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 3pcf_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 -0.003 0.000 1.155 301 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 301 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 302 A N -0.421 122.396 122.820 -0.005 0.000 2.313 302 A HA 0.642 4.963 4.320 0.001 0.000 0.261 302 A C 0.277 177.864 177.584 0.005 0.000 1.090 302 A CA 0.756 52.792 52.037 -0.001 0.000 0.807 302 A CB -0.179 18.819 19.000 -0.003 0.000 1.055 302 A HN 1.055 nan 8.150 nan 0.000 0.492 303 Q N 0.031 119.837 119.800 0.010 0.000 2.372 303 Q HA 0.514 4.854 4.340 0.001 0.000 0.273 303 Q C -0.993 175.018 176.000 0.017 0.000 1.078 303 Q CA -0.261 55.547 55.803 0.009 0.000 0.806 303 Q CB 1.288 30.027 28.738 0.002 0.000 1.332 303 Q HN 0.896 nan 8.270 nan 0.000 0.435 304 D N 0.758 121.168 120.400 0.016 0.000 2.455 304 D HA 0.152 4.792 4.640 0.001 0.000 0.234 304 D C 0.410 176.710 176.300 0.001 0.000 1.224 304 D CA 0.462 54.475 54.000 0.021 0.000 0.999 304 D CB 0.200 41.012 40.800 0.020 0.000 1.072 304 D HN 0.632 nan 8.370 nan 0.000 0.514 305 N N 0.637 119.333 118.700 -0.007 0.000 2.317 305 N HA 0.093 4.834 4.740 0.001 0.000 0.199 305 N C -0.210 175.251 175.510 -0.083 0.000 1.145 305 N CA -0.369 52.657 53.050 -0.040 0.000 0.882 305 N CB 0.648 39.113 38.487 -0.037 0.000 1.113 305 N HN 0.029 nan 8.380 nan 0.000 0.486 306 S N -0.066 115.580 115.700 -0.090 0.000 2.664 306 S HA 0.605 5.076 4.470 0.001 0.000 0.304 306 S C -0.766 173.695 174.600 -0.232 0.000 1.099 306 S CA -0.804 57.258 58.200 -0.230 0.000 1.003 306 S CB 1.539 64.524 63.200 -0.358 0.000 1.092 306 S HN 0.072 nan 8.310 nan 0.000 0.525 307 R N 0.830 121.093 120.500 -0.394 0.000 2.686 307 R HA 0.504 4.845 4.340 0.001 0.000 0.286 307 R C -1.702 174.318 176.300 -0.465 0.000 0.969 307 R CA -0.431 55.518 56.100 -0.252 0.000 0.898 307 R CB 0.985 31.190 30.300 -0.157 0.000 1.183 307 R HN 0.498 nan 8.270 nan 0.000 0.456 308 F N 0.662 120.630 119.950 0.031 0.000 2.443 308 F HA 0.315 4.843 4.527 0.001 0.000 0.335 308 F C 0.770 176.603 175.800 0.054 0.000 1.104 308 F CA -1.030 57.003 58.000 0.055 0.000 1.013 308 F CB 1.367 40.396 39.000 0.049 0.000 1.136 308 F HN 0.024 nan 8.300 nan 0.000 0.470 309 V N 4.963 124.993 119.914 0.193 0.000 2.617 309 V HA -0.103 4.017 4.120 0.001 0.000 0.304 309 V C 0.646 176.809 176.094 0.115 0.000 1.040 309 V CA -0.214 62.151 62.300 0.108 0.000 1.149 309 V CB -0.301 31.535 31.823 0.022 0.000 0.914 309 V HN 0.349 nan 8.190 nan 0.000 0.487 310 I N 5.702 126.323 120.570 0.085 0.000 2.752 310 I HA 0.047 4.217 4.170 0.001 0.000 0.289 310 I C 1.199 177.365 176.117 0.082 0.000 1.197 310 I CA 0.477 61.827 61.300 0.083 0.000 1.432 310 I CB -0.349 37.690 38.000 0.065 0.000 1.359 310 I HN 0.648 nan 8.210 nan 0.000 0.571 311 R N 3.611 124.175 120.500 0.108 0.000 2.679 311 R HA -0.014 4.327 4.340 0.001 0.000 0.268 311 R C -0.064 176.327 176.300 0.152 0.000 1.044 311 R CA -0.239 55.955 56.100 0.157 0.000 1.105 311 R CB 0.341 30.754 30.300 0.189 0.000 0.989 311 R HN 0.467 nan 8.270 nan 0.000 0.447 312 D N 1.973 122.479 120.400 0.177 0.000 2.428 312 D HA 0.077 4.718 4.640 0.001 0.000 0.221 312 D C 0.353 176.818 176.300 0.276 0.000 1.123 312 D CA -0.217 53.876 54.000 0.154 0.000 0.869 312 D CB 0.582 41.413 40.800 0.053 0.000 1.032 312 D HN 0.321 nan 8.370 nan 0.000 0.506 313 R N 2.418 123.050 120.500 0.220 0.000 2.323 313 R HA 0.110 4.451 4.340 0.001 0.000 0.198 313 R C 0.819 177.230 176.300 0.186 0.000 0.988 313 R CA 0.188 56.420 56.100 0.220 0.000 1.041 313 R CB 0.263 30.653 30.300 0.151 0.000 0.926 313 R HN 0.305 nan 8.270 nan 0.000 0.476 314 N N -0.623 118.187 118.700 0.183 0.000 2.254 314 N HA -0.069 4.672 4.740 0.001 0.000 0.190 314 N C 0.670 176.292 175.510 0.187 0.000 1.107 314 N CA 0.274 53.414 53.050 0.150 0.000 0.869 314 N CB 0.296 38.855 38.487 0.120 0.000 0.983 314 N HN 0.401 nan 8.380 nan 0.000 0.487 315 W N 1.693 122.988 121.300 -0.008 0.000 2.526 315 W HA 0.031 4.691 4.660 -0.001 0.000 0.294 315 W C 0.338 176.802 176.519 -0.092 0.000 1.181 315 W CA 0.650 57.944 57.345 -0.085 0.000 1.373 315 W CB -0.164 29.200 29.460 -0.161 0.000 1.112 315 W HN -0.031 nan 8.180 nan 0.000 0.545 316 H N 1.739 120.878 119.070 0.115 0.000 2.757 316 H HA 0.088 4.645 4.556 0.002 0.000 0.370 316 H C -1.724 173.595 175.328 -0.015 0.000 1.172 316 H CA -0.865 55.192 56.048 0.016 0.000 1.426 316 H CB -0.015 29.804 29.762 0.095 0.000 1.438 316 H HN -0.077 nan 8.280 nan 0.000 0.612 317 P HA 0.019 nan 4.420 nan 0.000 0.272 317 P C 0.057 177.411 177.300 0.090 0.000 1.223 317 P CA -0.356 62.782 63.100 0.064 0.000 0.784 317 P CB 1.207 32.942 31.700 0.058 0.000 0.923 318 K N 0.864 121.306 120.400 0.070 0.000 2.102 318 K HA 0.328 4.649 4.320 0.001 0.000 0.244 318 K C 1.500 178.140 176.600 0.065 0.000 1.021 318 K CA -0.384 55.943 56.287 0.066 0.000 0.913 318 K CB 0.310 32.842 32.500 0.053 0.000 1.062 318 K HN 0.446 nan 8.250 nan 0.000 0.485 319 A N 0.927 123.777 122.820 0.050 0.000 1.855 319 A HA -0.089 4.232 4.320 0.001 0.000 0.215 319 A C 0.777 178.383 177.584 0.036 0.000 1.191 319 A CA 0.966 53.027 52.037 0.040 0.000 0.613 319 A CB -0.227 18.788 19.000 0.025 0.000 0.829 319 A HN 0.409 nan 8.150 nan 0.000 0.442 320 L N 2.131 123.372 121.223 0.031 0.000 2.295 320 L HA 0.441 4.782 4.340 0.001 0.000 0.288 320 L C -0.149 176.745 176.870 0.040 0.000 1.079 320 L CA 0.783 55.637 54.840 0.024 0.000 0.830 320 L CB 0.466 42.534 42.059 0.015 0.000 1.200 320 L HN 0.267 nan 8.230 nan 0.000 0.438 321 T N 2.822 117.410 114.554 0.056 0.000 3.133 321 T HA 0.392 4.743 4.350 0.001 0.000 0.368 321 T C -1.983 172.771 174.700 0.090 0.000 1.190 321 T CA -1.444 60.705 62.100 0.082 0.000 1.282 321 T CB 0.948 69.891 68.868 0.125 0.000 1.042 321 T HN 0.363 nan 8.240 nan 0.000 0.536 322 P HA -0.151 nan 4.420 nan 0.000 0.218 322 P C 0.972 178.309 177.300 0.062 0.000 1.150 322 P CA 1.211 64.335 63.100 0.040 0.000 0.841 322 P CB 0.128 31.841 31.700 0.021 0.000 0.784 323 D N -2.722 117.729 120.400 0.086 0.000 2.219 323 D HA -0.131 4.510 4.640 0.001 0.000 0.205 323 D C 0.563 176.973 176.300 0.184 0.000 0.970 323 D CA 0.814 54.870 54.000 0.094 0.000 0.851 323 D CB -0.659 40.182 40.800 0.067 0.000 0.943 323 D HN 0.209 nan 8.370 nan 0.000 0.488 324 Y N 2.433 122.774 120.300 0.069 0.000 2.650 324 Y HA 0.169 4.720 4.550 0.001 0.000 0.343 324 Y C 1.058 177.011 175.900 0.087 0.000 1.078 324 Y CA -1.021 57.161 58.100 0.138 0.000 1.356 324 Y CB -0.354 38.189 38.460 0.139 0.000 1.204 324 Y HN -0.233 nan 8.280 nan 0.000 0.508 325 K N 1.513 122.006 120.400 0.155 0.000 2.059 325 K HA -0.195 4.125 4.320 0.001 0.000 0.212 325 K C 1.660 178.191 176.600 -0.114 0.000 1.050 325 K CA 2.331 58.616 56.287 -0.003 0.000 0.927 325 K CB -0.072 32.420 32.500 -0.012 0.000 0.714 325 K HN 0.517 nan 8.250 nan 0.000 0.447 326 T N 0.740 115.159 114.554 -0.224 0.000 2.929 326 T HA -0.132 4.219 4.350 0.001 0.000 0.271 326 T C 1.984 176.472 174.700 -0.353 0.000 1.085 326 T CA 1.529 63.459 62.100 -0.284 0.000 1.125 326 T CB -0.260 68.455 68.868 -0.255 0.000 0.874 326 T HN 0.418 nan 8.240 nan 0.000 0.494 327 S N 1.000 116.405 115.700 -0.492 0.000 2.474 327 S HA 0.002 4.472 4.470 0.001 0.000 0.235 327 S C 1.965 176.486 174.600 -0.132 0.000 0.997 327 S CA 0.356 58.382 58.200 -0.290 0.000 0.949 327 S CB -0.710 62.362 63.200 -0.215 0.000 0.766 327 S HN 0.512 nan 8.310 nan 0.000 0.517 328 I N 2.112 122.616 120.570 -0.110 0.000 2.099 328 I HA -0.162 4.008 4.170 0.001 0.000 0.239 328 I C 2.985 179.071 176.117 -0.051 0.000 1.066 328 I CA 1.544 62.810 61.300 -0.058 0.000 1.324 328 I CB -0.576 37.399 38.000 -0.042 0.000 1.037 328 I HN 0.465 nan 8.210 nan 0.000 0.401 329 A N 0.300 123.084 122.820 -0.059 0.000 2.167 329 A HA 0.006 4.327 4.320 0.001 0.000 0.214 329 A C 1.778 179.335 177.584 -0.046 0.000 1.151 329 A CA 0.601 52.611 52.037 -0.045 0.000 0.735 329 A CB -0.307 18.668 19.000 -0.041 0.000 0.802 329 A HN 0.383 nan 8.150 nan 0.000 0.467 330 R N 0.555 121.017 120.500 -0.063 0.000 2.633 330 R HA 0.178 4.518 4.340 0.001 0.000 0.348 330 R C -0.528 175.749 176.300 -0.038 0.000 1.100 330 R CA 0.387 56.456 56.100 -0.052 0.000 1.068 330 R CB 0.225 30.486 30.300 -0.065 0.000 1.351 330 R HN 0.461 nan 8.270 nan 0.000 0.575 331 S N 0.498 116.179 115.700 -0.031 0.000 2.500 331 S HA 0.589 5.059 4.470 0.001 0.000 0.301 331 S C -2.373 172.222 174.600 -0.008 0.000 1.092 331 S CA -1.655 56.537 58.200 -0.015 0.000 1.030 331 S CB 2.123 65.316 63.200 -0.011 0.000 1.031 331 S HN -0.072 nan 8.310 nan 0.000 0.483 332 P HA 0.365 nan 4.420 nan 0.000 0.272 332 P C 0.034 177.336 177.300 0.003 0.000 1.230 332 P CA -0.568 62.533 63.100 0.001 0.000 0.788 332 P CB 0.597 32.300 31.700 0.004 0.000 0.949 333 R N -0.553 119.949 120.500 0.003 0.000 2.344 333 R HA 0.164 4.505 4.340 0.001 0.000 0.209 333 R C 0.621 176.925 176.300 0.006 0.000 0.886 333 R CA 0.276 56.378 56.100 0.004 0.000 1.040 333 R CB 0.312 30.613 30.300 0.002 0.000 1.114 333 R HN 0.569 nan 8.270 nan 0.000 0.547 334 Q N 0.361 120.165 119.800 0.007 0.000 2.221 334 Q HA 0.471 4.812 4.340 0.001 0.000 0.242 334 Q C -0.326 175.681 176.000 0.011 0.000 0.940 334 Q CA -0.353 55.455 55.803 0.008 0.000 0.896 334 Q CB 1.607 30.349 28.738 0.007 0.000 1.226 334 Q HN 0.044 nan 8.270 nan 0.000 0.463 335 A N 1.771 124.599 122.820 0.013 0.000 2.351 335 A HA 0.392 4.713 4.320 0.001 0.000 0.257 335 A C 0.062 177.656 177.584 0.016 0.000 1.087 335 A CA -0.465 51.582 52.037 0.016 0.000 0.798 335 A CB 0.133 19.143 19.000 0.017 0.000 1.033 335 A HN 0.669 nan 8.150 nan 0.000 0.488 336 L N 1.400 122.635 121.223 0.019 0.000 2.461 336 L HA 0.192 4.533 4.340 0.001 0.000 0.272 336 L C -0.160 176.721 176.870 0.019 0.000 1.197 336 L CA -0.407 54.444 54.840 0.018 0.000 0.836 336 L CB 0.415 42.486 42.059 0.021 0.000 1.105 336 L HN 0.388 nan 8.230 nan 0.000 0.477 337 V N 2.110 122.035 119.914 0.017 0.000 2.432 337 V HA 0.148 4.269 4.120 0.001 0.000 0.275 337 V C 0.389 176.496 176.094 0.021 0.000 1.043 337 V CA -0.291 62.020 62.300 0.018 0.000 0.925 337 V CB 1.436 33.268 31.823 0.015 0.000 0.985 337 V HN 0.787 nan 8.190 nan 0.000 0.466 338 S N 6.144 121.858 115.700 0.023 0.000 2.545 338 S HA 0.656 5.127 4.470 0.001 0.000 0.275 338 S C -0.176 174.440 174.600 0.027 0.000 1.299 338 S CA -0.322 57.894 58.200 0.027 0.000 1.048 338 S CB 0.426 63.644 63.200 0.030 0.000 0.938 338 S HN 0.667 nan 8.310 nan 0.000 0.496 339 I N 0.579 121.167 120.570 0.029 0.000 2.769 339 I HA 0.656 4.827 4.170 0.001 0.000 0.298 339 I C -2.620 173.518 176.117 0.035 0.000 1.128 339 I CA -2.670 58.647 61.300 0.029 0.000 1.031 339 I CB 1.641 39.656 38.000 0.025 0.000 1.235 339 I HN 0.330 nan 8.210 nan 0.000 0.423 340 P HA 0.189 nan 4.420 nan 0.000 0.271 340 P C -1.023 176.303 177.300 0.044 0.000 1.216 340 P CA -0.088 63.035 63.100 0.040 0.000 0.776 340 P CB 0.691 32.411 31.700 0.035 0.000 0.881 341 Q N 0.831 120.665 119.800 0.056 0.000 2.337 341 Q HA 0.319 4.660 4.340 0.001 0.000 0.270 341 Q C 0.505 176.539 176.000 0.056 0.000 1.002 341 Q CA 0.213 56.057 55.803 0.070 0.000 0.888 341 Q CB 0.504 29.307 28.738 0.107 0.000 1.222 341 Q HN 0.654 nan 8.270 nan 0.000 0.400 342 S N 1.111 116.843 115.700 0.054 0.000 2.740 342 S HA 0.383 4.854 4.470 0.001 0.000 0.300 342 S C 0.632 175.261 174.600 0.049 0.000 1.147 342 S CA -0.947 57.278 58.200 0.042 0.000 0.871 342 S CB 0.567 63.786 63.200 0.031 0.000 1.173 342 S HN 0.759 nan 8.310 nan 0.000 0.510 343 I N 1.172 121.764 120.570 0.038 0.000 2.423 343 I HA -0.167 4.004 4.170 0.001 0.000 0.254 343 I C 1.977 178.114 176.117 0.032 0.000 1.151 343 I CA 1.433 62.755 61.300 0.037 0.000 1.421 343 I CB -0.354 37.660 38.000 0.024 0.000 1.079 343 I HN 0.751 nan 8.210 nan 0.000 0.431 344 S N 0.564 116.279 115.700 0.025 0.000 2.382 344 S HA -0.190 4.281 4.470 0.001 0.000 0.228 344 S C 1.641 176.249 174.600 0.014 0.000 1.027 344 S CA 1.588 59.797 58.200 0.016 0.000 0.991 344 S CB -0.122 63.087 63.200 0.014 0.000 0.823 344 S HN 0.512 nan 8.310 nan 0.000 0.469 345 E N 0.196 120.411 120.200 0.025 0.000 2.340 345 E HA 0.027 4.378 4.350 0.001 0.000 0.194 345 E C 1.957 178.567 176.600 0.016 0.000 0.996 345 E CA 0.941 57.349 56.400 0.015 0.000 0.869 345 E CB -0.063 29.654 29.700 0.029 0.000 0.835 345 E HN 0.594 nan 8.360 nan 0.000 0.493 346 T N -1.812 112.795 114.554 0.089 0.000 3.122 346 T HA 0.110 4.460 4.350 0.001 0.000 0.250 346 T C 0.743 175.548 174.700 0.174 0.000 1.067 346 T CA 0.186 62.416 62.100 0.217 0.000 0.966 346 T CB -0.314 68.741 68.868 0.311 0.000 1.002 346 T HN 0.112 nan 8.240 nan 0.000 0.542 347 T N -2.236 112.354 114.554 0.060 0.000 2.883 347 T HA 0.830 5.181 4.350 0.001 0.000 0.284 347 T C -0.024 174.666 174.700 -0.016 0.000 1.041 347 T CA -0.467 61.654 62.100 0.035 0.000 1.007 347 T CB 1.880 70.762 68.868 0.023 0.000 1.220 347 T HN 0.633 nan 8.240 nan 0.000 0.552 348 G N 0.309 109.090 108.800 -0.031 0.000 2.368 348 G HA2 0.582 4.543 3.960 0.001 0.000 0.293 348 G HA3 0.582 4.543 3.960 0.001 0.000 0.293 348 G C -3.216 171.613 174.900 -0.119 0.000 1.467 348 G CA -1.012 44.053 45.100 -0.059 0.000 0.804 348 G HN 0.795 nan 8.290 nan 0.000 0.535 349 P HA 0.257 nan 4.420 nan 0.000 0.271 349 P C -1.022 175.912 177.300 -0.609 0.000 1.218 349 P CA -0.420 62.407 63.100 -0.456 0.000 0.780 349 P CB 1.113 32.410 31.700 -0.672 0.000 0.901 350 N N 1.964 120.316 118.700 -0.579 0.000 2.446 350 N HA 0.184 4.924 4.740 0.001 0.000 0.265 350 N C -0.603 174.609 175.510 -0.496 0.000 0.975 350 N CA -0.496 52.308 53.050 -0.409 0.000 0.928 350 N CB 0.310 38.664 38.487 -0.220 0.000 1.160 350 N HN 0.135 nan 8.380 nan 0.000 0.495 351 F N 1.403 121.361 119.950 0.014 0.000 2.645 351 F HA 0.235 4.762 4.527 0.001 0.000 0.300 351 F C 2.104 177.961 175.800 0.095 0.000 1.115 351 F CA -0.278 57.758 58.000 0.060 0.000 1.355 351 F CB 0.084 39.176 39.000 0.155 0.000 1.026 351 F HN 0.411 nan 8.300 nan 0.000 0.536 352 S N -0.492 115.239 115.700 0.051 0.000 2.387 352 S HA -0.242 4.228 4.470 0.001 0.000 0.230 352 S C 1.384 176.020 174.600 0.060 0.000 1.035 352 S CA 1.607 59.808 58.200 0.002 0.000 1.014 352 S CB -0.506 62.545 63.200 -0.249 0.000 0.836 352 S HN 0.600 nan 8.310 nan 0.000 0.466 353 H N -0.648 118.492 119.070 0.116 0.000 2.526 353 H HA 0.325 4.881 4.556 0.001 0.000 0.274 353 H C -0.016 175.300 175.328 -0.019 0.000 0.999 353 H CA -0.700 55.380 56.048 0.054 0.000 1.157 353 H CB 0.114 29.889 29.762 0.022 0.000 1.407 353 H HN 0.160 nan 8.280 nan 0.000 0.568 354 L N 1.655 122.878 121.223 0.000 0.000 2.416 354 L HA 0.233 4.573 4.340 0.001 0.000 0.272 354 L C 0.882 177.397 176.870 -0.593 0.000 1.161 354 L CA -0.030 54.618 54.840 -0.320 0.000 0.845 354 L CB 0.707 42.521 42.059 -0.407 0.000 1.119 354 L HN 0.149 nan 8.230 nan 0.000 0.464 355 G N 5.138 113.695 108.800 -0.405 0.000 2.530 355 G HA2 0.309 4.270 3.960 0.001 0.000 0.313 355 G HA3 0.309 4.270 3.960 0.001 0.000 0.313 355 G C -0.591 174.127 174.900 -0.304 0.000 0.971 355 G CA -0.398 44.547 45.100 -0.259 0.000 1.237 355 G HN 0.446 nan 8.290 nan 0.000 0.446 356 F N 1.601 121.571 119.950 0.034 0.000 2.399 356 F HA 0.464 4.992 4.527 0.001 0.000 0.342 356 F C 1.317 177.122 175.800 0.009 0.000 1.106 356 F CA -0.386 57.629 58.000 0.025 0.000 1.196 356 F CB 1.151 40.162 39.000 0.019 0.000 1.163 356 F HN 0.460 nan 8.300 nan 0.000 0.547 357 G N 0.635 109.544 108.800 0.181 0.000 2.539 357 G HA2 0.393 4.354 3.960 0.001 0.000 0.258 357 G HA3 0.393 4.354 3.960 0.001 0.000 0.258 357 G C 0.742 175.676 174.900 0.056 0.000 1.202 357 G CA -0.226 44.921 45.100 0.078 0.000 0.851 357 G HN 0.917 nan 8.290 nan 0.000 0.556 358 A N 0.119 122.876 122.820 -0.105 0.000 2.019 358 A HA -0.039 4.282 4.320 0.001 0.000 0.219 358 A C 1.467 178.944 177.584 -0.179 0.000 1.164 358 A CA 1.233 53.136 52.037 -0.223 0.000 0.644 358 A CB -0.286 18.478 19.000 -0.393 0.000 0.805 358 A HN 0.639 nan 8.150 nan 0.000 0.449 359 H N -0.953 118.248 119.070 0.217 0.000 2.486 359 H HA 0.154 4.711 4.556 0.001 0.000 0.284 359 H C 0.213 175.685 175.328 0.239 0.000 1.103 359 H CA -0.215 55.955 56.048 0.203 0.000 1.089 359 H CB -0.010 29.813 29.762 0.101 0.000 1.603 359 H HN 0.379 nan 8.280 nan 0.000 0.557 360 D N 0.403 121.034 120.400 0.385 0.000 2.182 360 D HA -0.147 4.494 4.640 0.001 0.000 0.201 360 D C 1.803 178.350 176.300 0.411 0.000 0.986 360 D CA 1.352 55.558 54.000 0.342 0.000 0.847 360 D CB -0.070 40.922 40.800 0.321 0.000 0.942 360 D HN 0.775 nan 8.370 nan 0.000 0.467 361 H N -2.512 116.697 119.070 0.231 0.000 2.586 361 H HA 0.249 4.806 4.556 0.001 0.000 0.273 361 H C -0.308 175.233 175.328 0.354 0.000 0.997 361 H CA -0.403 55.840 56.048 0.326 0.000 1.177 361 H CB 0.359 30.121 29.762 -0.001 0.000 1.471 361 H HN -0.206 nan 8.280 nan 0.000 0.538 362 D N 1.143 121.421 120.400 -0.202 0.000 2.472 362 D HA 0.086 4.727 4.640 0.001 0.000 0.234 362 D C 0.347 176.667 176.300 0.033 0.000 1.088 362 D CA -0.651 53.262 54.000 -0.146 0.000 0.882 362 D CB 1.080 41.727 40.800 -0.255 0.000 1.037 362 D HN 0.203 nan 8.370 nan 0.000 0.520 363 L N 3.316 124.593 121.223 0.089 0.000 2.622 363 L HA 0.015 4.355 4.340 0.001 0.000 0.233 363 L C 1.832 178.798 176.870 0.160 0.000 1.156 363 L CA 0.512 55.408 54.840 0.094 0.000 0.866 363 L CB -0.264 41.858 42.059 0.106 0.000 0.980 363 L HN 0.450 nan 8.230 nan 0.000 0.448 364 L N -1.610 119.684 121.223 0.118 0.000 2.375 364 L HA 0.056 4.397 4.340 0.001 0.000 0.215 364 L C 1.696 178.597 176.870 0.053 0.000 1.108 364 L CA 1.356 56.259 54.840 0.106 0.000 0.830 364 L CB -0.024 42.074 42.059 0.065 0.000 0.959 364 L HN 0.188 nan 8.230 nan 0.000 0.457 365 L N -1.072 120.150 121.223 -0.001 0.000 2.840 365 L HA 0.171 4.512 4.340 0.001 0.000 0.249 365 L C 1.293 178.168 176.870 0.007 0.000 1.119 365 L CA 0.114 54.911 54.840 -0.072 0.000 0.930 365 L CB -0.126 41.730 42.059 -0.339 0.000 1.295 365 L HN 0.273 nan 8.230 nan 0.000 0.534 366 N N 0.414 119.165 118.700 0.084 0.000 2.461 366 N HA -0.080 4.661 4.740 0.001 0.000 0.188 366 N C 0.171 175.765 175.510 0.140 0.000 1.134 366 N CA 0.162 53.293 53.050 0.136 0.000 0.878 366 N CB 0.021 38.603 38.487 0.159 0.000 0.972 366 N HN 0.183 nan 8.380 nan 0.000 0.456 372 L N 1.220 122.472 121.223 0.048 0.000 2.334 372 L HA 0.638 4.979 4.340 0.001 0.000 0.275 372 L C -1.846 175.060 176.870 0.059 0.000 1.036 372 L CA -2.163 52.709 54.840 0.053 0.000 0.807 372 L CB 1.177 43.254 42.059 0.029 0.000 1.231 372 L HN 0.286 nan 8.230 nan 0.000 0.438 373 P HA 0.210 nan 4.420 nan 0.000 0.270 373 P C -0.549 176.736 177.300 -0.025 0.000 1.223 373 P CA -0.061 63.070 63.100 0.052 0.000 0.785 373 P CB 0.491 32.236 31.700 0.074 0.000 0.923 374 I N 0.744 121.275 120.570 -0.065 0.000 2.396 374 I HA 0.625 4.796 4.170 0.001 0.000 0.292 374 I C 0.993 177.026 176.117 -0.139 0.000 0.999 374 I CA 0.484 61.737 61.300 -0.078 0.000 1.310 374 I CB 0.787 38.751 38.000 -0.059 0.000 1.404 374 I HN 0.573 nan 8.210 nan 0.000 0.496 375 G N 4.365 113.094 108.800 -0.118 0.000 2.361 375 G HA2 -0.016 3.944 3.960 0.001 0.000 0.331 375 G HA3 -0.016 3.944 3.960 0.001 0.000 0.331 375 G C -1.343 173.487 174.900 -0.116 0.000 1.324 375 G CA -1.003 44.007 45.100 -0.150 0.000 0.984 375 G HN 0.557 nan 8.290 nan 0.000 0.586 376 E N 0.860 120.986 120.200 -0.123 0.000 2.220 376 E HA 0.263 4.614 4.350 0.001 0.000 0.272 376 E C 0.449 177.015 176.600 -0.057 0.000 1.099 376 E CA -0.064 56.286 56.400 -0.082 0.000 0.907 376 E CB 0.566 30.210 29.700 -0.093 0.000 1.022 376 E HN 0.372 nan 8.360 nan 0.000 0.428 377 R N 3.420 123.907 120.500 -0.022 0.000 2.421 377 R HA 0.253 4.594 4.340 0.001 0.000 0.305 377 R C 0.198 176.529 176.300 0.051 0.000 1.039 377 R CA 0.203 56.310 56.100 0.011 0.000 1.003 377 R CB -0.173 30.135 30.300 0.015 0.000 0.959 377 R HN 0.518 nan 8.270 nan 0.000 0.427 378 I N -0.797 119.825 120.570 0.087 0.000 2.827 378 I HA 0.511 4.682 4.170 0.001 0.000 0.298 378 I C -0.788 175.442 176.117 0.188 0.000 1.235 378 I CA -1.139 60.259 61.300 0.163 0.000 1.021 378 I CB 2.009 40.162 38.000 0.254 0.000 1.259 378 I HN 0.387 nan 8.210 nan 0.000 0.427 379 I N 4.821 125.517 120.570 0.209 0.000 2.377 379 I HA 0.507 4.678 4.170 0.001 0.000 0.293 379 I C -0.689 175.611 176.117 0.304 0.000 0.987 379 I CA -1.141 60.289 61.300 0.218 0.000 1.185 379 I CB 2.011 40.098 38.000 0.144 0.000 1.341 379 I HN 0.330 nan 8.210 nan 0.000 0.455 380 V N 5.680 125.815 119.914 0.369 0.000 2.409 380 V HA 0.814 4.935 4.120 0.001 0.000 0.291 380 V C 0.029 176.360 176.094 0.395 0.000 1.020 380 V CA -0.290 62.285 62.300 0.458 0.000 0.848 380 V CB 1.272 33.432 31.823 0.563 0.000 0.990 380 V HN 0.892 nan 8.190 nan 0.000 0.430 381 A N 3.495 126.418 122.820 0.172 0.000 2.594 381 A HA 1.072 5.393 4.320 0.001 0.000 0.291 381 A C -0.145 177.241 177.584 -0.329 0.000 1.105 381 A CA -0.047 51.828 52.037 -0.270 0.000 0.694 381 A CB 2.156 21.090 19.000 -0.111 0.000 1.291 381 A HN 1.599 nan 8.150 nan 0.000 0.410 382 G N -0.433 107.967 108.800 -0.668 0.000 2.325 382 G HA2 0.534 4.495 3.960 0.001 0.000 0.295 382 G HA3 0.534 4.495 3.960 0.001 0.000 0.295 382 G C -1.545 173.259 174.900 -0.160 0.000 1.274 382 G CA -0.576 44.406 45.100 -0.196 0.000 0.857 382 G HN 0.796 nan 8.290 nan 0.000 0.499 383 R N -1.114 119.346 120.500 -0.067 0.000 2.807 383 R HA 0.709 5.050 4.340 0.001 0.000 0.276 383 R C -1.280 174.995 176.300 -0.041 0.000 0.979 383 R CA -0.640 55.326 56.100 -0.223 0.000 0.928 383 R CB 2.361 32.357 30.300 -0.507 0.000 1.191 383 R HN 0.417 nan 8.270 nan 0.000 0.471 384 V N 4.549 124.444 119.914 -0.032 0.000 2.357 384 V HA 0.423 4.544 4.120 0.001 0.000 0.284 384 V C -0.127 175.944 176.094 -0.039 0.000 1.018 384 V CA -0.594 61.705 62.300 -0.000 0.000 0.841 384 V CB 1.169 33.029 31.823 0.062 0.000 0.991 384 V HN 0.587 nan 8.190 nan 0.000 0.437 385 V N 1.367 121.260 119.914 -0.036 0.000 3.074 385 V HA 0.853 4.974 4.120 0.001 0.000 0.314 385 V C -0.620 175.484 176.094 0.016 0.000 1.117 385 V CA -0.814 61.476 62.300 -0.017 0.000 1.014 385 V CB 2.281 34.080 31.823 -0.040 0.000 1.057 385 V HN 0.770 nan 8.190 nan 0.000 0.438 386 D N 0.684 121.113 120.400 0.049 0.000 2.478 386 D HA 0.267 4.908 4.640 0.001 0.000 0.263 386 D C 0.744 177.055 176.300 0.019 0.000 1.153 386 D CA -0.370 53.677 54.000 0.078 0.000 1.038 386 D CB 1.077 41.973 40.800 0.160 0.000 1.120 386 D HN 0.629 nan 8.370 nan 0.000 0.564 387 Q N -1.345 118.426 119.800 -0.048 0.000 2.291 387 Q HA -0.124 4.216 4.340 0.001 0.000 0.205 387 Q C 1.085 176.929 176.000 -0.259 0.000 0.970 387 Q CA 1.092 56.774 55.803 -0.201 0.000 0.876 387 Q CB -0.286 28.260 28.738 -0.319 0.000 0.935 387 Q HN 0.515 nan 8.270 nan 0.000 0.455 388 Y N -0.812 119.477 120.300 -0.018 0.000 2.546 388 Y HA 0.104 4.654 4.550 0.002 0.000 0.287 388 Y C 1.674 177.561 175.900 -0.022 0.000 1.158 388 Y CA 0.724 58.811 58.100 -0.022 0.000 1.307 388 Y CB 0.381 38.828 38.460 -0.021 0.000 1.036 388 Y HN 0.211 nan 8.280 nan 0.000 0.532 389 G N 0.136 108.988 108.800 0.086 0.000 2.175 389 G HA2 -0.294 3.667 3.960 0.001 0.000 0.244 389 G HA3 -0.294 3.667 3.960 0.001 0.000 0.244 389 G C 0.337 175.262 174.900 0.041 0.000 0.982 389 G CA -0.010 45.115 45.100 0.041 0.000 0.641 389 G HN 0.307 nan 8.290 nan 0.000 0.527 390 K N 1.432 121.874 120.400 0.070 0.000 2.339 390 K HA 0.438 4.759 4.320 0.001 0.000 0.286 390 K C -2.326 174.288 176.600 0.025 0.000 1.050 390 K CA -1.629 54.686 56.287 0.047 0.000 0.956 390 K CB 0.911 33.448 32.500 0.063 0.000 0.990 390 K HN 0.058 nan 8.250 nan 0.000 0.475 391 P HA -0.012 nan 4.420 nan 0.000 0.269 391 P C -1.099 176.206 177.300 0.007 0.000 1.209 391 P CA -0.390 62.694 63.100 -0.027 0.000 0.776 391 P CB 0.732 32.408 31.700 -0.040 0.000 0.876 392 V N 4.825 124.744 119.914 0.008 0.000 2.304 392 V HA 0.316 4.436 4.120 0.001 0.000 0.278 392 V C -2.106 174.012 176.094 0.041 0.000 1.018 392 V CA -1.786 60.540 62.300 0.043 0.000 0.814 392 V CB 1.130 32.990 31.823 0.062 0.000 1.021 392 V HN 0.548 nan 8.190 nan 0.000 0.440 393 P HA 0.357 nan 4.420 nan 0.000 0.282 393 P C -0.156 177.178 177.300 0.056 0.000 1.259 393 P CA -0.639 62.488 63.100 0.045 0.000 0.826 393 P CB 0.354 32.078 31.700 0.040 0.000 1.064 394 N N -2.536 116.198 118.700 0.056 0.000 2.714 394 N HA -0.151 4.590 4.740 0.001 0.000 0.252 394 N C -0.525 175.047 175.510 0.103 0.000 1.014 394 N CA 0.845 53.935 53.050 0.067 0.000 0.735 394 N CB -1.575 36.944 38.487 0.053 0.000 0.924 394 N HN 0.412 nan 8.380 nan 0.000 0.540 395 T N 0.304 114.922 114.554 0.106 0.000 2.888 395 T HA 0.557 4.908 4.350 0.001 0.000 0.284 395 T C -0.561 174.232 174.700 0.155 0.000 1.017 395 T CA -0.721 61.469 62.100 0.150 0.000 1.022 395 T CB 1.148 70.090 68.868 0.123 0.000 1.013 395 T HN 0.223 nan 8.240 nan 0.000 0.465 396 L N 5.705 127.061 121.223 0.220 0.000 2.290 396 L HA 0.635 4.975 4.340 0.001 0.000 0.284 396 L C -1.045 175.884 176.870 0.098 0.000 1.078 396 L CA 0.061 54.982 54.840 0.135 0.000 0.815 396 L CB 0.622 42.692 42.059 0.018 0.000 1.162 396 L HN 0.373 nan 8.230 nan 0.000 0.435 397 V N 5.094 125.065 119.914 0.095 0.000 2.487 397 V HA 0.551 4.672 4.120 0.001 0.000 0.298 397 V C -0.367 175.836 176.094 0.181 0.000 1.028 397 V CA -0.691 61.686 62.300 0.129 0.000 0.860 397 V CB 1.625 33.500 31.823 0.087 0.000 0.991 397 V HN 0.799 nan 8.190 nan 0.000 0.427 398 E N 4.415 124.666 120.200 0.086 0.000 2.288 398 E HA 0.849 5.200 4.350 0.001 0.000 0.268 398 E C -0.952 175.537 176.600 -0.186 0.000 0.885 398 E CA -0.850 55.573 56.400 0.038 0.000 0.767 398 E CB 2.582 32.341 29.700 0.099 0.000 1.220 398 E HN 0.761 nan 8.360 nan 0.000 0.427 399 M N 0.238 119.650 119.600 -0.313 0.000 2.520 399 M HA 0.755 5.236 4.480 0.001 0.000 0.283 399 M C -1.956 174.284 176.300 -0.100 0.000 1.237 399 M CA -0.731 54.213 55.300 -0.594 0.000 0.885 399 M CB 1.427 33.164 32.600 -1.438 0.000 1.727 399 M HN 0.564 nan 8.290 nan 0.000 0.468 400 W N 0.706 121.859 121.300 -0.244 0.000 3.372 400 W HA 0.820 5.481 4.660 0.002 0.000 0.315 400 W C -1.961 174.581 176.519 0.038 0.000 1.223 400 W CA -0.389 56.902 57.345 -0.090 0.000 1.202 400 W CB 0.768 30.203 29.460 -0.042 0.000 1.367 400 W HN 1.167 nan 8.180 nan 0.000 0.531 401 Q N 2.100 121.971 119.800 0.119 0.000 2.737 401 Q HA 0.833 5.174 4.340 0.001 0.000 0.307 401 Q C -1.154 174.693 176.000 -0.255 0.000 0.905 401 Q CA -1.267 54.502 55.803 -0.056 0.000 0.753 401 Q CB 1.619 30.301 28.738 -0.093 0.000 1.463 401 Q HN 0.875 nan 8.270 nan 0.000 0.455 402 A N 0.998 123.418 122.820 -0.666 0.000 2.246 402 A HA 0.557 4.878 4.320 0.001 0.000 0.291 402 A C -0.188 177.247 177.584 -0.249 0.000 1.103 402 A CA -0.116 51.447 52.037 -0.790 0.000 0.844 402 A CB 0.023 18.489 19.000 -0.889 0.000 1.136 402 A HN 0.824 nan 8.150 nan 0.000 0.500 403 N N -0.711 117.863 118.700 -0.211 0.000 2.374 403 N HA 0.376 5.117 4.740 0.001 0.000 0.284 403 N C 0.897 176.212 175.510 -0.324 0.000 1.280 403 N CA 0.228 53.057 53.050 -0.368 0.000 0.963 403 N CB 0.007 38.350 38.487 -0.239 0.000 1.141 403 N HN 0.609 nan 8.380 nan 0.000 0.565 404 A N -1.270 121.336 122.820 -0.357 0.000 2.024 404 A HA 0.034 4.354 4.320 0.001 0.000 0.220 404 A C 1.893 179.411 177.584 -0.110 0.000 1.164 404 A CA 1.731 53.625 52.037 -0.238 0.000 0.643 404 A CB -1.496 17.367 19.000 -0.228 0.000 0.806 404 A HN 0.817 nan 8.150 nan 0.000 0.451 405 G N -2.087 106.675 108.800 -0.064 0.000 2.683 405 G HA2 0.354 4.315 3.960 0.001 0.000 0.213 405 G HA3 0.354 4.315 3.960 0.001 0.000 0.213 405 G C 1.105 176.125 174.900 0.200 0.000 1.142 405 G CA 0.545 45.672 45.100 0.045 0.000 0.793 405 G HN 1.657 nan 8.290 nan 0.000 0.534 406 G N -0.805 108.075 108.800 0.133 0.000 2.131 406 G HA2 -0.195 3.766 3.960 0.001 0.000 0.201 406 G HA3 -0.195 3.766 3.960 0.001 0.000 0.201 406 G C 0.156 175.177 174.900 0.202 0.000 1.000 406 G CA 0.141 45.394 45.100 0.255 0.000 0.680 406 G HN 0.667 nan 8.290 nan 0.000 0.514 407 R N -0.059 120.488 120.500 0.078 0.000 2.393 407 R HA 0.702 5.042 4.340 0.001 0.000 0.310 407 R C -0.521 175.759 176.300 -0.034 0.000 0.968 407 R CA -0.848 55.304 56.100 0.087 0.000 0.867 407 R CB 0.328 30.668 30.300 0.067 0.000 1.124 407 R HN 0.142 nan 8.270 nan 0.000 0.450 408 Y N 2.144 122.427 120.300 -0.028 0.000 2.352 408 Y HA 0.365 4.915 4.550 0.001 0.000 0.326 408 Y C 0.829 176.747 175.900 0.031 0.000 1.166 408 Y CA -0.523 57.576 58.100 -0.002 0.000 1.182 408 Y CB 1.282 39.714 38.460 -0.047 0.000 1.216 408 Y HN 0.399 nan 8.280 nan 0.000 0.474 409 R N 3.478 124.078 120.500 0.167 0.000 3.710 409 R HA 0.091 4.432 4.340 0.001 0.000 0.201 409 R C -1.219 175.160 176.300 0.132 0.000 1.641 409 R CA 0.168 56.308 56.100 0.067 0.000 1.390 409 R CB -0.661 29.587 30.300 -0.087 0.000 1.341 409 R HN 0.644 nan 8.270 nan 0.000 0.728 410 H N 1.221 120.320 119.070 0.049 0.000 2.954 410 H HA 0.115 4.672 4.556 0.001 0.000 0.361 410 H C -0.019 175.313 175.328 0.007 0.000 1.122 410 H CA -0.630 55.425 56.048 0.012 0.000 1.217 410 H CB 1.492 31.245 29.762 -0.016 0.000 1.776 410 H HN 0.216 nan 8.280 nan 0.000 0.533 411 K N 2.348 122.742 120.400 -0.011 0.000 2.049 411 K HA -0.252 4.068 4.320 0.001 0.000 0.219 411 K C 1.182 177.889 176.600 0.178 0.000 1.056 411 K CA 2.495 58.809 56.287 0.045 0.000 0.946 411 K CB -0.034 32.429 32.500 -0.062 0.000 0.723 411 K HN 0.617 nan 8.250 nan 0.000 0.453 412 N N 0.528 119.460 118.700 0.386 0.000 2.573 412 N HA -0.109 4.631 4.740 0.001 0.000 0.187 412 N C -0.173 175.391 175.510 0.090 0.000 1.107 412 N CA -0.084 53.080 53.050 0.191 0.000 0.918 412 N CB 0.060 38.625 38.487 0.130 0.000 0.966 412 N HN 0.155 nan 8.380 nan 0.000 0.448 413 D N 0.836 121.313 120.400 0.128 0.000 2.411 413 D HA 0.103 4.744 4.640 0.001 0.000 0.225 413 D C 0.283 176.648 176.300 0.109 0.000 1.156 413 D CA -0.248 53.805 54.000 0.089 0.000 0.874 413 D CB 0.450 41.317 40.800 0.111 0.000 1.034 413 D HN -0.052 nan 8.370 nan 0.000 0.502 414 R N 3.203 123.767 120.500 0.108 0.000 2.468 414 R HA 0.033 4.374 4.340 0.001 0.000 0.280 414 R C 0.034 176.425 176.300 0.150 0.000 0.963 414 R CA -0.576 55.586 56.100 0.103 0.000 1.083 414 R CB -0.638 29.710 30.300 0.079 0.000 1.200 414 R HN 0.443 nan 8.270 nan 0.000 0.541 415 Y N 2.722 123.050 120.300 0.047 0.000 2.578 415 Y HA -0.088 4.463 4.550 0.001 0.000 0.339 415 Y C 1.660 177.593 175.900 0.056 0.000 1.231 415 Y CA -0.502 57.632 58.100 0.057 0.000 1.461 415 Y CB 0.813 39.322 38.460 0.082 0.000 1.323 415 Y HN 0.054 nan 8.280 nan 0.000 0.590 416 L N 3.659 124.652 121.223 -0.383 0.000 2.551 416 L HA 0.252 4.593 4.340 0.001 0.000 0.228 416 L C 0.546 177.134 176.870 -0.471 0.000 1.153 416 L CA 0.824 55.456 54.840 -0.346 0.000 0.851 416 L CB -1.131 40.823 42.059 -0.174 0.000 0.959 416 L HN 0.661 nan 8.230 nan 0.000 0.451 417 A N 2.388 124.700 122.820 -0.846 0.000 2.440 417 A HA 0.512 4.833 4.320 0.001 0.000 0.251 417 A C -2.133 175.331 177.584 -0.201 0.000 1.089 417 A CA -1.188 50.580 52.037 -0.449 0.000 0.779 417 A CB -0.455 18.308 19.000 -0.395 0.000 1.022 417 A HN 0.263 nan 8.150 nan 0.000 0.492 418 P HA 0.223 nan 4.420 nan 0.000 0.272 418 P C -0.326 176.953 177.300 -0.035 0.000 1.230 418 P CA -0.119 62.945 63.100 -0.061 0.000 0.788 418 P CB 0.547 32.221 31.700 -0.044 0.000 0.949 419 L N 1.140 122.356 121.223 -0.013 0.000 2.466 419 L HA 0.244 4.585 4.340 0.001 0.000 0.257 419 L C 1.015 177.885 176.870 0.001 0.000 1.189 419 L CA -0.045 54.794 54.840 -0.002 0.000 0.813 419 L CB 0.190 42.254 42.059 0.007 0.000 1.118 419 L HN 0.374 nan 8.230 nan 0.000 0.471 420 D N 1.381 121.786 120.400 0.008 0.000 2.349 420 D HA 0.230 4.871 4.640 0.001 0.000 0.232 420 D C -1.912 174.424 176.300 0.059 0.000 1.071 420 D CA -1.986 52.030 54.000 0.027 0.000 0.832 420 D CB 2.070 42.882 40.800 0.019 0.000 1.086 420 D HN 0.113 nan 8.370 nan 0.000 0.504 421 P HA -0.104 nan 4.420 nan 0.000 0.217 421 P C 0.060 177.532 177.300 0.285 0.000 1.148 421 P CA 1.263 64.462 63.100 0.165 0.000 0.834 421 P CB 0.229 31.998 31.700 0.116 0.000 0.783 422 N N -2.565 116.272 118.700 0.229 0.000 2.251 422 N HA 0.170 4.911 4.740 0.001 0.000 0.217 422 N C -0.521 175.189 175.510 0.333 0.000 1.124 422 N CA -0.213 53.023 53.050 0.309 0.000 0.843 422 N CB -0.019 38.578 38.487 0.185 0.000 1.024 422 N HN 0.082 nan 8.380 nan 0.000 0.501 423 F N -0.643 119.245 119.950 -0.103 0.000 2.557 423 F HA 0.567 5.095 4.527 0.001 0.000 0.316 423 F C 0.859 176.182 175.800 -0.795 0.000 1.141 423 F CA -0.945 56.888 58.000 -0.278 0.000 0.922 423 F CB 1.384 40.281 39.000 -0.171 0.000 1.194 423 F HN -0.090 nan 8.300 nan 0.000 0.443 424 G N 1.889 109.909 108.800 -1.300 0.000 2.599 424 G HA2 0.374 4.335 3.960 0.001 0.000 0.210 424 G HA3 0.374 4.335 3.960 0.001 0.000 0.210 424 G C 0.949 175.305 174.900 -0.907 0.000 1.177 424 G CA 0.263 44.693 45.100 -1.117 0.000 0.835 424 G HN 1.759 nan 8.290 nan 0.000 0.575 425 G N -1.292 106.782 108.800 -1.210 0.000 2.135 425 G HA2 -0.039 3.922 3.960 0.001 0.000 0.183 425 G HA3 -0.039 3.922 3.960 0.001 0.000 0.183 425 G C -0.182 174.577 174.900 -0.235 0.000 1.004 425 G CA -0.000 44.660 45.100 -0.733 0.000 0.677 425 G HN 1.053 nan 8.290 nan 0.000 0.512 426 V N -0.328 119.468 119.914 -0.197 0.000 2.604 426 V HA 0.969 5.090 4.120 0.001 0.000 0.305 426 V C 0.624 176.702 176.094 -0.027 0.000 1.043 426 V CA -0.083 62.189 62.300 -0.047 0.000 0.888 426 V CB 1.782 33.598 31.823 -0.011 0.000 0.995 426 V HN 1.194 nan 8.190 nan 0.000 0.429 427 G N 3.610 112.390 108.800 -0.034 0.000 2.718 427 G HA2 0.827 4.788 3.960 0.001 0.000 0.295 427 G HA3 0.827 4.788 3.960 0.001 0.000 0.295 427 G C -1.311 173.701 174.900 0.186 0.000 1.421 427 G CA -0.974 44.174 45.100 0.079 0.000 0.902 427 G HN 0.895 nan 8.290 nan 0.000 0.501 428 R N -1.469 119.332 120.500 0.502 0.000 2.739 428 R HA 0.844 5.184 4.340 0.001 0.000 0.271 428 R C -1.458 175.052 176.300 0.349 0.000 1.010 428 R CA -0.942 55.420 56.100 0.438 0.000 0.897 428 R CB 1.654 32.122 30.300 0.281 0.000 1.236 428 R HN 1.078 nan 8.270 nan 0.000 0.466 429 C N 1.862 121.216 119.300 0.090 0.000 3.146 429 C HA 0.455 4.916 4.460 0.001 0.000 0.405 429 C C -1.572 173.262 174.990 -0.261 0.000 1.012 429 C CA -0.734 58.132 59.018 -0.254 0.000 1.217 429 C CB 1.284 28.728 27.740 -0.493 0.000 1.599 429 C HN 0.914 nan 8.230 nan 0.000 0.567 430 L N 5.631 126.565 121.223 -0.482 0.000 2.305 430 L HA 0.619 4.960 4.340 0.001 0.000 0.281 430 L C 1.142 177.937 176.870 -0.124 0.000 1.085 430 L CA 0.805 55.478 54.840 -0.277 0.000 0.813 430 L CB 1.716 43.513 42.059 -0.437 0.000 1.157 430 L HN 0.934 nan 8.230 nan 0.000 0.436 431 T N 0.423 114.976 114.554 -0.002 0.000 2.926 431 T HA 0.247 4.598 4.350 0.001 0.000 0.307 431 T C 0.067 174.789 174.700 0.037 0.000 1.059 431 T CA -0.680 61.456 62.100 0.061 0.000 1.122 431 T CB 0.399 69.329 68.868 0.102 0.000 0.972 431 T HN 0.679 nan 8.240 nan 0.000 0.545 432 D N 1.005 121.444 120.400 0.066 0.000 2.414 432 D HA 0.115 4.756 4.640 0.001 0.000 0.259 432 D C 1.588 177.930 176.300 0.071 0.000 1.269 432 D CA -0.160 53.878 54.000 0.064 0.000 1.028 432 D CB 0.044 40.897 40.800 0.087 0.000 1.093 432 D HN 0.548 nan 8.370 nan 0.000 0.545 433 S N -1.422 114.318 115.700 0.068 0.000 2.469 433 S HA -0.159 4.312 4.470 0.001 0.000 0.238 433 S C 0.683 175.326 174.600 0.071 0.000 0.998 433 S CA 0.817 59.053 58.200 0.060 0.000 0.957 433 S CB -0.325 62.906 63.200 0.051 0.000 0.764 433 S HN 0.475 nan 8.310 nan 0.000 0.514 434 D N 0.784 121.255 120.400 0.119 0.000 2.363 434 D HA 0.271 4.912 4.640 0.001 0.000 0.214 434 D C 1.278 177.547 176.300 -0.051 0.000 1.093 434 D CA 0.624 54.699 54.000 0.125 0.000 0.837 434 D CB 0.340 41.351 40.800 0.352 0.000 0.948 434 D HN 0.587 nan 8.370 nan 0.000 0.507 435 G N 0.968 109.747 108.800 -0.034 0.000 2.143 435 G HA2 -0.298 3.663 3.960 0.001 0.000 0.248 435 G HA3 -0.298 3.663 3.960 0.001 0.000 0.248 435 G C -0.140 174.651 174.900 -0.182 0.000 0.991 435 G CA -0.129 44.907 45.100 -0.106 0.000 0.689 435 G HN 0.277 nan 8.290 nan 0.000 0.522 436 Y N -0.214 120.117 120.300 0.053 0.000 2.320 436 Y HA 0.636 5.187 4.550 0.001 0.000 0.324 436 Y C 0.562 176.500 175.900 0.062 0.000 1.190 436 Y CA -0.401 57.711 58.100 0.019 0.000 1.215 436 Y CB 1.013 39.449 38.460 -0.040 0.000 1.221 436 Y HN 0.461 nan 8.280 nan 0.000 0.486 437 Y N -1.011 119.380 120.300 0.152 0.000 2.588 437 Y HA 0.828 5.379 4.550 0.001 0.000 0.343 437 Y C -1.113 174.798 175.900 0.018 0.000 1.065 437 Y CA -1.431 56.675 58.100 0.011 0.000 1.038 437 Y CB 1.743 40.209 38.460 0.011 0.000 1.297 437 Y HN 0.510 nan 8.280 nan 0.000 0.467 438 S N 1.298 116.958 115.700 -0.066 0.000 2.543 438 S HA 0.805 5.276 4.470 0.001 0.000 0.274 438 S C -1.988 172.517 174.600 -0.158 0.000 1.149 438 S CA -0.747 57.420 58.200 -0.055 0.000 0.866 438 S CB 1.246 64.439 63.200 -0.012 0.000 1.111 438 S HN 0.665 nan 8.310 nan 0.000 0.457 439 F N 0.681 120.829 119.950 0.330 0.000 2.599 439 F HA 0.724 5.252 4.527 0.001 0.000 0.311 439 F C 0.179 176.077 175.800 0.163 0.000 1.076 439 F CA -0.716 57.434 58.000 0.250 0.000 0.937 439 F CB 2.220 41.370 39.000 0.250 0.000 1.282 439 F HN 0.778 nan 8.300 nan 0.000 0.460 440 R N 1.376 122.054 120.500 0.297 0.000 2.513 440 R HA 0.738 5.079 4.340 0.001 0.000 0.301 440 R C -1.261 175.150 176.300 0.186 0.000 0.968 440 R CA -0.030 56.179 56.100 0.181 0.000 0.872 440 R CB 1.999 32.346 30.300 0.079 0.000 1.177 440 R HN 0.891 nan 8.270 nan 0.000 0.444 441 T N 2.979 117.641 114.554 0.180 0.000 2.661 441 T HA 0.455 4.806 4.350 0.001 0.000 0.305 441 T C -1.471 173.284 174.700 0.092 0.000 1.441 441 T CA -0.605 61.604 62.100 0.182 0.000 0.999 441 T CB 0.760 69.749 68.868 0.203 0.000 1.650 441 T HN 0.511 nan 8.240 nan 0.000 0.489 442 I N 0.127 120.697 120.570 -0.001 0.000 2.607 442 I HA 0.729 4.900 4.170 0.001 0.000 0.305 442 I C -0.138 175.863 176.117 -0.192 0.000 0.995 442 I CA -0.986 60.226 61.300 -0.147 0.000 1.148 442 I CB 1.084 38.910 38.000 -0.291 0.000 1.323 442 I HN 0.633 nan 8.210 nan 0.000 0.461 443 K N 5.493 125.753 120.400 -0.234 0.000 2.379 443 K HA 0.368 4.689 4.320 0.001 0.000 0.284 443 K C -2.300 174.074 176.600 -0.377 0.000 1.044 443 K CA -1.418 54.632 56.287 -0.396 0.000 0.974 443 K CB 0.444 32.635 32.500 -0.516 0.000 0.962 443 K HN 0.539 nan 8.250 nan 0.000 0.474 444 P HA 0.087 nan 4.420 nan 0.000 0.272 444 P C -0.307 176.870 177.300 -0.204 0.000 1.223 444 P CA -0.359 62.585 63.100 -0.259 0.000 0.784 444 P CB 1.030 32.601 31.700 -0.216 0.000 0.923 445 G N 2.158 110.894 108.800 -0.107 0.000 2.476 445 G HA2 0.510 4.470 3.960 0.001 0.000 0.286 445 G HA3 0.510 4.470 3.960 0.001 0.000 0.286 445 G C -2.656 172.321 174.900 0.128 0.000 1.177 445 G CA -1.470 43.629 45.100 -0.001 0.000 0.870 445 G HN 0.306 nan 8.290 nan 0.000 0.528 446 P HA 0.312 nan 4.420 nan 0.000 0.272 446 P C -1.223 176.302 177.300 0.375 0.000 1.240 446 P CA -0.026 63.186 63.100 0.188 0.000 0.791 446 P CB 0.407 32.200 31.700 0.154 0.000 0.978 447 Y N -2.493 118.003 120.300 0.327 0.000 2.519 447 Y HA 0.624 5.175 4.550 0.002 0.000 0.336 447 Y C -3.133 172.726 175.900 -0.069 0.000 1.089 447 Y CA -3.379 54.770 58.100 0.082 0.000 1.025 447 Y CB 0.639 39.097 38.460 -0.004 0.000 1.318 447 Y HN 0.178 nan 8.280 nan 0.000 0.452 448 P HA 0.147 nan 4.420 nan 0.000 0.275 448 P C -1.008 176.202 177.300 -0.150 0.000 1.228 448 P CA 0.314 62.833 63.100 -0.969 0.000 0.786 448 P CB 0.922 31.663 31.700 -1.599 0.000 0.927 449 W N 1.568 122.641 121.300 -0.379 0.000 3.083 449 W HA 0.433 5.093 4.660 0.000 0.000 0.333 449 W C -0.866 175.572 176.519 -0.136 0.000 1.217 449 W CA -1.200 56.065 57.345 -0.132 0.000 1.170 449 W CB 0.536 29.996 29.460 -0.000 0.000 1.437 449 W HN 0.154 nan 8.180 nan 0.000 0.557 450 R N 3.016 123.444 120.500 -0.121 0.000 2.612 450 R HA 0.069 4.410 4.340 0.001 0.000 0.273 450 R C -0.250 175.831 176.300 -0.365 0.000 1.376 450 R CA 0.201 56.162 56.100 -0.232 0.000 1.171 450 R CB -0.031 30.218 30.300 -0.085 0.000 1.151 450 R HN 0.595 nan 8.270 nan 0.000 0.560 451 N N 0.571 118.863 118.700 -0.680 0.000 2.833 451 N HA 0.153 4.894 4.740 0.001 0.000 0.168 451 N C 0.544 175.814 175.510 -0.400 0.000 1.383 451 N CA 0.310 52.952 53.050 -0.680 0.000 1.103 451 N CB 0.190 37.866 38.487 -1.351 0.000 1.235 451 N HN 0.364 nan 8.380 nan 0.000 0.437 452 G N -0.377 108.171 108.800 -0.420 0.000 2.588 452 G HA2 0.320 4.280 3.960 0.001 0.000 0.281 452 G HA3 0.320 4.280 3.960 0.001 0.000 0.281 452 G C -1.816 172.942 174.900 -0.236 0.000 1.236 452 G CA -0.739 44.219 45.100 -0.236 0.000 0.969 452 G HN 0.343 nan 8.290 nan 0.000 0.504 453 P HA -0.012 nan 4.420 nan 0.000 0.226 453 P C 0.458 177.694 177.300 -0.107 0.000 1.153 453 P CA 1.042 64.074 63.100 -0.114 0.000 0.777 453 P CB 0.363 32.026 31.700 -0.062 0.000 0.794 454 N N -0.409 118.232 118.700 -0.098 0.000 2.636 454 N HA 0.073 4.813 4.740 0.001 0.000 0.287 454 N C -1.455 174.066 175.510 0.018 0.000 1.817 454 N CA -0.189 52.858 53.050 -0.005 0.000 0.842 454 N CB -0.198 38.360 38.487 0.119 0.000 1.353 454 N HN -0.287 nan 8.380 nan 0.000 0.500 455 D N 0.255 120.522 120.400 -0.222 0.000 2.210 455 D HA 0.371 5.012 4.640 0.001 0.000 0.249 455 D C -0.667 175.536 176.300 -0.160 0.000 1.062 455 D CA 0.318 54.209 54.000 -0.182 0.000 0.891 455 D CB 0.662 41.123 40.800 -0.565 0.000 1.186 455 D HN 0.219 nan 8.370 nan 0.000 0.432 456 W N 1.896 123.297 121.300 0.169 0.000 2.900 456 W HA 0.317 4.978 4.660 0.001 0.000 0.336 456 W C 0.070 176.644 176.519 0.091 0.000 1.064 456 W CA -0.927 56.520 57.345 0.170 0.000 1.237 456 W CB 1.044 30.522 29.460 0.031 0.000 1.391 456 W HN -0.112 nan 8.180 nan 0.000 0.468 457 R N 2.982 123.491 120.500 0.015 0.000 2.442 457 R HA 0.263 4.604 4.340 0.001 0.000 0.291 457 R C -2.215 174.033 176.300 -0.087 0.000 1.069 457 R CA -2.463 53.430 56.100 -0.345 0.000 1.022 457 R CB -0.296 29.438 30.300 -0.943 0.000 0.976 457 R HN 0.113 nan 8.270 nan 0.000 0.443 458 P HA 0.028 nan 4.420 nan 0.000 0.271 458 P C -0.692 176.765 177.300 0.260 0.000 1.233 458 P CA -0.195 62.955 63.100 0.084 0.000 0.789 458 P CB 0.533 32.244 31.700 0.019 0.000 0.951 459 A N 2.342 125.296 122.820 0.224 0.000 2.520 459 A HA 0.349 4.669 4.320 0.001 0.000 0.245 459 A C 0.244 178.081 177.584 0.422 0.000 1.072 459 A CA 0.589 52.760 52.037 0.222 0.000 0.761 459 A CB -0.735 18.293 19.000 0.046 0.000 1.004 459 A HN 0.771 nan 8.150 nan 0.000 0.499 460 H N -0.233 118.922 119.070 0.142 0.000 3.014 460 H HA 0.623 5.179 4.556 0.001 0.000 0.337 460 H C -1.908 173.309 175.328 -0.185 0.000 1.320 460 H CA -1.204 54.746 56.048 -0.163 0.000 1.128 460 H CB 0.847 30.339 29.762 -0.449 0.000 1.862 460 H HN 0.450 nan 8.280 nan 0.000 0.536 461 I N 2.371 122.718 120.570 -0.371 0.000 2.436 461 I HA 0.197 4.368 4.170 0.001 0.000 0.289 461 I C 0.020 175.866 176.117 -0.452 0.000 1.010 461 I CA -0.697 60.396 61.300 -0.346 0.000 1.098 461 I CB 1.702 39.611 38.000 -0.152 0.000 1.266 461 I HN 0.429 nan 8.210 nan 0.000 0.434 462 H N 5.611 124.301 119.070 -0.633 0.000 2.582 462 H HA 0.345 4.902 4.556 0.001 0.000 0.345 462 H C -1.134 173.674 175.328 -0.866 0.000 1.104 462 H CA 0.335 55.818 56.048 -0.942 0.000 1.390 462 H CB 1.251 29.761 29.762 -2.088 0.000 1.461 462 H HN 0.286 nan 8.280 nan 0.000 0.551 463 F N -0.054 119.585 119.950 -0.518 0.000 2.563 463 F HA 0.453 4.981 4.527 0.002 0.000 0.316 463 F C 0.553 176.322 175.800 -0.052 0.000 1.076 463 F CA -0.664 57.185 58.000 -0.252 0.000 0.921 463 F CB 2.433 41.356 39.000 -0.128 0.000 1.209 463 F HN 0.556 nan 8.300 nan 0.000 0.462 464 G N 3.040 111.964 108.800 0.207 0.000 2.707 464 G HA2 0.692 4.653 3.960 0.001 0.000 0.299 464 G HA3 0.692 4.653 3.960 0.001 0.000 0.299 464 G C -1.842 173.172 174.900 0.189 0.000 1.442 464 G CA -0.500 44.745 45.100 0.242 0.000 1.009 464 G HN 0.414 nan 8.290 nan 0.000 0.515 465 I N 1.650 122.322 120.570 0.171 0.000 2.499 465 I HA 0.288 4.459 4.170 0.001 0.000 0.288 465 I C 1.244 177.438 176.117 0.129 0.000 1.048 465 I CA -0.701 60.686 61.300 0.144 0.000 1.062 465 I CB 2.230 40.313 38.000 0.137 0.000 1.238 465 I HN 0.545 nan 8.210 nan 0.000 0.426 466 S N 4.063 119.850 115.700 0.146 0.000 2.335 466 S HA 0.356 4.826 4.470 0.001 0.000 0.217 466 S C 1.182 175.858 174.600 0.127 0.000 1.032 466 S CA 0.524 58.832 58.200 0.180 0.000 0.985 466 S CB -0.721 62.694 63.200 0.358 0.000 0.896 466 S HN 1.504 nan 8.310 nan 0.000 0.445 467 G N 1.987 110.862 108.800 0.124 0.000 2.741 467 G HA2 -0.148 3.812 3.960 0.001 0.000 0.222 467 G HA3 -0.148 3.812 3.960 0.001 0.000 0.222 467 G C -2.131 172.814 174.900 0.075 0.000 1.364 467 G CA -0.202 44.950 45.100 0.087 0.000 0.866 467 G HN 0.420 nan 8.290 nan 0.000 0.555 468 P HA 0.177 nan 4.420 nan 0.000 0.245 468 P C 0.599 177.911 177.300 0.020 0.000 1.212 468 P CA 1.583 64.735 63.100 0.087 0.000 0.774 468 P CB 0.127 31.951 31.700 0.206 0.000 0.999 469 S N -0.895 114.735 115.700 -0.117 0.000 2.643 469 S HA 0.343 4.813 4.470 0.001 0.000 0.270 469 S C 0.846 175.336 174.600 -0.184 0.000 1.166 469 S CA -0.761 57.327 58.200 -0.187 0.000 0.815 469 S CB 0.187 63.172 63.200 -0.357 0.000 1.139 469 S HN -0.041 nan 8.310 nan 0.000 0.472 470 I N -1.154 119.333 120.570 -0.138 0.000 2.830 470 I HA 0.262 4.433 4.170 0.001 0.000 0.263 470 I C 2.139 178.176 176.117 -0.133 0.000 1.230 470 I CA 0.940 62.188 61.300 -0.086 0.000 1.480 470 I CB -0.675 37.301 38.000 -0.040 0.000 1.095 470 I HN 0.669 nan 8.210 nan 0.000 0.455 471 A N 2.116 124.784 122.820 -0.253 0.000 1.969 471 A HA -0.158 4.162 4.320 0.001 0.000 0.218 471 A C 2.460 179.877 177.584 -0.278 0.000 1.169 471 A CA 2.332 54.195 52.037 -0.289 0.000 0.635 471 A CB -1.147 17.616 19.000 -0.395 0.000 0.810 471 A HN 0.643 nan 8.150 nan 0.000 0.445 472 T N -2.208 112.143 114.554 -0.339 0.000 3.051 472 T HA 0.101 4.451 4.350 0.001 0.000 0.255 472 T C 0.932 175.603 174.700 -0.049 0.000 1.085 472 T CA 0.566 62.560 62.100 -0.176 0.000 1.109 472 T CB -0.408 68.363 68.868 -0.162 0.000 0.921 472 T HN 0.397 nan 8.240 nan 0.000 0.488 473 K N 1.661 122.038 120.400 -0.038 0.000 2.550 473 K HA 0.235 4.556 4.320 0.001 0.000 0.280 473 K C -0.742 175.882 176.600 0.039 0.000 0.987 473 K CA -0.125 56.178 56.287 0.027 0.000 1.048 473 K CB -0.042 32.483 32.500 0.043 0.000 0.879 473 K HN 0.385 nan 8.250 nan 0.000 0.491 474 L N 4.656 125.926 121.223 0.078 0.000 2.505 474 L HA 0.556 4.896 4.340 0.001 0.000 0.259 474 L C -1.747 175.201 176.870 0.130 0.000 0.952 474 L CA -0.497 54.398 54.840 0.091 0.000 0.840 474 L CB 1.641 43.764 42.059 0.107 0.000 1.358 474 L HN 0.805 nan 8.230 nan 0.000 0.409 475 I N 3.174 123.824 120.570 0.133 0.000 2.474 475 I HA 0.710 4.881 4.170 0.001 0.000 0.294 475 I C -0.180 176.023 176.117 0.143 0.000 1.005 475 I CA -0.210 61.194 61.300 0.173 0.000 1.113 475 I CB 2.193 40.326 38.000 0.222 0.000 1.289 475 I HN 0.744 nan 8.210 nan 0.000 0.436 476 T N 4.234 118.865 114.554 0.127 0.000 2.671 476 T HA 0.456 4.806 4.350 0.001 0.000 0.300 476 T C -1.821 172.844 174.700 -0.059 0.000 1.238 476 T CA -0.499 61.641 62.100 0.066 0.000 1.020 476 T CB 1.813 70.745 68.868 0.107 0.000 1.503 476 T HN 0.589 nan 8.240 nan 0.000 0.497 477 Q N 1.024 120.697 119.800 -0.212 0.000 2.372 477 Q HA 0.607 4.948 4.340 0.001 0.000 0.273 477 Q C -1.373 174.129 176.000 -0.829 0.000 1.078 477 Q CA -0.736 54.737 55.803 -0.550 0.000 0.806 477 Q CB 3.049 31.351 28.738 -0.726 0.000 1.332 477 Q HN 0.620 nan 8.270 nan 0.000 0.435 478 L N 2.177 122.798 121.223 -1.003 0.000 2.309 478 L HA 0.579 4.920 4.340 0.001 0.000 0.282 478 L C -1.664 174.472 176.870 -1.223 0.000 1.036 478 L CA -0.534 53.522 54.840 -1.305 0.000 0.806 478 L CB 0.719 41.873 42.059 -1.509 0.000 1.220 478 L HN 0.609 nan 8.230 nan 0.000 0.429 479 Y N 2.885 122.807 120.300 -0.630 0.000 2.598 479 Y HA 0.531 5.082 4.550 0.001 0.000 0.340 479 Y C -0.788 174.720 175.900 -0.652 0.000 1.038 479 Y CA -0.743 57.083 58.100 -0.456 0.000 1.100 479 Y CB 1.484 39.819 38.460 -0.209 0.000 1.281 479 Y HN 0.329 nan 8.280 nan 0.000 0.488 480 F N 0.370 120.306 119.950 -0.023 0.000 2.436 480 F HA 0.299 4.826 4.527 0.001 0.000 0.340 480 F C 0.461 176.274 175.800 0.022 0.000 1.113 480 F CA -1.133 56.792 58.000 -0.124 0.000 1.022 480 F CB 1.226 40.062 39.000 -0.273 0.000 1.128 480 F HN 0.467 nan 8.300 nan 0.000 0.466 481 E N 1.660 122.008 120.200 0.247 0.000 2.568 481 E HA 0.210 4.561 4.350 0.001 0.000 0.262 481 E C 1.244 177.953 176.600 0.182 0.000 0.961 481 E CA 1.309 57.837 56.400 0.214 0.000 0.945 481 E CB 0.246 30.120 29.700 0.291 0.000 0.924 481 E HN 0.912 nan 8.360 nan 0.000 0.467 482 G N 3.961 112.827 108.800 0.111 0.000 2.205 482 G HA2 -0.318 3.642 3.960 0.001 0.000 0.261 482 G HA3 -0.318 3.642 3.960 0.001 0.000 0.261 482 G C 0.106 175.037 174.900 0.053 0.000 0.980 482 G CA 0.229 45.373 45.100 0.074 0.000 0.632 482 G HN 0.740 nan 8.290 nan 0.000 0.533 483 D N 1.693 122.133 120.400 0.067 0.000 2.451 483 D HA 0.229 4.869 4.640 0.001 0.000 0.254 483 D C 0.158 176.456 176.300 -0.003 0.000 1.204 483 D CA -0.992 53.031 54.000 0.039 0.000 0.896 483 D CB 1.169 42.017 40.800 0.079 0.000 1.136 483 D HN 0.257 nan 8.370 nan 0.000 0.499 484 P HA -0.103 nan 4.420 nan 0.000 0.225 484 P C 1.641 178.912 177.300 -0.048 0.000 1.148 484 P CA 0.577 63.656 63.100 -0.035 0.000 0.779 484 P CB 0.357 32.033 31.700 -0.039 0.000 0.780 485 L N -1.096 120.097 121.223 -0.049 0.000 2.313 485 L HA -0.026 4.315 4.340 0.001 0.000 0.214 485 L C 2.642 179.460 176.870 -0.087 0.000 1.119 485 L CA 0.466 55.277 54.840 -0.048 0.000 0.809 485 L CB -0.611 41.434 42.059 -0.023 0.000 0.933 485 L HN -0.148 nan 8.230 nan 0.000 0.449 486 I N 0.856 121.353 120.570 -0.122 0.000 2.113 486 I HA -0.254 3.917 4.170 0.001 0.000 0.242 486 I C -0.292 175.700 176.117 -0.208 0.000 1.064 486 I CA 1.642 62.801 61.300 -0.236 0.000 1.320 486 I CB -1.634 36.227 38.000 -0.231 0.000 1.028 486 I HN 0.264 nan 8.210 nan 0.000 0.406 487 P HA -0.111 nan 4.420 nan 0.000 0.230 487 P C 1.413 178.666 177.300 -0.078 0.000 1.158 487 P CA 1.494 64.533 63.100 -0.101 0.000 0.769 487 P CB -0.090 31.569 31.700 -0.069 0.000 0.807 488 M N -1.989 117.571 119.600 -0.066 0.000 2.428 488 M HA 0.079 4.560 4.480 0.001 0.000 0.239 488 M C 0.596 176.890 176.300 -0.010 0.000 1.121 488 M CA -0.057 55.227 55.300 -0.027 0.000 1.019 488 M CB 0.019 32.618 32.600 -0.002 0.000 1.485 488 M HN -0.115 nan 8.290 nan 0.000 0.484 489 C N 2.361 121.627 119.300 -0.058 0.000 2.394 489 C HA 0.264 4.725 4.460 0.001 0.000 0.362 489 C C -1.166 173.801 174.990 -0.040 0.000 1.268 489 C CA -1.669 57.327 59.018 -0.038 0.000 1.828 489 C CB 0.411 28.062 27.740 -0.148 0.000 2.442 489 C HN 0.263 nan 8.230 nan 0.000 0.549 490 P HA -0.116 nan 4.420 nan 0.000 0.218 490 P C 1.513 178.796 177.300 -0.029 0.000 1.148 490 P CA 1.571 64.712 63.100 0.067 0.000 0.822 490 P CB 0.017 31.820 31.700 0.171 0.000 0.784 491 I N -1.407 119.062 120.570 -0.169 0.000 2.226 491 I HA -0.188 3.983 4.170 0.001 0.000 0.245 491 I C 2.116 178.102 176.117 -0.218 0.000 1.100 491 I CA 1.444 62.518 61.300 -0.377 0.000 1.374 491 I CB -0.964 36.651 38.000 -0.642 0.000 1.057 491 I HN -0.132 nan 8.210 nan 0.000 0.413 492 V N 1.214 120.990 119.914 -0.231 0.000 2.307 492 V HA -0.249 3.872 4.120 0.001 0.000 0.245 492 V C 2.249 178.252 176.094 -0.152 0.000 1.045 492 V CA 1.749 63.904 62.300 -0.241 0.000 1.024 492 V CB -0.716 30.859 31.823 -0.412 0.000 0.651 492 V HN 0.385 nan 8.190 nan 0.000 0.449 493 K N 1.091 121.418 120.400 -0.121 0.000 2.519 493 K HA -0.120 4.201 4.320 0.001 0.000 0.196 493 K C 2.155 178.732 176.600 -0.038 0.000 1.041 493 K CA 1.283 57.527 56.287 -0.073 0.000 0.954 493 K CB -0.299 32.170 32.500 -0.052 0.000 0.774 493 K HN 0.672 nan 8.250 nan 0.000 0.480 494 S N 0.638 116.320 115.700 -0.029 0.000 2.447 494 S HA -0.068 4.402 4.470 0.001 0.000 0.233 494 S C 0.860 175.453 174.600 -0.012 0.000 1.006 494 S CA 0.383 58.595 58.200 0.020 0.000 0.957 494 S CB -0.328 62.911 63.200 0.065 0.000 0.773 494 S HN 0.158 nan 8.310 nan 0.000 0.507 495 I N 1.962 122.494 120.570 -0.062 0.000 2.301 495 I HA 0.335 4.506 4.170 0.001 0.000 0.292 495 I C 1.405 177.451 176.117 -0.118 0.000 1.046 495 I CA -0.341 60.889 61.300 -0.116 0.000 1.282 495 I CB 1.213 39.101 38.000 -0.185 0.000 1.409 495 I HN 0.208 nan 8.210 nan 0.000 0.484 496 A N 5.558 128.320 122.820 -0.097 0.000 1.930 496 A HA -0.129 4.191 4.320 0.001 0.000 0.217 496 A C 1.269 178.798 177.584 -0.091 0.000 1.175 496 A CA 1.152 53.147 52.037 -0.069 0.000 0.627 496 A CB -0.236 18.747 19.000 -0.029 0.000 0.815 496 A HN 0.706 nan 8.150 nan 0.000 0.443 497 N N 0.215 118.823 118.700 -0.152 0.000 2.422 497 N HA 0.196 4.937 4.740 0.001 0.000 0.264 497 N C -1.840 173.552 175.510 -0.196 0.000 1.063 497 N CA -2.284 50.675 53.050 -0.150 0.000 0.959 497 N CB 1.435 39.835 38.487 -0.144 0.000 1.087 497 N HN 0.012 nan 8.380 nan 0.000 0.483 498 P HA -0.140 nan 4.420 nan 0.000 0.218 498 P C 0.337 177.582 177.300 -0.090 0.000 1.148 498 P CA 1.369 64.413 63.100 -0.093 0.000 0.822 498 P CB 0.496 32.168 31.700 -0.046 0.000 0.784 499 E N 0.303 120.467 120.200 -0.060 0.000 2.106 499 E HA -0.085 4.266 4.350 0.001 0.000 0.192 499 E C 2.289 178.847 176.600 -0.070 0.000 0.984 499 E CA 1.159 57.577 56.400 0.030 0.000 0.806 499 E CB -0.598 29.226 29.700 0.207 0.000 0.750 499 E HN 0.199 nan 8.360 nan 0.000 0.458 500 A N 1.056 123.555 122.820 -0.536 0.000 1.930 500 A HA -0.120 4.201 4.320 0.001 0.000 0.217 500 A C 2.502 179.864 177.584 -0.370 0.000 1.175 500 A CA 0.991 52.459 52.037 -0.949 0.000 0.627 500 A CB -0.598 17.410 19.000 -1.655 0.000 0.815 500 A HN 0.119 nan 8.150 nan 0.000 0.443 501 V N 0.101 119.854 119.914 -0.269 0.000 2.343 501 V HA -0.277 3.844 4.120 0.001 0.000 0.247 501 V C 2.670 178.734 176.094 -0.049 0.000 1.051 501 V CA 2.002 64.216 62.300 -0.143 0.000 1.036 501 V CB -0.781 30.956 31.823 -0.143 0.000 0.654 501 V HN 0.536 nan 8.190 nan 0.000 0.451 502 Q N -0.266 119.514 119.800 -0.033 0.000 2.181 502 Q HA -0.261 4.080 4.340 0.001 0.000 0.205 502 Q C 2.239 178.275 176.000 0.059 0.000 0.980 502 Q CA 1.511 57.327 55.803 0.022 0.000 0.862 502 Q CB -0.387 28.372 28.738 0.034 0.000 0.905 502 Q HN 0.682 nan 8.270 nan 0.000 0.429 503 Q N -0.224 119.611 119.800 0.058 0.000 2.364 503 Q HA -0.053 4.288 4.340 0.001 0.000 0.209 503 Q C 1.472 177.549 176.000 0.130 0.000 0.977 503 Q CA 0.554 56.406 55.803 0.081 0.000 0.885 503 Q CB 0.165 28.973 28.738 0.118 0.000 0.941 503 Q HN 0.372 nan 8.270 nan 0.000 0.464 504 L N 0.153 121.481 121.223 0.176 0.000 2.640 504 L HA 0.224 4.565 4.340 0.001 0.000 0.230 504 L C 0.351 177.358 176.870 0.229 0.000 1.123 504 L CA -0.221 54.794 54.840 0.291 0.000 0.900 504 L CB 0.425 42.617 42.059 0.221 0.000 1.146 504 L HN 0.064 nan 8.230 nan 0.000 0.484 505 I N 1.408 122.092 120.570 0.191 0.000 2.301 505 I HA 0.252 4.422 4.170 0.001 0.000 0.292 505 I C 0.645 176.854 176.117 0.154 0.000 1.046 505 I CA -0.263 61.107 61.300 0.116 0.000 1.282 505 I CB 1.128 39.185 38.000 0.095 0.000 1.409 505 I HN -0.015 nan 8.210 nan 0.000 0.484 506 A N 8.103 130.941 122.820 0.030 0.000 2.401 506 A HA 0.388 4.709 4.320 0.001 0.000 0.259 506 A C 0.046 177.799 177.584 0.281 0.000 1.103 506 A CA -0.520 51.607 52.037 0.150 0.000 0.789 506 A CB 0.326 19.244 19.000 -0.137 0.000 1.035 506 A HN 0.563 nan 8.150 nan 0.000 0.491 507 K N 1.843 122.413 120.400 0.284 0.000 2.130 507 K HA 0.336 4.657 4.320 0.001 0.000 0.268 507 K C -0.462 176.227 176.600 0.148 0.000 0.983 507 K CA -0.841 55.580 56.287 0.224 0.000 0.893 507 K CB 1.527 34.100 32.500 0.122 0.000 1.066 507 K HN 0.597 nan 8.250 nan 0.000 0.450 508 L N 2.262 123.481 121.223 -0.007 0.000 2.513 508 L HA 0.010 4.350 4.340 0.001 0.000 0.272 508 L C -0.143 176.593 176.870 -0.225 0.000 1.187 508 L CA 0.707 55.286 54.840 -0.435 0.000 0.895 508 L CB 0.070 41.967 42.059 -0.270 0.000 1.147 508 L HN 0.503 nan 8.230 nan 0.000 0.483 509 D N 5.089 125.329 120.400 -0.267 0.000 2.434 509 D HA 0.161 4.802 4.640 0.001 0.000 0.275 509 D C 0.874 177.112 176.300 -0.104 0.000 1.172 509 D CA -0.372 53.558 54.000 -0.116 0.000 0.916 509 D CB 0.615 41.386 40.800 -0.049 0.000 1.041 509 D HN 0.498 nan 8.370 nan 0.000 0.501 510 M N 1.098 120.644 119.600 -0.091 0.000 2.202 510 M HA -0.123 4.358 4.480 0.001 0.000 0.262 510 M C 1.196 177.470 176.300 -0.043 0.000 1.063 510 M CA 0.872 56.133 55.300 -0.066 0.000 1.097 510 M CB -0.723 31.846 32.600 -0.052 0.000 1.382 510 M HN 0.352 nan 8.290 nan 0.000 0.413 511 N N 0.480 119.158 118.700 -0.036 0.000 2.364 511 N HA -0.140 4.601 4.740 0.001 0.000 0.183 511 N C 1.145 176.638 175.510 -0.028 0.000 1.022 511 N CA 0.954 53.987 53.050 -0.028 0.000 0.883 511 N CB -0.393 38.079 38.487 -0.024 0.000 0.965 511 N HN 0.398 nan 8.380 nan 0.000 0.438 512 N N 0.078 118.761 118.700 -0.029 0.000 2.220 512 N HA 0.164 4.905 4.740 0.001 0.000 0.195 512 N C -0.292 175.211 175.510 -0.012 0.000 1.123 512 N CA -0.185 52.852 53.050 -0.022 0.000 0.874 512 N CB 0.406 38.883 38.487 -0.016 0.000 0.995 512 N HN 0.113 nan 8.380 nan 0.000 0.498 513 A N 0.151 122.959 122.820 -0.019 0.000 2.332 513 A HA 0.392 4.712 4.320 0.001 0.000 0.258 513 A C -0.226 177.355 177.584 -0.005 0.000 1.087 513 A CA -0.269 51.762 52.037 -0.010 0.000 0.802 513 A CB 0.162 19.148 19.000 -0.025 0.000 1.042 513 A HN 0.254 nan 8.150 nan 0.000 0.489 514 N N 1.707 120.410 118.700 0.004 0.000 2.527 514 N HA 0.395 5.136 4.740 0.001 0.000 0.236 514 N C -2.823 172.688 175.510 0.002 0.000 0.999 514 N CA -1.501 51.552 53.050 0.005 0.000 0.935 514 N CB 0.892 39.387 38.487 0.013 0.000 1.132 514 N HN 0.279 nan 8.380 nan 0.000 0.511 515 P HA -0.056 nan 4.420 nan 0.000 0.264 515 P C 0.530 177.830 177.300 -0.001 0.000 1.173 515 P CA 0.243 63.341 63.100 -0.003 0.000 0.761 515 P CB 0.395 32.093 31.700 -0.004 0.000 0.794 516 M N -0.854 118.745 119.600 -0.001 0.000 2.763 516 M HA -0.265 4.215 4.480 0.001 0.000 0.178 516 M C 0.387 176.688 176.300 0.002 0.000 0.620 516 M CA 1.505 56.805 55.300 -0.001 0.000 0.594 516 M CB -2.095 30.505 32.600 -0.000 0.000 2.167 516 M HN 0.523 nan 8.290 nan 0.000 0.512 517 D N -0.393 120.010 120.400 0.004 0.000 3.093 517 D HA 0.240 4.881 4.640 0.001 0.000 0.206 517 D C 0.134 176.441 176.300 0.012 0.000 1.512 517 D CA 1.558 55.562 54.000 0.008 0.000 1.420 517 D CB 0.727 41.533 40.800 0.011 0.000 1.166 517 D HN 0.571 nan 8.370 nan 0.000 0.285 518 C N 0.758 120.068 119.300 0.016 0.000 3.086 518 C HA 0.788 5.249 4.460 0.001 0.000 0.311 518 C C 0.177 175.182 174.990 0.025 0.000 1.260 518 C CA -1.283 57.751 59.018 0.027 0.000 1.426 518 C CB 0.324 28.089 27.740 0.042 0.000 1.826 518 C HN 0.359 nan 8.230 nan 0.000 0.474 519 L N 1.757 123.000 121.223 0.033 0.000 2.543 519 L HA 0.775 5.116 4.340 0.001 0.000 0.231 519 L C 0.717 177.610 176.870 0.038 0.000 1.194 519 L CA 0.113 54.959 54.840 0.010 0.000 0.823 519 L CB 0.793 42.856 42.059 0.006 0.000 1.374 519 L HN 1.115 nan 8.230 nan 0.000 0.507 520 A N -0.338 122.460 122.820 -0.036 0.000 2.574 520 A HA 0.688 5.009 4.320 0.001 0.000 0.297 520 A C -1.960 175.548 177.584 -0.126 0.000 1.062 520 A CA -0.383 51.675 52.037 0.035 0.000 0.686 520 A CB 1.063 20.078 19.000 0.025 0.000 1.285 520 A HN 0.444 nan 8.150 nan 0.000 0.403 521 Y N 0.039 120.426 120.300 0.144 0.000 2.485 521 Y HA 0.743 5.294 4.550 0.000 0.000 0.345 521 Y C 0.331 176.312 175.900 0.134 0.000 0.998 521 Y CA -0.503 57.687 58.100 0.150 0.000 1.059 521 Y CB 2.140 40.721 38.460 0.202 0.000 1.234 521 Y HN 0.784 nan 8.280 nan 0.000 0.461 522 R N 2.293 122.944 120.500 0.252 0.000 2.393 522 R HA 0.561 4.902 4.340 0.001 0.000 0.310 522 R C -2.273 174.189 176.300 0.271 0.000 0.968 522 R CA -0.612 55.602 56.100 0.190 0.000 0.867 522 R CB 0.463 30.829 30.300 0.110 0.000 1.124 522 R HN 0.562 nan 8.270 nan 0.000 0.450 523 F N 4.474 124.464 119.950 0.067 0.000 2.828 523 F HA 0.400 4.927 4.527 0.001 0.000 0.355 523 F C -1.354 174.490 175.800 0.074 0.000 1.200 523 F CA -0.834 57.180 58.000 0.022 0.000 1.062 523 F CB 1.207 40.159 39.000 -0.080 0.000 1.351 523 F HN 0.554 nan 8.300 nan 0.000 0.504 524 D N 6.228 126.426 120.400 -0.338 0.000 2.225 524 D HA 0.508 5.149 4.640 0.001 0.000 0.249 524 D C -0.232 175.741 176.300 -0.545 0.000 1.052 524 D CA 0.095 53.927 54.000 -0.279 0.000 0.909 524 D CB 2.550 43.261 40.800 -0.149 0.000 1.186 524 D HN 0.406 nan 8.370 nan 0.000 0.431 525 I N 0.752 121.132 120.570 -0.315 0.000 2.509 525 I HA 0.258 4.428 4.170 0.001 0.000 0.293 525 I C -0.593 175.448 176.117 -0.127 0.000 1.020 525 I CA -0.965 60.162 61.300 -0.288 0.000 1.088 525 I CB 2.289 40.178 38.000 -0.186 0.000 1.267 525 I HN -0.076 nan 8.210 nan 0.000 0.430 526 V N 6.661 126.520 119.914 -0.091 0.000 2.409 526 V HA 0.467 4.588 4.120 0.001 0.000 0.291 526 V C 0.017 176.120 176.094 0.016 0.000 1.020 526 V CA -0.548 61.731 62.300 -0.036 0.000 0.848 526 V CB 1.451 33.245 31.823 -0.049 0.000 0.990 526 V HN 0.473 nan 8.190 nan 0.000 0.430 527 L N 3.751 124.997 121.223 0.038 0.000 2.358 527 L HA 0.624 4.965 4.340 0.001 0.000 0.268 527 L C 0.680 177.606 176.870 0.093 0.000 1.032 527 L CA -1.025 53.861 54.840 0.076 0.000 0.805 527 L CB 1.273 43.382 42.059 0.084 0.000 1.253 527 L HN 0.551 nan 8.230 nan 0.000 0.452 528 R N 0.401 120.976 120.500 0.125 0.000 2.638 528 R HA 0.068 4.409 4.340 0.001 0.000 0.268 528 R C 0.353 176.789 176.300 0.227 0.000 1.006 528 R CA 0.049 56.245 56.100 0.160 0.000 1.088 528 R CB -0.010 30.420 30.300 0.216 0.000 0.950 528 R HN 0.820 nan 8.270 nan 0.000 0.419 529 G N 1.616 110.485 108.800 0.115 0.000 2.380 529 G HA2 -0.030 3.931 3.960 0.001 0.000 0.242 529 G HA3 -0.030 3.931 3.960 0.001 0.000 0.242 529 G C -0.582 174.522 174.900 0.339 0.000 1.298 529 G CA -0.305 44.889 45.100 0.158 0.000 0.878 529 G HN 0.555 nan 8.290 nan 0.000 0.542 530 Q N 1.110 121.087 119.800 0.294 0.000 2.325 530 Q HA 0.484 4.824 4.340 0.001 0.000 0.262 530 Q C 0.321 176.180 176.000 -0.236 0.000 0.968 530 Q CA -0.870 54.816 55.803 -0.196 0.000 0.877 530 Q CB 0.996 29.610 28.738 -0.207 0.000 1.253 530 Q HN 0.780 nan 8.270 nan 0.000 0.448 531 R N 0.381 120.683 120.500 -0.331 0.000 2.939 531 R HA 0.792 5.133 4.340 0.001 0.000 0.254 531 R C -1.026 175.084 176.300 -0.318 0.000 1.123 531 R CA -0.835 55.059 56.100 -0.343 0.000 1.020 531 R CB 0.710 30.849 30.300 -0.268 0.000 1.206 531 R HN 0.347 nan 8.270 nan 0.000 0.491 532 K N 0.368 120.610 120.400 -0.263 0.000 2.098 532 K HA 0.302 4.622 4.320 0.001 0.000 0.261 532 K C 0.285 176.732 176.600 -0.255 0.000 0.987 532 K CA -0.154 56.006 56.287 -0.212 0.000 0.916 532 K CB 0.594 33.004 32.500 -0.150 0.000 1.039 532 K HN 0.795 nan 8.250 nan 0.000 0.455 533 T N -0.596 113.835 114.554 -0.204 0.000 2.813 533 T HA 0.487 4.838 4.350 0.001 0.000 0.297 533 T C 0.031 174.639 174.700 -0.153 0.000 1.036 533 T CA 0.403 62.376 62.100 -0.212 0.000 1.044 533 T CB 0.097 68.898 68.868 -0.112 0.000 0.993 533 T HN 1.275 nan 8.240 nan 0.000 0.535 534 H N -1.612 117.440 119.070 -0.031 0.000 3.129 534 H HA 0.383 4.939 4.556 0.001 0.000 0.342 534 H C -0.512 174.863 175.328 0.078 0.000 1.092 534 H CA -2.435 53.567 56.048 -0.077 0.000 1.310 534 H CB -0.675 29.070 29.762 -0.028 0.000 1.932 534 H HN 0.619 nan 8.280 nan 0.000 0.507 535 F N -0.446 119.588 119.950 0.141 0.000 3.079 535 F HA -0.268 4.260 4.527 0.001 0.000 0.274 535 F C 0.667 176.511 175.800 0.074 0.000 0.940 535 F CA 1.293 59.337 58.000 0.075 0.000 0.932 535 F CB -1.494 37.529 39.000 0.038 0.000 0.891 535 F HN 0.726 nan 8.300 nan 0.000 0.722 536 E N 0.000 120.301 120.200 0.168 0.000 2.725 536 E HA 0.000 4.351 4.350 0.001 0.000 0.291 536 E CA 0.000 56.468 56.400 0.112 0.000 0.976 536 E CB 0.000 29.736 29.700 0.059 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440