471 A C 2.373 179.787 177.584 -0.283 0.000 1.163 471 A CA 1.934 53.803 52.037 -0.279 0.000 0.652 471 A CB -1.031 17.753 19.000 -0.359 0.000 0.808 471 A HN 0.661 nan 8.150 nan 0.000 0.449 472 T N -3.493 110.859 114.554 -0.336 0.000 3.044 472 T HA 0.149 4.499 4.350 0.000 0.000 0.250 472 T C 0.904 175.570 174.700 -0.056 0.000 1.081 472 T CA -0.050 61.936 62.100 -0.189 0.000 1.040 472 T CB -0.138 68.621 68.868 -0.182 0.000 0.962 472 T HN 0.180 nan 8.240 nan 0.000 0.506 473 K N 1.592 121.965 120.400 -0.046 0.000 2.484 473 K HA 0.210 4.530 4.320 0.000 0.000 0.280 473 K C -0.960 175.662 176.600 0.036 0.000 1.013 473 K CA -0.134 56.165 56.287 0.021 0.000 1.029 473 K CB 0.226 32.744 32.500 0.030 0.000 0.902 473 K HN 0.379 nan 8.250 nan 0.000 0.481 474 L N 5.599 126.867 121.223 0.075 0.000 2.445 474 L HA 0.516 4.856 4.340 0.000 0.000 0.262 474 L C -1.183 175.764 176.870 0.128 0.000 0.974 474 L CA -0.470 54.427 54.840 0.094 0.000 0.822 474 L CB 1.723 43.849 42.059 0.113 0.000 1.339 474 L HN 0.614 nan 8.230 nan 0.000 0.409 475 I N 3.263 123.912 120.570 0.132 0.000 2.474 475 I HA 0.642 4.812 4.170 0.000 0.000 0.294 475 I C -0.185 176.012 176.117 0.134 0.000 1.005 475 I CA -0.181 61.217 61.300 0.163 0.000 1.113 475 I CB 2.204 40.327 38.000 0.206 0.000 1.289 475 I HN 0.690 nan 8.210 nan 0.000 0.436 476 T N 4.276 118.895 114.554 0.108 0.000 2.645 476 T HA 0.472 4.823 4.350 0.000 0.000 0.300 476 T C -1.816 172.828 174.700 -0.094 0.000 1.210 476 T CA -0.491 61.638 62.100 0.048 0.000 1.034 476 T CB 1.809 70.734 68.868 0.095 0.000 1.537 476 T HN 0.588 nan 8.240 nan 0.000 0.492 477 Q N 1.077 120.730 119.800 -0.244 0.000 2.347 477 Q HA 0.570 4.910 4.340 0.000 0.000 0.271 477 Q C -1.292 174.181 176.000 -0.880 0.000 1.064 477 Q CA -0.699 54.741 55.803 -0.604 0.000 0.800 477 Q CB 2.982 31.247 28.738 -0.789 0.000 1.304 477 Q HN 0.620 nan 8.270 nan 0.000 0.438 478 L N 2.538 123.108 121.223 -1.089 0.000 2.292 478 L HA 0.475 4.815 4.340 0.000 0.000 0.284 478 L C -1.523 174.552 176.870 -1.324 0.000 1.065 478 L CA -0.328 53.660 54.840 -1.419 0.000 0.806 478 L CB 0.375 41.487 42.059 -1.579 0.000 1.175 478 L HN 0.600 nan 8.230 nan 0.000 0.431 479 Y N 3.474 123.382 120.300 -0.653 0.000 2.650 479 Y HA 0.544 5.094 4.550 0.000 0.000 0.331 479 Y C -0.738 174.771 175.900 -0.651 0.000 1.082 479 Y CA -0.664 57.150 58.100 -0.478 0.000 1.171 479 Y CB 1.241 39.574 38.460 -0.212 0.000 1.326 479 Y HN 0.338 nan 8.280 nan 0.000 0.513 480 F N 0.165 120.093 119.950 -0.037 0.000 2.444 480 F HA 0.275 4.802 4.527 0.000 0.000 0.342 480 F C 0.293 176.101 175.800 0.015 0.000 1.121 480 F CA -1.226 56.691 58.000 -0.139 0.000 0.997 480 F CB 1.346 40.162 39.000 -0.308 0.000 1.130 480 F HN 0.437 nan 8.300 nan 0.000 0.454 481 E N 1.947 122.311 120.200 0.272 0.000 3.131 481 E HA 0.073 4.423 4.350 0.000 0.000 0.258 481 E C 1.226 177.939 176.600 0.188 0.000 0.901 481 E CA 1.342 57.883 56.400 0.235 0.000 0.964 481 E CB 0.105 29.983 29.700 0.296 0.000 0.903 481 E HN 0.974 nan 8.360 nan 0.000 0.537 482 G N 4.055 112.926 108.800 0.118 0.000 2.179 482 G HA2 -0.308 3.653 3.960 0.000 0.000 0.260 482 G HA3 -0.308 3.653 3.960 0.000 0.000 0.260 482 G C 0.072 175.009 174.900 0.062 0.000 0.977 482 G CA 0.214 45.362 45.100 0.080 0.000 0.641 482 G HN 0.724 nan 8.290 nan 0.000 0.533 483 D N 1.390 121.837 120.400 0.080 0.000 2.389 483 D HA 0.291 4.931 4.640 0.000 0.000 0.263 483 D C -0.206 176.105 176.300 0.020 0.000 1.255 483 D CA -1.210 52.825 54.000 0.058 0.000 0.914 483 D CB 1.214 42.074 40.800 0.101 0.000 1.116 483 D HN 0.242 nan 8.370 nan 0.000 0.502 484 P HA -0.009 nan 4.420 nan 0.000 0.241 484 P C 1.666 178.955 177.300 -0.017 0.000 1.191 484 P CA 0.260 63.353 63.100 -0.011 0.000 0.771 484 P CB 0.298 31.988 31.700 -0.016 0.000 0.929 485 L N -0.884 120.334 121.223 -0.008 0.000 2.201 485 L HA -0.105 4.235 4.340 0.000 0.000 0.212 485 L C 2.507 179.356 176.870 -0.035 0.000 1.105 485 L CA 0.878 55.721 54.840 0.005 0.000 0.775 485 L CB -0.756 41.334 42.059 0.052 0.000 0.913 485 L HN -0.116 nan 8.230 nan 0.000 0.440 486 I N 0.576 121.101 120.570 -0.075 0.000 2.118 486 I HA -0.246 3.924 4.170 0.000 0.000 0.241 486 I C -0.326 175.691 176.117 -0.168 0.000 1.070 486 I CA 1.632 62.818 61.300 -0.188 0.000 1.327 486 I CB -1.434 36.453 38.000 -0.188 0.000 1.034 486 I HN 0.255 nan 8.210 nan 0.000 0.405 487 P HA -0.087 nan 4.420 nan 0.000 0.237 487 P C 1.325 178.591 177.300 -0.058 0.000 1.178 487 P CA 1.369 64.419 63.100 -0.082 0.000 0.766 487 P CB -0.034 31.633 31.700 -0.054 0.000 0.876 488 M N -1.653 117.923 119.600 -0.040 0.000 2.441 488 M HA 0.079 4.559 4.480 0.000 0.000 0.244 488 M C 0.825 177.135 176.300 0.017 0.000 1.122 488 M CA 0.016 55.314 55.300 -0.003 0.000 1.041 488 M CB 0.056 32.670 32.600 0.024 0.000 1.438 488 M HN -0.098 nan 8.290 nan 0.000 0.484 489 C N 2.613 121.899 119.300 -0.023 0.000 2.325 489 C HA 0.302 4.762 4.460 0.000 0.000 0.347 489 C C -1.306 173.686 174.990 0.003 0.000 1.263 489 C CA -1.619 57.407 59.018 0.012 0.000 1.806 489 C CB 0.404 28.086 27.740 -0.098 0.000 2.405 489 C HN 0.248 nan 8.230 nan 0.000 0.537 490 P HA -0.000 nan 4.420 nan 0.000 0.229 490 P C 1.341 178.654 177.300 0.021 0.000 1.160 490 P CA 1.151 64.306 63.100 0.092 0.000 0.777 490 P CB 0.075 31.877 31.700 0.169 0.000 0.814 491 I N -1.209 119.292 120.570 -0.115 0.000 2.193 491 I HA -0.179 3.991 4.170 0.000 0.000 0.240 491 I C 2.160 178.166 176.117 -0.186 0.000 1.084 491 I CA 1.114 62.216 61.300 -0.331 0.000 1.365 491 I CB -0.847 36.777 38.000 -0.626 0.000 1.064 491 I HN -0.200 nan 8.210 nan 0.000 0.410 492 V N 1.158 120.933 119.914 -0.231 0.000 2.250 492 V HA -0.354 3.766 4.120 0.000 0.000 0.250 492 V C 2.081 178.081 176.094 -0.156 0.000 1.060 492 V CA 1.995 64.134 62.300 -0.267 0.000 1.030 492 V CB -0.757 30.798 31.823 -0.447 0.000 0.643 492 V HN 0.403 nan 8.190 nan 0.000 0.445 493 K N 0.522 120.854 120.400 -0.113 0.000 2.551 493 K HA -0.004 4.316 4.320 0.000 0.000 0.192 493 K C 2.064 178.649 176.600 -0.026 0.000 1.027 493 K CA 0.851 57.096 56.287 -0.069 0.000 1.059 493 K CB -0.154 32.319 32.500 -0.044 0.000 0.831 493 K HN 0.701 nan 8.250 nan 0.000 0.508 494 S N 0.493 116.188 115.700 -0.008 0.000 2.447 494 S HA -0.048 4.422 4.470 0.000 0.000 0.233 494 S C 0.892 175.495 174.600 0.004 0.000 1.006 494 S CA 0.289 58.515 58.200 0.043 0.000 0.957 494 S CB -0.348 62.917 63.200 0.108 0.000 0.773 494 S HN 0.156 nan 8.310 nan 0.000 0.507 495 I N 2.095 122.635 120.570 -0.050 0.000 2.379 495 I HA 0.262 4.432 4.170 0.000 0.000 0.290 495 I C 1.450 177.498 176.117 -0.115 0.000 1.063 495 I CA -0.215 61.020 61.300 -0.109 0.000 1.351 495 I CB 1.105 38.995 38.000 -0.183 0.000 1.410 495 I HN 0.236 nan 8.210 nan 0.000 0.505 496 A N 5.700 128.462 122.820 -0.097 0.000 1.929 496 A HA -0.086 4.235 4.320 0.000 0.000 0.216 496 A C 1.289 178.811 177.584 -0.103 0.000 1.176 496 A CA 0.884 52.878 52.037 -0.071 0.000 0.628 496 A CB -0.174 18.808 19.000 -0.031 0.000 0.816 496 A HN 0.718 nan 8.150 nan 0.000 0.444 497 N N 0.569 119.163 118.700 -0.177 0.000 2.406 497 N HA 0.164 4.905 4.740 0.000 0.000 0.251 497 N C -1.941 173.420 175.510 -0.248 0.000 1.069 497 N CA -1.979 50.952 53.050 -0.197 0.000 0.947 497 N CB 1.347 39.687 38.487 -0.244 0.000 1.111 497 N HN 0.055 nan 8.380 nan 0.000 0.497 498 P HA -0.132 nan 4.420 nan 0.000 0.219 498 P C 0.553 177.779 177.300 -0.124 0.000 1.146 498 P CA 1.234 64.262 63.100 -0.120 0.000 0.808 498 P CB 0.548 32.210 31.700 -0.063 0.000 0.779 499 E N -0.053 120.083 120.200 -0.106 0.000 2.106 499 E HA -0.102 4.248 4.350 0.000 0.000 0.192 499 E C 2.233 178.744 176.600 -0.148 0.000 0.984 499 E CA 1.059 57.446 56.400 -0.022 0.000 0.806 499 E CB -0.445 29.356 29.700 0.167 0.000 0.750 499 E HN 0.183 nan 8.360 nan 0.000 0.458 500 A N 0.911 123.317 122.820 -0.689 0.000 1.877 500 A HA -0.159 4.161 4.320 0.000 0.000 0.216 500 A C 2.494 179.842 177.584 -0.394 0.000 1.186 500 A CA 1.200 52.644 52.037 -0.988 0.000 0.620 500 A CB -0.723 17.246 19.000 -1.719 0.000 0.822 500 A HN 0.121 nan 8.150 nan 0.000 0.443 501 V N 0.203 119.939 119.914 -0.296 0.000 2.332 501 V HA -0.293 3.827 4.120 0.000 0.000 0.248 501 V C 2.696 178.754 176.094 -0.060 0.000 1.055 501 V CA 2.091 64.298 62.300 -0.154 0.000 1.038 501 V CB -0.789 30.940 31.823 -0.157 0.000 0.651 501 V HN 0.553 nan 8.190 nan 0.000 0.450 502 Q N -0.387 119.386 119.800 -0.045 0.000 2.181 502 Q HA -0.270 4.070 4.340 0.000 0.000 0.205 502 Q C 2.192 178.230 176.000 0.063 0.000 0.980 502 Q CA 1.536 57.349 55.803 0.018 0.000 0.862 502 Q CB -0.388 28.366 28.738 0.028 0.000 0.905 502 Q HN 0.688 nan 8.270 nan 0.000 0.429 503 Q N -0.274 119.566 119.800 0.067 0.000 2.436 503 Q HA 0.004 4.344 4.340 0.000 0.000 0.209 503 Q C 1.437 177.533 176.000 0.160 0.000 0.965 503 Q CA 0.327 56.195 55.803 0.107 0.000 0.910 503 Q CB 0.236 29.062 28.738 0.146 0.000 0.980 503 Q HN 0.346 nan 8.270 nan 0.000 0.491 504 L N 0.268 121.588 121.223 0.163 0.000 2.607 504 L HA 0.226 4.566 4.340 0.000 0.000 0.228 504 L C 0.215 177.177 176.870 0.154 0.000 1.123 504 L CA -0.094 54.889 54.840 0.239 0.000 0.890 504 L CB 0.476 42.651 42.059 0.192 0.000 1.103 504 L HN 0.105 nan 8.230 nan 0.000 0.468 505 I N 1.025 121.681 120.570 0.144 0.000 2.297 505 I HA 0.244 4.414 4.170 0.000 0.000 0.291 505 I C 0.671 176.845 176.117 0.095 0.000 1.033 505 I CA -0.359 60.985 61.300 0.074 0.000 1.253 505 I CB 1.291 39.340 38.000 0.082 0.000 1.396 505 I HN -0.027 nan 8.210 nan 0.000 0.476 506 A N 7.634 130.429 122.820 -0.042 0.000 2.425 506 A HA 0.357 4.677 4.320 0.000 0.000 0.249 506 A C -0.016 177.734 177.584 0.276 0.000 1.084 506 A CA -0.275 51.825 52.037 0.105 0.000 0.781 506 A CB 0.305 19.232 19.000 -0.121 0.000 1.019 506 A HN 0.694 nan 8.150 nan 0.000 0.490 507 K N 1.438 122.022 120.400 0.306 0.000 2.159 507 K HA 0.355 4.675 4.320 0.000 0.000 0.266 507 K C -0.632 176.073 176.600 0.175 0.000 0.975 507 K CA -0.847 55.597 56.287 0.262 0.000 0.865 507 K CB 1.648 34.233 32.500 0.141 0.000 1.087 507 K HN 0.587 nan 8.250 nan 0.000 0.446 508 L N 2.794 124.004 121.223 -0.023 0.000 2.640 508 L HA -0.100 4.240 4.340 0.000 0.000 0.280 508 L C -0.274 176.448 176.870 -0.245 0.000 1.229 508 L CA 1.140 55.676 54.840 -0.506 0.000 0.919 508 L CB -0.123 41.755 42.059 -0.303 0.000 1.168 508 L HN 0.543 nan 8.230 nan 0.000 0.496 509 D N 5.161 125.400 120.400 -0.269 0.000 2.434 509 D HA 0.157 4.797 4.640 0.000 0.000 0.275 509 D C 0.888 177.128 176.300 -0.101 0.000 1.172 509 D CA -0.345 53.588 54.000 -0.112 0.000 0.916 509 D CB 0.617 41.390 40.800 -0.045 0.000 1.041 509 D HN 0.484 nan 8.370 nan 0.000 0.501 510 M N 0.856 120.402 119.600 -0.089 0.000 2.213 510 M HA -0.099 4.382 4.480 0.000 0.000 0.263 510 M C 1.291 177.565 176.300 -0.044 0.000 1.062 510 M CA 0.817 56.077 55.300 -0.067 0.000 1.105 510 M CB -0.685 31.882 32.600 -0.054 0.000 1.385 510 M HN 0.333 nan 8.290 nan 0.000 0.417 511 N N 0.515 119.193 118.700 -0.038 0.000 2.364 511 N HA -0.161 4.579 4.740 0.000 0.000 0.183 511 N C 1.117 176.609 175.510 -0.030 0.000 1.022 511 N CA 1.008 54.040 53.050 -0.030 0.000 0.883 511 N CB -0.422 38.049 38.487 -0.027 0.000 0.965 511 N HN 0.396 nan 8.380 nan 0.000 0.438 512 N N 0.196 118.878 118.700 -0.030 0.000 2.205 512 N HA 0.156 4.896 4.740 0.000 0.000 0.201 512 N C -0.340 175.164 175.510 -0.010 0.000 1.128 512 N CA -0.215 52.822 53.050 -0.023 0.000 0.867 512 N CB 0.383 38.859 38.487 -0.018 0.000 0.996 512 N HN 0.121 nan 8.380 nan 0.000 0.503 513 A N 0.222 123.032 122.820 -0.017 0.000 2.386 513 A HA 0.331 4.652 4.320 0.000 0.000 0.248 513 A C -0.135 177.448 177.584 -0.001 0.000 1.082 513 A CA -0.185 51.847 52.037 -0.007 0.000 0.789 513 A CB 0.114 19.101 19.000 -0.022 0.000 1.025 513 A HN 0.278 nan 8.150 nan 0.000 0.490 514 N N 1.711 120.416 118.700 0.009 0.000 2.457 514 N HA 0.409 5.149 4.740 0.000 0.000 0.250 514 N C -2.810 172.703 175.510 0.006 0.000 0.982 514 N CA -1.455 51.600 53.050 0.009 0.000 0.941 514 N CB 0.988 39.486 38.487 0.017 0.000 1.120 514 N HN 0.282 nan 8.380 nan 0.000 0.505 515 P HA 0.031 nan 4.420 nan 0.000 0.265 515 P C 0.325 177.627 177.300 0.002 0.000 1.187 515 P CA 0.145 63.244 63.100 -0.001 0.000 0.766 515 P CB 0.410 32.109 31.700 -0.002 0.000 0.820 516 M N -0.349 119.252 119.600 0.002 0.000 2.818 516 M HA -0.230 4.250 4.480 0.000 0.000 0.194 516 M C 0.276 176.579 176.300 0.006 0.000 0.586 516 M CA 1.320 56.622 55.300 0.003 0.000 0.664 516 M CB -2.304 30.297 32.600 0.003 0.000 2.418 516 M HN 0.526 nan 8.290 nan 0.000 0.517 517 D N -0.661 119.745 120.400 0.009 0.000 2.757 517 D HA 0.243 4.883 4.640 0.000 0.000 0.142 517 D C -0.123 176.189 176.300 0.020 0.000 1.491 517 D CA 1.532 55.541 54.000 0.014 0.000 1.531 517 D CB 0.619 41.429 40.800 0.017 0.000 1.709 517 D HN 0.565 nan 8.370 nan 0.000 0.246 518 C N 1.262 120.576 119.300 0.024 0.000 2.985 518 C HA 0.811 5.271 4.460 0.000 0.000 0.314 518 C C 0.352 175.362 174.990 0.033 0.000 1.215 518 C CA -1.215 57.825 59.018 0.036 0.000 1.414 518 C CB 0.395 28.167 27.740 0.054 0.000 1.842 518 C HN 0.377 nan 8.230 nan 0.000 0.477 519 L N 1.856 123.104 121.223 0.042 0.000 2.600 519 L HA 0.761 5.102 4.340 0.000 0.000 0.221 519 L C 0.769 177.668 176.870 0.048 0.000 1.197 519 L CA 0.088 54.940 54.840 0.020 0.000 0.838 519 L CB 0.597 42.662 42.059 0.010 0.000 1.474 519 L HN 1.089 nan 8.230 nan 0.000 0.514 520 A N -0.584 122.225 122.820 -0.019 0.000 2.547 520 A HA 0.676 4.996 4.320 0.000 0.000 0.297 520 A C -1.933 175.596 177.584 -0.091 0.000 1.056 520 A CA -0.354 51.707 52.037 0.041 0.000 0.688 520 A CB 1.043 20.055 19.000 0.020 0.000 1.282 520 A HN 0.437 nan 8.150 nan 0.000 0.400 521 Y N 0.142 120.534 120.300 0.154 0.000 2.485 521 Y HA 0.695 5.245 4.550 0.000 0.000 0.345 521 Y C 0.445 176.432 175.900 0.145 0.000 0.998 521 Y CA -0.357 57.843 58.100 0.167 0.000 1.059 521 Y CB 2.220 40.825 38.460 0.241 0.000 1.234 521 Y HN 0.794 nan 8.280 nan 0.000 0.461 522 R N 2.636 123.292 120.500 0.259 0.000 2.338 522 R HA 0.512 4.852 4.340 0.000 0.000 0.317 522 R C -2.073 174.401 176.300 0.290 0.000 0.968 522 R CA -0.462 55.761 56.100 0.206 0.000 0.849 522 R CB 0.586 30.957 30.300 0.118 0.000 1.128 522 R HN 0.581 nan 8.270 nan 0.000 0.448 523 F N 4.584 124.584 119.950 0.083 0.000 2.771 523 F HA 0.364 4.892 4.527 0.001 0.000 0.365 523 F C -1.278 174.575 175.800 0.087 0.000 1.169 523 F CA -1.091 56.926 58.000 0.028 0.000 1.093 523 F CB 0.975 39.928 39.000 -0.079 0.000 1.363 523 F HN 0.519 nan 8.300 nan 0.000 0.496 524 D N 5.971 126.197 120.400 -0.289 0.000 2.255 524 D HA 0.446 5.086 4.640 0.000 0.000 0.249 524 D C -0.241 175.713 176.300 -0.576 0.000 1.078 524 D CA 0.278 54.103 54.000 -0.292 0.000 0.896 524 D CB 2.133 42.846 40.800 -0.145 0.000 1.194 524 D HN 0.400 nan 8.370 nan 0.000 0.429 525 I N 1.255 121.595 120.570 -0.382 0.000 2.436 525 I HA 0.208 4.378 4.170 0.000 0.000 0.289 525 I C -0.519 175.503 176.117 -0.158 0.000 1.010 525 I CA -0.876 60.215 61.300 -0.348 0.000 1.098 525 I CB 2.066 39.900 38.000 -0.276 0.000 1.266 525 I HN -0.073 nan 8.210 nan 0.000 0.434 526 V N 7.110 126.955 119.914 -0.114 0.000 2.347 526 V HA 0.445 4.565 4.120 0.000 0.000 0.280 526 V C 0.182 176.269 176.094 -0.011 0.000 1.021 526 V CA -0.506 61.760 62.300 -0.057 0.000 0.847 526 V CB 1.275 33.062 31.823 -0.060 0.000 0.990 526 V HN 0.492 nan 8.190 nan 0.000 0.444 527 L N 4.030 125.260 121.223 0.012 0.000 2.365 527 L HA 0.609 4.949 4.340 0.000 0.000 0.267 527 L C 0.705 177.613 176.870 0.063 0.000 1.033 527 L CA -1.028 53.843 54.840 0.051 0.000 0.802 527 L CB 1.068 43.165 42.059 0.064 0.000 1.267 527 L HN 0.526 nan 8.230 nan 0.000 0.457 528 R N 0.236 120.795 120.500 0.098 0.000 2.640 528 R HA 0.110 4.450 4.340 0.000 0.000 0.270 528 R C 0.259 176.671 176.300 0.187 0.000 1.024 528 R CA -0.000 56.175 56.100 0.125 0.000 1.085 528 R CB 0.089 30.491 30.300 0.170 0.000 0.963 528 R HN 0.799 nan 8.270 nan 0.000 0.426 529 G N 1.644 110.479 108.800 0.058 0.000 2.398 529 G HA2 -0.004 3.956 3.960 0.000 0.000 0.246 529 G HA3 -0.004 3.956 3.960 0.000 0.000 0.246 529 G C -0.664 174.407 174.900 0.284 0.000 1.289 529 G CA -0.313 44.819 45.100 0.052 0.000 0.869 529 G HN 0.531 nan 8.290 nan 0.000 0.543 530 Q N 0.881 120.853 119.800 0.286 0.000 2.293 530 Q HA 0.542 4.882 4.340 0.000 0.000 0.261 530 Q C 0.153 176.056 176.000 -0.161 0.000 0.960 530 Q CA -0.862 54.848 55.803 -0.154 0.000 0.882 530 Q CB 1.158 29.773 28.738 -0.205 0.000 1.275 530 Q HN 0.785 nan 8.270 nan 0.000 0.445 531 R N 1.421 121.744 120.500 -0.294 0.000 2.888 531 R HA 0.569 4.909 4.340 0.000 0.000 0.264 531 R C -1.139 174.976 176.300 -0.307 0.000 1.045 531 R CA -1.067 54.844 56.100 -0.315 0.000 0.962 531 R CB 1.320 31.452 30.300 -0.279 0.000 1.210 531 R HN 0.260 nan 8.270 nan 0.000 0.479 532 K N 1.020 121.261 120.400 -0.265 0.000 2.237 532 K HA 0.133 4.453 4.320 0.000 0.000 0.270 532 K C -0.225 176.187 176.600 -0.313 0.000 1.015 532 K CA -0.050 56.096 56.287 -0.235 0.000 0.949 532 K CB 0.996 33.393 32.500 -0.172 0.000 0.976 532 K HN 0.745 nan 8.250 nan 0.000 0.472 533 T N 0.633 115.034 114.554 -0.254 0.000 2.937 533 T HA 0.077 4.427 4.350 0.000 0.000 0.316 533 T C -0.216 174.334 174.700 -0.250 0.000 1.079 533 T CA -0.308 61.634 62.100 -0.263 0.000 1.131 533 T CB 0.146 68.937 68.868 -0.129 0.000 1.000 533 T HN 0.750 nan 8.240 nan 0.000 0.549 534 H N -1.078 117.963 119.070 -0.049 0.000 2.996 534 H HA 0.479 5.035 4.556 0.000 0.000 0.368 534 H C -0.377 174.960 175.328 0.016 0.000 1.185 534 H CA -2.614 53.351 56.048 -0.139 0.000 1.160 534 H CB -0.131 29.561 29.762 -0.118 0.000 1.820 534 H HN 0.569 nan 8.280 nan 0.000 0.547 535 F N -1.236 118.804 119.950 0.150 0.000 3.090 535 F HA -0.245 4.282 4.527 0.000 0.000 0.282 535 F C 0.088 175.932 175.800 0.073 0.000 0.923 535 F CA 1.055 59.100 58.000 0.076 0.000 0.977 535 F CB -1.679 37.338 39.000 0.029 0.000 0.954 535 F HN 0.673 nan 8.300 nan 0.000 0.695 536 E N 0.798 121.093 120.200 0.159 0.000 2.277 536 E HA 0.213 4.563 4.350 0.000 0.000 0.274 536 E C 0.586 177.230 176.600 0.074 0.000 1.022 536 E CA -0.760 55.705 56.400 0.107 0.000 0.853 536 E CB 0.405 30.142 29.700 0.062 0.000 1.086 536 E HN 0.216 nan 8.360 nan 0.000 0.397 537 N N 0.879 119.618 118.700 0.065 0.000 2.689 537 N HA -0.213 4.527 4.740 0.000 0.000 0.263 537 N C -0.420 175.122 175.510 0.053 0.000 0.987 537 N CA 1.169 54.249 53.050 0.049 0.000 0.782 537 N CB -1.685 36.821 38.487 0.033 0.000 0.903 537 N HN 0.585 nan 8.380 nan 0.000 0.547 538 C N 0.000 119.344 119.300 0.074 0.000 2.653 538 C HA 0.000 4.460 4.460 0.000 0.000 0.325 538 C CA 0.000 59.065 59.018 0.078 0.000 1.963 538 C CB 0.000 27.794 27.740 0.090 0.000 2.134 538 C HN 0.000 nan 8.230 nan 0.000 0.568