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 2g44_1_B DATA FIRST_RESID 306 DATA SEQUENCE LALSLTADQM VSALLDAEPP ILYSEYDPTR PFSEASMMGL LTNLADRELV DATA SEQUENCE HMINWAKRVP GFVDLTLHDQ VHLLEXAWLE ILMIGLVWRS MEHPGKLLFA DATA SEQUENCE PNLLLDRNQG KXVEGMVEIF DMLLATSSRF RMMNLQGEEF VCLKSIILLN DATA SEQUENCE SGVYTFXXXX XXXXXXKDHI HRVLDKITDT LIHLMAKAGL TLQQQHQRLA DATA SEQUENCE QLLLILSHIR HMSNKGMEHL YSMKXKNVVP LSDLLLEMLD AHRLHAP 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 306 L HA 0.000 nan 4.340 nan 0.000 0.249 306 L C 0.000 176.874 176.870 0.007 0.000 1.165 306 L CA 0.000 54.844 54.840 0.006 0.000 0.813 306 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 307 A N 0.447 123.278 122.820 0.019 0.000 1.971 307 A HA -0.206 4.111 4.320 -0.006 0.000 0.222 307 A C 2.072 179.648 177.584 -0.014 0.000 1.182 307 A CA 2.422 54.460 52.037 0.001 0.000 0.649 307 A CB -0.561 18.445 19.000 0.009 0.000 0.818 307 A HN 0.280 nan 8.150 nan 0.000 0.458 308 L N 0.256 121.479 121.223 0.000 0.000 2.156 308 L HA -0.050 4.286 4.340 -0.006 0.000 0.208 308 L C 2.355 179.216 176.870 -0.016 0.000 1.095 308 L CA 2.180 57.013 54.840 -0.012 0.000 0.770 308 L CB -0.682 41.380 42.059 0.005 0.000 0.914 308 L HN 0.544 nan 8.230 nan 0.000 0.439 309 S N -1.618 114.075 115.700 -0.012 0.000 2.622 309 S HA 0.270 4.736 4.470 -0.006 0.000 0.236 309 S C 0.400 174.986 174.600 -0.023 0.000 0.956 309 S CA -0.389 57.802 58.200 -0.015 0.000 0.971 309 S CB -0.642 62.552 63.200 -0.010 0.000 0.782 309 S HN 0.137 nan 8.310 nan 0.000 0.468 310 L N 1.971 123.175 121.223 -0.031 0.000 2.292 310 L HA 0.388 4.724 4.340 -0.006 0.000 0.284 310 L C 0.955 177.790 176.870 -0.059 0.000 1.065 310 L CA -0.466 54.350 54.840 -0.041 0.000 0.806 310 L CB 1.377 43.410 42.059 -0.043 0.000 1.175 310 L HN 0.159 nan 8.230 nan 0.000 0.431 311 T N 1.629 116.144 114.554 -0.065 0.000 2.856 311 T HA 0.160 4.506 4.350 -0.006 0.000 0.306 311 T C 1.292 175.897 174.700 -0.157 0.000 1.062 311 T CA 0.252 62.293 62.100 -0.100 0.000 1.083 311 T CB 1.217 70.034 68.868 -0.084 0.000 0.984 311 T HN 0.730 nan 8.240 nan 0.000 0.542 312 A N 3.016 125.671 122.820 -0.276 0.000 1.917 312 A HA -0.120 4.196 4.320 -0.006 0.000 0.219 312 A C 2.116 179.515 177.584 -0.309 0.000 1.182 312 A CA 2.200 53.998 52.037 -0.398 0.000 0.633 312 A CB -0.904 17.550 19.000 -0.910 0.000 0.819 312 A HN 0.934 nan 8.150 nan 0.000 0.448 313 D N -0.577 119.652 120.400 -0.285 0.000 2.097 313 D HA -0.154 4.482 4.640 -0.006 0.000 0.195 313 D C 2.181 178.445 176.300 -0.061 0.000 0.989 313 D CA 1.560 55.499 54.000 -0.101 0.000 0.827 313 D CB -0.423 40.360 40.800 -0.027 0.000 0.966 313 D HN 0.648 nan 8.370 nan 0.000 0.456 314 Q N -0.563 119.196 119.800 -0.067 0.000 2.224 314 Q HA -0.115 4.222 4.340 -0.006 0.000 0.203 314 Q C 1.959 177.931 176.000 -0.046 0.000 0.970 314 Q CA 0.713 56.490 55.803 -0.044 0.000 0.865 314 Q CB -0.038 28.676 28.738 -0.040 0.000 0.922 314 Q HN 0.182 nan 8.270 nan 0.000 0.445 315 M N -0.062 119.499 119.600 -0.065 0.000 2.077 315 M HA -0.120 4.356 4.480 -0.006 0.000 0.261 315 M C 1.916 178.188 176.300 -0.046 0.000 1.070 315 M CA 1.476 56.739 55.300 -0.060 0.000 1.125 315 M CB -0.286 32.269 32.600 -0.076 0.000 1.339 315 M HN -0.015 nan 8.290 nan 0.000 0.409 316 V N -0.357 119.532 119.914 -0.041 0.000 2.332 316 V HA -0.270 3.846 4.120 -0.006 0.000 0.248 316 V C 2.367 178.457 176.094 -0.008 0.000 1.055 316 V CA 2.101 64.389 62.300 -0.020 0.000 1.038 316 V CB -1.180 30.645 31.823 0.002 0.000 0.651 316 V HN 0.537 nan 8.190 nan 0.000 0.450 317 S N 0.122 115.819 115.700 -0.006 0.000 2.356 317 S HA -0.150 4.316 4.470 -0.006 0.000 0.223 317 S C 2.255 176.856 174.600 0.003 0.000 1.032 317 S CA 1.388 59.591 58.200 0.004 0.000 1.005 317 S CB -0.551 62.652 63.200 0.004 0.000 0.867 317 S HN 0.653 nan 8.310 nan 0.000 0.449 318 A N 1.101 123.915 122.820 -0.010 0.000 1.940 318 A HA -0.081 4.235 4.320 -0.006 0.000 0.219 318 A C 2.019 179.597 177.584 -0.009 0.000 1.176 318 A CA 1.299 53.328 52.037 -0.013 0.000 0.631 318 A CB -0.591 18.392 19.000 -0.028 0.000 0.814 318 A HN 0.374 nan 8.150 nan 0.000 0.446 319 L N -0.767 120.450 121.223 -0.010 0.000 2.072 319 L HA 0.006 4.343 4.340 -0.006 0.000 0.205 319 L C 2.393 179.294 176.870 0.053 0.000 1.079 319 L CA 1.257 56.103 54.840 0.011 0.000 0.752 319 L CB -0.722 41.329 42.059 -0.013 0.000 0.906 319 L HN 0.356 nan 8.230 nan 0.000 0.436 320 L N -1.002 120.241 121.223 0.034 0.000 2.201 320 L HA -0.187 4.149 4.340 -0.006 0.000 0.212 320 L C 2.024 178.932 176.870 0.064 0.000 1.105 320 L CA 1.040 55.909 54.840 0.049 0.000 0.775 320 L CB -0.351 41.732 42.059 0.040 0.000 0.913 320 L HN 0.309 nan 8.230 nan 0.000 0.440 321 D N -0.307 120.125 120.400 0.053 0.000 2.333 321 D HA 0.000 4.636 4.640 -0.006 0.000 0.208 321 D C 1.961 178.304 176.300 0.071 0.000 0.984 321 D CA 0.831 54.863 54.000 0.052 0.000 0.873 321 D CB 0.566 41.386 40.800 0.034 0.000 0.935 321 D HN 0.263 nan 8.370 nan 0.000 0.521 322 A N 0.510 123.387 122.820 0.096 0.000 2.167 322 A HA -0.028 4.288 4.320 -0.006 0.000 0.214 322 A C 0.942 178.700 177.584 0.289 0.000 1.151 322 A CA 0.196 52.326 52.037 0.156 0.000 0.735 322 A CB 0.014 19.070 19.000 0.093 0.000 0.802 322 A HN -0.012 nan 8.150 nan 0.000 0.467 323 E N 1.718 122.040 120.200 0.205 0.000 2.529 323 E HA 0.065 4.411 4.350 -0.006 0.000 0.259 323 E C -2.149 174.497 176.600 0.076 0.000 0.966 323 E CA -1.044 55.434 56.400 0.131 0.000 0.937 323 E CB 0.261 30.016 29.700 0.092 0.000 0.923 323 E HN 0.377 nan 8.360 nan 0.000 0.468 324 P HA 0.213 nan 4.420 nan 0.000 0.274 324 P C -2.357 174.916 177.300 -0.046 0.000 1.231 324 P CA -1.143 61.942 63.100 -0.025 0.000 0.790 324 P CB -0.076 31.602 31.700 -0.036 0.000 0.951 325 P HA 0.316 nan 4.420 nan 0.000 0.274 325 P C -0.193 177.100 177.300 -0.010 0.000 1.256 325 P CA -0.302 62.761 63.100 -0.061 0.000 0.795 325 P CB 0.728 32.356 31.700 -0.119 0.000 1.038 326 I N 0.888 121.469 120.570 0.018 0.000 2.352 326 I HA 0.111 4.278 4.170 -0.006 0.000 0.290 326 I C 0.488 176.620 176.117 0.025 0.000 1.036 326 I CA -0.601 60.700 61.300 0.002 0.000 1.336 326 I CB 0.414 38.390 38.000 -0.040 0.000 1.407 326 I HN 0.108 nan 8.210 nan 0.000 0.497 327 L N 7.185 128.431 121.223 0.037 0.000 2.400 327 L HA 0.430 4.766 4.340 -0.006 0.000 0.264 327 L C -0.522 176.363 176.870 0.026 0.000 1.061 327 L CA -0.405 54.510 54.840 0.126 0.000 0.799 327 L CB 0.506 42.669 42.059 0.173 0.000 1.240 327 L HN 0.286 nan 8.230 nan 0.000 0.461 328 Y N -0.809 119.545 120.300 0.091 0.000 2.487 328 Y HA 0.455 5.001 4.550 -0.006 0.000 0.337 328 Y C 0.498 176.460 175.900 0.103 0.000 1.076 328 Y CA -0.248 57.907 58.100 0.091 0.000 1.115 328 Y CB 2.063 40.568 38.460 0.075 0.000 1.235 328 Y HN 0.488 nan 8.280 nan 0.000 0.468 329 S N 0.576 116.440 115.700 0.274 0.000 2.601 329 S HA 0.088 4.555 4.470 -0.006 0.000 0.271 329 S C 0.745 175.488 174.600 0.238 0.000 1.305 329 S CA -0.570 57.773 58.200 0.237 0.000 1.022 329 S CB 0.434 63.800 63.200 0.276 0.000 0.940 329 S HN 0.764 nan 8.310 nan 0.000 0.525 330 E N 2.083 122.397 120.200 0.189 0.000 2.502 330 E HA -0.025 4.322 4.350 -0.006 0.000 0.194 330 E C -0.190 176.503 176.600 0.155 0.000 1.062 330 E CA -0.211 56.273 56.400 0.140 0.000 0.867 330 E CB -0.203 29.560 29.700 0.105 0.000 0.888 330 E HN 0.658 nan 8.360 nan 0.000 0.510 331 Y N 3.330 123.684 120.300 0.091 0.000 2.865 331 Y HA -0.091 4.455 4.550 -0.006 0.000 0.338 331 Y C -0.744 175.177 175.900 0.035 0.000 1.269 331 Y CA -0.417 57.731 58.100 0.080 0.000 1.585 331 Y CB 0.185 38.723 38.460 0.129 0.000 1.224 331 Y HN -0.081 nan 8.280 nan 0.000 0.554 332 D N 9.878 130.130 120.400 -0.247 0.000 2.427 332 D HA 0.163 4.799 4.640 -0.006 0.000 0.226 332 D C -1.659 174.267 176.300 -0.623 0.000 1.076 332 D CA -1.549 52.188 54.000 -0.439 0.000 0.849 332 D CB 1.581 42.275 40.800 -0.177 0.000 1.052 332 D HN 0.418 nan 8.370 nan 0.000 0.515 333 P HA -0.171 nan 4.420 nan 0.000 0.218 333 P C 1.119 178.294 177.300 -0.208 0.000 1.146 333 P CA 1.242 63.947 63.100 -0.658 0.000 0.813 333 P CB 0.044 31.483 31.700 -0.435 0.000 0.778 334 T N -4.244 110.197 114.554 -0.189 0.000 3.169 334 T HA 0.151 4.497 4.350 -0.006 0.000 0.250 334 T C 0.809 175.456 174.700 -0.087 0.000 1.111 334 T CA -0.250 61.787 62.100 -0.105 0.000 1.010 334 T CB -0.281 68.536 68.868 -0.085 0.000 0.984 334 T HN -0.000 nan 8.240 nan 0.000 0.537 335 R N 2.326 122.765 120.500 -0.102 0.000 2.460 335 R HA 0.496 4.832 4.340 -0.006 0.000 0.303 335 R C -2.447 173.773 176.300 -0.133 0.000 0.968 335 R CA -2.136 53.915 56.100 -0.081 0.000 0.889 335 R CB 1.142 31.410 30.300 -0.053 0.000 1.123 335 R HN 0.283 nan 8.270 nan 0.000 0.455 336 P HA 0.109 nan 4.420 nan 0.000 0.274 336 P C -0.859 176.397 177.300 -0.075 0.000 1.231 336 P CA -0.119 62.925 63.100 -0.093 0.000 0.790 336 P CB 0.565 32.255 31.700 -0.017 0.000 0.951 337 F N 0.293 120.255 119.950 0.020 0.000 2.378 337 F HA 0.419 4.943 4.527 -0.006 0.000 0.325 337 F C 0.982 176.774 175.800 -0.013 0.000 1.097 337 F CA 0.044 58.039 58.000 -0.008 0.000 1.079 337 F CB 1.087 40.060 39.000 -0.045 0.000 1.240 337 F HN 0.248 nan 8.300 nan 0.000 0.519 338 S N 0.052 115.901 115.700 0.249 0.000 2.579 338 S HA 0.174 4.640 4.470 -0.006 0.000 0.272 338 S C 0.656 175.273 174.600 0.028 0.000 1.141 338 S CA -0.869 57.391 58.200 0.100 0.000 0.843 338 S CB 1.841 65.091 63.200 0.083 0.000 1.122 338 S HN 0.712 nan 8.310 nan 0.000 0.468 339 E N 1.499 121.699 120.200 0.000 0.000 2.171 339 E HA -0.209 4.138 4.350 -0.006 0.000 0.197 339 E C 1.661 178.249 176.600 -0.021 0.000 0.997 339 E CA 1.614 57.998 56.400 -0.026 0.000 0.810 339 E CB -0.187 29.504 29.700 -0.016 0.000 0.738 339 E HN 0.665 nan 8.360 nan 0.000 0.467 340 A N 1.036 123.857 122.820 0.002 0.000 1.874 340 A HA -0.131 4.185 4.320 -0.006 0.000 0.214 340 A C 2.409 180.006 177.584 0.022 0.000 1.189 340 A CA 1.647 53.689 52.037 0.008 0.000 0.615 340 A CB -0.714 18.295 19.000 0.015 0.000 0.830 340 A HN 0.465 nan 8.150 nan 0.000 0.443 341 S N -0.683 115.054 115.700 0.063 0.000 2.383 341 S HA -0.156 4.310 4.470 -0.006 0.000 0.227 341 S C 2.090 176.739 174.600 0.083 0.000 1.026 341 S CA 1.616 59.889 58.200 0.122 0.000 0.981 341 S CB -0.516 62.820 63.200 0.227 0.000 0.818 341 S HN 0.474 nan 8.310 nan 0.000 0.472 342 M N 0.589 120.150 119.600 -0.064 0.000 2.077 342 M HA 0.012 4.488 4.480 -0.006 0.000 0.261 342 M C 2.235 178.421 176.300 -0.190 0.000 1.070 342 M CA 1.546 56.658 55.300 -0.313 0.000 1.125 342 M CB -0.254 32.019 32.600 -0.545 0.000 1.339 342 M HN 0.231 nan 8.290 nan 0.000 0.409 343 M N -0.247 119.285 119.600 -0.112 0.000 2.149 343 M HA -0.124 4.353 4.480 -0.006 0.000 0.261 343 M C 2.232 178.509 176.300 -0.038 0.000 1.064 343 M CA 1.809 57.072 55.300 -0.062 0.000 1.102 343 M CB -1.943 30.644 32.600 -0.022 0.000 1.369 343 M HN 0.502 nan 8.290 nan 0.000 0.408 344 G N 0.190 108.980 108.800 -0.017 0.000 2.421 344 G HA2 -0.164 3.793 3.960 -0.006 0.000 0.216 344 G HA3 -0.164 3.793 3.960 -0.006 0.000 0.216 344 G C 1.690 176.596 174.900 0.010 0.000 1.171 344 G CA 0.421 45.526 45.100 0.008 0.000 0.775 344 G HN 0.386 nan 8.290 nan 0.000 0.543 345 L N 0.048 121.276 121.223 0.009 0.000 2.046 345 L HA -0.068 4.268 4.340 -0.006 0.000 0.208 345 L C 2.641 179.490 176.870 -0.035 0.000 1.077 345 L CA 0.951 55.803 54.840 0.021 0.000 0.747 345 L CB -0.370 41.719 42.059 0.049 0.000 0.896 345 L HN 0.295 nan 8.230 nan 0.000 0.432 346 L N -3.077 118.074 121.223 -0.119 0.000 2.509 346 L HA 0.070 4.406 4.340 -0.006 0.000 0.222 346 L C 2.304 179.149 176.870 -0.042 0.000 1.123 346 L CA 0.995 55.744 54.840 -0.152 0.000 0.856 346 L CB -1.634 40.170 42.059 -0.426 0.000 0.985 346 L HN 0.120 nan 8.230 nan 0.000 0.456 347 T N -3.483 111.063 114.554 -0.013 0.000 2.978 347 T HA -0.043 4.303 4.350 -0.006 0.000 0.262 347 T C 1.740 176.456 174.700 0.026 0.000 1.063 347 T CA 1.026 63.142 62.100 0.027 0.000 1.140 347 T CB -0.579 68.306 68.868 0.028 0.000 0.886 347 T HN 0.345 nan 8.240 nan 0.000 0.470 348 N N 1.211 119.924 118.700 0.021 0.000 2.104 348 N HA -0.083 4.653 4.740 -0.006 0.000 0.190 348 N C 1.784 177.319 175.510 0.041 0.000 1.024 348 N CA 1.290 54.358 53.050 0.030 0.000 0.853 348 N CB -0.533 37.977 38.487 0.040 0.000 1.008 348 N HN 0.342 nan 8.380 nan 0.000 0.424 349 L N 0.279 121.531 121.223 0.048 0.000 2.027 349 L HA 0.163 4.499 4.340 -0.006 0.000 0.206 349 L C 2.138 179.056 176.870 0.080 0.000 1.074 349 L CA 1.952 56.834 54.840 0.070 0.000 0.745 349 L CB -1.145 40.959 42.059 0.075 0.000 0.898 349 L HN 0.223 nan 8.230 nan 0.000 0.433 350 A N -0.655 122.217 122.820 0.087 0.000 1.933 350 A HA -0.287 4.030 4.320 -0.006 0.000 0.218 350 A C 2.057 179.688 177.584 0.077 0.000 1.175 350 A CA 1.924 54.033 52.037 0.121 0.000 0.628 350 A CB -1.043 18.060 19.000 0.172 0.000 0.814 350 A HN 0.645 nan 8.150 nan 0.000 0.444 351 D N -0.929 119.492 120.400 0.036 0.000 2.144 351 D HA -0.119 4.518 4.640 -0.006 0.000 0.200 351 D C 2.127 178.414 176.300 -0.022 0.000 0.978 351 D CA 1.207 55.202 54.000 -0.009 0.000 0.833 351 D CB -0.108 40.682 40.800 -0.016 0.000 0.961 351 D HN 0.418 nan 8.370 nan 0.000 0.470 352 R N -0.184 120.312 120.500 -0.008 0.000 2.115 352 R HA -0.014 4.323 4.340 -0.006 0.000 0.226 352 R C 2.201 178.456 176.300 -0.076 0.000 1.100 352 R CA 1.007 57.079 56.100 -0.048 0.000 0.980 352 R CB -0.105 30.195 30.300 0.000 0.000 0.875 352 R HN 0.283 nan 8.270 nan 0.000 0.445 353 E N 0.787 121.001 120.200 0.024 0.000 2.150 353 E HA -0.105 4.241 4.350 -0.006 0.000 0.193 353 E C 1.833 178.469 176.600 0.059 0.000 0.985 353 E CA 0.606 57.052 56.400 0.078 0.000 0.814 353 E CB 0.074 29.838 29.700 0.108 0.000 0.752 353 E HN 0.230 nan 8.360 nan 0.000 0.466 354 L N -0.060 121.183 121.223 0.034 0.000 2.042 354 L HA -0.222 4.114 4.340 -0.006 0.000 0.210 354 L C 2.298 179.179 176.870 0.018 0.000 1.076 354 L CA 0.904 55.767 54.840 0.037 0.000 0.749 354 L CB -0.375 41.669 42.059 -0.025 0.000 0.893 354 L HN 0.147 nan 8.230 nan 0.000 0.432 355 V N -1.093 118.782 119.914 -0.065 0.000 2.407 355 V HA -0.301 3.816 4.120 -0.006 0.000 0.248 355 V C 2.386 178.466 176.094 -0.024 0.000 1.055 355 V CA 1.631 63.875 62.300 -0.094 0.000 1.049 355 V CB -0.850 30.850 31.823 -0.205 0.000 0.662 355 V HN 0.470 nan 8.190 nan 0.000 0.455 356 H N -1.202 117.913 119.070 0.076 0.000 2.470 356 H HA 0.064 4.616 4.556 -0.006 0.000 0.289 356 H C 2.101 177.507 175.328 0.129 0.000 1.033 356 H CA 1.429 57.531 56.048 0.090 0.000 1.331 356 H CB -0.147 29.656 29.762 0.069 0.000 1.414 356 H HN 0.386 nan 8.280 nan 0.000 0.545 357 M N 0.312 120.049 119.600 0.228 0.000 2.132 357 M HA -0.133 4.343 4.480 -0.006 0.000 0.263 357 M C 1.650 178.154 176.300 0.340 0.000 1.065 357 M CA 1.259 56.718 55.300 0.265 0.000 1.122 357 M CB 0.033 32.740 32.600 0.179 0.000 1.365 357 M HN 0.045 nan 8.290 nan 0.000 0.411 358 I N 1.168 121.861 120.570 0.204 0.000 2.118 358 I HA -0.353 3.813 4.170 -0.006 0.000 0.241 358 I C 1.914 178.102 176.117 0.119 0.000 1.070 358 I CA 1.806 63.192 61.300 0.144 0.000 1.327 358 I CB -2.133 35.933 38.000 0.109 0.000 1.034 358 I HN 0.394 nan 8.210 nan 0.000 0.405 359 N N 0.218 119.013 118.700 0.158 0.000 2.018 359 N HA -0.263 4.474 4.740 -0.006 0.000 0.196 359 N C 1.646 177.227 175.510 0.119 0.000 1.043 359 N CA 1.881 55.015 53.050 0.139 0.000 0.856 359 N CB -0.591 38.006 38.487 0.183 0.000 1.042 359 N HN 0.545 nan 8.380 nan 0.000 0.423 360 W N 1.642 122.929 121.300 -0.023 0.000 2.342 360 W HA -0.149 4.506 4.660 -0.007 0.000 0.297 360 W C 2.128 178.547 176.519 -0.167 0.000 1.213 360 W CA 1.984 59.288 57.345 -0.067 0.000 1.251 360 W CB -0.512 28.919 29.460 -0.049 0.000 1.136 360 W HN 0.088 nan 8.180 nan 0.000 0.526 361 A N 1.950 124.513 122.820 -0.429 0.000 1.865 361 A HA -0.285 4.032 4.320 -0.006 0.000 0.217 361 A C 2.019 179.037 177.584 -0.943 0.000 1.191 361 A CA 2.487 53.841 52.037 -1.139 0.000 0.623 361 A CB -1.098 17.337 19.000 -0.942 0.000 0.826 361 A HN 0.539 nan 8.150 nan 0.000 0.444 362 K N -0.951 119.242 120.400 -0.346 0.000 2.525 362 K HA 0.061 4.377 4.320 -0.006 0.000 0.192 362 K C 0.935 177.486 176.600 -0.081 0.000 1.029 362 K CA 0.381 56.647 56.287 -0.034 0.000 1.029 362 K CB 0.074 32.635 32.500 0.102 0.000 0.814 362 K HN 0.359 nan 8.250 nan 0.000 0.503 363 R N 1.062 121.434 120.500 -0.213 0.000 2.397 363 R HA 0.180 4.516 4.340 -0.006 0.000 0.241 363 R C -0.230 175.922 176.300 -0.246 0.000 0.914 363 R CA -0.098 55.904 56.100 -0.163 0.000 1.071 363 R CB 0.775 31.015 30.300 -0.099 0.000 1.116 363 R HN -0.049 nan 8.270 nan 0.000 0.524 364 V N 4.206 123.878 119.914 -0.404 0.000 2.432 364 V HA 0.154 4.270 4.120 -0.006 0.000 0.271 364 V C -2.112 173.899 176.094 -0.137 0.000 1.046 364 V CA -1.867 60.208 62.300 -0.375 0.000 0.945 364 V CB 1.277 32.713 31.823 -0.645 0.000 0.992 364 V HN -0.016 nan 8.190 nan 0.000 0.471 365 P HA 0.153 nan 4.420 nan 0.000 0.261 365 P C 0.942 178.249 177.300 0.012 0.000 1.183 365 P CA 1.393 64.474 63.100 -0.033 0.000 0.761 365 P CB 0.419 32.092 31.700 -0.044 0.000 0.785 366 G N 2.308 111.149 108.800 0.068 0.000 2.199 366 G HA2 -0.362 3.595 3.960 -0.006 0.000 0.254 366 G HA3 -0.362 3.595 3.960 -0.006 0.000 0.254 366 G C 0.715 175.734 174.900 0.200 0.000 0.982 366 G CA 0.138 45.337 45.100 0.165 0.000 0.632 366 G HN 0.500 nan 8.290 nan 0.000 0.529 367 F N 1.780 121.713 119.950 -0.028 0.000 2.149 367 F HA 0.089 4.612 4.527 -0.007 0.000 0.294 367 F C 2.710 178.484 175.800 -0.043 0.000 1.095 367 F CA 2.474 60.442 58.000 -0.053 0.000 1.276 367 F CB -0.156 38.760 39.000 -0.139 0.000 1.023 367 F HN 0.342 nan 8.300 nan 0.000 0.480 368 V N -2.215 117.780 119.914 0.134 0.000 2.867 368 V HA -0.221 3.895 4.120 -0.006 0.000 0.260 368 V C 1.489 177.536 176.094 -0.077 0.000 1.099 368 V CA 1.992 64.308 62.300 0.028 0.000 1.122 368 V CB -0.999 30.852 31.823 0.046 0.000 0.708 368 V HN 0.228 nan 8.190 nan 0.000 0.490 369 D N 0.142 120.488 120.400 -0.090 0.000 2.348 369 D HA 0.101 4.738 4.640 -0.006 0.000 0.216 369 D C 0.701 176.833 176.300 -0.279 0.000 0.970 369 D CA 0.471 54.361 54.000 -0.184 0.000 0.889 369 D CB 0.013 40.679 40.800 -0.222 0.000 0.912 369 D HN 0.336 nan 8.370 nan 0.000 0.524 370 L N 0.989 122.045 121.223 -0.278 0.000 2.399 370 L HA 0.174 4.511 4.340 -0.006 0.000 0.266 370 L C 0.849 177.562 176.870 -0.263 0.000 1.114 370 L CA -0.196 54.456 54.840 -0.313 0.000 0.804 370 L CB 0.848 42.671 42.059 -0.392 0.000 1.146 370 L HN -0.190 nan 8.230 nan 0.000 0.451 371 T N 2.961 117.372 114.554 -0.238 0.000 2.939 371 T HA -0.029 4.317 4.350 -0.006 0.000 0.319 371 T C 1.606 176.226 174.700 -0.133 0.000 1.082 371 T CA -0.022 61.981 62.100 -0.161 0.000 1.133 371 T CB 0.258 69.035 68.868 -0.152 0.000 1.019 371 T HN 0.577 nan 8.240 nan 0.000 0.548 372 L N 1.870 123.062 121.223 -0.052 0.000 2.079 372 L HA -0.161 4.175 4.340 -0.006 0.000 0.210 372 L C 2.602 179.512 176.870 0.066 0.000 1.081 372 L CA 1.605 56.443 54.840 -0.004 0.000 0.752 372 L CB -0.396 41.679 42.059 0.026 0.000 0.896 372 L HN 0.883 nan 8.230 nan 0.000 0.433 373 H N -1.167 117.910 119.070 0.012 0.000 2.357 373 H HA -0.181 4.371 4.556 -0.006 0.000 0.301 373 H C 1.495 176.913 175.328 0.149 0.000 1.082 373 H CA 1.488 57.575 56.048 0.065 0.000 1.342 373 H CB 0.076 29.869 29.762 0.052 0.000 1.389 373 H HN 0.376 nan 8.280 nan 0.000 0.511 374 D N 0.957 121.224 120.400 -0.223 0.000 2.106 374 D HA -0.182 4.455 4.640 -0.006 0.000 0.191 374 D C 2.422 178.769 176.300 0.077 0.000 0.997 374 D CA 1.229 55.209 54.000 -0.034 0.000 0.834 374 D CB -0.460 40.161 40.800 -0.297 0.000 0.956 374 D HN 0.546 nan 8.370 nan 0.000 0.448 375 Q N 0.067 119.796 119.800 -0.119 0.000 2.077 375 Q HA -0.148 4.189 4.340 -0.006 0.000 0.206 375 Q C 2.384 178.476 176.000 0.153 0.000 0.989 375 Q CA 1.114 56.821 55.803 -0.160 0.000 0.853 375 Q CB -0.168 28.461 28.738 -0.182 0.000 0.907 375 Q HN 0.152 nan 8.270 nan 0.000 0.418 376 V N 0.026 120.038 119.914 0.164 0.000 2.255 376 V HA -0.308 3.809 4.120 -0.006 0.000 0.247 376 V C 2.145 178.357 176.094 0.196 0.000 1.051 376 V CA 2.376 64.791 62.300 0.191 0.000 1.018 376 V CB -0.631 31.304 31.823 0.186 0.000 0.641 376 V HN 0.464 nan 8.190 nan 0.000 0.445 377 H N -0.675 118.466 119.070 0.119 0.000 2.319 377 H HA -0.181 4.371 4.556 -0.007 0.000 0.299 377 H C 1.974 177.305 175.328 0.005 0.000 1.092 377 H CA 2.053 58.103 56.048 0.004 0.000 1.302 377 H CB -0.234 29.431 29.762 -0.161 0.000 1.373 377 H HN 0.201 nan 8.280 nan 0.000 0.497 378 L N 0.171 121.456 121.223 0.103 0.000 2.013 378 L HA -0.190 4.146 4.340 -0.006 0.000 0.212 378 L C 2.580 179.536 176.870 0.143 0.000 1.073 378 L CA 1.572 56.485 54.840 0.122 0.000 0.753 378 L CB -0.997 41.242 42.059 0.300 0.000 0.890 378 L HN 0.409 nan 8.230 nan 0.000 0.432 379 L N -1.407 119.953 121.223 0.229 0.000 2.109 379 L HA -0.105 4.232 4.340 -0.006 0.000 0.207 379 L C 1.395 178.431 176.870 0.276 0.000 1.086 379 L CA 0.279 55.276 54.840 0.263 0.000 0.760 379 L CB -0.189 42.035 42.059 0.275 0.000 0.910 379 L HN 0.291 nan 8.230 nan 0.000 0.437 383 W N 0.334 121.689 121.300 0.091 0.000 2.305 383 W HA -0.207 4.450 4.660 -0.004 0.000 0.308 383 W C 1.129 177.672 176.519 0.040 0.000 1.226 383 W CA 1.734 59.123 57.345 0.075 0.000 1.253 383 W CB -1.063 28.446 29.460 0.082 0.000 1.146 383 W HN 0.353 nan 8.180 nan 0.000 0.507 384 L N 1.643 122.243 121.223 -1.038 0.000 2.179 384 L HA -0.005 4.331 4.340 -0.006 0.000 0.208 384 L C 2.601 179.233 176.870 -0.396 0.000 1.096 384 L CA 1.902 56.185 54.840 -0.928 0.000 0.779 384 L CB -0.893 40.341 42.059 -1.375 0.000 0.922 384 L HN -0.033 nan 8.230 nan 0.000 0.443 385 E N -0.356 119.664 120.200 -0.301 0.000 2.051 385 E HA -0.235 4.111 4.350 -0.006 0.000 0.192 385 E C 2.214 178.768 176.600 -0.076 0.000 0.991 385 E CA 1.744 58.057 56.400 -0.144 0.000 0.799 385 E CB -0.187 29.464 29.700 -0.081 0.000 0.748 385 E HN 0.535 nan 8.360 nan 0.000 0.449 386 I N 0.886 121.426 120.570 -0.050 0.000 2.394 386 I HA -0.258 3.909 4.170 -0.006 0.000 0.251 386 I C 2.172 178.257 176.117 -0.053 0.000 1.136 386 I CA 0.790 62.063 61.300 -0.044 0.000 1.425 386 I CB -0.057 37.929 38.000 -0.022 0.000 1.079 386 I HN 0.114 nan 8.210 nan 0.000 0.425 387 L N -0.620 120.588 121.223 -0.025 0.000 2.156 387 L HA -0.165 4.172 4.340 -0.006 0.000 0.208 387 L C 2.537 179.384 176.870 -0.039 0.000 1.095 387 L CA 1.198 56.038 54.840 -0.001 0.000 0.770 387 L CB -0.331 41.767 42.059 0.066 0.000 0.914 387 L HN 0.276 nan 8.230 nan 0.000 0.439 388 M N -0.659 118.896 119.600 -0.074 0.000 2.156 388 M HA -0.214 4.262 4.480 -0.006 0.000 0.264 388 M C 2.340 178.598 176.300 -0.070 0.000 1.067 388 M CA 1.726 56.962 55.300 -0.105 0.000 1.131 388 M CB -0.122 32.402 32.600 -0.127 0.000 1.368 388 M HN 0.197 nan 8.290 nan 0.000 0.416 389 I N -0.058 120.522 120.570 0.017 0.000 2.394 389 I HA -0.181 3.985 4.170 -0.006 0.000 0.251 389 I C 2.142 178.428 176.117 0.283 0.000 1.136 389 I CA 1.344 62.742 61.300 0.164 0.000 1.425 389 I CB -0.364 37.781 38.000 0.242 0.000 1.079 389 I HN 0.303 nan 8.210 nan 0.000 0.425 390 G N 1.176 110.091 108.800 0.192 0.000 2.433 390 G HA2 -0.263 3.693 3.960 -0.006 0.000 0.216 390 G HA3 -0.263 3.693 3.960 -0.006 0.000 0.216 390 G C 1.643 176.559 174.900 0.027 0.000 1.186 390 G CA 0.646 45.853 45.100 0.178 0.000 0.779 390 G HN 0.383 nan 8.290 nan 0.000 0.543 391 L N 0.538 121.705 121.223 -0.093 0.000 1.971 391 L HA -0.144 4.192 4.340 -0.006 0.000 0.215 391 L C 3.019 179.725 176.870 -0.274 0.000 1.072 391 L CA 1.806 56.485 54.840 -0.269 0.000 0.758 391 L CB -0.599 41.218 42.059 -0.404 0.000 0.889 391 L HN 0.166 nan 8.230 nan 0.000 0.433 392 V N -0.306 119.465 119.914 -0.239 0.000 2.324 392 V HA -0.376 3.741 4.120 -0.006 0.000 0.250 392 V C 2.172 178.176 176.094 -0.150 0.000 1.060 392 V CA 2.482 64.612 62.300 -0.283 0.000 1.042 392 V CB -0.845 30.729 31.823 -0.415 0.000 0.650 392 V HN 0.736 nan 8.190 nan 0.000 0.450 393 W N 0.974 122.155 121.300 -0.199 0.000 2.381 393 W HA -0.180 4.476 4.660 -0.007 0.000 0.301 393 W C 2.575 178.931 176.519 -0.271 0.000 1.205 393 W CA 1.684 58.881 57.345 -0.247 0.000 1.285 393 W CB -0.267 28.721 29.460 -0.788 0.000 1.133 393 W HN 0.144 nan 8.180 nan 0.000 0.521 394 R N 0.694 120.990 120.500 -0.341 0.000 2.081 394 R HA -0.140 4.196 4.340 -0.006 0.000 0.235 394 R C 2.364 178.441 176.300 -0.371 0.000 1.131 394 R CA 2.317 58.180 56.100 -0.396 0.000 0.960 394 R CB -0.418 29.737 30.300 -0.242 0.000 0.856 394 R HN 0.070 nan 8.270 nan 0.000 0.436 395 S N 0.010 115.516 115.700 -0.323 0.000 2.603 395 S HA -0.000 4.466 4.470 -0.006 0.000 0.220 395 S C 1.599 176.105 174.600 -0.156 0.000 0.967 395 S CA 0.177 58.225 58.200 -0.252 0.000 0.920 395 S CB 0.013 63.038 63.200 -0.292 0.000 0.773 395 S HN 0.235 nan 8.310 nan 0.000 0.529 396 M N 1.662 121.117 119.600 -0.242 0.000 2.082 396 M HA -0.130 4.347 4.480 -0.006 0.000 0.258 396 M C 1.511 177.722 176.300 -0.148 0.000 1.071 396 M CA 1.592 56.766 55.300 -0.211 0.000 1.103 396 M CB -0.414 31.967 32.600 -0.365 0.000 1.307 396 M HN 0.262 nan 8.290 nan 0.000 0.409 397 E N -0.257 119.849 120.200 -0.156 0.000 2.416 397 E HA -0.010 4.336 4.350 -0.006 0.000 0.189 397 E C -0.493 175.914 176.600 -0.321 0.000 1.091 397 E CA 0.480 56.753 56.400 -0.211 0.000 0.889 397 E CB -0.317 29.212 29.700 -0.286 0.000 1.015 397 E HN 0.567 nan 8.360 nan 0.000 0.479 398 H N -0.141 118.846 119.070 -0.139 0.000 2.448 398 H HA 0.268 4.820 4.556 -0.006 0.000 0.237 398 H C -2.495 172.779 175.328 -0.090 0.000 1.391 398 H CA -2.131 53.857 56.048 -0.100 0.000 1.477 398 H CB 0.579 30.283 29.762 -0.098 0.000 1.520 398 H HN -0.020 nan 8.280 nan 0.000 0.502 399 P HA 0.149 nan 4.420 nan 0.000 0.271 399 P C 1.188 178.493 177.300 0.009 0.000 1.216 399 P CA 0.741 63.833 63.100 -0.014 0.000 0.776 399 P CB 1.063 32.745 31.700 -0.030 0.000 0.881 400 G N 1.101 109.905 108.800 0.007 0.000 2.205 400 G HA2 -0.249 3.707 3.960 -0.006 0.000 0.261 400 G HA3 -0.249 3.707 3.960 -0.006 0.000 0.261 400 G C 0.035 174.974 174.900 0.064 0.000 0.980 400 G CA 0.162 45.281 45.100 0.032 0.000 0.632 400 G HN 0.572 nan 8.290 nan 0.000 0.533 401 K N -0.710 119.718 120.400 0.046 0.000 2.435 401 K HA 0.757 5.073 4.320 -0.006 0.000 0.251 401 K C -0.673 175.891 176.600 -0.061 0.000 0.954 401 K CA -0.889 55.432 56.287 0.056 0.000 0.820 401 K CB 2.068 34.611 32.500 0.071 0.000 1.292 401 K HN 0.062 nan 8.250 nan 0.000 0.436 402 L N 3.137 124.304 121.223 -0.094 0.000 2.295 402 L HA 0.394 4.730 4.340 -0.006 0.000 0.281 402 L C -0.600 176.081 176.870 -0.316 0.000 1.018 402 L CA -0.641 53.986 54.840 -0.355 0.000 0.841 402 L CB 1.133 42.787 42.059 -0.675 0.000 1.218 402 L HN 0.428 nan 8.230 nan 0.000 0.424 403 L N 3.298 124.291 121.223 -0.384 0.000 2.404 403 L HA 0.168 4.505 4.340 -0.006 0.000 0.277 403 L C 0.570 177.259 176.870 -0.302 0.000 1.184 403 L CA 0.101 54.746 54.840 -0.324 0.000 1.013 403 L CB -0.001 41.787 42.059 -0.452 0.000 1.318 403 L HN 0.516 nan 8.230 nan 0.000 0.435 404 F N 3.057 122.909 119.950 -0.164 0.000 2.146 404 F HA 0.090 4.613 4.527 -0.006 0.000 0.298 404 F C 1.431 177.158 175.800 -0.121 0.000 1.096 404 F CA 1.019 58.941 58.000 -0.129 0.000 1.275 404 F CB -0.030 38.910 39.000 -0.100 0.000 1.008 404 F HN 0.523 nan 8.300 nan 0.000 0.480 405 A N -1.529 121.324 122.820 0.054 0.000 2.572 405 A HA 0.518 4.835 4.320 -0.006 0.000 0.295 405 A C -2.090 175.392 177.584 -0.169 0.000 1.072 405 A CA -1.200 50.781 52.037 -0.093 0.000 0.691 405 A CB 0.609 19.593 19.000 -0.027 0.000 1.291 405 A HN -0.145 nan 8.150 nan 0.000 0.404 406 P HA -0.149 nan 4.420 nan 0.000 0.219 406 P C 0.552 177.826 177.300 -0.043 0.000 1.144 406 P CA 1.863 64.801 63.100 -0.270 0.000 0.806 406 P CB 0.089 31.505 31.700 -0.474 0.000 0.771 407 N N -1.528 117.199 118.700 0.044 0.000 2.338 407 N HA 0.122 4.858 4.740 -0.006 0.000 0.251 407 N C -0.390 175.302 175.510 0.304 0.000 1.199 407 N CA -0.195 52.992 53.050 0.228 0.000 0.879 407 N CB -0.135 38.550 38.487 0.331 0.000 1.159 407 N HN 0.020 nan 8.380 nan 0.000 0.514 408 L N 0.845 122.169 121.223 0.167 0.000 2.480 408 L HA 0.478 4.814 4.340 -0.006 0.000 0.253 408 L C -1.516 175.425 176.870 0.119 0.000 1.324 408 L CA -0.561 54.363 54.840 0.140 0.000 0.916 408 L CB 0.954 43.087 42.059 0.122 0.000 1.160 408 L HN 0.071 nan 8.230 nan 0.000 0.503 409 L N 3.242 124.524 121.223 0.097 0.000 2.259 409 L HA 0.498 4.835 4.340 -0.006 0.000 0.288 409 L C -0.984 175.964 176.870 0.130 0.000 1.051 409 L CA -0.059 54.821 54.840 0.067 0.000 0.824 409 L CB 0.776 42.850 42.059 0.025 0.000 1.206 409 L HN 0.232 nan 8.230 nan 0.000 0.429 410 L N 3.921 125.274 121.223 0.217 0.000 2.289 410 L HA 0.416 4.752 4.340 -0.006 0.000 0.285 410 L C 0.019 177.092 176.870 0.338 0.000 1.049 410 L CA -0.594 54.423 54.840 0.295 0.000 0.804 410 L CB 1.171 43.529 42.059 0.498 0.000 1.195 410 L HN 0.603 nan 8.230 nan 0.000 0.428 411 D N 1.624 122.141 120.400 0.193 0.000 2.478 411 D HA 0.258 4.895 4.640 -0.006 0.000 0.263 411 D C 1.037 177.335 176.300 -0.004 0.000 1.153 411 D CA -0.695 53.397 54.000 0.153 0.000 1.038 411 D CB 0.986 41.827 40.800 0.069 0.000 1.120 411 D HN 0.209 nan 8.370 nan 0.000 0.564 412 R N -0.023 120.478 120.500 0.000 0.000 2.096 412 R HA -0.165 4.171 4.340 -0.006 0.000 0.240 412 R C 1.093 177.176 176.300 -0.361 0.000 1.139 412 R CA 1.405 57.410 56.100 -0.158 0.000 0.952 412 R CB -0.821 29.469 30.300 -0.016 0.000 0.854 412 R HN 0.530 nan 8.270 nan 0.000 0.436 413 N N 1.095 119.667 118.700 -0.213 0.000 2.289 413 N HA -0.142 4.594 4.740 -0.006 0.000 0.184 413 N C 1.538 176.899 175.510 -0.248 0.000 1.016 413 N CA 1.007 53.945 53.050 -0.188 0.000 0.872 413 N CB -0.206 38.224 38.487 -0.095 0.000 0.973 413 N HN 0.450 nan 8.380 nan 0.000 0.433 414 Q N -0.508 119.106 119.800 -0.310 0.000 2.482 414 Q HA 0.110 4.447 4.340 -0.006 0.000 0.209 414 Q C 1.698 177.430 176.000 -0.446 0.000 0.961 414 Q CA 0.529 56.159 55.803 -0.289 0.000 0.945 414 Q CB 0.085 28.717 28.738 -0.177 0.000 1.012 414 Q HN 0.360 nan 8.270 nan 0.000 0.515 415 G N 0.930 109.297 108.800 -0.722 0.000 2.551 415 G HA2 -0.064 3.892 3.960 -0.006 0.000 0.216 415 G HA3 -0.064 3.892 3.960 -0.006 0.000 0.216 415 G C 0.462 175.187 174.900 -0.292 0.000 1.137 415 G CA -0.151 44.556 45.100 -0.655 0.000 0.798 415 G HN 0.138 nan 8.290 nan 0.000 0.536 419 E N 3.443 123.675 120.200 0.054 0.000 2.344 419 E HA 0.440 4.786 4.350 -0.006 0.000 0.270 419 E C 0.967 177.649 176.600 0.137 0.000 1.021 419 E CA 0.806 57.241 56.400 0.058 0.000 0.887 419 E CB 1.308 31.023 29.700 0.024 0.000 0.997 419 E HN 1.783 nan 8.360 nan 0.000 0.429 420 G N 3.892 112.767 108.800 0.126 0.000 2.157 420 G HA2 -0.328 3.629 3.960 -0.006 0.000 0.248 420 G HA3 -0.328 3.629 3.960 -0.006 0.000 0.248 420 G C 0.558 175.543 174.900 0.142 0.000 0.979 420 G CA 0.581 45.797 45.100 0.194 0.000 0.650 420 G HN 0.605 nan 8.290 nan 0.000 0.529 421 M N -0.340 119.291 119.600 0.051 0.000 2.545 421 M HA 0.358 4.834 4.480 -0.006 0.000 0.264 421 M C 2.319 178.626 176.300 0.011 0.000 1.155 421 M CA 1.392 56.627 55.300 -0.107 0.000 1.162 421 M CB 0.187 32.755 32.600 -0.053 0.000 1.330 421 M HN 0.274 nan 8.290 nan 0.000 0.479 422 V N 1.930 121.845 119.914 0.002 0.000 2.490 422 V HA -0.222 3.894 4.120 -0.006 0.000 0.250 422 V C 2.174 178.309 176.094 0.069 0.000 1.061 422 V CA 2.342 64.644 62.300 0.002 0.000 1.064 422 V CB -0.565 31.220 31.823 -0.063 0.000 0.670 422 V HN 0.648 nan 8.190 nan 0.000 0.461 423 E N -0.309 119.919 120.200 0.046 0.000 2.216 423 E HA -0.140 4.206 4.350 -0.006 0.000 0.192 423 E C 2.098 178.728 176.600 0.050 0.000 0.988 423 E CA 1.447 57.876 56.400 0.049 0.000 0.834 423 E CB -0.317 29.409 29.700 0.042 0.000 0.772 423 E HN 0.657 nan 8.360 nan 0.000 0.479 424 I N 0.027 120.615 120.570 0.029 0.000 2.584 424 I HA -0.112 4.055 4.170 -0.006 0.000 0.255 424 I C 2.216 178.340 176.117 0.012 0.000 1.145 424 I CA 0.438 61.733 61.300 -0.008 0.000 1.462 424 I CB -0.288 37.659 38.000 -0.088 0.000 1.102 424 I HN -0.106 nan 8.210 nan 0.000 0.433 425 F N 2.220 122.130 119.950 -0.067 0.000 2.043 425 F HA -0.339 4.184 4.527 -0.006 0.000 0.297 425 F C 2.305 178.072 175.800 -0.055 0.000 1.121 425 F CA 2.100 60.072 58.000 -0.047 0.000 1.199 425 F CB -0.241 38.737 39.000 -0.036 0.000 0.968 425 F HN 0.120 nan 8.300 nan 0.000 0.478 426 D N -0.197 120.313 120.400 0.184 0.000 2.104 426 D HA -0.238 4.399 4.640 -0.006 0.000 0.194 426 D C 2.373 178.679 176.300 0.011 0.000 0.994 426 D CA 1.793 55.845 54.000 0.087 0.000 0.830 426 D CB -0.475 40.364 40.800 0.063 0.000 0.959 426 D HN 0.313 nan 8.370 nan 0.000 0.452 427 M N -0.013 119.588 119.600 0.002 0.000 2.080 427 M HA -0.152 4.325 4.480 -0.006 0.000 0.260 427 M C 2.427 178.673 176.300 -0.091 0.000 1.068 427 M CA 1.114 56.399 55.300 -0.025 0.000 1.109 427 M CB -0.316 32.294 32.600 0.018 0.000 1.342 427 M HN -0.000 nan 8.290 nan 0.000 0.405 428 L N 0.010 121.154 121.223 -0.132 0.000 2.012 428 L HA -0.236 4.101 4.340 -0.006 0.000 0.210 428 L C 2.402 179.126 176.870 -0.242 0.000 1.073 428 L CA 1.280 55.983 54.840 -0.228 0.000 0.748 428 L CB -0.669 41.195 42.059 -0.326 0.000 0.891 428 L HN 0.308 nan 8.230 nan 0.000 0.431 429 L N -0.509 120.603 121.223 -0.186 0.000 2.046 429 L HA -0.217 4.119 4.340 -0.006 0.000 0.208 429 L C 2.857 179.650 176.870 -0.129 0.000 1.077 429 L CA 1.251 56.006 54.840 -0.141 0.000 0.747 429 L CB -0.765 41.269 42.059 -0.041 0.000 0.896 429 L HN 0.249 nan 8.230 nan 0.000 0.432 430 A N -0.479 122.276 122.820 -0.109 0.000 1.940 430 A HA -0.209 4.107 4.320 -0.006 0.000 0.219 430 A C 2.356 179.844 177.584 -0.159 0.000 1.176 430 A CA 2.381 54.352 52.037 -0.110 0.000 0.631 430 A CB -0.880 18.062 19.000 -0.096 0.000 0.814 430 A HN 0.448 nan 8.150 nan 0.000 0.446 431 T N 0.263 114.684 114.554 -0.222 0.000 2.732 431 T HA -0.136 4.210 4.350 -0.006 0.000 0.261 431 T C 2.393 176.821 174.700 -0.453 0.000 1.040 431 T CA 1.948 63.847 62.100 -0.334 0.000 1.145 431 T CB -0.597 68.037 68.868 -0.389 0.000 0.866 431 T HN 0.797 nan 8.240 nan 0.000 0.427 432 S N 1.548 116.997 115.700 -0.419 0.000 2.383 432 S HA -0.140 4.327 4.470 -0.006 0.000 0.229 432 S C 2.300 176.829 174.600 -0.119 0.000 1.030 432 S CA 1.613 59.614 58.200 -0.332 0.000 1.002 432 S CB -0.828 62.211 63.200 -0.267 0.000 0.829 432 S HN 0.341 nan 8.310 nan 0.000 0.467 433 S N 1.282 116.917 115.700 -0.109 0.000 2.370 433 S HA -0.092 4.375 4.470 -0.006 0.000 0.226 433 S C 2.217 176.822 174.600 0.007 0.000 1.033 433 S CA 0.961 59.134 58.200 -0.045 0.000 1.011 433 S CB -0.523 62.645 63.200 -0.054 0.000 0.852 433 S HN 0.443 nan 8.310 nan 0.000 0.457 434 R N 0.427 120.930 120.500 0.005 0.000 2.081 434 R HA 0.051 4.387 4.340 -0.006 0.000 0.235 434 R C 2.031 178.483 176.300 0.254 0.000 1.131 434 R CA 1.460 57.613 56.100 0.089 0.000 0.960 434 R CB -1.309 29.026 30.300 0.060 0.000 0.856 434 R HN 0.605 nan 8.270 nan 0.000 0.436 435 F N 0.185 120.138 119.950 0.005 0.000 2.069 435 F HA -0.226 4.296 4.527 -0.008 0.000 0.298 435 F C 2.786 178.603 175.800 0.029 0.000 1.113 435 F CA 0.897 58.925 58.000 0.045 0.000 1.214 435 F CB -0.192 38.854 39.000 0.076 0.000 0.978 435 F HN 0.066 nan 8.300 nan 0.000 0.474 436 R N 0.320 120.939 120.500 0.199 0.000 2.073 436 R HA -0.214 4.122 4.340 -0.006 0.000 0.234 436 R C 2.308 178.640 176.300 0.053 0.000 1.134 436 R CA 1.452 57.596 56.100 0.075 0.000 0.952 436 R CB -0.466 29.842 30.300 0.012 0.000 0.850 436 R HN 0.321 nan 8.270 nan 0.000 0.433 437 M N -0.156 119.477 119.600 0.055 0.000 2.108 437 M HA -0.220 4.257 4.480 -0.006 0.000 0.261 437 M C 2.145 178.470 176.300 0.041 0.000 1.066 437 M CA 1.641 56.962 55.300 0.036 0.000 1.107 437 M CB 0.014 32.633 32.600 0.032 0.000 1.356 437 M HN 0.186 nan 8.290 nan 0.000 0.406 438 M N -0.233 119.405 119.600 0.064 0.000 2.558 438 M HA -0.061 4.415 4.480 -0.006 0.000 0.255 438 M C 0.263 176.582 176.300 0.032 0.000 1.113 438 M CA 0.658 55.984 55.300 0.045 0.000 1.097 438 M CB 0.126 32.757 32.600 0.051 0.000 1.426 438 M HN 0.332 nan 8.290 nan 0.000 0.488 439 N N 1.951 120.679 118.700 0.045 0.000 2.756 439 N HA -0.184 4.552 4.740 -0.006 0.000 0.248 439 N C -0.652 174.892 175.510 0.055 0.000 1.062 439 N CA 0.265 53.341 53.050 0.043 0.000 0.696 439 N CB -1.163 37.339 38.487 0.025 0.000 0.946 439 N HN 0.449 nan 8.380 nan 0.000 0.548 440 L N 0.841 122.100 121.223 0.060 0.000 2.559 440 L HA -0.075 4.261 4.340 -0.006 0.000 0.282 440 L C 0.721 177.716 176.870 0.208 0.000 1.232 440 L CA 0.886 55.756 54.840 0.050 0.000 0.885 440 L CB 0.421 42.428 42.059 -0.087 0.000 1.131 440 L HN 0.166 nan 8.230 nan 0.000 0.498 441 Q N 2.957 122.828 119.800 0.119 0.000 2.245 441 Q HA 0.187 4.523 4.340 -0.006 0.000 0.256 441 Q C 0.960 176.989 176.000 0.049 0.000 0.942 441 Q CA 0.244 56.138 55.803 0.152 0.000 0.896 441 Q CB 1.747 30.529 28.738 0.073 0.000 1.272 441 Q HN 0.872 nan 8.270 nan 0.000 0.442 442 G N 2.539 111.417 108.800 0.130 0.000 2.547 442 G HA2 -0.350 3.607 3.960 -0.006 0.000 0.221 442 G HA3 -0.350 3.607 3.960 -0.006 0.000 0.221 442 G C 0.982 175.810 174.900 -0.119 0.000 1.140 442 G CA 1.332 46.348 45.100 -0.139 0.000 0.760 442 G HN 0.597 nan 8.290 nan 0.000 0.583 443 E N 0.451 120.634 120.200 -0.028 0.000 2.077 443 E HA -0.029 4.318 4.350 -0.006 0.000 0.193 443 E C 2.450 179.009 176.600 -0.069 0.000 0.989 443 E CA 1.283 57.664 56.400 -0.031 0.000 0.800 443 E CB -0.184 29.521 29.700 0.008 0.000 0.746 443 E HN 0.620 nan 8.360 nan 0.000 0.452 444 E N -0.048 120.112 120.200 -0.066 0.000 2.072 444 E HA -0.170 4.177 4.350 -0.006 0.000 0.191 444 E C 1.830 178.343 176.600 -0.144 0.000 0.985 444 E CA 0.870 57.219 56.400 -0.086 0.000 0.801 444 E CB -0.225 29.434 29.700 -0.070 0.000 0.750 444 E HN 0.281 nan 8.360 nan 0.000 0.452 445 F N 1.627 121.351 119.950 -0.378 0.000 2.095 445 F HA -0.247 4.276 4.527 -0.007 0.000 0.298 445 F C 2.191 177.789 175.800 -0.337 0.000 1.104 445 F CA 1.549 59.256 58.000 -0.487 0.000 1.232 445 F CB -0.244 38.124 39.000 -1.053 0.000 0.987 445 F HN -0.074 nan 8.300 nan 0.000 0.475 446 V N -1.723 117.811 119.914 -0.633 0.000 2.759 446 V HA -0.231 3.885 4.120 -0.006 0.000 0.256 446 V C 2.260 178.154 176.094 -0.333 0.000 1.080 446 V CA 1.567 63.513 62.300 -0.590 0.000 1.101 446 V CB -1.858 29.823 31.823 -0.237 0.000 0.698 446 V HN 0.588 nan 8.190 nan 0.000 0.477 447 C N -0.031 119.126 119.300 -0.238 0.000 2.466 447 C HA 0.100 4.556 4.460 -0.006 0.000 0.278 447 C C 2.741 177.654 174.990 -0.129 0.000 1.288 447 C CA 0.888 59.824 59.018 -0.137 0.000 1.722 447 C CB -1.014 26.672 27.740 -0.090 0.000 2.017 447 C HN 0.590 nan 8.230 nan 0.000 0.488 448 L N 1.026 122.148 121.223 -0.169 0.000 2.042 448 L HA -0.211 4.125 4.340 -0.006 0.000 0.210 448 L C 2.739 179.549 176.870 -0.101 0.000 1.076 448 L CA 1.783 56.559 54.840 -0.106 0.000 0.749 448 L CB -0.783 41.226 42.059 -0.084 0.000 0.893 448 L HN 0.447 nan 8.230 nan 0.000 0.432 449 K N -0.011 120.241 120.400 -0.247 0.000 2.057 449 K HA -0.162 4.154 4.320 -0.006 0.000 0.207 449 K C 2.153 178.802 176.600 0.081 0.000 1.049 449 K CA 1.812 57.998 56.287 -0.169 0.000 0.931 449 K CB 0.042 32.255 32.500 -0.479 0.000 0.714 449 K HN 0.173 nan 8.250 nan 0.000 0.440 450 S N 1.263 117.006 115.700 0.072 0.000 2.382 450 S HA -0.122 4.345 4.470 -0.006 0.000 0.228 450 S C 1.934 176.556 174.600 0.037 0.000 1.027 450 S CA 1.318 59.562 58.200 0.073 0.000 0.991 450 S CB -0.241 62.946 63.200 -0.021 0.000 0.823 450 S HN 0.284 nan 8.310 nan 0.000 0.469 451 I N 1.245 121.825 120.570 0.017 0.000 2.179 451 I HA -0.192 3.974 4.170 -0.006 0.000 0.242 451 I C 2.036 178.184 176.117 0.052 0.000 1.088 451 I CA 1.215 62.530 61.300 0.026 0.000 1.357 451 I CB -0.344 37.668 38.000 0.020 0.000 1.051 451 I HN 0.238 nan 8.210 nan 0.000 0.409 452 I N 0.024 120.632 120.570 0.064 0.000 2.208 452 I HA -0.317 3.849 4.170 -0.006 0.000 0.245 452 I C 2.470 178.646 176.117 0.099 0.000 1.097 452 I CA 1.202 62.548 61.300 0.077 0.000 1.363 452 I CB -0.326 37.717 38.000 0.072 0.000 1.051 452 I HN 0.263 nan 8.210 nan 0.000 0.413 453 L N 0.188 121.494 121.223 0.138 0.000 2.017 453 L HA -0.193 4.144 4.340 -0.006 0.000 0.208 453 L C 2.067 179.029 176.870 0.152 0.000 1.073 453 L CA 2.021 56.961 54.840 0.166 0.000 0.745 453 L CB -0.401 41.745 42.059 0.145 0.000 0.894 453 L HN 0.086 nan 8.230 nan 0.000 0.432 454 L N -0.477 120.809 121.223 0.105 0.000 2.270 454 L HA 0.024 4.360 4.340 -0.006 0.000 0.210 454 L C 2.173 179.057 176.870 0.023 0.000 1.104 454 L CA 1.371 56.257 54.840 0.076 0.000 0.804 454 L CB -1.428 40.647 42.059 0.026 0.000 0.937 454 L HN 0.476 nan 8.230 nan 0.000 0.450 455 N N -1.184 117.533 118.700 0.029 0.000 2.305 455 N HA -0.101 4.635 4.740 -0.006 0.000 0.179 455 N C 1.853 177.365 175.510 0.003 0.000 1.019 455 N CA 1.170 54.221 53.050 0.002 0.000 0.869 455 N CB 0.192 38.712 38.487 0.054 0.000 1.000 455 N HN 0.032 nan 8.380 nan 0.000 0.431 456 S N -1.008 114.717 115.700 0.042 0.000 2.370 456 S HA -0.049 4.417 4.470 -0.006 0.000 0.226 456 S C 1.718 176.330 174.600 0.020 0.000 1.033 456 S CA 1.377 59.605 58.200 0.048 0.000 1.011 456 S CB -0.709 62.517 63.200 0.042 0.000 0.852 456 S HN 0.623 nan 8.310 nan 0.000 0.457 457 G N -0.042 108.746 108.800 -0.020 0.000 2.939 457 G HA2 0.056 4.012 3.960 -0.006 0.000 0.210 457 G HA3 0.056 4.012 3.960 -0.006 0.000 0.210 457 G C 1.174 176.096 174.900 0.036 0.000 1.160 457 G CA 0.128 45.176 45.100 -0.087 0.000 0.770 457 G HN 0.386 nan 8.290 nan 0.000 0.543 458 V N -0.069 119.852 119.914 0.013 0.000 2.867 458 V HA -0.068 4.048 4.120 -0.006 0.000 0.260 458 V C 1.752 177.846 176.094 -0.002 0.000 1.099 458 V CA 1.275 63.592 62.300 0.028 0.000 1.122 458 V CB -0.482 31.143 31.823 -0.330 0.000 0.708 458 V HN 0.594 nan 8.190 nan 0.000 0.490 459 Y N -0.182 120.245 120.300 0.211 0.000 2.457 459 Y HA 0.134 4.682 4.550 -0.003 0.000 0.263 459 Y C 1.760 177.733 175.900 0.122 0.000 1.164 459 Y CA 0.462 58.666 58.100 0.172 0.000 1.274 459 Y CB 0.384 38.923 38.460 0.132 0.000 1.097 459 Y HN 0.415 nan 8.280 nan 0.000 0.523 460 T N -2.579 112.087 114.554 0.188 0.000 3.269 460 T HA 0.269 4.615 4.350 -0.006 0.000 0.269 460 T C -0.178 174.423 174.700 -0.165 0.000 0.993 460 T CA -0.244 61.904 62.100 0.080 0.000 0.909 460 T CB -0.795 68.144 68.868 0.120 0.000 1.115 460 T HN -0.136 nan 8.240 nan 0.000 0.543 473 D N -0.082 120.313 120.400 -0.009 0.000 2.104 473 D HA -0.190 4.446 4.640 -0.006 0.000 0.194 473 D C 1.597 177.903 176.300 0.011 0.000 0.994 473 D CA 1.438 55.474 54.000 0.060 0.000 0.830 473 D CB 0.069 40.901 40.800 0.054 0.000 0.959 473 D HN 0.656 nan 8.370 nan 0.000 0.452 474 H N 0.536 119.546 119.070 -0.101 0.000 2.319 474 H HA -0.084 4.468 4.556 -0.006 0.000 0.297 474 H C 2.091 177.343 175.328 -0.126 0.000 1.097 474 H CA 1.587 57.571 56.048 -0.107 0.000 1.285 474 H CB -0.413 29.268 29.762 -0.135 0.000 1.368 474 H HN 0.121 nan 8.280 nan 0.000 0.495 475 I N -0.196 120.203 120.570 -0.286 0.000 2.286 475 I HA -0.282 3.884 4.170 -0.006 0.000 0.248 475 I C 2.124 178.059 176.117 -0.302 0.000 1.115 475 I CA 1.279 62.364 61.300 -0.358 0.000 1.392 475 I CB -0.409 37.376 38.000 -0.360 0.000 1.065 475 I HN 0.458 nan 8.210 nan 0.000 0.418 476 H N 0.480 119.480 119.070 -0.116 0.000 2.395 476 H HA -0.020 4.533 4.556 -0.004 0.000 0.299 476 H C 2.301 177.580 175.328 -0.082 0.000 1.070 476 H CA 0.953 56.958 56.048 -0.072 0.000 1.356 476 H CB -0.133 29.615 29.762 -0.023 0.000 1.401 476 H HN 0.125 nan 8.280 nan 0.000 0.524 477 R N 0.452 120.949 120.500 -0.004 0.000 2.092 477 R HA -0.046 4.290 4.340 -0.006 0.000 0.231 477 R C 2.546 178.785 176.300 -0.102 0.000 1.119 477 R CA 0.394 56.467 56.100 -0.045 0.000 0.970 477 R CB -0.998 29.272 30.300 -0.049 0.000 0.864 477 R HN 0.154 nan 8.270 nan 0.000 0.440 478 V N 0.648 120.435 119.914 -0.212 0.000 2.358 478 V HA -0.178 3.938 4.120 -0.006 0.000 0.246 478 V C 2.166 178.199 176.094 -0.102 0.000 1.047 478 V CA 1.194 63.375 62.300 -0.198 0.000 1.035 478 V CB -0.494 31.145 31.823 -0.306 0.000 0.658 478 V HN 0.125 nan 8.190 nan 0.000 0.452 479 L N 0.240 121.420 121.223 -0.072 0.000 2.079 479 L HA -0.180 4.156 4.340 -0.006 0.000 0.210 479 L C 2.062 178.933 176.870 0.001 0.000 1.081 479 L CA 1.908 56.740 54.840 -0.013 0.000 0.752 479 L CB -0.991 41.093 42.059 0.042 0.000 0.896 479 L HN 0.330 nan 8.230 nan 0.000 0.433 480 D N -1.009 119.393 120.400 0.002 0.000 2.178 480 D HA -0.187 4.449 4.640 -0.006 0.000 0.202 480 D C 2.196 178.489 176.300 -0.011 0.000 0.974 480 D CA 0.864 54.866 54.000 0.003 0.000 0.841 480 D CB 0.146 40.949 40.800 0.006 0.000 0.953 480 D HN 0.260 nan 8.370 nan 0.000 0.478 481 K N 0.582 120.964 120.400 -0.030 0.000 2.057 481 K HA -0.015 4.301 4.320 -0.006 0.000 0.206 481 K C 2.046 178.625 176.600 -0.035 0.000 1.050 481 K CA 0.738 57.003 56.287 -0.037 0.000 0.935 481 K CB -0.077 32.391 32.500 -0.052 0.000 0.715 481 K HN 0.066 nan 8.250 nan 0.000 0.439 482 I N 0.608 121.158 120.570 -0.034 0.000 2.394 482 I HA -0.218 3.948 4.170 -0.006 0.000 0.251 482 I C 1.775 177.883 176.117 -0.014 0.000 1.136 482 I CA 1.181 62.463 61.300 -0.031 0.000 1.425 482 I CB -0.419 37.561 38.000 -0.033 0.000 1.079 482 I HN 0.246 nan 8.210 nan 0.000 0.425 483 T N 0.147 114.699 114.554 -0.003 0.000 2.737 483 T HA -0.155 4.191 4.350 -0.006 0.000 0.265 483 T C 1.496 176.206 174.700 0.017 0.000 1.038 483 T CA 1.396 63.502 62.100 0.010 0.000 1.144 483 T CB -0.304 68.575 68.868 0.018 0.000 0.866 483 T HN 0.297 nan 8.240 nan 0.000 0.434 484 D N 1.252 121.660 120.400 0.012 0.000 2.116 484 D HA -0.095 4.541 4.640 -0.006 0.000 0.193 484 D C 2.314 178.639 176.300 0.041 0.000 0.998 484 D CA 1.418 55.432 54.000 0.023 0.000 0.836 484 D CB -0.716 40.087 40.800 0.005 0.000 0.951 484 D HN 0.336 nan 8.370 nan 0.000 0.449 485 T N 1.239 115.799 114.554 0.011 0.000 2.746 485 T HA -0.091 4.255 4.350 -0.006 0.000 0.267 485 T C 2.245 176.984 174.700 0.066 0.000 1.039 485 T CA 0.437 62.548 62.100 0.018 0.000 1.142 485 T CB -0.309 68.540 68.868 -0.030 0.000 0.866 485 T HN 0.118 nan 8.240 nan 0.000 0.444 486 L N 0.375 121.618 121.223 0.033 0.000 2.012 486 L HA -0.109 4.227 4.340 -0.006 0.000 0.210 486 L C 2.482 179.378 176.870 0.042 0.000 1.073 486 L CA 1.064 55.919 54.840 0.026 0.000 0.748 486 L CB -0.444 41.620 42.059 0.008 0.000 0.891 486 L HN 0.242 nan 8.230 nan 0.000 0.431 487 I N -0.735 119.866 120.570 0.052 0.000 2.179 487 I HA -0.333 3.833 4.170 -0.006 0.000 0.242 487 I C 2.460 178.613 176.117 0.059 0.000 1.088 487 I CA 1.639 62.968 61.300 0.049 0.000 1.357 487 I CB -1.388 36.643 38.000 0.052 0.000 1.051 487 I HN 0.387 nan 8.210 nan 0.000 0.409 488 H N 1.410 120.477 119.070 -0.004 0.000 2.292 488 H HA -0.219 4.333 4.556 -0.007 0.000 0.292 488 H C 2.271 177.596 175.328 -0.007 0.000 1.100 488 H CA 2.136 58.181 56.048 -0.005 0.000 1.238 488 H CB -0.230 29.528 29.762 -0.007 0.000 1.355 488 H HN 0.198 nan 8.280 nan 0.000 0.484 489 L N -0.615 120.649 121.223 0.069 0.000 2.042 489 L HA -0.225 4.112 4.340 -0.006 0.000 0.210 489 L C 2.656 179.501 176.870 -0.042 0.000 1.076 489 L CA 1.786 56.630 54.840 0.008 0.000 0.749 489 L CB -0.445 41.639 42.059 0.042 0.000 0.893 489 L HN 0.478 nan 8.230 nan 0.000 0.432 490 M N -0.805 118.778 119.600 -0.028 0.000 2.156 490 M HA -0.117 4.360 4.480 -0.006 0.000 0.264 490 M C 2.490 178.755 176.300 -0.057 0.000 1.067 490 M CA 1.677 56.956 55.300 -0.035 0.000 1.131 490 M CB -0.462 32.125 32.600 -0.021 0.000 1.368 490 M HN 0.249 nan 8.290 nan 0.000 0.416 491 A N 1.373 124.148 122.820 -0.073 0.000 1.972 491 A HA -0.181 4.135 4.320 -0.006 0.000 0.219 491 A C 2.098 179.613 177.584 -0.114 0.000 1.169 491 A CA 1.845 53.830 52.037 -0.087 0.000 0.635 491 A CB -0.684 18.264 19.000 -0.087 0.000 0.810 491 A HN 0.603 nan 8.150 nan 0.000 0.446 492 K N -0.915 119.389 120.400 -0.161 0.000 2.374 492 K HA 0.455 4.772 4.320 -0.006 0.000 0.196 492 K C 1.135 177.685 176.600 -0.084 0.000 1.023 492 K CA 0.771 56.969 56.287 -0.148 0.000 1.103 492 K CB 0.067 32.427 32.500 -0.234 0.000 0.848 492 K HN 0.213 nan 8.250 nan 0.000 0.528 493 A N 0.897 123.678 122.820 -0.065 0.000 2.267 493 A HA 0.388 4.705 4.320 -0.006 0.000 0.213 493 A C 1.443 179.006 177.584 -0.034 0.000 1.192 493 A CA 0.457 52.471 52.037 -0.038 0.000 0.851 493 A CB -0.034 18.949 19.000 -0.027 0.000 0.881 493 A HN 0.558 nan 8.150 nan 0.000 0.494 494 G N -1.183 107.592 108.800 -0.042 0.000 2.211 494 G HA2 -0.151 3.805 3.960 -0.006 0.000 0.201 494 G HA3 -0.151 3.805 3.960 -0.006 0.000 0.201 494 G C 0.124 175.002 174.900 -0.037 0.000 0.997 494 G CA -0.075 45.003 45.100 -0.035 0.000 0.652 494 G HN 0.321 nan 8.290 nan 0.000 0.500 495 L N 2.736 123.934 121.223 -0.041 0.000 2.453 495 L HA 0.354 4.690 4.340 -0.006 0.000 0.272 495 L C 1.907 178.746 176.870 -0.053 0.000 1.182 495 L CA 0.493 55.305 54.840 -0.045 0.000 0.858 495 L CB 0.582 42.613 42.059 -0.047 0.000 1.120 495 L HN 0.507 nan 8.230 nan 0.000 0.474 496 T N -0.064 114.455 114.554 -0.058 0.000 2.652 496 T HA 0.017 4.364 4.350 -0.006 0.000 0.319 496 T C 1.032 175.679 174.700 -0.088 0.000 1.029 496 T CA -0.548 61.514 62.100 -0.062 0.000 0.990 496 T CB 0.673 69.506 68.868 -0.059 0.000 1.098 496 T HN 0.390 nan 8.240 nan 0.000 0.520 497 L N 1.148 122.319 121.223 -0.087 0.000 2.072 497 L HA 0.043 4.379 4.340 -0.006 0.000 0.205 497 L C 2.995 179.708 176.870 -0.261 0.000 1.079 497 L CA 2.021 56.802 54.840 -0.099 0.000 0.752 497 L CB -1.419 40.619 42.059 -0.035 0.000 0.906 497 L HN 0.957 nan 8.230 nan 0.000 0.436 498 Q N -2.019 117.586 119.800 -0.325 0.000 2.245 498 Q HA -0.183 4.153 4.340 -0.006 0.000 0.201 498 Q C 1.918 177.545 176.000 -0.620 0.000 0.955 498 Q CA 1.169 56.538 55.803 -0.723 0.000 0.870 498 Q CB -0.430 28.144 28.738 -0.274 0.000 0.945 498 Q HN 0.531 nan 8.270 nan 0.000 0.461 499 Q N 0.712 120.339 119.800 -0.289 0.000 2.119 499 Q HA -0.170 4.166 4.340 -0.006 0.000 0.201 499 Q C 2.163 178.074 176.000 -0.148 0.000 0.972 499 Q CA 1.626 57.329 55.803 -0.167 0.000 0.847 499 Q CB 0.021 28.701 28.738 -0.097 0.000 0.903 499 Q HN 0.546 nan 8.270 nan 0.000 0.433 500 Q N -0.145 119.561 119.800 -0.156 0.000 2.014 500 Q HA -0.226 4.111 4.340 -0.006 0.000 0.207 500 Q C 2.085 178.068 176.000 -0.028 0.000 0.993 500 Q CA 1.907 57.663 55.803 -0.079 0.000 0.850 500 Q CB -0.342 28.364 28.738 -0.053 0.000 0.916 500 Q HN 0.712 nan 8.270 nan 0.000 0.417 501 H N -0.845 118.227 119.070 0.004 0.000 2.495 501 H HA 0.009 4.563 4.556 -0.002 0.000 0.287 501 H C 1.573 176.906 175.328 0.008 0.000 1.033 501 H CA 0.676 56.728 56.048 0.006 0.000 1.307 501 H CB 0.101 29.867 29.762 0.006 0.000 1.401 501 H HN 0.325 nan 8.280 nan 0.000 0.555 502 Q N 0.937 120.818 119.800 0.136 0.000 2.083 502 Q HA -0.074 4.263 4.340 -0.006 0.000 0.198 502 Q C 2.540 178.580 176.000 0.067 0.000 0.969 502 Q CA 1.000 56.879 55.803 0.126 0.000 0.838 502 Q CB 0.043 28.812 28.738 0.053 0.000 0.900 502 Q HN 0.401 nan 8.270 nan 0.000 0.436 503 R N 0.756 121.273 120.500 0.028 0.000 2.096 503 R HA -0.105 4.231 4.340 -0.006 0.000 0.235 503 R C 2.220 178.538 176.300 0.030 0.000 1.127 503 R CA 0.801 56.913 56.100 0.020 0.000 0.968 503 R CB -0.241 30.058 30.300 -0.001 0.000 0.861 503 R HN 0.246 nan 8.270 nan 0.000 0.440 504 L N 0.369 121.618 121.223 0.044 0.000 2.093 504 L HA -0.061 4.276 4.340 -0.006 0.000 0.208 504 L C 2.084 178.986 176.870 0.053 0.000 1.085 504 L CA 2.074 56.941 54.840 0.046 0.000 0.755 504 L CB -0.942 41.152 42.059 0.058 0.000 0.904 504 L HN 0.379 nan 8.230 nan 0.000 0.435 505 A N -0.221 122.640 122.820 0.068 0.000 1.873 505 A HA -0.247 4.069 4.320 -0.006 0.000 0.215 505 A C 2.052 179.675 177.584 0.064 0.000 1.186 505 A CA 1.542 53.616 52.037 0.063 0.000 0.616 505 A CB -0.463 18.578 19.000 0.068 0.000 0.823 505 A HN 0.635 nan 8.150 nan 0.000 0.442 506 Q N -0.353 119.485 119.800 0.063 0.000 2.167 506 Q HA -0.038 4.298 4.340 -0.006 0.000 0.202 506 Q C 2.054 178.101 176.000 0.077 0.000 0.970 506 Q CA 1.112 56.956 55.803 0.069 0.000 0.855 506 Q CB -0.299 28.472 28.738 0.056 0.000 0.911 506 Q HN 0.640 nan 8.270 nan 0.000 0.438 507 L N 0.281 121.535 121.223 0.052 0.000 1.976 507 L HA -0.202 4.134 4.340 -0.006 0.000 0.209 507 L C 2.293 179.209 176.870 0.077 0.000 1.071 507 L CA 1.273 56.136 54.840 0.039 0.000 0.746 507 L CB -0.518 41.540 42.059 -0.002 0.000 0.890 507 L HN 0.299 nan 8.230 nan 0.000 0.432 508 L N -0.580 120.683 121.223 0.067 0.000 2.191 508 L HA -0.217 4.119 4.340 -0.006 0.000 0.212 508 L C 2.473 179.399 176.870 0.094 0.000 1.103 508 L CA 0.785 55.670 54.840 0.076 0.000 0.769 508 L CB -0.453 41.642 42.059 0.060 0.000 0.908 508 L HN 0.314 nan 8.230 nan 0.000 0.438 509 L N -0.291 120.992 121.223 0.100 0.000 2.275 509 L HA -0.177 4.160 4.340 -0.006 0.000 0.215 509 L C 2.361 179.351 176.870 0.200 0.000 1.119 509 L CA 1.119 56.028 54.840 0.114 0.000 0.790 509 L CB -0.211 41.914 42.059 0.111 0.000 0.919 509 L HN 0.297 nan 8.230 nan 0.000 0.443 510 I N -1.097 119.613 120.570 0.233 0.000 2.500 510 I HA -0.226 3.940 4.170 -0.006 0.000 0.252 510 I C 2.102 178.386 176.117 0.280 0.000 1.142 510 I CA 0.321 61.819 61.300 0.331 0.000 1.451 510 I CB 0.013 38.216 38.000 0.339 0.000 1.093 510 I HN 0.175 nan 8.210 nan 0.000 0.430 511 L N 0.362 121.703 121.223 0.197 0.000 2.127 511 L HA -0.216 4.120 4.340 -0.006 0.000 0.211 511 L C 2.713 179.646 176.870 0.105 0.000 1.089 511 L CA 1.686 56.614 54.840 0.145 0.000 0.757 511 L CB -1.371 40.755 42.059 0.112 0.000 0.899 511 L HN 0.224 nan 8.230 nan 0.000 0.434 512 S N -1.571 114.172 115.700 0.070 0.000 2.399 512 S HA -0.202 4.265 4.470 -0.006 0.000 0.231 512 S C 1.973 176.545 174.600 -0.048 0.000 1.022 512 S CA 1.154 59.344 58.200 -0.017 0.000 0.983 512 S CB -0.188 62.952 63.200 -0.100 0.000 0.803 512 S HN 0.611 nan 8.310 nan 0.000 0.480 513 H N 0.391 119.493 119.070 0.054 0.000 2.403 513 H HA 0.245 4.797 4.556 -0.006 0.000 0.298 513 H C 1.984 177.349 175.328 0.063 0.000 1.059 513 H CA 1.625 57.701 56.048 0.046 0.000 1.363 513 H CB -0.127 29.643 29.762 0.015 0.000 1.410 513 H HN 0.355 nan 8.280 nan 0.000 0.528 514 I N 0.297 120.963 120.570 0.160 0.000 2.286 514 I HA -0.249 3.918 4.170 -0.006 0.000 0.248 514 I C 2.477 178.613 176.117 0.032 0.000 1.115 514 I CA 1.080 62.423 61.300 0.070 0.000 1.392 514 I CB -0.053 37.987 38.000 0.067 0.000 1.065 514 I HN 0.114 nan 8.210 nan 0.000 0.418 515 R N 0.171 120.700 120.500 0.047 0.000 2.115 515 R HA -0.211 4.125 4.340 -0.006 0.000 0.230 515 R C 2.444 178.749 176.300 0.008 0.000 1.111 515 R CA 1.573 57.681 56.100 0.014 0.000 0.976 515 R CB -0.645 29.675 30.300 0.034 0.000 0.870 515 R HN 0.440 nan 8.270 nan 0.000 0.445 516 H N -0.202 118.848 119.070 -0.034 0.000 2.357 516 H HA -0.044 4.509 4.556 -0.005 0.000 0.301 516 H C 1.732 177.034 175.328 -0.043 0.000 1.082 516 H CA 2.076 58.104 56.048 -0.034 0.000 1.342 516 H CB 0.063 29.813 29.762 -0.021 0.000 1.389 516 H HN 0.247 nan 8.280 nan 0.000 0.511 517 M N -0.323 119.287 119.600 0.016 0.000 2.175 517 M HA -0.152 4.325 4.480 -0.006 0.000 0.264 517 M C 2.780 178.990 176.300 -0.151 0.000 1.063 517 M CA 1.401 56.666 55.300 -0.058 0.000 1.119 517 M CB -0.180 32.403 32.600 -0.028 0.000 1.377 517 M HN 0.155 nan 8.290 nan 0.000 0.415 518 S N 0.912 116.515 115.700 -0.163 0.000 2.370 518 S HA -0.164 4.303 4.470 -0.006 0.000 0.226 518 S C 1.657 176.091 174.600 -0.276 0.000 1.033 518 S CA 1.676 59.728 58.200 -0.247 0.000 1.011 518 S CB -0.302 62.747 63.200 -0.252 0.000 0.852 518 S HN 0.458 nan 8.310 nan 0.000 0.457 519 N N 1.051 119.601 118.700 -0.250 0.000 2.188 519 N HA 0.002 4.739 4.740 -0.006 0.000 0.184 519 N C 1.675 177.051 175.510 -0.224 0.000 1.018 519 N CA 0.955 53.858 53.050 -0.247 0.000 0.858 519 N CB -0.432 37.923 38.487 -0.220 0.000 0.989 519 N HN 0.284 nan 8.380 nan 0.000 0.426 520 K N 0.677 120.927 120.400 -0.251 0.000 2.057 520 K HA 0.030 4.346 4.320 -0.006 0.000 0.207 520 K C 1.932 178.484 176.600 -0.080 0.000 1.049 520 K CA 1.122 57.309 56.287 -0.167 0.000 0.931 520 K CB -0.962 31.435 32.500 -0.172 0.000 0.714 520 K HN 0.255 nan 8.250 nan 0.000 0.440 521 G N -0.200 108.534 108.800 -0.110 0.000 2.448 521 G HA2 -0.206 3.750 3.960 -0.006 0.000 0.218 521 G HA3 -0.206 3.750 3.960 -0.006 0.000 0.218 521 G C 1.569 176.465 174.900 -0.007 0.000 1.135 521 G CA 0.729 45.792 45.100 -0.061 0.000 0.784 521 G HN 0.231 nan 8.290 nan 0.000 0.543 522 M N 0.296 119.833 119.600 -0.104 0.000 2.156 522 M HA 0.104 4.580 4.480 -0.006 0.000 0.264 522 M C 2.307 178.609 176.300 0.003 0.000 1.067 522 M CA 1.098 56.349 55.300 -0.082 0.000 1.131 522 M CB -0.033 32.412 32.600 -0.259 0.000 1.368 522 M HN 0.032 nan 8.290 nan 0.000 0.416 523 E N -0.771 119.410 120.200 -0.030 0.000 2.110 523 E HA -0.244 4.102 4.350 -0.006 0.000 0.193 523 E C 2.074 178.729 176.600 0.092 0.000 0.988 523 E CA 1.170 57.569 56.400 -0.001 0.000 0.804 523 E CB -0.693 28.978 29.700 -0.049 0.000 0.745 523 E HN 0.664 nan 8.360 nan 0.000 0.458 524 H N 0.754 119.829 119.070 0.009 0.000 2.357 524 H HA -0.082 4.470 4.556 -0.006 0.000 0.301 524 H C 2.144 177.501 175.328 0.049 0.000 1.082 524 H CA 0.810 56.873 56.048 0.025 0.000 1.342 524 H CB -0.031 29.735 29.762 0.007 0.000 1.389 524 H HN 0.084 nan 8.280 nan 0.000 0.511 525 L N 0.775 122.101 121.223 0.171 0.000 2.012 525 L HA -0.242 4.094 4.340 -0.006 0.000 0.210 525 L C 2.333 179.251 176.870 0.079 0.000 1.073 525 L CA 1.844 56.766 54.840 0.137 0.000 0.748 525 L CB -1.448 40.739 42.059 0.212 0.000 0.891 525 L HN 0.318 nan 8.230 nan 0.000 0.431 526 Y N -0.339 119.955 120.300 -0.010 0.000 2.333 526 Y HA -0.249 4.298 4.550 -0.006 0.000 0.290 526 Y C 2.974 178.842 175.900 -0.053 0.000 1.144 526 Y CA 1.776 59.864 58.100 -0.019 0.000 1.228 526 Y CB 0.072 38.521 38.460 -0.018 0.000 0.985 526 Y HN 0.221 nan 8.280 nan 0.000 0.542 527 S N -0.511 115.175 115.700 -0.022 0.000 2.368 527 S HA -0.160 4.306 4.470 -0.006 0.000 0.224 527 S C 1.919 176.404 174.600 -0.192 0.000 1.029 527 S CA 1.450 59.577 58.200 -0.121 0.000 0.988 527 S CB -0.216 62.897 63.200 -0.146 0.000 0.838 527 S HN 0.449 nan 8.310 nan 0.000 0.462 528 M N 1.336 120.801 119.600 -0.224 0.000 2.254 528 M HA 0.092 4.568 4.480 -0.006 0.000 0.265 528 M C 1.236 177.456 176.300 -0.133 0.000 1.066 528 M CA 0.773 55.965 55.300 -0.180 0.000 1.123 528 M CB -1.116 31.385 32.600 -0.164 0.000 1.388 528 M HN 0.294 nan 8.290 nan 0.000 0.425 532 N N 1.852 120.501 118.700 -0.085 0.000 2.702 532 N HA -0.186 4.550 4.740 -0.006 0.000 0.261 532 N C 0.814 176.294 175.510 -0.049 0.000 0.965 532 N CA 0.715 53.724 53.050 -0.068 0.000 0.795 532 N CB -0.272 38.181 38.487 -0.058 0.000 0.909 532 N HN 0.429 nan 8.380 nan 0.000 0.546 533 V N -1.810 118.073 119.914 -0.051 0.000 3.305 533 V HA 0.194 4.311 4.120 -0.006 0.000 0.269 533 V C 0.885 176.964 176.094 -0.025 0.000 1.157 533 V CA 0.983 63.261 62.300 -0.036 0.000 1.157 533 V CB 0.222 32.022 31.823 -0.039 0.000 0.772 533 V HN 0.236 nan 8.190 nan 0.000 0.498 534 V N 1.108 121.005 119.914 -0.028 0.000 2.966 534 V HA 0.467 4.584 4.120 -0.006 0.000 0.288 534 V C -2.893 173.190 176.094 -0.020 0.000 1.380 534 V CA -1.310 60.979 62.300 -0.017 0.000 0.966 534 V CB 2.739 34.556 31.823 -0.011 0.000 1.115 534 V HN 0.291 nan 8.190 nan 0.000 0.436 535 P HA 0.324 nan 4.420 nan 0.000 0.276 535 P C -0.551 176.742 177.300 -0.011 0.000 1.243 535 P CA 0.013 63.104 63.100 -0.015 0.000 0.768 535 P CB 0.822 32.515 31.700 -0.010 0.000 0.856 536 L N 1.980 123.195 121.223 -0.014 0.000 2.439 536 L HA 0.285 4.621 4.340 -0.006 0.000 0.259 536 L C 1.504 178.365 176.870 -0.015 0.000 1.129 536 L CA -0.577 54.257 54.840 -0.010 0.000 0.803 536 L CB 0.974 43.030 42.059 -0.006 0.000 1.161 536 L HN 0.479 nan 8.230 nan 0.000 0.462 537 S N -0.867 114.821 115.700 -0.021 0.000 2.624 537 S HA 0.070 4.536 4.470 -0.006 0.000 0.263 537 S C 0.516 175.094 174.600 -0.036 0.000 1.287 537 S CA -0.642 57.542 58.200 -0.027 0.000 0.990 537 S CB 1.010 64.191 63.200 -0.033 0.000 0.950 537 S HN 0.578 nan 8.310 nan 0.000 0.561 538 D N 0.138 120.517 120.400 -0.035 0.000 2.144 538 D HA -0.052 4.585 4.640 -0.006 0.000 0.200 538 D C 1.720 177.986 176.300 -0.057 0.000 0.978 538 D CA 0.798 54.777 54.000 -0.036 0.000 0.833 538 D CB -0.391 40.393 40.800 -0.027 0.000 0.961 538 D HN 0.420 nan 8.370 nan 0.000 0.470 539 L N 0.581 121.758 121.223 -0.076 0.000 2.044 539 L HA -0.045 4.291 4.340 -0.006 0.000 0.205 539 L C 2.249 179.003 176.870 -0.193 0.000 1.075 539 L CA 1.207 55.975 54.840 -0.119 0.000 0.747 539 L CB -0.553 41.436 42.059 -0.117 0.000 0.903 539 L HN -0.028 nan 8.230 nan 0.000 0.435 540 L N -1.173 119.937 121.223 -0.188 0.000 2.042 540 L HA -0.286 4.050 4.340 -0.006 0.000 0.210 540 L C 2.529 179.304 176.870 -0.157 0.000 1.076 540 L CA 1.426 56.119 54.840 -0.244 0.000 0.749 540 L CB -0.617 41.369 42.059 -0.122 0.000 0.893 540 L HN 0.307 nan 8.230 nan 0.000 0.432 541 L N -0.657 120.522 121.223 -0.073 0.000 2.042 541 L HA -0.239 4.097 4.340 -0.006 0.000 0.210 541 L C 2.584 179.442 176.870 -0.020 0.000 1.076 541 L CA 1.395 56.226 54.840 -0.016 0.000 0.749 541 L CB -0.515 41.541 42.059 -0.005 0.000 0.893 541 L HN 0.346 nan 8.230 nan 0.000 0.432 542 E N -0.620 119.542 120.200 -0.063 0.000 2.031 542 E HA -0.256 4.090 4.350 -0.006 0.000 0.193 542 E C 2.200 178.754 176.600 -0.076 0.000 0.994 542 E CA 1.239 57.605 56.400 -0.056 0.000 0.800 542 E CB -0.121 29.539 29.700 -0.067 0.000 0.752 542 E HN 0.242 nan 8.360 nan 0.000 0.447 543 M N 0.551 120.017 119.600 -0.223 0.000 2.110 543 M HA -0.212 4.265 4.480 -0.006 0.000 0.257 543 M C 2.279 178.617 176.300 0.063 0.000 1.071 543 M CA 1.345 56.427 55.300 -0.364 0.000 1.096 543 M CB -0.878 30.979 32.600 -1.239 0.000 1.300 543 M HN 0.099 nan 8.290 nan 0.000 0.411 544 L N 0.102 121.375 121.223 0.082 0.000 2.042 544 L HA -0.231 4.105 4.340 -0.006 0.000 0.210 544 L C 1.869 178.878 176.870 0.231 0.000 1.076 544 L CA 1.966 56.965 54.840 0.264 0.000 0.749 544 L CB -0.836 41.351 42.059 0.214 0.000 0.893 544 L HN 0.356 nan 8.230 nan 0.000 0.432 545 D N -1.145 119.338 120.400 0.140 0.000 2.363 545 D HA 0.013 4.649 4.640 -0.006 0.000 0.220 545 D C 1.887 178.230 176.300 0.071 0.000 0.994 545 D CA 0.897 54.960 54.000 0.104 0.000 0.890 545 D CB 0.348 41.195 40.800 0.078 0.000 0.906 545 D HN 0.419 nan 8.370 nan 0.000 0.530 546 A N 0.181 123.049 122.820 0.080 0.000 2.167 546 A HA -0.056 4.260 4.320 -0.006 0.000 0.214 546 A C 0.848 178.343 177.584 -0.149 0.000 1.151 546 A CA 0.622 52.644 52.037 -0.025 0.000 0.735 546 A CB -0.037 18.938 19.000 -0.042 0.000 0.802 546 A HN 0.215 nan 8.150 nan 0.000 0.467 547 H N -0.851 118.244 119.070 0.042 0.000 2.616 547 H HA 0.518 5.070 4.556 -0.007 0.000 0.353 547 H C -0.611 174.676 175.328 -0.067 0.000 1.170 547 H CA -0.630 55.416 56.048 -0.003 0.000 1.212 547 H CB 1.186 30.951 29.762 0.006 0.000 1.653 547 H HN 0.184 nan 8.280 nan 0.000 0.537 548 R N 1.519 122.037 120.500 0.029 0.000 2.445 548 R HA 0.507 4.844 4.340 -0.006 0.000 0.308 548 R C -0.887 175.298 176.300 -0.192 0.000 0.961 548 R CA -0.460 55.599 56.100 -0.069 0.000 0.862 548 R CB 1.083 31.376 30.300 -0.013 0.000 1.144 548 R HN 0.301 nan 8.270 nan 0.000 0.447 549 L N 1.065 122.058 121.223 -0.384 0.000 2.485 549 L HA 0.633 4.969 4.340 -0.006 0.000 0.245 549 L C -0.372 176.130 176.870 -0.613 0.000 1.137 549 L CA -1.014 53.394 54.840 -0.719 0.000 0.954 549 L CB 1.423 42.946 42.059 -0.893 0.000 1.560 549 L HN 0.686 nan 8.230 nan 0.000 0.403 550 H N -1.213 117.754 119.070 -0.172 0.000 2.917 550 H HA 0.849 5.401 4.556 -0.007 0.000 0.299 550 H C -1.741 173.735 175.328 0.245 0.000 1.418 550 H CA -0.912 55.212 56.048 0.127 0.000 1.138 550 H CB 1.605 31.404 29.762 0.061 0.000 1.830 550 H HN 0.865 nan 8.280 nan 0.000 0.514 551 A N 2.144 125.179 122.820 0.358 0.000 2.541 551 A HA 0.461 4.777 4.320 -0.006 0.000 0.285 551 A C -2.393 175.270 177.584 0.131 0.000 1.058 551 A CA -0.869 51.293 52.037 0.209 0.000 0.886 551 A CB 0.373 19.466 19.000 0.155 0.000 1.411 551 A HN 0.620 nan 8.150 nan 0.000 0.403 552 P HA 0.000 nan 4.420 nan 0.000 0.216 552 P CA 0.000 63.139 63.100 0.066 0.000 0.800 552 P CB 0.000 31.736 31.700 0.059 0.000 0.726