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 2pcd_1_O 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 0.000 177.300 177.300 -0.001 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 0.110 122.929 122.820 -0.002 0.000 2.429 302 A HA 0.594 4.915 4.320 0.002 0.000 0.242 302 A C 0.383 177.971 177.584 0.007 0.000 1.088 302 A CA 0.932 52.971 52.037 0.003 0.000 0.784 302 A CB -0.357 18.644 19.000 0.002 0.000 1.038 302 A HN 1.109 nan 8.150 nan 0.000 0.501 303 Q N -0.162 119.645 119.800 0.011 0.000 2.423 303 Q HA 0.524 4.865 4.340 0.002 0.000 0.278 303 Q C -0.918 175.092 176.000 0.017 0.000 1.097 303 Q CA -0.160 55.649 55.803 0.010 0.000 0.809 303 Q CB 1.227 29.966 28.738 0.002 0.000 1.391 303 Q HN 0.889 nan 8.270 nan 0.000 0.428 304 D N 0.487 120.895 120.400 0.014 0.000 2.558 304 D HA 0.167 4.808 4.640 0.002 0.000 0.221 304 D C 0.155 176.453 176.300 -0.003 0.000 1.143 304 D CA 0.117 54.128 54.000 0.018 0.000 1.010 304 D CB -0.059 40.752 40.800 0.019 0.000 1.068 304 D HN 0.610 nan 8.370 nan 0.000 0.511 305 N N 0.179 118.872 118.700 -0.012 0.000 2.177 305 N HA 0.131 4.871 4.740 0.002 0.000 0.218 305 N C -0.556 174.900 175.510 -0.090 0.000 1.182 305 N CA -0.542 52.480 53.050 -0.046 0.000 0.882 305 N CB 0.873 39.336 38.487 -0.041 0.000 1.052 305 N HN -0.027 nan 8.380 nan 0.000 0.519 306 S N -0.133 115.510 115.700 -0.095 0.000 2.599 306 S HA 0.634 5.105 4.470 0.002 0.000 0.294 306 S C -1.035 173.405 174.600 -0.268 0.000 1.094 306 S CA -0.796 57.259 58.200 -0.243 0.000 0.931 306 S CB 1.713 64.717 63.200 -0.328 0.000 1.093 306 S HN 0.066 nan 8.310 nan 0.000 0.488 307 R N 0.910 121.136 120.500 -0.456 0.000 2.686 307 R HA 0.531 4.872 4.340 0.002 0.000 0.283 307 R C -1.778 174.216 176.300 -0.510 0.000 0.978 307 R CA -0.458 55.470 56.100 -0.287 0.000 0.897 307 R CB 1.105 31.300 30.300 -0.175 0.000 1.192 307 R HN 0.531 nan 8.270 nan 0.000 0.457 308 F N 0.430 120.395 119.950 0.025 0.000 2.480 308 F HA 0.358 4.886 4.527 0.001 0.000 0.329 308 F C 0.683 176.508 175.800 0.041 0.000 1.091 308 F CA -1.050 56.978 58.000 0.045 0.000 0.972 308 F CB 1.567 40.590 39.000 0.038 0.000 1.150 308 F HN 0.006 nan 8.300 nan 0.000 0.467 309 V N 4.949 124.973 119.914 0.184 0.000 2.599 309 V HA -0.056 4.065 4.120 0.002 0.000 0.300 309 V C 0.611 176.767 176.094 0.104 0.000 1.034 309 V CA -0.376 61.981 62.300 0.094 0.000 1.115 309 V CB -0.226 31.601 31.823 0.006 0.000 0.934 309 V HN 0.353 nan 8.190 nan 0.000 0.485 310 I N 5.394 126.011 120.570 0.079 0.000 2.845 310 I HA 0.017 4.188 4.170 0.002 0.000 0.296 310 I C 1.123 177.284 176.117 0.073 0.000 1.216 310 I CA 0.569 61.914 61.300 0.075 0.000 1.438 310 I CB -0.410 37.625 38.000 0.058 0.000 1.342 310 I HN 0.643 nan 8.210 nan 0.000 0.577 311 R N 3.341 123.897 120.500 0.093 0.000 2.594 311 R HA 0.079 4.420 4.340 0.002 0.000 0.272 311 R C -0.137 176.252 176.300 0.148 0.000 1.074 311 R CA -0.495 55.690 56.100 0.142 0.000 1.105 311 R CB 0.440 30.832 30.300 0.153 0.000 1.008 311 R HN 0.465 nan 8.270 nan 0.000 0.472 312 D N 1.738 122.252 120.400 0.192 0.000 2.428 312 D HA 0.079 4.720 4.640 0.002 0.000 0.221 312 D C 0.324 176.797 176.300 0.289 0.000 1.123 312 D CA -0.197 53.903 54.000 0.166 0.000 0.869 312 D CB 0.669 41.508 40.800 0.064 0.000 1.032 312 D HN 0.335 nan 8.370 nan 0.000 0.506 313 R N 2.470 123.101 120.500 0.217 0.000 2.323 313 R HA 0.109 4.450 4.340 0.002 0.000 0.198 313 R C 0.809 177.217 176.300 0.180 0.000 0.988 313 R CA 0.221 56.445 56.100 0.208 0.000 1.041 313 R CB 0.293 30.672 30.300 0.132 0.000 0.926 313 R HN 0.340 nan 8.270 nan 0.000 0.476 314 N N -0.738 118.072 118.700 0.182 0.000 2.282 314 N HA -0.072 4.669 4.740 0.002 0.000 0.185 314 N C 0.730 176.359 175.510 0.198 0.000 1.099 314 N CA 0.268 53.410 53.050 0.153 0.000 0.878 314 N CB 0.322 38.880 38.487 0.119 0.000 0.993 314 N HN 0.384 nan 8.380 nan 0.000 0.481 315 W N 1.902 123.202 121.300 -0.001 0.000 2.539 315 W HA 0.045 4.704 4.660 -0.000 0.000 0.299 315 W C 0.431 176.893 176.519 -0.096 0.000 1.165 315 W CA 0.668 57.966 57.345 -0.078 0.000 1.400 315 W CB -0.156 29.216 29.460 -0.147 0.000 1.123 315 W HN -0.033 nan 8.180 nan 0.000 0.533 316 H N 1.653 120.816 119.070 0.155 0.000 2.679 316 H HA 0.090 4.648 4.556 0.002 0.000 0.369 316 H C -1.734 173.597 175.328 0.004 0.000 1.178 316 H CA -0.711 55.364 56.048 0.045 0.000 1.419 316 H CB -0.130 29.692 29.762 0.100 0.000 1.458 316 H HN -0.107 nan 8.280 nan 0.000 0.605 317 P HA 0.004 nan 4.420 nan 0.000 0.269 317 P C 0.132 177.490 177.300 0.098 0.000 1.215 317 P CA -0.193 62.952 63.100 0.075 0.000 0.780 317 P CB 1.099 32.843 31.700 0.074 0.000 0.898 318 K N 0.832 121.276 120.400 0.074 0.000 2.098 318 K HA 0.371 4.692 4.320 0.002 0.000 0.244 318 K C 1.466 178.103 176.600 0.063 0.000 1.014 318 K CA -0.488 55.839 56.287 0.067 0.000 0.917 318 K CB 0.703 33.235 32.500 0.053 0.000 1.072 318 K HN 0.416 nan 8.250 nan 0.000 0.477 319 A N 1.239 124.088 122.820 0.048 0.000 1.855 319 A HA -0.106 4.215 4.320 0.002 0.000 0.215 319 A C 0.803 178.403 177.584 0.027 0.000 1.191 319 A CA 1.126 53.184 52.037 0.035 0.000 0.613 319 A CB -0.245 18.768 19.000 0.021 0.000 0.829 319 A HN 0.441 nan 8.150 nan 0.000 0.442 320 L N 1.670 122.907 121.223 0.024 0.000 2.255 320 L HA 0.478 4.819 4.340 0.002 0.000 0.289 320 L C -0.082 176.807 176.870 0.033 0.000 1.046 320 L CA 0.702 55.551 54.840 0.016 0.000 0.816 320 L CB 0.994 43.057 42.059 0.007 0.000 1.197 320 L HN 0.241 nan 8.230 nan 0.000 0.427 321 T N 2.888 117.470 114.554 0.047 0.000 3.305 321 T HA 0.387 4.738 4.350 0.002 0.000 0.348 321 T C -1.873 172.875 174.700 0.081 0.000 1.394 321 T CA -1.396 60.750 62.100 0.076 0.000 1.549 321 T CB 0.758 69.697 68.868 0.119 0.000 0.962 321 T HN 0.454 nan 8.240 nan 0.000 0.609 322 P HA -0.143 nan 4.420 nan 0.000 0.218 322 P C 0.795 178.126 177.300 0.051 0.000 1.147 322 P CA 1.159 64.278 63.100 0.032 0.000 0.827 322 P CB 0.196 31.904 31.700 0.013 0.000 0.778 323 D N -2.210 118.236 120.400 0.077 0.000 2.264 323 D HA -0.126 4.515 4.640 0.002 0.000 0.208 323 D C 0.561 176.958 176.300 0.161 0.000 0.966 323 D CA 0.798 54.845 54.000 0.079 0.000 0.864 323 D CB -0.620 40.217 40.800 0.060 0.000 0.933 323 D HN 0.227 nan 8.370 nan 0.000 0.499 324 Y N 2.353 122.686 120.300 0.054 0.000 2.751 324 Y HA 0.192 4.743 4.550 0.002 0.000 0.333 324 Y C 1.042 176.990 175.900 0.080 0.000 1.122 324 Y CA -1.140 57.035 58.100 0.125 0.000 1.367 324 Y CB -0.406 38.145 38.460 0.152 0.000 1.242 324 Y HN -0.242 nan 8.280 nan 0.000 0.505 325 K N 1.251 121.736 120.400 0.141 0.000 2.077 325 K HA -0.206 4.115 4.320 0.002 0.000 0.213 325 K C 1.532 178.060 176.600 -0.120 0.000 1.051 325 K CA 2.370 58.649 56.287 -0.013 0.000 0.929 325 K CB -0.112 32.375 32.500 -0.021 0.000 0.715 325 K HN 0.509 nan 8.250 nan 0.000 0.451 326 T N 0.728 115.151 114.554 -0.218 0.000 2.977 326 T HA -0.110 4.241 4.350 0.002 0.000 0.271 326 T C 1.954 176.443 174.700 -0.352 0.000 1.105 326 T CA 1.429 63.370 62.100 -0.266 0.000 1.116 326 T CB -0.239 68.487 68.868 -0.238 0.000 0.878 326 T HN 0.398 nan 8.240 nan 0.000 0.509 327 S N 0.973 116.379 115.700 -0.489 0.000 2.481 327 S HA 0.056 4.527 4.470 0.002 0.000 0.231 327 S C 1.944 176.458 174.600 -0.144 0.000 0.996 327 S CA 0.131 58.147 58.200 -0.306 0.000 0.942 327 S CB -0.714 62.333 63.200 -0.254 0.000 0.768 327 S HN 0.501 nan 8.310 nan 0.000 0.520 328 I N 1.985 122.483 120.570 -0.120 0.000 2.127 328 I HA -0.168 4.003 4.170 0.002 0.000 0.241 328 I C 2.870 178.954 176.117 -0.054 0.000 1.075 328 I CA 1.596 62.856 61.300 -0.066 0.000 1.334 328 I CB -0.462 37.508 38.000 -0.051 0.000 1.040 328 I HN 0.481 nan 8.210 nan 0.000 0.405 329 A N -0.151 122.632 122.820 -0.061 0.000 2.238 329 A HA 0.103 4.424 4.320 0.002 0.000 0.210 329 A C 1.821 179.379 177.584 -0.043 0.000 1.179 329 A CA 0.258 52.268 52.037 -0.045 0.000 0.827 329 A CB -0.163 18.814 19.000 -0.039 0.000 0.856 329 A HN 0.307 nan 8.150 nan 0.000 0.488 330 R N 0.553 121.018 120.500 -0.058 0.000 2.633 330 R HA 0.175 4.516 4.340 0.002 0.000 0.348 330 R C -0.676 175.601 176.300 -0.039 0.000 1.100 330 R CA 0.375 56.445 56.100 -0.049 0.000 1.068 330 R CB 0.426 30.687 30.300 -0.065 0.000 1.351 330 R HN 0.472 nan 8.270 nan 0.000 0.575 331 S N 0.157 115.838 115.700 -0.032 0.000 2.532 331 S HA 0.550 5.021 4.470 0.002 0.000 0.299 331 S C -2.548 172.046 174.600 -0.010 0.000 1.105 331 S CA -1.709 56.480 58.200 -0.017 0.000 1.018 331 S CB 2.114 65.304 63.200 -0.017 0.000 1.021 331 S HN -0.085 nan 8.310 nan 0.000 0.483 332 P HA 0.307 nan 4.420 nan 0.000 0.269 332 P C 0.182 177.483 177.300 0.001 0.000 1.209 332 P CA -0.506 62.594 63.100 -0.001 0.000 0.776 332 P CB 0.588 32.290 31.700 0.002 0.000 0.876 333 R N 0.155 120.655 120.500 0.001 0.000 2.237 333 R HA 0.112 4.453 4.340 0.002 0.000 0.195 333 R C 0.720 177.022 176.300 0.005 0.000 0.956 333 R CA 0.439 56.540 56.100 0.002 0.000 1.029 333 R CB 0.152 30.452 30.300 -0.000 0.000 0.972 333 R HN 0.589 nan 8.270 nan 0.000 0.493 334 Q N 0.451 120.254 119.800 0.005 0.000 2.260 334 Q HA 0.419 4.760 4.340 0.002 0.000 0.238 334 Q C -0.288 175.718 176.000 0.009 0.000 0.948 334 Q CA -0.291 55.517 55.803 0.007 0.000 0.895 334 Q CB 1.231 29.972 28.738 0.006 0.000 1.218 334 Q HN 0.041 nan 8.270 nan 0.000 0.470 335 A N 1.970 124.797 122.820 0.011 0.000 2.371 335 A HA 0.366 4.687 4.320 0.002 0.000 0.257 335 A C 0.156 177.748 177.584 0.014 0.000 1.089 335 A CA -0.474 51.571 52.037 0.014 0.000 0.794 335 A CB 0.114 19.123 19.000 0.015 0.000 1.029 335 A HN 0.675 nan 8.150 nan 0.000 0.488 336 L N 1.458 122.690 121.223 0.016 0.000 2.483 336 L HA 0.154 4.495 4.340 0.002 0.000 0.275 336 L C -0.171 176.708 176.870 0.016 0.000 1.220 336 L CA -0.322 54.527 54.840 0.015 0.000 0.833 336 L CB 0.333 42.401 42.059 0.017 0.000 1.102 336 L HN 0.395 nan 8.230 nan 0.000 0.490 337 V N 1.925 121.847 119.914 0.014 0.000 2.364 337 V HA 0.146 4.267 4.120 0.002 0.000 0.272 337 V C 0.313 176.417 176.094 0.018 0.000 1.036 337 V CA -0.333 61.976 62.300 0.015 0.000 0.880 337 V CB 1.318 33.148 31.823 0.013 0.000 0.991 337 V HN 0.777 nan 8.190 nan 0.000 0.460 338 S N 6.524 122.237 115.700 0.021 0.000 2.528 338 S HA 0.632 5.103 4.470 0.002 0.000 0.277 338 S C -0.120 174.495 174.600 0.024 0.000 1.297 338 S CA -0.275 57.939 58.200 0.024 0.000 1.052 338 S CB 0.356 63.573 63.200 0.027 0.000 0.917 338 S HN 0.677 nan 8.310 nan 0.000 0.492 339 I N 0.458 121.044 120.570 0.026 0.000 2.828 339 I HA 0.687 4.858 4.170 0.002 0.000 0.302 339 I C -2.574 173.563 176.117 0.033 0.000 1.101 339 I CA -2.681 58.634 61.300 0.026 0.000 1.031 339 I CB 1.305 39.319 38.000 0.022 0.000 1.231 339 I HN 0.325 nan 8.210 nan 0.000 0.427 340 P HA 0.218 nan 4.420 nan 0.000 0.272 340 P C -1.181 176.145 177.300 0.044 0.000 1.230 340 P CA -0.201 62.922 63.100 0.039 0.000 0.788 340 P CB 0.564 32.285 31.700 0.035 0.000 0.949 341 Q N 0.365 120.197 119.800 0.054 0.000 2.286 341 Q HA 0.400 4.741 4.340 0.002 0.000 0.257 341 Q C 0.344 176.378 176.000 0.057 0.000 0.941 341 Q CA -0.126 55.718 55.803 0.069 0.000 0.912 341 Q CB 0.836 29.637 28.738 0.106 0.000 1.192 341 Q HN 0.621 nan 8.270 nan 0.000 0.410 342 S N 1.273 117.005 115.700 0.053 0.000 2.810 342 S HA 0.387 4.858 4.470 0.002 0.000 0.315 342 S C 0.710 175.339 174.600 0.048 0.000 1.138 342 S CA -0.877 57.348 58.200 0.042 0.000 0.889 342 S CB 0.509 63.727 63.200 0.031 0.000 1.236 342 S HN 0.759 nan 8.310 nan 0.000 0.548 343 I N 1.300 121.892 120.570 0.037 0.000 2.315 343 I HA -0.183 3.988 4.170 0.002 0.000 0.251 343 I C 2.079 178.216 176.117 0.033 0.000 1.125 343 I CA 1.615 62.937 61.300 0.037 0.000 1.392 343 I CB -0.356 37.658 38.000 0.024 0.000 1.065 343 I HN 0.739 nan 8.210 nan 0.000 0.424 344 S N 0.413 116.129 115.700 0.026 0.000 2.383 344 S HA -0.206 4.265 4.470 0.002 0.000 0.229 344 S C 1.657 176.266 174.600 0.015 0.000 1.030 344 S CA 1.742 59.953 58.200 0.017 0.000 1.002 344 S CB -0.200 63.008 63.200 0.014 0.000 0.829 344 S HN 0.542 nan 8.310 nan 0.000 0.467 345 E N 0.052 120.268 120.200 0.027 0.000 2.364 345 E HA 0.044 4.395 4.350 0.002 0.000 0.196 345 E C 1.839 178.451 176.600 0.020 0.000 0.990 345 E CA 0.843 57.252 56.400 0.016 0.000 0.886 345 E CB 0.046 29.764 29.700 0.030 0.000 0.866 345 E HN 0.586 nan 8.360 nan 0.000 0.493 346 T N -1.736 112.876 114.554 0.096 0.000 3.163 346 T HA 0.129 4.480 4.350 0.002 0.000 0.252 346 T C 0.643 175.454 174.700 0.184 0.000 1.056 346 T CA 0.005 62.246 62.100 0.235 0.000 0.947 346 T CB -0.285 68.786 68.868 0.339 0.000 1.016 346 T HN 0.086 nan 8.240 nan 0.000 0.554 347 T N -2.078 112.515 114.554 0.065 0.000 2.930 347 T HA 0.831 5.182 4.350 0.002 0.000 0.290 347 T C -0.072 174.621 174.700 -0.012 0.000 1.052 347 T CA -0.515 61.608 62.100 0.037 0.000 1.017 347 T CB 2.006 70.890 68.868 0.026 0.000 1.137 347 T HN 0.539 nan 8.240 nan 0.000 0.511 348 G N 0.509 109.293 108.800 -0.026 0.000 2.495 348 G HA2 0.641 4.602 3.960 0.002 0.000 0.294 348 G HA3 0.641 4.602 3.960 0.002 0.000 0.294 348 G C -3.123 171.714 174.900 -0.105 0.000 1.397 348 G CA -1.084 43.984 45.100 -0.053 0.000 0.790 348 G HN 0.800 nan 8.290 nan 0.000 0.486 349 P HA 0.223 nan 4.420 nan 0.000 0.271 349 P C -1.002 175.999 177.300 -0.498 0.000 1.218 349 P CA -0.409 62.440 63.100 -0.419 0.000 0.780 349 P CB 1.027 32.321 31.700 -0.676 0.000 0.901 350 N N 1.905 120.315 118.700 -0.483 0.000 2.417 350 N HA 0.173 4.914 4.740 0.002 0.000 0.274 350 N C -0.658 174.606 175.510 -0.409 0.000 0.987 350 N CA -0.432 52.433 53.050 -0.308 0.000 0.912 350 N CB 0.476 38.871 38.487 -0.154 0.000 1.177 350 N HN 0.150 nan 8.380 nan 0.000 0.490 351 F N 1.548 121.518 119.950 0.034 0.000 2.645 351 F HA 0.228 4.756 4.527 0.001 0.000 0.300 351 F C 2.068 177.913 175.800 0.076 0.000 1.115 351 F CA -0.309 57.732 58.000 0.068 0.000 1.355 351 F CB 0.203 39.298 39.000 0.159 0.000 1.026 351 F HN 0.428 nan 8.300 nan 0.000 0.536 352 S N -0.659 115.057 115.700 0.027 0.000 2.402 352 S HA -0.242 4.229 4.470 0.002 0.000 0.233 352 S C 1.319 175.809 174.600 -0.184 0.000 1.030 352 S CA 1.575 59.708 58.200 -0.113 0.000 1.003 352 S CB -0.494 62.508 63.200 -0.329 0.000 0.813 352 S HN 0.595 nan 8.310 nan 0.000 0.477 353 H N -0.655 118.502 119.070 0.145 0.000 2.529 353 H HA 0.347 4.904 4.556 0.002 0.000 0.277 353 H C 0.009 175.355 175.328 0.030 0.000 1.004 353 H CA -0.617 55.484 56.048 0.087 0.000 1.167 353 H CB 0.131 29.917 29.762 0.041 0.000 1.445 353 H HN 0.153 nan 8.280 nan 0.000 0.554 354 L N 1.573 122.816 121.223 0.035 0.000 2.453 354 L HA 0.221 4.562 4.340 0.002 0.000 0.272 354 L C 0.935 177.546 176.870 -0.431 0.000 1.182 354 L CA 0.035 54.715 54.840 -0.266 0.000 0.858 354 L CB 0.658 42.417 42.059 -0.500 0.000 1.120 354 L HN 0.178 nan 8.230 nan 0.000 0.474 355 G N 4.992 113.614 108.800 -0.297 0.000 2.639 355 G HA2 0.272 4.233 3.960 0.002 0.000 0.312 355 G HA3 0.272 4.233 3.960 0.002 0.000 0.312 355 G C -0.507 174.274 174.900 -0.199 0.000 0.911 355 G CA -0.403 44.608 45.100 -0.149 0.000 1.410 355 G HN 0.425 nan 8.290 nan 0.000 0.469 356 F N 1.622 121.602 119.950 0.050 0.000 2.443 356 F HA 0.403 4.932 4.527 0.002 0.000 0.353 356 F C 1.439 177.261 175.800 0.037 0.000 1.101 356 F CA -0.070 57.958 58.000 0.047 0.000 1.226 356 F CB 1.034 40.063 39.000 0.049 0.000 1.140 356 F HN 0.458 nan 8.300 nan 0.000 0.557 357 G N 0.914 109.836 108.800 0.203 0.000 2.636 357 G HA2 0.364 4.325 3.960 0.002 0.000 0.246 357 G HA3 0.364 4.325 3.960 0.002 0.000 0.246 357 G C 0.709 175.672 174.900 0.104 0.000 1.216 357 G CA -0.161 45.004 45.100 0.109 0.000 0.854 357 G HN 0.904 nan 8.290 nan 0.000 0.572 358 A N -0.426 122.372 122.820 -0.036 0.000 2.119 358 A HA 0.061 4.382 4.320 0.002 0.000 0.217 358 A C 1.437 178.977 177.584 -0.073 0.000 1.153 358 A CA 0.980 52.949 52.037 -0.114 0.000 0.692 358 A CB -0.169 18.654 19.000 -0.295 0.000 0.799 358 A HN 0.606 nan 8.150 nan 0.000 0.458 359 H N -0.684 118.483 119.070 0.161 0.000 2.512 359 H HA 0.141 4.698 4.556 0.002 0.000 0.276 359 H C 0.250 175.648 175.328 0.116 0.000 1.126 359 H CA -0.334 55.769 56.048 0.090 0.000 1.060 359 H CB 0.074 29.861 29.762 0.043 0.000 1.646 359 H HN 0.373 nan 8.280 nan 0.000 0.571 360 D N 0.242 120.838 120.400 0.327 0.000 2.182 360 D HA -0.153 4.488 4.640 0.002 0.000 0.201 360 D C 1.756 178.269 176.300 0.355 0.000 0.986 360 D CA 1.379 55.568 54.000 0.314 0.000 0.847 360 D CB -0.083 40.921 40.800 0.340 0.000 0.942 360 D HN 0.759 nan 8.370 nan 0.000 0.467 361 H N -2.357 116.855 119.070 0.237 0.000 2.551 361 H HA 0.254 4.811 4.556 0.001 0.000 0.271 361 H C -0.305 175.219 175.328 0.328 0.000 0.984 361 H CA -0.350 55.889 56.048 0.318 0.000 1.164 361 H CB 0.324 30.100 29.762 0.023 0.000 1.437 361 H HN -0.209 nan 8.280 nan 0.000 0.550 362 D N 1.040 121.270 120.400 -0.283 0.000 2.472 362 D HA 0.094 4.735 4.640 0.002 0.000 0.234 362 D C 0.383 176.678 176.300 -0.009 0.000 1.088 362 D CA -0.602 53.286 54.000 -0.186 0.000 0.882 362 D CB 1.102 41.710 40.800 -0.320 0.000 1.037 362 D HN 0.219 nan 8.370 nan 0.000 0.520 363 L N 3.327 124.593 121.223 0.071 0.000 2.551 363 L HA 0.005 4.346 4.340 0.002 0.000 0.228 363 L C 1.972 178.913 176.870 0.119 0.000 1.153 363 L CA 0.491 55.370 54.840 0.065 0.000 0.851 363 L CB -0.205 41.919 42.059 0.108 0.000 0.959 363 L HN 0.428 nan 8.230 nan 0.000 0.451 364 L N -1.349 119.932 121.223 0.098 0.000 2.313 364 L HA -0.010 4.331 4.340 0.002 0.000 0.214 364 L C 1.678 178.567 176.870 0.032 0.000 1.119 364 L CA 1.514 56.411 54.840 0.094 0.000 0.809 364 L CB -0.073 42.021 42.059 0.058 0.000 0.933 364 L HN 0.201 nan 8.230 nan 0.000 0.449 365 L N -1.024 120.174 121.223 -0.041 0.000 2.966 365 L HA 0.178 4.519 4.340 0.002 0.000 0.262 365 L C 1.143 177.985 176.870 -0.046 0.000 1.165 365 L CA 0.035 54.806 54.840 -0.116 0.000 0.978 365 L CB -0.068 41.752 42.059 -0.398 0.000 1.337 365 L HN 0.281 nan 8.230 nan 0.000 0.563 366 N N 0.093 118.813 118.700 0.033 0.000 2.336 366 N HA -0.044 4.697 4.740 0.002 0.000 0.189 366 N C 0.127 175.709 175.510 0.121 0.000 1.113 366 N CA -0.013 53.095 53.050 0.096 0.000 0.858 366 N CB 0.118 38.678 38.487 0.121 0.000 0.970 366 N HN 0.185 nan 8.380 nan 0.000 0.471 372 L N 1.214 122.464 121.223 0.045 0.000 2.357 372 L HA 0.620 4.961 4.340 0.002 0.000 0.273 372 L C -1.803 175.103 176.870 0.061 0.000 1.080 372 L CA -2.103 52.767 54.840 0.051 0.000 0.803 372 L CB 0.990 43.066 42.059 0.028 0.000 1.174 372 L HN 0.289 nan 8.230 nan 0.000 0.443 373 P HA 0.270 nan 4.420 nan 0.000 0.272 373 P C -0.572 176.719 177.300 -0.015 0.000 1.230 373 P CA -0.168 62.970 63.100 0.064 0.000 0.788 373 P CB 0.586 32.350 31.700 0.107 0.000 0.949 374 I N 0.645 121.181 120.570 -0.056 0.000 2.428 374 I HA 0.641 4.812 4.170 0.002 0.000 0.296 374 I C 0.923 176.961 176.117 -0.131 0.000 0.985 374 I CA 0.470 61.727 61.300 -0.072 0.000 1.260 374 I CB 1.026 38.993 38.000 -0.055 0.000 1.389 374 I HN 0.599 nan 8.210 nan 0.000 0.484 375 G N 4.474 113.207 108.800 -0.112 0.000 2.359 375 G HA2 -0.017 3.944 3.960 0.002 0.000 0.303 375 G HA3 -0.017 3.944 3.960 0.002 0.000 0.303 375 G C -1.429 173.402 174.900 -0.114 0.000 1.293 375 G CA -0.987 44.026 45.100 -0.145 0.000 0.964 375 G HN 0.548 nan 8.290 nan 0.000 0.531 376 E N 0.698 120.824 120.200 -0.125 0.000 2.217 376 E HA 0.355 4.706 4.350 0.002 0.000 0.279 376 E C 0.337 176.901 176.600 -0.060 0.000 1.068 376 E CA -0.168 56.181 56.400 -0.084 0.000 0.882 376 E CB 0.769 30.413 29.700 -0.095 0.000 1.039 376 E HN 0.398 nan 8.360 nan 0.000 0.418 377 R N 3.335 123.821 120.500 -0.023 0.000 2.401 377 R HA 0.327 4.668 4.340 0.002 0.000 0.299 377 R C 0.165 176.493 176.300 0.047 0.000 1.064 377 R CA 0.116 56.222 56.100 0.010 0.000 1.000 377 R CB -0.019 30.291 30.300 0.016 0.000 0.973 377 R HN 0.532 nan 8.270 nan 0.000 0.438 378 I N -0.990 119.630 120.570 0.083 0.000 2.913 378 I HA 0.519 4.690 4.170 0.002 0.000 0.302 378 I C -0.819 175.410 176.117 0.186 0.000 1.246 378 I CA -1.253 60.141 61.300 0.156 0.000 1.010 378 I CB 1.965 40.107 38.000 0.238 0.000 1.259 378 I HN 0.383 nan 8.210 nan 0.000 0.434 379 I N 4.066 124.758 120.570 0.203 0.000 2.437 379 I HA 0.499 4.670 4.170 0.002 0.000 0.298 379 I C -0.657 175.642 176.117 0.303 0.000 0.984 379 I CA -1.082 60.348 61.300 0.217 0.000 1.214 379 I CB 2.047 40.133 38.000 0.142 0.000 1.365 379 I HN 0.314 nan 8.210 nan 0.000 0.469 380 V N 5.635 125.769 119.914 0.367 0.000 2.378 380 V HA 0.801 4.922 4.120 0.002 0.000 0.288 380 V C -0.064 176.257 176.094 0.378 0.000 1.016 380 V CA -0.272 62.301 62.300 0.455 0.000 0.840 380 V CB 1.184 33.345 31.823 0.564 0.000 0.994 380 V HN 0.867 nan 8.190 nan 0.000 0.431 381 A N 3.608 126.529 122.820 0.169 0.000 2.566 381 A HA 1.076 5.397 4.320 0.002 0.000 0.292 381 A C -0.082 177.317 177.584 -0.308 0.000 1.112 381 A CA -0.030 51.863 52.037 -0.240 0.000 0.707 381 A CB 2.216 21.148 19.000 -0.114 0.000 1.302 381 A HN 1.475 nan 8.150 nan 0.000 0.409 382 G N -0.359 108.062 108.800 -0.631 0.000 2.348 382 G HA2 0.554 4.515 3.960 0.002 0.000 0.296 382 G HA3 0.554 4.515 3.960 0.002 0.000 0.296 382 G C -1.565 173.285 174.900 -0.084 0.000 1.258 382 G CA -0.574 44.416 45.100 -0.183 0.000 0.868 382 G HN 0.772 nan 8.290 nan 0.000 0.488 383 R N -1.089 119.431 120.500 0.032 0.000 2.771 383 R HA 0.652 4.993 4.340 0.002 0.000 0.274 383 R C -1.452 174.849 176.300 0.002 0.000 0.987 383 R CA -0.624 55.423 56.100 -0.089 0.000 0.908 383 R CB 2.489 32.582 30.300 -0.346 0.000 1.213 383 R HN 0.421 nan 8.270 nan 0.000 0.468 384 V N 4.419 124.329 119.914 -0.008 0.000 2.347 384 V HA 0.409 4.530 4.120 0.002 0.000 0.280 384 V C 0.114 176.182 176.094 -0.044 0.000 1.021 384 V CA -0.585 61.712 62.300 -0.005 0.000 0.847 384 V CB 1.130 32.977 31.823 0.040 0.000 0.990 384 V HN 0.572 nan 8.190 nan 0.000 0.444 385 V N 1.466 121.355 119.914 -0.041 0.000 3.155 385 V HA 0.867 4.988 4.120 0.002 0.000 0.313 385 V C -0.698 175.402 176.094 0.010 0.000 1.162 385 V CA -0.797 61.489 62.300 -0.024 0.000 1.048 385 V CB 2.308 34.106 31.823 -0.041 0.000 1.092 385 V HN 0.780 nan 8.190 nan 0.000 0.447 386 D N 0.094 120.519 120.400 0.042 0.000 2.440 386 D HA 0.290 4.931 4.640 0.002 0.000 0.258 386 D C 0.673 176.988 176.300 0.025 0.000 1.092 386 D CA -0.540 53.503 54.000 0.073 0.000 1.016 386 D CB 1.395 42.285 40.800 0.149 0.000 1.141 386 D HN 0.622 nan 8.370 nan 0.000 0.552 387 Q N -1.072 118.706 119.800 -0.038 0.000 2.364 387 Q HA -0.145 4.196 4.340 0.002 0.000 0.209 387 Q C 0.706 176.570 176.000 -0.226 0.000 0.977 387 Q CA 1.228 56.922 55.803 -0.181 0.000 0.885 387 Q CB -0.328 28.234 28.738 -0.293 0.000 0.941 387 Q HN 0.527 nan 8.270 nan 0.000 0.464 388 Y N -0.994 119.294 120.300 -0.019 0.000 2.466 388 Y HA 0.206 4.757 4.550 0.002 0.000 0.272 388 Y C 1.567 177.452 175.900 -0.024 0.000 1.169 388 Y CA 0.368 58.454 58.100 -0.023 0.000 1.285 388 Y CB 0.631 39.077 38.460 -0.023 0.000 1.078 388 Y HN 0.165 nan 8.280 nan 0.000 0.523 389 G N 0.822 109.677 108.800 0.091 0.000 2.143 389 G HA2 -0.323 3.638 3.960 0.002 0.000 0.249 389 G HA3 -0.323 3.638 3.960 0.002 0.000 0.249 389 G C 0.260 175.183 174.900 0.039 0.000 0.981 389 G CA 0.170 45.295 45.100 0.041 0.000 0.665 389 G HN 0.355 nan 8.290 nan 0.000 0.528 390 K N 0.951 121.388 120.400 0.062 0.000 2.205 390 K HA 0.515 4.836 4.320 0.002 0.000 0.279 390 K C -2.393 174.214 176.600 0.012 0.000 1.027 390 K CA -1.876 54.431 56.287 0.034 0.000 0.932 390 K CB 1.235 33.762 32.500 0.046 0.000 1.032 390 K HN 0.030 nan 8.250 nan 0.000 0.466 391 P HA -0.008 nan 4.420 nan 0.000 0.271 391 P C -1.128 176.166 177.300 -0.010 0.000 1.218 391 P CA -0.443 62.629 63.100 -0.047 0.000 0.780 391 P CB 0.751 32.406 31.700 -0.075 0.000 0.901 392 V N 4.463 124.372 119.914 -0.008 0.000 2.257 392 V HA 0.293 4.414 4.120 0.002 0.000 0.269 392 V C -1.881 174.227 176.094 0.023 0.000 1.040 392 V CA -1.711 60.605 62.300 0.027 0.000 0.813 392 V CB 0.842 32.693 31.823 0.047 0.000 1.065 392 V HN 0.575 nan 8.190 nan 0.000 0.457 393 P HA 0.287 nan 4.420 nan 0.000 0.281 393 P C -0.177 177.147 177.300 0.040 0.000 1.249 393 P CA -0.310 62.805 63.100 0.025 0.000 0.810 393 P CB 0.685 32.397 31.700 0.020 0.000 1.008 394 N N -1.977 116.747 118.700 0.039 0.000 2.725 394 N HA -0.138 4.603 4.740 0.002 0.000 0.251 394 N C -0.345 175.220 175.510 0.091 0.000 1.031 394 N CA 0.775 53.854 53.050 0.049 0.000 0.720 394 N CB -1.398 37.111 38.487 0.037 0.000 0.930 394 N HN 0.470 nan 8.380 nan 0.000 0.543 395 T N 0.206 114.820 114.554 0.099 0.000 2.940 395 T HA 0.598 4.949 4.350 0.002 0.000 0.288 395 T C -0.631 174.166 174.700 0.161 0.000 1.033 395 T CA -0.695 61.494 62.100 0.150 0.000 1.033 395 T CB 1.233 70.170 68.868 0.115 0.000 1.079 395 T HN 0.202 nan 8.240 nan 0.000 0.496 396 L N 4.684 126.037 121.223 0.218 0.000 2.276 396 L HA 0.643 4.983 4.340 0.002 0.000 0.286 396 L C -1.055 175.878 176.870 0.106 0.000 1.061 396 L CA -0.137 54.782 54.840 0.132 0.000 0.807 396 L CB 0.829 42.876 42.059 -0.020 0.000 1.177 396 L HN 0.364 nan 8.230 nan 0.000 0.429 397 V N 4.851 124.834 119.914 0.116 0.000 2.448 397 V HA 0.539 4.660 4.120 0.002 0.000 0.295 397 V C -0.322 175.904 176.094 0.221 0.000 1.025 397 V CA -0.689 61.709 62.300 0.165 0.000 0.859 397 V CB 1.417 33.320 31.823 0.133 0.000 0.988 397 V HN 0.780 nan 8.190 nan 0.000 0.431 398 E N 4.702 124.987 120.200 0.141 0.000 2.238 398 E HA 0.812 5.163 4.350 0.002 0.000 0.267 398 E C -0.824 175.715 176.600 -0.101 0.000 0.887 398 E CA -0.840 55.611 56.400 0.084 0.000 0.769 398 E CB 2.483 32.250 29.700 0.113 0.000 1.187 398 E HN 0.763 nan 8.360 nan 0.000 0.416 399 M N 0.333 119.769 119.600 -0.273 0.000 2.550 399 M HA 0.772 5.253 4.480 0.002 0.000 0.292 399 M C -1.809 174.462 176.300 -0.048 0.000 1.221 399 M CA -0.678 54.301 55.300 -0.534 0.000 0.873 399 M CB 1.334 33.092 32.600 -1.404 0.000 1.727 399 M HN 0.584 nan 8.290 nan 0.000 0.459 400 W N 0.577 121.743 121.300 -0.222 0.000 3.167 400 W HA 0.858 5.520 4.660 0.002 0.000 0.324 400 W C -1.737 174.826 176.519 0.074 0.000 1.230 400 W CA -0.447 56.860 57.345 -0.063 0.000 1.184 400 W CB 0.923 30.376 29.460 -0.012 0.000 1.414 400 W HN 1.170 nan 8.180 nan 0.000 0.551 401 Q N 1.365 121.280 119.800 0.192 0.000 2.841 401 Q HA 0.779 5.120 4.340 0.002 0.000 0.309 401 Q C -1.457 174.399 176.000 -0.241 0.000 0.868 401 Q CA -1.235 54.573 55.803 0.009 0.000 0.760 401 Q CB 1.324 30.026 28.738 -0.059 0.000 1.454 401 Q HN 0.925 nan 8.270 nan 0.000 0.449 402 A N 0.802 123.246 122.820 -0.627 0.000 2.248 402 A HA 0.687 5.008 4.320 0.002 0.000 0.316 402 A C -0.392 177.028 177.584 -0.274 0.000 1.101 402 A CA -0.178 51.417 52.037 -0.737 0.000 0.875 402 A CB 0.228 18.704 19.000 -0.873 0.000 1.207 402 A HN 0.796 nan 8.150 nan 0.000 0.504 403 N N -0.663 117.886 118.700 -0.251 0.000 2.366 403 N HA 0.372 5.112 4.740 0.002 0.000 0.277 403 N C 0.908 176.211 175.510 -0.345 0.000 1.275 403 N CA 0.186 52.978 53.050 -0.430 0.000 0.964 403 N CB 0.027 38.348 38.487 -0.277 0.000 1.167 403 N HN 0.659 nan 8.380 nan 0.000 0.568 404 A N -1.406 121.194 122.820 -0.365 0.000 2.084 404 A HA -0.008 4.313 4.320 0.002 0.000 0.221 404 A C 1.735 179.248 177.584 -0.118 0.000 1.161 404 A CA 1.770 53.663 52.037 -0.240 0.000 0.653 404 A CB -1.451 17.416 19.000 -0.221 0.000 0.802 404 A HN 0.834 nan 8.150 nan 0.000 0.457 405 G N -2.786 105.973 108.800 -0.067 0.000 3.126 405 G HA2 0.396 4.357 3.960 0.002 0.000 0.224 405 G HA3 0.396 4.357 3.960 0.002 0.000 0.224 405 G C 1.047 176.068 174.900 0.201 0.000 1.142 405 G CA 0.494 45.624 45.100 0.049 0.000 0.759 405 G HN 1.596 nan 8.290 nan 0.000 0.550 406 G N -0.423 108.455 108.800 0.130 0.000 2.141 406 G HA2 -0.230 3.731 3.960 0.002 0.000 0.231 406 G HA3 -0.230 3.731 3.960 0.002 0.000 0.231 406 G C 0.271 175.252 174.900 0.135 0.000 0.984 406 G CA 0.195 45.443 45.100 0.246 0.000 0.660 406 G HN 0.673 nan 8.290 nan 0.000 0.525 407 R N 0.035 120.575 120.500 0.066 0.000 2.294 407 R HA 0.684 5.025 4.340 0.002 0.000 0.319 407 R C -0.468 175.790 176.300 -0.071 0.000 0.984 407 R CA -0.814 55.327 56.100 0.069 0.000 0.861 407 R CB 0.244 30.590 30.300 0.078 0.000 1.104 407 R HN 0.147 nan 8.270 nan 0.000 0.451 408 Y N 2.210 122.493 120.300 -0.029 0.000 2.320 408 Y HA 0.343 4.893 4.550 0.001 0.000 0.324 408 Y C 0.799 176.718 175.900 0.031 0.000 1.190 408 Y CA -0.355 57.747 58.100 0.003 0.000 1.215 408 Y CB 1.190 39.635 38.460 -0.026 0.000 1.221 408 Y HN 0.386 nan 8.280 nan 0.000 0.486 409 R N 3.932 124.534 120.500 0.170 0.000 2.870 409 R HA 0.148 4.489 4.340 0.002 0.000 0.254 409 R C -1.369 175.008 176.300 0.129 0.000 1.392 409 R CA 0.061 56.203 56.100 0.070 0.000 1.322 409 R CB -0.497 29.750 30.300 -0.089 0.000 1.205 409 R HN 0.714 nan 8.270 nan 0.000 0.597 410 H N 1.736 120.835 119.070 0.050 0.000 3.085 410 H HA 0.126 4.683 4.556 0.002 0.000 0.356 410 H C -0.154 175.182 175.328 0.014 0.000 1.178 410 H CA -0.614 55.444 56.048 0.017 0.000 1.214 410 H CB 1.596 31.355 29.762 -0.006 0.000 1.881 410 H HN 0.192 nan 8.280 nan 0.000 0.538 411 K N 2.085 122.521 120.400 0.061 0.000 2.034 411 K HA -0.140 4.181 4.320 0.002 0.000 0.214 411 K C 1.530 178.277 176.600 0.246 0.000 1.051 411 K CA 2.131 58.497 56.287 0.131 0.000 0.931 411 K CB -0.249 32.257 32.500 0.010 0.000 0.715 411 K HN 0.601 nan 8.250 nan 0.000 0.446 412 N N 0.450 119.414 118.700 0.441 0.000 2.364 412 N HA -0.130 4.611 4.740 0.002 0.000 0.183 412 N C -0.146 175.400 175.510 0.060 0.000 1.022 412 N CA 0.242 53.372 53.050 0.133 0.000 0.883 412 N CB -0.061 38.422 38.487 -0.006 0.000 0.965 412 N HN 0.175 nan 8.380 nan 0.000 0.438 413 D N 1.013 121.467 120.400 0.090 0.000 2.352 413 D HA 0.051 4.692 4.640 0.002 0.000 0.245 413 D C -0.074 176.290 176.300 0.106 0.000 1.224 413 D CA -0.117 53.929 54.000 0.076 0.000 0.879 413 D CB 0.416 41.273 40.800 0.095 0.000 1.057 413 D HN -0.051 nan 8.370 nan 0.000 0.491 414 R N 3.622 124.185 120.500 0.105 0.000 2.696 414 R HA 0.077 4.418 4.340 0.002 0.000 0.355 414 R C -0.173 176.215 176.300 0.146 0.000 1.138 414 R CA -0.771 55.389 56.100 0.100 0.000 1.059 414 R CB -1.129 29.215 30.300 0.073 0.000 1.380 414 R HN 0.412 nan 8.270 nan 0.000 0.578 415 Y N 2.094 122.412 120.300 0.031 0.000 2.480 415 Y HA -0.031 4.520 4.550 0.002 0.000 0.338 415 Y C 1.645 177.571 175.900 0.043 0.000 1.220 415 Y CA -0.793 57.330 58.100 0.039 0.000 1.430 415 Y CB 0.870 39.358 38.460 0.046 0.000 1.311 415 Y HN 0.175 nan 8.280 nan 0.000 0.575 416 L N 3.402 124.389 121.223 -0.392 0.000 2.456 416 L HA 0.230 4.571 4.340 0.002 0.000 0.224 416 L C 0.606 177.185 176.870 -0.485 0.000 1.148 416 L CA 0.835 55.455 54.840 -0.367 0.000 0.825 416 L CB -0.813 41.146 42.059 -0.167 0.000 0.937 416 L HN 0.650 nan 8.230 nan 0.000 0.450 417 A N 2.176 124.477 122.820 -0.865 0.000 2.409 417 A HA 0.532 4.853 4.320 0.002 0.000 0.262 417 A C -2.192 175.269 177.584 -0.206 0.000 1.113 417 A CA -1.259 50.514 52.037 -0.441 0.000 0.790 417 A CB -0.384 18.375 19.000 -0.401 0.000 1.046 417 A HN 0.248 nan 8.150 nan 0.000 0.496 418 P HA 0.263 nan 4.420 nan 0.000 0.274 418 P C -0.295 176.985 177.300 -0.033 0.000 1.246 418 P CA -0.266 62.798 63.100 -0.060 0.000 0.795 418 P CB 0.573 32.247 31.700 -0.043 0.000 1.006 419 L N 0.982 122.199 121.223 -0.010 0.000 2.453 419 L HA 0.205 4.546 4.340 0.002 0.000 0.261 419 L C 0.971 177.844 176.870 0.006 0.000 1.179 419 L CA 0.061 54.902 54.840 0.002 0.000 0.813 419 L CB 0.142 42.209 42.059 0.013 0.000 1.110 419 L HN 0.383 nan 8.230 nan 0.000 0.466 420 D N 2.793 123.202 120.400 0.015 0.000 2.392 420 D HA 0.198 4.839 4.640 0.002 0.000 0.228 420 D C -1.686 174.659 176.300 0.075 0.000 1.074 420 D CA -2.097 51.924 54.000 0.035 0.000 0.838 420 D CB 1.794 42.609 40.800 0.024 0.000 1.067 420 D HN 0.166 nan 8.370 nan 0.000 0.511 421 P HA -0.133 nan 4.420 nan 0.000 0.220 421 P C 0.043 177.508 177.300 0.275 0.000 1.144 421 P CA 1.032 64.231 63.100 0.166 0.000 0.800 421 P CB 0.323 32.091 31.700 0.114 0.000 0.772 422 N N -2.253 116.588 118.700 0.235 0.000 2.214 422 N HA 0.173 4.914 4.740 0.002 0.000 0.214 422 N C -0.603 175.103 175.510 0.327 0.000 1.132 422 N CA -0.288 52.947 53.050 0.307 0.000 0.856 422 N CB 0.074 38.673 38.487 0.185 0.000 1.020 422 N HN 0.068 nan 8.380 nan 0.000 0.509 423 F N -0.495 119.416 119.950 -0.064 0.000 2.529 423 F HA 0.600 5.128 4.527 0.002 0.000 0.320 423 F C 0.972 176.359 175.800 -0.688 0.000 1.118 423 F CA -0.878 56.986 58.000 -0.228 0.000 0.915 423 F CB 1.499 40.410 39.000 -0.149 0.000 1.161 423 F HN -0.078 nan 8.300 nan 0.000 0.445 424 G N 1.777 109.805 108.800 -1.286 0.000 2.662 424 G HA2 0.364 4.325 3.960 0.002 0.000 0.207 424 G HA3 0.364 4.325 3.960 0.002 0.000 0.207 424 G C 0.993 175.377 174.900 -0.860 0.000 1.154 424 G CA 0.277 44.711 45.100 -1.110 0.000 0.837 424 G HN 1.705 nan 8.290 nan 0.000 0.580 425 G N -1.278 106.801 108.800 -1.202 0.000 2.134 425 G HA2 -0.102 3.859 3.960 0.002 0.000 0.209 425 G HA3 -0.102 3.859 3.960 0.002 0.000 0.209 425 G C -0.088 174.697 174.900 -0.192 0.000 0.993 425 G CA 0.108 44.819 45.100 -0.648 0.000 0.669 425 G HN 0.944 nan 8.290 nan 0.000 0.519 426 V N -0.296 119.513 119.914 -0.176 0.000 2.715 426 V HA 0.985 5.106 4.120 0.002 0.000 0.310 426 V C 0.679 176.755 176.094 -0.031 0.000 1.054 426 V CA 0.061 62.341 62.300 -0.033 0.000 0.928 426 V CB 1.863 33.678 31.823 -0.014 0.000 1.007 426 V HN 1.192 nan 8.190 nan 0.000 0.437 427 G N 2.919 111.707 108.800 -0.020 0.000 2.677 427 G HA2 0.833 4.794 3.960 0.002 0.000 0.291 427 G HA3 0.833 4.794 3.960 0.002 0.000 0.291 427 G C -1.499 173.513 174.900 0.186 0.000 1.435 427 G CA -0.983 44.171 45.100 0.090 0.000 0.826 427 G HN 0.907 nan 8.290 nan 0.000 0.491 428 R N -1.831 118.944 120.500 0.457 0.000 2.643 428 R HA 0.785 5.126 4.340 0.002 0.000 0.269 428 R C -1.502 175.039 176.300 0.401 0.000 1.037 428 R CA -0.850 55.514 56.100 0.440 0.000 0.894 428 R CB 1.426 31.910 30.300 0.307 0.000 1.238 428 R HN 1.002 nan 8.270 nan 0.000 0.459 429 C N 2.546 121.960 119.300 0.190 0.000 3.006 429 C HA 0.592 5.053 4.460 0.002 0.000 0.359 429 C C -1.535 173.331 174.990 -0.208 0.000 1.103 429 C CA -0.739 58.176 59.018 -0.172 0.000 1.286 429 C CB 1.524 29.021 27.740 -0.405 0.000 1.694 429 C HN 0.917 nan 8.230 nan 0.000 0.511 430 L N 5.558 126.524 121.223 -0.428 0.000 2.275 430 L HA 0.628 4.969 4.340 0.002 0.000 0.288 430 L C 1.027 177.821 176.870 -0.127 0.000 1.046 430 L CA 0.671 55.355 54.840 -0.262 0.000 0.805 430 L CB 1.713 43.507 42.059 -0.442 0.000 1.193 430 L HN 0.939 nan 8.230 nan 0.000 0.426 431 T N 0.508 115.056 114.554 -0.009 0.000 2.900 431 T HA 0.271 4.622 4.350 0.002 0.000 0.307 431 T C 0.158 174.868 174.700 0.017 0.000 1.065 431 T CA -0.476 61.650 62.100 0.044 0.000 1.105 431 T CB 0.474 69.395 68.868 0.088 0.000 0.979 431 T HN 0.703 nan 8.240 nan 0.000 0.544 432 D N 1.210 121.635 120.400 0.042 0.000 2.425 432 D HA 0.205 4.846 4.640 0.002 0.000 0.274 432 D C 1.449 177.775 176.300 0.044 0.000 1.242 432 D CA -0.637 53.387 54.000 0.039 0.000 1.060 432 D CB -0.286 40.547 40.800 0.055 0.000 1.112 432 D HN 0.392 nan 8.370 nan 0.000 0.561 433 S N -1.288 114.440 115.700 0.047 0.000 2.400 433 S HA -0.138 4.333 4.470 0.002 0.000 0.232 433 S C 1.023 175.644 174.600 0.036 0.000 1.025 433 S CA 1.128 59.352 58.200 0.040 0.000 0.993 433 S CB -0.325 62.900 63.200 0.043 0.000 0.808 433 S HN 0.476 nan 8.310 nan 0.000 0.478 434 D N -0.227 120.212 120.400 0.066 0.000 2.328 434 D HA 0.213 4.854 4.640 0.002 0.000 0.221 434 D C 1.224 177.404 176.300 -0.201 0.000 1.072 434 D CA 0.497 54.504 54.000 0.013 0.000 0.850 434 D CB 0.423 41.340 40.800 0.195 0.000 0.922 434 D HN 0.486 nan 8.370 nan 0.000 0.516 435 G N 1.016 109.750 108.800 -0.110 0.000 2.143 435 G HA2 -0.294 3.667 3.960 0.002 0.000 0.249 435 G HA3 -0.294 3.667 3.960 0.002 0.000 0.249 435 G C -0.060 174.742 174.900 -0.163 0.000 0.981 435 G CA -0.089 44.930 45.100 -0.135 0.000 0.665 435 G HN 0.275 nan 8.290 nan 0.000 0.528 436 Y N -0.028 120.296 120.300 0.040 0.000 2.301 436 Y HA 0.602 5.152 4.550 0.001 0.000 0.325 436 Y C 0.663 176.590 175.900 0.045 0.000 1.203 436 Y CA -0.308 57.797 58.100 0.008 0.000 1.255 436 Y CB 0.745 39.174 38.460 -0.052 0.000 1.232 436 Y HN 0.450 nan 8.280 nan 0.000 0.501 437 Y N -1.086 119.296 120.300 0.137 0.000 2.609 437 Y HA 0.847 5.398 4.550 0.001 0.000 0.342 437 Y C -1.028 174.856 175.900 -0.026 0.000 1.058 437 Y CA -1.491 56.599 58.100 -0.017 0.000 1.055 437 Y CB 1.825 40.280 38.460 -0.007 0.000 1.292 437 Y HN 0.500 nan 8.280 nan 0.000 0.476 438 S N 1.081 116.701 115.700 -0.133 0.000 2.556 438 S HA 0.767 5.238 4.470 0.002 0.000 0.280 438 S C -1.944 172.527 174.600 -0.215 0.000 1.141 438 S CA -0.770 57.361 58.200 -0.114 0.000 0.883 438 S CB 0.827 63.992 63.200 -0.057 0.000 1.103 438 S HN 0.668 nan 8.310 nan 0.000 0.453 439 F N 0.795 120.954 119.950 0.347 0.000 2.603 439 F HA 0.740 5.268 4.527 0.001 0.000 0.317 439 F C 0.317 176.239 175.800 0.204 0.000 1.066 439 F CA -0.799 57.374 58.000 0.289 0.000 0.941 439 F CB 2.096 41.251 39.000 0.259 0.000 1.291 439 F HN 0.719 nan 8.300 nan 0.000 0.472 440 R N 1.105 121.806 120.500 0.336 0.000 2.513 440 R HA 0.702 5.043 4.340 0.002 0.000 0.301 440 R C -1.123 175.299 176.300 0.203 0.000 0.968 440 R CA -0.030 56.194 56.100 0.207 0.000 0.872 440 R CB 2.058 32.423 30.300 0.110 0.000 1.177 440 R HN 0.914 nan 8.270 nan 0.000 0.444 441 T N 2.889 117.557 114.554 0.190 0.000 2.630 441 T HA 0.513 4.864 4.350 0.002 0.000 0.300 441 T C -1.478 173.280 174.700 0.095 0.000 1.261 441 T CA -0.565 61.651 62.100 0.193 0.000 1.060 441 T CB 0.725 69.724 68.868 0.218 0.000 1.670 441 T HN 0.527 nan 8.240 nan 0.000 0.473 442 I N -0.009 120.561 120.570 -0.000 0.000 2.646 442 I HA 0.685 4.855 4.170 0.002 0.000 0.299 442 I C -0.305 175.689 176.117 -0.206 0.000 1.036 442 I CA -1.125 60.086 61.300 -0.148 0.000 1.074 442 I CB 1.618 39.441 38.000 -0.295 0.000 1.258 442 I HN 0.545 nan 8.210 nan 0.000 0.430 443 K N 5.526 125.781 120.400 -0.241 0.000 2.416 443 K HA 0.318 4.638 4.320 0.002 0.000 0.283 443 K C -2.256 174.126 176.600 -0.363 0.000 1.037 443 K CA -1.285 54.765 56.287 -0.396 0.000 0.995 443 K CB 0.496 32.674 32.500 -0.537 0.000 0.938 443 K HN 0.488 nan 8.250 nan 0.000 0.475 444 P HA 0.134 nan 4.420 nan 0.000 0.274 444 P C -0.395 176.779 177.300 -0.210 0.000 1.237 444 P CA -0.454 62.486 63.100 -0.266 0.000 0.793 444 P CB 1.069 32.631 31.700 -0.231 0.000 0.977 445 G N 0.893 109.625 108.800 -0.114 0.000 2.461 445 G HA2 0.581 4.542 3.960 0.002 0.000 0.329 445 G HA3 0.581 4.542 3.960 0.002 0.000 0.329 445 G C -2.659 172.290 174.900 0.082 0.000 1.170 445 G CA -1.656 43.431 45.100 -0.021 0.000 0.935 445 G HN 0.324 nan 8.290 nan 0.000 0.492 446 P HA 0.315 nan 4.420 nan 0.000 0.273 446 P C -1.360 176.114 177.300 0.290 0.000 1.250 446 P CA -0.050 63.125 63.100 0.125 0.000 0.793 446 P CB 0.505 32.300 31.700 0.159 0.000 1.011 447 Y N -3.357 117.082 120.300 0.232 0.000 2.581 447 Y HA 0.655 5.206 4.550 0.002 0.000 0.337 447 Y C -3.159 172.598 175.900 -0.239 0.000 1.108 447 Y CA -3.281 54.782 58.100 -0.062 0.000 1.033 447 Y CB 0.384 38.746 38.460 -0.163 0.000 1.318 447 Y HN 0.163 nan 8.280 nan 0.000 0.459 448 P HA 0.220 nan 4.420 nan 0.000 0.282 448 P C -1.133 176.089 177.300 -0.130 0.000 1.249 448 P CA 0.184 62.756 63.100 -0.879 0.000 0.806 448 P CB 1.207 32.097 31.700 -1.350 0.000 0.984 449 W N 1.651 122.732 121.300 -0.364 0.000 3.167 449 W HA 0.429 5.089 4.660 0.001 0.000 0.324 449 W C -1.016 175.425 176.519 -0.131 0.000 1.230 449 W CA -1.268 55.993 57.345 -0.141 0.000 1.184 449 W CB 0.594 30.044 29.460 -0.016 0.000 1.414 449 W HN 0.227 nan 8.180 nan 0.000 0.551 450 R N 2.807 123.261 120.500 -0.076 0.000 3.710 450 R HA 0.092 4.433 4.340 0.002 0.000 0.201 450 R C -0.026 176.065 176.300 -0.349 0.000 1.641 450 R CA 0.101 56.076 56.100 -0.208 0.000 1.390 450 R CB -0.149 30.103 30.300 -0.080 0.000 1.341 450 R HN 0.460 nan 8.270 nan 0.000 0.728 451 N N 0.534 118.819 118.700 -0.691 0.000 2.528 451 N HA 0.151 4.892 4.740 0.002 0.000 0.208 451 N C 0.634 175.900 175.510 -0.407 0.000 1.218 451 N CA 0.331 52.968 53.050 -0.688 0.000 1.112 451 N CB 0.110 37.744 38.487 -1.422 0.000 1.423 451 N HN 0.329 nan 8.380 nan 0.000 0.497 452 G N -0.406 108.154 108.800 -0.401 0.000 2.580 452 G HA2 0.282 4.243 3.960 0.002 0.000 0.278 452 G HA3 0.282 4.243 3.960 0.002 0.000 0.278 452 G C -1.783 172.987 174.900 -0.216 0.000 1.212 452 G CA -0.715 44.252 45.100 -0.222 0.000 0.939 452 G HN 0.337 nan 8.290 nan 0.000 0.513 453 P HA -0.039 nan 4.420 nan 0.000 0.222 453 P C 0.555 177.805 177.300 -0.084 0.000 1.147 453 P CA 1.077 64.119 63.100 -0.097 0.000 0.790 453 P CB 0.347 32.016 31.700 -0.051 0.000 0.780 454 N N -0.328 118.332 118.700 -0.067 0.000 2.646 454 N HA 0.078 4.819 4.740 0.002 0.000 0.296 454 N C -1.370 174.168 175.510 0.047 0.000 1.886 454 N CA -0.208 52.861 53.050 0.032 0.000 0.855 454 N CB -0.251 38.319 38.487 0.137 0.000 1.336 454 N HN -0.268 nan 8.380 nan 0.000 0.496 455 D N 0.225 120.511 120.400 -0.190 0.000 2.210 455 D HA 0.318 4.959 4.640 0.002 0.000 0.249 455 D C -0.677 175.525 176.300 -0.163 0.000 1.078 455 D CA 0.287 54.185 54.000 -0.171 0.000 0.875 455 D CB 0.619 41.099 40.800 -0.532 0.000 1.175 455 D HN 0.227 nan 8.370 nan 0.000 0.440 456 W N 2.278 123.670 121.300 0.154 0.000 2.715 456 W HA 0.316 4.977 4.660 0.002 0.000 0.331 456 W C 0.145 176.720 176.519 0.094 0.000 1.031 456 W CA -0.912 56.521 57.345 0.147 0.000 1.237 456 W CB 1.101 30.582 29.460 0.034 0.000 1.378 456 W HN -0.099 nan 8.180 nan 0.000 0.454 457 R N 3.101 123.629 120.500 0.045 0.000 2.491 457 R HA 0.290 4.631 4.340 0.002 0.000 0.283 457 R C -2.236 174.027 176.300 -0.063 0.000 1.072 457 R CA -2.355 53.606 56.100 -0.232 0.000 1.048 457 R CB -0.200 29.665 30.300 -0.724 0.000 0.983 457 R HN 0.115 nan 8.270 nan 0.000 0.450 458 P HA 0.051 nan 4.420 nan 0.000 0.272 458 P C -0.654 176.760 177.300 0.191 0.000 1.230 458 P CA -0.281 62.870 63.100 0.084 0.000 0.788 458 P CB 0.496 32.232 31.700 0.060 0.000 0.949 459 A N 2.590 125.504 122.820 0.156 0.000 2.540 459 A HA 0.322 4.643 4.320 0.002 0.000 0.239 459 A C 0.369 178.109 177.584 0.259 0.000 1.061 459 A CA 0.587 52.695 52.037 0.119 0.000 0.758 459 A CB -0.740 18.282 19.000 0.037 0.000 0.991 459 A HN 0.808 nan 8.150 nan 0.000 0.502 460 H N -0.361 118.743 119.070 0.056 0.000 3.014 460 H HA 0.617 5.174 4.556 0.001 0.000 0.337 460 H C -1.922 173.274 175.328 -0.220 0.000 1.320 460 H CA -1.133 54.790 56.048 -0.208 0.000 1.128 460 H CB 0.944 30.408 29.762 -0.496 0.000 1.862 460 H HN 0.457 nan 8.280 nan 0.000 0.536 461 I N 2.522 122.909 120.570 -0.305 0.000 2.436 461 I HA 0.182 4.353 4.170 0.002 0.000 0.289 461 I C -0.056 175.839 176.117 -0.370 0.000 1.010 461 I CA -0.689 60.442 61.300 -0.282 0.000 1.098 461 I CB 1.643 39.562 38.000 -0.136 0.000 1.266 461 I HN 0.437 nan 8.210 nan 0.000 0.434 462 H N 6.022 124.775 119.070 -0.529 0.000 2.722 462 H HA 0.333 4.890 4.556 0.002 0.000 0.328 462 H C -1.119 173.742 175.328 -0.779 0.000 1.067 462 H CA 0.356 55.895 56.048 -0.848 0.000 1.447 462 H CB 1.097 29.702 29.762 -1.929 0.000 1.469 462 H HN 0.292 nan 8.280 nan 0.000 0.544 463 F N 0.135 119.838 119.950 -0.412 0.000 2.563 463 F HA 0.440 4.969 4.527 0.002 0.000 0.316 463 F C 0.591 176.402 175.800 0.018 0.000 1.076 463 F CA -0.689 57.213 58.000 -0.164 0.000 0.921 463 F CB 2.393 41.364 39.000 -0.049 0.000 1.209 463 F HN 0.541 nan 8.300 nan 0.000 0.462 464 G N 2.848 111.821 108.800 0.288 0.000 2.590 464 G HA2 0.707 4.668 3.960 0.002 0.000 0.310 464 G HA3 0.707 4.668 3.960 0.002 0.000 0.310 464 G C -1.764 173.263 174.900 0.212 0.000 1.347 464 G CA -0.534 44.729 45.100 0.272 0.000 0.963 464 G HN 0.417 nan 8.290 nan 0.000 0.494 465 I N 1.581 122.255 120.570 0.174 0.000 2.499 465 I HA 0.256 4.427 4.170 0.002 0.000 0.288 465 I C 1.211 177.402 176.117 0.124 0.000 1.048 465 I CA -0.637 60.746 61.300 0.140 0.000 1.062 465 I CB 2.221 40.289 38.000 0.114 0.000 1.238 465 I HN 0.561 nan 8.210 nan 0.000 0.426 466 S N 3.966 119.751 115.700 0.142 0.000 2.329 466 S HA 0.426 4.897 4.470 0.002 0.000 0.215 466 S C 1.158 175.821 174.600 0.105 0.000 1.031 466 S CA 0.482 58.781 58.200 0.165 0.000 0.985 466 S CB -0.723 62.665 63.200 0.312 0.000 0.917 466 S HN 1.448 nan 8.310 nan 0.000 0.441 467 G N 1.774 110.638 108.800 0.107 0.000 2.725 467 G HA2 -0.109 3.852 3.960 0.002 0.000 0.220 467 G HA3 -0.109 3.852 3.960 0.002 0.000 0.220 467 G C -2.359 172.581 174.900 0.065 0.000 1.357 467 G CA -0.282 44.861 45.100 0.072 0.000 0.866 467 G HN 0.374 nan 8.290 nan 0.000 0.548 468 P HA 0.163 nan 4.420 nan 0.000 0.233 468 P C 0.774 178.082 177.300 0.013 0.000 1.167 468 P CA 1.808 64.955 63.100 0.078 0.000 0.770 468 P CB 0.156 31.974 31.700 0.197 0.000 0.837 469 S N -1.145 114.484 115.700 -0.119 0.000 2.656 469 S HA 0.358 4.829 4.470 0.002 0.000 0.273 469 S C 0.796 175.286 174.600 -0.183 0.000 1.168 469 S CA -0.746 57.343 58.200 -0.185 0.000 0.817 469 S CB 0.348 63.328 63.200 -0.366 0.000 1.146 469 S HN -0.039 nan 8.310 nan 0.000 0.475 470 I N -0.915 119.575 120.570 -0.134 0.000 2.830 470 I HA 0.267 4.438 4.170 0.002 0.000 0.263 470 I C 2.072 178.108 176.117 -0.136 0.000 1.230 470 I CA 1.025 62.272 61.300 -0.088 0.000 1.480 470 I CB -0.589 37.386 38.000 -0.042 0.000 1.095 470 I HN 0.655 nan 8.210 nan 0.000 0.455 471 A N 1.874 124.539 122.820 -0.259 0.000 1.968 471 A HA -0.127 4.194 4.320 0.002 0.000 0.217 471 A C 2.441 179.855 177.584 -0.284 0.000 1.169 471 A CA 2.052 53.915 52.037 -0.290 0.000 0.638 471 A CB -1.084 17.671 19.000 -0.408 0.000 0.812 471 A HN 0.630 nan 8.150 nan 0.000 0.446 472 T N -2.409 111.935 114.554 -0.350 0.000 3.057 472 T HA 0.121 4.472 4.350 0.002 0.000 0.254 472 T C 0.888 175.550 174.700 -0.063 0.000 1.094 472 T CA 0.512 62.499 62.100 -0.189 0.000 1.088 472 T CB -0.377 68.384 68.868 -0.179 0.000 0.934 472 T HN 0.341 nan 8.240 nan 0.000 0.497 473 K N 1.694 122.064 120.400 -0.050 0.000 2.524 473 K HA 0.290 4.611 4.320 0.002 0.000 0.279 473 K C -0.723 175.897 176.600 0.033 0.000 0.993 473 K CA -0.234 56.063 56.287 0.017 0.000 1.030 473 K CB 0.014 32.532 32.500 0.030 0.000 0.891 473 K HN 0.378 nan 8.250 nan 0.000 0.488 474 L N 4.617 125.883 121.223 0.071 0.000 2.506 474 L HA 0.578 4.919 4.340 0.002 0.000 0.257 474 L C -1.670 175.275 176.870 0.125 0.000 0.964 474 L CA -0.567 54.325 54.840 0.086 0.000 0.836 474 L CB 1.666 43.782 42.059 0.094 0.000 1.384 474 L HN 0.792 nan 8.230 nan 0.000 0.410 475 I N 2.828 123.477 120.570 0.132 0.000 2.530 475 I HA 0.691 4.862 4.170 0.002 0.000 0.297 475 I C -0.199 176.004 176.117 0.144 0.000 1.011 475 I CA -0.296 61.108 61.300 0.172 0.000 1.107 475 I CB 2.179 40.307 38.000 0.213 0.000 1.285 475 I HN 0.750 nan 8.210 nan 0.000 0.436 476 T N 4.106 118.737 114.554 0.129 0.000 2.648 476 T HA 0.453 4.804 4.350 0.002 0.000 0.304 476 T C -1.882 172.786 174.700 -0.053 0.000 1.312 476 T CA -0.473 61.665 62.100 0.064 0.000 1.023 476 T CB 1.874 70.804 68.868 0.103 0.000 1.612 476 T HN 0.615 nan 8.240 nan 0.000 0.487 477 Q N 0.893 120.566 119.800 -0.211 0.000 2.359 477 Q HA 0.590 4.931 4.340 0.002 0.000 0.274 477 Q C -1.450 174.080 176.000 -0.783 0.000 1.074 477 Q CA -0.734 54.740 55.803 -0.549 0.000 0.810 477 Q CB 3.070 31.332 28.738 -0.792 0.000 1.342 477 Q HN 0.646 nan 8.270 nan 0.000 0.427 478 L N 2.061 122.713 121.223 -0.953 0.000 2.309 478 L HA 0.567 4.908 4.340 0.002 0.000 0.282 478 L C -1.622 174.526 176.870 -1.204 0.000 1.036 478 L CA -0.484 53.603 54.840 -1.256 0.000 0.806 478 L CB 0.636 41.839 42.059 -1.426 0.000 1.220 478 L HN 0.618 nan 8.230 nan 0.000 0.429 479 Y N 3.115 123.051 120.300 -0.606 0.000 2.621 479 Y HA 0.533 5.084 4.550 0.002 0.000 0.334 479 Y C -0.731 174.767 175.900 -0.669 0.000 1.074 479 Y CA -0.606 57.219 58.100 -0.457 0.000 1.149 479 Y CB 1.410 39.736 38.460 -0.223 0.000 1.302 479 Y HN 0.346 nan 8.280 nan 0.000 0.501 480 F N 0.299 120.230 119.950 -0.031 0.000 2.427 480 F HA 0.273 4.801 4.527 0.001 0.000 0.346 480 F C 0.365 176.173 175.800 0.012 0.000 1.120 480 F CA -1.231 56.696 58.000 -0.121 0.000 1.033 480 F CB 1.219 40.044 39.000 -0.291 0.000 1.126 480 F HN 0.448 nan 8.300 nan 0.000 0.462 481 E N 1.992 122.333 120.200 0.236 0.000 2.765 481 E HA 0.139 4.490 4.350 0.002 0.000 0.256 481 E C 1.303 178.006 176.600 0.172 0.000 0.935 481 E CA 1.259 57.783 56.400 0.206 0.000 0.954 481 E CB 0.163 30.029 29.700 0.276 0.000 0.908 481 E HN 0.945 nan 8.360 nan 0.000 0.500 482 G N 3.982 112.845 108.800 0.104 0.000 2.212 482 G HA2 -0.334 3.627 3.960 0.002 0.000 0.266 482 G HA3 -0.334 3.627 3.960 0.002 0.000 0.266 482 G C 0.129 175.061 174.900 0.052 0.000 0.978 482 G CA 0.268 45.410 45.100 0.070 0.000 0.632 482 G HN 0.762 nan 8.290 nan 0.000 0.537 483 D N 1.358 121.798 120.400 0.065 0.000 2.472 483 D HA 0.223 4.864 4.640 0.002 0.000 0.248 483 D C 0.028 176.329 176.300 0.002 0.000 1.174 483 D CA -0.931 53.093 54.000 0.039 0.000 0.883 483 D CB 1.202 42.047 40.800 0.076 0.000 1.149 483 D HN 0.236 nan 8.370 nan 0.000 0.488 484 P HA -0.051 nan 4.420 nan 0.000 0.226 484 P C 1.610 178.888 177.300 -0.036 0.000 1.153 484 P CA 0.507 63.591 63.100 -0.027 0.000 0.777 484 P CB 0.294 31.976 31.700 -0.032 0.000 0.794 485 L N -1.158 120.045 121.223 -0.033 0.000 2.313 485 L HA -0.031 4.310 4.340 0.002 0.000 0.214 485 L C 2.537 179.366 176.870 -0.068 0.000 1.119 485 L CA 0.545 55.367 54.840 -0.029 0.000 0.809 485 L CB -0.664 41.397 42.059 0.002 0.000 0.933 485 L HN -0.141 nan 8.230 nan 0.000 0.449 486 I N 0.810 121.315 120.570 -0.108 0.000 2.118 486 I HA -0.238 3.933 4.170 0.002 0.000 0.241 486 I C -0.308 175.698 176.117 -0.185 0.000 1.070 486 I CA 1.587 62.759 61.300 -0.213 0.000 1.327 486 I CB -1.457 36.409 38.000 -0.224 0.000 1.034 486 I HN 0.256 nan 8.210 nan 0.000 0.405 487 P HA -0.105 nan 4.420 nan 0.000 0.234 487 P C 1.238 178.497 177.300 -0.068 0.000 1.167 487 P CA 1.478 64.523 63.100 -0.091 0.000 0.763 487 P CB -0.072 31.590 31.700 -0.064 0.000 0.835 488 M N -2.334 117.233 119.600 -0.055 0.000 2.367 488 M HA 0.123 4.604 4.480 0.002 0.000 0.256 488 M C 0.851 177.149 176.300 -0.003 0.000 1.091 488 M CA -0.108 55.181 55.300 -0.019 0.000 1.049 488 M CB -0.042 32.562 32.600 0.006 0.000 1.406 488 M HN -0.143 nan 8.290 nan 0.000 0.498 489 C N 3.811 123.085 119.300 -0.042 0.000 2.576 489 C HA 0.209 4.670 4.460 0.002 0.000 0.401 489 C C -1.099 173.879 174.990 -0.020 0.000 1.314 489 C CA -1.276 57.732 59.018 -0.017 0.000 1.855 489 C CB 0.494 28.158 27.740 -0.127 0.000 2.537 489 C HN 0.250 nan 8.230 nan 0.000 0.578 490 P HA -0.039 nan 4.420 nan 0.000 0.221 490 P C 1.338 178.639 177.300 0.001 0.000 1.150 490 P CA 1.370 64.513 63.100 0.071 0.000 0.800 490 P CB 0.072 31.857 31.700 0.142 0.000 0.787 491 I N -1.314 119.184 120.570 -0.120 0.000 2.233 491 I HA -0.163 4.008 4.170 0.002 0.000 0.243 491 I C 2.110 178.118 176.117 -0.182 0.000 1.093 491 I CA 1.114 62.233 61.300 -0.302 0.000 1.380 491 I CB -0.610 37.055 38.000 -0.559 0.000 1.067 491 I HN -0.197 nan 8.210 nan 0.000 0.413 492 V N 0.954 120.738 119.914 -0.215 0.000 2.343 492 V HA -0.278 3.843 4.120 0.002 0.000 0.247 492 V C 2.175 178.177 176.094 -0.154 0.000 1.051 492 V CA 1.767 63.918 62.300 -0.248 0.000 1.036 492 V CB -0.711 30.861 31.823 -0.418 0.000 0.654 492 V HN 0.382 nan 8.190 nan 0.000 0.451 493 K N 0.882 121.215 120.400 -0.111 0.000 2.515 493 K HA -0.087 4.234 4.320 0.002 0.000 0.196 493 K C 2.192 178.771 176.600 -0.034 0.000 1.038 493 K CA 1.185 57.432 56.287 -0.067 0.000 0.967 493 K CB -0.229 32.245 32.500 -0.043 0.000 0.780 493 K HN 0.672 nan 8.250 nan 0.000 0.483 494 S N 0.655 116.344 115.700 -0.019 0.000 2.447 494 S HA -0.066 4.405 4.470 0.002 0.000 0.233 494 S C 0.880 175.474 174.600 -0.010 0.000 1.006 494 S CA 0.382 58.598 58.200 0.027 0.000 0.957 494 S CB -0.332 62.913 63.200 0.075 0.000 0.773 494 S HN 0.143 nan 8.310 nan 0.000 0.507 495 I N 1.962 122.495 120.570 -0.062 0.000 2.337 495 I HA 0.306 4.477 4.170 0.002 0.000 0.291 495 I C 1.451 177.497 176.117 -0.118 0.000 1.046 495 I CA -0.278 60.951 61.300 -0.117 0.000 1.324 495 I CB 1.253 39.138 38.000 -0.193 0.000 1.409 495 I HN 0.224 nan 8.210 nan 0.000 0.494 496 A N 5.513 128.275 122.820 -0.097 0.000 1.898 496 A HA -0.157 4.164 4.320 0.002 0.000 0.216 496 A C 1.178 178.704 177.584 -0.097 0.000 1.181 496 A CA 0.980 52.974 52.037 -0.071 0.000 0.620 496 A CB -0.439 18.543 19.000 -0.030 0.000 0.819 496 A HN 0.814 nan 8.150 nan 0.000 0.442 497 N N 0.522 119.128 118.700 -0.156 0.000 2.411 497 N HA 0.197 4.938 4.740 0.002 0.000 0.259 497 N C -1.752 173.628 175.510 -0.216 0.000 1.103 497 N CA -1.626 51.325 53.050 -0.165 0.000 0.954 497 N CB 1.315 39.692 38.487 -0.183 0.000 1.085 497 N HN 0.051 nan 8.380 nan 0.000 0.485 498 P HA -0.154 nan 4.420 nan 0.000 0.219 498 P C 0.169 177.403 177.300 -0.109 0.000 1.146 498 P CA 1.322 64.358 63.100 -0.108 0.000 0.808 498 P CB 0.301 31.967 31.700 -0.058 0.000 0.779 499 E N -0.032 120.114 120.200 -0.090 0.000 2.208 499 E HA -0.028 4.323 4.350 0.002 0.000 0.193 499 E C 2.239 178.760 176.600 -0.132 0.000 0.988 499 E CA 0.963 57.362 56.400 -0.003 0.000 0.828 499 E CB -0.458 29.349 29.700 0.179 0.000 0.763 499 E HN 0.202 nan 8.360 nan 0.000 0.478 500 A N 0.664 123.136 122.820 -0.580 0.000 1.929 500 A HA -0.100 4.221 4.320 0.002 0.000 0.216 500 A C 2.417 179.766 177.584 -0.391 0.000 1.176 500 A CA 0.799 52.272 52.037 -0.940 0.000 0.628 500 A CB -0.502 17.477 19.000 -1.701 0.000 0.816 500 A HN 0.120 nan 8.150 nan 0.000 0.444 501 V N 0.350 120.098 119.914 -0.277 0.000 2.392 501 V HA -0.291 3.830 4.120 0.002 0.000 0.249 501 V C 2.677 178.732 176.094 -0.064 0.000 1.059 501 V CA 2.047 64.254 62.300 -0.155 0.000 1.051 501 V CB -0.766 30.963 31.823 -0.156 0.000 0.658 501 V HN 0.550 nan 8.190 nan 0.000 0.455 502 Q N -0.296 119.476 119.800 -0.047 0.000 2.181 502 Q HA -0.256 4.085 4.340 0.002 0.000 0.205 502 Q C 2.219 178.254 176.000 0.058 0.000 0.980 502 Q CA 1.561 57.373 55.803 0.014 0.000 0.862 502 Q CB -0.359 28.395 28.738 0.027 0.000 0.905 502 Q HN 0.702 nan 8.270 nan 0.000 0.429 503 Q N -0.267 119.570 119.800 0.060 0.000 2.369 503 Q HA 0.008 4.349 4.340 0.002 0.000 0.206 503 Q C 1.676 177.774 176.000 0.163 0.000 0.963 503 Q CA 0.414 56.275 55.803 0.096 0.000 0.894 503 Q CB 0.198 29.005 28.738 0.114 0.000 0.965 503 Q HN 0.359 nan 8.270 nan 0.000 0.475 504 L N 0.238 121.563 121.223 0.170 0.000 2.592 504 L HA 0.191 4.532 4.340 0.002 0.000 0.227 504 L C 0.440 177.413 176.870 0.172 0.000 1.127 504 L CA -0.076 54.914 54.840 0.250 0.000 0.884 504 L CB 0.365 42.557 42.059 0.221 0.000 1.065 504 L HN 0.113 nan 8.230 nan 0.000 0.457 505 I N 0.942 121.604 120.570 0.152 0.000 2.312 505 I HA 0.241 4.412 4.170 0.002 0.000 0.291 505 I C 0.619 176.794 176.117 0.097 0.000 1.031 505 I CA -0.326 61.020 61.300 0.076 0.000 1.293 505 I CB 1.273 39.316 38.000 0.073 0.000 1.403 505 I HN -0.040 nan 8.210 nan 0.000 0.484 506 A N 8.060 130.849 122.820 -0.052 0.000 2.354 506 A HA 0.445 4.766 4.320 0.002 0.000 0.269 506 A C -0.083 177.651 177.584 0.250 0.000 1.109 506 A CA -0.584 51.509 52.037 0.093 0.000 0.800 506 A CB 0.389 19.319 19.000 -0.116 0.000 1.045 506 A HN 0.598 nan 8.150 nan 0.000 0.489 507 K N 2.039 122.605 120.400 0.277 0.000 2.156 507 K HA 0.342 4.663 4.320 0.002 0.000 0.271 507 K C -0.521 176.174 176.600 0.158 0.000 0.995 507 K CA -0.828 55.595 56.287 0.226 0.000 0.890 507 K CB 1.740 34.315 32.500 0.125 0.000 1.073 507 K HN 0.576 nan 8.250 nan 0.000 0.454 508 L N 2.021 123.243 121.223 -0.000 0.000 2.514 508 L HA -0.026 4.315 4.340 0.002 0.000 0.280 508 L C -0.174 176.561 176.870 -0.225 0.000 1.223 508 L CA 0.931 55.512 54.840 -0.433 0.000 0.864 508 L CB 0.065 41.965 42.059 -0.264 0.000 1.118 508 L HN 0.599 nan 8.230 nan 0.000 0.494 509 D N 4.522 124.767 120.400 -0.258 0.000 2.378 509 D HA 0.177 4.818 4.640 0.002 0.000 0.265 509 D C 0.719 176.957 176.300 -0.103 0.000 1.229 509 D CA -0.372 53.560 54.000 -0.112 0.000 0.914 509 D CB 0.615 41.384 40.800 -0.051 0.000 1.140 509 D HN 0.493 nan 8.370 nan 0.000 0.516 510 M N 1.182 120.729 119.600 -0.088 0.000 2.358 510 M HA -0.095 4.386 4.480 0.002 0.000 0.264 510 M C 1.208 177.481 176.300 -0.044 0.000 1.064 510 M CA 0.811 56.071 55.300 -0.066 0.000 1.093 510 M CB -0.683 31.886 32.600 -0.052 0.000 1.401 510 M HN 0.398 nan 8.290 nan 0.000 0.440 511 N N 0.444 119.120 118.700 -0.039 0.000 2.244 511 N HA -0.137 4.604 4.740 0.002 0.000 0.183 511 N C 1.165 176.656 175.510 -0.032 0.000 1.016 511 N CA 1.006 54.037 53.050 -0.031 0.000 0.866 511 N CB -0.399 38.072 38.487 -0.028 0.000 0.980 511 N HN 0.371 nan 8.380 nan 0.000 0.430 512 N N 0.530 119.210 118.700 -0.034 0.000 2.336 512 N HA 0.134 4.875 4.740 0.002 0.000 0.189 512 N C -0.238 175.262 175.510 -0.017 0.000 1.113 512 N CA -0.150 52.883 53.050 -0.028 0.000 0.858 512 N CB 0.206 38.678 38.487 -0.024 0.000 0.970 512 N HN 0.171 nan 8.380 nan 0.000 0.471 513 A N 0.196 123.002 122.820 -0.023 0.000 2.386 513 A HA 0.314 4.635 4.320 0.002 0.000 0.248 513 A C -0.086 177.493 177.584 -0.007 0.000 1.082 513 A CA -0.231 51.798 52.037 -0.015 0.000 0.789 513 A CB 0.152 19.134 19.000 -0.029 0.000 1.025 513 A HN 0.214 nan 8.150 nan 0.000 0.490 514 N N 1.963 120.664 118.700 0.002 0.000 2.485 514 N HA 0.391 5.132 4.740 0.002 0.000 0.243 514 N C -2.830 172.681 175.510 0.001 0.000 0.987 514 N CA -1.518 51.534 53.050 0.003 0.000 0.940 514 N CB 0.970 39.464 38.487 0.012 0.000 1.122 514 N HN 0.285 nan 8.380 nan 0.000 0.509 515 P HA -0.021 nan 4.420 nan 0.000 0.263 515 P C 0.389 177.688 177.300 -0.002 0.000 1.175 515 P CA 0.219 63.317 63.100 -0.004 0.000 0.761 515 P CB 0.377 32.073 31.700 -0.006 0.000 0.794 516 M N -0.432 119.166 119.600 -0.002 0.000 2.762 516 M HA -0.249 4.232 4.480 0.002 0.000 0.190 516 M C 0.224 176.524 176.300 0.001 0.000 0.586 516 M CA 1.364 56.663 55.300 -0.001 0.000 0.620 516 M CB -2.189 30.411 32.600 -0.001 0.000 2.269 516 M HN 0.508 nan 8.290 nan 0.000 0.563 517 D N -0.442 119.961 120.400 0.003 0.000 2.900 517 D HA 0.241 4.882 4.640 0.002 0.000 0.175 517 D C 0.006 176.313 176.300 0.012 0.000 1.476 517 D CA 1.576 55.581 54.000 0.008 0.000 1.488 517 D CB 0.723 41.529 40.800 0.010 0.000 1.426 517 D HN 0.589 nan 8.370 nan 0.000 0.295 518 C N 0.953 120.263 119.300 0.016 0.000 3.086 518 C HA 0.799 5.260 4.460 0.002 0.000 0.311 518 C C 0.026 175.030 174.990 0.024 0.000 1.260 518 C CA -1.270 57.764 59.018 0.027 0.000 1.426 518 C CB 0.392 28.158 27.740 0.043 0.000 1.826 518 C HN 0.343 nan 8.230 nan 0.000 0.474 519 L N 1.816 123.060 121.223 0.034 0.000 2.488 519 L HA 0.797 5.138 4.340 0.002 0.000 0.249 519 L C 0.686 177.581 176.870 0.041 0.000 1.151 519 L CA -0.059 54.788 54.840 0.010 0.000 0.806 519 L CB 1.135 43.196 42.059 0.003 0.000 1.261 519 L HN 1.090 nan 8.230 nan 0.000 0.484 520 A N 0.052 122.855 122.820 -0.028 0.000 2.515 520 A HA 0.723 5.044 4.320 0.002 0.000 0.298 520 A C -1.938 175.582 177.584 -0.106 0.000 1.059 520 A CA -0.347 51.712 52.037 0.038 0.000 0.698 520 A CB 1.259 20.273 19.000 0.023 0.000 1.289 520 A HN 0.480 nan 8.150 nan 0.000 0.404 521 Y N -0.043 120.346 120.300 0.148 0.000 2.462 521 Y HA 0.693 5.244 4.550 0.001 0.000 0.346 521 Y C 0.256 176.243 175.900 0.145 0.000 0.976 521 Y CA -0.448 57.752 58.100 0.166 0.000 1.044 521 Y CB 2.260 40.867 38.460 0.245 0.000 1.230 521 Y HN 0.795 nan 8.280 nan 0.000 0.455 522 R N 2.606 123.260 120.500 0.256 0.000 2.338 522 R HA 0.566 4.907 4.340 0.002 0.000 0.317 522 R C -2.250 174.222 176.300 0.288 0.000 0.968 522 R CA -0.442 55.778 56.100 0.199 0.000 0.849 522 R CB 0.505 30.874 30.300 0.115 0.000 1.128 522 R HN 0.533 nan 8.270 nan 0.000 0.448 523 F N 4.423 124.422 119.950 0.082 0.000 2.716 523 F HA 0.418 4.945 4.527 0.001 0.000 0.354 523 F C -1.310 174.544 175.800 0.090 0.000 1.168 523 F CA -1.090 56.935 58.000 0.042 0.000 1.045 523 F CB 1.162 40.145 39.000 -0.030 0.000 1.311 523 F HN 0.567 nan 8.300 nan 0.000 0.477 524 D N 6.125 126.370 120.400 -0.257 0.000 2.193 524 D HA 0.520 5.161 4.640 0.002 0.000 0.249 524 D C -0.232 175.773 176.300 -0.491 0.000 1.034 524 D CA 0.096 53.957 54.000 -0.232 0.000 0.902 524 D CB 2.390 43.125 40.800 -0.107 0.000 1.182 524 D HN 0.398 nan 8.370 nan 0.000 0.436 525 I N 0.729 121.107 120.570 -0.319 0.000 2.509 525 I HA 0.274 4.445 4.170 0.002 0.000 0.293 525 I C -0.579 175.452 176.117 -0.145 0.000 1.020 525 I CA -1.029 60.077 61.300 -0.323 0.000 1.088 525 I CB 2.247 40.079 38.000 -0.280 0.000 1.267 525 I HN -0.094 nan 8.210 nan 0.000 0.430 526 V N 6.672 126.523 119.914 -0.104 0.000 2.357 526 V HA 0.458 4.579 4.120 0.002 0.000 0.284 526 V C 0.103 176.198 176.094 0.002 0.000 1.018 526 V CA -0.512 61.762 62.300 -0.043 0.000 0.841 526 V CB 1.380 33.176 31.823 -0.045 0.000 0.991 526 V HN 0.486 nan 8.190 nan 0.000 0.437 527 L N 3.790 125.027 121.223 0.024 0.000 2.358 527 L HA 0.613 4.954 4.340 0.002 0.000 0.268 527 L C 0.721 177.639 176.870 0.080 0.000 1.032 527 L CA -1.044 53.832 54.840 0.060 0.000 0.805 527 L CB 1.076 43.174 42.059 0.065 0.000 1.253 527 L HN 0.537 nan 8.230 nan 0.000 0.452 528 R N 0.421 120.986 120.500 0.109 0.000 2.583 528 R HA 0.060 4.401 4.340 0.002 0.000 0.274 528 R C 0.295 176.727 176.300 0.221 0.000 0.998 528 R CA 0.041 56.230 56.100 0.150 0.000 1.081 528 R CB -0.041 30.374 30.300 0.192 0.000 0.940 528 R HN 0.806 nan 8.270 nan 0.000 0.413 529 G N 1.852 110.720 108.800 0.114 0.000 2.380 529 G HA2 -0.016 3.945 3.960 0.002 0.000 0.242 529 G HA3 -0.016 3.945 3.960 0.002 0.000 0.242 529 G C -0.568 174.512 174.900 0.299 0.000 1.298 529 G CA -0.313 44.871 45.100 0.141 0.000 0.878 529 G HN 0.564 nan 8.290 nan 0.000 0.542 530 Q N 1.036 121.006 119.800 0.284 0.000 2.316 530 Q HA 0.592 4.933 4.340 0.002 0.000 0.264 530 Q C 0.064 175.957 176.000 -0.179 0.000 0.987 530 Q CA -0.943 54.770 55.803 -0.151 0.000 0.852 530 Q CB 1.210 29.862 28.738 -0.144 0.000 1.287 530 Q HN 0.784 nan 8.270 nan 0.000 0.448 531 R N -0.044 120.267 120.500 -0.316 0.000 2.799 531 R HA 0.739 5.080 4.340 0.002 0.000 0.270 531 R C -1.237 174.878 176.300 -0.309 0.000 1.010 531 R CA -0.837 55.074 56.100 -0.315 0.000 0.916 531 R CB 0.727 30.880 30.300 -0.246 0.000 1.228 531 R HN 0.420 nan 8.270 nan 0.000 0.469 532 K N 0.474 120.718 120.400 -0.260 0.000 2.168 532 K HA 0.289 4.610 4.320 0.002 0.000 0.258 532 K C 0.309 176.753 176.600 -0.260 0.000 1.010 532 K CA 0.017 56.174 56.287 -0.217 0.000 0.929 532 K CB 0.222 32.625 32.500 -0.161 0.000 0.998 532 K HN 0.788 nan 8.250 nan 0.000 0.479 533 T N -0.421 114.008 114.554 -0.209 0.000 2.898 533 T HA 0.481 4.832 4.350 0.002 0.000 0.301 533 T C 0.016 174.610 174.700 -0.177 0.000 1.049 533 T CA 0.166 62.138 62.100 -0.213 0.000 1.095 533 T CB 0.134 68.935 68.868 -0.113 0.000 0.976 533 T HN 1.116 nan 8.240 nan 0.000 0.539 534 H N -0.934 118.095 119.070 -0.068 0.000 3.038 534 H HA 0.455 5.012 4.556 0.001 0.000 0.362 534 H C -0.484 174.826 175.328 -0.030 0.000 1.167 534 H CA -2.582 53.363 56.048 -0.171 0.000 1.197 534 H CB -0.285 29.386 29.762 -0.151 0.000 1.840 534 H HN 0.579 nan 8.280 nan 0.000 0.540 535 F N -0.678 119.363 119.950 0.151 0.000 3.079 535 F HA -0.259 4.269 4.527 0.001 0.000 0.274 535 F C 0.548 176.393 175.800 0.076 0.000 0.940 535 F CA 1.223 59.268 58.000 0.075 0.000 0.932 535 F CB -1.650 37.363 39.000 0.021 0.000 0.891 535 F HN 0.724 nan 8.300 nan 0.000 0.722 536 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 56.470 56.400 0.116 0.000 0.976 536 E CB 0.000 29.740 29.700 0.067 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440