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 3d9a_1_H DATA FIRST_RESID 301 DATA SEQUENCE DVQLQESGPS LVKPSQTLSL TcSVTGDSIT SDYWSWIRKF PGNRLEYMGY DATA SEQUENCE VSYSGSTYYN PSLKSRISIT RDTSKNQYYL DLNSVTTEDT ATYYcANWDG DATA SEQUENCE DYWGQGTLVT VSAAKTTPPS VYPLAPGSAA QTNSMVTLGc LVKGYFPEPV DATA SEQUENCE TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSTWPS ETVTcNVAHP DATA SEQUENCE ASSTKVDKKI 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 D HA 0.000 nan 4.640 nan 0.000 0.175 301 D C 0.000 176.206 176.300 -0.157 0.000 2.045 301 D CA 0.000 53.951 54.000 -0.082 0.000 0.868 301 D CB 0.000 40.781 40.800 -0.032 0.000 0.688 302 V N 2.046 121.750 119.914 -0.350 0.000 2.508 302 V HA 0.195 4.314 4.120 -0.002 0.000 0.281 302 V C 0.401 176.290 176.094 -0.341 0.000 1.041 302 V CA 0.247 62.282 62.300 -0.441 0.000 1.016 302 V CB 0.909 32.200 31.823 -0.887 0.000 0.984 302 V HN 0.452 nan 8.190 nan 0.000 0.478 303 Q N 4.219 123.930 119.800 -0.148 0.000 2.356 303 Q HA 0.617 4.956 4.340 -0.002 0.000 0.270 303 Q C -1.671 174.317 176.000 -0.021 0.000 1.058 303 Q CA -0.912 54.860 55.803 -0.051 0.000 0.802 303 Q CB 2.665 31.385 28.738 -0.030 0.000 1.303 303 Q HN 0.479 nan 8.270 nan 0.000 0.444 304 L N 2.231 123.473 121.223 0.032 0.000 2.322 304 L HA 0.415 4.753 4.340 -0.002 0.000 0.281 304 L C -0.694 176.182 176.870 0.011 0.000 1.014 304 L CA -0.261 54.586 54.840 0.012 0.000 0.815 304 L CB 1.825 43.925 42.059 0.068 0.000 1.247 304 L HN 0.535 nan 8.230 nan 0.000 0.421 305 Q N 1.784 121.563 119.800 -0.035 0.000 2.310 305 Q HA 0.501 4.840 4.340 -0.002 0.000 0.270 305 Q C -1.211 174.769 176.000 -0.032 0.000 1.025 305 Q CA -0.462 55.332 55.803 -0.015 0.000 0.772 305 Q CB 1.544 30.271 28.738 -0.018 0.000 1.253 305 Q HN 0.542 nan 8.270 nan 0.000 0.450 306 E N 1.105 121.310 120.200 0.009 0.000 2.313 306 E HA 0.596 4.944 4.350 -0.002 0.000 0.272 306 E C -0.889 175.730 176.600 0.032 0.000 1.038 306 E CA -0.210 56.215 56.400 0.043 0.000 0.863 306 E CB 1.385 31.150 29.700 0.108 0.000 1.060 306 E HN 0.640 nan 8.360 nan 0.000 0.402 307 S N 0.440 116.163 115.700 0.038 0.000 2.607 307 S HA 0.929 5.398 4.470 -0.002 0.000 0.273 307 S C -0.164 174.439 174.600 0.004 0.000 1.148 307 S CA -0.402 57.806 58.200 0.013 0.000 0.833 307 S CB 2.014 65.218 63.200 0.007 0.000 1.130 307 S HN 0.906 nan 8.310 nan 0.000 0.470 308 G N 0.490 109.277 108.800 -0.022 0.000 2.351 308 G HA2 0.383 4.342 3.960 -0.002 0.000 0.353 308 G HA3 0.383 4.342 3.960 -0.002 0.000 0.353 308 G C -3.543 171.318 174.900 -0.065 0.000 1.358 308 G CA -0.875 44.196 45.100 -0.049 0.000 0.995 308 G HN 0.772 nan 8.290 nan 0.000 0.611 309 P HA 0.308 nan 4.420 nan 0.000 0.269 309 P C 0.945 178.195 177.300 -0.083 0.000 1.209 309 P CA 0.309 63.365 63.100 -0.073 0.000 0.776 309 P CB 1.137 32.795 31.700 -0.070 0.000 0.876 310 S N 1.320 116.980 115.700 -0.067 0.000 2.535 310 S HA 0.179 4.648 4.470 -0.002 0.000 0.214 310 S C 0.251 174.821 174.600 -0.049 0.000 0.980 310 S CA -0.072 58.090 58.200 -0.063 0.000 0.907 310 S CB -0.261 62.899 63.200 -0.067 0.000 0.790 310 S HN 0.316 nan 8.310 nan 0.000 0.510 311 L N 1.539 122.741 121.223 -0.035 0.000 2.438 311 L HA 0.738 5.076 4.340 -0.002 0.000 0.270 311 L C -1.530 175.347 176.870 0.012 0.000 0.972 311 L CA -0.645 54.199 54.840 0.007 0.000 0.831 311 L CB 2.147 44.222 42.059 0.028 0.000 1.273 311 L HN 0.034 nan 8.230 nan 0.000 0.405 312 V N 4.278 124.208 119.914 0.026 0.000 2.709 312 V HA 0.519 4.637 4.120 -0.002 0.000 0.308 312 V C -0.256 175.862 176.094 0.039 0.000 1.062 312 V CA -0.985 61.320 62.300 0.008 0.000 0.901 312 V CB 2.093 33.898 31.823 -0.031 0.000 1.003 312 V HN 0.661 nan 8.190 nan 0.000 0.425 313 K N 3.885 124.302 120.400 0.029 0.000 2.218 313 K HA 0.391 4.710 4.320 -0.002 0.000 0.276 313 K C -2.579 174.034 176.600 0.023 0.000 1.022 313 K CA -1.538 54.769 56.287 0.033 0.000 0.946 313 K CB 0.735 33.248 32.500 0.023 0.000 1.000 313 K HN 0.366 nan 8.250 nan 0.000 0.468 314 P HA -0.153 nan 4.420 nan 0.000 0.263 314 P C 0.175 177.481 177.300 0.009 0.000 1.175 314 P CA 0.814 63.926 63.100 0.020 0.000 0.761 314 P CB 0.575 32.286 31.700 0.019 0.000 0.794 315 S N -0.064 115.640 115.700 0.006 0.000 2.857 315 S HA -0.188 4.281 4.470 -0.002 0.000 0.268 315 S C 0.449 175.043 174.600 -0.009 0.000 1.297 315 S CA 0.722 58.921 58.200 -0.001 0.000 1.280 315 S CB -1.767 61.432 63.200 -0.002 0.000 1.562 315 S HN 0.486 nan 8.310 nan 0.000 0.661 316 Q N 1.238 121.031 119.800 -0.011 0.000 2.162 316 Q HA 0.607 4.945 4.340 -0.002 0.000 0.197 316 Q C -0.004 175.975 176.000 -0.035 0.000 1.013 316 Q CA 0.081 55.871 55.803 -0.023 0.000 1.040 316 Q CB 0.567 29.293 28.738 -0.021 0.000 1.114 316 Q HN 0.482 nan 8.270 nan 0.000 0.547 317 T N 1.361 115.885 114.554 -0.051 0.000 2.795 317 T HA 0.433 4.782 4.350 -0.002 0.000 0.282 317 T C -0.189 174.452 174.700 -0.099 0.000 0.980 317 T CA -0.504 61.553 62.100 -0.073 0.000 1.012 317 T CB 0.384 69.207 68.868 -0.075 0.000 0.936 317 T HN 0.313 nan 8.240 nan 0.000 0.457 318 L N 3.398 124.543 121.223 -0.131 0.000 2.281 318 L HA 0.544 4.882 4.340 -0.002 0.000 0.285 318 L C -0.392 176.334 176.870 -0.241 0.000 1.074 318 L CA 0.066 54.786 54.840 -0.200 0.000 0.817 318 L CB 0.529 42.434 42.059 -0.256 0.000 1.168 318 L HN 0.565 nan 8.230 nan 0.000 0.434 319 S N 5.952 121.514 115.700 -0.231 0.000 2.521 319 S HA 0.734 5.203 4.470 -0.002 0.000 0.295 319 S C -0.768 173.690 174.600 -0.238 0.000 1.098 319 S CA -0.583 57.483 58.200 -0.223 0.000 0.999 319 S CB 1.792 64.904 63.200 -0.147 0.000 1.034 319 S HN 0.526 nan 8.310 nan 0.000 0.483 320 L N 1.550 122.603 121.223 -0.284 0.000 2.393 320 L HA 0.665 5.003 4.340 -0.002 0.000 0.260 320 L C -0.499 176.363 176.870 -0.013 0.000 1.002 320 L CA -0.693 54.024 54.840 -0.205 0.000 0.818 320 L CB 2.651 44.492 42.059 -0.363 0.000 1.369 320 L HN 0.500 nan 8.230 nan 0.000 0.412 321 T N 0.125 114.755 114.554 0.126 0.000 2.856 321 T HA 0.335 4.683 4.350 -0.002 0.000 0.283 321 T C -1.172 173.569 174.700 0.068 0.000 1.008 321 T CA -0.331 61.861 62.100 0.153 0.000 0.997 321 T CB 1.668 70.632 68.868 0.159 0.000 0.992 321 T HN 0.564 nan 8.240 nan 0.000 0.454 322 c N 3.275 121.738 118.600 -0.228 0.000 2.301 322 c HA 0.685 5.254 4.570 -0.002 0.000 0.323 322 c C 0.112 173.940 174.090 -0.437 0.000 1.265 322 c CA -0.410 55.641 56.329 -0.463 0.000 1.503 322 c CB -0.608 41.222 42.510 -1.133 0.000 2.195 322 c HN 0.887 nan 8.230 nan 0.000 0.477 323 S N 4.001 119.548 115.700 -0.254 0.000 2.442 323 S HA 0.628 5.096 4.470 -0.002 0.000 0.297 323 S C -0.459 174.030 174.600 -0.186 0.000 1.131 323 S CA -0.465 57.617 58.200 -0.198 0.000 1.092 323 S CB 1.356 64.490 63.200 -0.110 0.000 0.998 323 S HN 0.659 nan 8.310 nan 0.000 0.478 324 V N 3.530 123.317 119.914 -0.211 0.000 2.555 324 V HA 0.646 4.764 4.120 -0.002 0.000 0.302 324 V C 0.368 176.393 176.094 -0.114 0.000 1.038 324 V CA -0.765 61.416 62.300 -0.198 0.000 0.887 324 V CB 1.915 33.505 31.823 -0.389 0.000 0.991 324 V HN 0.984 nan 8.190 nan 0.000 0.434 325 T N 0.048 114.558 114.554 -0.074 0.000 2.912 325 T HA 0.679 5.027 4.350 -0.002 0.000 0.288 325 T C 0.863 175.538 174.700 -0.042 0.000 1.030 325 T CA 0.092 62.162 62.100 -0.050 0.000 1.020 325 T CB 1.654 70.495 68.868 -0.045 0.000 1.056 325 T HN 1.836 nan 8.240 nan 0.000 0.480 326 G N 0.701 109.487 108.800 -0.023 0.000 2.162 326 G HA2 -0.143 3.815 3.960 -0.002 0.000 0.260 326 G HA3 -0.143 3.815 3.960 -0.002 0.000 0.260 326 G C -0.230 174.683 174.900 0.021 0.000 0.976 326 G CA 0.306 45.395 45.100 -0.019 0.000 0.655 326 G HN 1.111 nan 8.290 nan 0.000 0.533 327 D N -0.349 120.093 120.400 0.071 0.000 2.419 327 D HA 0.420 5.058 4.640 -0.002 0.000 0.219 327 D C 0.035 176.452 176.300 0.196 0.000 1.349 327 D CA 0.405 54.505 54.000 0.167 0.000 0.964 327 D CB 0.798 41.774 40.800 0.294 0.000 1.463 327 D HN 0.230 nan 8.370 nan 0.000 0.573 328 S N 3.647 119.438 115.700 0.152 0.000 2.558 328 S HA 0.031 4.500 4.470 -0.002 0.000 0.288 328 S C 2.055 176.794 174.600 0.232 0.000 1.318 328 S CA -0.441 57.840 58.200 0.135 0.000 1.056 328 S CB 0.224 63.490 63.200 0.109 0.000 0.853 328 S HN 0.417 nan 8.310 nan 0.000 0.505 329 I N 4.345 124.998 120.570 0.139 0.000 2.208 329 I HA -0.139 4.030 4.170 -0.002 0.000 0.245 329 I C 2.469 178.812 176.117 0.377 0.000 1.097 329 I CA 1.981 63.384 61.300 0.171 0.000 1.363 329 I CB -2.042 35.932 38.000 -0.044 0.000 1.051 329 I HN 0.861 nan 8.210 nan 0.000 0.413 330 T N -3.100 111.596 114.554 0.237 0.000 3.148 330 T HA 0.078 4.427 4.350 -0.002 0.000 0.253 330 T C 1.329 176.172 174.700 0.238 0.000 1.134 330 T CA 0.275 62.514 62.100 0.232 0.000 1.051 330 T CB -0.236 68.730 68.868 0.162 0.000 0.959 330 T HN 0.096 nan 8.240 nan 0.000 0.525 331 S N 1.120 116.960 115.700 0.233 0.000 2.582 331 S HA 0.278 4.746 4.470 -0.002 0.000 0.234 331 S C -0.164 174.508 174.600 0.121 0.000 0.961 331 S CA -0.552 57.740 58.200 0.153 0.000 0.953 331 S CB 0.059 63.327 63.200 0.114 0.000 0.800 331 S HN 0.553 nan 8.310 nan 0.000 0.471 332 D N -0.721 119.780 120.400 0.168 0.000 2.768 332 D HA 0.304 4.942 4.640 -0.002 0.000 0.327 332 D C -1.866 174.335 176.300 -0.164 0.000 1.302 332 D CA -0.385 53.526 54.000 -0.148 0.000 0.897 332 D CB 1.188 41.683 40.800 -0.508 0.000 1.420 332 D HN -0.061 nan 8.370 nan 0.000 0.494 333 Y N -0.271 119.550 120.300 -0.798 0.000 2.409 333 Y HA 0.544 5.092 4.550 -0.003 0.000 0.339 333 Y C -0.452 174.917 175.900 -0.885 0.000 1.033 333 Y CA -1.015 56.720 58.100 -0.610 0.000 1.094 333 Y CB 1.251 39.383 38.460 -0.546 0.000 1.210 333 Y HN 0.202 nan 8.280 nan 0.000 0.456 334 W N 0.681 121.984 121.300 0.006 0.000 2.883 334 W HA 0.699 5.358 4.660 -0.001 0.000 0.335 334 W C -0.684 175.740 176.519 -0.159 0.000 1.083 334 W CA -0.499 56.628 57.345 -0.363 0.000 1.233 334 W CB 2.219 30.931 29.460 -1.247 0.000 1.412 334 W HN 0.279 nan 8.180 nan 0.000 0.490 335 S N 0.810 116.584 115.700 0.125 0.000 2.634 335 S HA 0.613 5.082 4.470 -0.002 0.000 0.296 335 S C -1.743 172.818 174.600 -0.066 0.000 1.104 335 S CA -0.793 57.513 58.200 0.176 0.000 0.920 335 S CB 1.521 64.781 63.200 0.099 0.000 1.111 335 S HN 0.415 nan 8.310 nan 0.000 0.493 336 W N 1.069 122.482 121.300 0.189 0.000 2.785 336 W HA 0.741 5.400 4.660 -0.002 0.000 0.333 336 W C -1.040 175.430 176.519 -0.082 0.000 1.062 336 W CA -0.420 56.995 57.345 0.116 0.000 1.233 336 W CB 1.017 30.609 29.460 0.220 0.000 1.413 336 W HN 0.353 nan 8.180 nan 0.000 0.489 337 I N 3.158 123.834 120.570 0.178 0.000 2.686 337 I HA 0.535 4.703 4.170 -0.002 0.000 0.295 337 I C -0.381 175.832 176.117 0.160 0.000 1.114 337 I CA -1.160 60.169 61.300 0.048 0.000 1.038 337 I CB 2.072 40.047 38.000 -0.040 0.000 1.238 337 I HN 0.407 nan 8.210 nan 0.000 0.420 338 R N 3.242 123.712 120.500 -0.051 0.000 2.795 338 R HA 0.738 5.077 4.340 -0.002 0.000 0.275 338 R C -1.234 174.891 176.300 -0.293 0.000 0.981 338 R CA -1.089 54.809 56.100 -0.338 0.000 0.917 338 R CB 2.130 31.855 30.300 -0.958 0.000 1.202 338 R HN 0.476 nan 8.270 nan 0.000 0.469 339 K N 2.837 123.087 120.400 -0.250 0.000 2.483 339 K HA 0.288 4.606 4.320 -0.002 0.000 0.256 339 K C -1.314 175.173 176.600 -0.188 0.000 0.961 339 K CA -0.610 55.614 56.287 -0.105 0.000 0.873 339 K CB 0.767 33.351 32.500 0.140 0.000 1.107 339 K HN 0.411 nan 8.250 nan 0.000 0.432 340 F N 4.203 124.166 119.950 0.022 0.000 2.403 340 F HA 0.231 4.757 4.527 -0.002 0.000 0.320 340 F C -1.029 174.797 175.800 0.043 0.000 1.176 340 F CA -1.886 56.128 58.000 0.024 0.000 1.206 340 F CB 0.128 39.146 39.000 0.030 0.000 1.235 340 F HN 0.563 nan 8.300 nan 0.000 0.565 341 P HA -0.211 nan 4.420 nan 0.000 0.222 341 P C 0.992 178.369 177.300 0.129 0.000 1.155 341 P CA 2.035 65.232 63.100 0.162 0.000 0.890 341 P CB -0.062 31.726 31.700 0.146 0.000 0.790 342 G N -1.213 107.664 108.800 0.129 0.000 3.639 342 G HA2 0.019 3.978 3.960 -0.002 0.000 0.279 342 G HA3 0.019 3.978 3.960 -0.002 0.000 0.279 342 G C -0.024 174.931 174.900 0.093 0.000 1.312 342 G CA -0.240 44.916 45.100 0.094 0.000 1.355 342 G HN 0.118 nan 8.290 nan 0.000 0.595 343 N N -0.007 118.753 118.700 0.100 0.000 2.735 343 N HA -0.148 4.591 4.740 -0.002 0.000 0.248 343 N C 0.049 175.620 175.510 0.103 0.000 1.083 343 N CA 0.758 53.858 53.050 0.084 0.000 0.703 343 N CB -0.661 37.857 38.487 0.052 0.000 1.005 343 N HN 0.564 nan 8.380 nan 0.000 0.550 344 R N 0.499 121.097 120.500 0.164 0.000 2.198 344 R HA 0.404 4.743 4.340 -0.002 0.000 0.339 344 R C 0.255 176.702 176.300 0.244 0.000 1.020 344 R CA -0.405 55.823 56.100 0.213 0.000 0.864 344 R CB 0.954 31.412 30.300 0.263 0.000 1.105 344 R HN 0.105 nan 8.270 nan 0.000 0.463 345 L N 2.340 123.662 121.223 0.165 0.000 2.307 345 L HA 0.350 4.689 4.340 -0.002 0.000 0.282 345 L C 0.234 177.208 176.870 0.173 0.000 1.051 345 L CA -0.226 54.688 54.840 0.123 0.000 0.804 345 L CB 1.378 43.495 42.059 0.097 0.000 1.197 345 L HN 0.550 nan 8.230 nan 0.000 0.431 346 E N 2.349 122.628 120.200 0.131 0.000 2.224 346 E HA 0.195 4.544 4.350 -0.002 0.000 0.265 346 E C -1.698 175.016 176.600 0.190 0.000 0.878 346 E CA -0.736 55.785 56.400 0.202 0.000 0.759 346 E CB 1.496 31.352 29.700 0.260 0.000 1.164 346 E HN 0.450 nan 8.360 nan 0.000 0.414 347 Y N 5.519 125.916 120.300 0.161 0.000 2.486 347 Y HA 0.106 4.654 4.550 -0.002 0.000 0.348 347 Y C 1.072 177.110 175.900 0.230 0.000 1.000 347 Y CA 0.117 58.328 58.100 0.187 0.000 1.253 347 Y CB 0.632 39.189 38.460 0.162 0.000 1.140 347 Y HN 0.699 nan 8.280 nan 0.000 0.526 348 M N 3.472 123.267 119.600 0.325 0.000 2.248 348 M HA 0.197 4.676 4.480 -0.002 0.000 0.265 348 M C 0.965 177.559 176.300 0.491 0.000 1.079 348 M CA 1.202 56.718 55.300 0.360 0.000 1.150 348 M CB 0.114 32.898 32.600 0.307 0.000 1.366 348 M HN 0.772 nan 8.290 nan 0.000 0.433 349 G N -0.756 108.415 108.800 0.619 0.000 2.316 349 G HA2 0.408 4.366 3.960 -0.002 0.000 0.296 349 G HA3 0.408 4.366 3.960 -0.002 0.000 0.296 349 G C -2.255 173.086 174.900 0.735 0.000 1.399 349 G CA -0.900 44.595 45.100 0.660 0.000 0.833 349 G HN 0.314 nan 8.290 nan 0.000 0.565 350 Y N -2.084 118.516 120.300 0.500 0.000 2.615 350 Y HA 0.832 5.380 4.550 -0.003 0.000 0.341 350 Y C -1.316 174.736 175.900 0.254 0.000 1.089 350 Y CA -1.726 56.620 58.100 0.410 0.000 1.049 350 Y CB 1.920 40.669 38.460 0.482 0.000 1.296 350 Y HN 0.960 nan 8.280 nan 0.000 0.470 351 V N 3.201 123.312 119.914 0.327 0.000 2.487 351 V HA 0.692 4.811 4.120 -0.002 0.000 0.298 351 V C -0.398 175.738 176.094 0.070 0.000 1.028 351 V CA -0.069 62.295 62.300 0.107 0.000 0.860 351 V CB 1.389 33.289 31.823 0.127 0.000 0.991 351 V HN 1.170 nan 8.190 nan 0.000 0.427 352 S N 5.444 121.039 115.700 -0.175 0.000 2.713 352 S HA 0.333 4.801 4.470 -0.002 0.000 0.277 352 S C 0.937 175.284 174.600 -0.421 0.000 1.168 352 S CA 0.164 57.952 58.200 -0.687 0.000 0.994 352 S CB 0.691 63.282 63.200 -1.016 0.000 1.054 352 S HN 1.076 nan 8.310 nan 0.000 0.555 353 Y N 0.162 120.172 120.300 -0.485 0.000 2.256 353 Y HA -0.078 4.471 4.550 -0.001 0.000 0.288 353 Y C 2.137 177.993 175.900 -0.072 0.000 1.155 353 Y CA 1.345 59.386 58.100 -0.098 0.000 1.203 353 Y CB -1.010 37.473 38.460 0.038 0.000 0.980 353 Y HN 0.639 nan 8.280 nan 0.000 0.530 354 S N -0.503 114.569 115.700 -1.046 0.000 2.603 354 S HA 0.299 4.768 4.470 -0.002 0.000 0.220 354 S C 1.770 176.156 174.600 -0.357 0.000 0.967 354 S CA 0.339 58.072 58.200 -0.779 0.000 0.920 354 S CB -0.494 62.209 63.200 -0.828 0.000 0.773 354 S HN 1.160 nan 8.310 nan 0.000 0.529 355 G N 1.346 109.985 108.800 -0.269 0.000 2.176 355 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.253 355 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.253 355 G C 0.187 174.971 174.900 -0.194 0.000 0.979 355 G CA 0.125 45.132 45.100 -0.156 0.000 0.641 355 G HN 1.374 nan 8.290 nan 0.000 0.530 356 S N 0.548 116.084 115.700 -0.272 0.000 2.562 356 S HA 0.570 5.039 4.470 -0.002 0.000 0.281 356 S C 0.340 174.712 174.600 -0.379 0.000 1.333 356 S CA 0.755 58.761 58.200 -0.324 0.000 1.052 356 S CB 1.536 64.541 63.200 -0.326 0.000 0.884 356 S HN 1.562 nan 8.310 nan 0.000 0.506 357 T N 0.009 114.239 114.554 -0.539 0.000 2.885 357 T HA 0.620 4.969 4.350 -0.002 0.000 0.285 357 T C -1.320 172.766 174.700 -1.024 0.000 1.019 357 T CA -0.694 61.001 62.100 -0.675 0.000 1.010 357 T CB 0.627 69.036 68.868 -0.765 0.000 1.022 357 T HN 0.616 nan 8.240 nan 0.000 0.466 358 Y N 0.847 120.668 120.300 -0.799 0.000 2.338 358 Y HA 0.567 5.116 4.550 -0.003 0.000 0.333 358 Y C -1.034 174.671 175.900 -0.325 0.000 0.968 358 Y CA -1.035 56.715 58.100 -0.583 0.000 1.123 358 Y CB 1.562 39.636 38.460 -0.644 0.000 1.165 358 Y HN 0.624 nan 8.280 nan 0.000 0.452 359 Y N 1.434 121.793 120.300 0.097 0.000 2.429 359 Y HA 0.263 4.812 4.550 -0.001 0.000 0.342 359 Y C 0.269 176.268 175.900 0.165 0.000 1.004 359 Y CA -2.065 56.118 58.100 0.139 0.000 1.075 359 Y CB 1.129 39.640 38.460 0.086 0.000 1.214 359 Y HN 0.546 nan 8.280 nan 0.000 0.455 360 N N 3.853 122.777 118.700 0.374 0.000 2.454 360 N HA 0.024 4.763 4.740 -0.002 0.000 0.260 360 N C -1.935 173.706 175.510 0.218 0.000 1.218 360 N CA -1.072 52.143 53.050 0.276 0.000 0.904 360 N CB 1.294 39.944 38.487 0.272 0.000 1.065 360 N HN 0.315 nan 8.380 nan 0.000 0.462 361 P HA -0.141 nan 4.420 nan 0.000 0.218 361 P C 1.243 178.613 177.300 0.117 0.000 1.146 361 P CA 1.278 64.459 63.100 0.135 0.000 0.813 361 P CB 0.054 31.821 31.700 0.111 0.000 0.778 362 S N -1.379 114.397 115.700 0.127 0.000 2.440 362 S HA -0.114 4.355 4.470 -0.002 0.000 0.238 362 S C 1.333 175.995 174.600 0.104 0.000 1.010 362 S CA 1.203 59.471 58.200 0.113 0.000 0.972 362 S CB -1.012 62.269 63.200 0.135 0.000 0.774 362 S HN 0.033 nan 8.310 nan 0.000 0.501 363 L N 0.270 121.558 121.223 0.110 0.000 2.858 363 L HA 0.418 4.756 4.340 -0.002 0.000 0.251 363 L C 0.509 177.397 176.870 0.030 0.000 1.149 363 L CA -0.057 54.826 54.840 0.073 0.000 0.955 363 L CB -0.178 41.930 42.059 0.082 0.000 1.289 363 L HN 0.060 nan 8.230 nan 0.000 0.542 364 K N 1.081 121.519 120.400 0.064 0.000 2.472 364 K HA 0.116 4.435 4.320 -0.002 0.000 0.280 364 K C 1.215 177.827 176.600 0.021 0.000 1.028 364 K CA 0.975 57.298 56.287 0.060 0.000 1.045 364 K CB 0.237 32.788 32.500 0.085 0.000 0.902 364 K HN 0.335 nan 8.250 nan 0.000 0.478 365 S N 1.761 117.458 115.700 -0.005 0.000 2.488 365 S HA -0.180 4.288 4.470 -0.002 0.000 0.258 365 S C 0.703 175.277 174.600 -0.043 0.000 1.281 365 S CA 0.962 59.153 58.200 -0.015 0.000 1.334 365 S CB -0.914 62.288 63.200 0.004 0.000 1.647 365 S HN 0.841 nan 8.310 nan 0.000 0.635 366 R N 0.070 120.529 120.500 -0.068 0.000 2.373 366 R HA 0.549 4.888 4.340 -0.002 0.000 0.221 366 R C 0.674 176.894 176.300 -0.135 0.000 0.893 366 R CA 0.567 56.622 56.100 -0.074 0.000 1.049 366 R CB 0.656 30.935 30.300 -0.035 0.000 1.119 366 R HN 0.675 nan 8.270 nan 0.000 0.535 367 I N 0.592 121.013 120.570 -0.249 0.000 2.493 367 I HA 0.269 4.437 4.170 -0.002 0.000 0.298 367 I C -1.019 174.775 176.117 -0.538 0.000 0.998 367 I CA -0.490 60.590 61.300 -0.367 0.000 1.137 367 I CB 1.995 39.755 38.000 -0.400 0.000 1.310 367 I HN -0.138 nan 8.210 nan 0.000 0.445 368 S N 7.452 122.967 115.700 -0.308 0.000 2.557 368 S HA 0.653 5.121 4.470 -0.002 0.000 0.291 368 S C -1.032 173.614 174.600 0.078 0.000 1.116 368 S CA -0.619 57.511 58.200 -0.117 0.000 0.992 368 S CB 1.130 64.315 63.200 -0.024 0.000 1.028 368 S HN 0.502 nan 8.310 nan 0.000 0.484 369 I N 4.360 125.140 120.570 0.349 0.000 2.418 369 I HA 0.455 4.623 4.170 -0.002 0.000 0.287 369 I C 0.130 176.481 176.117 0.390 0.000 1.008 369 I CA -0.368 61.202 61.300 0.451 0.000 1.104 369 I CB 2.200 40.580 38.000 0.633 0.000 1.264 369 I HN 0.797 nan 8.210 nan 0.000 0.438 370 T N 2.877 117.678 114.554 0.412 0.000 2.864 370 T HA 0.723 5.072 4.350 -0.002 0.000 0.289 370 T C -0.459 174.500 174.700 0.432 0.000 1.082 370 T CA -1.117 61.196 62.100 0.354 0.000 1.009 370 T CB 2.217 71.255 68.868 0.283 0.000 1.234 370 T HN 0.493 nan 8.240 nan 0.000 0.526 371 R N -0.111 120.591 120.500 0.336 0.000 2.795 371 R HA 0.642 4.981 4.340 -0.002 0.000 0.275 371 R C -1.747 174.721 176.300 0.280 0.000 0.981 371 R CA -0.875 55.375 56.100 0.250 0.000 0.917 371 R CB 1.748 32.139 30.300 0.152 0.000 1.202 371 R HN 0.728 nan 8.270 nan 0.000 0.469 372 D N 0.835 121.369 120.400 0.224 0.000 2.346 372 D HA 0.138 4.776 4.640 -0.002 0.000 0.255 372 D C 0.126 176.479 176.300 0.087 0.000 1.276 372 D CA -0.267 53.850 54.000 0.195 0.000 0.941 372 D CB 1.577 42.562 40.800 0.309 0.000 1.199 372 D HN 0.471 nan 8.370 nan 0.000 0.537 373 T N 0.327 114.922 114.554 0.068 0.000 2.881 373 T HA -0.150 4.198 4.350 -0.002 0.000 0.270 373 T C 1.965 176.686 174.700 0.035 0.000 1.068 373 T CA 1.588 63.713 62.100 0.041 0.000 1.131 373 T CB 0.018 68.920 68.868 0.057 0.000 0.871 373 T HN 0.471 nan 8.240 nan 0.000 0.479 374 S N 1.739 117.467 115.700 0.046 0.000 2.419 374 S HA -0.074 4.394 4.470 -0.002 0.000 0.233 374 S C 1.692 176.311 174.600 0.032 0.000 1.016 374 S CA 0.812 59.035 58.200 0.037 0.000 0.974 374 S CB -0.319 62.905 63.200 0.039 0.000 0.786 374 S HN 0.495 nan 8.310 nan 0.000 0.492 375 K N 0.642 121.066 120.400 0.041 0.000 2.374 375 K HA 0.251 4.569 4.320 -0.002 0.000 0.196 375 K C -0.029 176.565 176.600 -0.010 0.000 1.023 375 K CA -0.025 56.281 56.287 0.032 0.000 1.103 375 K CB -0.156 32.392 32.500 0.080 0.000 0.848 375 K HN 0.317 nan 8.250 nan 0.000 0.528 376 N N 2.894 121.578 118.700 -0.026 0.000 2.698 376 N HA -0.219 4.520 4.740 -0.002 0.000 0.258 376 N C -1.356 174.060 175.510 -0.158 0.000 0.978 376 N CA 0.894 53.897 53.050 -0.079 0.000 0.777 376 N CB -0.520 37.928 38.487 -0.066 0.000 0.907 376 N HN 0.326 nan 8.380 nan 0.000 0.543 377 Q N -0.090 119.602 119.800 -0.180 0.000 2.451 377 Q HA 0.584 4.923 4.340 -0.002 0.000 0.281 377 Q C -0.974 174.768 176.000 -0.431 0.000 1.099 377 Q CA -1.023 54.571 55.803 -0.349 0.000 0.806 377 Q CB 1.881 30.395 28.738 -0.374 0.000 1.419 377 Q HN 0.390 nan 8.270 nan 0.000 0.427 378 Y N -1.678 118.190 120.300 -0.720 0.000 2.634 378 Y HA 0.766 5.315 4.550 -0.001 0.000 0.340 378 Y C -1.703 173.871 175.900 -0.543 0.000 1.058 378 Y CA -1.161 56.575 58.100 -0.608 0.000 1.081 378 Y CB 1.158 39.470 38.460 -0.248 0.000 1.295 378 Y HN 0.553 nan 8.280 nan 0.000 0.487 379 Y N 1.209 121.768 120.300 0.432 0.000 2.545 379 Y HA 0.647 5.196 4.550 -0.002 0.000 0.348 379 Y C -1.335 174.702 175.900 0.229 0.000 1.002 379 Y CA -1.223 57.035 58.100 0.264 0.000 1.039 379 Y CB 2.329 40.853 38.460 0.107 0.000 1.271 379 Y HN 0.723 nan 8.280 nan 0.000 0.467 380 L N 2.934 124.050 121.223 -0.177 0.000 2.356 380 L HA 0.622 4.960 4.340 -0.002 0.000 0.277 380 L C -1.537 175.134 176.870 -0.332 0.000 0.996 380 L CA -0.396 54.088 54.840 -0.594 0.000 0.822 380 L CB 1.326 42.418 42.059 -1.611 0.000 1.256 380 L HN 0.582 nan 8.230 nan 0.000 0.413 381 D N 5.396 125.670 120.400 -0.209 0.000 2.629 381 D HA 0.412 5.050 4.640 -0.002 0.000 0.250 381 D C -1.353 174.843 176.300 -0.174 0.000 1.126 381 D CA -0.150 53.743 54.000 -0.178 0.000 0.852 381 D CB 2.772 43.504 40.800 -0.114 0.000 1.335 381 D HN 0.382 nan 8.370 nan 0.000 0.518 382 L N 3.174 124.296 121.223 -0.168 0.000 2.342 382 L HA 0.343 4.682 4.340 -0.002 0.000 0.276 382 L C -0.678 176.139 176.870 -0.089 0.000 0.997 382 L CA -0.481 54.287 54.840 -0.120 0.000 0.838 382 L CB 0.991 42.992 42.059 -0.097 0.000 1.224 382 L HN 0.122 nan 8.230 nan 0.000 0.416 383 N N 1.996 120.653 118.700 -0.072 0.000 2.445 383 N HA 0.298 5.036 4.740 -0.002 0.000 0.264 383 N C 0.170 175.662 175.510 -0.030 0.000 1.227 383 N CA 0.003 53.022 53.050 -0.052 0.000 0.963 383 N CB 1.105 39.562 38.487 -0.049 0.000 1.188 383 N HN 0.593 nan 8.380 nan 0.000 0.491 384 S N -1.489 114.198 115.700 -0.023 0.000 3.628 384 S HA -0.120 4.349 4.470 -0.002 0.000 0.373 384 S C 0.435 175.038 174.600 0.004 0.000 0.968 384 S CA 0.470 58.664 58.200 -0.009 0.000 1.215 384 S CB -1.995 61.201 63.200 -0.006 0.000 0.912 384 S HN 0.524 nan 8.310 nan 0.000 0.495 385 V N -0.616 119.300 119.914 0.004 0.000 3.051 385 V HA 0.833 4.951 4.120 -0.002 0.000 0.306 385 V C 0.720 176.834 176.094 0.034 0.000 1.083 385 V CA 0.212 62.527 62.300 0.025 0.000 1.104 385 V CB 1.465 33.300 31.823 0.021 0.000 1.027 385 V HN 0.761 nan 8.190 nan 0.000 0.483 386 T N -1.236 113.351 114.554 0.055 0.000 2.831 386 T HA 0.427 4.776 4.350 -0.002 0.000 0.287 386 T C 1.078 175.824 174.700 0.076 0.000 1.070 386 T CA 0.106 62.238 62.100 0.053 0.000 1.010 386 T CB 1.108 70.002 68.868 0.043 0.000 1.264 386 T HN 1.209 nan 8.240 nan 0.000 0.532 387 T N -1.353 113.242 114.554 0.069 0.000 2.897 387 T HA -0.099 4.250 4.350 -0.002 0.000 0.271 387 T C 1.239 176.003 174.700 0.108 0.000 1.084 387 T CA 1.576 63.728 62.100 0.087 0.000 1.123 387 T CB -0.732 68.175 68.868 0.065 0.000 0.865 387 T HN 0.712 nan 8.240 nan 0.000 0.496 388 E N 1.343 121.597 120.200 0.091 0.000 2.409 388 E HA -0.018 4.330 4.350 -0.002 0.000 0.198 388 E C 1.536 178.265 176.600 0.216 0.000 1.024 388 E CA 0.723 57.179 56.400 0.093 0.000 0.861 388 E CB -0.148 29.572 29.700 0.032 0.000 0.788 388 E HN 0.591 nan 8.360 nan 0.000 0.521 389 D N 0.063 120.602 120.400 0.232 0.000 2.339 389 D HA -0.001 4.638 4.640 -0.002 0.000 0.217 389 D C -0.133 176.370 176.300 0.339 0.000 1.050 389 D CA 0.318 54.510 54.000 0.320 0.000 0.856 389 D CB 0.169 41.107 40.800 0.230 0.000 0.922 389 D HN 0.028 nan 8.370 nan 0.000 0.518 390 T N 1.550 116.271 114.554 0.279 0.000 2.867 390 T HA 0.400 4.749 4.350 -0.002 0.000 0.297 390 T C 0.224 175.079 174.700 0.259 0.000 0.989 390 T CA 0.088 62.342 62.100 0.256 0.000 1.159 390 T CB 0.889 69.880 68.868 0.206 0.000 0.928 390 T HN 0.147 nan 8.240 nan 0.000 0.538 391 A N 3.192 126.131 122.820 0.198 0.000 2.544 391 A HA 0.620 4.938 4.320 -0.002 0.000 0.291 391 A C -0.399 177.159 177.584 -0.044 0.000 1.055 391 A CA -1.034 50.973 52.037 -0.049 0.000 0.651 391 A CB 0.869 19.551 19.000 -0.530 0.000 1.296 391 A HN 0.549 nan 8.150 nan 0.000 0.431 392 T N 1.618 116.071 114.554 -0.168 0.000 2.743 392 T HA 0.556 4.905 4.350 -0.002 0.000 0.293 392 T C -1.104 173.345 174.700 -0.418 0.000 0.945 392 T CA 0.551 62.535 62.100 -0.193 0.000 1.030 392 T CB -0.185 68.580 68.868 -0.171 0.000 0.912 392 T HN 0.329 nan 8.240 nan 0.000 0.483 393 Y N 2.238 122.350 120.300 -0.314 0.000 2.342 393 Y HA 0.517 5.065 4.550 -0.002 0.000 0.334 393 Y C -0.339 175.412 175.900 -0.249 0.000 1.067 393 Y CA -0.945 57.063 58.100 -0.152 0.000 1.128 393 Y CB 1.017 39.453 38.460 -0.040 0.000 1.200 393 Y HN 0.573 nan 8.280 nan 0.000 0.464 394 Y N 1.257 121.773 120.300 0.361 0.000 2.462 394 Y HA 0.522 5.071 4.550 -0.002 0.000 0.346 394 Y C -0.136 175.868 175.900 0.175 0.000 0.976 394 Y CA -1.522 56.764 58.100 0.310 0.000 1.044 394 Y CB 1.338 40.043 38.460 0.407 0.000 1.230 394 Y HN 0.712 nan 8.280 nan 0.000 0.455 395 c N 0.845 119.452 118.600 0.012 0.000 2.370 395 c HA 1.019 5.588 4.570 -0.002 0.000 0.354 395 c C 0.068 173.995 174.090 -0.271 0.000 1.218 395 c CA -0.631 55.401 56.329 -0.495 0.000 2.154 395 c CB 0.132 42.000 42.510 -1.070 0.000 2.391 395 c HN 1.040 nan 8.230 nan 0.000 0.540 396 A N 2.838 125.441 122.820 -0.362 0.000 2.594 396 A HA 0.733 5.051 4.320 -0.002 0.000 0.295 396 A C -0.500 176.982 177.584 -0.169 0.000 1.071 396 A CA -0.590 51.121 52.037 -0.544 0.000 0.685 396 A CB 0.987 18.993 19.000 -1.656 0.000 1.285 396 A HN 1.166 nan 8.150 nan 0.000 0.405 397 N N 0.176 118.831 118.700 -0.075 0.000 2.415 397 N HA -0.005 4.733 4.740 -0.002 0.000 0.248 397 N C 0.627 176.031 175.510 -0.177 0.000 1.271 397 N CA -0.105 52.844 53.050 -0.169 0.000 0.913 397 N CB 0.303 38.666 38.487 -0.207 0.000 1.129 397 N HN 0.915 nan 8.380 nan 0.000 0.444 398 W N 1.197 122.276 121.300 -0.369 0.000 2.374 398 W HA -0.108 4.551 4.660 -0.001 0.000 0.288 398 W C 0.705 177.063 176.519 -0.269 0.000 1.218 398 W CA 1.340 58.514 57.345 -0.284 0.000 1.245 398 W CB 0.041 29.300 29.460 -0.334 0.000 1.126 398 W HN 0.520 nan 8.180 nan 0.000 0.545 399 D N -0.399 119.988 120.400 -0.021 0.000 2.264 399 D HA -0.016 4.623 4.640 -0.002 0.000 0.208 399 D C 2.138 178.306 176.300 -0.221 0.000 0.966 399 D CA 1.928 55.840 54.000 -0.146 0.000 0.864 399 D CB -0.731 40.010 40.800 -0.099 0.000 0.933 399 D HN 0.349 nan 8.370 nan 0.000 0.499 400 G N 1.178 109.859 108.800 -0.197 0.000 2.176 400 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.253 400 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.253 400 G C 0.659 175.607 174.900 0.079 0.000 0.979 400 G CA 0.712 45.782 45.100 -0.049 0.000 0.641 400 G HN 0.431 nan 8.290 nan 0.000 0.530 401 D N -0.833 119.456 120.400 -0.184 0.000 2.249 401 D HA 0.215 4.854 4.640 -0.002 0.000 0.205 401 D C 0.649 176.772 176.300 -0.294 0.000 0.962 401 D CA 0.855 54.643 54.000 -0.354 0.000 0.860 401 D CB -0.079 40.261 40.800 -0.765 0.000 0.955 401 D HN 0.596 nan 8.370 nan 0.000 0.505 402 Y N -0.839 119.566 120.300 0.174 0.000 2.338 402 Y HA 0.462 5.011 4.550 -0.003 0.000 0.333 402 Y C -0.930 175.062 175.900 0.154 0.000 0.968 402 Y CA -1.442 56.779 58.100 0.201 0.000 1.123 402 Y CB 1.214 39.764 38.460 0.149 0.000 1.165 402 Y HN -0.219 nan 8.280 nan 0.000 0.452 403 W N 1.230 122.652 121.300 0.203 0.000 2.844 403 W HA 0.672 5.331 4.660 -0.002 0.000 0.340 403 W C 0.340 176.943 176.519 0.140 0.000 1.093 403 W CA -1.069 56.359 57.345 0.139 0.000 1.212 403 W CB 1.672 31.170 29.460 0.064 0.000 1.422 403 W HN 0.649 nan 8.180 nan 0.000 0.515 404 G N 0.648 109.645 108.800 0.328 0.000 2.651 404 G HA2 0.184 4.142 3.960 -0.002 0.000 0.260 404 G HA3 0.184 4.142 3.960 -0.002 0.000 0.260 404 G C 0.675 175.770 174.900 0.324 0.000 1.216 404 G CA -0.364 44.881 45.100 0.241 0.000 0.913 404 G HN 0.664 nan 8.290 nan 0.000 0.535 405 Q N -0.601 119.326 119.800 0.213 0.000 2.364 405 Q HA 0.250 4.589 4.340 -0.002 0.000 0.207 405 Q C 0.995 177.122 176.000 0.211 0.000 0.970 405 Q CA 0.673 56.592 55.803 0.193 0.000 0.888 405 Q CB -0.169 28.633 28.738 0.105 0.000 0.951 405 Q HN 1.568 nan 8.270 nan 0.000 0.469 406 G N 0.989 109.880 108.800 0.151 0.000 3.019 406 G HA2 -0.144 3.814 3.960 -0.002 0.000 0.686 406 G HA3 -0.144 3.814 3.960 -0.002 0.000 0.686 406 G C -0.357 174.461 174.900 -0.136 0.000 1.056 406 G CA -0.182 44.777 45.100 -0.234 0.000 0.774 406 G HN 0.605 nan 8.290 nan 0.000 0.583 407 T N 0.259 114.722 114.554 -0.152 0.000 2.847 407 T HA 0.599 4.948 4.350 -0.002 0.000 0.291 407 T C 0.007 174.695 174.700 -0.019 0.000 0.998 407 T CA -0.778 61.293 62.100 -0.049 0.000 0.967 407 T CB 1.710 70.575 68.868 -0.005 0.000 0.954 407 T HN 1.727 nan 8.240 nan 0.000 0.441 408 L N 4.672 125.883 121.223 -0.019 0.000 2.462 408 L HA 0.544 4.882 4.340 -0.002 0.000 0.272 408 L C -0.712 176.182 176.870 0.040 0.000 1.166 408 L CA 0.204 55.057 54.840 0.023 0.000 0.880 408 L CB 0.403 42.463 42.059 0.001 0.000 1.142 408 L HN 0.652 nan 8.230 nan 0.000 0.473 409 V N 4.604 124.586 119.914 0.113 0.000 2.444 409 V HA 0.440 4.558 4.120 -0.002 0.000 0.294 409 V C 0.115 176.269 176.094 0.100 0.000 1.022 409 V CA -0.568 61.759 62.300 0.046 0.000 0.850 409 V CB 1.599 33.356 31.823 -0.111 0.000 0.992 409 V HN 0.840 nan 8.190 nan 0.000 0.426 410 T N 4.425 119.018 114.554 0.066 0.000 2.795 410 T HA 0.501 4.850 4.350 -0.002 0.000 0.282 410 T C -0.185 174.586 174.700 0.119 0.000 0.980 410 T CA -0.332 61.837 62.100 0.114 0.000 1.012 410 T CB 1.569 70.499 68.868 0.103 0.000 0.936 410 T HN 0.347 nan 8.240 nan 0.000 0.457 411 V N 3.515 123.514 119.914 0.140 0.000 2.333 411 V HA 0.696 4.815 4.120 -0.002 0.000 0.274 411 V C 0.140 176.320 176.094 0.143 0.000 1.028 411 V CA -0.289 62.082 62.300 0.119 0.000 0.851 411 V CB 0.980 32.863 31.823 0.099 0.000 1.000 411 V HN 0.936 nan 8.190 nan 0.000 0.456 412 S N 3.367 119.160 115.700 0.154 0.000 2.543 412 S HA 0.646 5.114 4.470 -0.002 0.000 0.274 412 S C 0.459 175.116 174.600 0.095 0.000 1.149 412 S CA 0.240 58.529 58.200 0.147 0.000 0.866 412 S CB 1.985 65.373 63.200 0.314 0.000 1.111 412 S HN 0.900 nan 8.310 nan 0.000 0.457 413 A N 2.288 125.119 122.820 0.017 0.000 2.218 413 A HA 0.670 4.988 4.320 -0.002 0.000 0.209 413 A C 1.114 178.662 177.584 -0.059 0.000 1.168 413 A CA 0.699 52.731 52.037 -0.008 0.000 0.804 413 A CB -0.701 18.284 19.000 -0.024 0.000 0.834 413 A HN 1.338 nan 8.150 nan 0.000 0.482 414 A N 0.470 123.187 122.820 -0.172 0.000 2.445 414 A HA 0.436 4.754 4.320 -0.002 0.000 0.242 414 A C 0.234 177.707 177.584 -0.185 0.000 1.075 414 A CA -0.111 51.697 52.037 -0.382 0.000 0.777 414 A CB 0.082 18.475 19.000 -1.012 0.000 1.013 414 A HN 0.459 nan 8.150 nan 0.000 0.493 415 K N 0.958 121.283 120.400 -0.124 0.000 2.174 415 K HA 0.333 4.652 4.320 -0.002 0.000 0.275 415 K C -0.103 176.628 176.600 0.218 0.000 1.015 415 K CA -0.097 56.223 56.287 0.054 0.000 0.933 415 K CB 0.841 33.355 32.500 0.024 0.000 1.025 415 K HN 0.677 nan 8.250 nan 0.000 0.463 416 T N 2.483 117.207 114.554 0.283 0.000 2.867 416 T HA 0.071 4.420 4.350 -0.002 0.000 0.297 416 T C -0.253 174.606 174.700 0.265 0.000 0.989 416 T CA 0.258 62.560 62.100 0.338 0.000 1.159 416 T CB 0.234 69.233 68.868 0.218 0.000 0.928 416 T HN 0.468 nan 8.240 nan 0.000 0.538 417 T N 6.407 121.157 114.554 0.327 0.000 2.971 417 T HA 0.460 4.808 4.350 -0.002 0.000 0.304 417 T C -2.669 172.158 174.700 0.211 0.000 1.038 417 T CA -1.212 61.020 62.100 0.221 0.000 1.007 417 T CB 2.117 71.088 68.868 0.170 0.000 1.055 417 T HN 0.296 nan 8.240 nan 0.000 0.451 418 P HA 0.336 nan 4.420 nan 0.000 0.274 418 P C -2.764 174.535 177.300 -0.002 0.000 1.231 418 P CA -1.762 61.395 63.100 0.096 0.000 0.790 418 P CB -0.162 31.592 31.700 0.090 0.000 0.951 419 P HA 0.132 nan 4.420 nan 0.000 0.277 419 P C -0.476 176.760 177.300 -0.107 0.000 1.240 419 P CA -0.103 62.955 63.100 -0.071 0.000 0.798 419 P CB 0.558 32.139 31.700 -0.198 0.000 0.979 420 S N 0.732 116.340 115.700 -0.153 0.000 2.499 420 S HA 0.364 4.833 4.470 -0.002 0.000 0.279 420 S C -0.010 174.242 174.600 -0.580 0.000 1.219 420 S CA -0.549 57.433 58.200 -0.364 0.000 1.062 420 S CB 0.550 63.517 63.200 -0.389 0.000 0.978 420 S HN 0.204 nan 8.310 nan 0.000 0.489 421 V N 4.635 124.209 119.914 -0.566 0.000 2.409 421 V HA 0.444 4.562 4.120 -0.002 0.000 0.291 421 V C -1.398 174.459 176.094 -0.394 0.000 1.020 421 V CA -0.671 61.380 62.300 -0.415 0.000 0.848 421 V CB 0.633 32.325 31.823 -0.218 0.000 0.990 421 V HN 0.773 nan 8.190 nan 0.000 0.430 422 Y N 5.852 126.164 120.300 0.021 0.000 2.376 422 Y HA 0.578 5.127 4.550 -0.002 0.000 0.340 422 Y C -2.250 173.678 175.900 0.047 0.000 0.965 422 Y CA -3.340 54.781 58.100 0.034 0.000 1.078 422 Y CB 1.952 40.436 38.460 0.040 0.000 1.193 422 Y HN 0.418 nan 8.280 nan 0.000 0.452 423 P HA 0.236 nan 4.420 nan 0.000 0.275 423 P C -0.891 176.509 177.300 0.167 0.000 1.227 423 P CA -0.167 63.040 63.100 0.178 0.000 0.781 423 P CB 1.375 33.176 31.700 0.169 0.000 0.906 424 L N 2.215 123.530 121.223 0.154 0.000 2.335 424 L HA 0.554 4.893 4.340 -0.002 0.000 0.268 424 L C 0.634 177.527 176.870 0.040 0.000 1.037 424 L CA -0.707 54.193 54.840 0.100 0.000 0.895 424 L CB 0.961 43.079 42.059 0.099 0.000 1.266 424 L HN 0.363 nan 8.230 nan 0.000 0.439 425 A N 3.534 126.388 122.820 0.057 0.000 2.282 425 A HA 0.711 5.030 4.320 -0.002 0.000 0.319 425 A C -1.540 176.063 177.584 0.031 0.000 1.121 425 A CA -1.219 50.838 52.037 0.034 0.000 0.836 425 A CB 0.554 19.686 19.000 0.218 0.000 1.146 425 A HN 0.529 nan 8.150 nan 0.000 0.494 426 P HA 0.027 nan 4.420 nan 0.000 0.215 426 P C 1.217 178.558 177.300 0.069 0.000 1.153 426 P CA 1.829 64.951 63.100 0.037 0.000 0.853 426 P CB -0.087 31.649 31.700 0.060 0.000 0.788 427 G N -0.593 108.274 108.800 0.111 0.000 2.596 427 G HA2 -0.377 3.581 3.960 -0.002 0.000 0.295 427 G HA3 -0.377 3.581 3.960 -0.002 0.000 0.295 427 G C 1.407 176.345 174.900 0.065 0.000 1.240 427 G CA 0.683 45.835 45.100 0.087 0.000 0.985 427 G HN 0.201 nan 8.290 nan 0.000 0.555 428 S N 0.761 116.488 115.700 0.044 0.000 2.420 428 S HA 0.082 4.551 4.470 -0.002 0.000 0.237 428 S C 1.869 176.488 174.600 0.031 0.000 1.023 428 S CA 1.730 59.949 58.200 0.033 0.000 0.991 428 S CB -0.373 62.841 63.200 0.022 0.000 0.792 428 S HN 1.736 nan 8.310 nan 0.000 0.488 429 A N 1.559 124.397 122.820 0.031 0.000 3.091 429 A HA 0.648 4.966 4.320 -0.002 0.000 0.264 429 A C 0.523 178.127 177.584 0.033 0.000 1.673 429 A CA -0.335 51.716 52.037 0.024 0.000 1.362 429 A CB -0.757 18.252 19.000 0.015 0.000 1.137 429 A HN 0.392 nan 8.150 nan 0.000 0.617 430 A N 1.314 124.158 122.820 0.040 0.000 2.540 430 A HA 0.331 4.649 4.320 -0.002 0.000 0.239 430 A C 0.420 178.030 177.584 0.044 0.000 1.061 430 A CA 0.256 52.325 52.037 0.053 0.000 0.758 430 A CB 0.018 19.047 19.000 0.048 0.000 0.991 430 A HN 0.739 nan 8.150 nan 0.000 0.502 431 Q N 1.326 121.160 119.800 0.056 0.000 2.400 431 Q HA 0.320 4.659 4.340 -0.002 0.000 0.255 431 Q C 0.557 176.589 176.000 0.052 0.000 1.008 431 Q CA 0.147 55.975 55.803 0.042 0.000 0.841 431 Q CB 1.108 29.862 28.738 0.027 0.000 1.220 431 Q HN 0.899 nan 8.270 nan 0.000 0.474 432 T N -1.499 113.077 114.554 0.038 0.000 3.054 432 T HA 0.161 4.510 4.350 -0.002 0.000 0.255 432 T C 0.540 175.258 174.700 0.030 0.000 1.035 432 T CA -0.278 61.843 62.100 0.036 0.000 0.941 432 T CB 0.287 69.172 68.868 0.029 0.000 1.026 432 T HN 0.222 nan 8.240 nan 0.000 0.533 433 N N 2.063 120.778 118.700 0.025 0.000 2.431 433 N HA 0.246 4.984 4.740 -0.002 0.000 0.289 433 N C 1.629 177.153 175.510 0.022 0.000 1.277 433 N CA 0.286 53.347 53.050 0.020 0.000 0.972 433 N CB 0.885 39.379 38.487 0.013 0.000 1.143 433 N HN 0.312 nan 8.380 nan 0.000 0.578 434 S N -0.805 114.905 115.700 0.016 0.000 2.428 434 S HA 0.044 4.513 4.470 -0.002 0.000 0.230 434 S C 0.719 175.329 174.600 0.016 0.000 1.014 434 S CA 0.704 58.915 58.200 0.017 0.000 0.957 434 S CB 0.039 63.246 63.200 0.011 0.000 0.784 434 S HN 0.366 nan 8.310 nan 0.000 0.499 435 M N 2.486 122.091 119.600 0.007 0.000 2.508 435 M HA 0.562 5.040 4.480 -0.002 0.000 0.327 435 M C -0.622 175.672 176.300 -0.010 0.000 1.160 435 M CA -1.046 54.251 55.300 -0.005 0.000 0.980 435 M CB 1.670 34.259 32.600 -0.018 0.000 1.693 435 M HN 0.179 nan 8.290 nan 0.000 0.452 436 V N -0.467 119.429 119.914 -0.030 0.000 2.628 436 V HA 0.813 4.931 4.120 -0.002 0.000 0.306 436 V C -0.277 175.729 176.094 -0.146 0.000 1.045 436 V CA -0.418 61.840 62.300 -0.069 0.000 0.905 436 V CB 1.619 33.414 31.823 -0.046 0.000 0.997 436 V HN 0.843 nan 8.190 nan 0.000 0.436 437 T N 6.209 120.669 114.554 -0.156 0.000 2.779 437 T HA 0.738 5.086 4.350 -0.002 0.000 0.280 437 T C -0.298 174.249 174.700 -0.256 0.000 0.987 437 T CA -0.240 61.750 62.100 -0.185 0.000 0.966 437 T CB 0.987 69.799 68.868 -0.093 0.000 0.933 437 T HN 0.654 nan 8.240 nan 0.000 0.442 438 L N 1.717 122.731 121.223 -0.347 0.000 2.286 438 L HA 0.970 5.308 4.340 -0.002 0.000 0.265 438 L C 0.642 177.401 176.870 -0.185 0.000 1.012 438 L CA -1.010 53.621 54.840 -0.349 0.000 0.818 438 L CB 2.035 43.773 42.059 -0.536 0.000 1.337 438 L HN 0.783 nan 8.230 nan 0.000 0.438 439 G N -0.871 107.954 108.800 0.041 0.000 2.682 439 G HA2 0.594 4.553 3.960 -0.002 0.000 0.290 439 G HA3 0.594 4.553 3.960 -0.002 0.000 0.290 439 G C -2.219 172.947 174.900 0.443 0.000 1.425 439 G CA -0.321 44.950 45.100 0.286 0.000 0.807 439 G HN 0.580 nan 8.290 nan 0.000 0.482 440 c N -0.203 118.642 118.600 0.409 0.000 2.535 440 c HA 0.667 5.236 4.570 -0.002 0.000 0.319 440 c C -0.776 173.410 174.090 0.160 0.000 1.171 440 c CA -0.603 55.847 56.329 0.202 0.000 1.394 440 c CB 0.775 43.262 42.510 -0.038 0.000 1.990 440 c HN 0.775 nan 8.230 nan 0.000 0.466 441 L N 5.295 126.605 121.223 0.146 0.000 2.287 441 L HA 0.779 5.118 4.340 -0.002 0.000 0.287 441 L C -0.728 176.188 176.870 0.077 0.000 1.022 441 L CA 0.112 55.045 54.840 0.155 0.000 0.814 441 L CB 1.389 43.587 42.059 0.232 0.000 1.217 441 L HN 0.479 nan 8.230 nan 0.000 0.420 442 V N 5.745 125.707 119.914 0.080 0.000 2.326 442 V HA 0.503 4.622 4.120 -0.002 0.000 0.281 442 V C -0.139 176.054 176.094 0.165 0.000 1.015 442 V CA -0.674 61.646 62.300 0.034 0.000 0.823 442 V CB 1.031 32.850 31.823 -0.007 0.000 1.009 442 V HN 0.777 nan 8.190 nan 0.000 0.436 443 K N 2.958 123.416 120.400 0.096 0.000 2.375 443 K HA 0.659 4.977 4.320 -0.002 0.000 0.249 443 K C 0.686 177.362 176.600 0.128 0.000 0.942 443 K CA 0.091 56.463 56.287 0.142 0.000 0.806 443 K CB 1.879 34.484 32.500 0.175 0.000 1.227 443 K HN 0.903 nan 8.250 nan 0.000 0.430 444 G N 2.795 111.652 108.800 0.094 0.000 2.225 444 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.264 444 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.264 444 G C -0.713 174.241 174.900 0.091 0.000 1.060 444 G CA 0.961 46.095 45.100 0.057 0.000 0.833 444 G HN 0.645 nan 8.290 nan 0.000 0.498 445 Y N -2.022 118.292 120.300 0.024 0.000 2.534 445 Y HA 0.885 5.433 4.550 -0.002 0.000 0.329 445 Y C -0.437 175.605 175.900 0.237 0.000 1.154 445 Y CA -2.953 55.118 58.100 -0.047 0.000 1.192 445 Y CB 1.497 39.710 38.460 -0.412 0.000 1.275 445 Y HN 0.439 nan 8.280 nan 0.000 0.491 446 F N 3.049 123.134 119.950 0.226 0.000 2.672 446 F HA 0.592 5.117 4.527 -0.002 0.000 0.311 446 F C -2.956 173.108 175.800 0.439 0.000 1.113 446 F CA -2.137 56.060 58.000 0.329 0.000 0.996 446 F CB 2.224 41.314 39.000 0.151 0.000 1.286 446 F HN 0.463 nan 8.300 nan 0.000 0.441 447 P HA 0.244 nan 4.420 nan 0.000 0.306 447 P C -1.008 176.270 177.300 -0.036 0.000 1.309 447 P CA -0.218 62.452 63.100 -0.717 0.000 0.759 447 P CB 0.981 32.245 31.700 -0.727 0.000 1.314 448 E N 0.057 120.106 120.200 -0.251 0.000 2.392 448 E HA 0.210 4.559 4.350 -0.002 0.000 0.256 448 E C -1.750 174.803 176.600 -0.080 0.000 1.145 448 E CA -1.137 55.173 56.400 -0.150 0.000 0.929 448 E CB -0.443 29.059 29.700 -0.330 0.000 0.998 448 E HN 0.457 nan 8.360 nan 0.000 0.442 449 P HA 0.232 nan 4.420 nan 0.000 0.287 449 P C -0.965 176.305 177.300 -0.049 0.000 1.292 449 P CA -0.586 62.483 63.100 -0.051 0.000 0.879 449 P CB 1.177 32.836 31.700 -0.068 0.000 1.214 450 V N -2.839 116.988 119.914 -0.144 0.000 2.919 450 V HA 0.896 5.015 4.120 -0.002 0.000 0.316 450 V C -0.201 175.810 176.094 -0.139 0.000 1.077 450 V CA -0.674 61.496 62.300 -0.218 0.000 0.977 450 V CB 1.212 32.745 31.823 -0.484 0.000 1.039 450 V HN 0.798 nan 8.190 nan 0.000 0.441 451 T N -0.106 114.369 114.554 -0.131 0.000 2.887 451 T HA 0.828 5.177 4.350 -0.002 0.000 0.288 451 T C -0.759 173.863 174.700 -0.130 0.000 1.021 451 T CA -0.714 61.324 62.100 -0.103 0.000 1.000 451 T CB 1.589 70.406 68.868 -0.085 0.000 1.034 451 T HN 0.966 nan 8.240 nan 0.000 0.467 452 V N 2.883 122.725 119.914 -0.120 0.000 2.577 452 V HA 0.748 4.867 4.120 -0.002 0.000 0.303 452 V C 0.324 176.313 176.094 -0.176 0.000 1.042 452 V CA -0.706 61.480 62.300 -0.190 0.000 0.872 452 V CB 1.695 33.412 31.823 -0.177 0.000 0.998 452 V HN 1.327 nan 8.190 nan 0.000 0.423 453 T N -0.025 114.380 114.554 -0.248 0.000 2.907 453 T HA 0.765 5.113 4.350 -0.002 0.000 0.290 453 T C -1.384 173.128 174.700 -0.314 0.000 1.066 453 T CA -0.755 61.251 62.100 -0.156 0.000 1.012 453 T CB 2.020 70.851 68.868 -0.061 0.000 1.184 453 T HN 0.463 nan 8.240 nan 0.000 0.522 454 W N 0.690 121.981 121.300 -0.016 0.000 2.600 454 W HA 0.522 5.180 4.660 -0.002 0.000 0.325 454 W C -0.199 176.319 176.519 -0.003 0.000 1.034 454 W CA -0.487 56.852 57.345 -0.009 0.000 1.226 454 W CB 1.072 30.522 29.460 -0.017 0.000 1.379 454 W HN 0.796 nan 8.180 nan 0.000 0.466 455 N N 2.037 120.873 118.700 0.227 0.000 2.714 455 N HA -0.244 4.495 4.740 -0.002 0.000 0.252 455 N C 0.201 175.760 175.510 0.082 0.000 1.014 455 N CA 1.707 54.840 53.050 0.138 0.000 0.735 455 N CB -1.609 36.965 38.487 0.145 0.000 0.924 455 N HN 0.530 nan 8.380 nan 0.000 0.540 456 S N -3.004 112.723 115.700 0.045 0.000 3.521 456 S HA -0.153 4.316 4.470 -0.002 0.000 0.328 456 S C 1.383 175.999 174.600 0.027 0.000 1.165 456 S CA 1.762 59.973 58.200 0.019 0.000 0.941 456 S CB -1.578 61.632 63.200 0.016 0.000 0.951 456 S HN 1.689 nan 8.310 nan 0.000 0.539 457 G N -0.750 108.080 108.800 0.051 0.000 2.175 457 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.244 457 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.244 457 G C 0.796 175.729 174.900 0.055 0.000 0.982 457 G CA 0.652 45.783 45.100 0.052 0.000 0.641 457 G HN 0.880 nan 8.290 nan 0.000 0.527 458 S N -0.810 114.927 115.700 0.061 0.000 2.428 458 S HA 0.176 4.645 4.470 -0.002 0.000 0.230 458 S C 0.763 175.394 174.600 0.053 0.000 1.014 458 S CA 0.759 58.989 58.200 0.050 0.000 0.957 458 S CB 0.111 63.341 63.200 0.049 0.000 0.784 458 S HN 0.359 nan 8.310 nan 0.000 0.499 459 L N 2.239 123.513 121.223 0.084 0.000 2.272 459 L HA 0.376 4.715 4.340 -0.002 0.000 0.284 459 L C 0.844 177.754 176.870 0.065 0.000 1.045 459 L CA -0.111 54.766 54.840 0.061 0.000 0.842 459 L CB 0.898 43.005 42.059 0.080 0.000 1.224 459 L HN 0.134 nan 8.230 nan 0.000 0.430 460 S N -0.347 115.361 115.700 0.015 0.000 2.818 460 S HA 0.254 4.722 4.470 -0.002 0.000 0.251 460 S C 0.788 175.361 174.600 -0.045 0.000 1.083 460 S CA -0.219 57.986 58.200 0.009 0.000 0.871 460 S CB 0.099 63.306 63.200 0.011 0.000 0.831 460 S HN 0.404 nan 8.310 nan 0.000 0.470 461 S N 1.206 116.871 115.700 -0.060 0.000 2.585 461 S HA 0.532 5.001 4.470 -0.002 0.000 0.273 461 S C 1.143 175.659 174.600 -0.141 0.000 1.339 461 S CA 0.392 58.538 58.200 -0.090 0.000 1.028 461 S CB 0.539 63.699 63.200 -0.066 0.000 0.906 461 S HN 1.394 nan 8.310 nan 0.000 0.528 462 G N 0.731 109.421 108.800 -0.183 0.000 2.160 462 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.251 462 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.251 462 G C -0.094 174.608 174.900 -0.331 0.000 1.008 462 G CA 0.114 45.072 45.100 -0.237 0.000 0.724 462 G HN 0.647 nan 8.290 nan 0.000 0.514 463 V N 1.621 121.324 119.914 -0.351 0.000 2.483 463 V HA 0.611 4.730 4.120 -0.002 0.000 0.295 463 V C -0.072 175.751 176.094 -0.451 0.000 1.035 463 V CA -0.918 61.202 62.300 -0.300 0.000 0.896 463 V CB 1.736 33.503 31.823 -0.093 0.000 0.986 463 V HN 0.364 nan 8.190 nan 0.000 0.447 464 H N 2.068 121.080 119.070 -0.096 0.000 2.800 464 H HA 0.398 4.953 4.556 -0.002 0.000 0.322 464 H C -0.566 174.590 175.328 -0.286 0.000 0.979 464 H CA -0.395 55.485 56.048 -0.280 0.000 1.277 464 H CB 1.958 31.453 29.762 -0.445 0.000 1.484 464 H HN 0.535 nan 8.280 nan 0.000 0.512 465 T N 4.958 119.431 114.554 -0.135 0.000 2.758 465 T HA 0.308 4.656 4.350 -0.002 0.000 0.285 465 T C 0.253 174.860 174.700 -0.155 0.000 0.981 465 T CA -0.477 61.603 62.100 -0.033 0.000 0.965 465 T CB 0.153 69.053 68.868 0.054 0.000 0.927 465 T HN 0.171 nan 8.240 nan 0.000 0.448 466 F N 3.739 123.759 119.950 0.116 0.000 2.375 466 F HA 0.402 4.928 4.527 -0.002 0.000 0.333 466 F C -1.692 174.158 175.800 0.083 0.000 1.104 466 F CA -2.461 55.593 58.000 0.090 0.000 1.149 466 F CB 0.165 39.214 39.000 0.082 0.000 1.190 466 F HN 0.334 nan 8.300 nan 0.000 0.533 467 P HA 0.129 nan 4.420 nan 0.000 0.266 467 P C -0.849 176.563 177.300 0.187 0.000 1.195 467 P CA -0.252 62.945 63.100 0.161 0.000 0.768 467 P CB 0.447 32.227 31.700 0.133 0.000 0.838 468 A N 2.662 125.577 122.820 0.159 0.000 2.445 468 A HA 0.451 4.769 4.320 -0.002 0.000 0.242 468 A C 0.097 177.825 177.584 0.241 0.000 1.075 468 A CA -0.198 51.958 52.037 0.198 0.000 0.777 468 A CB -0.090 18.988 19.000 0.130 0.000 1.013 468 A HN 0.463 nan 8.150 nan 0.000 0.493 469 V N 0.622 120.684 119.914 0.247 0.000 2.555 469 V HA 0.719 4.837 4.120 -0.002 0.000 0.302 469 V C -0.511 175.659 176.094 0.126 0.000 1.038 469 V CA -0.971 61.439 62.300 0.184 0.000 0.887 469 V CB 1.190 33.070 31.823 0.096 0.000 0.991 469 V HN 0.838 nan 8.190 nan 0.000 0.434 470 L N 3.945 125.165 121.223 -0.005 0.000 2.289 470 L HA 0.646 4.985 4.340 -0.002 0.000 0.285 470 L C -0.182 176.588 176.870 -0.167 0.000 1.049 470 L CA 0.357 55.013 54.840 -0.306 0.000 0.804 470 L CB 1.282 43.086 42.059 -0.425 0.000 1.195 470 L HN 1.044 nan 8.230 nan 0.000 0.428 471 Q N 3.599 123.289 119.800 -0.183 0.000 2.269 471 Q HA 0.271 4.609 4.340 -0.002 0.000 0.263 471 Q C -0.279 175.642 176.000 -0.132 0.000 0.983 471 Q CA -0.258 55.476 55.803 -0.115 0.000 0.777 471 Q CB 1.487 30.183 28.738 -0.070 0.000 1.273 471 Q HN 0.765 nan 8.270 nan 0.000 0.440 472 S N 4.071 119.700 115.700 -0.118 0.000 3.559 472 S HA -0.187 4.281 4.470 -0.002 0.000 0.369 472 S C -0.420 174.078 174.600 -0.170 0.000 0.987 472 S CA 1.575 59.704 58.200 -0.119 0.000 1.187 472 S CB -1.407 61.741 63.200 -0.087 0.000 0.914 472 S HN 1.046 nan 8.310 nan 0.000 0.480 473 D N -1.801 118.460 120.400 -0.231 0.000 3.070 473 D HA -0.176 4.463 4.640 -0.002 0.000 0.210 473 D C -0.208 175.875 176.300 -0.361 0.000 1.103 473 D CA 1.655 55.439 54.000 -0.360 0.000 0.980 473 D CB -1.275 39.299 40.800 -0.377 0.000 1.100 473 D HN 0.670 nan 8.370 nan 0.000 0.423 474 L N -0.262 120.801 121.223 -0.266 0.000 2.401 474 L HA 0.555 4.893 4.340 -0.002 0.000 0.266 474 L C -0.359 176.325 176.870 -0.309 0.000 0.991 474 L CA -1.169 53.555 54.840 -0.193 0.000 0.818 474 L CB 1.369 43.365 42.059 -0.105 0.000 1.321 474 L HN -0.184 nan 8.230 nan 0.000 0.413 475 Y N 0.381 120.494 120.300 -0.311 0.000 2.335 475 Y HA 0.554 5.102 4.550 -0.002 0.000 0.323 475 Y C 0.681 176.323 175.900 -0.430 0.000 1.224 475 Y CA -0.443 57.358 58.100 -0.498 0.000 1.241 475 Y CB 2.024 39.857 38.460 -1.044 0.000 1.235 475 Y HN 0.514 nan 8.280 nan 0.000 0.492 476 T N 1.635 116.200 114.554 0.018 0.000 2.893 476 T HA 0.739 5.087 4.350 -0.002 0.000 0.293 476 T C -1.357 173.471 174.700 0.213 0.000 1.027 476 T CA -0.837 61.340 62.100 0.128 0.000 0.988 476 T CB 1.540 70.465 68.868 0.095 0.000 1.043 476 T HN 0.705 nan 8.240 nan 0.000 0.461 477 L N 1.706 123.094 121.223 0.274 0.000 2.424 477 L HA 0.866 5.205 4.340 -0.002 0.000 0.258 477 L C -0.927 176.068 176.870 0.209 0.000 0.995 477 L CA -0.524 54.467 54.840 0.252 0.000 0.821 477 L CB 2.245 44.477 42.059 0.288 0.000 1.383 477 L HN 1.117 nan 8.230 nan 0.000 0.410 478 S N 1.346 117.191 115.700 0.243 0.000 2.599 478 S HA 0.812 5.281 4.470 -0.002 0.000 0.287 478 S C -0.951 173.898 174.600 0.415 0.000 1.105 478 S CA -0.681 57.672 58.200 0.256 0.000 0.899 478 S CB 1.811 65.104 63.200 0.155 0.000 1.100 478 S HN 0.707 nan 8.310 nan 0.000 0.482 479 S N 0.748 116.689 115.700 0.403 0.000 2.547 479 S HA 0.772 5.241 4.470 -0.002 0.000 0.281 479 S C -0.804 174.123 174.600 0.545 0.000 1.118 479 S CA -0.455 58.039 58.200 0.490 0.000 0.947 479 S CB 1.303 64.766 63.200 0.437 0.000 1.053 479 S HN 1.356 nan 8.310 nan 0.000 0.482 480 S N 2.602 118.559 115.700 0.429 0.000 2.568 480 S HA 0.877 5.345 4.470 -0.002 0.000 0.302 480 S C -0.853 173.649 174.600 -0.163 0.000 1.082 480 S CA -0.712 57.596 58.200 0.180 0.000 1.009 480 S CB 1.606 64.953 63.200 0.245 0.000 1.069 480 S HN 0.984 nan 8.310 nan 0.000 0.500 481 V N 1.490 121.089 119.914 -0.524 0.000 2.888 481 V HA 0.737 4.856 4.120 -0.002 0.000 0.309 481 V C -1.137 174.674 176.094 -0.470 0.000 1.114 481 V CA -0.164 61.705 62.300 -0.719 0.000 0.940 481 V CB 2.378 33.306 31.823 -1.492 0.000 1.021 481 V HN 1.155 nan 8.190 nan 0.000 0.426 482 T N 5.685 120.043 114.554 -0.328 0.000 2.807 482 T HA 0.740 5.089 4.350 -0.002 0.000 0.279 482 T C -0.618 173.972 174.700 -0.184 0.000 0.993 482 T CA -0.336 61.633 62.100 -0.218 0.000 0.970 482 T CB 1.398 70.188 68.868 -0.131 0.000 0.950 482 T HN 1.152 nan 8.240 nan 0.000 0.441 483 V N 0.952 120.778 119.914 -0.147 0.000 3.130 483 V HA 0.805 4.924 4.120 -0.002 0.000 0.310 483 V C -3.147 172.929 176.094 -0.031 0.000 1.158 483 V CA -3.402 58.847 62.300 -0.084 0.000 1.029 483 V CB 1.696 33.478 31.823 -0.067 0.000 1.057 483 V HN 0.484 nan 8.190 nan 0.000 0.436 484 P HA 0.174 nan 4.420 nan 0.000 0.268 484 P C 0.921 178.256 177.300 0.059 0.000 1.204 484 P CA 0.447 63.560 63.100 0.021 0.000 0.768 484 P CB 1.082 32.795 31.700 0.021 0.000 0.842 485 S N 2.579 118.316 115.700 0.062 0.000 2.382 485 S HA -0.148 4.320 4.470 -0.002 0.000 0.228 485 S C 1.818 176.488 174.600 0.117 0.000 1.027 485 S CA 1.952 60.215 58.200 0.105 0.000 0.991 485 S CB -0.851 62.398 63.200 0.081 0.000 0.823 485 S HN 0.580 nan 8.310 nan 0.000 0.469 486 S N -0.743 115.000 115.700 0.072 0.000 2.474 486 S HA -0.039 4.429 4.470 -0.002 0.000 0.235 486 S C 1.722 176.356 174.600 0.055 0.000 0.997 486 S CA 1.411 59.642 58.200 0.052 0.000 0.949 486 S CB -0.899 62.320 63.200 0.031 0.000 0.766 486 S HN 0.520 nan 8.310 nan 0.000 0.517 487 T N -0.173 114.433 114.554 0.087 0.000 3.100 487 T HA 0.167 4.516 4.350 -0.002 0.000 0.253 487 T C -0.562 174.232 174.700 0.157 0.000 1.118 487 T CA -0.110 62.047 62.100 0.095 0.000 1.058 487 T CB -0.216 68.707 68.868 0.092 0.000 0.953 487 T HN 0.648 nan 8.240 nan 0.000 0.515 488 W N 1.719 123.018 121.300 -0.001 0.000 2.739 488 W HA 0.502 5.161 4.660 -0.002 0.000 0.331 488 W C -2.651 173.872 176.519 0.007 0.000 1.049 488 W CA -2.225 55.122 57.345 0.004 0.000 1.234 488 W CB 1.892 31.351 29.460 -0.003 0.000 1.404 488 W HN -0.103 nan 8.180 nan 0.000 0.477 489 P HA 0.004 nan 4.420 nan 0.000 0.262 489 P C 1.405 178.447 177.300 -0.430 0.000 1.304 489 P CA 0.691 63.040 63.100 -1.252 0.000 0.859 489 P CB 0.399 31.295 31.700 -1.340 0.000 1.310 490 S N -0.341 115.220 115.700 -0.233 0.000 2.387 490 S HA -0.179 4.290 4.470 -0.002 0.000 0.230 490 S C 0.750 175.323 174.600 -0.046 0.000 1.035 490 S CA 0.992 59.127 58.200 -0.109 0.000 1.014 490 S CB -0.814 62.350 63.200 -0.061 0.000 0.836 490 S HN 0.284 nan 8.310 nan 0.000 0.466 491 E N 2.588 122.790 120.200 0.004 0.000 2.113 491 E HA 0.333 4.682 4.350 -0.002 0.000 0.273 491 E C -0.415 176.260 176.600 0.126 0.000 0.924 491 E CA -0.423 56.013 56.400 0.060 0.000 0.764 491 E CB 1.426 31.172 29.700 0.076 0.000 1.104 491 E HN 0.505 nan 8.360 nan 0.000 0.406 492 T N -0.610 114.010 114.554 0.110 0.000 2.940 492 T HA 0.199 4.548 4.350 -0.002 0.000 0.309 492 T C 0.235 175.078 174.700 0.238 0.000 1.056 492 T CA -0.626 61.577 62.100 0.170 0.000 1.137 492 T CB 0.665 69.603 68.868 0.117 0.000 0.976 492 T HN 0.092 nan 8.240 nan 0.000 0.547 493 V N 3.448 123.564 119.914 0.337 0.000 2.448 493 V HA 0.572 4.691 4.120 -0.002 0.000 0.295 493 V C 0.141 176.433 176.094 0.330 0.000 1.025 493 V CA -0.708 61.780 62.300 0.314 0.000 0.859 493 V CB 2.029 34.000 31.823 0.247 0.000 0.988 493 V HN 1.181 nan 8.190 nan 0.000 0.431 494 T N 3.459 118.199 114.554 0.309 0.000 2.881 494 T HA 0.381 4.730 4.350 -0.002 0.000 0.290 494 T C -0.309 174.431 174.700 0.066 0.000 1.000 494 T CA -0.437 61.772 62.100 0.182 0.000 0.978 494 T CB 1.196 70.124 68.868 0.100 0.000 0.997 494 T HN 0.963 nan 8.240 nan 0.000 0.443 495 c N 2.977 121.438 118.600 -0.232 0.000 2.350 495 c HA 0.749 5.317 4.570 -0.002 0.000 0.348 495 c C -0.074 173.777 174.090 -0.397 0.000 1.260 495 c CA -1.128 54.756 56.329 -0.742 0.000 1.966 495 c CB -0.957 40.778 42.510 -1.292 0.000 2.380 495 c HN 0.899 nan 8.230 nan 0.000 0.535 496 N N 1.822 120.293 118.700 -0.382 0.000 2.446 496 N HA 0.577 5.316 4.740 -0.002 0.000 0.265 496 N C -1.163 174.203 175.510 -0.240 0.000 0.975 496 N CA -0.506 52.407 53.050 -0.228 0.000 0.928 496 N CB 1.830 40.227 38.487 -0.150 0.000 1.160 496 N HN 0.631 nan 8.380 nan 0.000 0.495 497 V N 1.356 121.152 119.914 -0.197 0.000 2.384 497 V HA 0.698 4.817 4.120 -0.002 0.000 0.287 497 V C 0.094 176.107 176.094 -0.135 0.000 1.020 497 V CA -0.893 61.296 62.300 -0.186 0.000 0.850 497 V CB 1.191 32.895 31.823 -0.198 0.000 0.987 497 V HN 0.787 nan 8.190 nan 0.000 0.436 498 A N 3.463 126.210 122.820 -0.121 0.000 2.310 498 A HA 0.566 4.885 4.320 -0.002 0.000 0.299 498 A C -0.155 177.381 177.584 -0.080 0.000 1.147 498 A CA -0.338 51.642 52.037 -0.094 0.000 0.818 498 A CB 0.243 19.191 19.000 -0.086 0.000 1.096 498 A HN 0.992 nan 8.150 nan 0.000 0.495 499 H N 4.155 123.120 119.070 -0.174 0.000 2.675 499 H HA 0.281 4.836 4.556 -0.002 0.000 0.258 499 H C -2.281 172.981 175.328 -0.109 0.000 1.271 499 H CA -1.824 54.113 56.048 -0.185 0.000 1.462 499 H CB 1.429 31.069 29.762 -0.204 0.000 1.467 499 H HN 0.384 nan 8.280 nan 0.000 0.501 500 P HA -0.143 nan 4.420 nan 0.000 0.216 500 P C 1.415 178.529 177.300 -0.309 0.000 1.150 500 P CA 1.670 64.627 63.100 -0.238 0.000 0.837 500 P CB 0.208 31.801 31.700 -0.178 0.000 0.786 501 A N -0.030 122.469 122.820 -0.534 0.000 1.972 501 A HA -0.156 4.162 4.320 -0.002 0.000 0.219 501 A C 2.082 179.526 177.584 -0.234 0.000 1.169 501 A CA 2.177 53.986 52.037 -0.381 0.000 0.635 501 A CB -1.310 17.456 19.000 -0.390 0.000 0.810 501 A HN 0.362 nan 8.150 nan 0.000 0.446 502 S N -1.963 113.589 115.700 -0.248 0.000 2.568 502 S HA 0.293 4.761 4.470 -0.002 0.000 0.232 502 S C 0.478 175.078 174.600 -0.000 0.000 0.975 502 S CA 0.644 58.853 58.200 0.016 0.000 0.949 502 S CB -0.378 62.971 63.200 0.250 0.000 0.829 502 S HN 0.671 nan 8.310 nan 0.000 0.479 503 S N 1.820 117.484 115.700 -0.061 0.000 3.549 503 S HA -0.139 4.330 4.470 -0.002 0.000 0.366 503 S C 0.364 174.954 174.600 -0.018 0.000 1.012 503 S CA 1.023 59.197 58.200 -0.043 0.000 1.141 503 S CB -2.485 60.697 63.200 -0.029 0.000 0.910 503 S HN 1.092 nan 8.310 nan 0.000 0.471 504 T N -1.145 113.408 114.554 -0.002 0.000 2.795 504 T HA 0.697 5.046 4.350 -0.002 0.000 0.282 504 T C -0.675 174.011 174.700 -0.022 0.000 0.980 504 T CA -0.771 61.334 62.100 0.007 0.000 1.012 504 T CB 2.020 70.915 68.868 0.046 0.000 0.936 504 T HN 0.319 nan 8.240 nan 0.000 0.457 505 K N 2.486 122.866 120.400 -0.033 0.000 2.541 505 K HA 0.605 4.923 4.320 -0.002 0.000 0.250 505 K C -1.156 175.413 176.600 -0.052 0.000 0.950 505 K CA -0.857 55.400 56.287 -0.050 0.000 0.805 505 K CB 1.750 34.221 32.500 -0.048 0.000 1.166 505 K HN 0.739 nan 8.250 nan 0.000 0.430 506 V N -0.203 119.668 119.914 -0.071 0.000 2.789 506 V HA 0.629 4.748 4.120 -0.002 0.000 0.311 506 V C -1.171 174.873 176.094 -0.083 0.000 1.073 506 V CA -0.856 61.403 62.300 -0.069 0.000 0.921 506 V CB 2.014 33.790 31.823 -0.078 0.000 1.009 506 V HN 0.642 nan 8.190 nan 0.000 0.426 507 D N 2.679 123.042 120.400 -0.061 0.000 2.278 507 D HA 0.621 5.260 4.640 -0.002 0.000 0.245 507 D C -0.853 175.422 176.300 -0.040 0.000 1.052 507 D CA -0.435 53.528 54.000 -0.062 0.000 0.834 507 D CB 2.408 43.187 40.800 -0.035 0.000 1.194 507 D HN 0.470 nan 8.370 nan 0.000 0.481 508 K N 1.366 121.737 120.400 -0.047 0.000 2.502 508 K HA 0.222 4.541 4.320 -0.002 0.000 0.254 508 K C -0.330 176.299 176.600 0.048 0.000 0.947 508 K CA -0.638 55.649 56.287 -0.000 0.000 0.834 508 K CB 1.903 34.396 32.500 -0.012 0.000 1.112 508 K HN 0.170 nan 8.250 nan 0.000 0.427 509 K N 4.385 124.837 120.400 0.085 0.000 2.350 509 K HA 0.182 4.501 4.320 -0.002 0.000 0.279 509 K C 0.089 176.806 176.600 0.195 0.000 1.027 509 K CA -0.403 55.970 56.287 0.143 0.000 0.969 509 K CB 0.473 33.047 32.500 0.124 0.000 0.954 509 K HN 0.375 nan 8.250 nan 0.000 0.474 510 I N 0.000 120.739 120.570 0.282 0.000 2.984 510 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 510 I CA 0.000 61.496 61.300 0.326 0.000 1.566 510 I CB 0.000 38.161 38.000 0.269 0.000 1.214 510 I HN 0.000 nan 8.210 nan 0.000 0.494