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 1ndg_1_B DATA FIRST_RESID 301 DATA SEQUENCE EVQLQESGPS LVKPSQTLSL TcSVTGDSII RDYWSWIRKF PGNKLEYMGY DATA SEQUENCE ISFSGNTFYH PSLKSRISIT RDTSKNQHYL QLSSVTTEDT ATYYcANWDG DATA SEQUENCE TYWGEGTLVT VSAAKTTAPS VYPLAPVCGD TTGSSVTLGc LVKGYFPEPV DATA SEQUENCE TLXTWXXXXN SGSLSSGXVH TFPAVLQSXX DLYTLSSSVT VTSSXTWPXS DATA SEQUENCE QSITXcNVAH PASSTAVDKK I 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 E HA 0.000 nan 4.350 nan 0.000 0.291 301 E C 0.000 176.576 176.600 -0.039 0.000 1.382 301 E CA 0.000 56.401 56.400 0.002 0.000 0.976 301 E CB 0.000 29.701 29.700 0.003 0.000 0.812 302 V N 1.672 121.529 119.914 -0.095 0.000 2.488 302 V HA 0.329 4.449 4.120 0.000 0.000 0.277 302 V C 0.252 176.257 176.094 -0.148 0.000 1.046 302 V CA 0.279 62.438 62.300 -0.236 0.000 0.986 302 V CB 1.011 32.416 31.823 -0.698 0.000 0.989 302 V HN 0.330 nan 8.190 nan 0.000 0.475 303 Q N 4.091 123.834 119.800 -0.095 0.000 2.345 303 Q HA 0.590 4.930 4.340 0.000 0.000 0.275 303 Q C -1.858 174.131 176.000 -0.019 0.000 1.063 303 Q CA -0.959 54.833 55.803 -0.018 0.000 0.819 303 Q CB 2.825 31.565 28.738 0.002 0.000 1.356 303 Q HN 0.460 nan 8.270 nan 0.000 0.418 304 L N 2.240 123.481 121.223 0.029 0.000 2.305 304 L HA 0.395 4.735 4.340 0.000 0.000 0.284 304 L C -0.692 176.185 176.870 0.012 0.000 1.013 304 L CA -0.308 54.533 54.840 0.002 0.000 0.819 304 L CB 1.644 43.735 42.059 0.054 0.000 1.227 304 L HN 0.497 nan 8.230 nan 0.000 0.417 305 Q N 2.220 122.004 119.800 -0.027 0.000 2.341 305 Q HA 0.494 4.834 4.340 0.000 0.000 0.268 305 Q C -1.138 174.860 176.000 -0.004 0.000 1.013 305 Q CA -0.361 55.442 55.803 -0.000 0.000 0.798 305 Q CB 1.410 30.144 28.738 -0.007 0.000 1.253 305 Q HN 0.549 nan 8.270 nan 0.000 0.457 306 E N 1.240 121.465 120.200 0.041 0.000 2.277 306 E HA 0.691 5.041 4.350 0.000 0.000 0.274 306 E C -0.990 175.652 176.600 0.070 0.000 1.022 306 E CA -0.424 56.027 56.400 0.085 0.000 0.853 306 E CB 1.460 31.250 29.700 0.150 0.000 1.086 306 E HN 0.648 nan 8.360 nan 0.000 0.397 307 S N 0.495 116.241 115.700 0.076 0.000 2.537 307 S HA 0.883 5.353 4.470 0.000 0.000 0.271 307 S C -0.368 174.250 174.600 0.030 0.000 1.148 307 S CA -0.457 57.769 58.200 0.043 0.000 0.868 307 S CB 1.912 65.131 63.200 0.032 0.000 1.115 307 S HN 0.830 nan 8.310 nan 0.000 0.461 308 G N 0.852 109.654 108.800 0.002 0.000 2.328 308 G HA2 0.510 4.470 3.960 0.000 0.000 0.299 308 G HA3 0.510 4.470 3.960 0.000 0.000 0.299 308 G C -3.579 171.298 174.900 -0.037 0.000 1.435 308 G CA -0.816 44.267 45.100 -0.027 0.000 0.865 308 G HN 0.701 nan 8.290 nan 0.000 0.601 309 P HA 0.160 nan 4.420 nan 0.000 0.261 309 P C 1.073 178.350 177.300 -0.038 0.000 1.183 309 P CA 0.477 63.554 63.100 -0.038 0.000 0.761 309 P CB 0.944 32.619 31.700 -0.041 0.000 0.785 310 S N 2.683 118.370 115.700 -0.021 0.000 2.527 310 S HA 0.060 4.530 4.470 0.000 0.000 0.222 310 S C 0.449 175.055 174.600 0.011 0.000 0.985 310 S CA 0.056 58.250 58.200 -0.011 0.000 0.921 310 S CB -0.216 62.974 63.200 -0.015 0.000 0.772 310 S HN 0.349 nan 8.310 nan 0.000 0.529 311 L N 1.474 122.708 121.223 0.020 0.000 2.406 311 L HA 0.734 5.074 4.340 0.000 0.000 0.272 311 L C -1.340 175.564 176.870 0.056 0.000 0.980 311 L CA -0.715 54.165 54.840 0.067 0.000 0.831 311 L CB 2.111 44.228 42.059 0.098 0.000 1.253 311 L HN 0.010 nan 8.230 nan 0.000 0.406 312 V N 4.433 124.384 119.914 0.062 0.000 2.735 312 V HA 0.541 4.661 4.120 0.000 0.000 0.310 312 V C -0.246 175.877 176.094 0.049 0.000 1.061 312 V CA -0.953 61.367 62.300 0.033 0.000 0.913 312 V CB 2.267 34.087 31.823 -0.006 0.000 1.005 312 V HN 0.678 nan 8.190 nan 0.000 0.428 313 K N 3.452 123.869 120.400 0.028 0.000 2.118 313 K HA 0.449 4.769 4.320 0.000 0.000 0.264 313 K C -2.625 173.979 176.600 0.007 0.000 1.000 313 K CA -1.657 54.641 56.287 0.018 0.000 0.929 313 K CB 1.009 33.513 32.500 0.006 0.000 1.021 313 K HN 0.360 nan 8.250 nan 0.000 0.463 314 P HA -0.142 nan 4.420 nan 0.000 0.264 314 P C 0.093 177.389 177.300 -0.007 0.000 1.183 314 P CA 0.841 63.940 63.100 -0.001 0.000 0.763 314 P CB 0.600 32.294 31.700 -0.010 0.000 0.807 315 S N -0.195 115.501 115.700 -0.007 0.000 2.596 315 S HA -0.232 4.238 4.470 0.000 0.000 0.260 315 S C 0.388 174.978 174.600 -0.017 0.000 1.282 315 S CA 0.865 59.058 58.200 -0.012 0.000 1.357 315 S CB -2.103 61.089 63.200 -0.014 0.000 1.674 315 S HN 0.560 nan 8.310 nan 0.000 0.641 316 Q N 0.909 120.699 119.800 -0.017 0.000 2.189 316 Q HA 0.610 4.950 4.340 0.000 0.000 0.193 316 Q C -0.287 175.691 176.000 -0.036 0.000 1.034 316 Q CA -0.069 55.719 55.803 -0.025 0.000 1.062 316 Q CB 0.477 29.202 28.738 -0.021 0.000 1.118 316 Q HN 0.412 nan 8.270 nan 0.000 0.569 317 T N 1.234 115.759 114.554 -0.049 0.000 2.797 317 T HA 0.420 4.770 4.350 0.000 0.000 0.279 317 T C -0.751 173.894 174.700 -0.092 0.000 0.991 317 T CA -0.560 61.498 62.100 -0.070 0.000 0.979 317 T CB 0.536 69.358 68.868 -0.076 0.000 0.943 317 T HN 0.329 nan 8.240 nan 0.000 0.444 318 L N 3.028 124.177 121.223 -0.124 0.000 2.292 318 L HA 0.660 5.000 4.340 0.000 0.000 0.284 318 L C -0.522 176.212 176.870 -0.226 0.000 1.065 318 L CA 0.003 54.733 54.840 -0.184 0.000 0.806 318 L CB 0.755 42.669 42.059 -0.241 0.000 1.175 318 L HN 0.555 nan 8.230 nan 0.000 0.431 319 S N 6.076 121.644 115.700 -0.220 0.000 2.557 319 S HA 0.690 5.160 4.470 0.000 0.000 0.291 319 S C -0.835 173.635 174.600 -0.217 0.000 1.116 319 S CA -0.562 57.511 58.200 -0.213 0.000 0.992 319 S CB 1.681 64.796 63.200 -0.141 0.000 1.028 319 S HN 0.541 nan 8.310 nan 0.000 0.484 320 L N 2.048 123.108 121.223 -0.272 0.000 2.401 320 L HA 0.629 4.969 4.340 0.000 0.000 0.266 320 L C -0.529 176.328 176.870 -0.021 0.000 0.991 320 L CA -0.583 54.142 54.840 -0.191 0.000 0.818 320 L CB 2.602 44.462 42.059 -0.333 0.000 1.321 320 L HN 0.512 nan 8.230 nan 0.000 0.413 321 T N 0.630 115.269 114.554 0.142 0.000 2.829 321 T HA 0.267 4.617 4.350 0.000 0.000 0.280 321 T C -0.963 173.795 174.700 0.096 0.000 0.999 321 T CA -0.310 61.895 62.100 0.176 0.000 0.983 321 T CB 1.553 70.544 68.868 0.205 0.000 0.968 321 T HN 0.573 nan 8.240 nan 0.000 0.446 322 c N 3.842 122.346 118.600 -0.160 0.000 2.264 322 c HA 0.612 5.182 4.570 0.000 0.000 0.322 322 c C 0.295 174.147 174.090 -0.397 0.000 1.210 322 c CA -0.487 55.623 56.329 -0.364 0.000 1.539 322 c CB -1.190 40.744 42.510 -0.960 0.000 2.167 322 c HN 0.878 nan 8.230 nan 0.000 0.463 323 S N 4.354 119.920 115.700 -0.223 0.000 2.430 323 S HA 0.442 4.912 4.470 0.000 0.000 0.289 323 S C -0.196 174.287 174.600 -0.196 0.000 1.143 323 S CA -0.405 57.678 58.200 -0.193 0.000 1.067 323 S CB 1.049 64.190 63.200 -0.098 0.000 0.964 323 S HN 0.659 nan 8.310 nan 0.000 0.485 324 V N 4.446 124.209 119.914 -0.251 0.000 2.407 324 V HA 0.590 4.710 4.120 0.000 0.000 0.278 324 V C 0.469 176.480 176.094 -0.137 0.000 1.037 324 V CA -0.574 61.587 62.300 -0.232 0.000 0.900 324 V CB 1.340 32.916 31.823 -0.411 0.000 0.983 324 V HN 0.984 nan 8.190 nan 0.000 0.459 325 T N 0.309 114.805 114.554 -0.095 0.000 2.893 325 T HA 0.680 5.030 4.350 0.000 0.000 0.291 325 T C 0.685 175.348 174.700 -0.063 0.000 1.028 325 T CA -0.033 62.028 62.100 -0.064 0.000 0.995 325 T CB 1.745 70.585 68.868 -0.046 0.000 1.051 325 T HN 1.645 nan 8.240 nan 0.000 0.470 326 G N 0.937 109.710 108.800 -0.045 0.000 2.148 326 G HA2 -0.067 3.893 3.960 0.000 0.000 0.254 326 G HA3 -0.067 3.893 3.960 0.000 0.000 0.254 326 G C -0.278 174.592 174.900 -0.050 0.000 0.981 326 G CA 0.445 45.518 45.100 -0.046 0.000 0.670 326 G HN 1.191 nan 8.290 nan 0.000 0.528 327 D N -1.535 118.849 120.400 -0.028 0.000 2.710 327 D HA 0.580 5.220 4.640 0.000 0.000 0.276 327 D C -0.786 175.544 176.300 0.051 0.000 1.267 327 D CA 0.491 54.502 54.000 0.018 0.000 0.772 327 D CB 0.853 41.664 40.800 0.019 0.000 1.299 327 D HN 0.359 nan 8.370 nan 0.000 0.421 328 S N 1.028 116.798 115.700 0.117 0.000 2.501 328 S HA 0.441 4.911 4.470 0.000 0.000 0.301 328 S C 1.093 175.842 174.600 0.248 0.000 1.096 328 S CA -0.599 57.673 58.200 0.120 0.000 1.063 328 S CB 0.871 64.132 63.200 0.101 0.000 1.042 328 S HN 0.389 nan 8.310 nan 0.000 0.494 329 I N 4.533 125.187 120.570 0.141 0.000 2.208 329 I HA -0.154 4.016 4.170 0.000 0.000 0.245 329 I C 2.055 178.462 176.117 0.484 0.000 1.097 329 I CA 1.326 62.761 61.300 0.225 0.000 1.363 329 I CB -0.542 37.419 38.000 -0.065 0.000 1.051 329 I HN 0.832 nan 8.210 nan 0.000 0.413 330 I N -1.933 118.807 120.570 0.284 0.000 3.083 330 I HA -0.120 4.051 4.170 0.000 0.000 0.273 330 I C 1.711 177.989 176.117 0.267 0.000 1.297 330 I CA 1.002 62.467 61.300 0.274 0.000 1.452 330 I CB -0.580 37.533 38.000 0.188 0.000 1.078 330 I HN 0.078 nan 8.210 nan 0.000 0.484 331 R N 1.024 121.687 120.500 0.271 0.000 2.426 331 R HA 0.246 4.586 4.340 0.000 0.000 0.263 331 R C -0.492 175.880 176.300 0.120 0.000 0.961 331 R CA 0.002 56.206 56.100 0.174 0.000 1.086 331 R CB -0.011 30.374 30.300 0.142 0.000 1.186 331 R HN 0.434 nan 8.270 nan 0.000 0.537 332 D N -2.030 118.462 120.400 0.153 0.000 2.769 332 D HA 0.098 4.738 4.640 0.000 0.000 0.309 332 D C -1.500 174.708 176.300 -0.154 0.000 1.315 332 D CA -0.554 53.346 54.000 -0.167 0.000 0.780 332 D CB 0.908 41.367 40.800 -0.567 0.000 1.312 332 D HN -0.260 nan 8.370 nan 0.000 0.437 333 Y N -0.206 119.728 120.300 -0.611 0.000 2.387 333 Y HA 0.560 5.110 4.550 0.000 0.000 0.330 333 Y C -0.133 175.297 175.900 -0.783 0.000 1.133 333 Y CA -0.898 56.949 58.100 -0.422 0.000 1.152 333 Y CB 0.951 39.197 38.460 -0.356 0.000 1.215 333 Y HN 0.189 nan 8.280 nan 0.000 0.466 334 W N 0.365 121.738 121.300 0.121 0.000 2.819 334 W HA 0.691 5.351 4.660 0.000 0.000 0.337 334 W C -0.645 175.835 176.519 -0.065 0.000 1.077 334 W CA -0.480 56.747 57.345 -0.196 0.000 1.226 334 W CB 1.929 30.891 29.460 -0.832 0.000 1.419 334 W HN 0.255 nan 8.180 nan 0.000 0.502 335 S N 0.721 116.446 115.700 0.042 0.000 2.638 335 S HA 0.616 5.086 4.470 0.000 0.000 0.302 335 S C -1.795 172.680 174.600 -0.208 0.000 1.096 335 S CA -0.805 57.440 58.200 0.074 0.000 0.953 335 S CB 1.459 64.668 63.200 0.014 0.000 1.107 335 S HN 0.417 nan 8.310 nan 0.000 0.503 336 W N 1.246 122.602 121.300 0.093 0.000 2.683 336 W HA 0.689 5.349 4.660 0.000 0.000 0.329 336 W C -1.169 175.320 176.519 -0.049 0.000 1.037 336 W CA -0.325 57.087 57.345 0.112 0.000 1.232 336 W CB 0.953 30.557 29.460 0.240 0.000 1.390 336 W HN 0.347 nan 8.180 nan 0.000 0.465 337 I N 3.964 124.657 120.570 0.205 0.000 2.689 337 I HA 0.534 4.704 4.170 0.000 0.000 0.299 337 I C -0.200 176.045 176.117 0.213 0.000 1.059 337 I CA -1.209 60.164 61.300 0.123 0.000 1.055 337 I CB 1.863 39.927 38.000 0.105 0.000 1.243 337 I HN 0.347 nan 8.210 nan 0.000 0.425 338 R N 4.082 124.571 120.500 -0.018 0.000 2.750 338 R HA 0.674 5.014 4.340 0.000 0.000 0.281 338 R C -1.291 174.796 176.300 -0.355 0.000 0.972 338 R CA -0.970 54.901 56.100 -0.382 0.000 0.912 338 R CB 2.100 31.876 30.300 -0.874 0.000 1.187 338 R HN 0.559 nan 8.270 nan 0.000 0.464 339 K N 3.540 123.746 120.400 -0.323 0.000 2.394 339 K HA 0.282 4.602 4.320 0.000 0.000 0.260 339 K C -1.244 175.205 176.600 -0.252 0.000 0.967 339 K CA -0.612 55.577 56.287 -0.163 0.000 0.855 339 K CB 0.795 33.375 32.500 0.133 0.000 1.101 339 K HN 0.386 nan 8.250 nan 0.000 0.433 340 F N 4.148 124.104 119.950 0.010 0.000 2.403 340 F HA 0.225 4.752 4.527 0.000 0.000 0.320 340 F C -1.096 174.724 175.800 0.034 0.000 1.176 340 F CA -1.898 56.108 58.000 0.011 0.000 1.206 340 F CB 0.222 39.232 39.000 0.016 0.000 1.235 340 F HN 0.570 nan 8.300 nan 0.000 0.565 341 P HA -0.177 nan 4.420 nan 0.000 0.218 341 P C 1.044 178.424 177.300 0.134 0.000 1.150 341 P CA 1.840 65.038 63.100 0.163 0.000 0.841 341 P CB 0.037 31.827 31.700 0.151 0.000 0.784 342 G N -1.554 107.331 108.800 0.142 0.000 3.518 342 G HA2 0.019 3.979 3.960 0.000 0.000 0.273 342 G HA3 0.019 3.979 3.960 0.000 0.000 0.273 342 G C -0.004 174.958 174.900 0.104 0.000 1.199 342 G CA -0.243 44.920 45.100 0.104 0.000 0.899 342 G HN 0.117 nan 8.290 nan 0.000 0.533 343 N N 0.050 118.818 118.700 0.114 0.000 2.780 343 N HA -0.110 4.630 4.740 0.000 0.000 0.248 343 N C -0.547 175.029 175.510 0.111 0.000 1.102 343 N CA 0.872 53.978 53.050 0.093 0.000 0.697 343 N CB -0.436 38.088 38.487 0.061 0.000 1.028 343 N HN 0.312 nan 8.380 nan 0.000 0.554 344 K N 0.977 121.483 120.400 0.175 0.000 2.265 344 K HA 0.465 4.786 4.320 0.000 0.000 0.267 344 K C 0.479 177.210 176.600 0.218 0.000 0.994 344 K CA -0.400 56.018 56.287 0.219 0.000 0.860 344 K CB 1.454 34.132 32.500 0.297 0.000 1.099 344 K HN 0.169 nan 8.250 nan 0.000 0.448 345 L N 1.821 123.137 121.223 0.156 0.000 2.325 345 L HA 0.397 4.737 4.340 0.000 0.000 0.279 345 L C 0.328 177.303 176.870 0.176 0.000 1.054 345 L CA -0.453 54.456 54.840 0.115 0.000 0.804 345 L CB 1.241 43.358 42.059 0.097 0.000 1.200 345 L HN 0.557 nan 8.230 nan 0.000 0.436 346 E N 2.038 122.318 120.200 0.134 0.000 2.246 346 E HA 0.208 4.558 4.350 0.000 0.000 0.266 346 E C -1.789 174.977 176.600 0.275 0.000 0.880 346 E CA -0.720 55.824 56.400 0.241 0.000 0.762 346 E CB 1.727 31.564 29.700 0.228 0.000 1.180 346 E HN 0.462 nan 8.360 nan 0.000 0.416 347 Y N 5.444 125.927 120.300 0.305 0.000 2.452 347 Y HA 0.129 4.679 4.550 0.000 0.000 0.348 347 Y C 1.069 177.223 175.900 0.425 0.000 0.985 347 Y CA 0.110 58.400 58.100 0.315 0.000 1.214 347 Y CB 0.684 39.294 38.460 0.249 0.000 1.136 347 Y HN 0.692 nan 8.280 nan 0.000 0.523 348 M N 3.623 123.480 119.600 0.428 0.000 2.287 348 M HA 0.209 4.689 4.480 0.000 0.000 0.266 348 M C 0.960 177.623 176.300 0.605 0.000 1.079 348 M CA 1.174 56.760 55.300 0.476 0.000 1.146 348 M CB 0.117 32.941 32.600 0.373 0.000 1.374 348 M HN 0.797 nan 8.290 nan 0.000 0.435 349 G N -0.613 108.597 108.800 0.683 0.000 2.320 349 G HA2 0.360 4.320 3.960 0.000 0.000 0.297 349 G HA3 0.360 4.320 3.960 0.000 0.000 0.297 349 G C -2.240 173.127 174.900 0.778 0.000 1.344 349 G CA -0.868 44.665 45.100 0.722 0.000 0.851 349 G HN 0.322 nan 8.290 nan 0.000 0.567 350 Y N -1.532 119.100 120.300 0.554 0.000 2.625 350 Y HA 0.852 5.402 4.550 0.000 0.000 0.338 350 Y C -1.265 174.845 175.900 0.351 0.000 1.123 350 Y CA -1.691 56.690 58.100 0.469 0.000 1.046 350 Y CB 1.780 40.564 38.460 0.541 0.000 1.299 350 Y HN 0.831 nan 8.280 nan 0.000 0.464 351 I N 3.414 124.243 120.570 0.432 0.000 2.466 351 I HA 0.543 4.713 4.170 0.000 0.000 0.289 351 I C -0.348 175.869 176.117 0.167 0.000 1.026 351 I CA -0.553 60.871 61.300 0.206 0.000 1.078 351 I CB 1.664 39.790 38.000 0.209 0.000 1.249 351 I HN 0.977 nan 8.210 nan 0.000 0.429 352 S N 5.665 121.311 115.700 -0.091 0.000 2.652 352 S HA 0.207 4.677 4.470 0.000 0.000 0.267 352 S C 1.031 175.431 174.600 -0.333 0.000 1.201 352 S CA -0.309 57.510 58.200 -0.634 0.000 0.996 352 S CB 0.592 63.282 63.200 -0.850 0.000 1.054 352 S HN 0.711 nan 8.310 nan 0.000 0.561 353 F N 0.683 120.407 119.950 -0.376 0.000 2.216 353 F HA -0.002 4.525 4.527 0.000 0.000 0.300 353 F C 2.108 177.895 175.800 -0.022 0.000 1.085 353 F CA 1.133 59.122 58.000 -0.018 0.000 1.326 353 F CB -1.088 37.974 39.000 0.104 0.000 1.027 353 F HN 0.549 nan 8.300 nan 0.000 0.497 354 S N -0.690 114.197 115.700 -1.355 0.000 2.562 354 S HA 0.383 4.853 4.470 0.000 0.000 0.221 354 S C 1.798 176.142 174.600 -0.426 0.000 0.975 354 S CA 0.302 57.895 58.200 -1.013 0.000 0.918 354 S CB -0.356 62.205 63.200 -1.066 0.000 0.772 354 S HN 1.133 nan 8.310 nan 0.000 0.531 355 G N 1.220 109.839 108.800 -0.302 0.000 2.194 355 G HA2 -0.225 3.735 3.960 0.000 0.000 0.236 355 G HA3 -0.225 3.735 3.960 0.000 0.000 0.236 355 G C -0.104 174.687 174.900 -0.180 0.000 0.987 355 G CA -0.210 44.797 45.100 -0.155 0.000 0.635 355 G HN 0.490 nan 8.290 nan 0.000 0.520 356 N N 1.897 120.442 118.700 -0.259 0.000 2.454 356 N HA 0.388 5.128 4.740 0.000 0.000 0.254 356 N C 0.575 175.860 175.510 -0.377 0.000 1.228 356 N CA 1.438 54.292 53.050 -0.327 0.000 0.900 356 N CB 0.969 39.270 38.487 -0.310 0.000 1.089 356 N HN 0.679 nan 8.380 nan 0.000 0.449 357 T N -1.114 113.066 114.554 -0.622 0.000 2.912 357 T HA 0.707 5.057 4.350 0.000 0.000 0.288 357 T C -0.636 173.321 174.700 -1.239 0.000 1.030 357 T CA -0.714 60.945 62.100 -0.734 0.000 1.020 357 T CB 0.753 69.163 68.868 -0.762 0.000 1.056 357 T HN 0.199 nan 8.240 nan 0.000 0.480 358 F N 1.408 120.858 119.950 -0.833 0.000 2.539 358 F HA 0.558 5.085 4.527 0.000 0.000 0.328 358 F C -1.105 174.488 175.800 -0.345 0.000 1.148 358 F CA -1.095 56.541 58.000 -0.607 0.000 0.940 358 F CB 1.545 40.122 39.000 -0.704 0.000 1.194 358 F HN 0.527 nan 8.300 nan 0.000 0.438 359 Y N 0.691 121.063 120.300 0.120 0.000 2.429 359 Y HA 0.313 4.863 4.550 0.000 0.000 0.342 359 Y C 0.147 176.195 175.900 0.247 0.000 1.004 359 Y CA -1.626 56.588 58.100 0.189 0.000 1.075 359 Y CB 0.959 39.492 38.460 0.121 0.000 1.214 359 Y HN 0.578 nan 8.280 nan 0.000 0.455 360 H N 5.377 124.673 119.070 0.377 0.000 2.899 360 H HA 0.092 4.648 4.556 0.000 0.000 0.303 360 H C -1.450 174.008 175.328 0.217 0.000 1.042 360 H CA -1.747 54.470 56.048 0.282 0.000 1.479 360 H CB 1.187 31.125 29.762 0.293 0.000 1.493 360 H HN 0.405 nan 8.280 nan 0.000 0.534 361 P HA -0.214 nan 4.420 nan 0.000 0.221 361 P C 1.283 178.729 177.300 0.244 0.000 1.145 361 P CA 1.316 64.600 63.100 0.307 0.000 0.795 361 P CB 0.182 32.023 31.700 0.235 0.000 0.775 362 S N -0.017 115.835 115.700 0.254 0.000 2.419 362 S HA -0.090 4.380 4.470 0.000 0.000 0.233 362 S C 1.834 176.439 174.600 0.009 0.000 1.016 362 S CA 0.785 58.985 58.200 -0.001 0.000 0.974 362 S CB -1.479 61.515 63.200 -0.343 0.000 0.786 362 S HN 0.168 nan 8.310 nan 0.000 0.492 363 L N 0.601 121.856 121.223 0.053 0.000 2.612 363 L HA 0.182 4.522 4.340 0.000 0.000 0.230 363 L C 0.730 177.623 176.870 0.039 0.000 1.140 363 L CA -0.343 54.528 54.840 0.051 0.000 0.896 363 L CB -0.532 41.569 42.059 0.070 0.000 1.065 363 L HN 0.098 nan 8.230 nan 0.000 0.447 364 K N 0.025 120.461 120.400 0.059 0.000 1.939 364 K HA -0.303 4.017 4.320 0.000 0.000 0.165 364 K C 0.940 177.555 176.600 0.024 0.000 1.508 364 K CA 1.727 58.041 56.287 0.044 0.000 0.525 364 K CB -1.623 30.891 32.500 0.024 0.000 0.615 364 K HN 0.337 nan 8.250 nan 0.000 0.888 365 S N 1.158 116.857 115.700 -0.002 0.000 2.537 365 S HA 0.283 4.753 4.470 0.000 0.000 0.246 365 S C 0.981 175.535 174.600 -0.076 0.000 1.036 365 S CA -0.313 57.867 58.200 -0.033 0.000 1.041 365 S CB 0.235 63.429 63.200 -0.011 0.000 0.799 365 S HN 0.395 nan 8.310 nan 0.000 0.456 366 R N 0.341 120.794 120.500 -0.079 0.000 2.246 366 R HA 0.402 4.742 4.340 0.000 0.000 0.199 366 R C 0.597 176.808 176.300 -0.149 0.000 0.984 366 R CA 0.247 56.295 56.100 -0.087 0.000 1.015 366 R CB 0.094 30.367 30.300 -0.045 0.000 0.930 366 R HN 0.508 nan 8.270 nan 0.000 0.475 367 I N 0.762 121.184 120.570 -0.247 0.000 2.428 367 I HA 0.162 4.332 4.170 0.000 0.000 0.296 367 I C -0.712 175.016 176.117 -0.648 0.000 0.985 367 I CA -0.333 60.741 61.300 -0.378 0.000 1.260 367 I CB 1.569 39.362 38.000 -0.345 0.000 1.389 367 I HN -0.105 nan 8.210 nan 0.000 0.484 368 S N 7.862 123.324 115.700 -0.397 0.000 2.619 368 S HA 0.610 5.080 4.470 0.000 0.000 0.280 368 S C -1.092 173.528 174.600 0.033 0.000 1.150 368 S CA -0.681 57.394 58.200 -0.208 0.000 0.978 368 S CB 1.095 64.240 63.200 -0.092 0.000 1.041 368 S HN 0.541 nan 8.310 nan 0.000 0.485 369 I N 4.314 125.082 120.570 0.331 0.000 2.436 369 I HA 0.503 4.673 4.170 0.000 0.000 0.289 369 I C 0.133 176.451 176.117 0.334 0.000 1.010 369 I CA -0.412 61.114 61.300 0.376 0.000 1.098 369 I CB 2.345 40.675 38.000 0.550 0.000 1.266 369 I HN 0.868 nan 8.210 nan 0.000 0.434 370 T N 3.105 117.865 114.554 0.343 0.000 2.864 370 T HA 0.811 5.161 4.350 0.000 0.000 0.289 370 T C -0.643 174.283 174.700 0.377 0.000 1.082 370 T CA -1.042 61.246 62.100 0.313 0.000 1.009 370 T CB 2.394 71.422 68.868 0.267 0.000 1.234 370 T HN 0.766 nan 8.240 nan 0.000 0.526 371 R N -0.256 120.423 120.500 0.298 0.000 2.774 371 R HA 0.735 5.075 4.340 0.000 0.000 0.272 371 R C -2.034 174.406 176.300 0.233 0.000 1.000 371 R CA -0.898 55.331 56.100 0.214 0.000 0.906 371 R CB 1.703 32.092 30.300 0.148 0.000 1.227 371 R HN 0.603 nan 8.270 nan 0.000 0.468 372 D N 1.493 121.996 120.400 0.172 0.000 2.421 372 D HA 0.092 4.732 4.640 0.000 0.000 0.254 372 D C 0.542 176.886 176.300 0.074 0.000 1.238 372 D CA -0.405 53.697 54.000 0.170 0.000 0.919 372 D CB 2.006 42.970 40.800 0.273 0.000 1.152 372 D HN 0.706 nan 8.370 nan 0.000 0.552 373 T N -0.168 114.428 114.554 0.070 0.000 2.962 373 T HA -0.150 4.200 4.350 0.000 0.000 0.270 373 T C 1.679 176.403 174.700 0.041 0.000 1.088 373 T CA 1.434 63.566 62.100 0.054 0.000 1.127 373 T CB -0.057 68.852 68.868 0.068 0.000 0.883 373 T HN 0.249 nan 8.240 nan 0.000 0.493 374 S N 1.264 116.991 115.700 0.045 0.000 2.446 374 S HA 0.148 4.618 4.470 0.000 0.000 0.225 374 S C 1.866 176.482 174.600 0.027 0.000 1.016 374 S CA 0.009 58.230 58.200 0.035 0.000 0.943 374 S CB -0.234 62.988 63.200 0.037 0.000 0.786 374 S HN 0.549 nan 8.310 nan 0.000 0.508 375 K N 0.595 121.015 120.400 0.034 0.000 2.367 375 K HA 0.261 4.581 4.320 0.000 0.000 0.194 375 K C -0.203 176.384 176.600 -0.023 0.000 1.027 375 K CA 0.049 56.350 56.287 0.023 0.000 1.075 375 K CB -0.021 32.520 32.500 0.069 0.000 0.845 375 K HN 0.275 nan 8.250 nan 0.000 0.529 376 N N 2.488 121.162 118.700 -0.042 0.000 2.727 376 N HA -0.177 4.563 4.740 0.000 0.000 0.251 376 N C -1.543 173.843 175.510 -0.207 0.000 1.040 376 N CA 0.833 53.819 53.050 -0.107 0.000 0.712 376 N CB -0.690 37.746 38.487 -0.086 0.000 0.912 376 N HN 0.313 nan 8.380 nan 0.000 0.545 377 Q N -0.298 119.355 119.800 -0.245 0.000 2.456 377 Q HA 0.541 4.881 4.340 0.000 0.000 0.284 377 Q C -0.854 174.804 176.000 -0.570 0.000 1.061 377 Q CA -0.996 54.541 55.803 -0.443 0.000 0.799 377 Q CB 2.023 30.498 28.738 -0.438 0.000 1.445 377 Q HN 0.595 nan 8.270 nan 0.000 0.411 378 H N -1.519 117.124 119.070 -0.711 0.000 2.821 378 H HA 0.702 5.258 4.556 0.000 0.000 0.373 378 H C -1.669 173.411 175.328 -0.413 0.000 1.165 378 H CA -0.773 54.988 56.048 -0.480 0.000 1.154 378 H CB 1.054 30.740 29.762 -0.127 0.000 1.765 378 H HN 0.487 nan 8.280 nan 0.000 0.549 379 Y N 1.171 121.669 120.300 0.330 0.000 2.536 379 Y HA 0.460 5.010 4.550 0.000 0.000 0.347 379 Y C -0.985 174.906 175.900 -0.016 0.000 1.000 379 Y CA -1.371 56.816 58.100 0.144 0.000 1.051 379 Y CB 1.964 40.435 38.460 0.018 0.000 1.259 379 Y HN 0.668 nan 8.280 nan 0.000 0.468 380 L N 2.806 123.800 121.223 -0.382 0.000 2.333 380 L HA 0.568 4.908 4.340 0.000 0.000 0.280 380 L C -1.178 175.445 176.870 -0.413 0.000 1.004 380 L CA -0.455 53.953 54.840 -0.720 0.000 0.820 380 L CB 1.551 42.562 42.059 -1.747 0.000 1.247 380 L HN 0.666 nan 8.230 nan 0.000 0.416 381 Q N 4.895 124.537 119.800 -0.262 0.000 2.337 381 Q HA 0.534 4.874 4.340 0.000 0.000 0.270 381 Q C -1.768 174.116 176.000 -0.193 0.000 1.043 381 Q CA -0.824 54.855 55.803 -0.206 0.000 0.794 381 Q CB 2.973 31.629 28.738 -0.138 0.000 1.281 381 Q HN 0.631 nan 8.270 nan 0.000 0.446 382 L N 2.359 123.476 121.223 -0.176 0.000 2.406 382 L HA 0.370 4.710 4.340 0.000 0.000 0.270 382 L C -0.464 176.349 176.870 -0.095 0.000 0.982 382 L CA -0.080 54.686 54.840 -0.124 0.000 0.843 382 L CB 1.717 43.719 42.059 -0.094 0.000 1.225 382 L HN 0.691 nan 8.230 nan 0.000 0.412 383 S N 1.963 117.615 115.700 -0.079 0.000 2.707 383 S HA 0.588 5.058 4.470 0.000 0.000 0.276 383 S C 0.512 175.090 174.600 -0.037 0.000 1.179 383 S CA 0.041 58.205 58.200 -0.060 0.000 0.992 383 S CB 1.168 64.332 63.200 -0.060 0.000 1.030 383 S HN 0.786 nan 8.310 nan 0.000 0.554 384 S N -0.444 115.238 115.700 -0.030 0.000 3.559 384 S HA -0.127 4.343 4.470 0.000 0.000 0.369 384 S C 0.436 175.033 174.600 -0.005 0.000 0.987 384 S CA 0.512 58.702 58.200 -0.017 0.000 1.187 384 S CB -2.806 60.384 63.200 -0.016 0.000 0.914 384 S HN 1.631 nan 8.310 nan 0.000 0.480 385 V N -0.677 119.236 119.914 -0.003 0.000 3.096 385 V HA 0.782 4.902 4.120 0.000 0.000 0.306 385 V C 0.697 176.805 176.094 0.023 0.000 1.088 385 V CA 0.217 62.529 62.300 0.020 0.000 1.129 385 V CB 1.316 33.153 31.823 0.022 0.000 1.014 385 V HN 0.733 nan 8.190 nan 0.000 0.486 386 T N -1.458 113.120 114.554 0.040 0.000 2.838 386 T HA 0.431 4.781 4.350 0.000 0.000 0.292 386 T C 1.062 175.793 174.700 0.052 0.000 1.113 386 T CA 0.077 62.196 62.100 0.031 0.000 1.008 386 T CB 1.056 69.935 68.868 0.019 0.000 1.259 386 T HN 1.232 nan 8.240 nan 0.000 0.520 387 T N -1.302 113.275 114.554 0.038 0.000 2.822 387 T HA -0.137 4.214 4.350 0.000 0.000 0.270 387 T C 1.262 176.010 174.700 0.080 0.000 1.064 387 T CA 1.652 63.785 62.100 0.054 0.000 1.131 387 T CB -0.737 68.145 68.868 0.023 0.000 0.858 387 T HN 0.658 nan 8.240 nan 0.000 0.483 388 E N 1.244 121.481 120.200 0.061 0.000 2.472 388 E HA 0.005 4.355 4.350 0.000 0.000 0.200 388 E C 1.414 178.123 176.600 0.181 0.000 1.046 388 E CA 0.497 56.932 56.400 0.059 0.000 0.871 388 E CB -0.218 29.474 29.700 -0.014 0.000 0.806 388 E HN 0.599 nan 8.360 nan 0.000 0.533 389 D N -0.296 120.230 120.400 0.211 0.000 2.339 389 D HA 0.010 4.650 4.640 0.000 0.000 0.217 389 D C -0.210 176.301 176.300 0.353 0.000 1.050 389 D CA 0.253 54.443 54.000 0.316 0.000 0.856 389 D CB 0.264 41.202 40.800 0.231 0.000 0.922 389 D HN -0.001 nan 8.370 nan 0.000 0.518 390 T N 1.500 116.225 114.554 0.285 0.000 2.817 390 T HA 0.447 4.797 4.350 0.000 0.000 0.295 390 T C 0.195 175.054 174.700 0.264 0.000 0.958 390 T CA 0.024 62.283 62.100 0.265 0.000 1.157 390 T CB 0.967 69.963 68.868 0.212 0.000 0.898 390 T HN 0.133 nan 8.240 nan 0.000 0.536 391 A N 3.242 126.192 122.820 0.216 0.000 2.515 391 A HA 0.645 4.965 4.320 0.000 0.000 0.292 391 A C -0.450 177.097 177.584 -0.061 0.000 1.065 391 A CA -0.997 51.014 52.037 -0.043 0.000 0.641 391 A CB 0.881 19.587 19.000 -0.491 0.000 1.306 391 A HN 0.523 nan 8.150 nan 0.000 0.441 392 T N 1.637 116.066 114.554 -0.208 0.000 2.733 392 T HA 0.553 4.903 4.350 0.000 0.000 0.294 392 T C -1.185 173.239 174.700 -0.461 0.000 0.956 392 T CA 0.551 62.515 62.100 -0.228 0.000 0.987 392 T CB -0.308 68.422 68.868 -0.230 0.000 0.920 392 T HN 0.320 nan 8.240 nan 0.000 0.470 393 Y N 2.479 122.604 120.300 -0.292 0.000 2.323 393 Y HA 0.511 5.061 4.550 0.000 0.000 0.331 393 Y C -0.269 175.525 175.900 -0.178 0.000 1.092 393 Y CA -0.946 57.086 58.100 -0.114 0.000 1.150 393 Y CB 0.880 39.376 38.460 0.060 0.000 1.200 393 Y HN 0.563 nan 8.280 nan 0.000 0.472 394 Y N 1.350 121.885 120.300 0.392 0.000 2.462 394 Y HA 0.576 5.126 4.550 0.000 0.000 0.346 394 Y C -0.068 175.864 175.900 0.053 0.000 0.976 394 Y CA -1.473 56.800 58.100 0.289 0.000 1.044 394 Y CB 1.416 40.119 38.460 0.405 0.000 1.230 394 Y HN 0.724 nan 8.280 nan 0.000 0.455 395 c N 0.612 119.143 118.600 -0.116 0.000 2.470 395 c HA 1.060 5.631 4.570 0.000 0.000 0.341 395 c C -0.042 173.827 174.090 -0.367 0.000 1.190 395 c CA -0.682 55.244 56.329 -0.671 0.000 1.904 395 c CB 0.676 42.486 42.510 -1.166 0.000 2.354 395 c HN 1.129 nan 8.230 nan 0.000 0.509 396 A N 1.734 124.307 122.820 -0.412 0.000 2.566 396 A HA 0.764 5.084 4.320 0.000 0.000 0.290 396 A C -0.965 176.498 177.584 -0.203 0.000 1.071 396 A CA -0.570 51.163 52.037 -0.507 0.000 0.658 396 A CB 0.809 18.891 19.000 -1.531 0.000 1.285 396 A HN 1.240 nan 8.150 nan 0.000 0.427 397 N N -0.700 117.860 118.700 -0.232 0.000 2.493 397 N HA 0.142 4.882 4.740 0.000 0.000 0.275 397 N C 0.493 175.830 175.510 -0.288 0.000 1.186 397 N CA -0.454 52.346 53.050 -0.417 0.000 0.978 397 N CB 0.506 38.712 38.487 -0.468 0.000 1.184 397 N HN 0.909 nan 8.380 nan 0.000 0.487 398 W N 1.041 122.075 121.300 -0.442 0.000 2.364 398 W HA -0.118 4.542 4.660 -0.000 0.000 0.281 398 W C 0.530 176.866 176.519 -0.305 0.000 1.219 398 W CA 1.347 58.494 57.345 -0.331 0.000 1.220 398 W CB 0.014 29.254 29.460 -0.367 0.000 1.127 398 W HN 0.547 nan 8.180 nan 0.000 0.556 399 D N -0.543 119.789 120.400 -0.112 0.000 2.312 399 D HA 0.012 4.652 4.640 0.000 0.000 0.211 399 D C 2.093 178.251 176.300 -0.237 0.000 0.964 399 D CA 1.819 55.703 54.000 -0.194 0.000 0.877 399 D CB -0.704 40.012 40.800 -0.140 0.000 0.924 399 D HN 0.254 nan 8.370 nan 0.000 0.515 400 G N 0.072 108.729 108.800 -0.237 0.000 2.155 400 G HA2 -0.336 3.624 3.960 0.000 0.000 0.257 400 G HA3 -0.336 3.624 3.960 0.000 0.000 0.257 400 G C 1.200 176.143 174.900 0.072 0.000 0.983 400 G CA 1.205 46.253 45.100 -0.086 0.000 0.676 400 G HN 0.441 nan 8.290 nan 0.000 0.528 401 T N -3.435 111.016 114.554 -0.171 0.000 3.057 401 T HA 0.405 4.755 4.350 0.000 0.000 0.254 401 T C 0.559 175.015 174.700 -0.407 0.000 1.094 401 T CA 0.849 62.754 62.100 -0.324 0.000 1.088 401 T CB 0.323 68.840 68.868 -0.585 0.000 0.934 401 T HN 0.427 nan 8.240 nan 0.000 0.497 402 Y N -0.191 120.154 120.300 0.075 0.000 2.361 402 Y HA 0.605 5.155 4.550 0.000 0.000 0.337 402 Y C -1.153 174.763 175.900 0.026 0.000 0.965 402 Y CA -2.451 55.719 58.100 0.117 0.000 1.091 402 Y CB 1.108 39.627 38.460 0.098 0.000 1.182 402 Y HN 0.135 nan 8.280 nan 0.000 0.450 403 W N 1.005 122.415 121.300 0.183 0.000 2.844 403 W HA 0.706 5.366 4.660 -0.000 0.000 0.340 403 W C 0.383 176.979 176.519 0.128 0.000 1.093 403 W CA -1.173 56.239 57.345 0.112 0.000 1.212 403 W CB 1.820 31.291 29.460 0.018 0.000 1.422 403 W HN 0.718 nan 8.180 nan 0.000 0.515 404 G N 1.048 110.053 108.800 0.342 0.000 2.616 404 G HA2 0.166 4.126 3.960 0.000 0.000 0.268 404 G HA3 0.166 4.126 3.960 0.000 0.000 0.268 404 G C 0.839 175.939 174.900 0.333 0.000 1.213 404 G CA -0.241 45.009 45.100 0.250 0.000 0.926 404 G HN 0.592 nan 8.290 nan 0.000 0.523 405 E N -0.185 120.152 120.200 0.229 0.000 2.204 405 E HA 0.125 4.475 4.350 0.000 0.000 0.194 405 E C 1.016 177.770 176.600 0.257 0.000 0.989 405 E CA 0.932 57.460 56.400 0.214 0.000 0.824 405 E CB -0.403 29.372 29.700 0.126 0.000 0.756 405 E HN 1.675 nan 8.360 nan 0.000 0.477 406 G N 0.273 109.187 108.800 0.189 0.000 3.355 406 G HA2 -0.108 3.852 3.960 0.000 0.000 0.686 406 G HA3 -0.108 3.852 3.960 0.000 0.000 0.686 406 G C -0.618 174.232 174.900 -0.083 0.000 1.097 406 G CA -0.149 44.879 45.100 -0.121 0.000 0.881 406 G HN 0.185 nan 8.290 nan 0.000 0.550 407 T N 2.820 117.324 114.554 -0.082 0.000 2.809 407 T HA 0.519 4.869 4.350 0.000 0.000 0.284 407 T C 0.175 174.896 174.700 0.036 0.000 0.992 407 T CA -0.526 61.577 62.100 0.006 0.000 0.957 407 T CB 1.710 70.610 68.868 0.053 0.000 0.942 407 T HN 1.178 nan 8.240 nan 0.000 0.439 408 L N 5.501 126.740 121.223 0.027 0.000 2.369 408 L HA 0.500 4.840 4.340 0.000 0.000 0.279 408 L C -0.747 176.178 176.870 0.092 0.000 1.108 408 L CA 0.044 54.923 54.840 0.067 0.000 0.852 408 L CB 0.202 42.283 42.059 0.037 0.000 1.169 408 L HN 0.423 nan 8.230 nan 0.000 0.452 409 V N 4.906 124.922 119.914 0.171 0.000 2.370 409 V HA 0.421 4.541 4.120 0.000 0.000 0.283 409 V C 0.324 176.509 176.094 0.152 0.000 1.023 409 V CA -0.436 61.921 62.300 0.095 0.000 0.857 409 V CB 1.446 33.230 31.823 -0.065 0.000 0.985 409 V HN 0.852 nan 8.190 nan 0.000 0.443 410 T N 4.775 119.405 114.554 0.127 0.000 2.795 410 T HA 0.503 4.853 4.350 0.000 0.000 0.282 410 T C -0.209 174.591 174.700 0.168 0.000 0.980 410 T CA -0.306 61.901 62.100 0.177 0.000 1.012 410 T CB 1.531 70.528 68.868 0.216 0.000 0.936 410 T HN 0.339 nan 8.240 nan 0.000 0.457 411 V N 3.402 123.414 119.914 0.163 0.000 2.347 411 V HA 0.735 4.855 4.120 0.000 0.000 0.280 411 V C 0.098 176.263 176.094 0.117 0.000 1.021 411 V CA -0.369 62.003 62.300 0.121 0.000 0.847 411 V CB 1.127 33.008 31.823 0.097 0.000 0.990 411 V HN 0.940 nan 8.190 nan 0.000 0.444 412 S N 3.483 119.246 115.700 0.104 0.000 2.552 412 S HA 0.679 5.149 4.470 0.000 0.000 0.272 412 S C 0.258 174.829 174.600 -0.048 0.000 1.150 412 S CA 0.260 58.471 58.200 0.018 0.000 0.849 412 S CB 2.013 65.243 63.200 0.049 0.000 1.113 412 S HN 0.960 nan 8.310 nan 0.000 0.458 413 A N 2.010 124.749 122.820 -0.134 0.000 2.308 413 A HA 0.736 5.056 4.320 0.000 0.000 0.217 413 A C 1.042 178.496 177.584 -0.217 0.000 1.216 413 A CA 0.526 52.489 52.037 -0.124 0.000 0.864 413 A CB -0.639 18.304 19.000 -0.095 0.000 0.902 413 A HN 1.389 nan 8.150 nan 0.000 0.499 414 A N 0.554 123.100 122.820 -0.456 0.000 2.466 414 A HA 0.447 4.767 4.320 0.000 0.000 0.238 414 A C 0.336 177.668 177.584 -0.420 0.000 1.074 414 A CA 0.181 51.821 52.037 -0.661 0.000 0.774 414 A CB 0.154 18.289 19.000 -1.441 0.000 1.015 414 A HN 0.457 nan 8.150 nan 0.000 0.498 415 K N 0.426 120.718 120.400 -0.180 0.000 2.166 415 K HA 0.416 4.736 4.320 0.000 0.000 0.245 415 K C -0.281 176.459 176.600 0.234 0.000 0.967 415 K CA -0.531 55.789 56.287 0.054 0.000 0.863 415 K CB 1.382 33.901 32.500 0.032 0.000 1.107 415 K HN 0.695 nan 8.250 nan 0.000 0.436 416 T N 2.157 116.891 114.554 0.300 0.000 2.905 416 T HA 0.014 4.364 4.350 0.000 0.000 0.299 416 T C -0.273 174.594 174.700 0.278 0.000 1.024 416 T CA 0.537 62.840 62.100 0.339 0.000 1.151 416 T CB 0.035 69.021 68.868 0.196 0.000 0.987 416 T HN 0.442 nan 8.240 nan 0.000 0.535 417 T N 2.651 117.420 114.554 0.359 0.000 2.991 417 T HA 0.591 4.941 4.350 0.000 0.000 0.303 417 T C 0.010 174.870 174.700 0.267 0.000 1.015 417 T CA -0.732 61.519 62.100 0.251 0.000 1.007 417 T CB 1.498 70.480 68.868 0.189 0.000 1.034 417 T HN 0.760 nan 8.240 nan 0.000 0.446 418 A N 5.094 128.033 122.820 0.200 0.000 2.407 418 A HA 0.656 4.976 4.320 0.000 0.000 0.248 418 A C -2.080 175.528 177.584 0.041 0.000 1.082 418 A CA -1.132 51.001 52.037 0.161 0.000 0.785 418 A CB -0.224 18.849 19.000 0.121 0.000 1.020 418 A HN 0.550 nan 8.150 nan 0.000 0.489 419 P HA 0.251 nan 4.420 nan 0.000 0.276 419 P C -0.531 176.701 177.300 -0.113 0.000 1.244 419 P CA -0.264 62.799 63.100 -0.061 0.000 0.801 419 P CB 1.151 32.730 31.700 -0.201 0.000 1.006 420 S N 0.255 115.849 115.700 -0.176 0.000 2.489 420 S HA 0.396 4.866 4.470 0.000 0.000 0.291 420 S C -0.220 174.030 174.600 -0.583 0.000 1.151 420 S CA -0.583 57.383 58.200 -0.389 0.000 1.082 420 S CB 0.787 63.710 63.200 -0.461 0.000 1.019 420 S HN 0.201 nan 8.310 nan 0.000 0.492 421 V N 4.726 124.306 119.914 -0.557 0.000 2.378 421 V HA 0.414 4.534 4.120 0.000 0.000 0.288 421 V C -1.446 174.436 176.094 -0.354 0.000 1.016 421 V CA -0.646 61.413 62.300 -0.402 0.000 0.840 421 V CB 0.508 32.198 31.823 -0.221 0.000 0.994 421 V HN 0.768 nan 8.190 nan 0.000 0.431 422 Y N 6.263 126.571 120.300 0.013 0.000 2.377 422 Y HA 0.566 5.116 4.550 0.000 0.000 0.339 422 Y C -2.113 173.810 175.900 0.039 0.000 1.011 422 Y CA -3.382 54.734 58.100 0.028 0.000 1.093 422 Y CB 1.702 40.182 38.460 0.033 0.000 1.201 422 Y HN 0.408 nan 8.280 nan 0.000 0.455 423 P HA 0.265 nan 4.420 nan 0.000 0.280 423 P C -1.012 176.374 177.300 0.143 0.000 1.244 423 P CA -0.165 63.034 63.100 0.165 0.000 0.784 423 P CB 1.492 33.283 31.700 0.151 0.000 0.913 424 L N 2.749 124.049 121.223 0.128 0.000 2.294 424 L HA 0.705 5.045 4.340 0.000 0.000 0.283 424 L C 0.292 177.166 176.870 0.007 0.000 1.015 424 L CA -0.552 54.334 54.840 0.077 0.000 0.831 424 L CB 1.456 43.568 42.059 0.088 0.000 1.217 424 L HN 0.432 nan 8.230 nan 0.000 0.420 425 A N 4.849 127.670 122.820 0.002 0.000 2.498 425 A HA 0.897 5.217 4.320 0.000 0.000 0.298 425 A C -2.568 175.019 177.584 0.005 0.000 1.075 425 A CA -1.327 50.682 52.037 -0.047 0.000 0.714 425 A CB 1.229 20.257 19.000 0.047 0.000 1.299 425 A HN 0.495 nan 8.150 nan 0.000 0.407 426 P HA 0.069 nan 4.420 nan 0.000 0.261 426 P C 1.235 178.579 177.300 0.073 0.000 1.173 426 P CA -0.025 63.103 63.100 0.046 0.000 0.760 426 P CB 0.364 32.113 31.700 0.081 0.000 0.783 427 V N 3.194 123.137 119.914 0.048 0.000 2.226 427 V HA -0.328 3.792 4.120 0.000 0.000 0.254 427 V C 2.235 178.363 176.094 0.056 0.000 1.065 427 V CA 2.549 64.876 62.300 0.044 0.000 1.039 427 V CB -1.501 30.340 31.823 0.029 0.000 0.653 427 V HN 0.672 nan 8.190 nan 0.000 0.450 428 C N 0.749 120.084 119.300 0.058 0.000 2.551 428 C HA 0.480 4.940 4.460 0.000 0.000 0.284 428 C C 2.066 177.103 174.990 0.079 0.000 1.329 428 C CA -0.044 59.008 59.018 0.057 0.000 1.683 428 C CB -1.413 26.354 27.740 0.044 0.000 1.730 428 C HN 0.987 nan 8.230 nan 0.000 0.591 429 G N 1.629 110.502 108.800 0.121 0.000 2.186 429 G HA2 -0.260 3.700 3.960 0.000 0.000 0.266 429 G HA3 -0.260 3.700 3.960 0.000 0.000 0.266 429 G C -0.255 174.747 174.900 0.170 0.000 0.982 429 G CA 0.957 46.167 45.100 0.184 0.000 0.670 429 G HN 0.573 nan 8.290 nan 0.000 0.533 430 D N 0.508 120.987 120.400 0.132 0.000 2.185 430 D HA 0.607 5.247 4.640 0.000 0.000 0.247 430 D C 0.877 177.257 176.300 0.133 0.000 1.027 430 D CA 0.434 54.495 54.000 0.103 0.000 0.861 430 D CB 1.211 42.046 40.800 0.059 0.000 1.202 430 D HN 0.294 nan 8.370 nan 0.000 0.453 431 T N -0.461 114.174 114.554 0.134 0.000 2.928 431 T HA 0.692 5.042 4.350 0.000 0.000 0.284 431 T C -0.071 174.675 174.700 0.076 0.000 1.008 431 T CA -0.719 61.460 62.100 0.131 0.000 1.057 431 T CB 1.309 70.278 68.868 0.168 0.000 1.018 431 T HN 0.364 nan 8.240 nan 0.000 0.493 432 T N -1.288 113.302 114.554 0.060 0.000 2.965 432 T HA 0.713 5.063 4.350 0.000 0.000 0.306 432 T C 0.325 175.045 174.700 0.033 0.000 0.991 432 T CA -0.088 62.036 62.100 0.040 0.000 1.001 432 T CB 0.607 69.494 68.868 0.032 0.000 0.984 432 T HN 1.951 nan 8.240 nan 0.000 0.446 433 G N 1.974 110.792 108.800 0.029 0.000 2.483 433 G HA2 -0.033 3.927 3.960 0.000 0.000 0.521 433 G HA3 -0.033 3.927 3.960 0.000 0.000 0.521 433 G C 0.489 175.404 174.900 0.025 0.000 1.278 433 G CA -0.235 44.879 45.100 0.023 0.000 0.965 433 G HN 0.904 nan 8.290 nan 0.000 0.504 434 S N -0.402 115.310 115.700 0.020 0.000 2.489 434 S HA 0.334 4.804 4.470 0.000 0.000 0.228 434 S C 1.278 175.892 174.600 0.022 0.000 0.995 434 S CA 1.538 59.749 58.200 0.019 0.000 0.934 434 S CB -0.267 62.941 63.200 0.013 0.000 0.771 434 S HN 1.822 nan 8.310 nan 0.000 0.522 435 S N -0.319 115.394 115.700 0.021 0.000 2.661 435 S HA 0.777 5.247 4.470 0.000 0.000 0.285 435 S C -1.070 173.542 174.600 0.020 0.000 1.138 435 S CA -0.780 57.430 58.200 0.016 0.000 0.855 435 S CB 2.058 65.257 63.200 -0.001 0.000 1.136 435 S HN 0.046 nan 8.310 nan 0.000 0.484 436 V N 0.981 120.897 119.914 0.003 0.000 2.733 436 V HA 0.696 4.816 4.120 0.000 0.000 0.306 436 V C -1.139 174.888 176.094 -0.111 0.000 1.084 436 V CA -0.100 62.188 62.300 -0.020 0.000 0.905 436 V CB 2.082 33.938 31.823 0.054 0.000 1.010 436 V HN 1.139 nan 8.190 nan 0.000 0.424 437 T N 7.949 122.427 114.554 -0.127 0.000 2.771 437 T HA 0.658 5.008 4.350 0.000 0.000 0.281 437 T C -0.725 173.828 174.700 -0.246 0.000 0.982 437 T CA -0.365 61.635 62.100 -0.166 0.000 0.978 437 T CB 0.986 69.807 68.868 -0.079 0.000 0.930 437 T HN 0.436 nan 8.240 nan 0.000 0.447 438 L N 1.878 122.892 121.223 -0.349 0.000 2.271 438 L HA 0.953 5.293 4.340 0.000 0.000 0.265 438 L C 0.689 177.438 176.870 -0.202 0.000 1.013 438 L CA -0.631 53.986 54.840 -0.371 0.000 0.820 438 L CB 1.540 43.239 42.059 -0.600 0.000 1.352 438 L HN 0.843 nan 8.230 nan 0.000 0.443 439 G N -1.010 107.797 108.800 0.011 0.000 2.682 439 G HA2 0.536 4.496 3.960 0.000 0.000 0.290 439 G HA3 0.536 4.496 3.960 0.000 0.000 0.290 439 G C -2.107 173.056 174.900 0.439 0.000 1.425 439 G CA -0.347 44.913 45.100 0.266 0.000 0.807 439 G HN 0.626 nan 8.290 nan 0.000 0.482 440 c N 0.257 119.095 118.600 0.396 0.000 2.535 440 c HA 0.745 5.315 4.570 0.000 0.000 0.319 440 c C -1.206 172.967 174.090 0.138 0.000 1.171 440 c CA -0.691 55.747 56.329 0.182 0.000 1.394 440 c CB 0.475 42.933 42.510 -0.087 0.000 1.990 440 c HN 0.807 nan 8.230 nan 0.000 0.466 441 L N 6.960 128.258 121.223 0.124 0.000 2.298 441 L HA 0.688 5.028 4.340 0.000 0.000 0.284 441 L C -0.666 176.238 176.870 0.057 0.000 1.013 441 L CA 0.031 54.952 54.840 0.135 0.000 0.824 441 L CB 1.536 43.722 42.059 0.212 0.000 1.221 441 L HN 0.524 nan 8.230 nan 0.000 0.418 442 V N 5.668 125.612 119.914 0.050 0.000 2.304 442 V HA 0.439 4.559 4.120 0.000 0.000 0.269 442 V C 0.092 176.274 176.094 0.147 0.000 1.036 442 V CA -0.613 61.687 62.300 0.000 0.000 0.840 442 V CB 0.727 32.512 31.823 -0.064 0.000 1.036 442 V HN 0.730 nan 8.190 nan 0.000 0.466 443 K N 3.161 123.605 120.400 0.074 0.000 2.259 443 K HA 0.647 4.967 4.320 0.000 0.000 0.252 443 K C 0.702 177.376 176.600 0.122 0.000 0.936 443 K CA 0.090 56.460 56.287 0.137 0.000 0.810 443 K CB 1.699 34.302 32.500 0.172 0.000 1.143 443 K HN 0.872 nan 8.250 nan 0.000 0.427 444 G N 3.139 111.996 108.800 0.095 0.000 2.256 444 G HA2 -0.265 3.695 3.960 0.000 0.000 0.272 444 G HA3 -0.265 3.695 3.960 0.000 0.000 0.272 444 G C -0.800 174.160 174.900 0.101 0.000 1.076 444 G CA 0.879 46.012 45.100 0.055 0.000 0.882 444 G HN 0.632 nan 8.290 nan 0.000 0.497 445 Y N -2.097 118.221 120.300 0.030 0.000 2.528 445 Y HA 0.890 5.440 4.550 0.000 0.000 0.335 445 Y C -0.473 175.568 175.900 0.235 0.000 1.093 445 Y CA -3.195 54.882 58.100 -0.039 0.000 1.134 445 Y CB 1.554 39.783 38.460 -0.384 0.000 1.253 445 Y HN 0.472 nan 8.280 nan 0.000 0.478 446 F N 3.358 123.444 119.950 0.227 0.000 2.654 446 F HA 0.578 5.105 4.527 0.000 0.000 0.314 446 F C -3.020 173.044 175.800 0.439 0.000 1.116 446 F CA -1.943 56.248 58.000 0.319 0.000 1.017 446 F CB 2.233 41.330 39.000 0.163 0.000 1.285 446 F HN 0.468 nan 8.300 nan 0.000 0.448 447 P HA 0.288 nan 4.420 nan 0.000 0.321 447 P C -1.046 176.200 177.300 -0.091 0.000 1.304 447 P CA -0.249 62.339 63.100 -0.853 0.000 0.759 447 P CB 1.344 32.498 31.700 -0.909 0.000 1.385 448 E N -0.047 119.972 120.200 -0.302 0.000 2.371 448 E HA 0.299 4.649 4.350 0.000 0.000 0.257 448 E C -1.741 174.821 176.600 -0.063 0.000 1.134 448 E CA -1.227 55.090 56.400 -0.139 0.000 0.919 448 E CB -0.095 29.365 29.700 -0.400 0.000 1.025 448 E HN 0.472 nan 8.360 nan 0.000 0.438 449 P HA 0.340 nan 4.420 nan 0.000 0.310 449 P C -1.187 176.123 177.300 0.016 0.000 1.292 449 P CA -0.570 62.533 63.100 0.005 0.000 0.861 449 P CB 1.291 32.966 31.700 -0.042 0.000 1.337 450 V N -3.668 116.176 119.914 -0.116 0.000 2.962 450 V HA 0.808 4.928 4.120 0.000 0.000 0.313 450 V C -0.300 175.703 176.094 -0.152 0.000 1.099 450 V CA -0.748 61.424 62.300 -0.213 0.000 0.971 450 V CB 1.132 32.613 31.823 -0.570 0.000 1.028 450 V HN 0.767 nan 8.190 nan 0.000 0.430 451 T N 2.159 116.632 114.554 -0.135 0.000 2.797 451 T HA 0.801 5.151 4.350 0.000 0.000 0.279 451 T C -0.631 173.980 174.700 -0.148 0.000 0.991 451 T CA -0.487 61.546 62.100 -0.112 0.000 0.979 451 T CB 1.671 70.488 68.868 -0.085 0.000 0.943 451 T HN 1.039 nan 8.240 nan 0.000 0.444 461 S N -0.600 115.126 115.700 0.044 0.000 3.319 461 S HA -0.209 4.261 4.470 0.000 0.000 0.319 461 S C 1.315 175.931 174.600 0.026 0.000 1.236 461 S CA 2.081 60.291 58.200 0.017 0.000 0.964 461 S CB -1.209 62.001 63.200 0.016 0.000 1.040 461 S HN 1.108 nan 8.310 nan 0.000 0.620 462 G N -0.869 107.963 108.800 0.054 0.000 2.238 462 G HA2 -0.280 3.680 3.960 0.000 0.000 0.217 462 G HA3 -0.280 3.680 3.960 0.000 0.000 0.217 462 G C 0.730 175.666 174.900 0.060 0.000 0.996 462 G CA 0.536 45.669 45.100 0.054 0.000 0.632 462 G HN 0.786 nan 8.290 nan 0.000 0.503 463 S N -0.597 115.140 115.700 0.062 0.000 2.507 463 S HA 0.180 4.650 4.470 0.000 0.000 0.235 463 S C 0.636 175.271 174.600 0.059 0.000 0.988 463 S CA 1.105 59.337 58.200 0.053 0.000 0.944 463 S CB 0.036 63.266 63.200 0.050 0.000 0.762 463 S HN 0.675 nan 8.310 nan 0.000 0.526 464 L N 1.829 123.107 121.223 0.090 0.000 2.337 464 L HA 0.428 4.768 4.340 0.000 0.000 0.269 464 L C 0.597 177.518 176.870 0.085 0.000 1.018 464 L CA -0.037 54.848 54.840 0.076 0.000 0.876 464 L CB 0.948 43.068 42.059 0.101 0.000 1.236 464 L HN 0.017 nan 8.230 nan 0.000 0.436 465 S N 0.032 115.753 115.700 0.034 0.000 2.559 465 S HA 0.315 4.785 4.470 0.000 0.000 0.226 465 S C 0.616 175.202 174.600 -0.023 0.000 1.030 465 S CA -0.262 57.955 58.200 0.028 0.000 0.956 465 S CB 0.119 63.333 63.200 0.023 0.000 0.900 465 S HN 0.468 nan 8.310 nan 0.000 0.510 466 S N 1.405 117.075 115.700 -0.051 0.000 2.646 466 S HA 0.735 5.205 4.470 0.000 0.000 0.276 466 S C 0.800 175.319 174.600 -0.135 0.000 1.222 466 S CA 0.004 58.155 58.200 -0.082 0.000 1.014 466 S CB 0.698 63.861 63.200 -0.063 0.000 0.991 466 S HN 1.153 nan 8.310 nan 0.000 0.533 470 H N 1.959 121.000 119.070 -0.048 0.000 2.970 470 H HA 0.520 5.076 4.556 0.000 0.000 0.315 470 H C -0.680 174.488 175.328 -0.268 0.000 0.992 470 H CA -0.305 55.602 56.048 -0.235 0.000 1.363 470 H CB 2.127 31.730 29.762 -0.266 0.000 1.532 470 H HN 0.600 nan 8.280 nan 0.000 0.514 471 T N 5.274 119.732 114.554 -0.161 0.000 2.756 471 T HA 0.316 4.666 4.350 0.000 0.000 0.290 471 T C 0.194 174.779 174.700 -0.192 0.000 0.985 471 T CA -0.484 61.589 62.100 -0.044 0.000 0.955 471 T CB 0.050 68.940 68.868 0.037 0.000 0.930 471 T HN 0.150 nan 8.240 nan 0.000 0.451 472 F N 3.463 123.481 119.950 0.113 0.000 2.371 472 F HA 0.432 4.959 4.527 0.000 0.000 0.329 472 F C -1.790 174.061 175.800 0.084 0.000 1.107 472 F CA -2.689 55.365 58.000 0.089 0.000 1.137 472 F CB -0.081 38.965 39.000 0.077 0.000 1.214 472 F HN 0.315 nan 8.300 nan 0.000 0.536 473 P HA 0.145 nan 4.420 nan 0.000 0.266 473 P C -0.800 176.616 177.300 0.194 0.000 1.195 473 P CA -0.184 63.016 63.100 0.167 0.000 0.768 473 P CB 0.460 32.243 31.700 0.138 0.000 0.838 474 A N 2.865 125.792 122.820 0.178 0.000 2.425 474 A HA 0.445 4.765 4.320 0.000 0.000 0.242 474 A C 0.252 177.970 177.584 0.223 0.000 1.077 474 A CA -0.088 52.080 52.037 0.219 0.000 0.781 474 A CB -0.155 18.980 19.000 0.225 0.000 1.020 474 A HN 0.467 nan 8.150 nan 0.000 0.494 475 V N -0.014 120.023 119.914 0.204 0.000 2.960 475 V HA 0.748 4.868 4.120 0.000 0.000 0.315 475 V C -0.433 175.715 176.094 0.091 0.000 1.087 475 V CA -1.168 61.220 62.300 0.146 0.000 0.982 475 V CB 1.508 33.381 31.823 0.084 0.000 1.039 475 V HN 0.798 nan 8.190 nan 0.000 0.437 476 L N 2.611 123.834 121.223 -0.001 0.000 2.281 476 L HA 0.541 4.881 4.340 0.000 0.000 0.285 476 L C -0.031 176.768 176.870 -0.120 0.000 1.074 476 L CA 0.503 55.238 54.840 -0.174 0.000 0.817 476 L CB 0.853 42.802 42.059 -0.182 0.000 1.168 476 L HN 0.999 nan 8.230 nan 0.000 0.434 477 Q N 4.192 123.904 119.800 -0.147 0.000 2.337 477 Q HA 0.490 4.830 4.340 0.000 0.000 0.264 477 Q C -0.235 175.701 176.000 -0.106 0.000 1.007 477 Q CA -0.113 55.636 55.803 -0.090 0.000 0.727 477 Q CB 1.042 29.752 28.738 -0.046 0.000 1.256 477 Q HN 0.884 nan 8.270 nan 0.000 0.467 482 L N 0.712 121.765 121.223 -0.283 0.000 2.322 482 L HA 0.496 4.836 4.340 0.000 0.000 0.269 482 L C -0.499 176.126 176.870 -0.409 0.000 1.012 482 L CA -1.020 53.661 54.840 -0.264 0.000 0.815 482 L CB 1.054 43.043 42.059 -0.117 0.000 1.295 482 L HN -0.219 nan 8.230 nan 0.000 0.438 483 Y N -0.339 119.760 120.300 -0.336 0.000 2.301 483 Y HA 0.428 4.978 4.550 0.000 0.000 0.325 483 Y C 0.320 175.932 175.900 -0.480 0.000 1.203 483 Y CA -0.245 57.528 58.100 -0.545 0.000 1.255 483 Y CB 1.654 39.489 38.460 -1.042 0.000 1.232 483 Y HN 0.376 nan 8.280 nan 0.000 0.501 484 T N 4.432 118.990 114.554 0.007 0.000 2.921 484 T HA 0.583 4.933 4.350 0.000 0.000 0.297 484 T C -1.462 173.380 174.700 0.236 0.000 1.013 484 T CA -0.682 61.508 62.100 0.149 0.000 0.990 484 T CB 1.080 70.003 68.868 0.093 0.000 1.023 484 T HN 0.573 nan 8.240 nan 0.000 0.447 485 L N 2.529 123.933 121.223 0.302 0.000 2.393 485 L HA 0.917 5.257 4.340 0.000 0.000 0.260 485 L C -0.860 176.129 176.870 0.198 0.000 1.002 485 L CA -0.456 54.538 54.840 0.257 0.000 0.818 485 L CB 2.091 44.322 42.059 0.285 0.000 1.369 485 L HN 0.792 nan 8.230 nan 0.000 0.412 486 S N 1.475 117.311 115.700 0.227 0.000 2.595 486 S HA 0.816 5.286 4.470 0.000 0.000 0.281 486 S C -1.005 173.827 174.600 0.387 0.000 1.117 486 S CA -0.610 57.731 58.200 0.234 0.000 0.873 486 S CB 1.843 65.130 63.200 0.146 0.000 1.108 486 S HN 0.765 nan 8.310 nan 0.000 0.477 487 S N 0.858 116.788 115.700 0.384 0.000 2.548 487 S HA 0.738 5.208 4.470 0.000 0.000 0.276 487 S C -0.915 174.012 174.600 0.545 0.000 1.129 487 S CA -0.423 58.068 58.200 0.485 0.000 0.931 487 S CB 1.300 64.745 63.200 0.409 0.000 1.068 487 S HN 1.468 nan 8.310 nan 0.000 0.480 488 S N 2.679 118.659 115.700 0.466 0.000 2.501 488 S HA 0.836 5.306 4.470 0.000 0.000 0.301 488 S C -0.817 173.770 174.600 -0.022 0.000 1.096 488 S CA -0.735 57.611 58.200 0.243 0.000 1.063 488 S CB 1.570 64.940 63.200 0.282 0.000 1.042 488 S HN 1.010 nan 8.310 nan 0.000 0.494 489 V N 2.263 121.945 119.914 -0.386 0.000 2.638 489 V HA 0.680 4.800 4.120 0.000 0.000 0.306 489 V C -0.918 174.918 176.094 -0.430 0.000 1.052 489 V CA -0.099 61.821 62.300 -0.633 0.000 0.885 489 V CB 2.104 33.035 31.823 -1.487 0.000 0.999 489 V HN 1.128 nan 8.190 nan 0.000 0.424 490 T N 6.491 120.875 114.554 -0.284 0.000 2.797 490 T HA 0.716 5.066 4.350 0.000 0.000 0.279 490 T C -0.465 174.136 174.700 -0.165 0.000 0.991 490 T CA -0.281 61.707 62.100 -0.186 0.000 0.979 490 T CB 1.359 70.170 68.868 -0.096 0.000 0.943 490 T HN 1.076 nan 8.240 nan 0.000 0.444 491 V N 0.396 120.232 119.914 -0.130 0.000 3.160 491 V HA 0.867 4.987 4.120 0.000 0.000 0.310 491 V C 0.287 176.369 176.094 -0.020 0.000 1.181 491 V CA -1.316 60.940 62.300 -0.073 0.000 1.047 491 V CB 1.385 33.171 31.823 -0.061 0.000 1.068 491 V HN 0.902 nan 8.190 nan 0.000 0.441 492 T N -0.633 113.922 114.554 0.003 0.000 2.926 492 T HA 0.194 4.544 4.350 0.000 0.000 0.307 492 T C 1.150 175.882 174.700 0.053 0.000 1.059 492 T CA 0.552 62.665 62.100 0.020 0.000 1.122 492 T CB 0.883 69.761 68.868 0.017 0.000 0.972 492 T HN 0.897 nan 8.240 nan 0.000 0.545 493 S N 1.692 117.425 115.700 0.056 0.000 2.419 493 S HA -0.061 4.409 4.470 0.000 0.000 0.235 493 S C 1.488 176.133 174.600 0.076 0.000 1.019 493 S CA 0.927 59.176 58.200 0.083 0.000 0.982 493 S CB -0.561 62.676 63.200 0.061 0.000 0.789 493 S HN 1.002 nan 8.310 nan 0.000 0.490 497 W N 4.420 125.711 121.300 -0.015 0.000 2.915 497 W HA 0.652 5.312 4.660 0.000 0.000 0.337 497 W C -2.861 173.656 176.519 -0.004 0.000 1.102 497 W CA -1.923 55.417 57.345 -0.009 0.000 1.224 497 W CB 1.617 31.065 29.460 -0.019 0.000 1.416 497 W HN -0.156 nan 8.180 nan 0.000 0.503 501 Q N 1.690 121.480 119.800 -0.016 0.000 2.301 501 Q HA 0.684 5.024 4.340 0.000 0.000 0.267 501 Q C -0.695 175.373 176.000 0.114 0.000 1.035 501 Q CA -0.244 55.587 55.803 0.045 0.000 0.856 501 Q CB 1.942 30.726 28.738 0.075 0.000 1.337 501 Q HN 0.270 nan 8.270 nan 0.000 0.450 502 S N 3.056 118.826 115.700 0.116 0.000 2.549 502 S HA 0.374 4.844 4.470 0.000 0.000 0.279 502 S C -0.366 174.377 174.600 0.238 0.000 1.321 502 S CA -0.318 57.989 58.200 0.178 0.000 1.054 502 S CB 0.128 63.400 63.200 0.121 0.000 0.899 502 S HN 0.512 nan 8.310 nan 0.000 0.497 503 I N 4.219 124.980 120.570 0.320 0.000 2.447 503 I HA 0.316 4.486 4.170 0.000 0.000 0.287 503 I C 0.035 176.333 176.117 0.302 0.000 1.023 503 I CA -0.408 61.060 61.300 0.282 0.000 1.083 503 I CB 2.196 40.309 38.000 0.189 0.000 1.245 503 I HN 0.577 nan 8.210 nan 0.000 0.434 507 N N 3.617 122.109 118.700 -0.346 0.000 2.417 507 N HA 0.692 5.432 4.740 0.000 0.000 0.274 507 N C -1.060 174.307 175.510 -0.238 0.000 0.987 507 N CA -0.570 52.351 53.050 -0.214 0.000 0.912 507 N CB 1.978 40.380 38.487 -0.142 0.000 1.177 507 N HN 0.470 nan 8.380 nan 0.000 0.490 508 V N 1.057 120.854 119.914 -0.195 0.000 2.531 508 V HA 0.806 4.926 4.120 0.000 0.000 0.301 508 V C -0.446 175.564 176.094 -0.140 0.000 1.034 508 V CA -0.824 61.359 62.300 -0.196 0.000 0.865 508 V CB 1.399 33.086 31.823 -0.227 0.000 0.995 508 V HN 0.797 nan 8.190 nan 0.000 0.424 509 A N 3.018 125.763 122.820 -0.125 0.000 2.342 509 A HA 0.746 5.066 4.320 0.000 0.000 0.323 509 A C -0.631 176.929 177.584 -0.040 0.000 1.125 509 A CA -0.483 51.508 52.037 -0.075 0.000 0.785 509 A CB 0.859 19.817 19.000 -0.071 0.000 1.221 509 A HN 1.004 nan 8.150 nan 0.000 0.463 510 H N 4.110 123.100 119.070 -0.135 0.000 2.716 510 H HA 0.267 4.823 4.556 0.000 0.000 0.260 510 H C -2.304 172.979 175.328 -0.076 0.000 1.280 510 H CA -1.858 54.112 56.048 -0.131 0.000 1.506 510 H CB 1.497 31.182 29.762 -0.129 0.000 1.514 510 H HN 0.390 nan 8.280 nan 0.000 0.502 511 P HA -0.235 nan 4.420 nan 0.000 0.217 511 P C 1.475 178.609 177.300 -0.277 0.000 1.158 511 P CA 2.320 65.302 63.100 -0.197 0.000 0.887 511 P CB 0.178 31.790 31.700 -0.146 0.000 0.792 512 A N -0.366 122.174 122.820 -0.467 0.000 1.986 512 A HA -0.202 4.118 4.320 0.000 0.000 0.220 512 A C 2.081 179.499 177.584 -0.276 0.000 1.171 512 A CA 2.406 54.214 52.037 -0.382 0.000 0.640 512 A CB -1.385 17.358 19.000 -0.430 0.000 0.811 512 A HN 0.390 nan 8.150 nan 0.000 0.451 513 S N -2.298 113.204 115.700 -0.330 0.000 2.568 513 S HA 0.312 4.782 4.470 0.000 0.000 0.232 513 S C 0.517 175.101 174.600 -0.027 0.000 0.975 513 S CA 0.674 58.842 58.200 -0.053 0.000 0.949 513 S CB -0.243 63.058 63.200 0.168 0.000 0.829 513 S HN 0.790 nan 8.310 nan 0.000 0.479 514 S N 1.414 117.071 115.700 -0.072 0.000 3.581 514 S HA -0.143 4.327 4.470 0.000 0.000 0.354 514 S C 0.367 174.958 174.600 -0.017 0.000 1.059 514 S CA 1.049 59.224 58.200 -0.042 0.000 1.060 514 S CB -2.607 60.576 63.200 -0.027 0.000 0.908 514 S HN 1.154 nan 8.310 nan 0.000 0.475 515 T N -2.106 112.446 114.554 -0.002 0.000 2.887 515 T HA 0.855 5.205 4.350 0.000 0.000 0.288 515 T C -0.557 174.140 174.700 -0.006 0.000 1.021 515 T CA -0.302 61.804 62.100 0.011 0.000 1.000 515 T CB 2.381 71.275 68.868 0.043 0.000 1.034 515 T HN 1.077 nan 8.240 nan 0.000 0.467 516 A N 1.843 124.651 122.820 -0.021 0.000 2.437 516 A HA 0.742 5.062 4.320 0.000 0.000 0.293 516 A C -0.499 177.059 177.584 -0.044 0.000 1.038 516 A CA -0.741 51.272 52.037 -0.040 0.000 0.708 516 A CB 1.287 20.264 19.000 -0.038 0.000 1.251 516 A HN 1.871 nan 8.150 nan 0.000 0.409 517 V N -0.754 119.121 119.914 -0.066 0.000 2.789 517 V HA 0.822 4.942 4.120 0.000 0.000 0.311 517 V C -1.387 174.660 176.094 -0.078 0.000 1.073 517 V CA -0.908 61.353 62.300 -0.064 0.000 0.921 517 V CB 2.182 33.960 31.823 -0.074 0.000 1.009 517 V HN 0.671 nan 8.190 nan 0.000 0.426 518 D N 2.458 122.826 120.400 -0.053 0.000 2.391 518 D HA 0.590 5.230 4.640 0.000 0.000 0.245 518 D C -0.828 175.455 176.300 -0.028 0.000 1.069 518 D CA -0.341 53.629 54.000 -0.049 0.000 0.831 518 D CB 2.373 43.159 40.800 -0.023 0.000 1.204 518 D HN 0.580 nan 8.370 nan 0.000 0.503 519 K N 1.469 121.848 120.400 -0.035 0.000 2.483 519 K HA 0.206 4.526 4.320 0.000 0.000 0.256 519 K C -0.505 176.133 176.600 0.062 0.000 0.961 519 K CA -0.658 55.635 56.287 0.010 0.000 0.873 519 K CB 1.392 33.889 32.500 -0.006 0.000 1.107 519 K HN 0.135 nan 8.250 nan 0.000 0.432 520 K N 5.248 125.704 120.400 0.094 0.000 2.322 520 K HA 0.197 4.517 4.320 0.000 0.000 0.283 520 K C 0.061 176.771 176.600 0.183 0.000 1.042 520 K CA -0.517 55.858 56.287 0.146 0.000 0.958 520 K CB 0.502 33.080 32.500 0.130 0.000 0.984 520 K HN 0.426 nan 8.250 nan 0.000 0.473 521 I N 0.000 120.718 120.570 0.246 0.000 2.984 521 I HA 0.000 4.170 4.170 0.000 0.000 0.288 521 I CA 0.000 61.451 61.300 0.252 0.000 1.566 521 I CB 0.000 38.088 38.000 0.146 0.000 1.214 521 I HN 0.000 nan 8.210 nan 0.000 0.494