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 3krd_1_E DATA FIRST_RESID 301 DATA SEQUENCE TTIVALKYPG GVVMAGDRRS TQGNMISGRD VRKVYITDDY TATGIAGTAA DATA SEQUENCE VAVEFARLYA VELEHYEKLE GVPLTFAGKI NRLAIMVRGN LAAAMQGLLA DATA SEQUENCE LPLLAGYDIH ASDPQSAGRI VSFDAAGGWN IEEEGYQAVG SGSLFAKSSM DATA SEQUENCE KKLYSQVTDG DSGLRVAVEA LYDAADDDSA TGGPDLVRGI FPTAVIIDAD DATA SEQUENCE GAVDVPESRI AELARAIIES RS 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 T HA 0.000 nan 4.350 nan 0.000 0.228 301 T C 0.000 174.733 174.700 0.055 0.000 1.109 301 T CA 0.000 62.123 62.100 0.038 0.000 1.349 301 T CB 0.000 68.889 68.868 0.035 0.000 0.612 302 T N 2.835 117.424 114.554 0.058 0.000 3.032 302 T HA 0.675 5.025 4.350 -0.000 0.000 0.312 302 T C -0.928 173.817 174.700 0.074 0.000 1.078 302 T CA -0.550 61.594 62.100 0.073 0.000 1.028 302 T CB 0.908 69.828 68.868 0.086 0.000 1.091 302 T HN 0.503 nan 8.240 nan 0.000 0.457 303 I N 3.138 123.758 120.570 0.083 0.000 2.498 303 I HA 0.639 4.809 4.170 -0.000 0.000 0.290 303 I C -0.198 175.981 176.117 0.104 0.000 1.032 303 I CA -1.257 60.097 61.300 0.090 0.000 1.073 303 I CB 2.001 40.057 38.000 0.093 0.000 1.251 303 I HN 0.449 nan 8.210 nan 0.000 0.426 304 V N 2.603 122.582 119.914 0.109 0.000 3.019 304 V HA 1.040 5.160 4.120 -0.000 0.000 0.317 304 V C -0.421 175.755 176.094 0.137 0.000 1.094 304 V CA -0.607 61.768 62.300 0.125 0.000 1.000 304 V CB 1.806 33.699 31.823 0.118 0.000 1.060 304 V HN 0.856 nan 8.190 nan 0.000 0.443 305 A N 3.387 126.301 122.820 0.156 0.000 2.517 305 A HA 0.907 5.227 4.320 -0.000 0.000 0.297 305 A C -1.230 176.468 177.584 0.189 0.000 1.050 305 A CA -0.533 51.603 52.037 0.166 0.000 0.694 305 A CB 1.546 20.641 19.000 0.158 0.000 1.277 305 A HN 2.090 nan 8.150 nan 0.000 0.400 306 L N -1.203 120.147 121.223 0.213 0.000 2.424 306 L HA 0.775 5.115 4.340 -0.000 0.000 0.258 306 L C -0.597 176.437 176.870 0.273 0.000 0.995 306 L CA -0.826 54.170 54.840 0.260 0.000 0.821 306 L CB 1.531 43.794 42.059 0.340 0.000 1.383 306 L HN 0.497 nan 8.230 nan 0.000 0.410 307 K N 1.070 121.638 120.400 0.280 0.000 2.156 307 K HA 0.606 4.926 4.320 -0.000 0.000 0.271 307 K C -1.498 175.300 176.600 0.329 0.000 0.995 307 K CA -0.520 55.892 56.287 0.209 0.000 0.890 307 K CB 1.275 33.859 32.500 0.140 0.000 1.073 307 K HN 0.749 nan 8.250 nan 0.000 0.454 308 Y N 0.177 120.577 120.300 0.167 0.000 2.570 308 Y HA 0.554 5.104 4.550 -0.000 0.000 0.345 308 Y C -2.871 173.083 175.900 0.090 0.000 1.014 308 Y CA -3.709 54.457 58.100 0.110 0.000 1.063 308 Y CB 0.511 39.018 38.460 0.078 0.000 1.272 308 Y HN 0.416 nan 8.280 nan 0.000 0.477 309 P HA 0.184 nan 4.420 nan 0.000 0.262 309 P C 0.662 178.020 177.300 0.098 0.000 1.199 309 P CA 2.099 65.261 63.100 0.103 0.000 0.763 309 P CB 0.688 32.463 31.700 0.125 0.000 0.790 310 G N 1.930 110.728 108.800 -0.003 0.000 2.176 310 G HA2 0.014 3.974 3.960 -0.000 0.000 0.253 310 G HA3 0.014 3.974 3.960 -0.000 0.000 0.253 310 G C 0.390 175.228 174.900 -0.104 0.000 0.979 310 G CA -0.164 44.968 45.100 0.052 0.000 0.641 310 G HN 0.985 nan 8.290 nan 0.000 0.530 311 G N -2.342 106.074 108.800 -0.641 0.000 2.325 311 G HA2 0.718 4.678 3.960 -0.000 0.000 0.295 311 G HA3 0.718 4.678 3.960 -0.000 0.000 0.295 311 G C -0.898 173.550 174.900 -0.753 0.000 1.274 311 G CA 0.549 45.249 45.100 -0.667 0.000 0.857 311 G HN 1.767 nan 8.290 nan 0.000 0.499 312 V N -2.729 117.052 119.914 -0.221 0.000 3.007 312 V HA 0.909 5.029 4.120 -0.000 0.000 0.311 312 V C -0.719 175.552 176.094 0.296 0.000 1.120 312 V CA -1.053 61.295 62.300 0.080 0.000 0.980 312 V CB 1.241 33.120 31.823 0.093 0.000 1.033 312 V HN 1.695 nan 8.190 nan 0.000 0.429 313 V N 4.620 124.716 119.914 0.304 0.000 2.709 313 V HA 0.799 4.919 4.120 -0.000 0.000 0.308 313 V C -0.765 175.439 176.094 0.183 0.000 1.062 313 V CA -0.582 61.861 62.300 0.239 0.000 0.901 313 V CB 1.870 33.823 31.823 0.217 0.000 1.003 313 V HN 1.149 nan 8.190 nan 0.000 0.425 314 M N 6.480 126.168 119.600 0.148 0.000 2.263 314 M HA 0.876 5.356 4.480 -0.000 0.000 0.295 314 M C -0.999 175.364 176.300 0.105 0.000 1.028 314 M CA -0.377 55.003 55.300 0.133 0.000 0.921 314 M CB 1.747 34.430 32.600 0.138 0.000 1.601 314 M HN 0.922 nan 8.290 nan 0.000 0.440 315 A N 3.095 125.975 122.820 0.099 0.000 2.435 315 A HA 0.983 5.303 4.320 -0.000 0.000 0.304 315 A C -0.771 176.858 177.584 0.075 0.000 1.064 315 A CA -0.493 51.592 52.037 0.080 0.000 0.727 315 A CB 1.884 20.933 19.000 0.081 0.000 1.284 315 A HN 0.947 nan 8.150 nan 0.000 0.415 316 G N 0.543 109.378 108.800 0.058 0.000 2.619 316 G HA2 0.590 4.550 3.960 -0.000 0.000 0.296 316 G HA3 0.590 4.550 3.960 -0.000 0.000 0.296 316 G C -1.013 173.914 174.900 0.045 0.000 1.334 316 G CA -0.312 44.819 45.100 0.051 0.000 0.934 316 G HN 0.877 nan 8.290 nan 0.000 0.476 317 D N -0.773 119.652 120.400 0.041 0.000 2.433 317 D HA 0.233 4.873 4.640 -0.000 0.000 0.255 317 D C 0.153 176.461 176.300 0.013 0.000 1.226 317 D CA -0.551 53.468 54.000 0.031 0.000 1.015 317 D CB 1.297 42.112 40.800 0.026 0.000 1.091 317 D HN 0.270 nan 8.370 nan 0.000 0.527 318 R N -0.592 119.908 120.500 0.001 0.000 2.508 318 R HA 0.161 4.501 4.340 -0.000 0.000 0.300 318 R C 0.688 176.979 176.300 -0.014 0.000 0.970 318 R CA -0.482 55.612 56.100 -0.010 0.000 1.102 318 R CB 0.015 30.304 30.300 -0.018 0.000 1.246 318 R HN 0.457 nan 8.270 nan 0.000 0.539 319 R N 1.124 121.617 120.500 -0.012 0.000 2.531 319 R HA 0.256 4.596 4.340 -0.000 0.000 0.273 319 R C -0.577 175.719 176.300 -0.006 0.000 1.070 319 R CA 0.130 56.221 56.100 -0.014 0.000 1.112 319 R CB 0.912 31.202 30.300 -0.017 0.000 1.049 319 R HN -0.032 nan 8.270 nan 0.000 0.508 320 S N 1.449 117.144 115.700 -0.008 0.000 2.547 320 S HA 0.514 4.984 4.470 -0.000 0.000 0.281 320 S C -1.258 173.338 174.600 -0.007 0.000 1.118 320 S CA -0.540 57.657 58.200 -0.005 0.000 0.947 320 S CB 1.557 64.755 63.200 -0.004 0.000 1.053 320 S HN 0.746 nan 8.310 nan 0.000 0.482 321 T N 1.476 116.027 114.554 -0.005 0.000 2.906 321 T HA 0.682 5.032 4.350 -0.000 0.000 0.295 321 T C -1.095 173.602 174.700 -0.006 0.000 1.075 321 T CA -0.769 61.327 62.100 -0.006 0.000 1.005 321 T CB 1.801 70.667 68.868 -0.004 0.000 1.136 321 T HN 0.461 nan 8.240 nan 0.000 0.498 322 Q N 0.640 120.437 119.800 -0.006 0.000 2.616 322 Q HA 0.552 4.892 4.340 -0.000 0.000 0.250 322 Q C 0.644 176.640 176.000 -0.006 0.000 0.991 322 Q CA 0.757 56.556 55.803 -0.006 0.000 0.707 322 Q CB 0.283 29.017 28.738 -0.007 0.000 1.247 322 Q HN 1.459 nan 8.270 nan 0.000 0.491 323 G N 3.322 112.120 108.800 -0.004 0.000 2.543 323 G HA2 -0.428 3.532 3.960 -0.000 0.000 0.286 323 G HA3 -0.428 3.532 3.960 -0.000 0.000 0.286 323 G C 0.712 175.610 174.900 -0.003 0.000 1.153 323 G CA 0.400 45.498 45.100 -0.003 0.000 0.968 323 G HN 0.626 nan 8.290 nan 0.000 0.544 324 N N 0.468 119.165 118.700 -0.004 0.000 2.422 324 N HA 0.236 4.976 4.740 -0.000 0.000 0.181 324 N C 0.949 176.454 175.510 -0.009 0.000 1.080 324 N CA -0.077 52.970 53.050 -0.006 0.000 0.893 324 N CB -0.001 38.483 38.487 -0.006 0.000 0.973 324 N HN 0.446 nan 8.380 nan 0.000 0.456 325 M N 1.430 121.025 119.600 -0.008 0.000 2.217 325 M HA 0.210 4.690 4.480 -0.000 0.000 0.354 325 M C -0.271 176.023 176.300 -0.011 0.000 1.225 325 M CA -0.024 55.270 55.300 -0.010 0.000 1.137 325 M CB 1.419 34.014 32.600 -0.009 0.000 1.576 325 M HN -0.063 nan 8.290 nan 0.000 0.461 326 I N 2.496 123.058 120.570 -0.014 0.000 2.452 326 I HA -0.002 4.168 4.170 -0.000 0.000 0.287 326 I C 0.967 177.075 176.117 -0.013 0.000 1.079 326 I CA 0.147 61.438 61.300 -0.015 0.000 1.387 326 I CB 0.860 38.848 38.000 -0.020 0.000 1.404 326 I HN 0.840 nan 8.210 nan 0.000 0.522 327 S N 3.181 118.874 115.700 -0.012 0.000 2.526 327 S HA 0.339 4.809 4.470 -0.000 0.000 0.220 327 S C 0.551 175.145 174.600 -0.010 0.000 1.017 327 S CA -0.216 57.978 58.200 -0.010 0.000 0.930 327 S CB 0.793 63.988 63.200 -0.008 0.000 0.856 327 S HN 0.718 nan 8.310 nan 0.000 0.497 328 G N 0.282 109.075 108.800 -0.012 0.000 2.706 328 G HA2 0.602 4.562 3.960 -0.000 0.000 0.297 328 G HA3 0.602 4.562 3.960 -0.000 0.000 0.297 328 G C -0.264 174.625 174.900 -0.018 0.000 1.403 328 G CA -0.845 44.248 45.100 -0.012 0.000 0.954 328 G HN 0.071 nan 8.290 nan 0.000 0.500 329 R N -0.200 120.287 120.500 -0.022 0.000 2.453 329 R HA 0.149 4.489 4.340 -0.000 0.000 0.233 329 R C -0.278 176.002 176.300 -0.034 0.000 0.895 329 R CA 0.530 56.610 56.100 -0.032 0.000 1.028 329 R CB 1.029 31.307 30.300 -0.038 0.000 1.255 329 R HN 0.640 nan 8.270 nan 0.000 0.571 330 D N -0.076 120.310 120.400 -0.023 0.000 2.945 330 D HA 0.112 4.752 4.640 -0.000 0.000 0.369 330 D C -0.477 175.814 176.300 -0.014 0.000 1.294 330 D CA -0.352 53.636 54.000 -0.020 0.000 0.778 330 D CB 0.458 41.249 40.800 -0.016 0.000 1.188 330 D HN -0.279 nan 8.370 nan 0.000 0.479 331 V N 0.675 120.580 119.914 -0.014 0.000 2.583 331 V HA 0.301 4.421 4.120 -0.000 0.000 0.287 331 V C 0.788 176.860 176.094 -0.035 0.000 1.051 331 V CA -0.499 61.793 62.300 -0.013 0.000 1.010 331 V CB 1.032 32.853 31.823 -0.002 0.000 0.988 331 V HN 0.236 nan 8.190 nan 0.000 0.478 332 R N 3.647 124.108 120.500 -0.066 0.000 2.207 332 R HA 0.346 4.686 4.340 -0.000 0.000 0.334 332 R C 0.423 176.578 176.300 -0.241 0.000 1.013 332 R CA -0.328 55.681 56.100 -0.152 0.000 0.858 332 R CB 0.954 31.144 30.300 -0.182 0.000 1.094 332 R HN 0.644 nan 8.270 nan 0.000 0.457 333 K N 1.100 121.390 120.400 -0.184 0.000 2.353 333 K HA 0.141 4.461 4.320 -0.000 0.000 0.195 333 K C -0.068 176.439 176.600 -0.156 0.000 1.031 333 K CA 0.174 56.384 56.287 -0.128 0.000 1.079 333 K CB 1.037 33.532 32.500 -0.007 0.000 0.857 333 K HN 0.193 nan 8.250 nan 0.000 0.535 334 V N 2.205 121.973 119.914 -0.243 0.000 2.370 334 V HA 0.293 4.413 4.120 -0.000 0.000 0.283 334 V C -0.945 175.016 176.094 -0.221 0.000 1.023 334 V CA -0.838 61.396 62.300 -0.109 0.000 0.857 334 V CB 0.302 32.116 31.823 -0.016 0.000 0.985 334 V HN 0.053 nan 8.190 nan 0.000 0.443 335 Y N 3.710 124.056 120.300 0.077 0.000 2.446 335 Y HA 0.598 5.148 4.550 -0.000 0.000 0.338 335 Y C 0.318 176.265 175.900 0.078 0.000 1.055 335 Y CA -0.953 57.191 58.100 0.073 0.000 1.101 335 Y CB 1.802 40.309 38.460 0.080 0.000 1.221 335 Y HN 0.431 nan 8.280 nan 0.000 0.460 336 I N 2.668 123.372 120.570 0.224 0.000 2.301 336 I HA 0.070 4.240 4.170 -0.000 0.000 0.292 336 I C 0.476 176.678 176.117 0.141 0.000 1.046 336 I CA 0.154 61.540 61.300 0.143 0.000 1.282 336 I CB 1.118 39.166 38.000 0.080 0.000 1.409 336 I HN 0.855 nan 8.210 nan 0.000 0.484 337 T N 3.716 118.352 114.554 0.135 0.000 2.851 337 T HA -0.022 4.328 4.350 -0.000 0.000 0.262 337 T C 0.213 174.917 174.700 0.007 0.000 1.043 337 T CA 0.756 62.901 62.100 0.075 0.000 1.140 337 T CB -0.117 68.807 68.868 0.093 0.000 0.872 337 T HN 0.812 nan 8.240 nan 0.000 0.446 338 D N -0.763 119.653 120.400 0.027 0.000 2.768 338 D HA 0.170 4.810 4.640 -0.000 0.000 0.327 338 D C -0.328 175.968 176.300 -0.006 0.000 1.302 338 D CA -0.681 53.325 54.000 0.010 0.000 0.897 338 D CB 0.074 40.881 40.800 0.012 0.000 1.420 338 D HN -0.262 nan 8.370 nan 0.000 0.494 339 D N -1.154 119.214 120.400 -0.054 0.000 2.271 339 D HA -0.157 4.483 4.640 -0.000 0.000 0.207 339 D C 0.240 176.236 176.300 -0.508 0.000 0.983 339 D CA 1.506 55.344 54.000 -0.271 0.000 0.878 339 D CB 0.085 40.686 40.800 -0.331 0.000 0.920 339 D HN 0.374 nan 8.370 nan 0.000 0.479 340 Y N -0.597 119.743 120.300 0.066 0.000 2.707 340 Y HA 0.214 4.764 4.550 -0.000 0.000 0.249 340 Y C 0.030 176.016 175.900 0.144 0.000 1.166 340 Y CA -0.227 57.931 58.100 0.097 0.000 1.184 340 Y CB 0.959 39.484 38.460 0.109 0.000 1.240 340 Y HN -0.295 nan 8.280 nan 0.000 0.547 341 T N 0.420 115.103 114.554 0.215 0.000 2.933 341 T HA 0.836 5.186 4.350 -0.000 0.000 0.305 341 T C -0.800 174.020 174.700 0.201 0.000 1.092 341 T CA -0.780 61.470 62.100 0.250 0.000 1.008 341 T CB 1.997 71.021 68.868 0.260 0.000 1.102 341 T HN 0.078 nan 8.240 nan 0.000 0.469 342 A N 1.802 124.758 122.820 0.227 0.000 2.414 342 A HA 0.857 5.177 4.320 -0.000 0.000 0.306 342 A C -0.382 177.344 177.584 0.237 0.000 1.054 342 A CA -0.780 51.383 52.037 0.210 0.000 0.724 342 A CB 1.496 20.599 19.000 0.171 0.000 1.267 342 A HN 0.693 nan 8.150 nan 0.000 0.418 343 T N 0.916 115.622 114.554 0.254 0.000 2.841 343 T HA 0.694 5.044 4.350 -0.000 0.000 0.283 343 T C 0.052 174.901 174.700 0.249 0.000 1.000 343 T CA -0.157 62.083 62.100 0.233 0.000 0.977 343 T CB 1.797 70.796 68.868 0.219 0.000 0.979 343 T HN 1.170 nan 8.240 nan 0.000 0.446 344 G N 2.305 111.217 108.800 0.187 0.000 2.609 344 G HA2 0.708 4.668 3.960 -0.000 0.000 0.308 344 G HA3 0.708 4.668 3.960 -0.000 0.000 0.308 344 G C -0.950 174.038 174.900 0.147 0.000 1.369 344 G CA -0.608 44.594 45.100 0.170 0.000 0.958 344 G HN 0.732 nan 8.290 nan 0.000 0.499 345 I N 1.522 122.187 120.570 0.159 0.000 2.509 345 I HA 0.660 4.830 4.170 -0.000 0.000 0.293 345 I C 0.350 176.517 176.117 0.082 0.000 1.020 345 I CA -1.001 60.367 61.300 0.114 0.000 1.088 345 I CB 2.239 40.310 38.000 0.118 0.000 1.267 345 I HN 0.563 nan 8.210 nan 0.000 0.430 346 A N 3.744 126.599 122.820 0.058 0.000 2.313 346 A HA 1.006 5.326 4.320 -0.000 0.000 0.323 346 A C 0.278 177.866 177.584 0.008 0.000 1.133 346 A CA 0.099 52.160 52.037 0.039 0.000 0.847 346 A CB 1.309 20.339 19.000 0.049 0.000 1.308 346 A HN 1.186 nan 8.150 nan 0.000 0.475 347 G N -0.812 107.988 108.800 -0.000 0.000 2.443 347 G HA2 0.035 3.995 3.960 -0.000 0.000 0.209 347 G HA3 0.035 3.995 3.960 -0.000 0.000 0.209 347 G C -0.068 174.808 174.900 -0.039 0.000 1.176 347 G CA -0.151 44.936 45.100 -0.023 0.000 1.074 347 G HN 1.403 nan 8.290 nan 0.000 0.577 348 T N 2.207 116.720 114.554 -0.069 0.000 2.751 348 T HA 0.483 4.833 4.350 -0.000 0.000 0.290 348 T C 1.800 176.449 174.700 -0.085 0.000 0.919 348 T CA 1.110 63.166 62.100 -0.073 0.000 1.136 348 T CB 0.983 69.798 68.868 -0.089 0.000 0.875 348 T HN 1.682 nan 8.240 nan 0.000 0.532 349 A N 4.413 127.204 122.820 -0.048 0.000 1.896 349 A HA -0.167 4.153 4.320 -0.000 0.000 0.220 349 A C 2.596 180.153 177.584 -0.046 0.000 1.206 349 A CA 2.201 54.220 52.037 -0.029 0.000 0.647 349 A CB -1.215 17.780 19.000 -0.008 0.000 0.828 349 A HN 0.939 nan 8.150 nan 0.000 0.455 350 A N -0.989 121.798 122.820 -0.056 0.000 1.892 350 A HA -0.061 4.259 4.320 -0.000 0.000 0.218 350 A C 2.259 179.776 177.584 -0.111 0.000 1.188 350 A CA 2.170 54.171 52.037 -0.061 0.000 0.631 350 A CB -1.000 17.968 19.000 -0.054 0.000 0.822 350 A HN 0.557 nan 8.150 nan 0.000 0.447 351 V N -0.418 119.383 119.914 -0.189 0.000 2.453 351 V HA -0.145 3.975 4.120 -0.000 0.000 0.247 351 V C 3.010 178.808 176.094 -0.492 0.000 1.048 351 V CA 1.604 63.679 62.300 -0.375 0.000 1.049 351 V CB -1.280 30.265 31.823 -0.464 0.000 0.672 351 V HN 0.624 nan 8.190 nan 0.000 0.457 352 A N 0.208 122.847 122.820 -0.303 0.000 1.883 352 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 352 A C 2.418 179.976 177.584 -0.042 0.000 1.186 352 A CA 2.347 54.289 52.037 -0.159 0.000 0.624 352 A CB -0.802 18.177 19.000 -0.036 0.000 0.822 352 A HN 0.322 nan 8.150 nan 0.000 0.444 353 V N 0.041 119.943 119.914 -0.021 0.000 2.295 353 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 353 V C 2.565 178.627 176.094 -0.053 0.000 1.049 353 V CA 2.356 64.651 62.300 -0.008 0.000 1.024 353 V CB -0.755 31.092 31.823 0.040 0.000 0.648 353 V HN 0.801 nan 8.190 nan 0.000 0.447 354 E N -0.312 119.873 120.200 -0.026 0.000 2.058 354 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 354 E C 2.208 178.898 176.600 0.149 0.000 0.997 354 E CA 1.624 58.043 56.400 0.033 0.000 0.801 354 E CB -0.167 29.552 29.700 0.031 0.000 0.746 354 E HN 0.462 nan 8.360 nan 0.000 0.450 355 F N 1.028 120.922 119.950 -0.093 0.000 2.043 355 F HA -0.182 4.345 4.527 -0.000 0.000 0.297 355 F C 2.580 178.311 175.800 -0.116 0.000 1.121 355 F CA 1.193 59.127 58.000 -0.109 0.000 1.199 355 F CB -1.439 37.481 39.000 -0.134 0.000 0.968 355 F HN 0.149 nan 8.300 nan 0.000 0.478 356 A N -0.369 122.461 122.820 0.017 0.000 1.908 356 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 356 A C 2.391 179.868 177.584 -0.177 0.000 1.181 356 A CA 2.074 54.002 52.037 -0.182 0.000 0.627 356 A CB -0.856 17.705 19.000 -0.732 0.000 0.818 356 A HN 0.342 nan 8.150 nan 0.000 0.445 357 R N -1.139 119.248 120.500 -0.188 0.000 2.070 357 R HA -0.104 4.236 4.340 -0.000 0.000 0.233 357 R C 2.087 178.365 176.300 -0.037 0.000 1.137 357 R CA 1.647 57.677 56.100 -0.117 0.000 0.945 357 R CB -0.467 29.782 30.300 -0.084 0.000 0.845 357 R HN 0.416 nan 8.270 nan 0.000 0.430 358 L N 0.045 121.268 121.223 0.001 0.000 2.046 358 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 358 L C 2.015 178.902 176.870 0.028 0.000 1.077 358 L CA 1.771 56.615 54.840 0.007 0.000 0.747 358 L CB -0.919 41.151 42.059 0.019 0.000 0.896 358 L HN 0.265 nan 8.230 nan 0.000 0.432 359 Y N 0.242 120.471 120.300 -0.118 0.000 2.128 359 Y HA -0.265 4.285 4.550 -0.000 0.000 0.284 359 Y C 2.391 178.243 175.900 -0.081 0.000 1.154 359 Y CA 1.710 59.732 58.100 -0.130 0.000 1.149 359 Y CB -0.801 37.563 38.460 -0.161 0.000 0.976 359 Y HN 0.255 nan 8.280 nan 0.000 0.505 360 A N -0.885 121.877 122.820 -0.096 0.000 1.902 360 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 360 A C 2.419 179.935 177.584 -0.113 0.000 1.181 360 A CA 1.934 53.876 52.037 -0.159 0.000 0.623 360 A CB -1.296 17.666 19.000 -0.065 0.000 0.818 360 A HN 0.324 nan 8.150 nan 0.000 0.443 361 V N 0.089 119.964 119.914 -0.064 0.000 2.343 361 V HA -0.278 3.842 4.120 -0.000 0.000 0.247 361 V C 2.550 178.633 176.094 -0.018 0.000 1.051 361 V CA 2.370 64.650 62.300 -0.032 0.000 1.036 361 V CB -0.676 31.126 31.823 -0.035 0.000 0.654 361 V HN 0.829 nan 8.190 nan 0.000 0.451 362 E N -0.213 119.955 120.200 -0.053 0.000 2.077 362 E HA -0.253 4.096 4.350 -0.000 0.000 0.193 362 E C 2.142 178.743 176.600 0.002 0.000 0.989 362 E CA 1.366 57.754 56.400 -0.020 0.000 0.800 362 E CB -0.103 29.576 29.700 -0.034 0.000 0.746 362 E HN 0.386 nan 8.360 nan 0.000 0.452 363 L N 1.304 122.438 121.223 -0.148 0.000 2.017 363 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 363 L C 2.396 179.271 176.870 0.009 0.000 1.073 363 L CA 2.032 56.787 54.840 -0.141 0.000 0.745 363 L CB -0.704 41.162 42.059 -0.320 0.000 0.894 363 L HN 0.242 nan 8.230 nan 0.000 0.432 364 E N -1.864 118.341 120.200 0.008 0.000 2.208 364 E HA -0.262 4.088 4.350 -0.000 0.000 0.193 364 E C 2.164 178.817 176.600 0.088 0.000 0.988 364 E CA 0.709 57.135 56.400 0.044 0.000 0.828 364 E CB 0.013 29.727 29.700 0.024 0.000 0.763 364 E HN 0.561 nan 8.360 nan 0.000 0.478 365 H N -0.955 118.123 119.070 0.013 0.000 2.353 365 H HA -0.194 4.362 4.556 0.000 0.000 0.300 365 H C 1.700 177.048 175.328 0.033 0.000 1.090 365 H CA 2.144 58.202 56.048 0.017 0.000 1.327 365 H CB -0.261 29.511 29.762 0.017 0.000 1.383 365 H HN 0.305 nan 8.280 nan 0.000 0.508 366 Y N 0.866 121.165 120.300 -0.003 0.000 2.200 366 Y HA -0.126 4.424 4.550 -0.000 0.000 0.290 366 Y C 2.649 178.507 175.900 -0.069 0.000 1.137 366 Y CA 1.870 59.938 58.100 -0.053 0.000 1.163 366 Y CB -0.108 38.345 38.460 -0.011 0.000 0.988 366 Y HN 0.367 nan 8.280 nan 0.000 0.518 367 E N 0.213 120.485 120.200 0.121 0.000 2.058 367 E HA -0.267 4.083 4.350 -0.000 0.000 0.194 367 E C 2.001 178.563 176.600 -0.063 0.000 0.997 367 E CA 1.657 58.090 56.400 0.055 0.000 0.801 367 E CB -0.030 29.720 29.700 0.082 0.000 0.746 367 E HN 0.437 nan 8.360 nan 0.000 0.450 368 K N -0.108 120.240 120.400 -0.087 0.000 2.057 368 K HA -0.132 4.188 4.320 -0.000 0.000 0.206 368 K C 2.083 178.576 176.600 -0.179 0.000 1.050 368 K CA 0.765 56.986 56.287 -0.110 0.000 0.935 368 K CB -0.078 32.367 32.500 -0.093 0.000 0.715 368 K HN 0.074 nan 8.250 nan 0.000 0.439 369 L N 1.222 122.272 121.223 -0.288 0.000 2.027 369 L HA -0.132 4.208 4.340 -0.000 0.000 0.206 369 L C 1.580 178.270 176.870 -0.301 0.000 1.074 369 L CA 1.872 56.518 54.840 -0.323 0.000 0.745 369 L CB -0.227 41.564 42.059 -0.447 0.000 0.898 369 L HN 0.131 nan 8.230 nan 0.000 0.433 370 E N -1.180 118.779 120.200 -0.402 0.000 2.481 370 E HA 0.219 4.569 4.350 -0.000 0.000 0.198 370 E C 1.566 178.059 176.600 -0.178 0.000 1.027 370 E CA 0.665 56.855 56.400 -0.349 0.000 0.900 370 E CB 0.155 29.483 29.700 -0.620 0.000 0.993 370 E HN 0.423 nan 8.360 nan 0.000 0.482 371 G N 1.093 109.814 108.800 -0.132 0.000 2.189 371 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.267 371 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.267 371 G C 0.309 175.205 174.900 -0.007 0.000 0.975 371 G CA 0.781 45.847 45.100 -0.057 0.000 0.644 371 G HN 0.323 nan 8.290 nan 0.000 0.537 372 V N 0.365 120.289 119.914 0.017 0.000 3.049 372 V HA 0.788 4.908 4.120 -0.000 0.000 0.309 372 V C -2.398 173.806 176.094 0.184 0.000 1.148 372 V CA -1.824 60.534 62.300 0.095 0.000 0.990 372 V CB 2.427 34.310 31.823 0.100 0.000 1.039 372 V HN 0.027 nan 8.190 nan 0.000 0.430 373 P HA 0.275 nan 4.420 nan 0.000 0.274 373 P C -0.881 176.536 177.300 0.195 0.000 1.237 373 P CA -0.357 62.860 63.100 0.194 0.000 0.793 373 P CB 0.397 32.184 31.700 0.146 0.000 0.977 374 L N 1.838 123.096 121.223 0.058 0.000 2.461 374 L HA 0.169 4.509 4.340 -0.000 0.000 0.272 374 L C 0.971 177.826 176.870 -0.025 0.000 1.197 374 L CA 0.580 55.315 54.840 -0.175 0.000 0.836 374 L CB -0.337 41.490 42.059 -0.386 0.000 1.105 374 L HN 0.518 nan 8.230 nan 0.000 0.477 375 T N 0.271 114.812 114.554 -0.021 0.000 2.802 375 T HA 0.017 4.367 4.350 -0.000 0.000 0.305 375 T C 1.149 175.874 174.700 0.042 0.000 1.053 375 T CA -0.027 62.122 62.100 0.082 0.000 1.058 375 T CB 0.093 68.996 68.868 0.059 0.000 0.988 375 T HN 0.420 nan 8.240 nan 0.000 0.539 376 F N 1.518 121.455 119.950 -0.022 0.000 2.171 376 F HA 0.049 4.576 4.527 0.000 0.000 0.300 376 F C 2.591 178.337 175.800 -0.090 0.000 1.090 376 F CA 1.503 59.474 58.000 -0.047 0.000 1.293 376 F CB -1.051 37.919 39.000 -0.050 0.000 1.013 376 F HN 0.765 nan 8.300 nan 0.000 0.486 377 A N 0.039 122.792 122.820 -0.112 0.000 1.933 377 A HA -0.055 4.265 4.320 -0.000 0.000 0.218 377 A C 2.517 179.911 177.584 -0.317 0.000 1.175 377 A CA 1.623 53.511 52.037 -0.248 0.000 0.628 377 A CB -1.755 17.181 19.000 -0.108 0.000 0.814 377 A HN 0.477 nan 8.150 nan 0.000 0.444 378 G N -0.334 108.327 108.800 -0.231 0.000 2.422 378 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.218 378 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.218 378 G C 1.665 176.404 174.900 -0.267 0.000 1.146 378 G CA 1.075 46.031 45.100 -0.240 0.000 0.769 378 G HN 0.583 nan 8.290 nan 0.000 0.547 379 K N -0.105 120.113 120.400 -0.304 0.000 2.057 379 K HA 0.045 4.365 4.320 -0.000 0.000 0.207 379 K C 2.414 178.884 176.600 -0.216 0.000 1.049 379 K CA 0.907 57.052 56.287 -0.237 0.000 0.931 379 K CB -0.230 32.094 32.500 -0.293 0.000 0.714 379 K HN 0.318 nan 8.250 nan 0.000 0.440 380 I N 1.339 121.625 120.570 -0.473 0.000 2.179 380 I HA -0.306 3.864 4.170 -0.000 0.000 0.242 380 I C 2.261 178.150 176.117 -0.380 0.000 1.088 380 I CA 1.173 62.195 61.300 -0.463 0.000 1.357 380 I CB -0.368 37.129 38.000 -0.839 0.000 1.051 380 I HN 0.216 nan 8.210 nan 0.000 0.409 381 N N 0.888 119.340 118.700 -0.413 0.000 2.104 381 N HA -0.185 4.555 4.740 -0.000 0.000 0.190 381 N C 1.981 177.415 175.510 -0.127 0.000 1.024 381 N CA 1.350 54.246 53.050 -0.258 0.000 0.853 381 N CB 0.021 38.394 38.487 -0.191 0.000 1.008 381 N HN 0.062 nan 8.380 nan 0.000 0.424 382 R N -0.007 120.429 120.500 -0.107 0.000 2.081 382 R HA -0.081 4.259 4.340 -0.000 0.000 0.235 382 R C 1.935 178.176 176.300 -0.098 0.000 1.131 382 R CA 0.631 56.703 56.100 -0.046 0.000 0.960 382 R CB -1.156 29.158 30.300 0.023 0.000 0.856 382 R HN 0.323 nan 8.270 nan 0.000 0.436 383 L N 0.821 121.931 121.223 -0.189 0.000 2.056 383 L HA -0.031 4.309 4.340 -0.000 0.000 0.207 383 L C 2.199 178.814 176.870 -0.425 0.000 1.078 383 L CA 1.928 56.415 54.840 -0.589 0.000 0.749 383 L CB -0.846 40.649 42.059 -0.940 0.000 0.901 383 L HN 0.131 nan 8.230 nan 0.000 0.433 384 A N -0.433 122.340 122.820 -0.077 0.000 1.933 384 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 384 A C 2.287 179.884 177.584 0.022 0.000 1.175 384 A CA 1.984 54.114 52.037 0.155 0.000 0.628 384 A CB -0.812 18.398 19.000 0.350 0.000 0.814 384 A HN 0.492 nan 8.150 nan 0.000 0.444 385 I N -1.131 119.418 120.570 -0.035 0.000 2.226 385 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 385 I C 2.719 178.771 176.117 -0.108 0.000 1.100 385 I CA 1.709 62.984 61.300 -0.042 0.000 1.374 385 I CB -0.220 37.756 38.000 -0.040 0.000 1.057 385 I HN 0.435 nan 8.210 nan 0.000 0.413 386 M N 0.207 119.670 119.600 -0.229 0.000 2.086 386 M HA -0.203 4.277 4.480 -0.000 0.000 0.261 386 M C 2.318 178.387 176.300 -0.385 0.000 1.067 386 M CA 1.783 56.851 55.300 -0.387 0.000 1.116 386 M CB 0.024 32.234 32.600 -0.648 0.000 1.348 386 M HN 0.036 nan 8.290 nan 0.000 0.407 387 V N 0.195 119.911 119.914 -0.330 0.000 2.261 387 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 387 V C 2.381 178.501 176.094 0.044 0.000 1.047 387 V CA 2.161 64.417 62.300 -0.073 0.000 1.015 387 V CB -0.884 30.928 31.823 -0.019 0.000 0.642 387 V HN 0.498 nan 8.190 nan 0.000 0.446 388 R N 1.485 122.003 120.500 0.029 0.000 2.105 388 R HA -0.129 4.211 4.340 -0.000 0.000 0.239 388 R C 2.085 178.410 176.300 0.041 0.000 1.135 388 R CA 1.889 58.019 56.100 0.049 0.000 0.967 388 R CB -1.276 29.054 30.300 0.051 0.000 0.861 388 R HN 0.476 nan 8.270 nan 0.000 0.442 389 G N -0.941 107.871 108.800 0.020 0.000 2.625 389 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.214 389 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.214 389 G C 1.116 176.056 174.900 0.068 0.000 1.132 389 G CA 0.645 45.762 45.100 0.029 0.000 0.782 389 G HN 0.433 nan 8.290 nan 0.000 0.538 390 N N -0.468 118.300 118.700 0.114 0.000 2.203 390 N HA 0.109 4.849 4.740 -0.000 0.000 0.207 390 N C 1.694 177.258 175.510 0.090 0.000 1.130 390 N CA -0.326 52.811 53.050 0.145 0.000 0.861 390 N CB 0.067 38.739 38.487 0.308 0.000 1.005 390 N HN 0.105 nan 8.380 nan 0.000 0.507 391 L N 0.576 121.842 121.223 0.071 0.000 2.042 391 L HA 0.036 4.376 4.340 -0.000 0.000 0.210 391 L C 1.993 178.884 176.870 0.035 0.000 1.076 391 L CA 1.832 56.703 54.840 0.052 0.000 0.749 391 L CB -1.026 41.060 42.059 0.045 0.000 0.893 391 L HN 0.206 nan 8.230 nan 0.000 0.432 392 A N -0.694 122.145 122.820 0.031 0.000 1.877 392 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 392 A C 2.449 180.043 177.584 0.016 0.000 1.186 392 A CA 1.896 53.946 52.037 0.021 0.000 0.620 392 A CB -1.203 17.808 19.000 0.019 0.000 0.822 392 A HN 0.532 nan 8.150 nan 0.000 0.443 393 A N -0.262 122.569 122.820 0.018 0.000 1.933 393 A HA 0.149 4.469 4.320 -0.000 0.000 0.218 393 A C 2.446 180.030 177.584 -0.000 0.000 1.175 393 A CA 2.079 54.121 52.037 0.007 0.000 0.628 393 A CB -0.898 18.107 19.000 0.008 0.000 0.814 393 A HN 1.074 nan 8.150 nan 0.000 0.444 394 A N -0.698 122.126 122.820 0.008 0.000 1.969 394 A HA -0.039 4.281 4.320 -0.000 0.000 0.218 394 A C 2.168 179.754 177.584 0.003 0.000 1.169 394 A CA 1.550 53.588 52.037 0.002 0.000 0.635 394 A CB -0.499 18.512 19.000 0.017 0.000 0.810 394 A HN 0.525 nan 8.150 nan 0.000 0.445 395 M N -0.986 118.618 119.600 0.008 0.000 2.374 395 M HA -0.132 4.348 4.480 -0.000 0.000 0.264 395 M C 1.606 177.907 176.300 0.002 0.000 1.067 395 M CA 1.079 56.383 55.300 0.006 0.000 1.103 395 M CB -0.133 32.472 32.600 0.009 0.000 1.402 395 M HN 0.439 nan 8.290 nan 0.000 0.444 396 Q N -0.459 119.341 119.800 -0.000 0.000 2.246 396 Q HA 0.169 4.509 4.340 -0.000 0.000 0.202 396 Q C 0.812 176.807 176.000 -0.009 0.000 0.883 396 Q CA 0.248 56.049 55.803 -0.004 0.000 0.952 396 Q CB 0.672 29.409 28.738 -0.003 0.000 1.078 396 Q HN 0.688 nan 8.270 nan 0.000 0.493 397 G N 0.534 109.328 108.800 -0.011 0.000 2.159 397 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.227 397 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.227 397 G C 0.227 175.110 174.900 -0.029 0.000 0.986 397 G CA -0.379 44.711 45.100 -0.017 0.000 0.651 397 G HN 0.353 nan 8.290 nan 0.000 0.523 398 L N 0.751 121.952 121.223 -0.035 0.000 3.108 398 L HA 0.437 4.777 4.340 -0.000 0.000 0.251 398 L C 0.660 177.481 176.870 -0.082 0.000 1.315 398 L CA -0.619 54.184 54.840 -0.062 0.000 1.048 398 L CB 0.399 42.423 42.059 -0.060 0.000 1.432 398 L HN 0.252 nan 8.230 nan 0.000 0.543 399 L N 1.826 123.013 121.223 -0.060 0.000 2.360 399 L HA 0.524 4.864 4.340 -0.000 0.000 0.276 399 L C 0.127 176.944 176.870 -0.088 0.000 1.121 399 L CA 0.302 55.110 54.840 -0.053 0.000 0.845 399 L CB 0.919 42.967 42.059 -0.019 0.000 1.143 399 L HN 0.204 nan 8.230 nan 0.000 0.452 400 A N 6.794 129.551 122.820 -0.105 0.000 2.375 400 A HA 0.661 4.981 4.320 -0.000 0.000 0.295 400 A C -1.296 176.297 177.584 0.014 0.000 1.066 400 A CA -0.521 51.435 52.037 -0.134 0.000 0.722 400 A CB 0.754 19.497 19.000 -0.428 0.000 1.206 400 A HN 0.683 nan 8.150 nan 0.000 0.435 401 L N 4.930 126.178 121.223 0.040 0.000 2.305 401 L HA 0.530 4.870 4.340 -0.000 0.000 0.284 401 L C -2.222 174.697 176.870 0.082 0.000 1.013 401 L CA -1.867 53.026 54.840 0.088 0.000 0.819 401 L CB 2.544 44.660 42.059 0.094 0.000 1.227 401 L HN 0.528 nan 8.230 nan 0.000 0.417 402 P HA 0.374 nan 4.420 nan 0.000 0.283 402 P C -1.441 175.922 177.300 0.106 0.000 1.271 402 P CA -0.714 62.377 63.100 -0.015 0.000 0.841 402 P CB 2.669 34.217 31.700 -0.254 0.000 1.122 403 L N 1.986 123.290 121.223 0.135 0.000 2.381 403 L HA 0.530 4.869 4.340 -0.000 0.000 0.274 403 L C -1.360 175.642 176.870 0.220 0.000 0.988 403 L CA -0.926 54.053 54.840 0.231 0.000 0.824 403 L CB 1.363 43.531 42.059 0.181 0.000 1.263 403 L HN 0.180 nan 8.230 nan 0.000 0.410 404 L N 4.929 126.344 121.223 0.320 0.000 2.322 404 L HA 0.954 5.294 4.340 -0.000 0.000 0.281 404 L C -0.734 176.323 176.870 0.311 0.000 1.014 404 L CA -0.106 54.918 54.840 0.307 0.000 0.815 404 L CB 1.573 43.858 42.059 0.376 0.000 1.247 404 L HN 0.783 nan 8.230 nan 0.000 0.421 405 A N 3.039 126.034 122.820 0.292 0.000 2.393 405 A HA 0.969 5.289 4.320 -0.000 0.000 0.306 405 A C -0.460 177.288 177.584 0.273 0.000 1.050 405 A CA 0.138 52.326 52.037 0.250 0.000 0.724 405 A CB 1.519 20.636 19.000 0.195 0.000 1.248 405 A HN 1.040 nan 8.150 nan 0.000 0.424 406 G N -0.593 108.315 108.800 0.180 0.000 2.608 406 G HA2 0.515 4.475 3.960 -0.000 0.000 0.291 406 G HA3 0.515 4.475 3.960 -0.000 0.000 0.291 406 G C -2.170 172.717 174.900 -0.022 0.000 1.425 406 G CA -0.443 44.748 45.100 0.152 0.000 0.787 406 G HN 1.047 nan 8.290 nan 0.000 0.484 407 Y N 1.037 121.297 120.300 -0.066 0.000 2.328 407 Y HA 0.536 5.086 4.550 -0.000 0.000 0.336 407 Y C -0.766 174.980 175.900 -0.257 0.000 0.960 407 Y CA -0.883 57.137 58.100 -0.133 0.000 1.134 407 Y CB 2.005 40.493 38.460 0.047 0.000 1.166 407 Y HN 0.442 nan 8.280 nan 0.000 0.464 408 D N 6.806 126.802 120.400 -0.672 0.000 2.365 408 D HA 0.075 4.715 4.640 -0.000 0.000 0.237 408 D C 1.312 177.300 176.300 -0.519 0.000 1.190 408 D CA -0.090 53.594 54.000 -0.525 0.000 0.867 408 D CB 0.535 41.044 40.800 -0.485 0.000 1.050 408 D HN 0.739 nan 8.370 nan 0.000 0.491 409 I N 1.394 121.682 120.570 -0.471 0.000 2.286 409 I HA -0.197 3.973 4.170 -0.000 0.000 0.248 409 I C 0.992 176.922 176.117 -0.311 0.000 1.115 409 I CA 1.095 62.128 61.300 -0.446 0.000 1.392 409 I CB -0.480 37.126 38.000 -0.656 0.000 1.065 409 I HN 0.346 nan 8.210 nan 0.000 0.418 410 H N 1.689 120.683 119.070 -0.127 0.000 2.551 410 H HA 0.424 4.980 4.556 -0.000 0.000 0.266 410 H C 1.334 176.605 175.328 -0.095 0.000 0.977 410 H CA -0.072 55.925 56.048 -0.084 0.000 1.163 410 H CB 0.012 29.744 29.762 -0.049 0.000 1.381 410 H HN 0.475 nan 8.280 nan 0.000 0.581 411 A N 1.017 123.798 122.820 -0.065 0.000 2.483 411 A HA 0.066 4.386 4.320 -0.000 0.000 0.238 411 A C 1.730 179.271 177.584 -0.073 0.000 1.070 411 A CA 0.297 52.276 52.037 -0.096 0.000 0.770 411 A CB 0.237 19.113 19.000 -0.206 0.000 1.008 411 A HN 0.504 nan 8.150 nan 0.000 0.497 412 S N 0.883 116.553 115.700 -0.050 0.000 2.368 412 S HA -0.122 4.348 4.470 -0.000 0.000 0.225 412 S C 0.545 175.121 174.600 -0.040 0.000 1.030 412 S CA 1.418 59.599 58.200 -0.033 0.000 0.999 412 S CB -0.287 62.900 63.200 -0.022 0.000 0.844 412 S HN 0.794 nan 8.310 nan 0.000 0.459 413 D N 1.934 122.298 120.400 -0.058 0.000 2.349 413 D HA 0.468 5.108 4.640 -0.000 0.000 0.232 413 D C -2.087 174.164 176.300 -0.083 0.000 1.071 413 D CA -2.635 51.334 54.000 -0.051 0.000 0.832 413 D CB 1.806 42.581 40.800 -0.042 0.000 1.086 413 D HN -0.060 nan 8.370 nan 0.000 0.504 414 P HA -0.102 nan 4.420 nan 0.000 0.217 414 P C 1.265 178.569 177.300 0.007 0.000 1.150 414 P CA 0.789 63.885 63.100 -0.007 0.000 0.832 414 P CB 0.354 32.111 31.700 0.094 0.000 0.787 415 Q N -0.930 118.876 119.800 0.010 0.000 2.170 415 Q HA -0.045 4.295 4.340 -0.000 0.000 0.203 415 Q C 1.735 177.714 176.000 -0.035 0.000 0.976 415 Q CA 1.340 57.152 55.803 0.016 0.000 0.858 415 Q CB -0.806 27.945 28.738 0.022 0.000 0.907 415 Q HN 0.185 nan 8.270 nan 0.000 0.433 416 S N -0.229 115.425 115.700 -0.077 0.000 2.577 416 S HA 0.249 4.719 4.470 -0.000 0.000 0.219 416 S C 1.381 175.854 174.600 -0.212 0.000 0.962 416 S CA 0.287 58.422 58.200 -0.109 0.000 0.921 416 S CB 0.303 63.457 63.200 -0.076 0.000 0.789 416 S HN 0.370 nan 8.310 nan 0.000 0.497 417 A N 1.230 123.842 122.820 -0.347 0.000 2.121 417 A HA 0.288 4.608 4.320 -0.000 0.000 0.218 417 A C 1.397 178.614 177.584 -0.611 0.000 1.154 417 A CA 0.552 52.213 52.037 -0.626 0.000 0.679 417 A CB -0.705 17.561 19.000 -1.223 0.000 0.795 417 A HN 0.480 nan 8.150 nan 0.000 0.458 418 G N 0.095 108.670 108.800 -0.374 0.000 2.432 418 G HA2 0.414 4.374 3.960 -0.000 0.000 0.239 418 G HA3 0.414 4.374 3.960 -0.000 0.000 0.239 418 G C -0.086 174.665 174.900 -0.248 0.000 1.291 418 G CA -0.353 44.604 45.100 -0.238 0.000 0.863 418 G HN 0.292 nan 8.290 nan 0.000 0.560 419 R N 1.318 121.667 120.500 -0.251 0.000 2.628 419 R HA 0.464 4.804 4.340 -0.000 0.000 0.288 419 R C -0.959 175.340 176.300 -0.002 0.000 0.980 419 R CA -0.736 55.228 56.100 -0.227 0.000 0.891 419 R CB 2.253 32.143 30.300 -0.683 0.000 1.188 419 R HN 0.471 nan 8.270 nan 0.000 0.450 420 I N 2.515 123.126 120.570 0.068 0.000 2.468 420 I HA 0.346 4.516 4.170 -0.000 0.000 0.285 420 I C -0.641 175.564 176.117 0.146 0.000 1.039 420 I CA -0.994 60.382 61.300 0.126 0.000 1.074 420 I CB 2.332 40.379 38.000 0.078 0.000 1.228 420 I HN 0.106 nan 8.210 nan 0.000 0.436 421 V N 4.776 124.813 119.914 0.206 0.000 2.444 421 V HA 0.459 4.579 4.120 -0.000 0.000 0.294 421 V C 0.132 176.287 176.094 0.102 0.000 1.022 421 V CA -0.582 61.789 62.300 0.118 0.000 0.850 421 V CB 1.753 33.636 31.823 0.100 0.000 0.992 421 V HN 0.835 nan 8.190 nan 0.000 0.426 422 S N 3.938 119.614 115.700 -0.039 0.000 2.651 422 S HA 0.880 5.350 4.470 -0.000 0.000 0.291 422 S C -0.982 173.504 174.600 -0.189 0.000 1.141 422 S CA -0.572 57.661 58.200 0.056 0.000 1.027 422 S CB 1.494 64.722 63.200 0.047 0.000 1.043 422 S HN 0.376 nan 8.310 nan 0.000 0.530 423 F N 0.491 120.491 119.950 0.084 0.000 2.565 423 F HA 0.457 4.984 4.527 -0.000 0.000 0.313 423 F C -0.172 175.663 175.800 0.057 0.000 1.091 423 F CA -0.886 57.166 58.000 0.087 0.000 0.915 423 F CB 1.914 40.957 39.000 0.071 0.000 1.208 423 F HN 0.744 nan 8.300 nan 0.000 0.453 424 D N 1.006 121.529 120.400 0.204 0.000 2.440 424 D HA 0.488 5.128 4.640 -0.000 0.000 0.258 424 D C 0.769 177.153 176.300 0.139 0.000 1.092 424 D CA -0.682 53.393 54.000 0.125 0.000 1.016 424 D CB 1.107 41.939 40.800 0.054 0.000 1.141 424 D HN 0.535 nan 8.370 nan 0.000 0.552 425 A N -0.100 122.777 122.820 0.094 0.000 2.131 425 A HA 0.099 4.419 4.320 -0.000 0.000 0.220 425 A C 1.897 179.532 177.584 0.085 0.000 1.158 425 A CA 1.737 53.826 52.037 0.087 0.000 0.665 425 A CB -1.060 17.974 19.000 0.058 0.000 0.795 425 A HN 0.684 nan 8.150 nan 0.000 0.460 426 A N -2.208 120.659 122.820 0.077 0.000 2.275 426 A HA 0.446 4.766 4.320 -0.000 0.000 0.212 426 A C 1.698 179.338 177.584 0.093 0.000 1.201 426 A CA 1.073 53.150 52.037 0.066 0.000 0.843 426 A CB -0.623 18.399 19.000 0.038 0.000 0.873 426 A HN 1.782 nan 8.150 nan 0.000 0.492 427 G N -1.568 107.319 108.800 0.145 0.000 2.175 427 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.244 427 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.244 427 G C 0.712 175.774 174.900 0.269 0.000 0.982 427 G CA 0.098 45.331 45.100 0.222 0.000 0.641 427 G HN 1.424 nan 8.290 nan 0.000 0.527 428 G N 0.876 109.754 108.800 0.130 0.000 2.343 428 G HA2 0.443 4.403 3.960 -0.000 0.000 0.254 428 G HA3 0.443 4.403 3.960 -0.000 0.000 0.254 428 G C 0.621 175.506 174.900 -0.026 0.000 1.277 428 G CA 0.376 45.467 45.100 -0.015 0.000 0.909 428 G HN 0.954 nan 8.290 nan 0.000 0.502 429 W N 1.952 123.120 121.300 -0.221 0.000 2.647 429 W HA 0.690 5.350 4.660 -0.000 0.000 0.353 429 W C -0.941 175.369 176.519 -0.348 0.000 1.080 429 W CA -1.651 55.377 57.345 -0.528 0.000 1.208 429 W CB 1.451 30.462 29.460 -0.747 0.000 1.396 429 W HN 0.446 nan 8.180 nan 0.000 0.573 430 N N 1.134 119.781 118.700 -0.088 0.000 2.478 430 N HA 0.332 5.072 4.740 -0.000 0.000 0.291 430 N C -1.849 173.694 175.510 0.054 0.000 1.090 430 N CA -0.496 52.518 53.050 -0.060 0.000 0.911 430 N CB 1.712 40.121 38.487 -0.131 0.000 1.546 430 N HN 0.461 nan 8.380 nan 0.000 0.500 431 I N 2.040 122.703 120.570 0.155 0.000 2.363 431 I HA 0.103 4.273 4.170 -0.000 0.000 0.292 431 I C 0.501 176.640 176.117 0.037 0.000 1.075 431 I CA -0.354 61.028 61.300 0.135 0.000 1.333 431 I CB 0.438 38.554 38.000 0.194 0.000 1.415 431 I HN 0.556 nan 8.210 nan 0.000 0.502 432 E N 6.240 126.444 120.200 0.007 0.000 2.415 432 E HA -0.037 4.313 4.350 -0.000 0.000 0.263 432 E C 0.387 176.951 176.600 -0.060 0.000 0.995 432 E CA 0.568 56.935 56.400 -0.054 0.000 0.915 432 E CB 0.621 30.274 29.700 -0.078 0.000 0.951 432 E HN 0.357 nan 8.360 nan 0.000 0.449 433 E N 3.489 123.638 120.200 -0.085 0.000 2.473 433 E HA 0.035 4.385 4.350 -0.000 0.000 0.204 433 E C 0.161 176.702 176.600 -0.097 0.000 0.994 433 E CA 0.197 56.556 56.400 -0.069 0.000 0.945 433 E CB 0.427 30.098 29.700 -0.049 0.000 0.990 433 E HN 0.625 nan 8.360 nan 0.000 0.493 434 E N 0.022 120.109 120.200 -0.188 0.000 2.465 434 E HA 0.143 4.493 4.350 -0.000 0.000 0.191 434 E C 0.830 177.199 176.600 -0.386 0.000 1.053 434 E CA 0.319 56.566 56.400 -0.257 0.000 0.869 434 E CB 0.460 29.956 29.700 -0.340 0.000 0.977 434 E HN 0.307 nan 8.360 nan 0.000 0.483 435 G N 1.091 109.719 108.800 -0.288 0.000 2.284 435 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.230 435 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.230 435 G C -0.086 174.658 174.900 -0.260 0.000 1.021 435 G CA 0.455 45.396 45.100 -0.265 0.000 0.619 435 G HN 0.342 nan 8.290 nan 0.000 0.510 436 Y N -1.457 118.646 120.300 -0.329 0.000 2.625 436 Y HA 0.887 5.437 4.550 -0.000 0.000 0.338 436 Y C -0.617 175.230 175.900 -0.089 0.000 1.123 436 Y CA -1.139 56.851 58.100 -0.184 0.000 1.046 436 Y CB 1.177 39.494 38.460 -0.239 0.000 1.299 436 Y HN 0.459 nan 8.280 nan 0.000 0.464 437 Q N 1.325 121.221 119.800 0.160 0.000 2.633 437 Q HA 0.869 5.209 4.340 -0.000 0.000 0.289 437 Q C -2.077 174.016 176.000 0.155 0.000 0.940 437 Q CA -0.164 55.701 55.803 0.103 0.000 0.785 437 Q CB 2.488 31.249 28.738 0.038 0.000 1.467 437 Q HN 1.398 nan 8.270 nan 0.000 0.401 438 A N 0.556 123.451 122.820 0.124 0.000 2.594 438 A HA 0.856 5.176 4.320 -0.000 0.000 0.295 438 A C -1.727 175.914 177.584 0.095 0.000 1.071 438 A CA -0.201 51.906 52.037 0.117 0.000 0.685 438 A CB 1.786 20.856 19.000 0.117 0.000 1.285 438 A HN 0.801 nan 8.150 nan 0.000 0.405 439 V N 0.179 120.149 119.914 0.094 0.000 3.007 439 V HA 0.921 5.041 4.120 -0.000 0.000 0.311 439 V C 0.231 176.368 176.094 0.071 0.000 1.120 439 V CA 1.078 63.428 62.300 0.083 0.000 0.980 439 V CB 1.914 33.799 31.823 0.103 0.000 1.033 439 V HN 2.881 nan 8.190 nan 0.000 0.429 440 G N 3.084 111.918 108.800 0.056 0.000 2.479 440 G HA2 0.007 3.967 3.960 -0.000 0.000 0.686 440 G HA3 0.007 3.967 3.960 -0.000 0.000 0.686 440 G C 0.526 175.451 174.900 0.042 0.000 1.295 440 G CA 0.335 45.465 45.100 0.049 0.000 0.922 440 G HN 2.006 nan 8.290 nan 0.000 0.582 441 S N -1.225 114.502 115.700 0.045 0.000 2.493 441 S HA 0.146 4.616 4.470 -0.000 0.000 0.243 441 S C 1.990 176.642 174.600 0.088 0.000 0.991 441 S CA 1.929 60.159 58.200 0.051 0.000 0.957 441 S CB 0.066 63.299 63.200 0.055 0.000 0.756 441 S HN 2.131 nan 8.310 nan 0.000 0.521 442 G N 0.981 109.848 108.800 0.111 0.000 3.324 442 G HA2 0.225 4.185 3.960 -0.000 0.000 0.251 442 G HA3 0.225 4.185 3.960 -0.000 0.000 0.251 442 G C 1.256 176.236 174.900 0.133 0.000 1.072 442 G CA 0.332 45.560 45.100 0.212 0.000 0.787 442 G HN 0.622 nan 8.290 nan 0.000 0.537 443 S N 0.732 116.462 115.700 0.050 0.000 2.387 443 S HA -0.146 4.324 4.470 -0.000 0.000 0.230 443 S C 2.201 176.791 174.600 -0.017 0.000 1.035 443 S CA 1.028 59.249 58.200 0.035 0.000 1.014 443 S CB -0.299 62.920 63.200 0.032 0.000 0.836 443 S HN 0.112 nan 8.310 nan 0.000 0.466 444 L N 0.450 121.578 121.223 -0.158 0.000 2.017 444 L HA 0.085 4.425 4.340 -0.000 0.000 0.208 444 L C 2.392 179.161 176.870 -0.168 0.000 1.073 444 L CA 1.630 56.330 54.840 -0.233 0.000 0.745 444 L CB -1.044 40.744 42.059 -0.452 0.000 0.894 444 L HN 0.252 nan 8.230 nan 0.000 0.432 445 F N -0.624 119.344 119.950 0.029 0.000 2.134 445 F HA -0.211 4.316 4.527 -0.000 0.000 0.299 445 F C 2.482 178.298 175.800 0.026 0.000 1.097 445 F CA 1.086 59.100 58.000 0.023 0.000 1.264 445 F CB -1.477 37.531 39.000 0.012 0.000 1.001 445 F HN 0.082 nan 8.300 nan 0.000 0.479 446 A N -0.031 122.911 122.820 0.204 0.000 1.902 446 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 446 A C 2.274 179.903 177.584 0.076 0.000 1.181 446 A CA 1.695 53.810 52.037 0.129 0.000 0.623 446 A CB -0.671 18.399 19.000 0.118 0.000 0.818 446 A HN 0.325 nan 8.150 nan 0.000 0.443 447 K N -0.179 120.275 120.400 0.091 0.000 2.057 447 K HA -0.071 4.248 4.320 -0.000 0.000 0.207 447 K C 2.299 178.945 176.600 0.076 0.000 1.049 447 K CA 1.473 57.836 56.287 0.126 0.000 0.931 447 K CB -0.169 32.435 32.500 0.174 0.000 0.714 447 K HN 0.434 nan 8.250 nan 0.000 0.440 448 S N 0.366 116.110 115.700 0.073 0.000 2.402 448 S HA -0.119 4.351 4.470 -0.000 0.000 0.229 448 S C 1.968 176.592 174.600 0.040 0.000 1.021 448 S CA 1.186 59.427 58.200 0.069 0.000 0.974 448 S CB -0.079 63.174 63.200 0.087 0.000 0.800 448 S HN 0.303 nan 8.310 nan 0.000 0.484 449 S N 1.480 117.204 115.700 0.039 0.000 2.345 449 S HA 0.016 4.486 4.470 -0.000 0.000 0.219 449 S C 1.937 176.498 174.600 -0.065 0.000 1.031 449 S CA 0.964 59.176 58.200 0.020 0.000 0.984 449 S CB -0.338 62.894 63.200 0.054 0.000 0.874 449 S HN 0.428 nan 8.310 nan 0.000 0.451 450 M N 1.156 120.649 119.600 -0.179 0.000 2.149 450 M HA -0.127 4.353 4.480 -0.000 0.000 0.261 450 M C 2.359 178.358 176.300 -0.502 0.000 1.064 450 M CA 1.512 56.559 55.300 -0.420 0.000 1.102 450 M CB -0.421 31.704 32.600 -0.791 0.000 1.369 450 M HN 0.334 nan 8.290 nan 0.000 0.408 451 K N 0.694 120.878 120.400 -0.359 0.000 2.103 451 K HA -0.176 4.144 4.320 -0.000 0.000 0.207 451 K C 1.631 178.246 176.600 0.025 0.000 1.048 451 K CA 1.287 57.544 56.287 -0.050 0.000 0.930 451 K CB 0.117 32.679 32.500 0.105 0.000 0.716 451 K HN 0.243 nan 8.250 nan 0.000 0.444 452 K N 0.098 120.501 120.400 0.004 0.000 2.379 452 K HA 0.063 4.383 4.320 -0.000 0.000 0.194 452 K C 1.677 178.293 176.600 0.028 0.000 1.031 452 K CA 0.312 56.618 56.287 0.032 0.000 1.037 452 K CB 0.452 32.970 32.500 0.030 0.000 0.824 452 K HN 0.231 nan 8.250 nan 0.000 0.516 453 L N -0.830 120.398 121.223 0.009 0.000 2.590 453 L HA 0.072 4.412 4.340 -0.000 0.000 0.227 453 L C 1.903 178.802 176.870 0.049 0.000 1.099 453 L CA -0.005 54.845 54.840 0.017 0.000 0.872 453 L CB -0.175 41.885 42.059 0.001 0.000 1.088 453 L HN -0.006 nan 8.230 nan 0.000 0.479 454 Y N 1.795 122.048 120.300 -0.078 0.000 2.256 454 Y HA -0.308 4.242 4.550 0.000 0.000 0.288 454 Y C 2.819 178.740 175.900 0.036 0.000 1.155 454 Y CA 1.396 59.484 58.100 -0.020 0.000 1.203 454 Y CB -0.226 38.252 38.460 0.029 0.000 0.980 454 Y HN 0.282 nan 8.280 nan 0.000 0.530 455 S N -0.831 114.859 115.700 -0.015 0.000 2.500 455 S HA -0.209 4.261 4.470 -0.000 0.000 0.239 455 S C 1.472 176.001 174.600 -0.117 0.000 0.989 455 S CA 1.227 59.379 58.200 -0.081 0.000 0.951 455 S CB -0.477 62.726 63.200 0.004 0.000 0.759 455 S HN 0.678 nan 8.310 nan 0.000 0.523 456 Q N 0.524 120.262 119.800 -0.103 0.000 2.403 456 Q HA 0.260 4.600 4.340 -0.000 0.000 0.203 456 Q C -0.464 175.466 176.000 -0.116 0.000 0.932 456 Q CA -0.031 55.721 55.803 -0.084 0.000 0.945 456 Q CB 0.371 29.079 28.738 -0.049 0.000 1.045 456 Q HN 0.390 nan 8.270 nan 0.000 0.511 457 V N 1.964 121.751 119.914 -0.212 0.000 2.405 457 V HA 0.033 4.153 4.120 -0.000 0.000 0.264 457 V C 1.033 177.037 176.094 -0.149 0.000 1.048 457 V CA 0.774 62.958 62.300 -0.193 0.000 0.966 457 V CB 0.837 32.488 31.823 -0.286 0.000 1.015 457 V HN 0.378 nan 8.190 nan 0.000 0.477 458 T N -0.210 114.299 114.554 -0.075 0.000 2.986 458 T HA 0.291 4.641 4.350 -0.000 0.000 0.264 458 T C 0.079 174.784 174.700 0.009 0.000 0.964 458 T CA 0.310 62.391 62.100 -0.032 0.000 0.895 458 T CB 0.301 69.147 68.868 -0.036 0.000 1.163 458 T HN 0.698 nan 8.240 nan 0.000 0.517 459 D N -0.996 119.375 120.400 -0.047 0.000 2.768 459 D HA 0.495 5.135 4.640 -0.000 0.000 0.327 459 D C 1.295 177.273 176.300 -0.536 0.000 1.302 459 D CA -0.360 53.564 54.000 -0.128 0.000 0.897 459 D CB 0.192 40.931 40.800 -0.101 0.000 1.420 459 D HN -0.057 nan 8.370 nan 0.000 0.494 460 G N -0.785 107.466 108.800 -0.914 0.000 2.422 460 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.218 460 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.218 460 G C 0.784 175.417 174.900 -0.446 0.000 1.146 460 G CA 0.940 45.372 45.100 -1.113 0.000 0.769 460 G HN 0.506 nan 8.290 nan 0.000 0.547 461 D N 0.887 121.123 120.400 -0.274 0.000 2.117 461 D HA -0.105 4.535 4.640 -0.000 0.000 0.198 461 D C 2.983 179.209 176.300 -0.124 0.000 0.982 461 D CA 1.610 55.516 54.000 -0.157 0.000 0.828 461 D CB -0.283 40.449 40.800 -0.113 0.000 0.967 461 D HN 0.469 nan 8.370 nan 0.000 0.464 462 S N 0.066 115.690 115.700 -0.125 0.000 2.428 462 S HA -0.001 4.469 4.470 -0.000 0.000 0.230 462 S C 2.174 176.736 174.600 -0.063 0.000 1.014 462 S CA 0.936 59.086 58.200 -0.084 0.000 0.957 462 S CB -0.556 62.597 63.200 -0.078 0.000 0.784 462 S HN 0.245 nan 8.310 nan 0.000 0.499 463 G N 2.447 111.192 108.800 -0.092 0.000 2.453 463 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.215 463 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.215 463 G C 1.344 176.257 174.900 0.022 0.000 1.201 463 G CA 0.954 46.054 45.100 -0.000 0.000 0.784 463 G HN 0.466 nan 8.290 nan 0.000 0.545 464 L N 0.727 121.931 121.223 -0.031 0.000 2.079 464 L HA 0.004 4.344 4.340 -0.000 0.000 0.210 464 L C 2.671 179.541 176.870 0.001 0.000 1.081 464 L CA 2.274 57.112 54.840 -0.003 0.000 0.752 464 L CB -0.475 41.563 42.059 -0.034 0.000 0.896 464 L HN 0.251 nan 8.230 nan 0.000 0.433 465 R N -1.002 119.485 120.500 -0.021 0.000 2.075 465 R HA -0.109 4.231 4.340 -0.000 0.000 0.232 465 R C 2.078 178.381 176.300 0.005 0.000 1.126 465 R CA 1.771 57.860 56.100 -0.018 0.000 0.963 465 R CB -0.320 29.959 30.300 -0.035 0.000 0.858 465 R HN 0.368 nan 8.270 nan 0.000 0.435 466 V N 1.212 121.136 119.914 0.017 0.000 2.515 466 V HA -0.194 3.926 4.120 -0.000 0.000 0.250 466 V C 2.458 178.583 176.094 0.052 0.000 1.058 466 V CA 1.748 64.068 62.300 0.033 0.000 1.064 466 V CB -0.416 31.439 31.823 0.054 0.000 0.675 466 V HN 0.521 nan 8.190 nan 0.000 0.461 467 A N -0.280 122.580 122.820 0.066 0.000 1.873 467 A HA -0.144 4.176 4.320 -0.000 0.000 0.215 467 A C 2.358 179.990 177.584 0.080 0.000 1.186 467 A CA 1.993 54.078 52.037 0.081 0.000 0.616 467 A CB -0.616 18.440 19.000 0.093 0.000 0.823 467 A HN 0.333 nan 8.150 nan 0.000 0.442 468 V N 0.023 119.978 119.914 0.069 0.000 2.427 468 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 468 V C 2.479 178.640 176.094 0.111 0.000 1.051 468 V CA 2.254 64.606 62.300 0.087 0.000 1.048 468 V CB -0.690 31.169 31.823 0.060 0.000 0.666 468 V HN 0.772 nan 8.190 nan 0.000 0.456 469 E N 0.132 120.377 120.200 0.075 0.000 2.150 469 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 469 E C 2.202 178.884 176.600 0.137 0.000 0.985 469 E CA 1.090 57.543 56.400 0.088 0.000 0.814 469 E CB -0.154 29.562 29.700 0.028 0.000 0.752 469 E HN 0.585 nan 8.360 nan 0.000 0.466 470 A N 0.885 123.764 122.820 0.099 0.000 1.898 470 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 470 A C 2.143 179.798 177.584 0.118 0.000 1.181 470 A CA 0.863 52.955 52.037 0.092 0.000 0.620 470 A CB -0.575 18.460 19.000 0.058 0.000 0.819 470 A HN 0.293 nan 8.150 nan 0.000 0.442 471 L N -2.080 119.216 121.223 0.123 0.000 2.083 471 L HA -0.206 4.134 4.340 -0.000 0.000 0.209 471 L C 2.582 179.521 176.870 0.115 0.000 1.083 471 L CA 1.761 56.669 54.840 0.114 0.000 0.752 471 L CB -0.596 41.531 42.059 0.113 0.000 0.899 471 L HN 0.608 nan 8.230 nan 0.000 0.433 472 Y N 0.967 121.290 120.300 0.039 0.000 2.200 472 Y HA -0.278 4.272 4.550 0.000 0.000 0.290 472 Y C 2.398 178.303 175.900 0.008 0.000 1.137 472 Y CA 1.720 59.835 58.100 0.025 0.000 1.163 472 Y CB -0.089 38.387 38.460 0.027 0.000 0.988 472 Y HN 0.201 nan 8.280 nan 0.000 0.518 473 D N -0.044 120.446 120.400 0.149 0.000 2.144 473 D HA -0.170 4.470 4.640 -0.000 0.000 0.199 473 D C 2.256 178.531 176.300 -0.041 0.000 0.984 473 D CA 1.312 55.342 54.000 0.051 0.000 0.834 473 D CB -0.412 40.453 40.800 0.109 0.000 0.955 473 D HN 0.487 nan 8.370 nan 0.000 0.465 474 A N 1.357 124.198 122.820 0.035 0.000 1.883 474 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 474 A C 2.360 179.903 177.584 -0.069 0.000 1.186 474 A CA 2.392 54.472 52.037 0.071 0.000 0.624 474 A CB -0.758 18.317 19.000 0.125 0.000 0.822 474 A HN 0.244 nan 8.150 nan 0.000 0.444 475 A N -0.546 122.202 122.820 -0.120 0.000 1.972 475 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 475 A C 1.819 179.244 177.584 -0.264 0.000 1.169 475 A CA 2.066 53.996 52.037 -0.178 0.000 0.635 475 A CB -0.630 18.248 19.000 -0.204 0.000 0.810 475 A HN 0.483 nan 8.150 nan 0.000 0.446 476 D N -0.445 119.749 120.400 -0.343 0.000 2.218 476 D HA -0.101 4.539 4.640 -0.000 0.000 0.204 476 D C 0.931 177.036 176.300 -0.325 0.000 0.976 476 D CA 1.293 55.093 54.000 -0.332 0.000 0.853 476 D CB -0.007 40.611 40.800 -0.303 0.000 0.939 476 D HN 0.425 nan 8.370 nan 0.000 0.481 477 D N -1.048 119.076 120.400 -0.459 0.000 2.454 477 D HA 0.025 4.665 4.640 -0.000 0.000 0.214 477 D C -0.359 175.632 176.300 -0.515 0.000 1.088 477 D CA 0.044 53.615 54.000 -0.715 0.000 0.855 477 D CB 0.573 40.388 40.800 -1.642 0.000 1.025 477 D HN 0.146 nan 8.370 nan 0.000 0.502 478 D N 0.227 120.471 120.400 -0.260 0.000 2.453 478 D HA 0.066 4.706 4.640 -0.000 0.000 0.238 478 D C 1.259 177.537 176.300 -0.037 0.000 1.088 478 D CA -0.348 53.641 54.000 -0.019 0.000 0.854 478 D CB 1.291 42.190 40.800 0.165 0.000 1.076 478 D HN -0.187 nan 8.370 nan 0.000 0.533 479 S N 2.558 118.238 115.700 -0.033 0.000 2.465 479 S HA -0.177 4.293 4.470 -0.000 0.000 0.241 479 S C 1.758 176.347 174.600 -0.019 0.000 1.000 479 S CA 0.765 58.943 58.200 -0.036 0.000 0.964 479 S CB -0.173 63.010 63.200 -0.028 0.000 0.763 479 S HN 0.441 nan 8.310 nan 0.000 0.512 480 A N 0.518 123.340 122.820 0.004 0.000 2.238 480 A HA 0.340 4.660 4.320 -0.000 0.000 0.208 480 A C 0.896 178.485 177.584 0.007 0.000 1.177 480 A CA 0.257 52.299 52.037 0.008 0.000 0.804 480 A CB -0.217 18.797 19.000 0.022 0.000 0.823 480 A HN 0.441 nan 8.150 nan 0.000 0.482 481 T N 0.429 114.984 114.554 0.001 0.000 2.779 481 T HA 0.516 4.866 4.350 -0.000 0.000 0.280 481 T C 0.313 174.994 174.700 -0.032 0.000 0.987 481 T CA -0.035 62.064 62.100 -0.001 0.000 0.966 481 T CB 1.503 70.382 68.868 0.019 0.000 0.933 481 T HN 0.309 nan 8.240 nan 0.000 0.442 482 G N 1.874 110.658 108.800 -0.028 0.000 2.355 482 G HA2 0.525 4.485 3.960 -0.000 0.000 0.276 482 G HA3 0.525 4.485 3.960 -0.000 0.000 0.276 482 G C 0.522 175.390 174.900 -0.053 0.000 1.198 482 G CA -0.545 44.527 45.100 -0.046 0.000 0.876 482 G HN 0.853 nan 8.290 nan 0.000 0.478 483 G N 2.041 110.790 108.800 -0.084 0.000 2.588 483 G HA2 0.546 4.506 3.960 -0.000 0.000 0.281 483 G HA3 0.546 4.506 3.960 -0.000 0.000 0.281 483 G C -2.410 172.466 174.900 -0.039 0.000 1.236 483 G CA -1.043 44.007 45.100 -0.083 0.000 0.969 483 G HN 0.523 nan 8.290 nan 0.000 0.504 484 P HA 0.131 nan 4.420 nan 0.000 0.267 484 P C -0.806 176.377 177.300 -0.194 0.000 1.205 484 P CA -0.041 63.027 63.100 -0.053 0.000 0.765 484 P CB 0.831 32.664 31.700 0.222 0.000 0.828 485 D N 3.535 123.684 120.400 -0.418 0.000 2.467 485 D HA 0.083 4.723 4.640 -0.000 0.000 0.220 485 D C 0.705 176.786 176.300 -0.365 0.000 1.103 485 D CA -0.304 53.514 54.000 -0.304 0.000 0.886 485 D CB 0.513 41.164 40.800 -0.248 0.000 1.025 485 D HN -0.002 nan 8.370 nan 0.000 0.514 486 L N 3.850 124.971 121.223 -0.169 0.000 2.093 486 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 486 L C 2.448 179.300 176.870 -0.029 0.000 1.085 486 L CA 0.855 55.668 54.840 -0.045 0.000 0.755 486 L CB -0.577 41.512 42.059 0.050 0.000 0.904 486 L HN 0.330 nan 8.230 nan 0.000 0.435 487 V N -0.477 119.410 119.914 -0.045 0.000 2.343 487 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 487 V C 2.419 178.492 176.094 -0.035 0.000 1.051 487 V CA 1.706 63.990 62.300 -0.028 0.000 1.036 487 V CB -0.464 31.341 31.823 -0.029 0.000 0.654 487 V HN 0.423 nan 8.190 nan 0.000 0.451 488 R N -0.372 120.085 120.500 -0.071 0.000 2.300 488 R HA 0.267 4.607 4.340 -0.000 0.000 0.199 488 R C 1.437 177.699 176.300 -0.063 0.000 0.920 488 R CA 0.631 56.694 56.100 -0.061 0.000 1.046 488 R CB 0.302 30.558 30.300 -0.073 0.000 0.984 488 R HN 0.562 nan 8.270 nan 0.000 0.493 489 G N 2.141 110.875 108.800 -0.110 0.000 2.256 489 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.272 489 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.272 489 G C -0.073 174.737 174.900 -0.149 0.000 1.076 489 G CA -0.070 45.010 45.100 -0.033 0.000 0.882 489 G HN 0.231 nan 8.290 nan 0.000 0.497 490 I N -0.405 119.879 120.570 -0.477 0.000 2.378 490 I HA 0.704 4.874 4.170 -0.000 0.000 0.291 490 I C 0.043 175.768 176.117 -0.654 0.000 0.992 490 I CA -0.929 60.172 61.300 -0.332 0.000 1.154 490 I CB 1.136 39.021 38.000 -0.191 0.000 1.315 490 I HN 0.005 nan 8.210 nan 0.000 0.448 491 F N 5.327 125.283 119.950 0.010 0.000 2.640 491 F HA 0.580 5.107 4.527 0.000 0.000 0.324 491 F C -2.274 173.534 175.800 0.014 0.000 1.077 491 F CA -2.409 55.602 58.000 0.018 0.000 0.965 491 F CB 0.928 39.939 39.000 0.017 0.000 1.351 491 F HN 0.187 nan 8.300 nan 0.000 0.487 492 P HA 0.120 nan 4.420 nan 0.000 0.269 492 P C -0.531 176.835 177.300 0.109 0.000 1.217 492 P CA -0.097 63.078 63.100 0.124 0.000 0.783 492 P CB 0.418 32.195 31.700 0.127 0.000 0.898 493 T N -1.565 113.025 114.554 0.060 0.000 2.952 493 T HA 0.841 5.191 4.350 -0.000 0.000 0.286 493 T C -0.695 174.027 174.700 0.036 0.000 1.024 493 T CA -0.805 61.317 62.100 0.038 0.000 1.029 493 T CB 1.592 70.459 68.868 -0.003 0.000 1.094 493 T HN 0.471 nan 8.240 nan 0.000 0.515 494 A N 0.767 123.606 122.820 0.031 0.000 2.604 494 A HA 0.718 5.038 4.320 -0.000 0.000 0.295 494 A C -1.350 176.258 177.584 0.040 0.000 1.067 494 A CA -0.790 51.272 52.037 0.042 0.000 0.683 494 A CB 1.715 20.743 19.000 0.047 0.000 1.281 494 A HN 0.938 nan 8.150 nan 0.000 0.407 495 V N 2.133 122.082 119.914 0.059 0.000 2.656 495 V HA 0.543 4.663 4.120 -0.000 0.000 0.307 495 V C -0.616 175.532 176.094 0.089 0.000 1.051 495 V CA -0.305 62.033 62.300 0.064 0.000 0.893 495 V CB 1.762 33.629 31.823 0.073 0.000 0.999 495 V HN 0.754 nan 8.190 nan 0.000 0.426 496 I N 5.222 125.841 120.570 0.082 0.000 2.474 496 I HA 0.578 4.748 4.170 -0.000 0.000 0.294 496 I C -0.915 175.266 176.117 0.106 0.000 1.005 496 I CA -0.593 60.781 61.300 0.123 0.000 1.113 496 I CB 2.054 40.117 38.000 0.106 0.000 1.289 496 I HN 0.427 nan 8.210 nan 0.000 0.436 497 I N 4.998 125.655 120.570 0.146 0.000 2.533 497 I HA 0.398 4.568 4.170 -0.000 0.000 0.290 497 I C -1.230 174.923 176.117 0.059 0.000 1.056 497 I CA -0.539 60.816 61.300 0.092 0.000 1.057 497 I CB 1.975 40.058 38.000 0.138 0.000 1.240 497 I HN 0.562 nan 8.210 nan 0.000 0.423 498 D N 4.428 124.766 120.400 -0.102 0.000 2.867 498 D HA 0.451 5.091 4.640 -0.000 0.000 0.308 498 D C 0.763 176.564 176.300 -0.831 0.000 1.202 498 D CA -0.498 53.271 54.000 -0.385 0.000 1.035 498 D CB 0.874 41.609 40.800 -0.107 0.000 1.427 498 D HN 0.385 nan 8.370 nan 0.000 0.570 499 A N -0.490 121.727 122.820 -1.004 0.000 2.032 499 A HA -0.172 4.148 4.320 -0.000 0.000 0.221 499 A C 1.233 178.752 177.584 -0.108 0.000 1.165 499 A CA 1.805 53.442 52.037 -0.666 0.000 0.645 499 A CB -0.804 18.048 19.000 -0.245 0.000 0.807 499 A HN 0.535 nan 8.150 nan 0.000 0.453 500 D N -0.756 119.579 120.400 -0.109 0.000 2.336 500 D HA 0.355 4.995 4.640 -0.000 0.000 0.229 500 D C 1.071 177.297 176.300 -0.123 0.000 1.061 500 D CA 1.244 55.218 54.000 -0.044 0.000 0.875 500 D CB 0.036 40.807 40.800 -0.048 0.000 0.904 500 D HN 0.643 nan 8.370 nan 0.000 0.525 501 G N 0.350 109.023 108.800 -0.212 0.000 2.525 501 G HA2 0.112 4.072 3.960 -0.000 0.000 0.685 501 G HA3 0.112 4.072 3.960 -0.000 0.000 0.685 501 G C -0.702 174.038 174.900 -0.267 0.000 1.290 501 G CA -0.510 44.264 45.100 -0.544 0.000 0.915 501 G HN 0.329 nan 8.290 nan 0.000 0.548 502 A N -0.817 121.850 122.820 -0.255 0.000 2.328 502 A HA 0.765 5.085 4.320 -0.000 0.000 0.284 502 A C 0.133 177.678 177.584 -0.064 0.000 1.160 502 A CA 0.054 52.036 52.037 -0.091 0.000 0.818 502 A CB 1.157 20.129 19.000 -0.047 0.000 1.087 502 A HN 1.915 nan 8.150 nan 0.000 0.504 503 V N 3.191 123.091 119.914 -0.022 0.000 2.760 503 V HA 0.240 4.360 4.120 -0.000 0.000 0.309 503 V C -0.724 175.373 176.094 0.005 0.000 1.077 503 V CA -0.963 61.327 62.300 -0.016 0.000 0.910 503 V CB 2.137 33.946 31.823 -0.022 0.000 1.008 503 V HN 0.939 nan 8.190 nan 0.000 0.424 504 D N 2.451 122.853 120.400 0.003 0.000 2.425 504 D HA 0.216 4.856 4.640 -0.000 0.000 0.247 504 D C -0.084 176.218 176.300 0.004 0.000 1.147 504 D CA 0.208 54.213 54.000 0.008 0.000 0.879 504 D CB 1.963 42.766 40.800 0.005 0.000 1.179 504 D HN 0.224 nan 8.370 nan 0.000 0.456 505 V N 4.734 124.652 119.914 0.007 0.000 2.614 505 V HA 0.136 4.256 4.120 -0.000 0.000 0.291 505 V C -1.857 174.232 176.094 -0.007 0.000 1.049 505 V CA -1.264 61.035 62.300 -0.001 0.000 1.038 505 V CB 0.850 32.674 31.823 0.002 0.000 0.980 505 V HN 0.424 nan 8.190 nan 0.000 0.481 506 P HA 0.117 nan 4.420 nan 0.000 0.271 506 P C 0.849 178.130 177.300 -0.033 0.000 1.220 506 P CA -0.122 62.965 63.100 -0.022 0.000 0.768 506 P CB 0.634 32.317 31.700 -0.028 0.000 0.848 507 E N 2.424 122.612 120.200 -0.019 0.000 2.114 507 E HA -0.264 4.086 4.350 -0.000 0.000 0.199 507 E C 1.539 178.070 176.600 -0.115 0.000 1.008 507 E CA 2.009 58.395 56.400 -0.024 0.000 0.810 507 E CB -0.098 29.620 29.700 0.030 0.000 0.739 507 E HN 0.528 nan 8.360 nan 0.000 0.456 508 S N 0.226 115.868 115.700 -0.098 0.000 2.400 508 S HA -0.214 4.256 4.470 -0.000 0.000 0.232 508 S C 1.971 176.474 174.600 -0.163 0.000 1.025 508 S CA 1.253 59.373 58.200 -0.135 0.000 0.993 508 S CB -0.280 62.872 63.200 -0.080 0.000 0.808 508 S HN 0.150 nan 8.310 nan 0.000 0.478 509 R N 1.549 121.974 120.500 -0.124 0.000 2.073 509 R HA 0.273 4.613 4.340 -0.000 0.000 0.229 509 R C 2.025 178.235 176.300 -0.149 0.000 1.120 509 R CA 1.452 57.483 56.100 -0.115 0.000 0.967 509 R CB -1.038 29.216 30.300 -0.077 0.000 0.862 509 R HN 0.564 nan 8.270 nan 0.000 0.436 510 I N 0.610 121.086 120.570 -0.156 0.000 2.226 510 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 510 I C 2.327 178.225 176.117 -0.365 0.000 1.100 510 I CA 1.364 62.569 61.300 -0.160 0.000 1.374 510 I CB -0.450 37.513 38.000 -0.061 0.000 1.057 510 I HN 0.261 nan 8.210 nan 0.000 0.413 511 A N 0.356 122.764 122.820 -0.687 0.000 1.908 511 A HA -0.302 4.018 4.320 -0.000 0.000 0.218 511 A C 2.343 179.581 177.584 -0.577 0.000 1.181 511 A CA 2.198 53.456 52.037 -1.298 0.000 0.627 511 A CB -0.721 17.574 19.000 -1.175 0.000 0.818 511 A HN 0.544 nan 8.150 nan 0.000 0.445 512 E N -0.742 119.259 120.200 -0.331 0.000 2.051 512 E HA -0.184 4.165 4.350 -0.000 0.000 0.192 512 E C 1.825 178.338 176.600 -0.144 0.000 0.991 512 E CA 1.142 57.430 56.400 -0.187 0.000 0.799 512 E CB -0.151 29.466 29.700 -0.138 0.000 0.748 512 E HN 0.357 nan 8.360 nan 0.000 0.449 513 L N 1.056 122.196 121.223 -0.139 0.000 2.017 513 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 513 L C 2.545 179.367 176.870 -0.081 0.000 1.073 513 L CA 2.001 56.785 54.840 -0.094 0.000 0.745 513 L CB -1.583 40.434 42.059 -0.071 0.000 0.894 513 L HN 0.242 nan 8.230 nan 0.000 0.432 514 A N -0.427 122.356 122.820 -0.062 0.000 1.865 514 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 514 A C 2.443 180.032 177.584 0.007 0.000 1.191 514 A CA 1.867 53.928 52.037 0.040 0.000 0.623 514 A CB -0.543 18.618 19.000 0.269 0.000 0.826 514 A HN 0.379 nan 8.150 nan 0.000 0.444 515 R N -0.652 119.852 120.500 0.006 0.000 2.105 515 R HA -0.129 4.211 4.340 -0.000 0.000 0.239 515 R C 2.463 178.736 176.300 -0.044 0.000 1.135 515 R CA 1.247 57.352 56.100 0.009 0.000 0.967 515 R CB -0.520 29.779 30.300 -0.001 0.000 0.861 515 R HN 0.548 nan 8.270 nan 0.000 0.442 516 A N 1.281 124.060 122.820 -0.070 0.000 1.902 516 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 516 A C 2.165 179.683 177.584 -0.111 0.000 1.181 516 A CA 1.169 53.159 52.037 -0.078 0.000 0.623 516 A CB -0.443 18.512 19.000 -0.075 0.000 0.818 516 A HN 0.167 nan 8.150 nan 0.000 0.443 517 I N -0.200 120.274 120.570 -0.160 0.000 2.163 517 I HA -0.294 3.876 4.170 -0.000 0.000 0.243 517 I C 2.333 178.255 176.117 -0.325 0.000 1.085 517 I CA 1.465 62.603 61.300 -0.270 0.000 1.347 517 I CB -0.321 37.437 38.000 -0.404 0.000 1.044 517 I HN 0.327 nan 8.210 nan 0.000 0.408 518 I N 0.488 120.885 120.570 -0.288 0.000 2.127 518 I HA -0.305 3.865 4.170 -0.000 0.000 0.241 518 I C 2.448 178.517 176.117 -0.079 0.000 1.075 518 I CA 1.667 62.864 61.300 -0.172 0.000 1.334 518 I CB -0.481 37.501 38.000 -0.031 0.000 1.040 518 I HN 0.258 nan 8.210 nan 0.000 0.405 519 E N 0.147 120.311 120.200 -0.059 0.000 2.110 519 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 519 E C 2.236 178.810 176.600 -0.042 0.000 0.988 519 E CA 1.498 57.877 56.400 -0.036 0.000 0.804 519 E CB -0.167 29.514 29.700 -0.030 0.000 0.745 519 E HN 0.363 nan 8.360 nan 0.000 0.458 520 S N 0.677 116.338 115.700 -0.065 0.000 2.343 520 S HA -0.165 4.305 4.470 -0.000 0.000 0.219 520 S C 1.954 176.526 174.600 -0.047 0.000 1.033 520 S CA 0.969 59.133 58.200 -0.059 0.000 1.014 520 S CB -0.029 63.124 63.200 -0.078 0.000 0.915 520 S HN 0.114 nan 8.310 nan 0.000 0.435 521 R N 1.458 121.920 120.500 -0.063 0.000 2.159 521 R HA 0.122 4.462 4.340 -0.000 0.000 0.237 521 R C 1.351 177.651 176.300 -0.000 0.000 1.131 521 R CA 0.398 56.484 56.100 -0.023 0.000 0.982 521 R CB -1.247 29.049 30.300 -0.007 0.000 0.868 521 R HN 0.373 nan 8.270 nan 0.000 0.453 522 S N 0.000 115.697 115.700 -0.005 0.000 2.498 522 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 522 S CA 0.000 58.203 58.200 0.005 0.000 1.107 522 S CB 0.000 63.203 63.200 0.005 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517