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 3pcd_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 TIKPGPHPWR 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 31.698 31.700 -0.003 0.000 0.726 302 A N -0.346 122.473 122.820 -0.002 0.000 2.425 302 A HA 0.594 4.915 4.320 0.002 0.000 0.242 302 A C 0.372 177.961 177.584 0.008 0.000 1.077 302 A CA 0.866 52.905 52.037 0.003 0.000 0.781 302 A CB -0.308 18.693 19.000 0.001 0.000 1.020 302 A HN 0.998 nan 8.150 nan 0.000 0.494 303 Q N 0.421 120.229 119.800 0.013 0.000 2.394 303 Q HA 0.526 4.867 4.340 0.002 0.000 0.273 303 Q C -0.855 175.158 176.000 0.021 0.000 1.089 303 Q CA -0.228 55.582 55.803 0.012 0.000 0.812 303 Q CB 1.224 29.964 28.738 0.004 0.000 1.353 303 Q HN 0.892 nan 8.270 nan 0.000 0.438 304 D N 0.676 121.088 120.400 0.019 0.000 2.517 304 D HA 0.179 4.820 4.640 0.002 0.000 0.220 304 D C 0.267 176.569 176.300 0.004 0.000 1.158 304 D CA 0.211 54.226 54.000 0.025 0.000 0.992 304 D CB 0.120 40.935 40.800 0.025 0.000 1.058 304 D HN 0.618 nan 8.370 nan 0.000 0.516 305 N N 0.465 119.163 118.700 -0.003 0.000 2.159 305 N HA 0.120 4.861 4.740 0.002 0.000 0.217 305 N C -0.709 174.752 175.510 -0.082 0.000 1.223 305 N CA -0.498 52.529 53.050 -0.039 0.000 0.896 305 N CB 0.831 39.297 38.487 -0.034 0.000 1.064 305 N HN 0.005 nan 8.380 nan 0.000 0.518 306 S N -0.146 115.504 115.700 -0.083 0.000 2.634 306 S HA 0.641 5.112 4.470 0.002 0.000 0.296 306 S C -0.952 173.507 174.600 -0.235 0.000 1.104 306 S CA -0.827 57.236 58.200 -0.229 0.000 0.920 306 S CB 1.962 64.967 63.200 -0.325 0.000 1.111 306 S HN 0.070 nan 8.310 nan 0.000 0.493 307 R N 0.695 120.945 120.500 -0.418 0.000 2.744 307 R HA 0.541 4.882 4.340 0.002 0.000 0.279 307 R C -1.784 174.229 176.300 -0.479 0.000 0.977 307 R CA -0.468 55.479 56.100 -0.255 0.000 0.906 307 R CB 1.211 31.420 30.300 -0.152 0.000 1.197 307 R HN 0.529 nan 8.270 nan 0.000 0.463 308 F N 0.531 120.498 119.950 0.029 0.000 2.482 308 F HA 0.308 4.836 4.527 0.001 0.000 0.331 308 F C 0.629 176.455 175.800 0.044 0.000 1.115 308 F CA -1.060 56.969 58.000 0.048 0.000 0.955 308 F CB 1.557 40.582 39.000 0.041 0.000 1.136 308 F HN 0.028 nan 8.300 nan 0.000 0.452 309 V N 4.941 124.955 119.914 0.167 0.000 2.644 309 V HA -0.120 4.001 4.120 0.002 0.000 0.305 309 V C 0.692 176.846 176.094 0.101 0.000 1.053 309 V CA -0.173 62.181 62.300 0.090 0.000 1.186 309 V CB -0.442 31.382 31.823 0.003 0.000 0.895 309 V HN 0.347 nan 8.190 nan 0.000 0.490 310 I N 5.132 125.748 120.570 0.077 0.000 2.775 310 I HA 0.060 4.231 4.170 0.002 0.000 0.290 310 I C 1.096 177.258 176.117 0.076 0.000 1.203 310 I CA 0.431 61.777 61.300 0.076 0.000 1.433 310 I CB -0.370 37.667 38.000 0.062 0.000 1.354 310 I HN 0.647 nan 8.210 nan 0.000 0.579 311 R N 3.329 123.887 120.500 0.097 0.000 2.594 311 R HA 0.058 4.399 4.340 0.002 0.000 0.272 311 R C -0.117 176.271 176.300 0.147 0.000 1.074 311 R CA -0.426 55.760 56.100 0.144 0.000 1.105 311 R CB 0.402 30.802 30.300 0.167 0.000 1.008 311 R HN 0.466 nan 8.270 nan 0.000 0.472 312 D N 2.020 122.528 120.400 0.180 0.000 2.428 312 D HA 0.070 4.711 4.640 0.002 0.000 0.221 312 D C 0.347 176.811 176.300 0.273 0.000 1.123 312 D CA -0.180 53.915 54.000 0.157 0.000 0.869 312 D CB 0.648 41.490 40.800 0.069 0.000 1.032 312 D HN 0.343 nan 8.370 nan 0.000 0.506 313 R N 2.479 123.108 120.500 0.215 0.000 2.323 313 R HA 0.105 4.446 4.340 0.002 0.000 0.198 313 R C 0.817 177.227 176.300 0.182 0.000 0.988 313 R CA 0.235 56.462 56.100 0.211 0.000 1.041 313 R CB 0.289 30.672 30.300 0.138 0.000 0.926 313 R HN 0.365 nan 8.270 nan 0.000 0.476 314 N N -0.676 118.132 118.700 0.180 0.000 2.254 314 N HA -0.078 4.662 4.740 0.002 0.000 0.190 314 N C 0.784 176.408 175.510 0.189 0.000 1.107 314 N CA 0.236 53.376 53.050 0.150 0.000 0.869 314 N CB 0.313 38.870 38.487 0.117 0.000 0.983 314 N HN 0.384 nan 8.380 nan 0.000 0.487 315 W N 2.004 123.297 121.300 -0.012 0.000 2.526 315 W HA 0.031 4.691 4.660 -0.001 0.000 0.294 315 W C 0.457 176.910 176.519 -0.111 0.000 1.181 315 W CA 0.748 58.036 57.345 -0.094 0.000 1.373 315 W CB -0.201 29.160 29.460 -0.164 0.000 1.112 315 W HN -0.027 nan 8.180 nan 0.000 0.545 316 H N 1.614 120.768 119.070 0.140 0.000 2.757 316 H HA 0.091 4.648 4.556 0.002 0.000 0.370 316 H C -1.723 173.606 175.328 0.002 0.000 1.172 316 H CA -0.806 55.267 56.048 0.041 0.000 1.426 316 H CB -0.113 29.710 29.762 0.102 0.000 1.438 316 H HN -0.099 nan 8.280 nan 0.000 0.612 317 P HA 0.024 nan 4.420 nan 0.000 0.270 317 P C 0.096 177.455 177.300 0.098 0.000 1.223 317 P CA -0.269 62.877 63.100 0.076 0.000 0.785 317 P CB 1.130 32.875 31.700 0.076 0.000 0.923 318 K N 0.714 121.158 120.400 0.074 0.000 2.098 318 K HA 0.393 4.714 4.320 0.002 0.000 0.244 318 K C 1.423 178.064 176.600 0.067 0.000 1.014 318 K CA -0.547 55.782 56.287 0.069 0.000 0.917 318 K CB 0.622 33.154 32.500 0.054 0.000 1.072 318 K HN 0.410 nan 8.250 nan 0.000 0.477 319 A N 1.027 123.879 122.820 0.053 0.000 1.855 319 A HA -0.086 4.235 4.320 0.002 0.000 0.215 319 A C 0.770 178.374 177.584 0.034 0.000 1.191 319 A CA 1.042 53.104 52.037 0.042 0.000 0.613 319 A CB -0.229 18.787 19.000 0.027 0.000 0.829 319 A HN 0.438 nan 8.150 nan 0.000 0.442 320 L N 1.686 122.925 121.223 0.028 0.000 2.260 320 L HA 0.485 4.826 4.340 0.002 0.000 0.289 320 L C -0.165 176.727 176.870 0.036 0.000 1.057 320 L CA 0.746 55.597 54.840 0.018 0.000 0.811 320 L CB 1.068 43.132 42.059 0.009 0.000 1.184 320 L HN 0.238 nan 8.230 nan 0.000 0.429 321 T N 3.001 117.585 114.554 0.050 0.000 3.418 321 T HA 0.363 4.714 4.350 0.002 0.000 0.315 321 T C -1.848 172.903 174.700 0.086 0.000 1.447 321 T CA -1.250 60.898 62.100 0.080 0.000 1.641 321 T CB 0.627 69.572 68.868 0.127 0.000 0.904 321 T HN 0.457 nan 8.240 nan 0.000 0.640 322 P HA -0.207 nan 4.420 nan 0.000 0.219 322 P C 0.883 178.211 177.300 0.047 0.000 1.151 322 P CA 1.368 64.485 63.100 0.029 0.000 0.850 322 P CB 0.195 31.902 31.700 0.012 0.000 0.784 323 D N -2.226 118.217 120.400 0.071 0.000 2.219 323 D HA -0.135 4.505 4.640 0.002 0.000 0.205 323 D C 0.701 177.094 176.300 0.155 0.000 0.970 323 D CA 0.804 54.848 54.000 0.074 0.000 0.851 323 D CB -0.633 40.201 40.800 0.057 0.000 0.943 323 D HN 0.240 nan 8.370 nan 0.000 0.488 324 Y N 2.507 122.834 120.300 0.045 0.000 2.691 324 Y HA 0.170 4.721 4.550 0.002 0.000 0.338 324 Y C 1.070 177.007 175.900 0.062 0.000 1.148 324 Y CA -1.085 57.080 58.100 0.108 0.000 1.430 324 Y CB -0.370 38.172 38.460 0.138 0.000 1.303 324 Y HN -0.236 nan 8.280 nan 0.000 0.499 325 K N 1.372 121.833 120.400 0.101 0.000 2.089 325 K HA -0.195 4.125 4.320 0.002 0.000 0.210 325 K C 1.591 178.096 176.600 -0.157 0.000 1.048 325 K CA 2.307 58.567 56.287 -0.046 0.000 0.926 325 K CB -0.089 32.380 32.500 -0.052 0.000 0.714 325 K HN 0.521 nan 8.250 nan 0.000 0.448 326 T N 0.848 115.239 114.554 -0.272 0.000 2.881 326 T HA -0.143 4.208 4.350 0.002 0.000 0.270 326 T C 2.035 176.511 174.700 -0.372 0.000 1.068 326 T CA 1.552 63.467 62.100 -0.310 0.000 1.131 326 T CB -0.310 68.413 68.868 -0.242 0.000 0.871 326 T HN 0.411 nan 8.240 nan 0.000 0.479 327 S N 1.279 116.657 115.700 -0.536 0.000 2.474 327 S HA -0.018 4.453 4.470 0.002 0.000 0.235 327 S C 1.967 176.478 174.600 -0.149 0.000 0.997 327 S CA 0.359 58.373 58.200 -0.309 0.000 0.949 327 S CB -0.844 62.207 63.200 -0.248 0.000 0.766 327 S HN 0.529 nan 8.310 nan 0.000 0.517 328 I N 1.917 122.410 120.570 -0.128 0.000 2.127 328 I HA -0.173 3.998 4.170 0.002 0.000 0.241 328 I C 2.827 178.910 176.117 -0.058 0.000 1.075 328 I CA 1.623 62.880 61.300 -0.072 0.000 1.334 328 I CB -0.501 37.464 38.000 -0.058 0.000 1.040 328 I HN 0.490 nan 8.210 nan 0.000 0.405 329 A N -0.025 122.757 122.820 -0.065 0.000 2.275 329 A HA 0.131 4.452 4.320 0.002 0.000 0.212 329 A C 1.725 179.282 177.584 -0.045 0.000 1.201 329 A CA 0.078 52.088 52.037 -0.046 0.000 0.843 329 A CB -0.208 18.768 19.000 -0.040 0.000 0.873 329 A HN 0.321 nan 8.150 nan 0.000 0.492 330 R N 0.568 121.032 120.500 -0.060 0.000 2.586 330 R HA 0.162 4.503 4.340 0.002 0.000 0.336 330 R C -0.530 175.749 176.300 -0.035 0.000 1.060 330 R CA 0.395 56.466 56.100 -0.049 0.000 1.079 330 R CB 0.387 30.650 30.300 -0.061 0.000 1.317 330 R HN 0.463 nan 8.270 nan 0.000 0.568 331 S N 0.307 115.990 115.700 -0.029 0.000 2.502 331 S HA 0.558 5.028 4.470 0.002 0.000 0.304 331 S C -2.623 171.973 174.600 -0.007 0.000 1.097 331 S CA -1.800 56.392 58.200 -0.013 0.000 1.045 331 S CB 2.145 65.337 63.200 -0.012 0.000 1.019 331 S HN -0.135 nan 8.310 nan 0.000 0.481 332 P HA 0.342 nan 4.420 nan 0.000 0.268 332 P C 0.432 177.734 177.300 0.003 0.000 1.205 332 P CA -0.599 62.501 63.100 0.001 0.000 0.771 332 P CB 0.536 32.239 31.700 0.005 0.000 0.858 333 R N 0.517 121.019 120.500 0.002 0.000 2.223 333 R HA 0.086 4.426 4.340 0.002 0.000 0.198 333 R C 0.618 176.922 176.300 0.006 0.000 0.984 333 R CA 0.575 56.677 56.100 0.003 0.000 1.018 333 R CB 0.103 30.403 30.300 0.001 0.000 0.945 333 R HN 0.599 nan 8.270 nan 0.000 0.479 334 Q N 0.429 120.233 119.800 0.007 0.000 2.260 334 Q HA 0.406 4.747 4.340 0.002 0.000 0.238 334 Q C -0.233 175.774 176.000 0.011 0.000 0.948 334 Q CA -0.285 55.523 55.803 0.009 0.000 0.895 334 Q CB 1.157 29.900 28.738 0.008 0.000 1.218 334 Q HN 0.042 nan 8.270 nan 0.000 0.470 335 A N 1.924 124.752 122.820 0.013 0.000 2.425 335 A HA 0.307 4.628 4.320 0.002 0.000 0.242 335 A C 0.147 177.741 177.584 0.016 0.000 1.077 335 A CA -0.397 51.650 52.037 0.016 0.000 0.781 335 A CB 0.101 19.111 19.000 0.017 0.000 1.020 335 A HN 0.670 nan 8.150 nan 0.000 0.494 336 L N 1.420 122.654 121.223 0.019 0.000 2.439 336 L HA 0.200 4.541 4.340 0.002 0.000 0.269 336 L C -0.197 176.685 176.870 0.019 0.000 1.179 336 L CA -0.426 54.425 54.840 0.018 0.000 0.828 336 L CB 0.685 42.757 42.059 0.021 0.000 1.106 336 L HN 0.404 nan 8.230 nan 0.000 0.467 337 V N 2.092 122.017 119.914 0.017 0.000 2.383 337 V HA 0.149 4.270 4.120 0.002 0.000 0.275 337 V C 0.328 176.434 176.094 0.021 0.000 1.036 337 V CA -0.313 61.998 62.300 0.018 0.000 0.889 337 V CB 1.337 33.170 31.823 0.016 0.000 0.985 337 V HN 0.778 nan 8.190 nan 0.000 0.459 338 S N 6.459 122.173 115.700 0.024 0.000 2.545 338 S HA 0.665 5.136 4.470 0.002 0.000 0.275 338 S C -0.140 174.476 174.600 0.027 0.000 1.299 338 S CA -0.344 57.872 58.200 0.027 0.000 1.048 338 S CB 0.565 63.783 63.200 0.030 0.000 0.938 338 S HN 0.691 nan 8.310 nan 0.000 0.496 339 I N 0.395 120.982 120.570 0.029 0.000 2.730 339 I HA 0.679 4.850 4.170 0.002 0.000 0.298 339 I C -2.532 173.606 176.117 0.035 0.000 1.089 339 I CA -2.619 58.699 61.300 0.029 0.000 1.041 339 I CB 1.475 39.489 38.000 0.025 0.000 1.235 339 I HN 0.350 nan 8.210 nan 0.000 0.423 340 P HA 0.188 nan 4.420 nan 0.000 0.270 340 P C -1.180 176.148 177.300 0.046 0.000 1.223 340 P CA -0.137 62.988 63.100 0.041 0.000 0.785 340 P CB 0.565 32.287 31.700 0.037 0.000 0.923 341 Q N 0.323 120.157 119.800 0.056 0.000 2.286 341 Q HA 0.431 4.772 4.340 0.002 0.000 0.257 341 Q C 0.285 176.320 176.000 0.058 0.000 0.941 341 Q CA -0.208 55.637 55.803 0.069 0.000 0.912 341 Q CB 0.989 29.791 28.738 0.105 0.000 1.192 341 Q HN 0.623 nan 8.270 nan 0.000 0.410 342 S N 1.088 116.821 115.700 0.055 0.000 2.732 342 S HA 0.380 4.851 4.470 0.002 0.000 0.293 342 S C 0.672 175.301 174.600 0.048 0.000 1.159 342 S CA -0.888 57.338 58.200 0.043 0.000 0.847 342 S CB 0.522 63.741 63.200 0.032 0.000 1.169 342 S HN 0.769 nan 8.310 nan 0.000 0.501 343 I N 1.349 121.942 120.570 0.038 0.000 2.300 343 I HA -0.209 3.962 4.170 0.002 0.000 0.252 343 I C 2.123 178.259 176.117 0.031 0.000 1.119 343 I CA 1.854 63.176 61.300 0.036 0.000 1.384 343 I CB -0.380 37.634 38.000 0.024 0.000 1.062 343 I HN 0.745 nan 8.210 nan 0.000 0.426 344 S N 0.286 116.001 115.700 0.024 0.000 2.383 344 S HA -0.202 4.269 4.470 0.002 0.000 0.229 344 S C 1.604 176.211 174.600 0.012 0.000 1.030 344 S CA 1.798 60.007 58.200 0.015 0.000 1.002 344 S CB -0.181 63.027 63.200 0.014 0.000 0.829 344 S HN 0.549 nan 8.310 nan 0.000 0.467 345 E N -0.183 120.031 120.200 0.022 0.000 2.431 345 E HA 0.067 4.418 4.350 0.002 0.000 0.200 345 E C 1.709 178.312 176.600 0.005 0.000 0.995 345 E CA 0.643 57.047 56.400 0.007 0.000 0.915 345 E CB 0.106 29.820 29.700 0.023 0.000 0.930 345 E HN 0.558 nan 8.360 nan 0.000 0.496 346 T N -1.747 112.852 114.554 0.076 0.000 3.163 346 T HA 0.138 4.489 4.350 0.002 0.000 0.252 346 T C 0.668 175.461 174.700 0.155 0.000 1.056 346 T CA 0.051 62.271 62.100 0.200 0.000 0.947 346 T CB -0.321 68.728 68.868 0.303 0.000 1.016 346 T HN 0.093 nan 8.240 nan 0.000 0.554 347 T N -2.310 112.270 114.554 0.043 0.000 2.907 347 T HA 0.840 5.191 4.350 0.002 0.000 0.290 347 T C -0.079 174.605 174.700 -0.027 0.000 1.066 347 T CA -0.482 61.632 62.100 0.023 0.000 1.012 347 T CB 1.961 70.842 68.868 0.021 0.000 1.184 347 T HN 0.563 nan 8.240 nan 0.000 0.522 348 G N 0.324 109.103 108.800 -0.035 0.000 2.441 348 G HA2 0.638 4.599 3.960 0.002 0.000 0.294 348 G HA3 0.638 4.599 3.960 0.002 0.000 0.294 348 G C -3.143 171.690 174.900 -0.110 0.000 1.393 348 G CA -1.025 44.039 45.100 -0.059 0.000 0.796 348 G HN 0.812 nan 8.290 nan 0.000 0.494 349 P HA 0.282 nan 4.420 nan 0.000 0.275 349 P C -1.122 175.860 177.300 -0.530 0.000 1.228 349 P CA -0.459 62.392 63.100 -0.416 0.000 0.786 349 P CB 1.323 32.621 31.700 -0.670 0.000 0.927 350 N N 1.756 120.162 118.700 -0.491 0.000 2.392 350 N HA 0.192 4.933 4.740 0.002 0.000 0.283 350 N C -0.776 174.463 175.510 -0.452 0.000 1.003 350 N CA -0.507 52.342 53.050 -0.334 0.000 0.892 350 N CB 0.392 38.786 38.487 -0.155 0.000 1.193 350 N HN 0.151 nan 8.380 nan 0.000 0.487 351 F N 1.358 121.318 119.950 0.016 0.000 2.668 351 F HA 0.253 4.781 4.527 0.001 0.000 0.297 351 F C 1.957 177.773 175.800 0.027 0.000 1.124 351 F CA -0.278 57.743 58.000 0.035 0.000 1.353 351 F CB 0.159 39.234 39.000 0.125 0.000 0.992 351 F HN 0.425 nan 8.300 nan 0.000 0.524 352 S N -0.942 114.745 115.700 -0.022 0.000 2.419 352 S HA -0.202 4.269 4.470 0.002 0.000 0.233 352 S C 1.255 175.664 174.600 -0.318 0.000 1.016 352 S CA 1.327 59.429 58.200 -0.164 0.000 0.974 352 S CB -0.485 62.531 63.200 -0.307 0.000 0.786 352 S HN 0.581 nan 8.310 nan 0.000 0.492 353 H N -0.510 118.625 119.070 0.108 0.000 2.529 353 H HA 0.349 4.906 4.556 0.002 0.000 0.277 353 H C -0.044 175.282 175.328 -0.003 0.000 1.004 353 H CA -0.575 55.506 56.048 0.055 0.000 1.167 353 H CB 0.150 29.925 29.762 0.022 0.000 1.445 353 H HN 0.147 nan 8.280 nan 0.000 0.554 354 L N 1.719 122.933 121.223 -0.015 0.000 2.455 354 L HA 0.206 4.547 4.340 0.002 0.000 0.272 354 L C 0.939 177.535 176.870 -0.455 0.000 1.174 354 L CA 0.034 54.705 54.840 -0.283 0.000 0.869 354 L CB 0.597 42.388 42.059 -0.448 0.000 1.130 354 L HN 0.192 nan 8.230 nan 0.000 0.474 355 G N 5.299 113.920 108.800 -0.300 0.000 2.621 355 G HA2 0.248 4.209 3.960 0.002 0.000 0.306 355 G HA3 0.248 4.209 3.960 0.002 0.000 0.306 355 G C -0.509 174.257 174.900 -0.222 0.000 0.893 355 G CA -0.398 44.600 45.100 -0.169 0.000 1.486 355 G HN 0.432 nan 8.290 nan 0.000 0.477 356 F N 1.694 121.668 119.950 0.039 0.000 2.412 356 F HA 0.426 4.954 4.527 0.002 0.000 0.348 356 F C 1.379 177.193 175.800 0.024 0.000 1.102 356 F CA -0.263 57.757 58.000 0.033 0.000 1.196 356 F CB 1.156 40.173 39.000 0.028 0.000 1.144 356 F HN 0.466 nan 8.300 nan 0.000 0.541 357 G N 0.977 109.902 108.800 0.208 0.000 2.636 357 G HA2 0.361 4.322 3.960 0.002 0.000 0.246 357 G HA3 0.361 4.322 3.960 0.002 0.000 0.246 357 G C 0.747 175.707 174.900 0.099 0.000 1.216 357 G CA -0.137 45.032 45.100 0.114 0.000 0.854 357 G HN 0.905 nan 8.290 nan 0.000 0.572 358 A N -0.097 122.702 122.820 -0.035 0.000 2.014 358 A HA 0.012 4.333 4.320 0.002 0.000 0.218 358 A C 1.560 179.079 177.584 -0.109 0.000 1.163 358 A CA 1.085 53.037 52.037 -0.141 0.000 0.652 358 A CB -0.226 18.574 19.000 -0.333 0.000 0.808 358 A HN 0.639 nan 8.150 nan 0.000 0.449 359 H N -0.477 118.704 119.070 0.185 0.000 2.505 359 H HA 0.124 4.681 4.556 0.001 0.000 0.286 359 H C 0.312 175.751 175.328 0.186 0.000 1.072 359 H CA -0.119 56.016 56.048 0.144 0.000 1.141 359 H CB 0.064 29.866 29.762 0.067 0.000 1.550 359 H HN 0.407 nan 8.280 nan 0.000 0.547 360 D N 0.323 120.941 120.400 0.364 0.000 2.182 360 D HA -0.153 4.488 4.640 0.002 0.000 0.201 360 D C 1.673 178.210 176.300 0.394 0.000 0.986 360 D CA 1.331 55.532 54.000 0.335 0.000 0.847 360 D CB -0.153 40.847 40.800 0.334 0.000 0.942 360 D HN 0.773 nan 8.370 nan 0.000 0.467 361 H N -2.308 116.898 119.070 0.227 0.000 2.529 361 H HA 0.271 4.828 4.556 0.001 0.000 0.277 361 H C -0.283 175.259 175.328 0.356 0.000 1.004 361 H CA -0.403 55.851 56.048 0.343 0.000 1.167 361 H CB 0.355 30.156 29.762 0.064 0.000 1.445 361 H HN -0.212 nan 8.280 nan 0.000 0.554 362 D N 1.189 121.490 120.400 -0.165 0.000 2.462 362 D HA 0.086 4.727 4.640 0.002 0.000 0.249 362 D C 0.449 176.756 176.300 0.011 0.000 1.117 362 D CA -0.603 53.313 54.000 -0.140 0.000 0.900 362 D CB 1.048 41.681 40.800 -0.278 0.000 1.039 362 D HN 0.188 nan 8.370 nan 0.000 0.516 363 L N 3.060 124.326 121.223 0.072 0.000 2.456 363 L HA -0.045 4.296 4.340 0.002 0.000 0.224 363 L C 1.960 178.909 176.870 0.133 0.000 1.148 363 L CA 0.626 55.509 54.840 0.071 0.000 0.825 363 L CB -0.305 41.809 42.059 0.091 0.000 0.937 363 L HN 0.434 nan 8.230 nan 0.000 0.450 364 L N -1.545 119.740 121.223 0.103 0.000 2.341 364 L HA -0.006 4.335 4.340 0.002 0.000 0.214 364 L C 1.852 178.740 176.870 0.029 0.000 1.115 364 L CA 1.453 56.349 54.840 0.094 0.000 0.820 364 L CB -0.225 41.864 42.059 0.051 0.000 0.944 364 L HN 0.209 nan 8.230 nan 0.000 0.452 365 L N -1.063 120.134 121.223 -0.042 0.000 2.717 365 L HA 0.133 4.474 4.340 0.002 0.000 0.239 365 L C 1.547 178.384 176.870 -0.055 0.000 1.086 365 L CA 0.143 54.903 54.840 -0.135 0.000 0.897 365 L CB -0.206 41.584 42.059 -0.449 0.000 1.214 365 L HN 0.292 nan 8.230 nan 0.000 0.508 366 N N 0.371 119.089 118.700 0.030 0.000 2.515 366 N HA -0.106 4.635 4.740 0.002 0.000 0.185 366 N C 0.274 175.852 175.510 0.114 0.000 1.109 366 N CA 0.471 53.579 53.050 0.097 0.000 0.903 366 N CB -0.027 38.538 38.487 0.130 0.000 0.969 366 N HN 0.175 nan 8.380 nan 0.000 0.450 372 L N 1.189 122.435 121.223 0.037 0.000 2.375 372 L HA 0.648 4.989 4.340 0.002 0.000 0.268 372 L C -1.818 175.088 176.870 0.060 0.000 1.058 372 L CA -2.089 52.779 54.840 0.048 0.000 0.803 372 L CB 0.962 43.037 42.059 0.026 0.000 1.212 372 L HN 0.296 nan 8.230 nan 0.000 0.451 373 P HA 0.275 nan 4.420 nan 0.000 0.274 373 P C -0.610 176.680 177.300 -0.017 0.000 1.237 373 P CA -0.169 62.969 63.100 0.063 0.000 0.793 373 P CB 0.537 32.301 31.700 0.108 0.000 0.977 374 I N 0.871 121.407 120.570 -0.057 0.000 2.396 374 I HA 0.623 4.793 4.170 0.002 0.000 0.292 374 I C 0.972 177.010 176.117 -0.131 0.000 0.999 374 I CA 0.411 61.668 61.300 -0.072 0.000 1.310 374 I CB 0.767 38.733 38.000 -0.057 0.000 1.404 374 I HN 0.589 nan 8.210 nan 0.000 0.496 375 G N 4.622 113.356 108.800 -0.110 0.000 2.361 375 G HA2 -0.021 3.940 3.960 0.002 0.000 0.331 375 G HA3 -0.021 3.940 3.960 0.002 0.000 0.331 375 G C -1.353 173.483 174.900 -0.107 0.000 1.324 375 G CA -0.999 44.016 45.100 -0.142 0.000 0.984 375 G HN 0.568 nan 8.290 nan 0.000 0.586 376 E N 0.780 120.911 120.200 -0.115 0.000 2.220 376 E HA 0.294 4.645 4.350 0.002 0.000 0.272 376 E C 0.432 177.003 176.600 -0.048 0.000 1.099 376 E CA -0.064 56.292 56.400 -0.074 0.000 0.907 376 E CB 0.673 30.325 29.700 -0.079 0.000 1.022 376 E HN 0.380 nan 8.360 nan 0.000 0.428 377 R N 3.457 123.949 120.500 -0.014 0.000 2.401 377 R HA 0.307 4.647 4.340 0.002 0.000 0.299 377 R C 0.213 176.549 176.300 0.060 0.000 1.064 377 R CA 0.148 56.259 56.100 0.018 0.000 1.000 377 R CB -0.035 30.278 30.300 0.021 0.000 0.973 377 R HN 0.538 nan 8.270 nan 0.000 0.438 378 I N -0.872 119.754 120.570 0.094 0.000 2.913 378 I HA 0.512 4.683 4.170 0.002 0.000 0.302 378 I C -0.828 175.402 176.117 0.189 0.000 1.246 378 I CA -1.241 60.159 61.300 0.167 0.000 1.010 378 I CB 1.959 40.110 38.000 0.251 0.000 1.259 378 I HN 0.380 nan 8.210 nan 0.000 0.434 379 I N 3.969 124.663 120.570 0.206 0.000 2.437 379 I HA 0.520 4.691 4.170 0.002 0.000 0.298 379 I C -0.691 175.603 176.117 0.296 0.000 0.984 379 I CA -1.113 60.318 61.300 0.217 0.000 1.214 379 I CB 2.047 40.135 38.000 0.147 0.000 1.365 379 I HN 0.312 nan 8.210 nan 0.000 0.469 380 V N 5.395 125.521 119.914 0.352 0.000 2.407 380 V HA 0.771 4.892 4.120 0.002 0.000 0.291 380 V C -0.097 176.216 176.094 0.365 0.000 1.018 380 V CA -0.307 62.248 62.300 0.425 0.000 0.842 380 V CB 1.214 33.354 31.823 0.528 0.000 0.996 380 V HN 0.865 nan 8.190 nan 0.000 0.426 381 A N 3.540 126.445 122.820 0.142 0.000 2.527 381 A HA 1.090 5.411 4.320 0.002 0.000 0.293 381 A C -0.037 177.330 177.584 -0.362 0.000 1.117 381 A CA -0.093 51.796 52.037 -0.247 0.000 0.723 381 A CB 2.261 21.195 19.000 -0.110 0.000 1.313 381 A HN 1.552 nan 8.150 nan 0.000 0.411 382 G N -0.434 107.948 108.800 -0.697 0.000 2.325 382 G HA2 0.517 4.478 3.960 0.002 0.000 0.295 382 G HA3 0.517 4.478 3.960 0.002 0.000 0.295 382 G C -1.558 173.218 174.900 -0.206 0.000 1.274 382 G CA -0.647 44.281 45.100 -0.288 0.000 0.857 382 G HN 0.787 nan 8.290 nan 0.000 0.499 383 R N -0.992 119.456 120.500 -0.086 0.000 2.807 383 R HA 0.709 5.050 4.340 0.002 0.000 0.276 383 R C -1.332 174.935 176.300 -0.055 0.000 0.979 383 R CA -0.635 55.340 56.100 -0.208 0.000 0.928 383 R CB 2.321 32.331 30.300 -0.484 0.000 1.191 383 R HN 0.407 nan 8.270 nan 0.000 0.471 384 V N 4.876 124.763 119.914 -0.044 0.000 2.357 384 V HA 0.397 4.517 4.120 0.002 0.000 0.284 384 V C -0.013 176.050 176.094 -0.050 0.000 1.018 384 V CA -0.553 61.738 62.300 -0.015 0.000 0.841 384 V CB 1.214 33.064 31.823 0.045 0.000 0.991 384 V HN 0.603 nan 8.190 nan 0.000 0.437 385 V N 1.461 121.346 119.914 -0.049 0.000 3.155 385 V HA 0.870 4.991 4.120 0.002 0.000 0.313 385 V C -0.685 175.411 176.094 0.004 0.000 1.162 385 V CA -0.820 61.463 62.300 -0.029 0.000 1.048 385 V CB 2.293 34.087 31.823 -0.049 0.000 1.092 385 V HN 0.762 nan 8.190 nan 0.000 0.447 386 D N -0.284 120.137 120.400 0.035 0.000 2.487 386 D HA 0.298 4.939 4.640 0.002 0.000 0.262 386 D C 0.796 177.096 176.300 -0.000 0.000 1.130 386 D CA -0.486 53.548 54.000 0.056 0.000 1.038 386 D CB 1.185 42.065 40.800 0.134 0.000 1.142 386 D HN 0.606 nan 8.370 nan 0.000 0.575 387 Q N -1.190 118.567 119.800 -0.072 0.000 2.248 387 Q HA -0.189 4.152 4.340 0.002 0.000 0.208 387 Q C 1.091 176.935 176.000 -0.260 0.000 0.984 387 Q CA 1.482 57.155 55.803 -0.218 0.000 0.875 387 Q CB -0.398 28.143 28.738 -0.329 0.000 0.910 387 Q HN 0.537 nan 8.270 nan 0.000 0.433 388 Y N -0.821 119.467 120.300 -0.021 0.000 2.529 388 Y HA 0.132 4.683 4.550 0.002 0.000 0.290 388 Y C 1.585 177.470 175.900 -0.025 0.000 1.177 388 Y CA 0.571 58.656 58.100 -0.025 0.000 1.305 388 Y CB 0.259 38.704 38.460 -0.026 0.000 1.047 388 Y HN 0.206 nan 8.280 nan 0.000 0.522 389 G N 0.492 109.337 108.800 0.075 0.000 2.143 389 G HA2 -0.311 3.650 3.960 0.002 0.000 0.249 389 G HA3 -0.311 3.650 3.960 0.002 0.000 0.249 389 G C 0.267 175.189 174.900 0.037 0.000 0.981 389 G CA 0.091 45.211 45.100 0.034 0.000 0.665 389 G HN 0.343 nan 8.290 nan 0.000 0.528 390 K N 1.049 121.489 120.400 0.066 0.000 2.205 390 K HA 0.499 4.820 4.320 0.002 0.000 0.279 390 K C -2.369 174.241 176.600 0.017 0.000 1.027 390 K CA -1.929 54.383 56.287 0.041 0.000 0.932 390 K CB 1.323 33.859 32.500 0.059 0.000 1.032 390 K HN 0.024 nan 8.250 nan 0.000 0.466 391 P HA 0.001 nan 4.420 nan 0.000 0.271 391 P C -0.909 176.390 177.300 -0.001 0.000 1.218 391 P CA -0.379 62.699 63.100 -0.038 0.000 0.780 391 P CB 0.698 32.363 31.700 -0.059 0.000 0.901 392 V N 4.915 124.830 119.914 0.002 0.000 2.240 392 V HA 0.240 4.361 4.120 0.002 0.000 0.265 392 V C -1.783 174.331 176.094 0.034 0.000 1.073 392 V CA -1.686 60.635 62.300 0.035 0.000 0.857 392 V CB 0.542 32.397 31.823 0.053 0.000 1.114 392 V HN 0.573 nan 8.190 nan 0.000 0.469 393 P HA 0.232 nan 4.420 nan 0.000 0.276 393 P C -0.081 177.248 177.300 0.049 0.000 1.244 393 P CA -0.246 62.876 63.100 0.037 0.000 0.801 393 P CB 0.471 32.190 31.700 0.032 0.000 1.006 394 N N -2.386 116.343 118.700 0.048 0.000 2.714 394 N HA -0.155 4.586 4.740 0.002 0.000 0.252 394 N C -0.271 175.297 175.510 0.096 0.000 1.014 394 N CA 0.826 53.911 53.050 0.058 0.000 0.735 394 N CB -1.566 36.945 38.487 0.041 0.000 0.924 394 N HN 0.468 nan 8.380 nan 0.000 0.540 395 T N 0.091 114.707 114.554 0.104 0.000 2.918 395 T HA 0.580 4.930 4.350 0.002 0.000 0.286 395 T C -0.652 174.143 174.700 0.158 0.000 1.026 395 T CA -0.746 61.444 62.100 0.150 0.000 1.031 395 T CB 1.130 70.067 68.868 0.115 0.000 1.046 395 T HN 0.202 nan 8.240 nan 0.000 0.479 396 L N 5.212 126.562 121.223 0.212 0.000 2.265 396 L HA 0.598 4.939 4.340 0.002 0.000 0.288 396 L C -0.970 175.953 176.870 0.089 0.000 1.058 396 L CA -0.060 54.857 54.840 0.127 0.000 0.809 396 L CB 0.606 42.658 42.059 -0.012 0.000 1.179 396 L HN 0.371 nan 8.230 nan 0.000 0.429 397 V N 5.069 125.035 119.914 0.085 0.000 2.417 397 V HA 0.526 4.647 4.120 0.002 0.000 0.291 397 V C -0.201 175.988 176.094 0.159 0.000 1.024 397 V CA -0.711 61.660 62.300 0.118 0.000 0.861 397 V CB 1.493 33.360 31.823 0.072 0.000 0.985 397 V HN 0.762 nan 8.190 nan 0.000 0.436 398 E N 4.542 124.791 120.200 0.083 0.000 2.256 398 E HA 0.813 5.164 4.350 0.002 0.000 0.267 398 E C -0.840 175.662 176.600 -0.164 0.000 0.892 398 E CA -0.821 55.599 56.400 0.034 0.000 0.775 398 E CB 2.465 32.216 29.700 0.086 0.000 1.207 398 E HN 0.763 nan 8.360 nan 0.000 0.420 399 M N 0.266 119.682 119.600 -0.306 0.000 2.575 399 M HA 0.772 5.253 4.480 0.002 0.000 0.284 399 M C -1.819 174.460 176.300 -0.036 0.000 1.253 399 M CA -0.700 54.277 55.300 -0.538 0.000 0.861 399 M CB 1.440 33.231 32.600 -1.348 0.000 1.733 399 M HN 0.589 nan 8.290 nan 0.000 0.462 400 W N 0.445 121.595 121.300 -0.251 0.000 3.167 400 W HA 0.842 5.504 4.660 0.002 0.000 0.324 400 W C -1.877 174.649 176.519 0.011 0.000 1.230 400 W CA -0.436 56.844 57.345 -0.108 0.000 1.184 400 W CB 0.898 30.323 29.460 -0.057 0.000 1.414 400 W HN 1.170 nan 8.180 nan 0.000 0.551 401 Q N 1.492 121.364 119.800 0.121 0.000 2.841 401 Q HA 0.754 5.095 4.340 0.002 0.000 0.309 401 Q C -1.286 174.491 176.000 -0.371 0.000 0.868 401 Q CA -1.211 54.535 55.803 -0.095 0.000 0.760 401 Q CB 1.325 29.986 28.738 -0.127 0.000 1.454 401 Q HN 0.934 nan 8.270 nan 0.000 0.449 402 A N 1.015 123.383 122.820 -0.755 0.000 2.259 402 A HA 0.568 4.889 4.320 0.002 0.000 0.278 402 A C -0.168 177.230 177.584 -0.311 0.000 1.107 402 A CA 0.020 51.565 52.037 -0.821 0.000 0.828 402 A CB -0.022 18.491 19.000 -0.812 0.000 1.111 402 A HN 0.805 nan 8.150 nan 0.000 0.498 403 N N -0.870 117.666 118.700 -0.272 0.000 2.418 403 N HA 0.395 5.136 4.740 0.002 0.000 0.283 403 N C 0.891 176.184 175.510 -0.362 0.000 1.267 403 N CA 0.192 52.995 53.050 -0.411 0.000 0.975 403 N CB 0.131 38.473 38.487 -0.243 0.000 1.167 403 N HN 0.614 nan 8.380 nan 0.000 0.581 404 A N -1.187 121.404 122.820 -0.381 0.000 2.024 404 A HA 0.015 4.335 4.320 0.002 0.000 0.220 404 A C 1.772 179.274 177.584 -0.135 0.000 1.164 404 A CA 1.774 53.655 52.037 -0.259 0.000 0.643 404 A CB -1.462 17.393 19.000 -0.241 0.000 0.806 404 A HN 0.827 nan 8.150 nan 0.000 0.451 405 G N -2.508 106.242 108.800 -0.082 0.000 3.088 405 G HA2 0.390 4.351 3.960 0.002 0.000 0.217 405 G HA3 0.390 4.351 3.960 0.002 0.000 0.217 405 G C 1.055 176.057 174.900 0.170 0.000 1.159 405 G CA 0.471 45.590 45.100 0.031 0.000 0.760 405 G HN 1.611 nan 8.290 nan 0.000 0.550 406 G N -0.391 108.464 108.800 0.091 0.000 2.141 406 G HA2 -0.242 3.719 3.960 0.002 0.000 0.242 406 G HA3 -0.242 3.719 3.960 0.002 0.000 0.242 406 G C 0.300 175.304 174.900 0.175 0.000 0.982 406 G CA 0.201 45.408 45.100 0.179 0.000 0.662 406 G HN 0.700 nan 8.290 nan 0.000 0.527 407 R N 0.074 120.624 120.500 0.084 0.000 2.294 407 R HA 0.662 5.003 4.340 0.002 0.000 0.319 407 R C -0.336 175.947 176.300 -0.029 0.000 0.984 407 R CA -0.806 55.357 56.100 0.106 0.000 0.861 407 R CB 0.151 30.493 30.300 0.071 0.000 1.104 407 R HN 0.149 nan 8.270 nan 0.000 0.451 408 Y N 2.367 122.668 120.300 0.001 0.000 2.301 408 Y HA 0.302 4.852 4.550 0.001 0.000 0.325 408 Y C 0.839 176.763 175.900 0.040 0.000 1.203 408 Y CA -0.210 57.900 58.100 0.016 0.000 1.255 408 Y CB 1.068 39.518 38.460 -0.015 0.000 1.232 408 Y HN 0.398 nan 8.280 nan 0.000 0.501 409 R N 3.952 124.541 120.500 0.148 0.000 2.870 409 R HA 0.156 4.497 4.340 0.002 0.000 0.254 409 R C -1.389 174.995 176.300 0.139 0.000 1.392 409 R CA 0.059 56.195 56.100 0.060 0.000 1.322 409 R CB -0.497 29.737 30.300 -0.110 0.000 1.205 409 R HN 0.709 nan 8.270 nan 0.000 0.597 410 H N 1.870 120.974 119.070 0.057 0.000 3.123 410 H HA 0.098 4.655 4.556 0.002 0.000 0.346 410 H C -0.250 175.097 175.328 0.031 0.000 1.138 410 H CA -0.605 55.462 56.048 0.033 0.000 1.273 410 H CB 1.469 31.248 29.762 0.029 0.000 1.926 410 H HN 0.314 nan 8.280 nan 0.000 0.524 411 K N 2.157 122.560 120.400 0.004 0.000 2.034 411 K HA -0.201 4.120 4.320 0.002 0.000 0.214 411 K C 1.364 178.095 176.600 0.219 0.000 1.051 411 K CA 2.215 58.551 56.287 0.080 0.000 0.931 411 K CB -0.018 32.458 32.500 -0.040 0.000 0.715 411 K HN 0.583 nan 8.250 nan 0.000 0.446 412 N N 0.648 119.604 118.700 0.426 0.000 2.348 412 N HA -0.140 4.601 4.740 0.002 0.000 0.185 412 N C 0.209 175.791 175.510 0.119 0.000 1.019 412 N CA 0.154 53.325 53.050 0.203 0.000 0.880 412 N CB -0.027 38.532 38.487 0.122 0.000 0.965 412 N HN 0.149 nan 8.380 nan 0.000 0.437 413 D N 0.913 121.401 120.400 0.146 0.000 2.374 413 D HA 0.048 4.689 4.640 0.002 0.000 0.240 413 D C -0.106 176.277 176.300 0.139 0.000 1.229 413 D CA -0.100 53.973 54.000 0.122 0.000 0.895 413 D CB 0.408 41.295 40.800 0.144 0.000 1.046 413 D HN -0.067 nan 8.370 nan 0.000 0.498 414 R N 3.517 124.099 120.500 0.136 0.000 2.696 414 R HA 0.078 4.419 4.340 0.002 0.000 0.355 414 R C -0.352 176.048 176.300 0.167 0.000 1.138 414 R CA -0.747 55.426 56.100 0.122 0.000 1.059 414 R CB -1.114 29.240 30.300 0.089 0.000 1.380 414 R HN 0.421 nan 8.270 nan 0.000 0.578 415 Y N 2.199 122.536 120.300 0.062 0.000 2.425 415 Y HA 0.001 4.552 4.550 0.002 0.000 0.331 415 Y C 1.653 177.590 175.900 0.062 0.000 1.157 415 Y CA -0.951 57.190 58.100 0.068 0.000 1.372 415 Y CB 0.888 39.404 38.460 0.093 0.000 1.253 415 Y HN 0.161 nan 8.280 nan 0.000 0.536 416 L N 3.924 124.940 121.223 -0.346 0.000 2.450 416 L HA 0.146 4.487 4.340 0.002 0.000 0.224 416 L C 0.561 177.170 176.870 -0.436 0.000 1.149 416 L CA 1.027 55.675 54.840 -0.320 0.000 0.816 416 L CB -1.038 40.938 42.059 -0.139 0.000 0.932 416 L HN 0.675 nan 8.230 nan 0.000 0.449 417 A N 2.464 124.810 122.820 -0.791 0.000 2.450 417 A HA 0.486 4.807 4.320 0.002 0.000 0.255 417 A C -2.085 175.379 177.584 -0.201 0.000 1.096 417 A CA -1.187 50.594 52.037 -0.428 0.000 0.778 417 A CB -0.440 18.338 19.000 -0.370 0.000 1.031 417 A HN 0.294 nan 8.150 nan 0.000 0.494 418 P HA 0.197 nan 4.420 nan 0.000 0.272 418 P C -0.322 176.958 177.300 -0.034 0.000 1.230 418 P CA -0.153 62.912 63.100 -0.059 0.000 0.788 418 P CB 0.648 32.323 31.700 -0.043 0.000 0.949 419 L N 1.167 122.384 121.223 -0.009 0.000 2.453 419 L HA 0.214 4.555 4.340 0.002 0.000 0.261 419 L C 0.989 177.866 176.870 0.013 0.000 1.179 419 L CA 0.050 54.894 54.840 0.007 0.000 0.813 419 L CB 0.154 42.225 42.059 0.020 0.000 1.110 419 L HN 0.398 nan 8.230 nan 0.000 0.466 420 D N 2.556 122.973 120.400 0.028 0.000 2.381 420 D HA 0.202 4.843 4.640 0.002 0.000 0.235 420 D C -1.658 174.704 176.300 0.104 0.000 1.068 420 D CA -2.137 51.894 54.000 0.051 0.000 0.832 420 D CB 1.846 42.666 40.800 0.034 0.000 1.101 420 D HN 0.163 nan 8.370 nan 0.000 0.515 421 P HA -0.158 nan 4.420 nan 0.000 0.217 421 P C 0.045 177.509 177.300 0.273 0.000 1.148 421 P CA 1.122 64.323 63.100 0.169 0.000 0.834 421 P CB 0.303 32.068 31.700 0.108 0.000 0.783 422 N N -2.012 116.831 118.700 0.238 0.000 2.251 422 N HA 0.170 4.911 4.740 0.002 0.000 0.217 422 N C -0.557 175.175 175.510 0.371 0.000 1.124 422 N CA -0.285 52.945 53.050 0.300 0.000 0.843 422 N CB -0.083 38.509 38.487 0.175 0.000 1.024 422 N HN 0.084 nan 8.380 nan 0.000 0.501 423 F N -0.477 119.503 119.950 0.050 0.000 2.539 423 F HA 0.581 5.109 4.527 0.002 0.000 0.318 423 F C 0.901 176.291 175.800 -0.683 0.000 1.135 423 F CA -0.955 56.944 58.000 -0.169 0.000 0.915 423 F CB 1.470 40.385 39.000 -0.141 0.000 1.176 423 F HN -0.079 nan 8.300 nan 0.000 0.440 424 G N 1.831 109.804 108.800 -1.379 0.000 2.662 424 G HA2 0.368 4.329 3.960 0.002 0.000 0.207 424 G HA3 0.368 4.329 3.960 0.002 0.000 0.207 424 G C 0.954 175.262 174.900 -0.987 0.000 1.154 424 G CA 0.262 44.553 45.100 -1.348 0.000 0.837 424 G HN 1.713 nan 8.290 nan 0.000 0.580 425 G N -1.185 106.860 108.800 -1.258 0.000 2.130 425 G HA2 -0.068 3.893 3.960 0.002 0.000 0.216 425 G HA3 -0.068 3.893 3.960 0.002 0.000 0.216 425 G C -0.197 174.549 174.900 -0.256 0.000 0.999 425 G CA 0.074 44.727 45.100 -0.744 0.000 0.686 425 G HN 0.969 nan 8.290 nan 0.000 0.515 426 V N -0.440 119.337 119.914 -0.228 0.000 2.680 426 V HA 0.977 5.098 4.120 0.002 0.000 0.309 426 V C 0.651 176.704 176.094 -0.068 0.000 1.052 426 V CA 0.099 62.352 62.300 -0.078 0.000 0.908 426 V CB 1.933 33.724 31.823 -0.053 0.000 1.001 426 V HN 1.172 nan 8.190 nan 0.000 0.431 427 G N 3.238 111.993 108.800 -0.076 0.000 2.684 427 G HA2 0.872 4.833 3.960 0.002 0.000 0.290 427 G HA3 0.872 4.833 3.960 0.002 0.000 0.290 427 G C -1.498 173.469 174.900 0.112 0.000 1.425 427 G CA -0.970 44.139 45.100 0.014 0.000 0.822 427 G HN 0.900 nan 8.290 nan 0.000 0.482 428 R N -1.917 118.832 120.500 0.416 0.000 2.629 428 R HA 0.752 5.093 4.340 0.002 0.000 0.266 428 R C -1.401 175.104 176.300 0.342 0.000 1.051 428 R CA -0.807 55.540 56.100 0.412 0.000 0.895 428 R CB 1.221 31.681 30.300 0.268 0.000 1.246 428 R HN 1.048 nan 8.270 nan 0.000 0.459 429 C N 2.361 121.728 119.300 0.111 0.000 3.082 429 C HA 0.710 5.171 4.460 0.002 0.000 0.324 429 C C -1.614 173.207 174.990 -0.283 0.000 1.210 429 C CA -0.767 58.092 59.018 -0.266 0.000 1.366 429 C CB 1.663 29.119 27.740 -0.474 0.000 1.756 429 C HN 0.928 nan 8.230 nan 0.000 0.485 430 L N 4.876 125.831 121.223 -0.446 0.000 2.296 430 L HA 0.648 4.989 4.340 0.002 0.000 0.286 430 L C 0.919 177.720 176.870 -0.116 0.000 1.023 430 L CA 0.535 55.230 54.840 -0.242 0.000 0.812 430 L CB 1.843 43.710 42.059 -0.319 0.000 1.223 430 L HN 0.963 nan 8.230 nan 0.000 0.421 431 T N 0.479 115.030 114.554 -0.004 0.000 2.932 431 T HA 0.243 4.594 4.350 0.002 0.000 0.312 431 T C 0.190 174.907 174.700 0.029 0.000 1.071 431 T CA -0.471 61.659 62.100 0.050 0.000 1.128 431 T CB 0.326 69.247 68.868 0.089 0.000 0.984 431 T HN 0.706 nan 8.240 nan 0.000 0.549 432 D N 1.674 122.106 120.400 0.054 0.000 2.356 432 D HA 0.154 4.795 4.640 0.002 0.000 0.258 432 D C 1.417 177.755 176.300 0.063 0.000 1.279 432 D CA -0.575 53.457 54.000 0.052 0.000 1.016 432 D CB -0.252 40.588 40.800 0.067 0.000 1.107 432 D HN 0.389 nan 8.370 nan 0.000 0.544 433 S N -1.380 114.358 115.700 0.063 0.000 2.400 433 S HA -0.135 4.336 4.470 0.002 0.000 0.232 433 S C 0.998 175.636 174.600 0.064 0.000 1.025 433 S CA 1.082 59.316 58.200 0.056 0.000 0.993 433 S CB -0.312 62.918 63.200 0.050 0.000 0.808 433 S HN 0.469 nan 8.310 nan 0.000 0.478 434 D N -0.259 120.207 120.400 0.110 0.000 2.340 434 D HA 0.220 4.861 4.640 0.002 0.000 0.217 434 D C 1.206 177.453 176.300 -0.088 0.000 1.081 434 D CA 0.466 54.528 54.000 0.103 0.000 0.842 434 D CB 0.423 41.415 40.800 0.320 0.000 0.934 434 D HN 0.477 nan 8.370 nan 0.000 0.511 435 G N 0.975 109.746 108.800 -0.048 0.000 2.148 435 G HA2 -0.301 3.660 3.960 0.002 0.000 0.254 435 G HA3 -0.301 3.660 3.960 0.002 0.000 0.254 435 G C -0.059 174.745 174.900 -0.160 0.000 0.981 435 G CA -0.021 45.012 45.100 -0.112 0.000 0.670 435 G HN 0.299 nan 8.290 nan 0.000 0.528 436 Y N -0.088 120.235 120.300 0.037 0.000 2.320 436 Y HA 0.614 5.164 4.550 0.001 0.000 0.324 436 Y C 0.636 176.561 175.900 0.042 0.000 1.190 436 Y CA -0.348 57.754 58.100 0.003 0.000 1.215 436 Y CB 0.855 39.282 38.460 -0.054 0.000 1.221 436 Y HN 0.440 nan 8.280 nan 0.000 0.486 437 Y N -0.988 119.388 120.300 0.127 0.000 2.609 437 Y HA 0.839 5.390 4.550 0.001 0.000 0.342 437 Y C -0.959 174.922 175.900 -0.032 0.000 1.058 437 Y CA -1.466 56.617 58.100 -0.029 0.000 1.055 437 Y CB 1.833 40.263 38.460 -0.049 0.000 1.292 437 Y HN 0.495 nan 8.280 nan 0.000 0.476 438 S N 1.218 116.865 115.700 -0.089 0.000 2.542 438 S HA 0.775 5.246 4.470 0.002 0.000 0.276 438 S C -2.048 172.438 174.600 -0.190 0.000 1.148 438 S CA -0.714 57.439 58.200 -0.079 0.000 0.886 438 S CB 0.915 64.100 63.200 -0.026 0.000 1.109 438 S HN 0.643 nan 8.310 nan 0.000 0.458 439 F N 1.089 121.241 119.950 0.338 0.000 2.588 439 F HA 0.709 5.237 4.527 0.001 0.000 0.314 439 F C 0.336 176.244 175.800 0.178 0.000 1.069 439 F CA -0.755 57.403 58.000 0.263 0.000 0.931 439 F CB 2.134 41.282 39.000 0.247 0.000 1.260 439 F HN 0.738 nan 8.300 nan 0.000 0.465 440 R N 1.227 121.911 120.500 0.307 0.000 2.494 440 R HA 0.734 5.075 4.340 0.002 0.000 0.305 440 R C -0.980 175.433 176.300 0.189 0.000 0.959 440 R CA 0.001 56.214 56.100 0.189 0.000 0.864 440 R CB 1.957 32.309 30.300 0.087 0.000 1.159 440 R HN 0.911 nan 8.270 nan 0.000 0.446 441 T N 2.745 117.406 114.554 0.178 0.000 2.647 441 T HA 0.452 4.803 4.350 0.002 0.000 0.302 441 T C -1.576 173.178 174.700 0.092 0.000 1.389 441 T CA -0.542 61.665 62.100 0.179 0.000 1.037 441 T CB 0.644 69.629 68.868 0.196 0.000 1.755 441 T HN 0.514 nan 8.240 nan 0.000 0.467 442 I N 0.118 120.691 120.570 0.005 0.000 2.603 442 I HA 0.711 4.882 4.170 0.002 0.000 0.300 442 I C -0.300 175.698 176.117 -0.199 0.000 1.017 442 I CA -0.926 60.282 61.300 -0.153 0.000 1.098 442 I CB 1.435 39.255 38.000 -0.300 0.000 1.279 442 I HN 0.617 nan 8.210 nan 0.000 0.437 443 K N 5.859 126.121 120.400 -0.229 0.000 2.379 443 K HA 0.398 4.719 4.320 0.002 0.000 0.284 443 K C -2.316 174.058 176.600 -0.377 0.000 1.044 443 K CA -1.510 54.551 56.287 -0.376 0.000 0.974 443 K CB 0.538 32.739 32.500 -0.499 0.000 0.962 443 K HN 0.544 nan 8.250 nan 0.000 0.474 444 P HA 0.106 nan 4.420 nan 0.000 0.274 444 P C -0.352 176.800 177.300 -0.246 0.000 1.231 444 P CA -0.373 62.544 63.100 -0.304 0.000 0.790 444 P CB 1.059 32.590 31.700 -0.280 0.000 0.951 445 G N 1.499 110.210 108.800 -0.149 0.000 2.462 445 G HA2 0.573 4.534 3.960 0.002 0.000 0.319 445 G HA3 0.573 4.534 3.960 0.002 0.000 0.319 445 G C -2.703 172.245 174.900 0.079 0.000 1.171 445 G CA -1.650 43.426 45.100 -0.040 0.000 0.920 445 G HN 0.304 nan 8.290 nan 0.000 0.499 446 P HA 0.278 nan 4.420 nan 0.000 0.272 446 P C -0.861 176.683 177.300 0.407 0.000 1.240 446 P CA -0.040 63.221 63.100 0.269 0.000 0.791 446 P CB 0.658 32.503 31.700 0.241 0.000 0.978 447 H N -1.734 117.510 119.070 0.290 0.000 2.974 447 H HA 0.593 5.150 4.556 0.002 0.000 0.366 447 H C -3.037 172.186 175.328 -0.175 0.000 1.155 447 H CA -2.451 53.611 56.048 0.023 0.000 1.186 447 H CB 1.307 31.050 29.762 -0.032 0.000 1.799 447 H HN 0.145 nan 8.280 nan 0.000 0.541 448 P HA 0.115 nan 4.420 nan 0.000 0.274 448 P C -0.906 176.185 177.300 -0.349 0.000 1.231 448 P CA -0.144 62.296 63.100 -1.101 0.000 0.790 448 P CB 1.072 31.820 31.700 -1.586 0.000 0.951 449 W N 1.083 122.059 121.300 -0.540 0.000 3.296 449 W HA 0.381 5.042 4.660 0.001 0.000 0.314 449 W C -1.134 175.264 176.519 -0.202 0.000 1.238 449 W CA -1.187 55.997 57.345 -0.268 0.000 1.193 449 W CB 0.420 29.760 29.460 -0.201 0.000 1.383 449 W HN 0.238 nan 8.180 nan 0.000 0.545 450 R N 3.107 123.508 120.500 -0.165 0.000 2.609 450 R HA 0.070 4.411 4.340 0.002 0.000 0.271 450 R C -0.080 175.944 176.300 -0.459 0.000 1.403 450 R CA 0.329 56.263 56.100 -0.276 0.000 1.138 450 R CB -0.024 30.207 30.300 -0.115 0.000 1.142 450 R HN 0.526 nan 8.270 nan 0.000 0.559 451 N N 0.816 119.073 118.700 -0.738 0.000 3.153 451 N HA 0.143 4.884 4.740 0.002 0.000 0.177 451 N C 0.506 175.762 175.510 -0.423 0.000 1.389 451 N CA 0.325 52.934 53.050 -0.735 0.000 1.117 451 N CB 0.214 37.854 38.487 -1.410 0.000 1.201 451 N HN 0.356 nan 8.380 nan 0.000 0.503 452 G N -0.297 108.264 108.800 -0.399 0.000 2.588 452 G HA2 0.321 4.282 3.960 0.002 0.000 0.281 452 G HA3 0.321 4.282 3.960 0.002 0.000 0.281 452 G C -1.790 172.977 174.900 -0.222 0.000 1.236 452 G CA -0.737 44.229 45.100 -0.223 0.000 0.969 452 G HN 0.324 nan 8.290 nan 0.000 0.504 453 P HA -0.035 nan 4.420 nan 0.000 0.222 453 P C 0.542 177.785 177.300 -0.096 0.000 1.147 453 P CA 1.095 64.132 63.100 -0.106 0.000 0.790 453 P CB 0.345 32.010 31.700 -0.059 0.000 0.780 454 N N -0.428 118.225 118.700 -0.078 0.000 2.628 454 N HA 0.068 4.809 4.740 0.002 0.000 0.299 454 N C -1.298 174.237 175.510 0.042 0.000 1.834 454 N CA -0.205 52.854 53.050 0.015 0.000 0.871 454 N CB -0.169 38.392 38.487 0.123 0.000 1.377 454 N HN -0.269 nan 8.380 nan 0.000 0.493 455 D N 0.225 120.511 120.400 -0.190 0.000 2.255 455 D HA 0.323 4.964 4.640 0.002 0.000 0.249 455 D C -0.594 175.604 176.300 -0.170 0.000 1.078 455 D CA 0.410 54.319 54.000 -0.151 0.000 0.896 455 D CB 0.674 41.204 40.800 -0.449 0.000 1.194 455 D HN 0.227 nan 8.370 nan 0.000 0.429 456 W N 1.501 122.891 121.300 0.151 0.000 3.042 456 W HA 0.283 4.943 4.660 0.002 0.000 0.337 456 W C 0.017 176.589 176.519 0.087 0.000 1.086 456 W CA -0.886 56.537 57.345 0.129 0.000 1.236 456 W CB 1.150 30.628 29.460 0.030 0.000 1.381 456 W HN -0.109 nan 8.180 nan 0.000 0.472 457 R N 2.826 123.373 120.500 0.078 0.000 2.490 457 R HA 0.365 4.706 4.340 0.002 0.000 0.280 457 R C -2.221 174.156 176.300 0.128 0.000 1.077 457 R CA -2.301 53.742 56.100 -0.093 0.000 1.065 457 R CB -0.100 29.965 30.300 -0.393 0.000 1.003 457 R HN 0.096 nan 8.270 nan 0.000 0.470 458 P HA 0.057 nan 4.420 nan 0.000 0.272 458 P C -0.681 176.819 177.300 0.332 0.000 1.240 458 P CA -0.330 62.884 63.100 0.190 0.000 0.791 458 P CB 0.451 32.247 31.700 0.159 0.000 0.978 459 A N 2.204 125.176 122.820 0.254 0.000 2.546 459 A HA 0.326 4.647 4.320 0.002 0.000 0.243 459 A C 0.338 178.133 177.584 0.351 0.000 1.063 459 A CA 0.580 52.731 52.037 0.190 0.000 0.757 459 A CB -0.801 18.177 19.000 -0.036 0.000 0.991 459 A HN 0.782 nan 8.150 nan 0.000 0.503 460 H N -0.144 118.978 119.070 0.087 0.000 3.037 460 H HA 0.652 5.209 4.556 0.001 0.000 0.355 460 H C -1.880 173.325 175.328 -0.205 0.000 1.263 460 H CA -1.284 54.667 56.048 -0.163 0.000 1.129 460 H CB 0.893 30.371 29.762 -0.473 0.000 1.861 460 H HN 0.449 nan 8.280 nan 0.000 0.546 461 I N 2.487 122.851 120.570 -0.343 0.000 2.436 461 I HA 0.177 4.348 4.170 0.002 0.000 0.289 461 I C -0.103 175.780 176.117 -0.389 0.000 1.010 461 I CA -0.706 60.406 61.300 -0.313 0.000 1.098 461 I CB 1.718 39.643 38.000 -0.124 0.000 1.266 461 I HN 0.440 nan 8.210 nan 0.000 0.434 462 H N 6.006 124.747 119.070 -0.549 0.000 2.767 462 H HA 0.306 4.863 4.556 0.002 0.000 0.316 462 H C -1.110 173.719 175.328 -0.831 0.000 1.059 462 H CA 0.433 55.929 56.048 -0.920 0.000 1.461 462 H CB 0.948 29.443 29.762 -2.111 0.000 1.475 462 H HN 0.304 nan 8.280 nan 0.000 0.531 463 F N 0.433 120.107 119.950 -0.461 0.000 2.532 463 F HA 0.451 4.979 4.527 0.002 0.000 0.321 463 F C 0.581 176.378 175.800 -0.005 0.000 1.089 463 F CA -0.594 57.299 58.000 -0.180 0.000 0.926 463 F CB 2.438 41.413 39.000 -0.040 0.000 1.168 463 F HN 0.539 nan 8.300 nan 0.000 0.459 464 G N 3.555 112.509 108.800 0.256 0.000 2.707 464 G HA2 0.695 4.656 3.960 0.002 0.000 0.299 464 G HA3 0.695 4.656 3.960 0.002 0.000 0.299 464 G C -1.817 173.204 174.900 0.202 0.000 1.442 464 G CA -0.479 44.778 45.100 0.261 0.000 1.009 464 G HN 0.417 nan 8.290 nan 0.000 0.515 465 I N 1.548 122.224 120.570 0.176 0.000 2.533 465 I HA 0.310 4.481 4.170 0.002 0.000 0.290 465 I C 1.211 177.403 176.117 0.125 0.000 1.056 465 I CA -0.677 60.709 61.300 0.142 0.000 1.057 465 I CB 2.327 40.405 38.000 0.131 0.000 1.240 465 I HN 0.548 nan 8.210 nan 0.000 0.423 466 S N 3.784 119.567 115.700 0.139 0.000 2.341 466 S HA 0.435 4.906 4.470 0.002 0.000 0.216 466 S C 1.165 175.829 174.600 0.108 0.000 1.034 466 S CA 0.498 58.796 58.200 0.164 0.000 0.964 466 S CB -0.610 62.778 63.200 0.313 0.000 0.882 466 S HN 1.465 nan 8.310 nan 0.000 0.469 467 G N 2.044 110.909 108.800 0.108 0.000 2.693 467 G HA2 -0.163 3.798 3.960 0.002 0.000 0.226 467 G HA3 -0.163 3.798 3.960 0.002 0.000 0.226 467 G C -1.970 172.968 174.900 0.063 0.000 1.354 467 G CA -0.174 44.971 45.100 0.076 0.000 0.873 467 G HN 0.395 nan 8.290 nan 0.000 0.562 468 P HA 0.117 nan 4.420 nan 0.000 0.226 468 P C 0.843 178.136 177.300 -0.012 0.000 1.153 468 P CA 2.026 65.168 63.100 0.070 0.000 0.777 468 P CB 0.035 31.855 31.700 0.201 0.000 0.794 469 S N -1.312 114.300 115.700 -0.147 0.000 2.688 469 S HA 0.349 4.820 4.470 0.002 0.000 0.275 469 S C 0.887 175.380 174.600 -0.178 0.000 1.175 469 S CA -0.686 57.399 58.200 -0.193 0.000 0.818 469 S CB 0.228 63.217 63.200 -0.351 0.000 1.157 469 S HN -0.025 nan 8.310 nan 0.000 0.482 470 I N -1.193 119.298 120.570 -0.132 0.000 2.756 470 I HA 0.246 4.417 4.170 0.002 0.000 0.262 470 I C 2.057 178.098 176.117 -0.128 0.000 1.225 470 I CA 1.075 62.324 61.300 -0.085 0.000 1.472 470 I CB -0.602 37.373 38.000 -0.041 0.000 1.094 470 I HN 0.657 nan 8.210 nan 0.000 0.454 471 A N 1.907 124.581 122.820 -0.245 0.000 1.968 471 A HA -0.117 4.204 4.320 0.002 0.000 0.217 471 A C 2.441 179.878 177.584 -0.246 0.000 1.169 471 A CA 1.962 53.843 52.037 -0.259 0.000 0.638 471 A CB -1.118 17.674 19.000 -0.347 0.000 0.812 471 A HN 0.620 nan 8.150 nan 0.000 0.446 472 T N -2.294 112.068 114.554 -0.320 0.000 3.067 472 T HA 0.097 4.448 4.350 0.002 0.000 0.257 472 T C 0.916 175.586 174.700 -0.049 0.000 1.105 472 T CA 0.589 62.591 62.100 -0.163 0.000 1.104 472 T CB -0.364 68.410 68.868 -0.156 0.000 0.925 472 T HN 0.313 nan 8.240 nan 0.000 0.498 473 K N 1.548 121.922 120.400 -0.043 0.000 2.527 473 K HA 0.327 4.648 4.320 0.002 0.000 0.278 473 K C -0.763 175.859 176.600 0.037 0.000 0.981 473 K CA -0.319 55.980 56.287 0.021 0.000 1.009 473 K CB 0.048 32.566 32.500 0.030 0.000 0.895 473 K HN 0.350 nan 8.250 nan 0.000 0.493 474 L N 4.692 125.959 121.223 0.074 0.000 2.506 474 L HA 0.566 4.907 4.340 0.002 0.000 0.257 474 L C -1.699 175.250 176.870 0.132 0.000 0.964 474 L CA -0.504 54.391 54.840 0.091 0.000 0.836 474 L CB 1.706 43.826 42.059 0.102 0.000 1.384 474 L HN 0.771 nan 8.230 nan 0.000 0.410 475 I N 3.027 123.680 120.570 0.138 0.000 2.465 475 I HA 0.649 4.820 4.170 0.002 0.000 0.291 475 I C -0.279 175.925 176.117 0.146 0.000 1.014 475 I CA -0.282 61.123 61.300 0.175 0.000 1.093 475 I CB 2.126 40.255 38.000 0.216 0.000 1.267 475 I HN 0.711 nan 8.210 nan 0.000 0.431 476 T N 4.472 119.107 114.554 0.135 0.000 2.647 476 T HA 0.480 4.831 4.350 0.002 0.000 0.295 476 T C -1.774 172.905 174.700 -0.034 0.000 1.126 476 T CA -0.452 61.696 62.100 0.080 0.000 1.040 476 T CB 1.989 70.932 68.868 0.124 0.000 1.472 476 T HN 0.609 nan 8.240 nan 0.000 0.500 477 Q N 0.947 120.643 119.800 -0.172 0.000 2.359 477 Q HA 0.573 4.914 4.340 0.002 0.000 0.274 477 Q C -1.386 174.175 176.000 -0.731 0.000 1.074 477 Q CA -0.740 54.766 55.803 -0.495 0.000 0.810 477 Q CB 3.046 31.366 28.738 -0.697 0.000 1.342 477 Q HN 0.633 nan 8.270 nan 0.000 0.427 478 L N 2.177 122.851 121.223 -0.915 0.000 2.307 478 L HA 0.522 4.863 4.340 0.002 0.000 0.282 478 L C -1.608 174.575 176.870 -1.145 0.000 1.051 478 L CA -0.400 53.713 54.840 -1.213 0.000 0.804 478 L CB 0.501 41.737 42.059 -1.371 0.000 1.197 478 L HN 0.592 nan 8.230 nan 0.000 0.431 479 Y N 3.295 123.266 120.300 -0.549 0.000 2.587 479 Y HA 0.542 5.094 4.550 0.002 0.000 0.337 479 Y C -0.730 174.858 175.900 -0.520 0.000 1.065 479 Y CA -0.622 57.271 58.100 -0.345 0.000 1.126 479 Y CB 1.432 39.800 38.460 -0.153 0.000 1.279 479 Y HN 0.341 nan 8.280 nan 0.000 0.489 480 F N 0.250 120.200 119.950 -0.000 0.000 2.436 480 F HA 0.283 4.811 4.527 0.001 0.000 0.340 480 F C 0.382 176.213 175.800 0.052 0.000 1.113 480 F CA -1.271 56.684 58.000 -0.075 0.000 1.022 480 F CB 1.284 40.143 39.000 -0.235 0.000 1.128 480 F HN 0.452 nan 8.300 nan 0.000 0.466 481 E N 1.706 122.078 120.200 0.286 0.000 2.765 481 E HA 0.169 4.520 4.350 0.002 0.000 0.256 481 E C 1.225 177.943 176.600 0.197 0.000 0.935 481 E CA 1.309 57.849 56.400 0.233 0.000 0.954 481 E CB 0.124 29.989 29.700 0.276 0.000 0.908 481 E HN 0.933 nan 8.360 nan 0.000 0.500 482 G N 4.075 112.949 108.800 0.122 0.000 2.205 482 G HA2 -0.317 3.644 3.960 0.002 0.000 0.261 482 G HA3 -0.317 3.644 3.960 0.002 0.000 0.261 482 G C 0.105 175.045 174.900 0.065 0.000 0.980 482 G CA 0.203 45.353 45.100 0.083 0.000 0.632 482 G HN 0.738 nan 8.290 nan 0.000 0.533 483 D N 1.609 122.060 120.400 0.085 0.000 2.451 483 D HA 0.204 4.845 4.640 0.002 0.000 0.254 483 D C 0.127 176.437 176.300 0.017 0.000 1.204 483 D CA -0.909 53.125 54.000 0.057 0.000 0.896 483 D CB 1.155 42.016 40.800 0.102 0.000 1.136 483 D HN 0.268 nan 8.370 nan 0.000 0.499 484 P HA -0.084 nan 4.420 nan 0.000 0.230 484 P C 1.635 178.918 177.300 -0.029 0.000 1.158 484 P CA 0.448 63.536 63.100 -0.020 0.000 0.769 484 P CB 0.378 32.062 31.700 -0.027 0.000 0.807 485 L N -0.966 120.244 121.223 -0.022 0.000 2.313 485 L HA -0.038 4.303 4.340 0.002 0.000 0.214 485 L C 2.623 179.463 176.870 -0.050 0.000 1.119 485 L CA 0.468 55.299 54.840 -0.016 0.000 0.809 485 L CB -0.619 41.453 42.059 0.021 0.000 0.933 485 L HN -0.148 nan 8.230 nan 0.000 0.449 486 I N 0.889 121.409 120.570 -0.083 0.000 2.091 486 I HA -0.281 3.890 4.170 0.002 0.000 0.240 486 I C -0.344 175.668 176.117 -0.175 0.000 1.046 486 I CA 1.751 62.939 61.300 -0.186 0.000 1.306 486 I CB -1.650 36.241 38.000 -0.181 0.000 1.018 486 I HN 0.268 nan 8.210 nan 0.000 0.404 487 P HA -0.097 nan 4.420 nan 0.000 0.234 487 P C 1.337 178.598 177.300 -0.064 0.000 1.167 487 P CA 1.443 64.491 63.100 -0.087 0.000 0.763 487 P CB -0.077 31.587 31.700 -0.061 0.000 0.835 488 M N -2.047 117.524 119.600 -0.048 0.000 2.441 488 M HA 0.091 4.572 4.480 0.002 0.000 0.244 488 M C 0.750 177.051 176.300 0.002 0.000 1.122 488 M CA -0.067 55.225 55.300 -0.013 0.000 1.041 488 M CB 0.027 32.633 32.600 0.010 0.000 1.438 488 M HN -0.109 nan 8.290 nan 0.000 0.484 489 C N 2.902 122.179 119.300 -0.039 0.000 2.499 489 C HA 0.235 4.696 4.460 0.002 0.000 0.386 489 C C -1.158 173.817 174.990 -0.026 0.000 1.293 489 C CA -1.460 57.547 59.018 -0.018 0.000 1.884 489 C CB 0.472 28.145 27.740 -0.112 0.000 2.509 489 C HN 0.245 nan 8.230 nan 0.000 0.566 490 P HA -0.067 nan 4.420 nan 0.000 0.220 490 P C 1.337 178.627 177.300 -0.017 0.000 1.148 490 P CA 1.472 64.610 63.100 0.064 0.000 0.803 490 P CB 0.089 31.882 31.700 0.155 0.000 0.782 491 I N -1.500 118.984 120.570 -0.144 0.000 2.233 491 I HA -0.167 4.004 4.170 0.002 0.000 0.243 491 I C 2.136 178.139 176.117 -0.190 0.000 1.093 491 I CA 1.111 62.219 61.300 -0.319 0.000 1.380 491 I CB -0.678 36.982 38.000 -0.568 0.000 1.067 491 I HN -0.194 nan 8.210 nan 0.000 0.413 492 V N 1.100 120.883 119.914 -0.218 0.000 2.332 492 V HA -0.291 3.830 4.120 0.002 0.000 0.248 492 V C 2.210 178.209 176.094 -0.159 0.000 1.055 492 V CA 1.825 63.973 62.300 -0.252 0.000 1.038 492 V CB -0.700 30.872 31.823 -0.419 0.000 0.651 492 V HN 0.390 nan 8.190 nan 0.000 0.450 493 K N 0.832 121.161 120.400 -0.118 0.000 2.515 493 K HA -0.099 4.222 4.320 0.002 0.000 0.196 493 K C 2.181 178.758 176.600 -0.038 0.000 1.038 493 K CA 1.243 57.487 56.287 -0.072 0.000 0.967 493 K CB -0.251 32.223 32.500 -0.043 0.000 0.780 493 K HN 0.680 nan 8.250 nan 0.000 0.483 494 S N 0.703 116.387 115.700 -0.027 0.000 2.447 494 S HA -0.063 4.408 4.470 0.002 0.000 0.233 494 S C 0.915 175.508 174.600 -0.012 0.000 1.006 494 S CA 0.386 58.598 58.200 0.020 0.000 0.957 494 S CB -0.313 62.927 63.200 0.066 0.000 0.773 494 S HN 0.149 nan 8.310 nan 0.000 0.507 495 I N 2.030 122.562 120.570 -0.064 0.000 2.337 495 I HA 0.301 4.472 4.170 0.002 0.000 0.291 495 I C 1.441 177.484 176.117 -0.123 0.000 1.046 495 I CA -0.307 60.922 61.300 -0.118 0.000 1.324 495 I CB 1.232 39.119 38.000 -0.189 0.000 1.409 495 I HN 0.233 nan 8.210 nan 0.000 0.494 496 A N 5.582 128.341 122.820 -0.102 0.000 1.930 496 A HA -0.157 4.164 4.320 0.002 0.000 0.217 496 A C 1.162 178.685 177.584 -0.101 0.000 1.175 496 A CA 0.959 52.950 52.037 -0.076 0.000 0.627 496 A CB -0.390 18.590 19.000 -0.033 0.000 0.815 496 A HN 0.820 nan 8.150 nan 0.000 0.443 497 N N 0.004 118.603 118.700 -0.168 0.000 2.408 497 N HA 0.254 4.995 4.740 0.002 0.000 0.257 497 N C -2.149 173.225 175.510 -0.226 0.000 1.064 497 N CA -1.726 51.220 53.050 -0.174 0.000 0.952 497 N CB 1.316 39.713 38.487 -0.151 0.000 1.093 497 N HN -0.079 nan 8.380 nan 0.000 0.490 498 P HA -0.130 nan 4.420 nan 0.000 0.219 498 P C 0.219 177.457 177.300 -0.104 0.000 1.146 498 P CA 1.226 64.263 63.100 -0.104 0.000 0.808 498 P CB 0.276 31.945 31.700 -0.053 0.000 0.779 499 E N -0.756 119.395 120.200 -0.081 0.000 2.208 499 E HA -0.045 4.306 4.350 0.002 0.000 0.193 499 E C 2.055 178.590 176.600 -0.108 0.000 0.988 499 E CA 0.902 57.308 56.400 0.009 0.000 0.828 499 E CB -0.435 29.383 29.700 0.196 0.000 0.763 499 E HN 0.158 nan 8.360 nan 0.000 0.478 500 A N 0.472 122.956 122.820 -0.560 0.000 1.929 500 A HA -0.088 4.233 4.320 0.002 0.000 0.216 500 A C 2.378 179.729 177.584 -0.387 0.000 1.176 500 A CA 0.721 52.185 52.037 -0.954 0.000 0.628 500 A CB -0.405 17.515 19.000 -1.800 0.000 0.816 500 A HN 0.116 nan 8.150 nan 0.000 0.444 501 V N 0.260 120.008 119.914 -0.277 0.000 2.295 501 V HA -0.285 3.835 4.120 0.002 0.000 0.246 501 V C 2.678 178.735 176.094 -0.061 0.000 1.049 501 V CA 2.051 64.258 62.300 -0.155 0.000 1.024 501 V CB -0.760 30.970 31.823 -0.155 0.000 0.648 501 V HN 0.544 nan 8.190 nan 0.000 0.447 502 Q N -0.279 119.497 119.800 -0.040 0.000 2.217 502 Q HA -0.290 4.051 4.340 0.002 0.000 0.209 502 Q C 2.199 178.238 176.000 0.064 0.000 0.988 502 Q CA 1.675 57.490 55.803 0.020 0.000 0.878 502 Q CB -0.425 28.334 28.738 0.035 0.000 0.909 502 Q HN 0.695 nan 8.270 nan 0.000 0.424 503 Q N -0.368 119.474 119.800 0.070 0.000 2.364 503 Q HA -0.009 4.332 4.340 0.002 0.000 0.207 503 Q C 1.492 177.600 176.000 0.181 0.000 0.970 503 Q CA 0.442 56.312 55.803 0.112 0.000 0.888 503 Q CB 0.196 29.016 28.738 0.137 0.000 0.951 503 Q HN 0.363 nan 8.270 nan 0.000 0.469 504 L N 0.224 121.558 121.223 0.185 0.000 2.640 504 L HA 0.238 4.579 4.340 0.002 0.000 0.230 504 L C 0.163 177.127 176.870 0.158 0.000 1.123 504 L CA -0.171 54.828 54.840 0.265 0.000 0.900 504 L CB 0.469 42.673 42.059 0.242 0.000 1.146 504 L HN 0.087 nan 8.230 nan 0.000 0.484 505 I N 0.888 121.548 120.570 0.149 0.000 2.304 505 I HA 0.265 4.435 4.170 0.002 0.000 0.291 505 I C 0.668 176.836 176.117 0.084 0.000 1.018 505 I CA -0.251 61.094 61.300 0.075 0.000 1.260 505 I CB 1.392 39.441 38.000 0.082 0.000 1.390 505 I HN -0.032 nan 8.210 nan 0.000 0.475 506 A N 7.749 130.527 122.820 -0.071 0.000 2.388 506 A HA 0.475 4.796 4.320 0.002 0.000 0.257 506 A C -0.129 177.597 177.584 0.236 0.000 1.095 506 A CA -0.567 51.507 52.037 0.062 0.000 0.791 506 A CB 0.360 19.234 19.000 -0.210 0.000 1.029 506 A HN 0.546 nan 8.150 nan 0.000 0.489 507 K N 1.594 122.139 120.400 0.241 0.000 2.110 507 K HA 0.350 4.671 4.320 0.002 0.000 0.263 507 K C -0.463 176.180 176.600 0.072 0.000 0.975 507 K CA -0.837 55.559 56.287 0.181 0.000 0.895 507 K CB 1.604 34.160 32.500 0.093 0.000 1.060 507 K HN 0.585 nan 8.250 nan 0.000 0.448 508 L N 2.025 123.185 121.223 -0.105 0.000 2.490 508 L HA 0.014 4.355 4.340 0.002 0.000 0.274 508 L C -0.127 176.596 176.870 -0.244 0.000 1.201 508 L CA 0.819 55.361 54.840 -0.497 0.000 0.869 508 L CB 0.103 41.954 42.059 -0.346 0.000 1.123 508 L HN 0.530 nan 8.230 nan 0.000 0.484 509 D N 4.884 125.132 120.400 -0.253 0.000 2.400 509 D HA 0.157 4.798 4.640 0.002 0.000 0.272 509 D C 0.788 177.031 176.300 -0.095 0.000 1.220 509 D CA -0.363 53.571 54.000 -0.110 0.000 0.897 509 D CB 0.621 41.392 40.800 -0.048 0.000 1.134 509 D HN 0.501 nan 8.370 nan 0.000 0.507 510 M N 1.040 120.589 119.600 -0.086 0.000 2.346 510 M HA -0.111 4.370 4.480 0.002 0.000 0.263 510 M C 1.210 177.487 176.300 -0.039 0.000 1.064 510 M CA 0.805 56.069 55.300 -0.061 0.000 1.083 510 M CB -0.693 31.876 32.600 -0.050 0.000 1.399 510 M HN 0.372 nan 8.290 nan 0.000 0.435 511 N N 0.392 119.071 118.700 -0.035 0.000 2.309 511 N HA -0.135 4.606 4.740 0.002 0.000 0.182 511 N C 1.121 176.616 175.510 -0.025 0.000 1.018 511 N CA 0.976 54.010 53.050 -0.027 0.000 0.876 511 N CB -0.344 38.129 38.487 -0.023 0.000 0.972 511 N HN 0.381 nan 8.380 nan 0.000 0.434 512 N N 0.316 119.001 118.700 -0.025 0.000 2.236 512 N HA 0.158 4.899 4.740 0.002 0.000 0.196 512 N C -0.353 175.153 175.510 -0.006 0.000 1.114 512 N CA -0.183 52.856 53.050 -0.018 0.000 0.859 512 N CB 0.354 38.833 38.487 -0.012 0.000 0.982 512 N HN 0.143 nan 8.380 nan 0.000 0.493 513 A N 0.198 123.012 122.820 -0.010 0.000 2.351 513 A HA 0.378 4.699 4.320 0.002 0.000 0.257 513 A C -0.157 177.428 177.584 0.002 0.000 1.087 513 A CA -0.276 51.761 52.037 -0.001 0.000 0.798 513 A CB 0.182 19.174 19.000 -0.012 0.000 1.033 513 A HN 0.216 nan 8.150 nan 0.000 0.488 514 N N 1.895 120.602 118.700 0.011 0.000 2.457 514 N HA 0.406 5.147 4.740 0.002 0.000 0.250 514 N C -2.838 172.676 175.510 0.007 0.000 0.982 514 N CA -1.502 51.553 53.050 0.010 0.000 0.941 514 N CB 1.018 39.515 38.487 0.017 0.000 1.120 514 N HN 0.289 nan 8.380 nan 0.000 0.505 515 P HA -0.001 nan 4.420 nan 0.000 0.265 515 P C 0.385 177.686 177.300 0.003 0.000 1.187 515 P CA 0.140 63.240 63.100 0.001 0.000 0.766 515 P CB 0.390 32.090 31.700 -0.001 0.000 0.820 516 M N -0.380 119.221 119.600 0.002 0.000 2.682 516 M HA -0.247 4.234 4.480 0.002 0.000 0.196 516 M C 0.232 176.535 176.300 0.005 0.000 0.542 516 M CA 1.353 56.655 55.300 0.003 0.000 0.593 516 M CB -2.195 30.407 32.600 0.002 0.000 2.183 516 M HN 0.541 nan 8.290 nan 0.000 0.663 517 D N -0.638 119.767 120.400 0.008 0.000 2.769 517 D HA 0.239 4.880 4.640 0.002 0.000 0.155 517 D C -0.100 176.211 176.300 0.018 0.000 1.479 517 D CA 1.568 55.575 54.000 0.012 0.000 1.511 517 D CB 0.689 41.498 40.800 0.014 0.000 1.634 517 D HN 0.582 nan 8.370 nan 0.000 0.282 518 C N 0.955 120.269 119.300 0.024 0.000 3.170 518 C HA 0.792 5.253 4.460 0.002 0.000 0.319 518 C C 0.063 175.076 174.990 0.038 0.000 1.260 518 C CA -1.270 57.770 59.018 0.037 0.000 1.374 518 C CB 0.344 28.115 27.740 0.052 0.000 1.739 518 C HN 0.366 nan 8.230 nan 0.000 0.479 519 L N 1.751 123.005 121.223 0.052 0.000 2.488 519 L HA 0.806 5.147 4.340 0.002 0.000 0.249 519 L C 0.713 177.628 176.870 0.075 0.000 1.151 519 L CA 0.059 54.922 54.840 0.038 0.000 0.806 519 L CB 1.042 43.127 42.059 0.044 0.000 1.261 519 L HN 1.111 nan 8.230 nan 0.000 0.484 520 A N -0.252 122.581 122.820 0.022 0.000 2.572 520 A HA 0.733 5.054 4.320 0.002 0.000 0.295 520 A C -2.006 175.562 177.584 -0.027 0.000 1.072 520 A CA -0.355 51.735 52.037 0.088 0.000 0.691 520 A CB 1.301 20.334 19.000 0.055 0.000 1.291 520 A HN 0.460 nan 8.150 nan 0.000 0.404 521 Y N -0.265 120.112 120.300 0.129 0.000 2.477 521 Y HA 0.702 5.253 4.550 0.001 0.000 0.347 521 Y C 0.157 176.123 175.900 0.111 0.000 0.981 521 Y CA -0.483 57.693 58.100 0.127 0.000 1.033 521 Y CB 2.300 40.858 38.460 0.163 0.000 1.245 521 Y HN 0.806 nan 8.280 nan 0.000 0.455 522 R N 2.543 123.181 120.500 0.230 0.000 2.338 522 R HA 0.618 4.959 4.340 0.002 0.000 0.317 522 R C -2.231 174.223 176.300 0.257 0.000 0.968 522 R CA -0.432 55.772 56.100 0.174 0.000 0.849 522 R CB 0.544 30.904 30.300 0.100 0.000 1.128 522 R HN 0.543 nan 8.270 nan 0.000 0.448 523 F N 4.241 124.215 119.950 0.040 0.000 2.745 523 F HA 0.404 4.932 4.527 0.001 0.000 0.343 523 F C -1.442 174.392 175.800 0.057 0.000 1.196 523 F CA -0.998 57.004 58.000 0.004 0.000 1.021 523 F CB 1.326 40.279 39.000 -0.079 0.000 1.297 523 F HN 0.550 nan 8.300 nan 0.000 0.486 524 D N 6.404 126.630 120.400 -0.291 0.000 2.175 524 D HA 0.510 5.151 4.640 0.002 0.000 0.248 524 D C -0.254 175.738 176.300 -0.513 0.000 1.047 524 D CA 0.123 53.964 54.000 -0.265 0.000 0.883 524 D CB 2.436 43.156 40.800 -0.133 0.000 1.180 524 D HN 0.425 nan 8.370 nan 0.000 0.438 525 I N 0.956 121.319 120.570 -0.346 0.000 2.530 525 I HA 0.326 4.497 4.170 0.002 0.000 0.297 525 I C -0.513 175.514 176.117 -0.149 0.000 1.011 525 I CA -0.968 60.134 61.300 -0.329 0.000 1.107 525 I CB 2.248 40.081 38.000 -0.278 0.000 1.285 525 I HN -0.082 nan 8.210 nan 0.000 0.436 526 V N 6.447 126.299 119.914 -0.102 0.000 2.444 526 V HA 0.454 4.575 4.120 0.002 0.000 0.294 526 V C 0.005 176.100 176.094 0.003 0.000 1.022 526 V CA -0.547 61.726 62.300 -0.045 0.000 0.850 526 V CB 1.598 33.391 31.823 -0.050 0.000 0.992 526 V HN 0.487 nan 8.190 nan 0.000 0.426 527 L N 3.525 124.762 121.223 0.024 0.000 2.400 527 L HA 0.607 4.948 4.340 0.002 0.000 0.264 527 L C 0.743 177.657 176.870 0.075 0.000 1.061 527 L CA -1.005 53.872 54.840 0.061 0.000 0.799 527 L CB 1.050 43.152 42.059 0.072 0.000 1.240 527 L HN 0.547 nan 8.230 nan 0.000 0.461 528 R N 0.263 120.828 120.500 0.109 0.000 2.583 528 R HA 0.089 4.430 4.340 0.002 0.000 0.274 528 R C 0.241 176.654 176.300 0.188 0.000 0.998 528 R CA 0.008 56.191 56.100 0.139 0.000 1.081 528 R CB 0.056 30.468 30.300 0.188 0.000 0.940 528 R HN 0.791 nan 8.270 nan 0.000 0.413 529 G N 1.538 110.374 108.800 0.060 0.000 2.441 529 G HA2 0.018 3.979 3.960 0.002 0.000 0.243 529 G HA3 0.018 3.979 3.960 0.002 0.000 0.243 529 G C -0.694 174.366 174.900 0.266 0.000 1.281 529 G CA -0.342 44.794 45.100 0.060 0.000 0.854 529 G HN 0.547 nan 8.290 nan 0.000 0.560 530 Q N 0.485 120.456 119.800 0.286 0.000 2.316 530 Q HA 0.568 4.909 4.340 0.002 0.000 0.264 530 Q C 0.045 175.947 176.000 -0.163 0.000 0.987 530 Q CA -0.893 54.820 55.803 -0.149 0.000 0.852 530 Q CB 1.166 29.812 28.738 -0.154 0.000 1.287 530 Q HN 0.773 nan 8.270 nan 0.000 0.448 531 R N -0.031 120.283 120.500 -0.310 0.000 2.836 531 R HA 0.753 5.094 4.340 0.002 0.000 0.269 531 R C -1.194 174.914 176.300 -0.321 0.000 1.010 531 R CA -0.899 55.005 56.100 -0.328 0.000 0.930 531 R CB 0.731 30.869 30.300 -0.270 0.000 1.218 531 R HN 0.400 nan 8.270 nan 0.000 0.473 532 K N 0.484 120.719 120.400 -0.275 0.000 2.126 532 K HA 0.297 4.617 4.320 0.002 0.000 0.257 532 K C 0.312 176.737 176.600 -0.292 0.000 1.007 532 K CA -0.031 56.115 56.287 -0.234 0.000 0.928 532 K CB 0.262 32.659 32.500 -0.172 0.000 1.013 532 K HN 0.782 nan 8.250 nan 0.000 0.473 533 T N -0.329 114.087 114.554 -0.231 0.000 2.856 533 T HA 0.454 4.805 4.350 0.002 0.000 0.306 533 T C 0.038 174.621 174.700 -0.195 0.000 1.062 533 T CA 0.307 62.270 62.100 -0.228 0.000 1.083 533 T CB 0.051 68.851 68.868 -0.113 0.000 0.984 533 T HN 1.183 nan 8.240 nan 0.000 0.542 534 H N -1.082 117.938 119.070 -0.083 0.000 3.086 534 H HA 0.415 4.972 4.556 0.001 0.000 0.353 534 H C -0.471 174.824 175.328 -0.055 0.000 1.134 534 H CA -2.600 53.326 56.048 -0.203 0.000 1.248 534 H CB -0.409 29.233 29.762 -0.200 0.000 1.878 534 H HN 0.579 nan 8.280 nan 0.000 0.527 535 F N -0.671 119.367 119.950 0.147 0.000 3.079 535 F HA -0.259 4.269 4.527 0.001 0.000 0.274 535 F C 0.499 176.343 175.800 0.073 0.000 0.940 535 F CA 1.239 59.280 58.000 0.069 0.000 0.932 535 F CB -1.723 37.282 39.000 0.009 0.000 0.891 535 F HN 0.715 nan 8.300 nan 0.000 0.722 536 E N 0.000 120.291 120.200 0.151 0.000 2.725 536 E HA 0.000 4.351 4.350 0.002 0.000 0.291 536 E CA 0.000 56.466 56.400 0.110 0.000 0.976 536 E CB 0.000 29.740 29.700 0.066 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440