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 3pcc_1_M 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 0.000 177.299 177.300 -0.002 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 -0.115 122.703 122.820 -0.004 0.000 2.531 302 A HA 0.519 4.840 4.320 0.001 0.000 0.236 302 A C 0.487 178.076 177.584 0.007 0.000 1.062 302 A CA 1.089 53.127 52.037 0.002 0.000 0.760 302 A CB -0.612 18.388 19.000 -0.000 0.000 0.995 302 A HN 1.006 nan 8.150 nan 0.000 0.501 303 Q N 0.999 120.806 119.800 0.011 0.000 2.365 303 Q HA 0.510 4.851 4.340 0.001 0.000 0.269 303 Q C -0.738 175.272 176.000 0.018 0.000 1.061 303 Q CA -0.246 55.563 55.803 0.010 0.000 0.816 303 Q CB 1.280 30.020 28.738 0.004 0.000 1.325 303 Q HN 0.872 nan 8.270 nan 0.000 0.446 304 D N 0.937 121.345 120.400 0.014 0.000 2.517 304 D HA 0.150 4.791 4.640 0.001 0.000 0.220 304 D C 0.254 176.552 176.300 -0.003 0.000 1.158 304 D CA 0.095 54.106 54.000 0.018 0.000 0.992 304 D CB 0.122 40.934 40.800 0.020 0.000 1.058 304 D HN 0.632 nan 8.370 nan 0.000 0.516 305 N N 0.129 118.821 118.700 -0.013 0.000 2.227 305 N HA 0.085 4.826 4.740 0.001 0.000 0.196 305 N C -0.270 175.187 175.510 -0.088 0.000 1.142 305 N CA -0.367 52.656 53.050 -0.045 0.000 0.887 305 N CB 0.625 39.088 38.487 -0.040 0.000 1.022 305 N HN -0.013 nan 8.380 nan 0.000 0.500 306 S N -0.019 115.620 115.700 -0.101 0.000 2.664 306 S HA 0.618 5.089 4.470 0.001 0.000 0.304 306 S C -0.560 173.883 174.600 -0.262 0.000 1.099 306 S CA -0.837 57.218 58.200 -0.243 0.000 1.003 306 S CB 1.830 64.820 63.200 -0.350 0.000 1.092 306 S HN 0.047 nan 8.310 nan 0.000 0.525 307 R N 0.467 120.716 120.500 -0.418 0.000 2.744 307 R HA 0.548 4.889 4.340 0.001 0.000 0.279 307 R C -1.782 174.250 176.300 -0.447 0.000 0.977 307 R CA -0.487 55.460 56.100 -0.255 0.000 0.906 307 R CB 1.214 31.422 30.300 -0.153 0.000 1.197 307 R HN 0.557 nan 8.270 nan 0.000 0.463 308 F N 0.391 120.357 119.950 0.026 0.000 2.495 308 F HA 0.330 4.858 4.527 0.001 0.000 0.327 308 F C 0.623 176.446 175.800 0.038 0.000 1.103 308 F CA -1.041 56.985 58.000 0.043 0.000 0.949 308 F CB 1.643 40.664 39.000 0.035 0.000 1.142 308 F HN 0.022 nan 8.300 nan 0.000 0.457 309 V N 4.775 124.793 119.914 0.173 0.000 2.720 309 V HA -0.122 3.999 4.120 0.001 0.000 0.307 309 V C 0.595 176.747 176.094 0.097 0.000 1.071 309 V CA -0.116 62.237 62.300 0.088 0.000 1.199 309 V CB -0.355 31.464 31.823 -0.007 0.000 0.900 309 V HN 0.329 nan 8.190 nan 0.000 0.494 310 I N 5.094 125.707 120.570 0.071 0.000 2.752 310 I HA 0.117 4.288 4.170 0.001 0.000 0.287 310 I C 1.059 177.215 176.117 0.066 0.000 1.188 310 I CA 0.245 61.587 61.300 0.070 0.000 1.427 310 I CB -0.234 37.800 38.000 0.057 0.000 1.365 310 I HN 0.622 nan 8.210 nan 0.000 0.585 311 R N 3.185 123.734 120.500 0.082 0.000 2.594 311 R HA 0.069 4.410 4.340 0.001 0.000 0.272 311 R C -0.240 176.142 176.300 0.136 0.000 1.074 311 R CA -0.469 55.705 56.100 0.123 0.000 1.105 311 R CB 0.449 30.815 30.300 0.109 0.000 1.008 311 R HN 0.464 nan 8.270 nan 0.000 0.472 312 D N 2.066 122.577 120.400 0.185 0.000 2.428 312 D HA 0.076 4.717 4.640 0.001 0.000 0.221 312 D C 0.422 176.903 176.300 0.301 0.000 1.123 312 D CA -0.208 53.895 54.000 0.172 0.000 0.869 312 D CB 0.638 41.489 40.800 0.085 0.000 1.032 312 D HN 0.336 nan 8.370 nan 0.000 0.506 313 R N 2.500 123.134 120.500 0.223 0.000 2.339 313 R HA 0.078 4.419 4.340 0.001 0.000 0.199 313 R C 0.756 177.168 176.300 0.187 0.000 1.018 313 R CA 0.269 56.493 56.100 0.206 0.000 1.036 313 R CB 0.288 30.661 30.300 0.122 0.000 0.899 313 R HN 0.346 nan 8.270 nan 0.000 0.473 314 N N -0.744 118.072 118.700 0.194 0.000 2.250 314 N HA -0.078 4.663 4.740 0.001 0.000 0.190 314 N C 0.853 176.489 175.510 0.210 0.000 1.116 314 N CA 0.260 53.406 53.050 0.161 0.000 0.881 314 N CB 0.256 38.821 38.487 0.129 0.000 1.006 314 N HN 0.372 nan 8.380 nan 0.000 0.491 315 W N 2.124 123.435 121.300 0.019 0.000 2.480 315 W HA 0.021 4.681 4.660 -0.001 0.000 0.299 315 W C 0.446 176.910 176.519 -0.092 0.000 1.187 315 W CA 0.788 58.094 57.345 -0.066 0.000 1.347 315 W CB -0.213 29.172 29.460 -0.124 0.000 1.121 315 W HN -0.022 nan 8.180 nan 0.000 0.533 316 H N 1.500 120.667 119.070 0.160 0.000 2.671 316 H HA 0.090 4.647 4.556 0.002 0.000 0.372 316 H C -1.748 173.584 175.328 0.007 0.000 1.227 316 H CA -0.701 55.375 56.048 0.047 0.000 1.426 316 H CB -0.123 29.700 29.762 0.103 0.000 1.480 316 H HN -0.111 nan 8.280 nan 0.000 0.611 317 P HA 0.022 nan 4.420 nan 0.000 0.271 317 P C 0.148 177.510 177.300 0.103 0.000 1.218 317 P CA -0.231 62.916 63.100 0.079 0.000 0.780 317 P CB 1.149 32.896 31.700 0.078 0.000 0.901 318 K N 1.176 121.623 120.400 0.079 0.000 2.120 318 K HA 0.301 4.621 4.320 0.001 0.000 0.245 318 K C 1.523 178.165 176.600 0.070 0.000 1.024 318 K CA -0.304 56.027 56.287 0.072 0.000 0.906 318 K CB 0.536 33.070 32.500 0.057 0.000 1.051 318 K HN 0.426 nan 8.250 nan 0.000 0.491 319 A N 1.232 124.085 122.820 0.055 0.000 1.855 319 A HA -0.109 4.212 4.320 0.001 0.000 0.215 319 A C 0.839 178.447 177.584 0.040 0.000 1.191 319 A CA 1.050 53.114 52.037 0.045 0.000 0.613 319 A CB -0.217 18.800 19.000 0.029 0.000 0.829 319 A HN 0.422 nan 8.150 nan 0.000 0.442 320 L N 2.094 123.337 121.223 0.033 0.000 2.268 320 L HA 0.433 4.774 4.340 0.001 0.000 0.289 320 L C -0.182 176.712 176.870 0.040 0.000 1.064 320 L CA 0.744 55.599 54.840 0.025 0.000 0.824 320 L CB 0.493 42.561 42.059 0.015 0.000 1.202 320 L HN 0.265 nan 8.230 nan 0.000 0.433 321 T N 2.790 117.376 114.554 0.054 0.000 3.133 321 T HA 0.389 4.740 4.350 0.001 0.000 0.368 321 T C -1.957 172.794 174.700 0.086 0.000 1.190 321 T CA -1.445 60.703 62.100 0.081 0.000 1.282 321 T CB 0.960 69.903 68.868 0.125 0.000 1.042 321 T HN 0.338 nan 8.240 nan 0.000 0.536 322 P HA -0.192 nan 4.420 nan 0.000 0.220 322 P C 1.127 178.460 177.300 0.055 0.000 1.155 322 P CA 1.330 64.451 63.100 0.035 0.000 0.880 322 P CB 0.115 31.826 31.700 0.018 0.000 0.790 323 D N -2.682 117.765 120.400 0.078 0.000 2.263 323 D HA -0.151 4.489 4.640 0.001 0.000 0.208 323 D C 0.633 177.036 176.300 0.171 0.000 0.971 323 D CA 0.861 54.912 54.000 0.086 0.000 0.867 323 D CB -0.628 40.212 40.800 0.067 0.000 0.929 323 D HN 0.242 nan 8.370 nan 0.000 0.492 324 Y N 2.521 122.857 120.300 0.060 0.000 2.691 324 Y HA 0.154 4.705 4.550 0.001 0.000 0.338 324 Y C 1.084 177.033 175.900 0.082 0.000 1.148 324 Y CA -1.082 57.093 58.100 0.124 0.000 1.430 324 Y CB -0.423 38.128 38.460 0.151 0.000 1.303 324 Y HN -0.238 nan 8.280 nan 0.000 0.499 325 K N 1.288 121.753 120.400 0.108 0.000 2.077 325 K HA -0.228 4.093 4.320 0.001 0.000 0.213 325 K C 1.648 178.160 176.600 -0.147 0.000 1.051 325 K CA 2.407 58.672 56.287 -0.036 0.000 0.929 325 K CB -0.159 32.321 32.500 -0.033 0.000 0.715 325 K HN 0.510 nan 8.250 nan 0.000 0.451 326 T N 0.752 115.144 114.554 -0.270 0.000 2.881 326 T HA -0.132 4.218 4.350 0.001 0.000 0.270 326 T C 2.020 176.506 174.700 -0.356 0.000 1.068 326 T CA 1.535 63.456 62.100 -0.298 0.000 1.131 326 T CB -0.264 68.427 68.868 -0.296 0.000 0.871 326 T HN 0.440 nan 8.240 nan 0.000 0.479 327 S N 1.117 116.512 115.700 -0.508 0.000 2.447 327 S HA -0.022 4.449 4.470 0.001 0.000 0.233 327 S C 1.979 176.497 174.600 -0.136 0.000 1.006 327 S CA 0.468 58.490 58.200 -0.296 0.000 0.957 327 S CB -0.742 62.327 63.200 -0.218 0.000 0.773 327 S HN 0.533 nan 8.310 nan 0.000 0.507 328 I N 2.002 122.502 120.570 -0.116 0.000 2.142 328 I HA -0.133 4.038 4.170 0.001 0.000 0.240 328 I C 2.939 179.025 176.117 -0.051 0.000 1.078 328 I CA 1.501 62.763 61.300 -0.062 0.000 1.343 328 I CB -0.554 37.417 38.000 -0.048 0.000 1.046 328 I HN 0.467 nan 8.210 nan 0.000 0.405 329 A N 0.162 122.947 122.820 -0.059 0.000 2.208 329 A HA 0.062 4.383 4.320 0.001 0.000 0.209 329 A C 1.790 179.349 177.584 -0.042 0.000 1.161 329 A CA 0.423 52.435 52.037 -0.043 0.000 0.782 329 A CB -0.268 18.709 19.000 -0.039 0.000 0.816 329 A HN 0.348 nan 8.150 nan 0.000 0.477 330 R N 0.456 120.922 120.500 -0.056 0.000 2.633 330 R HA 0.174 4.515 4.340 0.001 0.000 0.348 330 R C -0.590 175.691 176.300 -0.032 0.000 1.100 330 R CA 0.389 56.461 56.100 -0.045 0.000 1.068 330 R CB 0.427 30.692 30.300 -0.057 0.000 1.351 330 R HN 0.460 nan 8.270 nan 0.000 0.575 331 S N 0.015 115.699 115.700 -0.026 0.000 2.521 331 S HA 0.600 5.071 4.470 0.001 0.000 0.295 331 S C -2.590 172.007 174.600 -0.006 0.000 1.098 331 S CA -1.721 56.472 58.200 -0.011 0.000 0.999 331 S CB 2.211 65.405 63.200 -0.011 0.000 1.034 331 S HN -0.132 nan 8.310 nan 0.000 0.483 332 P HA 0.391 nan 4.420 nan 0.000 0.272 332 P C 0.349 177.651 177.300 0.003 0.000 1.223 332 P CA -0.658 62.443 63.100 0.002 0.000 0.784 332 P CB 0.531 32.234 31.700 0.005 0.000 0.923 333 R N -0.162 120.339 120.500 0.003 0.000 2.254 333 R HA 0.133 4.474 4.340 0.001 0.000 0.193 333 R C 0.450 176.754 176.300 0.006 0.000 0.929 333 R CA 0.460 56.563 56.100 0.004 0.000 1.038 333 R CB 0.139 30.440 30.300 0.002 0.000 1.009 333 R HN 0.573 nan 8.270 nan 0.000 0.512 334 Q N 0.514 120.318 119.800 0.007 0.000 2.260 334 Q HA 0.427 4.768 4.340 0.001 0.000 0.242 334 Q C -0.224 175.782 176.000 0.011 0.000 0.932 334 Q CA -0.300 55.508 55.803 0.008 0.000 0.891 334 Q CB 1.398 30.140 28.738 0.007 0.000 1.222 334 Q HN 0.053 nan 8.270 nan 0.000 0.453 335 A N 2.265 125.092 122.820 0.012 0.000 2.406 335 A HA 0.314 4.634 4.320 0.001 0.000 0.243 335 A C 0.128 177.721 177.584 0.014 0.000 1.082 335 A CA -0.386 51.660 52.037 0.015 0.000 0.786 335 A CB 0.140 19.150 19.000 0.016 0.000 1.029 335 A HN 0.683 nan 8.150 nan 0.000 0.495 336 L N 1.139 122.372 121.223 0.016 0.000 2.439 336 L HA 0.227 4.568 4.340 0.001 0.000 0.269 336 L C -0.244 176.635 176.870 0.016 0.000 1.179 336 L CA -0.504 54.345 54.840 0.015 0.000 0.828 336 L CB 0.742 42.810 42.059 0.016 0.000 1.106 336 L HN 0.395 nan 8.230 nan 0.000 0.467 337 V N 1.966 121.889 119.914 0.015 0.000 2.364 337 V HA 0.134 4.255 4.120 0.001 0.000 0.272 337 V C 0.353 176.457 176.094 0.018 0.000 1.036 337 V CA -0.325 61.985 62.300 0.015 0.000 0.880 337 V CB 1.223 33.054 31.823 0.013 0.000 0.991 337 V HN 0.788 nan 8.190 nan 0.000 0.460 338 S N 6.549 122.261 115.700 0.020 0.000 2.548 338 S HA 0.628 5.099 4.470 0.001 0.000 0.277 338 S C -0.114 174.500 174.600 0.023 0.000 1.315 338 S CA -0.301 57.913 58.200 0.024 0.000 1.050 338 S CB 0.479 63.695 63.200 0.027 0.000 0.918 338 S HN 0.692 nan 8.310 nan 0.000 0.497 339 I N 0.160 120.745 120.570 0.025 0.000 2.647 339 I HA 0.654 4.825 4.170 0.001 0.000 0.295 339 I C -2.631 173.506 176.117 0.032 0.000 1.078 339 I CA -2.653 58.663 61.300 0.026 0.000 1.048 339 I CB 1.378 39.391 38.000 0.022 0.000 1.239 339 I HN 0.323 nan 8.210 nan 0.000 0.421 340 P HA 0.208 nan 4.420 nan 0.000 0.272 340 P C -1.081 176.245 177.300 0.043 0.000 1.223 340 P CA -0.165 62.958 63.100 0.039 0.000 0.784 340 P CB 0.569 32.290 31.700 0.035 0.000 0.923 341 Q N 0.491 120.324 119.800 0.054 0.000 2.332 341 Q HA 0.382 4.723 4.340 0.001 0.000 0.263 341 Q C 0.368 176.401 176.000 0.055 0.000 0.979 341 Q CA 0.014 55.857 55.803 0.067 0.000 0.885 341 Q CB 0.673 29.472 28.738 0.102 0.000 1.218 341 Q HN 0.626 nan 8.270 nan 0.000 0.405 342 S N 1.178 116.909 115.700 0.052 0.000 2.740 342 S HA 0.385 4.855 4.470 0.001 0.000 0.300 342 S C 0.637 175.265 174.600 0.048 0.000 1.147 342 S CA -0.893 57.332 58.200 0.042 0.000 0.871 342 S CB 0.607 63.826 63.200 0.031 0.000 1.173 342 S HN 0.749 nan 8.310 nan 0.000 0.510 343 I N 1.345 121.937 120.570 0.037 0.000 2.315 343 I HA -0.183 3.988 4.170 0.001 0.000 0.251 343 I C 2.165 178.302 176.117 0.034 0.000 1.125 343 I CA 1.571 62.894 61.300 0.038 0.000 1.392 343 I CB -0.340 37.675 38.000 0.025 0.000 1.065 343 I HN 0.762 nan 8.210 nan 0.000 0.424 344 S N 0.442 116.158 115.700 0.026 0.000 2.370 344 S HA -0.212 4.259 4.470 0.001 0.000 0.226 344 S C 1.673 176.283 174.600 0.016 0.000 1.033 344 S CA 1.785 59.995 58.200 0.018 0.000 1.011 344 S CB -0.203 63.005 63.200 0.014 0.000 0.852 344 S HN 0.523 nan 8.310 nan 0.000 0.457 345 E N 0.147 120.363 120.200 0.027 0.000 2.340 345 E HA 0.036 4.386 4.350 0.001 0.000 0.194 345 E C 1.979 178.595 176.600 0.026 0.000 0.996 345 E CA 0.962 57.374 56.400 0.019 0.000 0.869 345 E CB -0.193 29.526 29.700 0.031 0.000 0.835 345 E HN 0.624 nan 8.360 nan 0.000 0.493 346 T N -1.966 112.646 114.554 0.097 0.000 3.122 346 T HA 0.120 4.471 4.350 0.001 0.000 0.250 346 T C 0.777 175.588 174.700 0.185 0.000 1.067 346 T CA 0.149 62.390 62.100 0.235 0.000 0.966 346 T CB -0.318 68.736 68.868 0.310 0.000 1.002 346 T HN 0.118 nan 8.240 nan 0.000 0.542 347 T N -1.974 112.622 114.554 0.069 0.000 2.927 347 T HA 0.826 5.177 4.350 0.001 0.000 0.286 347 T C 0.036 174.730 174.700 -0.008 0.000 1.040 347 T CA -0.472 61.653 62.100 0.041 0.000 1.010 347 T CB 1.874 70.758 68.868 0.027 0.000 1.177 347 T HN 0.628 nan 8.240 nan 0.000 0.546 348 G N 0.354 109.140 108.800 -0.024 0.000 2.368 348 G HA2 0.580 4.541 3.960 0.001 0.000 0.293 348 G HA3 0.580 4.541 3.960 0.001 0.000 0.293 348 G C -3.172 171.666 174.900 -0.103 0.000 1.467 348 G CA -1.024 44.046 45.100 -0.050 0.000 0.804 348 G HN 0.801 nan 8.290 nan 0.000 0.535 349 P HA 0.253 nan 4.420 nan 0.000 0.272 349 P C -1.036 175.965 177.300 -0.498 0.000 1.223 349 P CA -0.405 62.435 63.100 -0.432 0.000 0.784 349 P CB 1.113 32.388 31.700 -0.708 0.000 0.923 350 N N 1.638 120.032 118.700 -0.509 0.000 2.407 350 N HA 0.196 4.937 4.740 0.001 0.000 0.277 350 N C -0.838 174.419 175.510 -0.421 0.000 0.995 350 N CA -0.505 52.354 53.050 -0.319 0.000 0.903 350 N CB 0.487 38.881 38.487 -0.156 0.000 1.218 350 N HN 0.161 nan 8.380 nan 0.000 0.487 351 F N 1.503 121.463 119.950 0.017 0.000 2.668 351 F HA 0.255 4.782 4.527 0.001 0.000 0.297 351 F C 1.995 177.815 175.800 0.033 0.000 1.124 351 F CA -0.340 57.677 58.000 0.028 0.000 1.353 351 F CB 0.251 39.303 39.000 0.086 0.000 0.992 351 F HN 0.410 nan 8.300 nan 0.000 0.524 352 S N -0.668 115.044 115.700 0.021 0.000 2.400 352 S HA -0.230 4.241 4.470 0.001 0.000 0.232 352 S C 1.299 175.846 174.600 -0.089 0.000 1.025 352 S CA 1.496 59.651 58.200 -0.074 0.000 0.993 352 S CB -0.479 62.556 63.200 -0.275 0.000 0.808 352 S HN 0.597 nan 8.310 nan 0.000 0.478 353 H N -0.600 118.529 119.070 0.098 0.000 2.517 353 H HA 0.349 4.906 4.556 0.002 0.000 0.282 353 H C -0.039 175.279 175.328 -0.018 0.000 1.023 353 H CA -0.643 55.432 56.048 0.045 0.000 1.169 353 H CB 0.124 29.898 29.762 0.019 0.000 1.454 353 H HN 0.158 nan 8.280 nan 0.000 0.556 354 L N 1.476 122.691 121.223 -0.014 0.000 2.426 354 L HA 0.240 4.581 4.340 0.001 0.000 0.271 354 L C 0.915 177.545 176.870 -0.401 0.000 1.169 354 L CA -0.026 54.651 54.840 -0.271 0.000 0.836 354 L CB 0.718 42.483 42.059 -0.489 0.000 1.112 354 L HN 0.172 nan 8.230 nan 0.000 0.465 355 G N 4.878 113.520 108.800 -0.264 0.000 2.639 355 G HA2 0.305 4.266 3.960 0.001 0.000 0.312 355 G HA3 0.305 4.266 3.960 0.001 0.000 0.312 355 G C -0.630 174.175 174.900 -0.159 0.000 0.911 355 G CA -0.376 44.648 45.100 -0.128 0.000 1.410 355 G HN 0.415 nan 8.290 nan 0.000 0.469 356 F N 1.593 121.568 119.950 0.043 0.000 2.399 356 F HA 0.476 5.004 4.527 0.002 0.000 0.342 356 F C 1.310 177.126 175.800 0.027 0.000 1.106 356 F CA -0.358 57.665 58.000 0.038 0.000 1.196 356 F CB 1.308 40.329 39.000 0.035 0.000 1.163 356 F HN 0.468 nan 8.300 nan 0.000 0.547 357 G N 0.710 109.636 108.800 0.210 0.000 2.606 357 G HA2 0.383 4.344 3.960 0.001 0.000 0.252 357 G HA3 0.383 4.344 3.960 0.001 0.000 0.252 357 G C 0.796 175.751 174.900 0.091 0.000 1.206 357 G CA -0.198 44.967 45.100 0.107 0.000 0.861 357 G HN 0.915 nan 8.290 nan 0.000 0.561 358 A N 0.015 122.807 122.820 -0.048 0.000 1.978 358 A HA -0.089 4.232 4.320 0.001 0.000 0.220 358 A C 1.591 179.105 177.584 -0.117 0.000 1.170 358 A CA 1.446 53.388 52.037 -0.158 0.000 0.636 358 A CB -0.358 18.387 19.000 -0.424 0.000 0.810 358 A HN 0.656 nan 8.150 nan 0.000 0.448 359 H N -1.026 118.153 119.070 0.182 0.000 2.528 359 H HA 0.131 4.687 4.556 0.001 0.000 0.282 359 H C 0.402 175.837 175.328 0.178 0.000 1.097 359 H CA -0.047 56.083 56.048 0.135 0.000 1.121 359 H CB -0.021 29.776 29.762 0.059 0.000 1.590 359 H HN 0.396 nan 8.280 nan 0.000 0.553 360 D N 0.747 121.359 120.400 0.353 0.000 2.149 360 D HA -0.189 4.451 4.640 0.001 0.000 0.194 360 D C 1.771 178.300 176.300 0.381 0.000 1.001 360 D CA 1.620 55.820 54.000 0.333 0.000 0.849 360 D CB -0.181 40.821 40.800 0.335 0.000 0.939 360 D HN 0.776 nan 8.370 nan 0.000 0.449 361 H N -2.434 116.769 119.070 0.222 0.000 2.529 361 H HA 0.260 4.816 4.556 0.001 0.000 0.277 361 H C -0.315 175.216 175.328 0.338 0.000 1.004 361 H CA -0.323 55.919 56.048 0.324 0.000 1.167 361 H CB 0.292 30.064 29.762 0.017 0.000 1.445 361 H HN -0.185 nan 8.280 nan 0.000 0.554 362 D N 1.074 121.359 120.400 -0.192 0.000 2.464 362 D HA 0.076 4.717 4.640 0.001 0.000 0.243 362 D C 0.480 176.791 176.300 0.018 0.000 1.104 362 D CA -0.628 53.285 54.000 -0.145 0.000 0.883 362 D CB 1.019 41.647 40.800 -0.288 0.000 1.050 362 D HN 0.182 nan 8.370 nan 0.000 0.524 363 L N 3.236 124.510 121.223 0.085 0.000 2.456 363 L HA -0.050 4.291 4.340 0.001 0.000 0.224 363 L C 1.984 178.945 176.870 0.152 0.000 1.148 363 L CA 0.621 55.509 54.840 0.080 0.000 0.825 363 L CB -0.343 41.770 42.059 0.089 0.000 0.937 363 L HN 0.452 nan 8.230 nan 0.000 0.450 364 L N -1.445 119.856 121.223 0.129 0.000 2.156 364 L HA -0.067 4.274 4.340 0.001 0.000 0.208 364 L C 1.897 178.796 176.870 0.049 0.000 1.095 364 L CA 1.612 56.520 54.840 0.113 0.000 0.770 364 L CB -0.271 41.825 42.059 0.062 0.000 0.914 364 L HN 0.198 nan 8.230 nan 0.000 0.439 365 L N -0.810 120.395 121.223 -0.029 0.000 2.731 365 L HA 0.141 4.482 4.340 0.001 0.000 0.240 365 L C 1.317 178.166 176.870 -0.035 0.000 1.120 365 L CA 0.087 54.860 54.840 -0.111 0.000 0.913 365 L CB -0.208 41.596 42.059 -0.425 0.000 1.213 365 L HN 0.327 nan 8.230 nan 0.000 0.515 366 N N 0.159 118.889 118.700 0.049 0.000 2.461 366 N HA -0.084 4.657 4.740 0.001 0.000 0.188 366 N C 0.238 175.828 175.510 0.133 0.000 1.134 366 N CA 0.118 53.236 53.050 0.112 0.000 0.878 366 N CB 0.018 38.591 38.487 0.142 0.000 0.972 366 N HN 0.163 nan 8.380 nan 0.000 0.456 372 L N 1.435 122.684 121.223 0.044 0.000 2.334 372 L HA 0.613 4.954 4.340 0.001 0.000 0.277 372 L C -1.764 175.139 176.870 0.056 0.000 1.075 372 L CA -2.133 52.735 54.840 0.048 0.000 0.804 372 L CB 0.981 43.055 42.059 0.024 0.000 1.174 372 L HN 0.301 nan 8.230 nan 0.000 0.438 373 P HA 0.242 nan 4.420 nan 0.000 0.272 373 P C -0.578 176.701 177.300 -0.036 0.000 1.230 373 P CA -0.140 62.986 63.100 0.044 0.000 0.788 373 P CB 0.559 32.297 31.700 0.065 0.000 0.949 374 I N 0.774 121.299 120.570 -0.075 0.000 2.353 374 I HA 0.633 4.803 4.170 0.001 0.000 0.293 374 I C 0.918 176.943 176.117 -0.153 0.000 0.992 374 I CA 0.543 61.791 61.300 -0.087 0.000 1.268 374 I CB 0.839 38.801 38.000 -0.063 0.000 1.387 374 I HN 0.585 nan 8.210 nan 0.000 0.478 375 G N 4.594 113.314 108.800 -0.132 0.000 2.368 375 G HA2 0.030 3.991 3.960 0.001 0.000 0.302 375 G HA3 0.030 3.991 3.960 0.001 0.000 0.302 375 G C -1.502 173.322 174.900 -0.126 0.000 1.329 375 G CA -0.994 44.008 45.100 -0.164 0.000 0.935 375 G HN 0.526 nan 8.290 nan 0.000 0.590 376 E N 0.794 120.914 120.200 -0.132 0.000 2.217 376 E HA 0.325 4.676 4.350 0.001 0.000 0.279 376 E C 0.342 176.903 176.600 -0.067 0.000 1.068 376 E CA -0.191 56.158 56.400 -0.086 0.000 0.882 376 E CB 0.774 30.421 29.700 -0.090 0.000 1.039 376 E HN 0.385 nan 8.360 nan 0.000 0.418 377 R N 3.503 123.985 120.500 -0.029 0.000 2.449 377 R HA 0.295 4.636 4.340 0.001 0.000 0.296 377 R C 0.269 176.599 176.300 0.050 0.000 1.047 377 R CA 0.176 56.279 56.100 0.005 0.000 1.018 377 R CB -0.063 30.245 30.300 0.014 0.000 0.962 377 R HN 0.544 nan 8.270 nan 0.000 0.428 378 I N -0.870 119.750 120.570 0.084 0.000 2.894 378 I HA 0.512 4.683 4.170 0.001 0.000 0.302 378 I C -0.817 175.414 176.117 0.190 0.000 1.188 378 I CA -1.283 60.113 61.300 0.161 0.000 1.014 378 I CB 2.037 40.180 38.000 0.237 0.000 1.242 378 I HN 0.409 nan 8.210 nan 0.000 0.430 379 I N 4.378 125.074 120.570 0.210 0.000 2.392 379 I HA 0.470 4.640 4.170 0.001 0.000 0.295 379 I C -0.622 175.673 176.117 0.298 0.000 0.985 379 I CA -1.059 60.373 61.300 0.219 0.000 1.221 379 I CB 2.043 40.133 38.000 0.151 0.000 1.366 379 I HN 0.316 nan 8.210 nan 0.000 0.467 380 V N 5.807 125.936 119.914 0.358 0.000 2.350 380 V HA 0.780 4.900 4.120 0.001 0.000 0.285 380 V C 0.070 176.390 176.094 0.376 0.000 1.014 380 V CA -0.341 62.219 62.300 0.434 0.000 0.831 380 V CB 1.016 33.159 31.823 0.533 0.000 1.000 380 V HN 0.856 nan 8.190 nan 0.000 0.433 381 A N 3.491 126.404 122.820 0.155 0.000 2.532 381 A HA 1.097 5.418 4.320 0.001 0.000 0.290 381 A C 0.028 177.412 177.584 -0.332 0.000 1.143 381 A CA -0.129 51.771 52.037 -0.228 0.000 0.728 381 A CB 2.229 21.166 19.000 -0.105 0.000 1.317 381 A HN 1.555 nan 8.150 nan 0.000 0.414 382 G N -0.540 107.868 108.800 -0.653 0.000 2.323 382 G HA2 0.512 4.473 3.960 0.001 0.000 0.291 382 G HA3 0.512 4.473 3.960 0.001 0.000 0.291 382 G C -1.603 173.207 174.900 -0.149 0.000 1.278 382 G CA -0.664 44.299 45.100 -0.228 0.000 0.860 382 G HN 0.780 nan 8.290 nan 0.000 0.504 383 R N -0.817 119.647 120.500 -0.060 0.000 2.686 383 R HA 0.659 5.000 4.340 0.001 0.000 0.283 383 R C -1.290 174.971 176.300 -0.065 0.000 0.978 383 R CA -0.615 55.344 56.100 -0.234 0.000 0.897 383 R CB 2.339 32.316 30.300 -0.538 0.000 1.192 383 R HN 0.411 nan 8.270 nan 0.000 0.457 384 V N 5.284 125.169 119.914 -0.049 0.000 2.350 384 V HA 0.385 4.505 4.120 0.001 0.000 0.276 384 V C 0.058 176.120 176.094 -0.054 0.000 1.028 384 V CA -0.499 61.791 62.300 -0.017 0.000 0.860 384 V CB 1.120 32.968 31.823 0.043 0.000 0.990 384 V HN 0.580 nan 8.190 nan 0.000 0.453 385 V N 1.742 121.626 119.914 -0.051 0.000 3.141 385 V HA 0.857 4.977 4.120 0.001 0.000 0.312 385 V C -0.709 175.384 176.094 -0.003 0.000 1.157 385 V CA -0.852 61.429 62.300 -0.032 0.000 1.041 385 V CB 2.340 34.134 31.823 -0.048 0.000 1.071 385 V HN 0.757 nan 8.190 nan 0.000 0.441 386 D N 0.513 120.929 120.400 0.027 0.000 2.478 386 D HA 0.289 4.930 4.640 0.001 0.000 0.263 386 D C 0.752 177.041 176.300 -0.018 0.000 1.153 386 D CA -0.435 53.589 54.000 0.041 0.000 1.038 386 D CB 1.140 42.010 40.800 0.117 0.000 1.120 386 D HN 0.642 nan 8.370 nan 0.000 0.564 387 Q N -1.148 118.592 119.800 -0.099 0.000 2.291 387 Q HA -0.150 4.191 4.340 0.001 0.000 0.206 387 Q C 0.884 176.718 176.000 -0.276 0.000 0.976 387 Q CA 1.248 56.913 55.803 -0.230 0.000 0.875 387 Q CB -0.365 28.171 28.738 -0.337 0.000 0.927 387 Q HN 0.525 nan 8.270 nan 0.000 0.450 388 Y N -0.634 119.656 120.300 -0.016 0.000 2.490 388 Y HA 0.199 4.750 4.550 0.002 0.000 0.281 388 Y C 1.554 177.441 175.900 -0.021 0.000 1.174 388 Y CA 0.463 58.551 58.100 -0.020 0.000 1.295 388 Y CB 0.468 38.916 38.460 -0.020 0.000 1.062 388 Y HN 0.193 nan 8.280 nan 0.000 0.522 389 G N 0.524 109.371 108.800 0.077 0.000 2.141 389 G HA2 -0.306 3.654 3.960 0.001 0.000 0.242 389 G HA3 -0.306 3.654 3.960 0.001 0.000 0.242 389 G C 0.285 175.211 174.900 0.044 0.000 0.982 389 G CA 0.086 45.209 45.100 0.039 0.000 0.662 389 G HN 0.334 nan 8.290 nan 0.000 0.527 390 K N 1.399 121.842 120.400 0.072 0.000 2.174 390 K HA 0.475 4.796 4.320 0.001 0.000 0.275 390 K C -2.070 174.544 176.600 0.023 0.000 1.015 390 K CA -1.787 54.529 56.287 0.048 0.000 0.933 390 K CB 1.505 34.046 32.500 0.069 0.000 1.025 390 K HN 0.107 nan 8.250 nan 0.000 0.463 391 P HA 0.038 nan 4.420 nan 0.000 0.274 391 P C -0.805 176.498 177.300 0.005 0.000 1.231 391 P CA -0.391 62.691 63.100 -0.029 0.000 0.790 391 P CB 0.924 32.594 31.700 -0.051 0.000 0.951 392 V N 4.342 124.259 119.914 0.005 0.000 2.275 392 V HA 0.266 4.386 4.120 0.001 0.000 0.272 392 V C -1.772 174.343 176.094 0.035 0.000 1.028 392 V CA -1.728 60.595 62.300 0.037 0.000 0.810 392 V CB 0.892 32.746 31.823 0.053 0.000 1.043 392 V HN 0.590 nan 8.190 nan 0.000 0.453 393 P HA 0.291 nan 4.420 nan 0.000 0.282 393 P C -0.164 177.168 177.300 0.054 0.000 1.259 393 P CA -0.461 62.664 63.100 0.041 0.000 0.826 393 P CB 0.585 32.307 31.700 0.035 0.000 1.064 394 N N -2.311 116.421 118.700 0.054 0.000 2.714 394 N HA -0.154 4.587 4.740 0.001 0.000 0.252 394 N C -0.357 175.217 175.510 0.107 0.000 1.014 394 N CA 0.631 53.722 53.050 0.068 0.000 0.735 394 N CB -1.411 37.107 38.487 0.052 0.000 0.924 394 N HN 0.465 nan 8.380 nan 0.000 0.540 395 T N 0.363 114.983 114.554 0.111 0.000 2.888 395 T HA 0.528 4.879 4.350 0.001 0.000 0.284 395 T C -0.494 174.303 174.700 0.162 0.000 1.017 395 T CA -0.737 61.455 62.100 0.154 0.000 1.022 395 T CB 1.187 70.127 68.868 0.120 0.000 1.013 395 T HN 0.218 nan 8.240 nan 0.000 0.465 396 L N 5.757 127.110 121.223 0.217 0.000 2.319 396 L HA 0.557 4.898 4.340 0.001 0.000 0.280 396 L C -0.940 175.993 176.870 0.106 0.000 1.099 396 L CA 0.129 55.056 54.840 0.144 0.000 0.828 396 L CB 0.645 42.713 42.059 0.015 0.000 1.150 396 L HN 0.384 nan 8.230 nan 0.000 0.442 397 V N 5.348 125.327 119.914 0.109 0.000 2.350 397 V HA 0.470 4.590 4.120 0.001 0.000 0.285 397 V C -0.282 175.939 176.094 0.213 0.000 1.014 397 V CA -0.673 61.715 62.300 0.146 0.000 0.831 397 V CB 1.249 33.124 31.823 0.088 0.000 1.000 397 V HN 0.774 nan 8.190 nan 0.000 0.433 398 E N 5.016 125.288 120.200 0.121 0.000 2.212 398 E HA 0.829 5.180 4.350 0.001 0.000 0.268 398 E C -0.679 175.846 176.600 -0.124 0.000 0.902 398 E CA -0.834 55.609 56.400 0.071 0.000 0.779 398 E CB 2.439 32.200 29.700 0.101 0.000 1.172 398 E HN 0.736 nan 8.360 nan 0.000 0.409 399 M N 0.624 120.064 119.600 -0.266 0.000 2.470 399 M HA 0.737 5.218 4.480 0.001 0.000 0.285 399 M C -2.006 174.245 176.300 -0.082 0.000 1.213 399 M CA -0.672 54.299 55.300 -0.549 0.000 0.901 399 M CB 1.298 33.047 32.600 -1.419 0.000 1.718 399 M HN 0.579 nan 8.290 nan 0.000 0.469 400 W N 1.232 122.393 121.300 -0.232 0.000 3.167 400 W HA 0.851 5.512 4.660 0.002 0.000 0.324 400 W C -1.919 174.648 176.519 0.079 0.000 1.230 400 W CA -0.401 56.897 57.345 -0.078 0.000 1.184 400 W CB 0.909 30.338 29.460 -0.051 0.000 1.414 400 W HN 1.197 nan 8.180 nan 0.000 0.551 401 Q N 1.778 121.690 119.800 0.188 0.000 2.756 401 Q HA 0.749 5.090 4.340 0.001 0.000 0.295 401 Q C -1.306 174.648 176.000 -0.075 0.000 0.903 401 Q CA -1.125 54.725 55.803 0.080 0.000 0.768 401 Q CB 1.377 30.092 28.738 -0.038 0.000 1.472 401 Q HN 0.973 nan 8.270 nan 0.000 0.416 402 A N 1.130 123.603 122.820 -0.579 0.000 2.249 402 A HA 0.550 4.870 4.320 0.001 0.000 0.281 402 A C -0.106 177.347 177.584 -0.218 0.000 1.127 402 A CA 0.095 51.683 52.037 -0.749 0.000 0.833 402 A CB -0.077 18.282 19.000 -1.069 0.000 1.140 402 A HN 0.852 nan 8.150 nan 0.000 0.502 403 N N -1.124 117.464 118.700 -0.186 0.000 2.431 403 N HA 0.411 5.152 4.740 0.001 0.000 0.289 403 N C 0.879 176.217 175.510 -0.285 0.000 1.277 403 N CA 0.215 53.114 53.050 -0.251 0.000 0.972 403 N CB 0.012 38.425 38.487 -0.123 0.000 1.143 403 N HN 0.608 nan 8.380 nan 0.000 0.578 404 A N -1.339 121.287 122.820 -0.324 0.000 2.024 404 A HA 0.035 4.356 4.320 0.001 0.000 0.220 404 A C 1.786 179.300 177.584 -0.117 0.000 1.164 404 A CA 1.728 53.625 52.037 -0.233 0.000 0.643 404 A CB -1.484 17.379 19.000 -0.228 0.000 0.806 404 A HN 0.817 nan 8.150 nan 0.000 0.451 405 G N -2.401 106.359 108.800 -0.066 0.000 3.042 405 G HA2 0.386 4.346 3.960 0.001 0.000 0.212 405 G HA3 0.386 4.346 3.960 0.001 0.000 0.212 405 G C 1.057 176.059 174.900 0.169 0.000 1.166 405 G CA 0.464 45.586 45.100 0.037 0.000 0.767 405 G HN 1.608 nan 8.290 nan 0.000 0.546 406 G N -0.477 108.369 108.800 0.077 0.000 2.132 406 G HA2 -0.239 3.722 3.960 0.001 0.000 0.234 406 G HA3 -0.239 3.722 3.960 0.001 0.000 0.234 406 G C 0.276 175.197 174.900 0.035 0.000 0.989 406 G CA 0.216 45.396 45.100 0.133 0.000 0.676 406 G HN 0.694 nan 8.290 nan 0.000 0.522 407 R N -0.199 120.297 120.500 -0.006 0.000 2.407 407 R HA 0.707 5.047 4.340 0.001 0.000 0.303 407 R C -0.607 175.623 176.300 -0.118 0.000 0.981 407 R CA -0.792 55.318 56.100 0.016 0.000 0.905 407 R CB 0.352 30.681 30.300 0.049 0.000 1.099 407 R HN 0.155 nan 8.270 nan 0.000 0.459 408 Y N 1.997 122.277 120.300 -0.033 0.000 2.387 408 Y HA 0.404 4.955 4.550 0.001 0.000 0.330 408 Y C 0.665 176.573 175.900 0.013 0.000 1.133 408 Y CA -0.616 57.473 58.100 -0.019 0.000 1.152 408 Y CB 1.565 39.992 38.460 -0.055 0.000 1.215 408 Y HN 0.384 nan 8.280 nan 0.000 0.466 409 R N 3.523 124.127 120.500 0.174 0.000 3.266 409 R HA 0.126 4.467 4.340 0.001 0.000 0.224 409 R C -1.314 175.057 176.300 0.118 0.000 1.525 409 R CA 0.092 56.233 56.100 0.068 0.000 1.364 409 R CB -0.547 29.701 30.300 -0.086 0.000 1.276 409 R HN 0.651 nan 8.270 nan 0.000 0.660 410 H N 1.663 120.753 119.070 0.033 0.000 3.029 410 H HA 0.114 4.671 4.556 0.002 0.000 0.358 410 H C 0.004 175.333 175.328 0.001 0.000 1.129 410 H CA -0.623 55.422 56.048 -0.005 0.000 1.230 410 H CB 1.393 31.126 29.762 -0.048 0.000 1.827 410 H HN 0.313 nan 8.280 nan 0.000 0.530 411 K N 2.572 123.008 120.400 0.061 0.000 2.089 411 K HA -0.200 4.121 4.320 0.001 0.000 0.210 411 K C 1.064 177.790 176.600 0.210 0.000 1.048 411 K CA 2.018 58.367 56.287 0.103 0.000 0.926 411 K CB -0.029 32.473 32.500 0.003 0.000 0.714 411 K HN 0.519 nan 8.250 nan 0.000 0.448 412 N N 0.961 119.917 118.700 0.426 0.000 2.573 412 N HA -0.097 4.644 4.740 0.001 0.000 0.187 412 N C -0.096 175.454 175.510 0.067 0.000 1.107 412 N CA 0.048 53.191 53.050 0.153 0.000 0.918 412 N CB 0.014 38.522 38.487 0.035 0.000 0.966 412 N HN 0.158 nan 8.380 nan 0.000 0.448 413 D N 0.640 121.101 120.400 0.103 0.000 2.365 413 D HA 0.113 4.753 4.640 0.001 0.000 0.237 413 D C 0.320 176.685 176.300 0.108 0.000 1.190 413 D CA -0.286 53.767 54.000 0.087 0.000 0.867 413 D CB 0.522 41.393 40.800 0.119 0.000 1.050 413 D HN -0.111 nan 8.370 nan 0.000 0.491 414 R N 2.908 123.473 120.500 0.108 0.000 2.393 414 R HA 0.060 4.401 4.340 0.001 0.000 0.244 414 R C -0.060 176.331 176.300 0.151 0.000 0.920 414 R CA -0.599 55.565 56.100 0.105 0.000 1.076 414 R CB -1.192 29.156 30.300 0.080 0.000 1.119 414 R HN 0.452 nan 8.270 nan 0.000 0.524 415 Y N 2.862 123.182 120.300 0.034 0.000 2.805 415 Y HA -0.114 4.437 4.550 0.002 0.000 0.337 415 Y C 1.673 177.595 175.900 0.037 0.000 1.252 415 Y CA -0.457 57.665 58.100 0.036 0.000 1.515 415 Y CB 0.763 39.250 38.460 0.044 0.000 1.305 415 Y HN 0.088 nan 8.280 nan 0.000 0.600 416 L N 3.651 124.695 121.223 -0.299 0.000 2.633 416 L HA 0.235 4.576 4.340 0.001 0.000 0.235 416 L C 0.468 177.070 176.870 -0.448 0.000 1.163 416 L CA 0.771 55.423 54.840 -0.313 0.000 0.859 416 L CB -1.195 40.760 42.059 -0.174 0.000 0.973 416 L HN 0.631 nan 8.230 nan 0.000 0.451 417 A N 2.110 124.491 122.820 -0.732 0.000 2.363 417 A HA 0.607 4.928 4.320 0.001 0.000 0.270 417 A C -2.190 175.291 177.584 -0.171 0.000 1.121 417 A CA -1.367 50.425 52.037 -0.408 0.000 0.800 417 A CB -0.209 18.575 19.000 -0.359 0.000 1.052 417 A HN 0.222 nan 8.150 nan 0.000 0.493 418 P HA 0.210 nan 4.420 nan 0.000 0.272 418 P C -0.268 177.015 177.300 -0.029 0.000 1.223 418 P CA -0.110 62.958 63.100 -0.053 0.000 0.784 418 P CB 0.535 32.212 31.700 -0.040 0.000 0.923 419 L N 1.353 122.571 121.223 -0.009 0.000 2.472 419 L HA 0.186 4.527 4.340 0.001 0.000 0.260 419 L C 0.977 177.850 176.870 0.005 0.000 1.209 419 L CA 0.132 54.973 54.840 0.001 0.000 0.817 419 L CB 0.090 42.155 42.059 0.011 0.000 1.106 419 L HN 0.391 nan 8.230 nan 0.000 0.479 420 D N 1.730 122.138 120.400 0.013 0.000 2.381 420 D HA 0.240 4.881 4.640 0.001 0.000 0.235 420 D C -1.856 174.486 176.300 0.070 0.000 1.068 420 D CA -2.170 51.851 54.000 0.036 0.000 0.832 420 D CB 1.895 42.710 40.800 0.025 0.000 1.101 420 D HN 0.086 nan 8.370 nan 0.000 0.515 421 P HA -0.081 nan 4.420 nan 0.000 0.218 421 P C 0.048 177.515 177.300 0.279 0.000 1.146 421 P CA 1.117 64.319 63.100 0.168 0.000 0.813 421 P CB 0.238 32.006 31.700 0.114 0.000 0.778 422 N N -2.642 116.196 118.700 0.230 0.000 2.203 422 N HA 0.145 4.885 4.740 0.001 0.000 0.207 422 N C -0.527 175.182 175.510 0.331 0.000 1.130 422 N CA -0.227 53.001 53.050 0.297 0.000 0.861 422 N CB 0.072 38.668 38.487 0.183 0.000 1.005 422 N HN 0.045 nan 8.380 nan 0.000 0.507 423 F N -0.260 119.656 119.950 -0.057 0.000 2.493 423 F HA 0.577 5.105 4.527 0.001 0.000 0.329 423 F C 1.001 176.387 175.800 -0.690 0.000 1.126 423 F CA -0.981 56.885 58.000 -0.223 0.000 0.937 423 F CB 1.452 40.360 39.000 -0.153 0.000 1.146 423 F HN -0.083 nan 8.300 nan 0.000 0.442 424 G N 1.901 109.987 108.800 -1.191 0.000 2.599 424 G HA2 0.365 4.325 3.960 0.001 0.000 0.210 424 G HA3 0.365 4.325 3.960 0.001 0.000 0.210 424 G C 0.941 175.354 174.900 -0.812 0.000 1.177 424 G CA 0.308 44.755 45.100 -1.088 0.000 0.835 424 G HN 1.673 nan 8.290 nan 0.000 0.575 425 G N -1.427 106.742 108.800 -1.052 0.000 2.135 425 G HA2 -0.030 3.931 3.960 0.001 0.000 0.183 425 G HA3 -0.030 3.931 3.960 0.001 0.000 0.183 425 G C -0.256 174.529 174.900 -0.191 0.000 1.004 425 G CA 0.004 44.736 45.100 -0.612 0.000 0.677 425 G HN 1.017 nan 8.290 nan 0.000 0.512 426 V N -0.297 119.511 119.914 -0.178 0.000 2.656 426 V HA 0.949 5.070 4.120 0.001 0.000 0.307 426 V C 0.581 176.653 176.094 -0.035 0.000 1.051 426 V CA 0.018 62.292 62.300 -0.043 0.000 0.893 426 V CB 1.851 33.667 31.823 -0.012 0.000 0.999 426 V HN 1.145 nan 8.190 nan 0.000 0.426 427 G N 3.638 112.411 108.800 -0.046 0.000 2.690 427 G HA2 0.854 4.815 3.960 0.001 0.000 0.293 427 G HA3 0.854 4.815 3.960 0.001 0.000 0.293 427 G C -1.364 173.642 174.900 0.178 0.000 1.399 427 G CA -0.974 44.170 45.100 0.074 0.000 0.890 427 G HN 0.887 nan 8.290 nan 0.000 0.485 428 R N -1.498 119.289 120.500 0.478 0.000 2.668 428 R HA 0.775 5.116 4.340 0.001 0.000 0.272 428 R C -1.546 174.952 176.300 0.330 0.000 1.019 428 R CA -0.854 55.507 56.100 0.434 0.000 0.894 428 R CB 1.468 31.953 30.300 0.309 0.000 1.228 428 R HN 0.891 nan 8.270 nan 0.000 0.460 429 C N 2.977 122.336 119.300 0.098 0.000 2.891 429 C HA 0.602 5.063 4.460 0.001 0.000 0.342 429 C C -1.368 173.448 174.990 -0.290 0.000 1.126 429 C CA -0.762 58.085 59.018 -0.286 0.000 1.322 429 C CB 1.545 28.962 27.740 -0.538 0.000 1.763 429 C HN 0.926 nan 8.230 nan 0.000 0.491 430 L N 5.427 126.342 121.223 -0.514 0.000 2.292 430 L HA 0.624 4.965 4.340 0.001 0.000 0.284 430 L C 1.064 177.861 176.870 -0.123 0.000 1.065 430 L CA 0.696 55.377 54.840 -0.264 0.000 0.806 430 L CB 1.758 43.618 42.059 -0.331 0.000 1.175 430 L HN 0.953 nan 8.230 nan 0.000 0.431 431 T N 0.388 114.943 114.554 0.002 0.000 2.856 431 T HA 0.291 4.641 4.350 0.001 0.000 0.306 431 T C 0.035 174.752 174.700 0.029 0.000 1.062 431 T CA -0.538 61.592 62.100 0.050 0.000 1.083 431 T CB 0.510 69.431 68.868 0.087 0.000 0.984 431 T HN 0.693 nan 8.240 nan 0.000 0.542 432 D N 0.552 120.985 120.400 0.055 0.000 2.478 432 D HA 0.245 4.886 4.640 0.001 0.000 0.274 432 D C 1.368 177.705 176.300 0.063 0.000 1.234 432 D CA -0.803 53.229 54.000 0.053 0.000 1.069 432 D CB -0.108 40.734 40.800 0.070 0.000 1.113 432 D HN 0.377 nan 8.370 nan 0.000 0.571 433 S N -1.218 114.519 115.700 0.062 0.000 2.402 433 S HA -0.147 4.324 4.470 0.001 0.000 0.233 433 S C 0.965 175.605 174.600 0.065 0.000 1.030 433 S CA 1.229 59.462 58.200 0.056 0.000 1.003 433 S CB -0.289 62.942 63.200 0.051 0.000 0.813 433 S HN 0.497 nan 8.310 nan 0.000 0.477 434 D N -0.432 120.033 120.400 0.108 0.000 2.340 434 D HA 0.234 4.875 4.640 0.001 0.000 0.217 434 D C 1.241 177.516 176.300 -0.042 0.000 1.081 434 D CA 0.508 54.578 54.000 0.117 0.000 0.842 434 D CB 0.476 41.467 40.800 0.318 0.000 0.934 434 D HN 0.463 nan 8.370 nan 0.000 0.511 435 G N 0.816 109.594 108.800 -0.037 0.000 2.143 435 G HA2 -0.297 3.664 3.960 0.001 0.000 0.249 435 G HA3 -0.297 3.664 3.960 0.001 0.000 0.249 435 G C -0.057 174.728 174.900 -0.190 0.000 0.981 435 G CA -0.055 44.974 45.100 -0.117 0.000 0.665 435 G HN 0.292 nan 8.290 nan 0.000 0.528 436 Y N -0.055 120.270 120.300 0.042 0.000 2.320 436 Y HA 0.617 5.168 4.550 0.001 0.000 0.324 436 Y C 0.617 176.544 175.900 0.045 0.000 1.190 436 Y CA -0.390 57.718 58.100 0.013 0.000 1.215 436 Y CB 0.892 39.324 38.460 -0.047 0.000 1.221 436 Y HN 0.434 nan 8.280 nan 0.000 0.486 437 Y N -0.823 119.559 120.300 0.137 0.000 2.609 437 Y HA 0.842 5.393 4.550 0.001 0.000 0.342 437 Y C -0.946 174.957 175.900 0.004 0.000 1.058 437 Y CA -1.439 56.655 58.100 -0.009 0.000 1.055 437 Y CB 1.832 40.279 38.460 -0.021 0.000 1.292 437 Y HN 0.493 nan 8.280 nan 0.000 0.476 438 S N 1.327 116.963 115.700 -0.106 0.000 2.537 438 S HA 0.793 5.264 4.470 0.001 0.000 0.271 438 S C -2.005 172.531 174.600 -0.106 0.000 1.148 438 S CA -0.695 57.461 58.200 -0.073 0.000 0.868 438 S CB 1.111 64.295 63.200 -0.026 0.000 1.115 438 S HN 0.652 nan 8.310 nan 0.000 0.461 439 F N 0.913 121.056 119.950 0.322 0.000 2.588 439 F HA 0.719 5.247 4.527 0.001 0.000 0.314 439 F C 0.239 176.149 175.800 0.185 0.000 1.069 439 F CA -0.732 57.430 58.000 0.269 0.000 0.931 439 F CB 2.187 41.344 39.000 0.261 0.000 1.260 439 F HN 0.744 nan 8.300 nan 0.000 0.465 440 R N 1.373 122.067 120.500 0.322 0.000 2.513 440 R HA 0.703 5.044 4.340 0.001 0.000 0.301 440 R C -1.171 175.248 176.300 0.198 0.000 0.968 440 R CA 0.031 56.251 56.100 0.199 0.000 0.872 440 R CB 2.011 32.372 30.300 0.101 0.000 1.177 440 R HN 0.912 nan 8.270 nan 0.000 0.444 441 T N 2.885 117.552 114.554 0.189 0.000 2.627 441 T HA 0.507 4.858 4.350 0.001 0.000 0.294 441 T C -1.461 173.292 174.700 0.089 0.000 1.230 441 T CA -0.496 61.727 62.100 0.205 0.000 1.084 441 T CB 0.643 69.647 68.868 0.227 0.000 1.693 441 T HN 0.523 nan 8.240 nan 0.000 0.465 442 I N -0.004 120.547 120.570 -0.032 0.000 2.646 442 I HA 0.708 4.878 4.170 0.001 0.000 0.299 442 I C -0.337 175.648 176.117 -0.220 0.000 1.036 442 I CA -1.119 60.068 61.300 -0.187 0.000 1.074 442 I CB 1.499 39.279 38.000 -0.367 0.000 1.258 442 I HN 0.571 nan 8.210 nan 0.000 0.430 443 K N 5.399 125.649 120.400 -0.251 0.000 2.416 443 K HA 0.317 4.638 4.320 0.001 0.000 0.283 443 K C -2.242 174.129 176.600 -0.383 0.000 1.037 443 K CA -1.310 54.734 56.287 -0.406 0.000 0.995 443 K CB 0.443 32.628 32.500 -0.525 0.000 0.938 443 K HN 0.517 nan 8.250 nan 0.000 0.475 444 P HA 0.087 nan 4.420 nan 0.000 0.272 444 P C -0.313 176.848 177.300 -0.232 0.000 1.223 444 P CA -0.379 62.558 63.100 -0.273 0.000 0.784 444 P CB 1.031 32.595 31.700 -0.227 0.000 0.923 445 G N 1.627 110.346 108.800 -0.135 0.000 2.437 445 G HA2 0.547 4.508 3.960 0.001 0.000 0.319 445 G HA3 0.547 4.508 3.960 0.001 0.000 0.319 445 G C -2.675 172.280 174.900 0.091 0.000 1.158 445 G CA -1.560 43.522 45.100 -0.029 0.000 0.899 445 G HN 0.300 nan 8.290 nan 0.000 0.502 446 P HA 0.337 nan 4.420 nan 0.000 0.274 446 P C -1.238 176.272 177.300 0.350 0.000 1.260 446 P CA -0.035 63.168 63.100 0.172 0.000 0.793 446 P CB 0.361 32.167 31.700 0.178 0.000 1.048 447 Y N -3.871 116.588 120.300 0.266 0.000 2.565 447 Y HA 0.589 5.140 4.550 0.002 0.000 0.330 447 Y C -3.202 172.562 175.900 -0.227 0.000 1.150 447 Y CA -3.166 54.916 58.100 -0.031 0.000 1.055 447 Y CB 0.314 38.676 38.460 -0.163 0.000 1.337 447 Y HN 0.170 nan 8.280 nan 0.000 0.457 448 P HA 0.191 nan 4.420 nan 0.000 0.274 448 P C -1.066 176.145 177.300 -0.148 0.000 1.231 448 P CA 0.300 62.813 63.100 -0.978 0.000 0.790 448 P CB 1.054 31.901 31.700 -1.421 0.000 0.951 449 W N 1.554 122.639 121.300 -0.359 0.000 3.296 449 W HA 0.384 5.045 4.660 0.001 0.000 0.314 449 W C -1.187 175.264 176.519 -0.114 0.000 1.238 449 W CA -1.117 56.153 57.345 -0.124 0.000 1.193 449 W CB 0.572 30.037 29.460 0.008 0.000 1.383 449 W HN 0.225 nan 8.180 nan 0.000 0.545 450 R N 3.207 123.652 120.500 -0.092 0.000 2.893 450 R HA 0.099 4.440 4.340 0.001 0.000 0.243 450 R C -0.141 175.943 176.300 -0.359 0.000 1.481 450 R CA 0.160 56.134 56.100 -0.210 0.000 1.250 450 R CB 0.073 30.331 30.300 -0.070 0.000 1.213 450 R HN 0.505 nan 8.270 nan 0.000 0.609 451 N N 0.839 119.135 118.700 -0.674 0.000 2.599 451 N HA 0.171 4.912 4.740 0.001 0.000 0.147 451 N C 0.535 175.806 175.510 -0.398 0.000 1.447 451 N CA 0.244 52.876 53.050 -0.697 0.000 1.107 451 N CB 0.169 37.838 38.487 -1.364 0.000 1.169 451 N HN 0.346 nan 8.380 nan 0.000 0.388 452 G N -0.410 108.157 108.800 -0.387 0.000 2.588 452 G HA2 0.316 4.276 3.960 0.001 0.000 0.281 452 G HA3 0.316 4.276 3.960 0.001 0.000 0.281 452 G C -1.828 172.945 174.900 -0.210 0.000 1.236 452 G CA -0.704 44.268 45.100 -0.214 0.000 0.969 452 G HN 0.373 nan 8.290 nan 0.000 0.504 453 P HA 0.007 nan 4.420 nan 0.000 0.226 453 P C 0.473 177.732 177.300 -0.068 0.000 1.153 453 P CA 0.954 64.001 63.100 -0.090 0.000 0.777 453 P CB 0.374 32.045 31.700 -0.049 0.000 0.794 454 N N -0.336 118.333 118.700 -0.053 0.000 2.646 454 N HA 0.078 4.819 4.740 0.001 0.000 0.296 454 N C -1.402 174.161 175.510 0.087 0.000 1.886 454 N CA -0.188 52.894 53.050 0.053 0.000 0.855 454 N CB -0.188 38.378 38.487 0.132 0.000 1.336 454 N HN -0.271 nan 8.380 nan 0.000 0.496 455 D N 0.235 120.558 120.400 -0.128 0.000 2.210 455 D HA 0.342 4.983 4.640 0.001 0.000 0.249 455 D C -0.664 175.606 176.300 -0.051 0.000 1.078 455 D CA 0.269 54.210 54.000 -0.099 0.000 0.875 455 D CB 0.652 41.173 40.800 -0.466 0.000 1.175 455 D HN 0.214 nan 8.370 nan 0.000 0.440 456 W N 2.112 123.498 121.300 0.143 0.000 2.781 456 W HA 0.320 4.980 4.660 0.001 0.000 0.333 456 W C 0.179 176.736 176.519 0.064 0.000 1.047 456 W CA -0.897 56.527 57.345 0.131 0.000 1.236 456 W CB 1.059 30.530 29.460 0.018 0.000 1.394 456 W HN -0.092 nan 8.180 nan 0.000 0.466 457 R N 2.998 123.482 120.500 -0.027 0.000 2.543 457 R HA 0.286 4.626 4.340 0.001 0.000 0.277 457 R C -2.211 174.049 176.300 -0.067 0.000 1.074 457 R CA -2.013 53.928 56.100 -0.265 0.000 1.076 457 R CB -0.251 29.592 30.300 -0.762 0.000 0.993 457 R HN 0.120 nan 8.270 nan 0.000 0.459 458 P HA 0.059 nan 4.420 nan 0.000 0.272 458 P C -0.606 176.831 177.300 0.228 0.000 1.230 458 P CA -0.348 62.807 63.100 0.091 0.000 0.788 458 P CB 0.430 32.158 31.700 0.048 0.000 0.949 459 A N 2.625 125.551 122.820 0.177 0.000 2.546 459 A HA 0.303 4.624 4.320 0.001 0.000 0.243 459 A C 0.462 178.255 177.584 0.349 0.000 1.063 459 A CA 0.596 52.721 52.037 0.146 0.000 0.757 459 A CB -0.788 18.207 19.000 -0.007 0.000 0.991 459 A HN 0.827 nan 8.150 nan 0.000 0.503 460 H N -0.280 118.874 119.070 0.139 0.000 3.042 460 H HA 0.607 5.163 4.556 0.001 0.000 0.346 460 H C -1.916 173.328 175.328 -0.140 0.000 1.294 460 H CA -1.136 54.857 56.048 -0.092 0.000 1.141 460 H CB 0.848 30.372 29.762 -0.396 0.000 1.872 460 H HN 0.452 nan 8.280 nan 0.000 0.541 461 I N 2.538 122.949 120.570 -0.265 0.000 2.406 461 I HA 0.191 4.362 4.170 0.001 0.000 0.290 461 I C 0.115 176.014 176.117 -0.363 0.000 0.999 461 I CA -0.708 60.439 61.300 -0.254 0.000 1.124 461 I CB 1.569 39.512 38.000 -0.095 0.000 1.289 461 I HN 0.431 nan 8.210 nan 0.000 0.441 462 H N 5.796 124.540 119.070 -0.543 0.000 2.683 462 H HA 0.339 4.896 4.556 0.002 0.000 0.339 462 H C -1.111 173.729 175.328 -0.814 0.000 1.081 462 H CA 0.392 55.896 56.048 -0.906 0.000 1.432 462 H CB 1.145 29.588 29.762 -2.197 0.000 1.462 462 H HN 0.298 nan 8.280 nan 0.000 0.557 463 F N -0.117 119.547 119.950 -0.477 0.000 2.576 463 F HA 0.461 4.990 4.527 0.002 0.000 0.313 463 F C 0.496 176.311 175.800 0.025 0.000 1.078 463 F CA -0.664 57.222 58.000 -0.189 0.000 0.921 463 F CB 2.480 41.431 39.000 -0.083 0.000 1.232 463 F HN 0.557 nan 8.300 nan 0.000 0.459 464 G N 2.713 111.689 108.800 0.294 0.000 2.707 464 G HA2 0.692 4.652 3.960 0.001 0.000 0.299 464 G HA3 0.692 4.652 3.960 0.001 0.000 0.299 464 G C -1.867 173.159 174.900 0.209 0.000 1.442 464 G CA -0.490 44.774 45.100 0.273 0.000 1.009 464 G HN 0.414 nan 8.290 nan 0.000 0.515 465 I N 1.598 122.273 120.570 0.176 0.000 2.498 465 I HA 0.304 4.475 4.170 0.001 0.000 0.290 465 I C 1.220 177.411 176.117 0.122 0.000 1.032 465 I CA -0.679 60.706 61.300 0.142 0.000 1.073 465 I CB 2.329 40.405 38.000 0.126 0.000 1.251 465 I HN 0.542 nan 8.210 nan 0.000 0.426 466 S N 3.580 119.362 115.700 0.136 0.000 2.356 466 S HA 0.454 4.925 4.470 0.001 0.000 0.219 466 S C 1.150 175.819 174.600 0.116 0.000 1.036 466 S CA 0.390 58.688 58.200 0.164 0.000 0.965 466 S CB -0.544 62.843 63.200 0.310 0.000 0.864 466 S HN 1.397 nan 8.310 nan 0.000 0.471 467 G N 2.133 111.001 108.800 0.113 0.000 2.782 467 G HA2 -0.143 3.818 3.960 0.001 0.000 0.228 467 G HA3 -0.143 3.818 3.960 0.001 0.000 0.228 467 G C -2.053 172.887 174.900 0.067 0.000 1.372 467 G CA -0.249 44.897 45.100 0.076 0.000 0.862 467 G HN 0.356 nan 8.290 nan 0.000 0.547 468 P HA 0.129 nan 4.420 nan 0.000 0.226 468 P C 0.815 178.124 177.300 0.016 0.000 1.153 468 P CA 1.922 65.073 63.100 0.085 0.000 0.777 468 P CB 0.070 31.894 31.700 0.207 0.000 0.794 469 S N -1.437 114.186 115.700 -0.127 0.000 2.615 469 S HA 0.337 4.808 4.470 0.001 0.000 0.269 469 S C 0.899 175.393 174.600 -0.178 0.000 1.161 469 S CA -0.727 57.368 58.200 -0.175 0.000 0.817 469 S CB 0.253 63.261 63.200 -0.321 0.000 1.131 469 S HN -0.013 nan 8.310 nan 0.000 0.467 470 I N -1.092 119.405 120.570 -0.121 0.000 2.700 470 I HA 0.152 4.323 4.170 0.001 0.000 0.261 470 I C 2.051 178.092 176.117 -0.127 0.000 1.219 470 I CA 1.328 62.580 61.300 -0.081 0.000 1.463 470 I CB -0.659 37.319 38.000 -0.037 0.000 1.092 470 I HN 0.666 nan 8.210 nan 0.000 0.452 471 A N 1.816 124.491 122.820 -0.242 0.000 2.014 471 A HA -0.109 4.212 4.320 0.001 0.000 0.218 471 A C 2.412 179.831 177.584 -0.275 0.000 1.163 471 A CA 1.913 53.788 52.037 -0.270 0.000 0.652 471 A CB -1.025 17.762 19.000 -0.354 0.000 0.808 471 A HN 0.643 nan 8.150 nan 0.000 0.449 472 T N -2.391 111.962 114.554 -0.336 0.000 3.057 472 T HA 0.123 4.474 4.350 0.001 0.000 0.254 472 T C 0.883 175.545 174.700 -0.063 0.000 1.094 472 T CA 0.491 62.475 62.100 -0.193 0.000 1.088 472 T CB -0.359 68.393 68.868 -0.195 0.000 0.934 472 T HN 0.335 nan 8.240 nan 0.000 0.497 473 K N 1.577 121.947 120.400 -0.050 0.000 2.524 473 K HA 0.315 4.636 4.320 0.001 0.000 0.279 473 K C -0.807 175.814 176.600 0.034 0.000 0.993 473 K CA -0.307 55.991 56.287 0.018 0.000 1.030 473 K CB 0.053 32.574 32.500 0.035 0.000 0.891 473 K HN 0.320 nan 8.250 nan 0.000 0.488 474 L N 5.011 126.278 121.223 0.073 0.000 2.472 474 L HA 0.572 4.913 4.340 0.001 0.000 0.260 474 L C -1.614 175.336 176.870 0.134 0.000 0.963 474 L CA -0.541 54.355 54.840 0.094 0.000 0.829 474 L CB 1.775 43.898 42.059 0.106 0.000 1.348 474 L HN 0.804 nan 8.230 nan 0.000 0.408 475 I N 3.276 123.930 120.570 0.140 0.000 2.465 475 I HA 0.644 4.815 4.170 0.001 0.000 0.291 475 I C -0.157 176.049 176.117 0.150 0.000 1.014 475 I CA -0.102 61.308 61.300 0.183 0.000 1.093 475 I CB 2.121 40.259 38.000 0.229 0.000 1.267 475 I HN 0.699 nan 8.210 nan 0.000 0.431 476 T N 4.413 119.044 114.554 0.129 0.000 2.618 476 T HA 0.525 4.875 4.350 0.001 0.000 0.293 476 T C -1.803 172.849 174.700 -0.081 0.000 1.093 476 T CA -0.461 61.672 62.100 0.055 0.000 1.061 476 T CB 1.752 70.673 68.868 0.088 0.000 1.498 476 T HN 0.596 nan 8.240 nan 0.000 0.494 477 Q N 0.878 120.534 119.800 -0.240 0.000 2.345 477 Q HA 0.577 4.918 4.340 0.001 0.000 0.275 477 Q C -1.464 174.040 176.000 -0.827 0.000 1.063 477 Q CA -0.693 54.762 55.803 -0.580 0.000 0.819 477 Q CB 3.014 31.255 28.738 -0.828 0.000 1.356 477 Q HN 0.637 nan 8.270 nan 0.000 0.418 478 L N 2.211 122.842 121.223 -0.987 0.000 2.289 478 L HA 0.558 4.898 4.340 0.001 0.000 0.285 478 L C -1.652 174.534 176.870 -1.141 0.000 1.049 478 L CA -0.484 53.602 54.840 -1.257 0.000 0.804 478 L CB 0.552 41.742 42.059 -1.449 0.000 1.195 478 L HN 0.613 nan 8.230 nan 0.000 0.428 479 Y N 3.342 123.294 120.300 -0.580 0.000 2.549 479 Y HA 0.520 5.071 4.550 0.002 0.000 0.339 479 Y C -0.676 174.885 175.900 -0.565 0.000 1.053 479 Y CA -0.629 57.235 58.100 -0.394 0.000 1.105 479 Y CB 1.526 39.875 38.460 -0.185 0.000 1.258 479 Y HN 0.355 nan 8.280 nan 0.000 0.478 480 F N 0.414 120.370 119.950 0.010 0.000 2.421 480 F HA 0.272 4.800 4.527 0.001 0.000 0.337 480 F C 0.489 176.322 175.800 0.056 0.000 1.105 480 F CA -1.124 56.834 58.000 -0.071 0.000 1.049 480 F CB 1.179 40.039 39.000 -0.233 0.000 1.139 480 F HN 0.462 nan 8.300 nan 0.000 0.479 481 E N 1.716 122.089 120.200 0.287 0.000 2.608 481 E HA 0.194 4.545 4.350 0.001 0.000 0.259 481 E C 1.188 177.900 176.600 0.186 0.000 0.951 481 E CA 1.183 57.718 56.400 0.225 0.000 0.945 481 E CB 0.185 30.046 29.700 0.268 0.000 0.916 481 E HN 0.924 nan 8.360 nan 0.000 0.477 482 G N 4.095 112.961 108.800 0.111 0.000 2.205 482 G HA2 -0.307 3.654 3.960 0.001 0.000 0.261 482 G HA3 -0.307 3.654 3.960 0.001 0.000 0.261 482 G C 0.100 175.032 174.900 0.053 0.000 0.980 482 G CA 0.214 45.358 45.100 0.073 0.000 0.632 482 G HN 0.737 nan 8.290 nan 0.000 0.533 483 D N 1.667 122.108 120.400 0.068 0.000 2.412 483 D HA 0.239 4.880 4.640 0.001 0.000 0.257 483 D C 0.093 176.392 176.300 -0.002 0.000 1.217 483 D CA -1.080 52.943 54.000 0.038 0.000 0.897 483 D CB 1.162 42.008 40.800 0.076 0.000 1.132 483 D HN 0.258 nan 8.370 nan 0.000 0.493 484 P HA -0.087 nan 4.420 nan 0.000 0.230 484 P C 1.516 178.790 177.300 -0.044 0.000 1.158 484 P CA 0.478 63.558 63.100 -0.033 0.000 0.769 484 P CB 0.352 32.029 31.700 -0.037 0.000 0.807 485 L N -1.160 120.037 121.223 -0.042 0.000 2.418 485 L HA 0.004 4.345 4.340 0.001 0.000 0.218 485 L C 2.573 179.397 176.870 -0.077 0.000 1.125 485 L CA 0.312 55.128 54.840 -0.040 0.000 0.835 485 L CB -0.551 41.500 42.059 -0.012 0.000 0.953 485 L HN -0.139 nan 8.230 nan 0.000 0.454 486 I N 1.081 121.583 120.570 -0.113 0.000 2.091 486 I HA -0.238 3.932 4.170 0.001 0.000 0.239 486 I C -0.336 175.666 176.117 -0.192 0.000 1.061 486 I CA 1.648 62.817 61.300 -0.217 0.000 1.317 486 I CB -1.381 36.491 38.000 -0.212 0.000 1.031 486 I HN 0.242 nan 8.210 nan 0.000 0.401 487 P HA -0.072 nan 4.420 nan 0.000 0.242 487 P C 1.130 178.387 177.300 -0.072 0.000 1.197 487 P CA 1.331 64.373 63.100 -0.096 0.000 0.765 487 P CB -0.012 31.647 31.700 -0.068 0.000 0.936 488 M N -2.155 117.408 119.600 -0.062 0.000 2.367 488 M HA 0.127 4.608 4.480 0.001 0.000 0.256 488 M C 0.859 177.155 176.300 -0.007 0.000 1.091 488 M CA -0.066 55.219 55.300 -0.025 0.000 1.049 488 M CB 0.054 32.653 32.600 -0.002 0.000 1.406 488 M HN -0.129 nan 8.290 nan 0.000 0.498 489 C N 4.211 123.485 119.300 -0.043 0.000 2.482 489 C HA 0.241 4.702 4.460 0.001 0.000 0.378 489 C C -0.983 173.995 174.990 -0.019 0.000 1.284 489 C CA -1.496 57.512 59.018 -0.017 0.000 1.826 489 C CB 0.409 28.074 27.740 -0.125 0.000 2.473 489 C HN 0.251 nan 8.230 nan 0.000 0.562 490 P HA -0.107 nan 4.420 nan 0.000 0.218 490 P C 1.409 178.710 177.300 0.002 0.000 1.148 490 P CA 1.616 64.760 63.100 0.074 0.000 0.822 490 P CB 0.019 31.812 31.700 0.156 0.000 0.784 491 I N -1.311 119.192 120.570 -0.113 0.000 2.233 491 I HA -0.164 4.007 4.170 0.001 0.000 0.243 491 I C 2.273 178.284 176.117 -0.176 0.000 1.093 491 I CA 1.052 62.177 61.300 -0.292 0.000 1.380 491 I CB -0.733 36.936 38.000 -0.551 0.000 1.067 491 I HN -0.191 nan 8.210 nan 0.000 0.413 492 V N 1.233 121.024 119.914 -0.205 0.000 2.255 492 V HA -0.314 3.806 4.120 0.001 0.000 0.247 492 V C 2.229 178.237 176.094 -0.144 0.000 1.051 492 V CA 1.911 64.072 62.300 -0.232 0.000 1.018 492 V CB -0.796 30.788 31.823 -0.398 0.000 0.641 492 V HN 0.403 nan 8.190 nan 0.000 0.445 493 K N 1.066 121.400 120.400 -0.110 0.000 2.520 493 K HA -0.127 4.194 4.320 0.001 0.000 0.197 493 K C 2.140 178.720 176.600 -0.034 0.000 1.043 493 K CA 1.339 57.585 56.287 -0.067 0.000 0.944 493 K CB -0.343 32.131 32.500 -0.042 0.000 0.770 493 K HN 0.694 nan 8.250 nan 0.000 0.480 494 S N 0.704 116.392 115.700 -0.021 0.000 2.474 494 S HA -0.064 4.407 4.470 0.001 0.000 0.235 494 S C 0.875 175.471 174.600 -0.007 0.000 0.997 494 S CA 0.368 58.584 58.200 0.027 0.000 0.949 494 S CB -0.372 62.871 63.200 0.072 0.000 0.766 494 S HN 0.162 nan 8.310 nan 0.000 0.517 495 I N 1.911 122.445 120.570 -0.059 0.000 2.301 495 I HA 0.319 4.490 4.170 0.001 0.000 0.292 495 I C 1.375 177.421 176.117 -0.117 0.000 1.046 495 I CA -0.337 60.894 61.300 -0.115 0.000 1.282 495 I CB 1.221 39.108 38.000 -0.188 0.000 1.409 495 I HN 0.213 nan 8.210 nan 0.000 0.484 496 A N 5.373 128.134 122.820 -0.099 0.000 1.929 496 A HA -0.120 4.201 4.320 0.001 0.000 0.216 496 A C 1.122 178.647 177.584 -0.099 0.000 1.176 496 A CA 0.839 52.833 52.037 -0.072 0.000 0.628 496 A CB -0.369 18.614 19.000 -0.028 0.000 0.816 496 A HN 0.795 nan 8.150 nan 0.000 0.444 497 N N 0.426 119.027 118.700 -0.165 0.000 2.408 497 N HA 0.216 4.957 4.740 0.001 0.000 0.257 497 N C -1.659 173.711 175.510 -0.234 0.000 1.064 497 N CA -1.731 51.216 53.050 -0.171 0.000 0.952 497 N CB 1.465 39.832 38.487 -0.200 0.000 1.093 497 N HN 0.027 nan 8.380 nan 0.000 0.490 498 P HA -0.194 nan 4.420 nan 0.000 0.218 498 P C 0.168 177.392 177.300 -0.128 0.000 1.148 498 P CA 1.411 64.440 63.100 -0.119 0.000 0.822 498 P CB 0.303 31.965 31.700 -0.062 0.000 0.784 499 E N 0.262 120.397 120.200 -0.108 0.000 2.150 499 E HA -0.094 4.256 4.350 0.001 0.000 0.193 499 E C 2.283 178.781 176.600 -0.171 0.000 0.985 499 E CA 1.116 57.500 56.400 -0.028 0.000 0.814 499 E CB -0.480 29.303 29.700 0.140 0.000 0.752 499 E HN 0.229 nan 8.360 nan 0.000 0.466 500 A N 0.943 123.370 122.820 -0.655 0.000 1.929 500 A HA -0.097 4.223 4.320 0.001 0.000 0.216 500 A C 2.468 179.811 177.584 -0.402 0.000 1.176 500 A CA 0.791 52.229 52.037 -0.999 0.000 0.628 500 A CB -0.471 17.487 19.000 -1.737 0.000 0.816 500 A HN 0.108 nan 8.150 nan 0.000 0.444 501 V N 0.248 119.987 119.914 -0.292 0.000 2.392 501 V HA -0.278 3.843 4.120 0.001 0.000 0.249 501 V C 2.690 178.743 176.094 -0.068 0.000 1.059 501 V CA 2.016 64.220 62.300 -0.160 0.000 1.051 501 V CB -0.734 30.993 31.823 -0.159 0.000 0.658 501 V HN 0.544 nan 8.190 nan 0.000 0.455 502 Q N -0.302 119.467 119.800 -0.051 0.000 2.135 502 Q HA -0.257 4.084 4.340 0.001 0.000 0.204 502 Q C 2.238 178.269 176.000 0.052 0.000 0.981 502 Q CA 1.547 57.356 55.803 0.010 0.000 0.856 502 Q CB -0.431 28.321 28.738 0.022 0.000 0.902 502 Q HN 0.682 nan 8.270 nan 0.000 0.425 503 Q N -0.130 119.701 119.800 0.051 0.000 2.291 503 Q HA -0.063 4.278 4.340 0.001 0.000 0.206 503 Q C 1.615 177.698 176.000 0.138 0.000 0.976 503 Q CA 0.632 56.482 55.803 0.078 0.000 0.875 503 Q CB 0.097 28.895 28.738 0.100 0.000 0.927 503 Q HN 0.373 nan 8.270 nan 0.000 0.450 504 L N 0.294 121.618 121.223 0.169 0.000 2.592 504 L HA 0.205 4.545 4.340 0.001 0.000 0.227 504 L C 0.293 177.298 176.870 0.224 0.000 1.127 504 L CA -0.161 54.846 54.840 0.278 0.000 0.884 504 L CB 0.300 42.499 42.059 0.233 0.000 1.065 504 L HN 0.080 nan 8.230 nan 0.000 0.457 505 I N 0.954 121.636 120.570 0.186 0.000 2.304 505 I HA 0.291 4.462 4.170 0.001 0.000 0.291 505 I C 0.631 176.833 176.117 0.141 0.000 1.018 505 I CA -0.357 61.009 61.300 0.110 0.000 1.260 505 I CB 1.292 39.347 38.000 0.092 0.000 1.390 505 I HN -0.045 nan 8.210 nan 0.000 0.475 506 A N 7.847 130.681 122.820 0.022 0.000 2.401 506 A HA 0.434 4.755 4.320 0.001 0.000 0.259 506 A C -0.049 177.707 177.584 0.287 0.000 1.103 506 A CA -0.498 51.627 52.037 0.146 0.000 0.789 506 A CB 0.337 19.282 19.000 -0.091 0.000 1.035 506 A HN 0.577 nan 8.150 nan 0.000 0.491 507 K N 1.801 122.360 120.400 0.266 0.000 2.130 507 K HA 0.338 4.659 4.320 0.001 0.000 0.268 507 K C -0.505 176.099 176.600 0.006 0.000 0.983 507 K CA -0.845 55.544 56.287 0.172 0.000 0.893 507 K CB 1.786 34.338 32.500 0.086 0.000 1.066 507 K HN 0.604 nan 8.250 nan 0.000 0.450 508 L N 2.098 123.220 121.223 -0.167 0.000 2.499 508 L HA -0.010 4.331 4.340 0.001 0.000 0.273 508 L C -0.129 176.572 176.870 -0.282 0.000 1.195 508 L CA 0.832 55.339 54.840 -0.555 0.000 0.882 508 L CB 0.072 41.928 42.059 -0.337 0.000 1.133 508 L HN 0.498 nan 8.230 nan 0.000 0.483 509 D N 4.992 125.215 120.400 -0.296 0.000 2.412 509 D HA 0.170 4.810 4.640 0.001 0.000 0.276 509 D C 0.832 177.071 176.300 -0.101 0.000 1.196 509 D CA -0.349 53.575 54.000 -0.127 0.000 0.905 509 D CB 0.653 41.415 40.800 -0.062 0.000 1.081 509 D HN 0.514 nan 8.370 nan 0.000 0.502 510 M N 1.052 120.600 119.600 -0.086 0.000 2.279 510 M HA -0.110 4.371 4.480 0.001 0.000 0.264 510 M C 1.251 177.527 176.300 -0.039 0.000 1.062 510 M CA 0.827 56.091 55.300 -0.059 0.000 1.099 510 M CB -0.646 31.926 32.600 -0.047 0.000 1.394 510 M HN 0.350 nan 8.290 nan 0.000 0.426 511 N N 0.543 119.222 118.700 -0.035 0.000 2.244 511 N HA -0.144 4.597 4.740 0.001 0.000 0.183 511 N C 1.197 176.692 175.510 -0.025 0.000 1.016 511 N CA 1.037 54.071 53.050 -0.027 0.000 0.866 511 N CB -0.442 38.030 38.487 -0.024 0.000 0.980 511 N HN 0.377 nan 8.380 nan 0.000 0.430 512 N N 0.441 119.126 118.700 -0.025 0.000 2.353 512 N HA 0.141 4.882 4.740 0.001 0.000 0.185 512 N C -0.146 175.361 175.510 -0.005 0.000 1.098 512 N CA -0.153 52.886 53.050 -0.017 0.000 0.872 512 N CB 0.220 38.700 38.487 -0.011 0.000 0.970 512 N HN 0.166 nan 8.380 nan 0.000 0.467 513 A N 0.211 123.026 122.820 -0.010 0.000 2.366 513 A HA 0.317 4.638 4.320 0.001 0.000 0.249 513 A C -0.122 177.464 177.584 0.004 0.000 1.084 513 A CA -0.168 51.869 52.037 0.001 0.000 0.794 513 A CB 0.147 19.140 19.000 -0.011 0.000 1.034 513 A HN 0.235 nan 8.150 nan 0.000 0.491 514 N N 1.599 120.306 118.700 0.012 0.000 2.501 514 N HA 0.398 5.139 4.740 0.001 0.000 0.245 514 N C -2.887 172.628 175.510 0.008 0.000 0.974 514 N CA -1.494 51.562 53.050 0.011 0.000 0.941 514 N CB 1.034 39.532 38.487 0.018 0.000 1.122 514 N HN 0.269 nan 8.380 nan 0.000 0.507 515 P HA -0.004 nan 4.420 nan 0.000 0.264 515 P C 0.433 177.735 177.300 0.003 0.000 1.183 515 P CA 0.176 63.276 63.100 0.001 0.000 0.763 515 P CB 0.397 32.097 31.700 -0.001 0.000 0.807 516 M N -0.470 119.131 119.600 0.002 0.000 2.762 516 M HA -0.244 4.237 4.480 0.001 0.000 0.190 516 M C 0.227 176.530 176.300 0.005 0.000 0.586 516 M CA 1.339 56.640 55.300 0.003 0.000 0.620 516 M CB -2.212 30.390 32.600 0.002 0.000 2.269 516 M HN 0.506 nan 8.290 nan 0.000 0.563 517 D N -0.408 119.997 120.400 0.008 0.000 3.018 517 D HA 0.259 4.900 4.640 0.001 0.000 0.198 517 D C 0.058 176.368 176.300 0.016 0.000 1.474 517 D CA 1.615 55.623 54.000 0.012 0.000 1.429 517 D CB 0.763 41.571 40.800 0.014 0.000 1.289 517 D HN 0.592 nan 8.370 nan 0.000 0.310 518 C N 0.761 120.075 119.300 0.023 0.000 3.170 518 C HA 0.775 5.236 4.460 0.001 0.000 0.319 518 C C 0.024 175.037 174.990 0.040 0.000 1.260 518 C CA -1.292 57.748 59.018 0.035 0.000 1.374 518 C CB 0.346 28.116 27.740 0.050 0.000 1.739 518 C HN 0.345 nan 8.230 nan 0.000 0.479 519 L N 1.701 122.957 121.223 0.056 0.000 2.488 519 L HA 0.788 5.129 4.340 0.001 0.000 0.249 519 L C 0.678 177.600 176.870 0.088 0.000 1.151 519 L CA -0.021 54.849 54.840 0.050 0.000 0.806 519 L CB 1.062 43.159 42.059 0.063 0.000 1.261 519 L HN 1.104 nan 8.230 nan 0.000 0.484 520 A N -0.022 122.819 122.820 0.035 0.000 2.549 520 A HA 0.700 5.021 4.320 0.001 0.000 0.297 520 A C -1.939 175.589 177.584 -0.093 0.000 1.061 520 A CA -0.355 51.728 52.037 0.076 0.000 0.690 520 A CB 1.199 20.226 19.000 0.045 0.000 1.287 520 A HN 0.465 nan 8.150 nan 0.000 0.402 521 Y N 0.004 120.387 120.300 0.139 0.000 2.485 521 Y HA 0.735 5.285 4.550 0.001 0.000 0.345 521 Y C 0.301 176.280 175.900 0.131 0.000 0.998 521 Y CA -0.405 57.783 58.100 0.146 0.000 1.059 521 Y CB 2.301 40.879 38.460 0.196 0.000 1.234 521 Y HN 0.820 nan 8.280 nan 0.000 0.461 522 R N 2.428 123.069 120.500 0.235 0.000 2.494 522 R HA 0.627 4.967 4.340 0.001 0.000 0.305 522 R C -2.333 174.136 176.300 0.282 0.000 0.959 522 R CA -0.491 55.723 56.100 0.190 0.000 0.864 522 R CB 0.766 31.127 30.300 0.101 0.000 1.159 522 R HN 0.559 nan 8.270 nan 0.000 0.446 523 F N 4.265 124.256 119.950 0.069 0.000 2.828 523 F HA 0.403 4.931 4.527 0.001 0.000 0.355 523 F C -1.439 174.405 175.800 0.073 0.000 1.200 523 F CA -0.920 57.097 58.000 0.029 0.000 1.062 523 F CB 1.254 40.230 39.000 -0.041 0.000 1.351 523 F HN 0.570 nan 8.300 nan 0.000 0.504 524 D N 6.059 126.260 120.400 -0.332 0.000 2.225 524 D HA 0.493 5.134 4.640 0.001 0.000 0.249 524 D C -0.289 175.686 176.300 -0.541 0.000 1.052 524 D CA 0.198 54.025 54.000 -0.289 0.000 0.909 524 D CB 2.349 43.059 40.800 -0.150 0.000 1.186 524 D HN 0.410 nan 8.370 nan 0.000 0.431 525 I N 0.905 121.273 120.570 -0.338 0.000 2.509 525 I HA 0.246 4.417 4.170 0.001 0.000 0.293 525 I C -0.544 175.487 176.117 -0.143 0.000 1.020 525 I CA -0.886 60.227 61.300 -0.311 0.000 1.088 525 I CB 2.206 40.072 38.000 -0.224 0.000 1.267 525 I HN -0.067 nan 8.210 nan 0.000 0.430 526 V N 6.814 126.663 119.914 -0.108 0.000 2.378 526 V HA 0.458 4.579 4.120 0.001 0.000 0.288 526 V C 0.037 176.127 176.094 -0.006 0.000 1.016 526 V CA -0.541 61.727 62.300 -0.053 0.000 0.840 526 V CB 1.332 33.120 31.823 -0.059 0.000 0.994 526 V HN 0.477 nan 8.190 nan 0.000 0.431 527 L N 3.782 125.013 121.223 0.014 0.000 2.358 527 L HA 0.611 4.952 4.340 0.001 0.000 0.268 527 L C 0.733 177.639 176.870 0.059 0.000 1.032 527 L CA -1.013 53.856 54.840 0.048 0.000 0.805 527 L CB 1.176 43.269 42.059 0.058 0.000 1.253 527 L HN 0.533 nan 8.230 nan 0.000 0.452 528 R N 0.468 121.020 120.500 0.087 0.000 2.566 528 R HA 0.040 4.381 4.340 0.001 0.000 0.273 528 R C 0.323 176.726 176.300 0.172 0.000 0.981 528 R CA 0.075 56.246 56.100 0.118 0.000 1.091 528 R CB 0.045 30.439 30.300 0.158 0.000 0.924 528 R HN 0.818 nan 8.270 nan 0.000 0.411 529 G N 1.920 110.745 108.800 0.042 0.000 2.380 529 G HA2 -0.050 3.911 3.960 0.001 0.000 0.242 529 G HA3 -0.050 3.911 3.960 0.001 0.000 0.242 529 G C -0.577 174.474 174.900 0.252 0.000 1.298 529 G CA -0.293 44.810 45.100 0.006 0.000 0.878 529 G HN 0.553 nan 8.290 nan 0.000 0.542 530 Q N 0.984 120.958 119.800 0.289 0.000 2.322 530 Q HA 0.502 4.842 4.340 0.001 0.000 0.265 530 Q C 0.166 176.101 176.000 -0.108 0.000 0.985 530 Q CA -0.846 54.898 55.803 -0.100 0.000 0.849 530 Q CB 1.048 29.724 28.738 -0.104 0.000 1.274 530 Q HN 0.784 nan 8.270 nan 0.000 0.449 531 R N 0.160 120.503 120.500 -0.261 0.000 2.867 531 R HA 0.762 5.102 4.340 0.001 0.000 0.268 531 R C -1.037 175.087 176.300 -0.293 0.000 1.014 531 R CA -0.880 55.057 56.100 -0.271 0.000 0.946 531 R CB 0.693 30.855 30.300 -0.229 0.000 1.208 531 R HN 0.347 nan 8.270 nan 0.000 0.477 532 K N 0.438 120.684 120.400 -0.257 0.000 2.154 532 K HA 0.275 4.596 4.320 0.001 0.000 0.264 532 K C 0.228 176.660 176.600 -0.281 0.000 1.008 532 K CA -0.068 56.087 56.287 -0.221 0.000 0.937 532 K CB 0.285 32.686 32.500 -0.164 0.000 1.002 532 K HN 0.772 nan 8.250 nan 0.000 0.469 533 T N -0.113 114.306 114.554 -0.225 0.000 2.918 533 T HA 0.478 4.829 4.350 0.001 0.000 0.302 533 T C -0.017 174.574 174.700 -0.181 0.000 1.045 533 T CA 0.068 62.034 62.100 -0.223 0.000 1.114 533 T CB 0.065 68.867 68.868 -0.110 0.000 0.965 533 T HN 1.094 nan 8.240 nan 0.000 0.540 534 H N -0.650 118.391 119.070 -0.049 0.000 3.029 534 H HA 0.444 5.001 4.556 0.001 0.000 0.358 534 H C -0.483 174.868 175.328 0.039 0.000 1.129 534 H CA -2.667 53.308 56.048 -0.122 0.000 1.230 534 H CB -0.286 29.410 29.762 -0.110 0.000 1.827 534 H HN 0.567 nan 8.280 nan 0.000 0.530 535 F N -0.717 119.328 119.950 0.159 0.000 3.100 535 F HA -0.255 4.273 4.527 0.001 0.000 0.283 535 F C 0.541 176.388 175.800 0.077 0.000 0.900 535 F CA 1.225 59.268 58.000 0.071 0.000 1.010 535 F CB -1.658 37.342 39.000 0.001 0.000 1.029 535 F HN 0.731 nan 8.300 nan 0.000 0.637 536 E N 0.000 120.302 120.200 0.170 0.000 2.725 536 E HA 0.000 4.351 4.350 0.001 0.000 0.291 536 E CA 0.000 56.472 56.400 0.121 0.000 0.976 536 E CB 0.000 29.744 29.700 0.073 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440