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 3pca_1_Q DATA FIRST_RESID 301 DATA SEQUENCE PAQDNSRFVI RDRNWHPKAL TPDYKTSIAR SPRQALVSIP QSISETTGPN DATA SEQUENCE FSHLGFGAHD HDLLLNFXXX GLPIGERIIV AGRVVDQYGK PVPNTLVEMW DATA SEQUENCE QANAGGRYRH KNDRYLAPLD PNFGGVGRCL TDSDGYYSFR TIKPGPYPWR DATA SEQUENCE NGPNDWRPAH IHFGISGPSI ATKLITQLYF EGDPLIPMCP IVKSIANPEA DATA SEQUENCE VQQLIAKLDM NNANPMDCLA YRFDIVLRGQ RKTHFE 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 63.098 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 -0.216 122.600 122.820 -0.006 0.000 2.366 302 A HA 0.640 4.962 4.320 0.002 0.000 0.249 302 A C 0.283 177.869 177.584 0.003 0.000 1.084 302 A CA 0.746 52.782 52.037 -0.003 0.000 0.794 302 A CB -0.070 18.928 19.000 -0.004 0.000 1.034 302 A HN 1.041 nan 8.150 nan 0.000 0.491 303 Q N 0.169 119.973 119.800 0.007 0.000 2.397 303 Q HA 0.525 4.867 4.340 0.002 0.000 0.275 303 Q C -1.064 174.944 176.000 0.014 0.000 1.090 303 Q CA -0.358 55.449 55.803 0.007 0.000 0.809 303 Q CB 1.280 30.018 28.738 -0.001 0.000 1.362 303 Q HN 0.879 nan 8.270 nan 0.000 0.431 304 D N 0.611 121.018 120.400 0.012 0.000 2.402 304 D HA 0.213 4.855 4.640 0.002 0.000 0.235 304 D C 0.313 176.609 176.300 -0.007 0.000 1.226 304 D CA 0.431 54.441 54.000 0.016 0.000 0.918 304 D CB 0.315 41.125 40.800 0.016 0.000 1.043 304 D HN 0.640 nan 8.370 nan 0.000 0.506 305 N N 0.640 119.330 118.700 -0.017 0.000 2.168 305 N HA 0.100 4.842 4.740 0.002 0.000 0.216 305 N C -0.542 174.909 175.510 -0.097 0.000 1.259 305 N CA -0.419 52.601 53.050 -0.050 0.000 0.902 305 N CB 0.771 39.232 38.487 -0.043 0.000 1.079 305 N HN 0.043 nan 8.380 nan 0.000 0.507 306 S N -0.111 115.523 115.700 -0.110 0.000 2.638 306 S HA 0.640 5.111 4.470 0.002 0.000 0.302 306 S C -0.794 173.651 174.600 -0.259 0.000 1.096 306 S CA -0.866 57.179 58.200 -0.259 0.000 0.953 306 S CB 1.945 64.888 63.200 -0.429 0.000 1.107 306 S HN 0.039 nan 8.310 nan 0.000 0.503 307 R N 0.463 120.720 120.500 -0.404 0.000 2.750 307 R HA 0.565 4.906 4.340 0.002 0.000 0.281 307 R C -1.754 174.284 176.300 -0.435 0.000 0.972 307 R CA -0.497 55.455 56.100 -0.246 0.000 0.912 307 R CB 1.120 31.324 30.300 -0.160 0.000 1.187 307 R HN 0.559 nan 8.270 nan 0.000 0.464 308 F N 0.360 120.325 119.950 0.025 0.000 2.495 308 F HA 0.344 4.872 4.527 0.002 0.000 0.327 308 F C 0.668 176.493 175.800 0.042 0.000 1.103 308 F CA -1.055 56.973 58.000 0.046 0.000 0.949 308 F CB 1.542 40.565 39.000 0.039 0.000 1.142 308 F HN 0.010 nan 8.300 nan 0.000 0.457 309 V N 4.726 124.762 119.914 0.203 0.000 2.694 309 V HA -0.091 4.031 4.120 0.002 0.000 0.306 309 V C 0.603 176.761 176.094 0.108 0.000 1.054 309 V CA -0.227 62.134 62.300 0.102 0.000 1.161 309 V CB -0.178 31.651 31.823 0.010 0.000 0.916 309 V HN 0.344 nan 8.190 nan 0.000 0.490 310 I N 5.187 125.803 120.570 0.076 0.000 2.710 310 I HA 0.087 4.259 4.170 0.002 0.000 0.286 310 I C 1.100 177.259 176.117 0.071 0.000 1.181 310 I CA 0.398 61.742 61.300 0.073 0.000 1.430 310 I CB -0.302 37.732 38.000 0.058 0.000 1.367 310 I HN 0.636 nan 8.210 nan 0.000 0.577 311 R N 3.368 123.922 120.500 0.090 0.000 2.643 311 R HA 0.015 4.356 4.340 0.002 0.000 0.270 311 R C -0.106 176.279 176.300 0.141 0.000 1.061 311 R CA -0.331 55.850 56.100 0.136 0.000 1.107 311 R CB 0.394 30.777 30.300 0.138 0.000 0.999 311 R HN 0.473 nan 8.270 nan 0.000 0.460 312 D N 2.293 122.799 120.400 0.177 0.000 2.441 312 D HA 0.064 4.705 4.640 0.002 0.000 0.221 312 D C 0.403 176.871 176.300 0.280 0.000 1.156 312 D CA -0.132 53.965 54.000 0.161 0.000 0.896 312 D CB 0.565 41.411 40.800 0.077 0.000 1.028 312 D HN 0.341 nan 8.370 nan 0.000 0.509 313 R N 2.448 123.076 120.500 0.213 0.000 2.339 313 R HA 0.073 4.415 4.340 0.002 0.000 0.199 313 R C 0.842 177.253 176.300 0.185 0.000 1.018 313 R CA 0.177 56.403 56.100 0.210 0.000 1.036 313 R CB 0.271 30.651 30.300 0.134 0.000 0.899 313 R HN 0.293 nan 8.270 nan 0.000 0.473 314 N N -0.615 118.197 118.700 0.186 0.000 2.282 314 N HA -0.074 4.667 4.740 0.002 0.000 0.185 314 N C 0.734 176.359 175.510 0.192 0.000 1.099 314 N CA 0.351 53.494 53.050 0.155 0.000 0.878 314 N CB 0.265 38.827 38.487 0.124 0.000 0.993 314 N HN 0.398 nan 8.380 nan 0.000 0.481 315 W N 1.530 122.834 121.300 0.006 0.000 2.526 315 W HA 0.040 4.700 4.660 0.000 0.000 0.294 315 W C 0.258 176.723 176.519 -0.091 0.000 1.181 315 W CA 0.616 57.918 57.345 -0.070 0.000 1.373 315 W CB -0.146 29.231 29.460 -0.138 0.000 1.112 315 W HN -0.030 nan 8.180 nan 0.000 0.545 316 H N 1.769 120.930 119.070 0.153 0.000 2.679 316 H HA 0.106 4.664 4.556 0.003 0.000 0.369 316 H C -1.751 173.580 175.328 0.005 0.000 1.178 316 H CA -0.881 55.196 56.048 0.049 0.000 1.419 316 H CB 0.127 29.954 29.762 0.110 0.000 1.458 316 H HN -0.111 nan 8.280 nan 0.000 0.605 317 P HA -0.001 nan 4.420 nan 0.000 0.269 317 P C 0.075 177.435 177.300 0.100 0.000 1.209 317 P CA -0.279 62.865 63.100 0.075 0.000 0.776 317 P CB 1.168 32.915 31.700 0.079 0.000 0.876 318 K N 1.346 121.793 120.400 0.078 0.000 2.140 318 K HA 0.313 4.635 4.320 0.002 0.000 0.237 318 K C 1.549 178.190 176.600 0.069 0.000 1.045 318 K CA -0.392 55.938 56.287 0.072 0.000 0.896 318 K CB 0.044 32.578 32.500 0.057 0.000 1.122 318 K HN 0.433 nan 8.250 nan 0.000 0.503 319 A N 0.583 123.435 122.820 0.052 0.000 1.854 319 A HA -0.076 4.246 4.320 0.002 0.000 0.214 319 A C 0.773 178.376 177.584 0.033 0.000 1.192 319 A CA 0.961 53.023 52.037 0.040 0.000 0.611 319 A CB -0.204 18.811 19.000 0.024 0.000 0.832 319 A HN 0.393 nan 8.150 nan 0.000 0.442 320 L N 1.982 123.222 121.223 0.029 0.000 2.259 320 L HA 0.464 4.805 4.340 0.002 0.000 0.288 320 L C -0.185 176.708 176.870 0.038 0.000 1.051 320 L CA 0.692 55.544 54.840 0.021 0.000 0.824 320 L CB 0.723 42.790 42.059 0.013 0.000 1.206 320 L HN 0.250 nan 8.230 nan 0.000 0.429 321 T N 2.595 117.181 114.554 0.053 0.000 3.209 321 T HA 0.393 4.744 4.350 0.002 0.000 0.366 321 T C -2.034 172.718 174.700 0.087 0.000 1.293 321 T CA -1.412 60.737 62.100 0.081 0.000 1.417 321 T CB 0.908 69.853 68.868 0.128 0.000 1.013 321 T HN 0.366 nan 8.240 nan 0.000 0.572 322 P HA -0.116 nan 4.420 nan 0.000 0.218 322 P C 0.999 178.335 177.300 0.060 0.000 1.146 322 P CA 1.067 64.189 63.100 0.037 0.000 0.820 322 P CB 0.133 31.845 31.700 0.019 0.000 0.778 323 D N -2.437 118.016 120.400 0.088 0.000 2.218 323 D HA -0.144 4.498 4.640 0.002 0.000 0.204 323 D C 0.501 176.910 176.300 0.183 0.000 0.976 323 D CA 0.913 54.971 54.000 0.097 0.000 0.853 323 D CB -0.589 40.258 40.800 0.078 0.000 0.939 323 D HN 0.217 nan 8.370 nan 0.000 0.481 324 Y N 2.104 122.447 120.300 0.072 0.000 2.751 324 Y HA 0.203 4.754 4.550 0.002 0.000 0.333 324 Y C 1.003 176.957 175.900 0.090 0.000 1.122 324 Y CA -1.122 57.063 58.100 0.141 0.000 1.367 324 Y CB -0.318 38.241 38.460 0.166 0.000 1.242 324 Y HN -0.250 nan 8.280 nan 0.000 0.505 325 K N 1.382 121.854 120.400 0.121 0.000 2.059 325 K HA -0.207 4.115 4.320 0.002 0.000 0.212 325 K C 1.668 178.194 176.600 -0.124 0.000 1.050 325 K CA 2.425 58.700 56.287 -0.020 0.000 0.927 325 K CB -0.115 32.372 32.500 -0.021 0.000 0.714 325 K HN 0.545 nan 8.250 nan 0.000 0.447 326 T N 0.716 115.143 114.554 -0.212 0.000 2.849 326 T HA -0.164 4.187 4.350 0.002 0.000 0.270 326 T C 2.014 176.517 174.700 -0.327 0.000 1.066 326 T CA 1.640 63.587 62.100 -0.255 0.000 1.130 326 T CB -0.326 68.413 68.868 -0.216 0.000 0.864 326 T HN 0.435 nan 8.240 nan 0.000 0.481 327 S N 0.923 116.330 115.700 -0.487 0.000 2.481 327 S HA 0.016 4.488 4.470 0.002 0.000 0.231 327 S C 1.975 176.492 174.600 -0.138 0.000 0.996 327 S CA 0.294 58.311 58.200 -0.304 0.000 0.942 327 S CB -0.716 62.318 63.200 -0.278 0.000 0.768 327 S HN 0.516 nan 8.310 nan 0.000 0.520 328 I N 2.061 122.565 120.570 -0.110 0.000 2.099 328 I HA -0.163 4.008 4.170 0.002 0.000 0.239 328 I C 3.018 179.105 176.117 -0.050 0.000 1.066 328 I CA 1.552 62.817 61.300 -0.059 0.000 1.324 328 I CB -0.576 37.397 38.000 -0.045 0.000 1.037 328 I HN 0.471 nan 8.210 nan 0.000 0.401 329 A N 0.278 123.064 122.820 -0.056 0.000 2.119 329 A HA -0.000 4.321 4.320 0.002 0.000 0.216 329 A C 1.872 179.430 177.584 -0.042 0.000 1.152 329 A CA 0.674 52.685 52.037 -0.043 0.000 0.708 329 A CB -0.262 18.715 19.000 -0.038 0.000 0.805 329 A HN 0.367 nan 8.150 nan 0.000 0.460 330 R N 0.598 121.063 120.500 -0.058 0.000 2.609 330 R HA 0.181 4.523 4.340 0.002 0.000 0.326 330 R C -0.599 175.678 176.300 -0.037 0.000 1.090 330 R CA 0.370 56.441 56.100 -0.048 0.000 1.072 330 R CB 0.201 30.465 30.300 -0.059 0.000 1.330 330 R HN 0.476 nan 8.270 nan 0.000 0.572 331 S N 0.497 116.179 115.700 -0.031 0.000 2.500 331 S HA 0.572 5.044 4.470 0.002 0.000 0.301 331 S C -2.447 172.148 174.600 -0.008 0.000 1.092 331 S CA -1.715 56.476 58.200 -0.015 0.000 1.030 331 S CB 2.128 65.320 63.200 -0.013 0.000 1.031 331 S HN -0.069 nan 8.310 nan 0.000 0.483 332 P HA 0.369 nan 4.420 nan 0.000 0.272 332 P C 0.020 177.321 177.300 0.003 0.000 1.223 332 P CA -0.559 62.542 63.100 0.001 0.000 0.784 332 P CB 0.617 32.319 31.700 0.004 0.000 0.923 333 R N -0.231 120.271 120.500 0.003 0.000 2.307 333 R HA 0.163 4.504 4.340 0.002 0.000 0.200 333 R C 0.613 176.917 176.300 0.006 0.000 0.893 333 R CA 0.307 56.409 56.100 0.004 0.000 1.042 333 R CB 0.254 30.555 30.300 0.002 0.000 1.059 333 R HN 0.560 nan 8.270 nan 0.000 0.530 334 Q N 0.324 120.128 119.800 0.006 0.000 2.221 334 Q HA 0.474 4.816 4.340 0.002 0.000 0.242 334 Q C -0.316 175.691 176.000 0.011 0.000 0.940 334 Q CA -0.374 55.434 55.803 0.008 0.000 0.896 334 Q CB 1.587 30.330 28.738 0.007 0.000 1.226 334 Q HN 0.059 nan 8.270 nan 0.000 0.463 335 A N 1.855 124.683 122.820 0.012 0.000 2.332 335 A HA 0.383 4.704 4.320 0.002 0.000 0.258 335 A C 0.087 177.680 177.584 0.015 0.000 1.087 335 A CA -0.447 51.599 52.037 0.015 0.000 0.802 335 A CB 0.179 19.189 19.000 0.017 0.000 1.042 335 A HN 0.680 nan 8.150 nan 0.000 0.489 336 L N 1.112 122.346 121.223 0.017 0.000 2.467 336 L HA 0.200 4.542 4.340 0.002 0.000 0.270 336 L C -0.242 176.637 176.870 0.016 0.000 1.205 336 L CA -0.400 54.450 54.840 0.016 0.000 0.828 336 L CB 0.614 42.683 42.059 0.018 0.000 1.101 336 L HN 0.403 nan 8.230 nan 0.000 0.479 337 V N 1.730 121.653 119.914 0.015 0.000 2.407 337 V HA 0.157 4.279 4.120 0.002 0.000 0.278 337 V C 0.335 176.439 176.094 0.018 0.000 1.037 337 V CA -0.406 61.903 62.300 0.016 0.000 0.900 337 V CB 1.368 33.199 31.823 0.013 0.000 0.983 337 V HN 0.773 nan 8.190 nan 0.000 0.459 338 S N 6.323 122.035 115.700 0.021 0.000 2.523 338 S HA 0.643 5.114 4.470 0.002 0.000 0.275 338 S C -0.143 174.471 174.600 0.023 0.000 1.281 338 S CA -0.304 57.911 58.200 0.024 0.000 1.050 338 S CB 0.348 63.564 63.200 0.027 0.000 0.937 338 S HN 0.684 nan 8.310 nan 0.000 0.492 339 I N 0.530 121.115 120.570 0.025 0.000 2.730 339 I HA 0.663 4.835 4.170 0.002 0.000 0.298 339 I C -2.625 173.511 176.117 0.031 0.000 1.089 339 I CA -2.684 58.631 61.300 0.025 0.000 1.041 339 I CB 1.554 39.567 38.000 0.022 0.000 1.235 339 I HN 0.321 nan 8.210 nan 0.000 0.423 340 P HA 0.203 nan 4.420 nan 0.000 0.271 340 P C -1.057 176.267 177.300 0.040 0.000 1.218 340 P CA -0.127 62.995 63.100 0.036 0.000 0.780 340 P CB 0.662 32.382 31.700 0.032 0.000 0.901 341 Q N 0.748 120.578 119.800 0.051 0.000 2.337 341 Q HA 0.343 4.685 4.340 0.002 0.000 0.270 341 Q C 0.432 176.464 176.000 0.052 0.000 1.002 341 Q CA 0.161 56.003 55.803 0.065 0.000 0.888 341 Q CB 0.560 29.357 28.738 0.098 0.000 1.222 341 Q HN 0.655 nan 8.270 nan 0.000 0.400 342 S N 1.114 116.845 115.700 0.051 0.000 2.806 342 S HA 0.380 4.851 4.470 0.002 0.000 0.306 342 S C 0.604 175.232 174.600 0.047 0.000 1.167 342 S CA -0.924 57.300 58.200 0.040 0.000 0.847 342 S CB 0.495 63.712 63.200 0.029 0.000 1.216 342 S HN 0.750 nan 8.310 nan 0.000 0.532 343 I N 1.218 121.809 120.570 0.035 0.000 2.423 343 I HA -0.158 4.013 4.170 0.002 0.000 0.254 343 I C 2.048 178.184 176.117 0.031 0.000 1.151 343 I CA 1.450 62.771 61.300 0.035 0.000 1.421 343 I CB -0.330 37.683 38.000 0.022 0.000 1.079 343 I HN 0.733 nan 8.210 nan 0.000 0.431 344 S N 0.525 116.240 115.700 0.025 0.000 2.368 344 S HA -0.200 4.272 4.470 0.002 0.000 0.225 344 S C 1.667 176.276 174.600 0.015 0.000 1.030 344 S CA 1.754 59.964 58.200 0.016 0.000 0.999 344 S CB -0.151 63.057 63.200 0.013 0.000 0.844 344 S HN 0.538 nan 8.310 nan 0.000 0.459 345 E N 0.056 120.271 120.200 0.025 0.000 2.340 345 E HA 0.030 4.381 4.350 0.002 0.000 0.194 345 E C 1.985 178.598 176.600 0.022 0.000 0.996 345 E CA 0.948 57.357 56.400 0.015 0.000 0.869 345 E CB -0.057 29.660 29.700 0.027 0.000 0.835 345 E HN 0.593 nan 8.360 nan 0.000 0.493 346 T N -1.749 112.865 114.554 0.099 0.000 3.107 346 T HA 0.089 4.441 4.350 0.002 0.000 0.249 346 T C 0.779 175.594 174.700 0.192 0.000 1.096 346 T CA 0.227 62.474 62.100 0.244 0.000 1.012 346 T CB -0.306 68.743 68.868 0.301 0.000 0.977 346 T HN 0.115 nan 8.240 nan 0.000 0.527 347 T N -2.158 112.438 114.554 0.071 0.000 2.910 347 T HA 0.821 5.172 4.350 0.002 0.000 0.287 347 T C -0.044 174.651 174.700 -0.009 0.000 1.050 347 T CA -0.471 61.654 62.100 0.041 0.000 1.011 347 T CB 1.927 70.809 68.868 0.023 0.000 1.195 347 T HN 0.579 nan 8.240 nan 0.000 0.540 348 G N 0.335 109.119 108.800 -0.027 0.000 2.451 348 G HA2 0.611 4.573 3.960 0.002 0.000 0.292 348 G HA3 0.611 4.573 3.960 0.002 0.000 0.292 348 G C -3.172 171.658 174.900 -0.116 0.000 1.427 348 G CA -1.052 44.016 45.100 -0.054 0.000 0.792 348 G HN 0.795 nan 8.290 nan 0.000 0.498 349 P HA 0.253 nan 4.420 nan 0.000 0.271 349 P C -1.061 175.873 177.300 -0.610 0.000 1.218 349 P CA -0.391 62.438 63.100 -0.452 0.000 0.780 349 P CB 1.135 32.427 31.700 -0.680 0.000 0.901 350 N N 1.633 119.960 118.700 -0.622 0.000 2.407 350 N HA 0.194 4.935 4.740 0.002 0.000 0.277 350 N C -0.650 174.521 175.510 -0.566 0.000 0.995 350 N CA -0.531 52.252 53.050 -0.444 0.000 0.903 350 N CB 0.434 38.779 38.487 -0.237 0.000 1.218 350 N HN 0.129 nan 8.380 nan 0.000 0.487 351 F N 1.380 121.333 119.950 0.005 0.000 2.660 351 F HA 0.240 4.768 4.527 0.002 0.000 0.302 351 F C 2.082 177.917 175.800 0.058 0.000 1.103 351 F CA -0.275 57.748 58.000 0.038 0.000 1.340 351 F CB 0.086 39.168 39.000 0.136 0.000 1.048 351 F HN 0.416 nan 8.300 nan 0.000 0.551 352 S N -0.505 115.206 115.700 0.019 0.000 2.387 352 S HA -0.253 4.219 4.470 0.002 0.000 0.230 352 S C 1.295 175.886 174.600 -0.015 0.000 1.035 352 S CA 1.704 59.875 58.200 -0.048 0.000 1.014 352 S CB -0.542 62.495 63.200 -0.273 0.000 0.836 352 S HN 0.611 nan 8.310 nan 0.000 0.466 353 H N -0.702 118.427 119.070 0.099 0.000 2.517 353 H HA 0.352 4.909 4.556 0.003 0.000 0.282 353 H C -0.031 175.276 175.328 -0.034 0.000 1.023 353 H CA -0.750 55.323 56.048 0.041 0.000 1.169 353 H CB 0.138 29.910 29.762 0.016 0.000 1.454 353 H HN 0.152 nan 8.280 nan 0.000 0.556 354 L N 1.737 122.931 121.223 -0.049 0.000 2.456 354 L HA 0.217 4.558 4.340 0.002 0.000 0.272 354 L C 0.910 177.454 176.870 -0.544 0.000 1.189 354 L CA 0.045 54.676 54.840 -0.347 0.000 0.846 354 L CB 0.630 42.399 42.059 -0.484 0.000 1.111 354 L HN 0.186 nan 8.230 nan 0.000 0.475 355 G N 5.037 113.620 108.800 -0.362 0.000 2.639 355 G HA2 0.309 4.270 3.960 0.002 0.000 0.312 355 G HA3 0.309 4.270 3.960 0.002 0.000 0.312 355 G C -0.602 174.161 174.900 -0.228 0.000 0.911 355 G CA -0.391 44.587 45.100 -0.204 0.000 1.410 355 G HN 0.434 nan 8.290 nan 0.000 0.469 356 F N 1.587 121.564 119.950 0.045 0.000 2.412 356 F HA 0.463 4.991 4.527 0.003 0.000 0.348 356 F C 1.312 177.128 175.800 0.027 0.000 1.102 356 F CA -0.395 57.629 58.000 0.040 0.000 1.196 356 F CB 1.242 40.267 39.000 0.042 0.000 1.144 356 F HN 0.452 nan 8.300 nan 0.000 0.541 357 G N 0.768 109.697 108.800 0.214 0.000 2.569 357 G HA2 0.388 4.350 3.960 0.002 0.000 0.249 357 G HA3 0.388 4.350 3.960 0.002 0.000 0.249 357 G C 0.749 175.706 174.900 0.094 0.000 1.216 357 G CA -0.180 44.983 45.100 0.104 0.000 0.845 357 G HN 0.912 nan 8.290 nan 0.000 0.568 358 A N 0.257 123.040 122.820 -0.061 0.000 1.972 358 A HA -0.037 4.284 4.320 0.002 0.000 0.219 358 A C 1.434 178.969 177.584 -0.082 0.000 1.169 358 A CA 1.226 53.164 52.037 -0.164 0.000 0.635 358 A CB -0.269 18.480 19.000 -0.418 0.000 0.810 358 A HN 0.623 nan 8.150 nan 0.000 0.446 359 H N -0.800 118.378 119.070 0.180 0.000 2.467 359 H HA 0.190 4.747 4.556 0.002 0.000 0.275 359 H C 0.093 175.503 175.328 0.138 0.000 1.131 359 H CA -0.416 55.696 56.048 0.106 0.000 0.989 359 H CB -0.011 29.776 29.762 0.042 0.000 1.696 359 H HN 0.377 nan 8.280 nan 0.000 0.574 360 D N 0.226 120.839 120.400 0.354 0.000 2.144 360 D HA -0.131 4.511 4.640 0.002 0.000 0.199 360 D C 1.734 178.257 176.300 0.371 0.000 0.984 360 D CA 1.286 55.480 54.000 0.323 0.000 0.834 360 D CB -0.028 40.967 40.800 0.326 0.000 0.955 360 D HN 0.763 nan 8.370 nan 0.000 0.465 361 H N -2.357 116.855 119.070 0.237 0.000 2.529 361 H HA 0.262 4.820 4.556 0.002 0.000 0.277 361 H C -0.318 175.217 175.328 0.346 0.000 1.004 361 H CA -0.336 55.921 56.048 0.350 0.000 1.167 361 H CB 0.296 30.088 29.762 0.050 0.000 1.445 361 H HN -0.206 nan 8.280 nan 0.000 0.554 362 D N 1.164 121.434 120.400 -0.217 0.000 2.464 362 D HA 0.088 4.730 4.640 0.002 0.000 0.243 362 D C 0.331 176.634 176.300 0.004 0.000 1.104 362 D CA -0.610 53.289 54.000 -0.168 0.000 0.883 362 D CB 1.043 41.665 40.800 -0.298 0.000 1.050 362 D HN 0.213 nan 8.370 nan 0.000 0.524 363 L N 3.194 124.457 121.223 0.067 0.000 2.622 363 L HA -0.003 4.338 4.340 0.002 0.000 0.233 363 L C 1.908 178.856 176.870 0.131 0.000 1.156 363 L CA 0.491 55.366 54.840 0.058 0.000 0.866 363 L CB -0.218 41.882 42.059 0.067 0.000 0.980 363 L HN 0.423 nan 8.230 nan 0.000 0.448 364 L N -1.417 119.868 121.223 0.104 0.000 2.341 364 L HA 0.029 4.371 4.340 0.002 0.000 0.214 364 L C 1.614 178.518 176.870 0.055 0.000 1.115 364 L CA 1.460 56.362 54.840 0.103 0.000 0.820 364 L CB -0.076 42.017 42.059 0.057 0.000 0.944 364 L HN 0.212 nan 8.230 nan 0.000 0.452 365 L N -1.305 119.919 121.223 0.001 0.000 3.039 365 L HA 0.194 4.535 4.340 0.002 0.000 0.269 365 L C 1.167 178.065 176.870 0.046 0.000 1.169 365 L CA 0.008 54.827 54.840 -0.036 0.000 0.986 365 L CB -0.081 41.815 42.059 -0.272 0.000 1.377 365 L HN 0.212 nan 8.230 nan 0.000 0.575 366 N N 0.358 119.112 118.700 0.089 0.000 2.461 366 N HA -0.057 4.685 4.740 0.002 0.000 0.188 366 N C 0.138 175.735 175.510 0.145 0.000 1.134 366 N CA 0.106 53.235 53.050 0.132 0.000 0.878 366 N CB 0.034 38.603 38.487 0.136 0.000 0.972 366 N HN 0.212 nan 8.380 nan 0.000 0.456 372 L N 1.478 122.732 121.223 0.051 0.000 2.343 372 L HA 0.622 4.964 4.340 0.002 0.000 0.275 372 L C -1.801 175.107 176.870 0.064 0.000 1.056 372 L CA -2.146 52.728 54.840 0.056 0.000 0.804 372 L CB 0.946 43.023 42.059 0.030 0.000 1.203 372 L HN 0.294 nan 8.230 nan 0.000 0.440 373 P HA 0.282 nan 4.420 nan 0.000 0.274 373 P C -0.565 176.718 177.300 -0.028 0.000 1.237 373 P CA -0.211 62.920 63.100 0.052 0.000 0.793 373 P CB 0.611 32.361 31.700 0.083 0.000 0.977 374 I N 0.624 121.152 120.570 -0.069 0.000 2.396 374 I HA 0.645 4.817 4.170 0.002 0.000 0.292 374 I C 0.936 176.964 176.117 -0.148 0.000 0.999 374 I CA 0.613 61.864 61.300 -0.083 0.000 1.310 374 I CB 0.862 38.825 38.000 -0.062 0.000 1.404 374 I HN 0.599 nan 8.210 nan 0.000 0.496 375 G N 4.197 112.923 108.800 -0.124 0.000 2.351 375 G HA2 -0.004 3.958 3.960 0.002 0.000 0.353 375 G HA3 -0.004 3.958 3.960 0.002 0.000 0.353 375 G C -1.381 173.449 174.900 -0.116 0.000 1.358 375 G CA -1.050 43.958 45.100 -0.153 0.000 0.995 375 G HN 0.545 nan 8.290 nan 0.000 0.611 376 E N 0.702 120.830 120.200 -0.120 0.000 2.265 376 E HA 0.287 4.639 4.350 0.002 0.000 0.272 376 E C 0.452 177.019 176.600 -0.054 0.000 1.067 376 E CA 0.014 56.368 56.400 -0.076 0.000 0.900 376 E CB 0.671 30.322 29.700 -0.081 0.000 1.017 376 E HN 0.392 nan 8.360 nan 0.000 0.431 377 R N 3.532 124.021 120.500 -0.018 0.000 2.401 377 R HA 0.323 4.665 4.340 0.002 0.000 0.299 377 R C 0.243 176.577 176.300 0.057 0.000 1.064 377 R CA 0.097 56.206 56.100 0.014 0.000 1.000 377 R CB 0.012 30.322 30.300 0.017 0.000 0.973 377 R HN 0.550 nan 8.270 nan 0.000 0.438 378 I N -0.949 119.677 120.570 0.094 0.000 3.006 378 I HA 0.536 4.708 4.170 0.002 0.000 0.306 378 I C -0.927 175.306 176.117 0.193 0.000 1.250 378 I CA -1.279 60.123 61.300 0.170 0.000 0.996 378 I CB 2.086 40.246 38.000 0.268 0.000 1.261 378 I HN 0.402 nan 8.210 nan 0.000 0.442 379 I N 3.753 124.453 120.570 0.216 0.000 2.441 379 I HA 0.479 4.651 4.170 0.002 0.000 0.295 379 I C -0.785 175.517 176.117 0.308 0.000 0.994 379 I CA -1.058 60.377 61.300 0.224 0.000 1.144 379 I CB 2.108 40.197 38.000 0.149 0.000 1.314 379 I HN 0.311 nan 8.210 nan 0.000 0.445 380 V N 6.052 126.189 119.914 0.372 0.000 2.350 380 V HA 0.767 4.888 4.120 0.002 0.000 0.285 380 V C 0.013 176.359 176.094 0.421 0.000 1.014 380 V CA -0.276 62.296 62.300 0.453 0.000 0.831 380 V CB 1.154 33.298 31.823 0.535 0.000 1.000 380 V HN 0.847 nan 8.190 nan 0.000 0.433 381 A N 3.650 126.589 122.820 0.198 0.000 2.532 381 A HA 1.089 5.410 4.320 0.002 0.000 0.290 381 A C -0.007 177.394 177.584 -0.304 0.000 1.143 381 A CA -0.093 51.833 52.037 -0.186 0.000 0.728 381 A CB 2.245 21.190 19.000 -0.091 0.000 1.317 381 A HN 1.476 nan 8.150 nan 0.000 0.414 382 G N -0.458 107.954 108.800 -0.646 0.000 2.325 382 G HA2 0.521 4.482 3.960 0.002 0.000 0.295 382 G HA3 0.521 4.482 3.960 0.002 0.000 0.295 382 G C -1.594 173.195 174.900 -0.185 0.000 1.274 382 G CA -0.686 44.272 45.100 -0.237 0.000 0.857 382 G HN 0.752 nan 8.290 nan 0.000 0.499 383 R N -1.054 119.404 120.500 -0.070 0.000 2.807 383 R HA 0.695 5.036 4.340 0.002 0.000 0.276 383 R C -1.296 174.976 176.300 -0.047 0.000 0.979 383 R CA -0.651 55.318 56.100 -0.217 0.000 0.928 383 R CB 2.413 32.461 30.300 -0.421 0.000 1.191 383 R HN 0.406 nan 8.270 nan 0.000 0.471 384 V N 4.397 124.290 119.914 -0.035 0.000 2.384 384 V HA 0.418 4.540 4.120 0.002 0.000 0.287 384 V C 0.011 176.075 176.094 -0.050 0.000 1.020 384 V CA -0.573 61.725 62.300 -0.004 0.000 0.850 384 V CB 1.281 33.138 31.823 0.056 0.000 0.987 384 V HN 0.587 nan 8.190 nan 0.000 0.436 385 V N 1.483 121.371 119.914 -0.044 0.000 3.126 385 V HA 0.867 4.989 4.120 0.002 0.000 0.314 385 V C -0.745 175.353 176.094 0.007 0.000 1.138 385 V CA -0.795 61.488 62.300 -0.028 0.000 1.034 385 V CB 2.305 34.100 31.823 -0.046 0.000 1.075 385 V HN 0.793 nan 8.190 nan 0.000 0.442 386 D N 0.303 120.726 120.400 0.038 0.000 2.487 386 D HA 0.295 4.936 4.640 0.002 0.000 0.262 386 D C 0.687 176.993 176.300 0.011 0.000 1.130 386 D CA -0.509 53.531 54.000 0.066 0.000 1.038 386 D CB 1.286 42.173 40.800 0.146 0.000 1.142 386 D HN 0.619 nan 8.370 nan 0.000 0.575 387 Q N -1.249 118.519 119.800 -0.054 0.000 2.364 387 Q HA -0.132 4.209 4.340 0.002 0.000 0.209 387 Q C 0.871 176.720 176.000 -0.252 0.000 0.977 387 Q CA 1.140 56.823 55.803 -0.200 0.000 0.885 387 Q CB -0.310 28.248 28.738 -0.300 0.000 0.941 387 Q HN 0.511 nan 8.270 nan 0.000 0.464 388 Y N -0.802 119.486 120.300 -0.019 0.000 2.529 388 Y HA 0.142 4.694 4.550 0.003 0.000 0.290 388 Y C 1.622 177.507 175.900 -0.024 0.000 1.177 388 Y CA 0.598 58.685 58.100 -0.023 0.000 1.305 388 Y CB 0.475 38.922 38.460 -0.021 0.000 1.047 388 Y HN 0.193 nan 8.280 nan 0.000 0.522 389 G N 0.420 109.268 108.800 0.081 0.000 2.157 389 G HA2 -0.296 3.665 3.960 0.002 0.000 0.248 389 G HA3 -0.296 3.665 3.960 0.002 0.000 0.248 389 G C 0.272 175.194 174.900 0.037 0.000 0.979 389 G CA 0.040 45.162 45.100 0.036 0.000 0.650 389 G HN 0.319 nan 8.290 nan 0.000 0.529 390 K N 1.415 121.855 120.400 0.066 0.000 2.276 390 K HA 0.466 4.787 4.320 0.002 0.000 0.283 390 K C -2.200 174.410 176.600 0.016 0.000 1.044 390 K CA -1.798 54.513 56.287 0.040 0.000 0.944 390 K CB 1.369 33.902 32.500 0.056 0.000 1.012 390 K HN 0.069 nan 8.250 nan 0.000 0.472 391 P HA -0.010 nan 4.420 nan 0.000 0.269 391 P C -0.778 176.518 177.300 -0.007 0.000 1.209 391 P CA -0.309 62.765 63.100 -0.043 0.000 0.776 391 P CB 0.715 32.375 31.700 -0.066 0.000 0.876 392 V N 4.672 124.583 119.914 -0.005 0.000 2.275 392 V HA 0.262 4.383 4.120 0.002 0.000 0.272 392 V C -2.017 174.094 176.094 0.028 0.000 1.028 392 V CA -1.816 60.503 62.300 0.031 0.000 0.810 392 V CB 0.863 32.718 31.823 0.053 0.000 1.043 392 V HN 0.539 nan 8.190 nan 0.000 0.453 393 P HA 0.305 nan 4.420 nan 0.000 0.278 393 P C -0.052 177.277 177.300 0.048 0.000 1.258 393 P CA -0.548 62.572 63.100 0.032 0.000 0.811 393 P CB 0.255 31.972 31.700 0.028 0.000 1.063 394 N N -2.683 116.047 118.700 0.051 0.000 2.699 394 N HA -0.163 4.579 4.740 0.002 0.000 0.256 394 N C -0.463 175.108 175.510 0.103 0.000 0.993 394 N CA 0.892 53.981 53.050 0.066 0.000 0.759 394 N CB -1.552 36.967 38.487 0.052 0.000 0.906 394 N HN 0.401 nan 8.380 nan 0.000 0.541 395 T N 0.191 114.811 114.554 0.109 0.000 2.918 395 T HA 0.570 4.922 4.350 0.002 0.000 0.286 395 T C -0.613 174.189 174.700 0.170 0.000 1.026 395 T CA -0.752 61.440 62.100 0.154 0.000 1.031 395 T CB 1.144 70.085 68.868 0.121 0.000 1.046 395 T HN 0.222 nan 8.240 nan 0.000 0.479 396 L N 5.444 126.810 121.223 0.237 0.000 2.281 396 L HA 0.615 4.957 4.340 0.002 0.000 0.285 396 L C -1.041 175.899 176.870 0.118 0.000 1.074 396 L CA -0.043 54.896 54.840 0.165 0.000 0.817 396 L CB 0.548 42.656 42.059 0.080 0.000 1.168 396 L HN 0.363 nan 8.230 nan 0.000 0.434 397 V N 4.991 124.974 119.914 0.115 0.000 2.409 397 V HA 0.532 4.653 4.120 0.002 0.000 0.291 397 V C -0.234 175.990 176.094 0.215 0.000 1.020 397 V CA -0.697 61.696 62.300 0.153 0.000 0.848 397 V CB 1.369 33.257 31.823 0.108 0.000 0.990 397 V HN 0.768 nan 8.190 nan 0.000 0.430 398 E N 4.691 124.964 120.200 0.121 0.000 2.238 398 E HA 0.823 5.175 4.350 0.002 0.000 0.267 398 E C -0.857 175.644 176.600 -0.165 0.000 0.887 398 E CA -0.853 55.581 56.400 0.057 0.000 0.769 398 E CB 2.488 32.254 29.700 0.109 0.000 1.187 398 E HN 0.765 nan 8.360 nan 0.000 0.416 399 M N 0.323 119.723 119.600 -0.334 0.000 2.575 399 M HA 0.762 5.243 4.480 0.002 0.000 0.284 399 M C -1.831 174.390 176.300 -0.132 0.000 1.253 399 M CA -0.725 54.194 55.300 -0.634 0.000 0.861 399 M CB 1.333 33.032 32.600 -1.501 0.000 1.733 399 M HN 0.570 nan 8.290 nan 0.000 0.462 400 W N 0.455 121.580 121.300 -0.291 0.000 3.213 400 W HA 0.841 5.503 4.660 0.003 0.000 0.318 400 W C -1.853 174.670 176.519 0.007 0.000 1.248 400 W CA -0.426 56.844 57.345 -0.126 0.000 1.187 400 W CB 0.844 30.256 29.460 -0.080 0.000 1.403 400 W HN 1.184 nan 8.180 nan 0.000 0.556 401 Q N 1.557 121.449 119.800 0.153 0.000 2.782 401 Q HA 0.784 5.125 4.340 0.002 0.000 0.308 401 Q C -1.309 174.541 176.000 -0.250 0.000 0.883 401 Q CA -1.185 54.592 55.803 -0.042 0.000 0.755 401 Q CB 1.359 30.014 28.738 -0.138 0.000 1.454 401 Q HN 0.942 nan 8.270 nan 0.000 0.452 402 A N 0.930 123.305 122.820 -0.742 0.000 2.240 402 A HA 0.602 4.924 4.320 0.002 0.000 0.292 402 A C -0.180 177.248 177.584 -0.261 0.000 1.121 402 A CA -0.013 51.545 52.037 -0.797 0.000 0.851 402 A CB -0.034 18.386 19.000 -0.967 0.000 1.167 402 A HN 0.827 nan 8.150 nan 0.000 0.503 403 N N -0.881 117.698 118.700 -0.202 0.000 2.374 403 N HA 0.376 5.118 4.740 0.002 0.000 0.284 403 N C 0.855 176.164 175.510 -0.336 0.000 1.280 403 N CA 0.257 53.096 53.050 -0.351 0.000 0.963 403 N CB -0.024 38.328 38.487 -0.224 0.000 1.141 403 N HN 0.606 nan 8.380 nan 0.000 0.565 404 A N -1.505 121.097 122.820 -0.363 0.000 2.070 404 A HA 0.078 4.400 4.320 0.002 0.000 0.220 404 A C 1.819 179.327 177.584 -0.127 0.000 1.159 404 A CA 1.549 53.435 52.037 -0.253 0.000 0.656 404 A CB -1.400 17.455 19.000 -0.242 0.000 0.800 404 A HN 0.810 nan 8.150 nan 0.000 0.453 405 G N -2.174 106.583 108.800 -0.071 0.000 2.939 405 G HA2 0.377 4.338 3.960 0.002 0.000 0.210 405 G HA3 0.377 4.338 3.960 0.002 0.000 0.210 405 G C 1.050 176.062 174.900 0.186 0.000 1.160 405 G CA 0.466 45.591 45.100 0.042 0.000 0.770 405 G HN 1.600 nan 8.290 nan 0.000 0.543 406 G N -0.522 108.338 108.800 0.099 0.000 2.142 406 G HA2 -0.219 3.743 3.960 0.002 0.000 0.225 406 G HA3 -0.219 3.743 3.960 0.002 0.000 0.225 406 G C 0.184 175.263 174.900 0.298 0.000 1.015 406 G CA 0.140 45.350 45.100 0.183 0.000 0.716 406 G HN 0.654 nan 8.290 nan 0.000 0.508 407 R N -0.200 120.392 120.500 0.152 0.000 2.346 407 R HA 0.693 5.034 4.340 0.002 0.000 0.311 407 R C -0.554 175.764 176.300 0.031 0.000 0.983 407 R CA -0.974 55.248 56.100 0.203 0.000 0.880 407 R CB 0.294 30.683 30.300 0.148 0.000 1.100 407 R HN 0.158 nan 8.270 nan 0.000 0.453 408 Y N 2.259 122.609 120.300 0.083 0.000 2.334 408 Y HA 0.364 4.915 4.550 0.002 0.000 0.328 408 Y C 0.812 176.756 175.900 0.074 0.000 1.130 408 Y CA -0.408 57.716 58.100 0.040 0.000 1.163 408 Y CB 1.363 39.800 38.460 -0.038 0.000 1.207 408 Y HN 0.385 nan 8.280 nan 0.000 0.471 409 R N 4.028 124.655 120.500 0.212 0.000 3.266 409 R HA 0.114 4.455 4.340 0.002 0.000 0.224 409 R C -1.290 175.104 176.300 0.157 0.000 1.525 409 R CA 0.120 56.282 56.100 0.103 0.000 1.364 409 R CB -0.556 29.709 30.300 -0.058 0.000 1.276 409 R HN 0.669 nan 8.270 nan 0.000 0.660 410 H N 1.741 120.855 119.070 0.074 0.000 3.029 410 H HA 0.129 4.686 4.556 0.003 0.000 0.358 410 H C -0.036 175.316 175.328 0.040 0.000 1.129 410 H CA -0.630 55.436 56.048 0.029 0.000 1.230 410 H CB 1.411 31.165 29.762 -0.013 0.000 1.827 410 H HN 0.305 nan 8.280 nan 0.000 0.530 411 K N 2.388 122.864 120.400 0.125 0.000 2.052 411 K HA -0.237 4.085 4.320 0.002 0.000 0.215 411 K C 1.207 177.960 176.600 0.256 0.000 1.053 411 K CA 2.258 58.632 56.287 0.145 0.000 0.934 411 K CB -0.106 32.413 32.500 0.033 0.000 0.717 411 K HN 0.565 nan 8.250 nan 0.000 0.450 412 N N 0.890 119.864 118.700 0.458 0.000 2.520 412 N HA -0.106 4.635 4.740 0.002 0.000 0.185 412 N C 0.010 175.600 175.510 0.134 0.000 1.068 412 N CA -0.006 53.163 53.050 0.198 0.000 0.911 412 N CB -0.023 38.513 38.487 0.082 0.000 0.961 412 N HN 0.163 nan 8.380 nan 0.000 0.446 413 D N 0.797 121.306 120.400 0.182 0.000 2.352 413 D HA 0.087 4.729 4.640 0.002 0.000 0.245 413 D C 0.380 176.817 176.300 0.228 0.000 1.224 413 D CA -0.155 53.980 54.000 0.225 0.000 0.879 413 D CB 0.513 41.478 40.800 0.274 0.000 1.057 413 D HN -0.083 nan 8.370 nan 0.000 0.491 414 R N 3.045 123.682 120.500 0.228 0.000 2.393 414 R HA 0.034 4.375 4.340 0.002 0.000 0.244 414 R C -0.091 176.338 176.300 0.216 0.000 0.920 414 R CA -0.539 55.668 56.100 0.178 0.000 1.076 414 R CB -0.896 29.480 30.300 0.127 0.000 1.119 414 R HN 0.462 nan 8.270 nan 0.000 0.524 415 Y N 2.953 123.340 120.300 0.144 0.000 2.597 415 Y HA -0.081 4.471 4.550 0.003 0.000 0.336 415 Y C 1.753 177.709 175.900 0.093 0.000 1.216 415 Y CA -0.565 57.594 58.100 0.099 0.000 1.463 415 Y CB 0.831 39.372 38.460 0.135 0.000 1.303 415 Y HN 0.009 nan 8.280 nan 0.000 0.576 416 L N 3.546 124.564 121.223 -0.342 0.000 2.362 416 L HA 0.145 4.486 4.340 0.002 0.000 0.219 416 L C 0.720 177.321 176.870 -0.449 0.000 1.134 416 L CA 1.186 55.826 54.840 -0.334 0.000 0.807 416 L CB -1.697 40.249 42.059 -0.188 0.000 0.927 416 L HN 0.672 nan 8.230 nan 0.000 0.447 417 A N 2.540 124.860 122.820 -0.834 0.000 2.477 417 A HA 0.450 4.772 4.320 0.002 0.000 0.246 417 A C -2.081 175.407 177.584 -0.160 0.000 1.078 417 A CA -0.925 50.861 52.037 -0.419 0.000 0.770 417 A CB -0.640 18.174 19.000 -0.310 0.000 1.011 417 A HN 0.316 nan 8.150 nan 0.000 0.494 418 P HA 0.320 nan 4.420 nan 0.000 0.276 418 P C -0.450 176.849 177.300 -0.002 0.000 1.244 418 P CA -0.287 62.794 63.100 -0.032 0.000 0.801 418 P CB 0.625 32.309 31.700 -0.027 0.000 1.006 419 L N 1.017 122.251 121.223 0.019 0.000 2.439 419 L HA 0.261 4.602 4.340 0.002 0.000 0.261 419 L C 0.963 177.849 176.870 0.026 0.000 1.153 419 L CA -0.118 54.740 54.840 0.030 0.000 0.808 419 L CB 0.219 42.303 42.059 0.040 0.000 1.126 419 L HN 0.368 nan 8.230 nan 0.000 0.460 420 D N 2.689 123.109 120.400 0.032 0.000 2.392 420 D HA 0.195 4.837 4.640 0.002 0.000 0.228 420 D C -1.715 174.637 176.300 0.086 0.000 1.074 420 D CA -2.089 51.940 54.000 0.047 0.000 0.838 420 D CB 1.813 42.631 40.800 0.030 0.000 1.067 420 D HN 0.165 nan 8.370 nan 0.000 0.511 421 P HA -0.127 nan 4.420 nan 0.000 0.220 421 P C -0.022 177.460 177.300 0.303 0.000 1.144 421 P CA 1.009 64.221 63.100 0.188 0.000 0.800 421 P CB 0.259 32.038 31.700 0.132 0.000 0.772 422 N N -1.914 116.933 118.700 0.245 0.000 2.273 422 N HA 0.185 4.927 4.740 0.002 0.000 0.231 422 N C -0.676 175.040 175.510 0.343 0.000 1.134 422 N CA -0.268 52.978 53.050 0.327 0.000 0.856 422 N CB -0.048 38.560 38.487 0.201 0.000 1.068 422 N HN 0.066 nan 8.380 nan 0.000 0.510 423 F N -0.460 119.431 119.950 -0.099 0.000 2.539 423 F HA 0.577 5.106 4.527 0.002 0.000 0.318 423 F C 0.939 176.248 175.800 -0.819 0.000 1.135 423 F CA -0.942 56.880 58.000 -0.296 0.000 0.915 423 F CB 1.381 40.278 39.000 -0.172 0.000 1.176 423 F HN -0.062 nan 8.300 nan 0.000 0.440 424 G N 1.937 109.948 108.800 -1.316 0.000 2.564 424 G HA2 0.373 4.335 3.960 0.002 0.000 0.212 424 G HA3 0.373 4.335 3.960 0.002 0.000 0.212 424 G C 0.966 175.342 174.900 -0.873 0.000 1.199 424 G CA 0.312 44.754 45.100 -1.097 0.000 0.832 424 G HN 1.722 nan 8.290 nan 0.000 0.565 425 G N -1.564 106.583 108.800 -1.087 0.000 2.143 425 G HA2 -0.033 3.929 3.960 0.002 0.000 0.175 425 G HA3 -0.033 3.929 3.960 0.002 0.000 0.175 425 G C -0.190 174.584 174.900 -0.211 0.000 1.004 425 G CA 0.022 44.751 45.100 -0.619 0.000 0.671 425 G HN 1.029 nan 8.290 nan 0.000 0.512 426 V N -0.199 119.600 119.914 -0.192 0.000 2.604 426 V HA 0.966 5.087 4.120 0.002 0.000 0.305 426 V C 0.616 176.677 176.094 -0.055 0.000 1.043 426 V CA -0.026 62.237 62.300 -0.062 0.000 0.888 426 V CB 1.792 33.595 31.823 -0.032 0.000 0.995 426 V HN 1.136 nan 8.190 nan 0.000 0.429 427 G N 3.434 112.194 108.800 -0.067 0.000 2.690 427 G HA2 0.843 4.805 3.960 0.002 0.000 0.293 427 G HA3 0.843 4.805 3.960 0.002 0.000 0.293 427 G C -1.409 173.577 174.900 0.144 0.000 1.399 427 G CA -1.018 44.106 45.100 0.040 0.000 0.890 427 G HN 0.853 nan 8.290 nan 0.000 0.485 428 R N -1.553 119.202 120.500 0.426 0.000 2.668 428 R HA 0.794 5.135 4.340 0.002 0.000 0.272 428 R C -1.389 175.128 176.300 0.362 0.000 1.019 428 R CA -0.852 55.490 56.100 0.404 0.000 0.894 428 R CB 1.530 31.994 30.300 0.272 0.000 1.228 428 R HN 0.865 nan 8.270 nan 0.000 0.460 429 C N 2.686 122.069 119.300 0.138 0.000 2.811 429 C HA 0.571 5.032 4.460 0.002 0.000 0.352 429 C C -1.335 173.510 174.990 -0.241 0.000 1.098 429 C CA -0.751 58.133 59.018 -0.225 0.000 1.295 429 C CB 1.319 28.759 27.740 -0.500 0.000 1.758 429 C HN 0.920 nan 8.230 nan 0.000 0.488 430 L N 5.501 126.446 121.223 -0.463 0.000 2.326 430 L HA 0.609 4.951 4.340 0.002 0.000 0.278 430 L C 1.149 177.949 176.870 -0.118 0.000 1.092 430 L CA 0.800 55.485 54.840 -0.259 0.000 0.810 430 L CB 1.743 43.556 42.059 -0.410 0.000 1.153 430 L HN 0.942 nan 8.230 nan 0.000 0.439 431 T N 0.209 114.764 114.554 0.002 0.000 2.860 431 T HA 0.329 4.681 4.350 0.002 0.000 0.299 431 T C -0.026 174.689 174.700 0.025 0.000 1.045 431 T CA -0.606 61.524 62.100 0.050 0.000 1.071 431 T CB 0.629 69.553 68.868 0.094 0.000 0.985 431 T HN 0.675 nan 8.240 nan 0.000 0.537 432 D N 0.390 120.818 120.400 0.048 0.000 2.506 432 D HA 0.263 4.905 4.640 0.002 0.000 0.272 432 D C 1.287 177.617 176.300 0.051 0.000 1.214 432 D CA -0.861 53.166 54.000 0.046 0.000 1.067 432 D CB -0.061 40.778 40.800 0.064 0.000 1.117 432 D HN 0.385 nan 8.370 nan 0.000 0.578 433 S N -1.121 114.610 115.700 0.052 0.000 2.440 433 S HA -0.137 4.334 4.470 0.002 0.000 0.240 433 S C 0.819 175.446 174.600 0.045 0.000 1.014 433 S CA 1.084 59.311 58.200 0.045 0.000 0.980 433 S CB -0.284 62.941 63.200 0.043 0.000 0.775 433 S HN 0.492 nan 8.310 nan 0.000 0.499 434 D N -0.311 120.135 120.400 0.076 0.000 2.369 434 D HA 0.245 4.887 4.640 0.002 0.000 0.211 434 D C 1.319 177.524 176.300 -0.159 0.000 1.077 434 D CA 0.542 54.567 54.000 0.042 0.000 0.842 434 D CB 0.619 41.568 40.800 0.249 0.000 0.947 434 D HN 0.476 nan 8.370 nan 0.000 0.509 435 G N 0.893 109.627 108.800 -0.111 0.000 2.157 435 G HA2 -0.281 3.680 3.960 0.002 0.000 0.248 435 G HA3 -0.281 3.680 3.960 0.002 0.000 0.248 435 G C -0.051 174.712 174.900 -0.228 0.000 0.979 435 G CA -0.200 44.799 45.100 -0.167 0.000 0.650 435 G HN 0.253 nan 8.290 nan 0.000 0.529 436 Y N 0.130 120.444 120.300 0.024 0.000 2.301 436 Y HA 0.608 5.160 4.550 0.002 0.000 0.325 436 Y C 0.652 176.561 175.900 0.014 0.000 1.203 436 Y CA -0.274 57.812 58.100 -0.023 0.000 1.255 436 Y CB 0.739 39.156 38.460 -0.072 0.000 1.232 436 Y HN 0.452 nan 8.280 nan 0.000 0.501 437 Y N -1.137 119.243 120.300 0.134 0.000 2.609 437 Y HA 0.839 5.390 4.550 0.002 0.000 0.342 437 Y C -0.992 174.888 175.900 -0.034 0.000 1.058 437 Y CA -1.508 56.574 58.100 -0.031 0.000 1.055 437 Y CB 1.751 40.190 38.460 -0.036 0.000 1.292 437 Y HN 0.501 nan 8.280 nan 0.000 0.476 438 S N 1.069 116.708 115.700 -0.102 0.000 2.543 438 S HA 0.800 5.271 4.470 0.002 0.000 0.274 438 S C -2.012 172.505 174.600 -0.140 0.000 1.149 438 S CA -0.710 57.454 58.200 -0.060 0.000 0.866 438 S CB 1.208 64.392 63.200 -0.026 0.000 1.111 438 S HN 0.667 nan 8.310 nan 0.000 0.457 439 F N 0.736 120.888 119.950 0.336 0.000 2.613 439 F HA 0.720 5.248 4.527 0.002 0.000 0.314 439 F C 0.158 176.071 175.800 0.188 0.000 1.075 439 F CA -0.706 57.458 58.000 0.274 0.000 0.945 439 F CB 2.203 41.353 39.000 0.250 0.000 1.310 439 F HN 0.766 nan 8.300 nan 0.000 0.467 440 R N 1.362 122.058 120.500 0.327 0.000 2.513 440 R HA 0.713 5.054 4.340 0.002 0.000 0.301 440 R C -1.196 175.217 176.300 0.189 0.000 0.968 440 R CA 0.024 56.243 56.100 0.199 0.000 0.872 440 R CB 2.012 32.371 30.300 0.099 0.000 1.177 440 R HN 0.901 nan 8.270 nan 0.000 0.444 441 T N 2.868 117.532 114.554 0.183 0.000 2.630 441 T HA 0.518 4.869 4.350 0.002 0.000 0.300 441 T C -1.453 173.308 174.700 0.101 0.000 1.261 441 T CA -0.542 61.672 62.100 0.189 0.000 1.060 441 T CB 0.733 69.716 68.868 0.192 0.000 1.670 441 T HN 0.525 nan 8.240 nan 0.000 0.473 442 I N -0.035 120.543 120.570 0.012 0.000 2.603 442 I HA 0.691 4.862 4.170 0.002 0.000 0.300 442 I C -0.279 175.722 176.117 -0.193 0.000 1.017 442 I CA -1.038 60.176 61.300 -0.143 0.000 1.098 442 I CB 1.449 39.276 38.000 -0.289 0.000 1.279 442 I HN 0.579 nan 8.210 nan 0.000 0.437 443 K N 5.799 126.063 120.400 -0.226 0.000 2.412 443 K HA 0.310 4.632 4.320 0.002 0.000 0.284 443 K C -2.249 174.127 176.600 -0.373 0.000 1.046 443 K CA -1.350 54.712 56.287 -0.376 0.000 0.999 443 K CB 0.416 32.614 32.500 -0.502 0.000 0.941 443 K HN 0.528 nan 8.250 nan 0.000 0.474 444 P HA 0.082 nan 4.420 nan 0.000 0.272 444 P C -0.259 176.890 177.300 -0.252 0.000 1.223 444 P CA -0.349 62.570 63.100 -0.302 0.000 0.784 444 P CB 1.043 32.567 31.700 -0.292 0.000 0.923 445 G N 1.745 110.445 108.800 -0.167 0.000 2.502 445 G HA2 0.529 4.490 3.960 0.002 0.000 0.305 445 G HA3 0.529 4.490 3.960 0.002 0.000 0.305 445 G C -2.684 172.247 174.900 0.051 0.000 1.190 445 G CA -1.620 43.450 45.100 -0.051 0.000 0.933 445 G HN 0.305 nan 8.290 nan 0.000 0.503 446 P HA 0.193 nan 4.420 nan 0.000 0.270 446 P C -1.357 176.187 177.300 0.407 0.000 1.223 446 P CA -0.010 63.262 63.100 0.287 0.000 0.785 446 P CB 0.453 32.316 31.700 0.272 0.000 0.923 447 Y N 2.102 122.555 120.300 0.254 0.000 2.406 447 Y HA 0.469 5.020 4.550 0.002 0.000 0.340 447 Y C -2.799 173.017 175.900 -0.141 0.000 0.975 447 Y CA -2.836 55.274 58.100 0.017 0.000 1.056 447 Y CB 1.829 40.354 38.460 0.108 0.000 1.210 447 Y HN 0.262 nan 8.280 nan 0.000 0.448 448 P HA 0.196 nan 4.420 nan 0.000 0.279 448 P C -1.247 175.489 177.300 -0.940 0.000 1.239 448 P CA 0.171 62.358 63.100 -1.522 0.000 0.789 448 P CB 0.853 31.343 31.700 -2.015 0.000 0.933 449 W N 1.911 122.749 121.300 -0.771 0.000 3.167 449 W HA 0.438 5.099 4.660 0.002 0.000 0.324 449 W C -1.019 175.338 176.519 -0.270 0.000 1.230 449 W CA -1.307 55.786 57.345 -0.420 0.000 1.184 449 W CB 0.572 29.952 29.460 -0.133 0.000 1.414 449 W HN 0.211 nan 8.180 nan 0.000 0.551 450 R N 3.037 123.415 120.500 -0.204 0.000 2.878 450 R HA 0.069 4.411 4.340 0.002 0.000 0.239 450 R C -0.143 175.907 176.300 -0.417 0.000 1.515 450 R CA 0.278 56.207 56.100 -0.285 0.000 1.210 450 R CB -0.061 30.169 30.300 -0.117 0.000 1.209 450 R HN 0.510 nan 8.270 nan 0.000 0.610 451 N N 0.480 118.748 118.700 -0.719 0.000 2.927 451 N HA 0.165 4.907 4.740 0.002 0.000 0.156 451 N C 0.532 175.791 175.510 -0.418 0.000 1.474 451 N CA 0.258 52.882 53.050 -0.710 0.000 1.124 451 N CB 0.173 37.845 38.487 -1.359 0.000 1.132 451 N HN 0.345 nan 8.380 nan 0.000 0.444 452 G N -0.245 108.301 108.800 -0.424 0.000 2.621 452 G HA2 0.290 4.251 3.960 0.002 0.000 0.271 452 G HA3 0.290 4.251 3.960 0.002 0.000 0.271 452 G C -1.816 172.941 174.900 -0.238 0.000 1.236 452 G CA -0.657 44.302 45.100 -0.234 0.000 0.958 452 G HN 0.332 nan 8.290 nan 0.000 0.512 453 P HA 0.002 nan 4.420 nan 0.000 0.226 453 P C 0.491 177.726 177.300 -0.109 0.000 1.153 453 P CA 1.008 64.037 63.100 -0.119 0.000 0.777 453 P CB 0.371 32.031 31.700 -0.067 0.000 0.794 454 N N -0.364 118.282 118.700 -0.089 0.000 2.646 454 N HA 0.073 4.814 4.740 0.002 0.000 0.296 454 N C -1.424 174.117 175.510 0.052 0.000 1.886 454 N CA -0.175 52.883 53.050 0.014 0.000 0.855 454 N CB -0.259 38.296 38.487 0.114 0.000 1.336 454 N HN -0.275 nan 8.380 nan 0.000 0.496 455 D N 0.260 120.543 120.400 -0.195 0.000 2.210 455 D HA 0.355 4.996 4.640 0.002 0.000 0.249 455 D C -0.678 175.532 176.300 -0.149 0.000 1.078 455 D CA 0.329 54.236 54.000 -0.156 0.000 0.875 455 D CB 0.637 41.096 40.800 -0.570 0.000 1.175 455 D HN 0.222 nan 8.370 nan 0.000 0.440 456 W N 2.042 123.476 121.300 0.224 0.000 2.900 456 W HA 0.324 4.986 4.660 0.002 0.000 0.336 456 W C 0.130 176.815 176.519 0.277 0.000 1.064 456 W CA -0.902 56.595 57.345 0.253 0.000 1.237 456 W CB 1.122 30.637 29.460 0.092 0.000 1.391 456 W HN -0.095 nan 8.180 nan 0.000 0.468 457 R N 2.876 123.606 120.500 0.383 0.000 2.438 457 R HA 0.319 4.661 4.340 0.002 0.000 0.287 457 R C -2.225 174.239 176.300 0.275 0.000 1.077 457 R CA -2.193 53.985 56.100 0.130 0.000 1.034 457 R CB -0.082 30.216 30.300 -0.004 0.000 0.993 457 R HN 0.106 nan 8.270 nan 0.000 0.459 458 P HA 0.046 nan 4.420 nan 0.000 0.272 458 P C -0.688 176.858 177.300 0.410 0.000 1.240 458 P CA -0.284 62.954 63.100 0.229 0.000 0.791 458 P CB 0.476 32.242 31.700 0.111 0.000 0.978 459 A N 2.472 125.472 122.820 0.299 0.000 2.546 459 A HA 0.307 4.628 4.320 0.002 0.000 0.243 459 A C 0.334 178.163 177.584 0.407 0.000 1.063 459 A CA 0.630 52.798 52.037 0.219 0.000 0.757 459 A CB -0.805 18.203 19.000 0.014 0.000 0.991 459 A HN 0.783 nan 8.150 nan 0.000 0.503 460 H N -0.192 118.945 119.070 0.111 0.000 3.042 460 H HA 0.616 5.173 4.556 0.002 0.000 0.346 460 H C -1.851 173.333 175.328 -0.239 0.000 1.294 460 H CA -1.154 54.813 56.048 -0.135 0.000 1.141 460 H CB 0.809 30.347 29.762 -0.374 0.000 1.872 460 H HN 0.452 nan 8.280 nan 0.000 0.541 461 I N 2.282 122.622 120.570 -0.383 0.000 2.433 461 I HA 0.204 4.375 4.170 0.002 0.000 0.292 461 I C 0.049 175.872 176.117 -0.490 0.000 1.001 461 I CA -0.709 60.364 61.300 -0.379 0.000 1.119 461 I CB 1.676 39.549 38.000 -0.211 0.000 1.289 461 I HN 0.430 nan 8.210 nan 0.000 0.438 462 H N 5.550 124.203 119.070 -0.696 0.000 2.548 462 H HA 0.388 4.946 4.556 0.003 0.000 0.331 462 H C -1.132 173.599 175.328 -0.995 0.000 1.093 462 H CA 0.203 55.637 56.048 -1.023 0.000 1.367 462 H CB 1.378 29.855 29.762 -2.143 0.000 1.455 462 H HN 0.290 nan 8.280 nan 0.000 0.519 463 F N -0.134 119.473 119.950 -0.572 0.000 2.577 463 F HA 0.480 5.009 4.527 0.003 0.000 0.318 463 F C 0.550 176.315 175.800 -0.059 0.000 1.065 463 F CA -0.655 57.180 58.000 -0.275 0.000 0.929 463 F CB 2.460 41.386 39.000 -0.123 0.000 1.237 463 F HN 0.553 nan 8.300 nan 0.000 0.468 464 G N 2.447 111.395 108.800 0.247 0.000 2.707 464 G HA2 0.678 4.640 3.960 0.002 0.000 0.299 464 G HA3 0.678 4.640 3.960 0.002 0.000 0.299 464 G C -1.986 173.037 174.900 0.204 0.000 1.442 464 G CA -0.496 44.757 45.100 0.256 0.000 1.009 464 G HN 0.364 nan 8.290 nan 0.000 0.515 465 I N 1.732 122.406 120.570 0.174 0.000 2.466 465 I HA 0.296 4.467 4.170 0.002 0.000 0.289 465 I C 1.281 177.474 176.117 0.127 0.000 1.026 465 I CA -0.666 60.721 61.300 0.146 0.000 1.078 465 I CB 2.047 40.123 38.000 0.128 0.000 1.249 465 I HN 0.552 nan 8.210 nan 0.000 0.429 466 S N 4.111 119.899 115.700 0.146 0.000 2.335 466 S HA 0.356 4.827 4.470 0.002 0.000 0.217 466 S C 1.167 175.837 174.600 0.117 0.000 1.032 466 S CA 0.521 58.825 58.200 0.174 0.000 0.985 466 S CB -0.765 62.638 63.200 0.337 0.000 0.896 466 S HN 1.490 nan 8.310 nan 0.000 0.445 467 G N 1.874 110.745 108.800 0.118 0.000 2.741 467 G HA2 -0.145 3.817 3.960 0.002 0.000 0.222 467 G HA3 -0.145 3.817 3.960 0.002 0.000 0.222 467 G C -1.998 172.943 174.900 0.068 0.000 1.364 467 G CA -0.205 44.943 45.100 0.079 0.000 0.866 467 G HN 0.393 nan 8.290 nan 0.000 0.555 468 P HA 0.136 nan 4.420 nan 0.000 0.229 468 P C 0.775 178.093 177.300 0.029 0.000 1.160 468 P CA 1.848 65.001 63.100 0.089 0.000 0.777 468 P CB 0.128 31.961 31.700 0.221 0.000 0.814 469 S N -1.088 114.549 115.700 -0.106 0.000 2.625 469 S HA 0.368 4.839 4.470 0.002 0.000 0.271 469 S C 0.849 175.341 174.600 -0.180 0.000 1.161 469 S CA -0.750 57.349 58.200 -0.169 0.000 0.820 469 S CB 0.372 63.372 63.200 -0.333 0.000 1.137 469 S HN -0.025 nan 8.310 nan 0.000 0.470 470 I N -1.142 119.350 120.570 -0.130 0.000 3.001 470 I HA 0.260 4.431 4.170 0.002 0.000 0.268 470 I C 2.044 178.080 176.117 -0.135 0.000 1.267 470 I CA 0.965 62.214 61.300 -0.086 0.000 1.472 470 I CB -0.594 37.381 38.000 -0.041 0.000 1.089 470 I HN 0.658 nan 8.210 nan 0.000 0.468 471 A N 1.901 124.569 122.820 -0.254 0.000 1.968 471 A HA -0.118 4.204 4.320 0.002 0.000 0.217 471 A C 2.439 179.846 177.584 -0.295 0.000 1.169 471 A CA 1.991 53.855 52.037 -0.288 0.000 0.638 471 A CB -1.043 17.706 19.000 -0.417 0.000 0.812 471 A HN 0.624 nan 8.150 nan 0.000 0.446 472 T N -2.308 112.030 114.554 -0.361 0.000 3.057 472 T HA 0.114 4.465 4.350 0.002 0.000 0.254 472 T C 0.899 175.558 174.700 -0.068 0.000 1.094 472 T CA 0.519 62.495 62.100 -0.205 0.000 1.088 472 T CB -0.394 68.349 68.868 -0.210 0.000 0.934 472 T HN 0.363 nan 8.240 nan 0.000 0.497 473 K N 1.492 121.861 120.400 -0.052 0.000 2.527 473 K HA 0.294 4.616 4.320 0.002 0.000 0.278 473 K C -0.750 175.868 176.600 0.029 0.000 0.981 473 K CA -0.210 56.087 56.287 0.016 0.000 1.009 473 K CB 0.070 32.588 32.500 0.030 0.000 0.895 473 K HN 0.366 nan 8.250 nan 0.000 0.493 474 L N 4.509 125.774 121.223 0.070 0.000 2.545 474 L HA 0.548 4.890 4.340 0.002 0.000 0.258 474 L C -1.766 175.180 176.870 0.127 0.000 0.942 474 L CA -0.479 54.413 54.840 0.087 0.000 0.855 474 L CB 1.641 43.761 42.059 0.102 0.000 1.374 474 L HN 0.804 nan 8.230 nan 0.000 0.411 475 I N 2.942 123.591 120.570 0.133 0.000 2.474 475 I HA 0.711 4.882 4.170 0.002 0.000 0.294 475 I C -0.205 175.995 176.117 0.140 0.000 1.005 475 I CA -0.184 61.218 61.300 0.171 0.000 1.113 475 I CB 2.221 40.352 38.000 0.217 0.000 1.289 475 I HN 0.747 nan 8.210 nan 0.000 0.436 476 T N 4.177 118.802 114.554 0.119 0.000 2.645 476 T HA 0.466 4.817 4.350 0.002 0.000 0.300 476 T C -1.844 172.807 174.700 -0.081 0.000 1.210 476 T CA -0.488 61.644 62.100 0.052 0.000 1.034 476 T CB 1.785 70.711 68.868 0.096 0.000 1.537 476 T HN 0.591 nan 8.240 nan 0.000 0.492 477 Q N 0.984 120.642 119.800 -0.236 0.000 2.359 477 Q HA 0.594 4.936 4.340 0.002 0.000 0.274 477 Q C -1.370 174.120 176.000 -0.850 0.000 1.074 477 Q CA -0.727 54.731 55.803 -0.575 0.000 0.810 477 Q CB 3.045 31.336 28.738 -0.744 0.000 1.342 477 Q HN 0.638 nan 8.270 nan 0.000 0.427 478 L N 1.998 122.613 121.223 -1.014 0.000 2.307 478 L HA 0.568 4.910 4.340 0.002 0.000 0.282 478 L C -1.649 174.479 176.870 -1.237 0.000 1.051 478 L CA -0.471 53.586 54.840 -1.304 0.000 0.804 478 L CB 0.605 41.786 42.059 -1.463 0.000 1.197 478 L HN 0.604 nan 8.230 nan 0.000 0.431 479 Y N 2.991 122.940 120.300 -0.585 0.000 2.598 479 Y HA 0.541 5.093 4.550 0.003 0.000 0.340 479 Y C -0.742 174.818 175.900 -0.565 0.000 1.038 479 Y CA -0.702 57.157 58.100 -0.402 0.000 1.100 479 Y CB 1.549 39.908 38.460 -0.168 0.000 1.281 479 Y HN 0.348 nan 8.280 nan 0.000 0.488 480 F N 0.244 120.201 119.950 0.012 0.000 2.436 480 F HA 0.299 4.827 4.527 0.002 0.000 0.340 480 F C 0.454 176.289 175.800 0.059 0.000 1.113 480 F CA -1.222 56.736 58.000 -0.069 0.000 1.022 480 F CB 1.165 40.022 39.000 -0.239 0.000 1.128 480 F HN 0.450 nan 8.300 nan 0.000 0.466 481 E N 1.605 121.983 120.200 0.296 0.000 2.608 481 E HA 0.199 4.550 4.350 0.002 0.000 0.259 481 E C 1.250 177.969 176.600 0.198 0.000 0.951 481 E CA 1.309 57.849 56.400 0.234 0.000 0.945 481 E CB 0.185 30.054 29.700 0.281 0.000 0.916 481 E HN 0.916 nan 8.360 nan 0.000 0.477 482 G N 4.082 112.958 108.800 0.127 0.000 2.234 482 G HA2 -0.327 3.635 3.960 0.002 0.000 0.260 482 G HA3 -0.327 3.635 3.960 0.002 0.000 0.260 482 G C 0.148 175.089 174.900 0.068 0.000 0.987 482 G CA 0.191 45.343 45.100 0.087 0.000 0.625 482 G HN 0.750 nan 8.290 nan 0.000 0.532 483 D N 1.895 122.349 120.400 0.089 0.000 2.502 483 D HA 0.165 4.807 4.640 0.002 0.000 0.249 483 D C 0.097 176.412 176.300 0.025 0.000 1.188 483 D CA -0.595 53.444 54.000 0.064 0.000 0.890 483 D CB 1.151 42.018 40.800 0.112 0.000 1.140 483 D HN 0.283 nan 8.370 nan 0.000 0.505 484 P HA -0.074 nan 4.420 nan 0.000 0.226 484 P C 1.636 178.927 177.300 -0.016 0.000 1.153 484 P CA 0.451 63.545 63.100 -0.009 0.000 0.777 484 P CB 0.339 32.029 31.700 -0.017 0.000 0.794 485 L N -1.045 120.174 121.223 -0.007 0.000 2.395 485 L HA -0.002 4.340 4.340 0.002 0.000 0.218 485 L C 2.569 179.419 176.870 -0.033 0.000 1.130 485 L CA 0.380 55.222 54.840 0.004 0.000 0.826 485 L CB -0.546 41.540 42.059 0.046 0.000 0.941 485 L HN -0.141 nan 8.230 nan 0.000 0.451 486 I N 0.944 121.468 120.570 -0.077 0.000 2.091 486 I HA -0.232 3.940 4.170 0.002 0.000 0.239 486 I C -0.243 175.775 176.117 -0.165 0.000 1.061 486 I CA 1.552 62.739 61.300 -0.188 0.000 1.317 486 I CB -1.594 36.297 38.000 -0.181 0.000 1.031 486 I HN 0.247 nan 8.210 nan 0.000 0.401 487 P HA -0.130 nan 4.420 nan 0.000 0.225 487 P C 1.455 178.723 177.300 -0.053 0.000 1.148 487 P CA 1.591 64.646 63.100 -0.075 0.000 0.779 487 P CB -0.075 31.596 31.700 -0.049 0.000 0.780 488 M N -1.948 117.630 119.600 -0.036 0.000 2.441 488 M HA 0.076 4.557 4.480 0.002 0.000 0.244 488 M C 0.826 177.140 176.300 0.023 0.000 1.122 488 M CA -0.052 55.248 55.300 0.001 0.000 1.041 488 M CB 0.031 32.647 32.600 0.026 0.000 1.438 488 M HN -0.114 nan 8.290 nan 0.000 0.484 489 C N 2.753 122.045 119.300 -0.012 0.000 2.499 489 C HA 0.219 4.680 4.460 0.002 0.000 0.386 489 C C -1.154 173.836 174.990 -0.000 0.000 1.293 489 C CA -1.489 57.538 59.018 0.014 0.000 1.884 489 C CB 0.452 28.134 27.740 -0.097 0.000 2.509 489 C HN 0.252 nan 8.230 nan 0.000 0.566 490 P HA -0.028 nan 4.420 nan 0.000 0.221 490 P C 1.354 178.659 177.300 0.008 0.000 1.150 490 P CA 1.342 64.495 63.100 0.088 0.000 0.800 490 P CB 0.078 31.884 31.700 0.177 0.000 0.787 491 I N -1.362 119.129 120.570 -0.131 0.000 2.286 491 I HA -0.166 4.006 4.170 0.002 0.000 0.245 491 I C 2.131 178.140 176.117 -0.180 0.000 1.104 491 I CA 1.084 62.184 61.300 -0.333 0.000 1.397 491 I CB -0.520 37.112 38.000 -0.612 0.000 1.072 491 I HN -0.183 nan 8.210 nan 0.000 0.417 492 V N 0.964 120.760 119.914 -0.196 0.000 2.295 492 V HA -0.275 3.846 4.120 0.002 0.000 0.246 492 V C 2.148 178.162 176.094 -0.133 0.000 1.049 492 V CA 1.799 63.968 62.300 -0.217 0.000 1.024 492 V CB -0.619 30.971 31.823 -0.388 0.000 0.648 492 V HN 0.377 nan 8.190 nan 0.000 0.447 493 K N 0.926 121.268 120.400 -0.097 0.000 2.574 493 K HA -0.081 4.241 4.320 0.002 0.000 0.193 493 K C 2.106 178.693 176.600 -0.022 0.000 1.035 493 K CA 1.143 57.397 56.287 -0.055 0.000 0.982 493 K CB -0.249 32.231 32.500 -0.032 0.000 0.795 493 K HN 0.668 nan 8.250 nan 0.000 0.491 494 S N 0.698 116.392 115.700 -0.009 0.000 2.442 494 S HA -0.073 4.399 4.470 0.002 0.000 0.236 494 S C 0.880 175.480 174.600 -0.000 0.000 1.007 494 S CA 0.434 58.657 58.200 0.038 0.000 0.965 494 S CB -0.390 62.864 63.200 0.091 0.000 0.773 494 S HN 0.166 nan 8.310 nan 0.000 0.504 495 I N 1.974 122.513 120.570 -0.052 0.000 2.301 495 I HA 0.329 4.501 4.170 0.002 0.000 0.292 495 I C 1.458 177.506 176.117 -0.114 0.000 1.046 495 I CA -0.348 60.886 61.300 -0.111 0.000 1.282 495 I CB 1.132 39.021 38.000 -0.186 0.000 1.409 495 I HN 0.187 nan 8.210 nan 0.000 0.484 496 A N 5.537 128.302 122.820 -0.093 0.000 1.877 496 A HA -0.195 4.126 4.320 0.002 0.000 0.216 496 A C 1.207 178.734 177.584 -0.095 0.000 1.186 496 A CA 1.148 53.145 52.037 -0.067 0.000 0.620 496 A CB -0.463 18.519 19.000 -0.030 0.000 0.822 496 A HN 0.819 nan 8.150 nan 0.000 0.443 497 N N 0.479 119.084 118.700 -0.159 0.000 2.411 497 N HA 0.180 4.921 4.740 0.002 0.000 0.259 497 N C -1.689 173.692 175.510 -0.215 0.000 1.103 497 N CA -1.575 51.374 53.050 -0.170 0.000 0.954 497 N CB 1.292 39.669 38.487 -0.183 0.000 1.085 497 N HN 0.065 nan 8.380 nan 0.000 0.485 498 P HA -0.156 nan 4.420 nan 0.000 0.219 498 P C 0.299 177.538 177.300 -0.103 0.000 1.146 498 P CA 1.308 64.348 63.100 -0.100 0.000 0.808 498 P CB 0.355 32.026 31.700 -0.049 0.000 0.779 499 E N 0.362 120.512 120.200 -0.083 0.000 2.106 499 E HA -0.083 4.268 4.350 0.002 0.000 0.192 499 E C 2.326 178.857 176.600 -0.115 0.000 0.984 499 E CA 1.451 57.852 56.400 0.002 0.000 0.806 499 E CB -0.935 28.881 29.700 0.193 0.000 0.750 499 E HN 0.207 nan 8.360 nan 0.000 0.458 500 A N 0.455 122.923 122.820 -0.586 0.000 1.930 500 A HA -0.135 4.186 4.320 0.002 0.000 0.217 500 A C 2.435 179.801 177.584 -0.364 0.000 1.175 500 A CA 1.161 52.636 52.037 -0.936 0.000 0.627 500 A CB -0.663 17.340 19.000 -1.661 0.000 0.815 500 A HN 0.143 nan 8.150 nan 0.000 0.443 501 V N 0.206 119.960 119.914 -0.266 0.000 2.287 501 V HA -0.305 3.816 4.120 0.002 0.000 0.248 501 V C 2.687 178.758 176.094 -0.038 0.000 1.053 501 V CA 2.104 64.324 62.300 -0.134 0.000 1.027 501 V CB -0.810 30.933 31.823 -0.133 0.000 0.646 501 V HN 0.547 nan 8.190 nan 0.000 0.447 502 Q N -0.212 119.571 119.800 -0.028 0.000 2.217 502 Q HA -0.278 4.063 4.340 0.002 0.000 0.209 502 Q C 2.210 178.250 176.000 0.068 0.000 0.988 502 Q CA 1.692 57.512 55.803 0.028 0.000 0.878 502 Q CB -0.439 28.322 28.738 0.038 0.000 0.909 502 Q HN 0.711 nan 8.270 nan 0.000 0.424 503 Q N -0.427 119.414 119.800 0.069 0.000 2.369 503 Q HA 0.008 4.350 4.340 0.002 0.000 0.206 503 Q C 1.627 177.715 176.000 0.148 0.000 0.963 503 Q CA 0.422 56.280 55.803 0.092 0.000 0.894 503 Q CB 0.207 29.015 28.738 0.118 0.000 0.965 503 Q HN 0.371 nan 8.270 nan 0.000 0.475 504 L N 0.212 121.544 121.223 0.182 0.000 2.607 504 L HA 0.203 4.544 4.340 0.002 0.000 0.228 504 L C 0.424 177.424 176.870 0.215 0.000 1.123 504 L CA -0.122 54.883 54.840 0.277 0.000 0.890 504 L CB 0.369 42.567 42.059 0.230 0.000 1.103 504 L HN 0.106 nan 8.230 nan 0.000 0.468 505 I N 1.163 121.847 120.570 0.190 0.000 2.301 505 I HA 0.208 4.380 4.170 0.002 0.000 0.292 505 I C 0.738 176.942 176.117 0.146 0.000 1.046 505 I CA -0.296 61.079 61.300 0.124 0.000 1.282 505 I CB 1.151 39.217 38.000 0.110 0.000 1.409 505 I HN -0.011 nan 8.210 nan 0.000 0.484 506 A N 8.015 130.845 122.820 0.017 0.000 2.425 506 A HA 0.418 4.739 4.320 0.002 0.000 0.249 506 A C -0.081 177.669 177.584 0.277 0.000 1.084 506 A CA -0.451 51.670 52.037 0.140 0.000 0.781 506 A CB 0.334 19.268 19.000 -0.110 0.000 1.019 506 A HN 0.546 nan 8.150 nan 0.000 0.490 507 K N 1.635 122.206 120.400 0.285 0.000 2.138 507 K HA 0.365 4.687 4.320 0.002 0.000 0.263 507 K C -0.538 176.143 176.600 0.134 0.000 0.965 507 K CA -0.886 55.532 56.287 0.219 0.000 0.868 507 K CB 1.716 34.286 32.500 0.117 0.000 1.083 507 K HN 0.583 nan 8.250 nan 0.000 0.443 508 L N 2.077 123.289 121.223 -0.019 0.000 2.490 508 L HA 0.008 4.349 4.340 0.002 0.000 0.274 508 L C -0.151 176.589 176.870 -0.216 0.000 1.201 508 L CA 0.823 55.405 54.840 -0.430 0.000 0.869 508 L CB 0.092 41.997 42.059 -0.257 0.000 1.123 508 L HN 0.515 nan 8.230 nan 0.000 0.484 509 D N 4.837 125.084 120.400 -0.255 0.000 2.404 509 D HA 0.177 4.819 4.640 0.002 0.000 0.267 509 D C 0.770 177.008 176.300 -0.103 0.000 1.194 509 D CA -0.362 53.572 54.000 -0.111 0.000 0.910 509 D CB 0.677 41.447 40.800 -0.051 0.000 1.090 509 D HN 0.499 nan 8.370 nan 0.000 0.511 510 M N 1.268 120.816 119.600 -0.087 0.000 2.279 510 M HA -0.093 4.388 4.480 0.002 0.000 0.264 510 M C 1.172 177.445 176.300 -0.044 0.000 1.062 510 M CA 0.759 56.020 55.300 -0.065 0.000 1.099 510 M CB -0.611 31.957 32.600 -0.052 0.000 1.394 510 M HN 0.345 nan 8.290 nan 0.000 0.426 511 N N 0.643 119.319 118.700 -0.039 0.000 2.309 511 N HA -0.136 4.605 4.740 0.002 0.000 0.182 511 N C 1.166 176.656 175.510 -0.032 0.000 1.018 511 N CA 1.014 54.045 53.050 -0.031 0.000 0.876 511 N CB -0.418 38.052 38.487 -0.028 0.000 0.972 511 N HN 0.388 nan 8.380 nan 0.000 0.434 512 N N 0.251 118.931 118.700 -0.033 0.000 2.280 512 N HA 0.154 4.895 4.740 0.002 0.000 0.192 512 N C -0.321 175.180 175.510 -0.015 0.000 1.109 512 N CA -0.184 52.849 53.050 -0.027 0.000 0.855 512 N CB 0.314 38.787 38.487 -0.023 0.000 0.974 512 N HN 0.137 nan 8.380 nan 0.000 0.482 513 A N 0.129 122.937 122.820 -0.020 0.000 2.386 513 A HA 0.360 4.681 4.320 0.002 0.000 0.248 513 A C -0.223 177.358 177.584 -0.005 0.000 1.082 513 A CA -0.275 51.755 52.037 -0.011 0.000 0.789 513 A CB 0.171 19.155 19.000 -0.026 0.000 1.025 513 A HN 0.256 nan 8.150 nan 0.000 0.490 514 N N 1.911 120.613 118.700 0.004 0.000 2.485 514 N HA 0.397 5.139 4.740 0.002 0.000 0.243 514 N C -2.826 172.685 175.510 0.002 0.000 0.987 514 N CA -1.481 51.571 53.050 0.004 0.000 0.940 514 N CB 0.940 39.435 38.487 0.012 0.000 1.122 514 N HN 0.289 nan 8.380 nan 0.000 0.509 515 P HA -0.026 nan 4.420 nan 0.000 0.264 515 P C 0.529 177.828 177.300 -0.001 0.000 1.179 515 P CA 0.184 63.282 63.100 -0.004 0.000 0.763 515 P CB 0.403 32.100 31.700 -0.005 0.000 0.806 516 M N -0.647 118.952 119.600 -0.002 0.000 2.763 516 M HA -0.264 4.217 4.480 0.002 0.000 0.178 516 M C 0.380 176.681 176.300 0.002 0.000 0.620 516 M CA 1.464 56.763 55.300 -0.001 0.000 0.594 516 M CB -2.067 30.533 32.600 -0.001 0.000 2.167 516 M HN 0.517 nan 8.290 nan 0.000 0.512 517 D N -0.566 119.837 120.400 0.004 0.000 3.118 517 D HA 0.234 4.875 4.640 0.002 0.000 0.222 517 D C 0.163 176.470 176.300 0.013 0.000 1.470 517 D CA 1.564 55.569 54.000 0.008 0.000 1.347 517 D CB 0.768 41.574 40.800 0.010 0.000 1.221 517 D HN 0.576 nan 8.370 nan 0.000 0.326 518 C N 0.650 119.960 119.300 0.017 0.000 3.170 518 C HA 0.773 5.234 4.460 0.002 0.000 0.319 518 C C -0.128 174.879 174.990 0.027 0.000 1.260 518 C CA -1.283 57.752 59.018 0.029 0.000 1.374 518 C CB 0.327 28.093 27.740 0.044 0.000 1.739 518 C HN 0.321 nan 8.230 nan 0.000 0.479 519 L N 1.792 123.039 121.223 0.039 0.000 2.469 519 L HA 0.799 5.140 4.340 0.002 0.000 0.253 519 L C 0.660 177.560 176.870 0.050 0.000 1.143 519 L CA -0.015 54.836 54.840 0.018 0.000 0.804 519 L CB 1.284 43.356 42.059 0.023 0.000 1.214 519 L HN 1.111 nan 8.230 nan 0.000 0.476 520 A N 0.274 123.076 122.820 -0.030 0.000 2.549 520 A HA 0.710 5.032 4.320 0.002 0.000 0.297 520 A C -1.945 175.554 177.584 -0.141 0.000 1.061 520 A CA -0.359 51.699 52.037 0.035 0.000 0.690 520 A CB 1.226 20.245 19.000 0.031 0.000 1.287 520 A HN 0.485 nan 8.150 nan 0.000 0.402 521 Y N 0.010 120.395 120.300 0.142 0.000 2.485 521 Y HA 0.703 5.255 4.550 0.002 0.000 0.345 521 Y C 0.304 176.286 175.900 0.137 0.000 0.998 521 Y CA -0.482 57.709 58.100 0.152 0.000 1.059 521 Y CB 2.179 40.767 38.460 0.212 0.000 1.234 521 Y HN 0.776 nan 8.280 nan 0.000 0.461 522 R N 2.623 123.270 120.500 0.245 0.000 2.338 522 R HA 0.540 4.882 4.340 0.002 0.000 0.317 522 R C -2.253 174.212 176.300 0.275 0.000 0.968 522 R CA -0.543 55.670 56.100 0.189 0.000 0.849 522 R CB 0.394 30.759 30.300 0.109 0.000 1.128 522 R HN 0.546 nan 8.270 nan 0.000 0.448 523 F N 4.463 124.459 119.950 0.075 0.000 2.659 523 F HA 0.420 4.948 4.527 0.002 0.000 0.342 523 F C -1.381 174.467 175.800 0.079 0.000 1.168 523 F CA -0.917 57.104 58.000 0.034 0.000 1.003 523 F CB 1.269 40.239 39.000 -0.050 0.000 1.267 523 F HN 0.553 nan 8.300 nan 0.000 0.463 524 D N 6.286 126.488 120.400 -0.330 0.000 2.193 524 D HA 0.524 5.165 4.640 0.002 0.000 0.249 524 D C -0.349 175.614 176.300 -0.562 0.000 1.034 524 D CA 0.050 53.878 54.000 -0.287 0.000 0.902 524 D CB 2.588 43.301 40.800 -0.144 0.000 1.182 524 D HN 0.410 nan 8.370 nan 0.000 0.436 525 I N 0.739 121.110 120.570 -0.330 0.000 2.509 525 I HA 0.261 4.432 4.170 0.002 0.000 0.293 525 I C -0.563 175.470 176.117 -0.140 0.000 1.020 525 I CA -0.943 60.174 61.300 -0.305 0.000 1.088 525 I CB 2.258 40.131 38.000 -0.212 0.000 1.267 525 I HN -0.078 nan 8.210 nan 0.000 0.430 526 V N 6.831 126.682 119.914 -0.105 0.000 2.378 526 V HA 0.453 4.575 4.120 0.002 0.000 0.288 526 V C 0.075 176.167 176.094 -0.003 0.000 1.016 526 V CA -0.501 61.769 62.300 -0.050 0.000 0.840 526 V CB 1.298 33.084 31.823 -0.062 0.000 0.994 526 V HN 0.483 nan 8.190 nan 0.000 0.431 527 L N 3.827 125.062 121.223 0.020 0.000 2.365 527 L HA 0.619 4.960 4.340 0.002 0.000 0.267 527 L C 0.717 177.629 176.870 0.071 0.000 1.033 527 L CA -1.081 53.793 54.840 0.057 0.000 0.802 527 L CB 1.021 43.119 42.059 0.064 0.000 1.267 527 L HN 0.529 nan 8.230 nan 0.000 0.457 528 R N 0.456 121.015 120.500 0.098 0.000 2.566 528 R HA 0.052 4.393 4.340 0.002 0.000 0.273 528 R C 0.297 176.722 176.300 0.209 0.000 0.981 528 R CA 0.064 56.246 56.100 0.136 0.000 1.091 528 R CB -0.157 30.250 30.300 0.178 0.000 0.924 528 R HN 0.803 nan 8.270 nan 0.000 0.411 529 G N 1.818 110.674 108.800 0.094 0.000 2.380 529 G HA2 -0.025 3.937 3.960 0.002 0.000 0.242 529 G HA3 -0.025 3.937 3.960 0.002 0.000 0.242 529 G C -0.566 174.524 174.900 0.317 0.000 1.298 529 G CA -0.335 44.834 45.100 0.115 0.000 0.878 529 G HN 0.574 nan 8.290 nan 0.000 0.542 530 Q N 1.182 121.164 119.800 0.302 0.000 2.322 530 Q HA 0.520 4.861 4.340 0.002 0.000 0.265 530 Q C 0.198 176.097 176.000 -0.168 0.000 0.985 530 Q CA -0.891 54.831 55.803 -0.134 0.000 0.849 530 Q CB 1.040 29.694 28.738 -0.141 0.000 1.274 530 Q HN 0.780 nan 8.270 nan 0.000 0.449 531 R N 0.250 120.577 120.500 -0.289 0.000 2.888 531 R HA 0.778 5.119 4.340 0.002 0.000 0.264 531 R C -1.169 174.950 176.300 -0.301 0.000 1.045 531 R CA -0.855 55.063 56.100 -0.303 0.000 0.962 531 R CB 0.745 30.902 30.300 -0.239 0.000 1.210 531 R HN 0.363 nan 8.270 nan 0.000 0.479 532 K N 0.482 120.732 120.400 -0.251 0.000 2.144 532 K HA 0.300 4.622 4.320 0.002 0.000 0.270 532 K C 0.261 176.708 176.600 -0.255 0.000 1.005 532 K CA -0.142 56.019 56.287 -0.210 0.000 0.932 532 K CB 0.505 32.914 32.500 -0.152 0.000 1.021 532 K HN 0.775 nan 8.250 nan 0.000 0.462 533 T N -0.286 114.139 114.554 -0.215 0.000 2.802 533 T HA 0.470 4.821 4.350 0.002 0.000 0.305 533 T C 0.093 174.681 174.700 -0.187 0.000 1.053 533 T CA 0.355 62.314 62.100 -0.235 0.000 1.058 533 T CB 0.071 68.865 68.868 -0.123 0.000 0.988 533 T HN 1.210 nan 8.240 nan 0.000 0.539 534 H N -1.734 117.308 119.070 -0.046 0.000 3.112 534 H HA 0.397 4.954 4.556 0.002 0.000 0.347 534 H C -0.549 174.800 175.328 0.034 0.000 1.188 534 H CA -2.517 53.464 56.048 -0.112 0.000 1.240 534 H CB -0.521 29.187 29.762 -0.090 0.000 1.920 534 H HN 0.599 nan 8.280 nan 0.000 0.535 535 F N -0.491 119.556 119.950 0.161 0.000 3.019 535 F HA -0.257 4.272 4.527 0.002 0.000 0.259 535 F C 0.511 176.361 175.800 0.083 0.000 0.976 535 F CA 1.280 59.330 58.000 0.084 0.000 0.876 535 F CB -1.495 37.528 39.000 0.038 0.000 0.784 535 F HN 0.709 nan 8.300 nan 0.000 0.786 536 E N 0.000 120.297 120.200 0.162 0.000 2.725 536 E HA 0.000 4.351 4.350 0.002 0.000 0.291 536 E CA 0.000 56.467 56.400 0.111 0.000 0.976 536 E CB 0.000 29.734 29.700 0.056 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440