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 1p2c_1_B DATA FIRST_RESID 301 DATA SEQUENCE EVQLQESGAE LMKPGASVKI ScKATGYTFT TYWIEWIKQR PGHSLEWIGE DATA SEQUENCE ILPGSDSTYY NEKVKGKVTF TADASSNTAY MQLSSLTSED SAVYYcARGD DATA SEQUENCE GFYVYWGQGT TLTVSSASTT PPSVYPLAPG XXXXXXSMVT LGcLVKGYFP DATA SEQUENCE EPVTVTWNSG SLSSGVHTFP AVLQSDLYTL SSSVTVPSSP WPSETVTcNV DATA SEQUENCE AHPASSTKVD KKIVPR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 301 E HA 0.000 nan 4.350 nan 0.000 0.291 301 E C 0.000 176.516 176.600 -0.141 0.000 1.382 301 E CA 0.000 56.358 56.400 -0.069 0.000 0.976 301 E CB 0.000 29.680 29.700 -0.034 0.000 0.812 302 V N 2.868 122.585 119.914 -0.328 0.000 2.572 302 V HA 0.347 4.467 4.120 0.000 0.000 0.291 302 V C -0.048 175.838 176.094 -0.346 0.000 1.039 302 V CA 0.604 62.630 62.300 -0.458 0.000 1.055 302 V CB 1.172 32.246 31.823 -1.249 0.000 0.969 302 V HN 0.133 nan 8.190 nan 0.000 0.482 303 Q N 4.437 124.156 119.800 -0.136 0.000 2.345 303 Q HA 0.610 4.950 4.340 0.000 0.000 0.275 303 Q C -1.913 174.096 176.000 0.014 0.000 1.063 303 Q CA -0.920 54.853 55.803 -0.051 0.000 0.819 303 Q CB 2.677 31.397 28.738 -0.029 0.000 1.356 303 Q HN 0.438 nan 8.270 nan 0.000 0.418 304 L N 2.036 123.283 121.223 0.040 0.000 2.343 304 L HA 0.355 4.695 4.340 0.000 0.000 0.278 304 L C -0.695 176.203 176.870 0.047 0.000 0.996 304 L CA -0.242 54.627 54.840 0.049 0.000 0.831 304 L CB 1.769 43.855 42.059 0.045 0.000 1.232 304 L HN 0.480 nan 8.230 nan 0.000 0.413 305 Q N 3.451 123.267 119.800 0.028 0.000 2.333 305 Q HA 0.422 4.762 4.340 0.000 0.000 0.265 305 Q C -0.892 175.127 176.000 0.033 0.000 0.989 305 Q CA -0.329 55.492 55.803 0.031 0.000 0.842 305 Q CB 1.896 30.642 28.738 0.014 0.000 1.262 305 Q HN 0.638 nan 8.270 nan 0.000 0.451 306 E N 0.720 120.952 120.200 0.054 0.000 2.232 306 E HA 0.378 4.728 4.350 0.000 0.000 0.265 306 E C -0.125 176.516 176.600 0.069 0.000 1.001 306 E CA -0.596 55.848 56.400 0.074 0.000 0.870 306 E CB 1.088 30.847 29.700 0.098 0.000 1.175 306 E HN 0.659 nan 8.360 nan 0.000 0.407 307 S N -0.082 115.671 115.700 0.088 0.000 2.608 307 S HA 0.352 4.822 4.470 0.000 0.000 0.261 307 S C 0.627 175.262 174.600 0.058 0.000 1.314 307 S CA -0.679 57.565 58.200 0.074 0.000 0.992 307 S CB 0.866 64.124 63.200 0.095 0.000 0.935 307 S HN 0.612 nan 8.310 nan 0.000 0.564 308 G N -0.377 108.446 108.800 0.039 0.000 2.621 308 G HA2 0.513 4.473 3.960 0.000 0.000 0.271 308 G HA3 0.513 4.473 3.960 0.000 0.000 0.271 308 G C 0.141 175.052 174.900 0.020 0.000 1.236 308 G CA -0.585 44.528 45.100 0.021 0.000 0.958 308 G HN 1.199 nan 8.290 nan 0.000 0.512 309 A N -0.285 122.536 122.820 0.002 0.000 2.540 309 A HA 0.449 4.769 4.320 0.000 0.000 0.239 309 A C 0.309 177.892 177.584 -0.002 0.000 1.061 309 A CA 0.337 52.372 52.037 -0.003 0.000 0.758 309 A CB 0.151 19.133 19.000 -0.029 0.000 0.991 309 A HN 0.511 nan 8.150 nan 0.000 0.502 310 E N 0.381 120.588 120.200 0.011 0.000 2.256 310 E HA 0.562 4.912 4.350 0.000 0.000 0.267 310 E C -1.547 175.063 176.600 0.017 0.000 0.892 310 E CA -0.723 55.685 56.400 0.013 0.000 0.775 310 E CB 2.166 31.879 29.700 0.021 0.000 1.207 310 E HN 0.508 nan 8.360 nan 0.000 0.420 311 L N 3.019 124.255 121.223 0.022 0.000 2.406 311 L HA 0.524 4.864 4.340 0.000 0.000 0.272 311 L C -1.438 175.469 176.870 0.061 0.000 0.980 311 L CA -0.201 54.668 54.840 0.048 0.000 0.831 311 L CB 1.183 43.274 42.059 0.052 0.000 1.253 311 L HN 0.413 nan 8.230 nan 0.000 0.406 312 M N 3.274 122.917 119.600 0.073 0.000 2.575 312 M HA 0.479 4.959 4.480 0.000 0.000 0.284 312 M C -0.719 175.625 176.300 0.072 0.000 1.253 312 M CA -0.653 54.682 55.300 0.057 0.000 0.861 312 M CB 2.499 35.117 32.600 0.029 0.000 1.733 312 M HN 0.505 nan 8.290 nan 0.000 0.462 313 K N 1.789 122.221 120.400 0.054 0.000 2.090 313 K HA 0.522 4.842 4.320 0.000 0.000 0.250 313 K C -2.234 174.386 176.600 0.033 0.000 1.004 313 K CA -1.423 54.894 56.287 0.050 0.000 0.919 313 K CB 0.477 32.998 32.500 0.036 0.000 1.045 313 K HN 0.332 nan 8.250 nan 0.000 0.471 314 P HA -0.067 nan 4.420 nan 0.000 0.269 314 P C 0.520 177.823 177.300 0.006 0.000 1.215 314 P CA 0.524 63.636 63.100 0.019 0.000 0.780 314 P CB 0.633 32.344 31.700 0.018 0.000 0.898 315 G N 0.268 109.066 108.800 -0.003 0.000 2.284 315 G HA2 -0.227 3.733 3.960 0.000 0.000 0.247 315 G HA3 -0.227 3.733 3.960 0.000 0.000 0.247 315 G C 0.501 175.390 174.900 -0.019 0.000 1.012 315 G CA 0.345 45.437 45.100 -0.013 0.000 0.618 315 G HN 0.891 nan 8.290 nan 0.000 0.521 316 A N -0.111 122.701 122.820 -0.013 0.000 2.250 316 A HA 0.891 5.211 4.320 0.000 0.000 0.283 316 A C 0.830 178.394 177.584 -0.033 0.000 1.206 316 A CA 1.138 53.163 52.037 -0.019 0.000 0.840 316 A CB 0.648 19.643 19.000 -0.008 0.000 1.220 316 A HN 2.116 nan 8.150 nan 0.000 0.505 317 S N -2.279 113.396 115.700 -0.042 0.000 2.627 317 S HA 0.723 5.193 4.470 0.000 0.000 0.283 317 S C -0.968 173.596 174.600 -0.060 0.000 1.127 317 S CA -0.259 57.903 58.200 -0.063 0.000 0.863 317 S CB 1.231 64.385 63.200 -0.077 0.000 1.121 317 S HN 1.906 nan 8.310 nan 0.000 0.479 318 V N 0.322 120.187 119.914 -0.082 0.000 3.114 318 V HA 0.793 4.913 4.120 0.000 0.000 0.308 318 V C -1.701 174.338 176.094 -0.091 0.000 1.168 318 V CA -0.813 61.444 62.300 -0.071 0.000 1.015 318 V CB 2.262 34.047 31.823 -0.063 0.000 1.050 318 V HN 1.130 nan 8.190 nan 0.000 0.433 319 K N 4.616 124.984 120.400 -0.053 0.000 2.545 319 K HA 0.621 4.941 4.320 0.000 0.000 0.252 319 K C -1.440 175.190 176.600 0.050 0.000 0.948 319 K CA -0.525 55.746 56.287 -0.027 0.000 0.827 319 K CB 1.417 33.899 32.500 -0.030 0.000 1.128 319 K HN 0.680 nan 8.250 nan 0.000 0.429 320 I N 2.907 123.503 120.570 0.043 0.000 2.428 320 I HA 0.225 4.395 4.170 0.000 0.000 0.296 320 I C 0.225 176.500 176.117 0.264 0.000 0.985 320 I CA -0.532 60.847 61.300 0.132 0.000 1.260 320 I CB 1.902 39.972 38.000 0.116 0.000 1.389 320 I HN 0.633 nan 8.210 nan 0.000 0.484 321 S N 4.642 120.497 115.700 0.258 0.000 2.578 321 S HA 0.606 5.076 4.470 0.000 0.000 0.301 321 S C -0.823 173.874 174.600 0.161 0.000 1.091 321 S CA -0.706 57.581 58.200 0.145 0.000 1.032 321 S CB 1.943 65.167 63.200 0.040 0.000 1.064 321 S HN 0.768 nan 8.310 nan 0.000 0.508 322 c N 3.240 121.884 118.600 0.074 0.000 2.478 322 c HA 0.610 5.180 4.570 0.000 0.000 0.334 322 c C -0.585 173.495 174.090 -0.018 0.000 1.106 322 c CA -0.558 55.791 56.329 0.034 0.000 1.363 322 c CB -0.280 42.194 42.510 -0.059 0.000 1.941 322 c HN 1.073 nan 8.230 nan 0.000 0.436 323 K N 4.488 124.867 120.400 -0.035 0.000 2.234 323 K HA 0.724 5.044 4.320 0.000 0.000 0.277 323 K C -0.291 176.298 176.600 -0.017 0.000 1.038 323 K CA -0.030 56.215 56.287 -0.070 0.000 0.888 323 K CB 1.068 33.515 32.500 -0.088 0.000 1.091 323 K HN 0.835 nan 8.250 nan 0.000 0.467 324 A N 3.122 125.951 122.820 0.016 0.000 2.342 324 A HA 0.609 4.929 4.320 0.000 0.000 0.323 324 A C -0.549 177.015 177.584 -0.034 0.000 1.125 324 A CA -0.592 51.516 52.037 0.117 0.000 0.785 324 A CB 1.240 20.480 19.000 0.402 0.000 1.221 324 A HN 0.819 nan 8.150 nan 0.000 0.463 325 T N -1.898 112.648 114.554 -0.013 0.000 2.841 325 T HA 0.729 5.079 4.350 0.000 0.000 0.296 325 T C 0.629 175.315 174.700 -0.024 0.000 1.166 325 T CA 0.039 62.072 62.100 -0.111 0.000 1.007 325 T CB 1.329 70.136 68.868 -0.102 0.000 1.253 325 T HN 2.398 nan 8.240 nan 0.000 0.511 326 G N 0.105 108.868 108.800 -0.061 0.000 2.176 326 G HA2 -0.038 3.922 3.960 0.000 0.000 0.232 326 G HA3 -0.038 3.922 3.960 0.000 0.000 0.232 326 G C -0.216 174.741 174.900 0.095 0.000 0.986 326 G CA 0.696 45.798 45.100 0.002 0.000 0.643 326 G HN 1.898 nan 8.290 nan 0.000 0.522 327 Y N -2.202 118.063 120.300 -0.058 0.000 2.725 327 Y HA 0.701 5.251 4.550 0.000 0.000 0.333 327 Y C -0.003 175.934 175.900 0.061 0.000 1.242 327 Y CA -0.885 57.200 58.100 -0.025 0.000 1.059 327 Y CB 0.258 38.639 38.460 -0.131 0.000 1.306 327 Y HN 0.140 nan 8.280 nan 0.000 0.454 328 T N 3.428 118.065 114.554 0.138 0.000 2.825 328 T HA 0.043 4.393 4.350 0.000 0.000 0.270 328 T C 0.616 175.363 174.700 0.078 0.000 0.919 328 T CA 0.200 62.355 62.100 0.091 0.000 1.159 328 T CB -0.644 68.332 68.868 0.179 0.000 0.889 328 T HN 0.651 nan 8.240 nan 0.000 0.565 329 F N 3.421 123.166 119.950 -0.341 0.000 2.192 329 F HA -0.207 4.320 4.527 0.000 0.000 0.301 329 F C 2.458 178.249 175.800 -0.015 0.000 1.079 329 F CA 1.605 59.434 58.000 -0.286 0.000 1.303 329 F CB -0.042 38.785 39.000 -0.288 0.000 1.024 329 F HN 0.576 nan 8.300 nan 0.000 0.494 330 T N -4.423 110.139 114.554 0.012 0.000 3.129 330 T HA 0.036 4.386 4.350 0.000 0.000 0.251 330 T C 1.471 176.101 174.700 -0.116 0.000 1.117 330 T CA 0.947 62.991 62.100 -0.094 0.000 1.034 330 T CB -0.172 68.686 68.868 -0.016 0.000 0.968 330 T HN 0.147 nan 8.240 nan 0.000 0.526 331 T N 0.410 114.960 114.554 -0.006 0.000 3.010 331 T HA 0.234 4.584 4.350 0.000 0.000 0.252 331 T C -0.272 174.320 174.700 -0.180 0.000 1.047 331 T CA 0.325 62.378 62.100 -0.079 0.000 1.140 331 T CB -0.114 68.741 68.868 -0.021 0.000 0.885 331 T HN 0.414 nan 8.240 nan 0.000 0.464 332 Y N -0.413 119.854 120.300 -0.055 0.000 2.352 332 Y HA 0.439 4.989 4.550 0.000 0.000 0.326 332 Y C -0.200 175.616 175.900 -0.140 0.000 1.166 332 Y CA -2.228 55.837 58.100 -0.060 0.000 1.182 332 Y CB 0.509 38.947 38.460 -0.036 0.000 1.216 332 Y HN 0.152 nan 8.280 nan 0.000 0.474 333 W N 3.235 124.556 121.300 0.034 0.000 2.150 333 W HA 0.360 5.020 4.660 0.000 0.000 0.341 333 W C -0.566 175.923 176.519 -0.050 0.000 1.276 333 W CA -0.152 57.177 57.345 -0.026 0.000 1.238 333 W CB 0.410 29.863 29.460 -0.012 0.000 1.128 333 W HN 0.116 nan 8.180 nan 0.000 0.581 334 I N 2.483 123.141 120.570 0.146 0.000 2.389 334 I HA 0.216 4.386 4.170 0.000 0.000 0.288 334 I C -0.274 175.764 176.117 -0.131 0.000 0.999 334 I CA -1.142 60.117 61.300 -0.068 0.000 1.129 334 I CB 1.073 38.999 38.000 -0.122 0.000 1.288 334 I HN 0.460 nan 8.210 nan 0.000 0.444 335 E N 5.116 125.166 120.200 -0.250 0.000 2.195 335 E HA 0.393 4.743 4.350 0.000 0.000 0.271 335 E C -1.582 174.684 176.600 -0.557 0.000 0.923 335 E CA -0.592 55.667 56.400 -0.236 0.000 0.790 335 E CB 1.949 31.743 29.700 0.158 0.000 1.155 335 E HN 0.324 nan 8.360 nan 0.000 0.402 336 W N 2.822 123.865 121.300 -0.427 0.000 2.478 336 W HA 0.509 5.169 4.660 0.000 0.000 0.318 336 W C -0.385 176.028 176.519 -0.176 0.000 1.062 336 W CA -0.324 56.886 57.345 -0.225 0.000 1.210 336 W CB 0.770 30.179 29.460 -0.084 0.000 1.325 336 W HN 0.255 nan 8.180 nan 0.000 0.496 337 I N 2.937 123.629 120.570 0.204 0.000 2.545 337 I HA 0.337 4.507 4.170 0.000 0.000 0.292 337 I C -0.306 176.002 176.117 0.318 0.000 1.040 337 I CA -1.353 60.090 61.300 0.238 0.000 1.068 337 I CB 2.022 40.143 38.000 0.202 0.000 1.251 337 I HN 0.256 nan 8.210 nan 0.000 0.424 338 K N 5.817 126.341 120.400 0.206 0.000 2.206 338 K HA 0.493 4.813 4.320 0.000 0.000 0.264 338 K C -1.143 175.459 176.600 0.004 0.000 0.967 338 K CA -0.516 55.743 56.287 -0.047 0.000 0.844 338 K CB 1.814 34.267 32.500 -0.077 0.000 1.099 338 K HN 0.661 nan 8.250 nan 0.000 0.441 339 Q N 4.123 123.880 119.800 -0.071 0.000 2.321 339 Q HA 0.366 4.706 4.340 0.000 0.000 0.270 339 Q C -1.416 174.573 176.000 -0.019 0.000 1.032 339 Q CA -0.784 55.045 55.803 0.044 0.000 0.784 339 Q CB 1.570 30.423 28.738 0.190 0.000 1.264 339 Q HN 0.581 nan 8.270 nan 0.000 0.448 340 R N 3.274 123.805 120.500 0.052 0.000 2.807 340 R HA 0.551 4.891 4.340 0.000 0.000 0.276 340 R C -2.561 173.829 176.300 0.150 0.000 0.979 340 R CA -2.068 54.083 56.100 0.084 0.000 0.928 340 R CB 1.927 32.280 30.300 0.089 0.000 1.191 340 R HN 0.557 nan 8.270 nan 0.000 0.471 341 P HA -0.016 nan 4.420 nan 0.000 0.268 341 P C 0.370 177.716 177.300 0.076 0.000 1.205 341 P CA 0.476 63.631 63.100 0.092 0.000 0.771 341 P CB 0.687 32.434 31.700 0.078 0.000 0.858 342 G N 1.085 109.891 108.800 0.010 0.000 2.179 342 G HA2 -0.188 3.772 3.960 0.000 0.000 0.257 342 G HA3 -0.188 3.772 3.960 0.000 0.000 0.257 342 G C 0.019 174.751 174.900 -0.279 0.000 1.010 342 G CA 0.033 45.068 45.100 -0.108 0.000 0.736 342 G HN 0.809 nan 8.290 nan 0.000 0.513 343 H N -0.674 118.420 119.070 0.040 0.000 2.930 343 H HA 0.485 5.042 4.556 0.000 0.000 0.371 343 H C -0.247 175.114 175.328 0.054 0.000 1.169 343 H CA -0.138 55.938 56.048 0.046 0.000 1.157 343 H CB 1.841 31.631 29.762 0.045 0.000 1.789 343 H HN 0.174 nan 8.280 nan 0.000 0.547 344 S N 1.851 117.676 115.700 0.209 0.000 2.580 344 S HA 0.228 4.698 4.470 0.000 0.000 0.274 344 S C 0.742 175.440 174.600 0.163 0.000 1.329 344 S CA -0.788 57.504 58.200 0.152 0.000 1.036 344 S CB 0.578 63.857 63.200 0.132 0.000 0.919 344 S HN 0.283 nan 8.310 nan 0.000 0.515 345 L N 2.558 123.874 121.223 0.155 0.000 2.578 345 L HA 0.025 4.365 4.340 0.000 0.000 0.279 345 L C 0.582 177.574 176.870 0.202 0.000 1.227 345 L CA 0.697 55.647 54.840 0.183 0.000 0.900 345 L CB -0.016 42.164 42.059 0.202 0.000 1.144 345 L HN 0.646 nan 8.230 nan 0.000 0.496 346 E N 2.499 122.823 120.200 0.207 0.000 2.176 346 E HA 0.133 4.483 4.350 0.000 0.000 0.267 346 E C -1.343 175.445 176.600 0.313 0.000 0.893 346 E CA -0.712 55.829 56.400 0.235 0.000 0.761 346 E CB 1.576 31.377 29.700 0.168 0.000 1.133 346 E HN 0.413 nan 8.360 nan 0.000 0.409 347 W N 5.175 126.574 121.300 0.165 0.000 2.356 347 W HA 0.214 4.874 4.660 0.000 0.000 0.311 347 W C 0.052 176.708 176.519 0.229 0.000 1.328 347 W CA -0.042 57.415 57.345 0.186 0.000 1.251 347 W CB 0.366 29.928 29.460 0.171 0.000 1.280 347 W HN 0.651 nan 8.180 nan 0.000 0.524 348 I N 4.828 125.346 120.570 -0.086 0.000 2.494 348 I HA 0.299 4.469 4.170 0.000 0.000 0.250 348 I C 1.479 177.456 176.117 -0.232 0.000 1.112 348 I CA 0.933 62.231 61.300 -0.003 0.000 1.438 348 I CB -0.486 37.642 38.000 0.213 0.000 1.111 348 I HN 0.572 nan 8.210 nan 0.000 0.431 349 G N 0.800 109.079 108.800 -0.868 0.000 2.317 349 G HA2 0.347 4.307 3.960 0.000 0.000 0.293 349 G HA3 0.347 4.307 3.960 0.000 0.000 0.293 349 G C -1.840 172.569 174.900 -0.818 0.000 1.287 349 G CA -0.566 44.020 45.100 -0.857 0.000 0.850 349 G HN 0.249 nan 8.290 nan 0.000 0.515 350 E N -1.512 118.464 120.200 -0.374 0.000 2.433 350 E HA 0.766 5.116 4.350 0.000 0.000 0.278 350 E C -1.603 175.013 176.600 0.028 0.000 0.976 350 E CA -1.069 55.236 56.400 -0.159 0.000 0.793 350 E CB 2.856 32.659 29.700 0.171 0.000 1.311 350 E HN 0.917 nan 8.360 nan 0.000 0.460 351 I N 1.557 122.266 120.570 0.232 0.000 2.752 351 I HA 0.313 4.483 4.170 0.000 0.000 0.295 351 I C -1.940 174.208 176.117 0.051 0.000 1.219 351 I CA -1.337 60.103 61.300 0.233 0.000 1.030 351 I CB 2.068 40.125 38.000 0.096 0.000 1.259 351 I HN 0.616 nan 8.210 nan 0.000 0.423 352 L N 9.756 130.727 121.223 -0.420 0.000 2.287 352 L HA 0.595 4.935 4.340 0.000 0.000 0.280 352 L C -2.361 174.252 176.870 -0.428 0.000 1.055 352 L CA -2.132 52.217 54.840 -0.820 0.000 0.863 352 L CB 0.270 41.438 42.059 -1.484 0.000 1.245 352 L HN 0.321 nan 8.230 nan 0.000 0.432 353 P HA 0.082 nan 4.420 nan 0.000 0.255 353 P C 0.870 178.080 177.300 -0.150 0.000 1.151 353 P CA 1.421 64.333 63.100 -0.313 0.000 0.767 353 P CB 0.263 31.352 31.700 -1.019 0.000 0.736 354 G N 2.899 111.698 108.800 -0.003 0.000 2.225 354 G HA2 -0.312 3.648 3.960 0.000 0.000 0.254 354 G HA3 -0.312 3.648 3.960 0.000 0.000 0.254 354 G C 1.081 175.968 174.900 -0.022 0.000 0.988 354 G CA 0.499 45.614 45.100 0.024 0.000 0.625 354 G HN 0.618 nan 8.290 nan 0.000 0.527 355 S N -0.180 115.472 115.700 -0.079 0.000 2.517 355 S HA 0.307 4.777 4.470 0.000 0.000 0.214 355 S C 0.986 175.566 174.600 -0.033 0.000 0.991 355 S CA 1.075 59.227 58.200 -0.080 0.000 0.906 355 S CB 0.239 63.339 63.200 -0.167 0.000 0.789 355 S HN 0.646 nan 8.310 nan 0.000 0.513 356 D N 0.642 121.038 120.400 -0.007 0.000 3.077 356 D HA -0.134 4.506 4.640 0.000 0.000 0.212 356 D C -0.215 176.123 176.300 0.064 0.000 1.125 356 D CA 1.186 55.212 54.000 0.043 0.000 0.970 356 D CB -1.689 39.140 40.800 0.048 0.000 1.110 356 D HN 0.518 nan 8.370 nan 0.000 0.419 357 S N 0.131 115.844 115.700 0.021 0.000 2.457 357 S HA 0.588 5.058 4.470 0.000 0.000 0.289 357 S C 0.149 174.883 174.600 0.224 0.000 1.163 357 S CA 0.444 58.706 58.200 0.103 0.000 1.078 357 S CB 1.164 64.389 63.200 0.042 0.000 0.987 357 S HN 0.319 nan 8.310 nan 0.000 0.482 358 T N 2.145 116.881 114.554 0.303 0.000 2.865 358 T HA 0.670 5.020 4.350 0.000 0.000 0.294 358 T C -1.495 173.358 174.700 0.256 0.000 1.119 358 T CA -0.705 61.563 62.100 0.281 0.000 1.007 358 T CB 1.452 70.387 68.868 0.112 0.000 1.225 358 T HN 0.632 nan 8.240 nan 0.000 0.515 359 Y N 0.451 120.683 120.300 -0.113 0.000 2.390 359 Y HA 0.575 5.125 4.550 0.000 0.000 0.324 359 Y C -2.254 173.544 175.900 -0.171 0.000 1.151 359 Y CA -1.188 56.879 58.100 -0.054 0.000 1.053 359 Y CB 1.351 39.853 38.460 0.071 0.000 1.277 359 Y HN 0.826 nan 8.280 nan 0.000 0.432 360 Y N 2.877 123.067 120.300 -0.183 0.000 2.549 360 Y HA 0.425 4.976 4.550 0.000 0.000 0.339 360 Y C -0.150 175.652 175.900 -0.163 0.000 1.053 360 Y CA -1.147 56.889 58.100 -0.107 0.000 1.105 360 Y CB 1.485 39.864 38.460 -0.136 0.000 1.258 360 Y HN 0.618 nan 8.280 nan 0.000 0.478 361 N N 1.238 120.054 118.700 0.194 0.000 2.816 361 N HA 0.153 4.893 4.740 0.000 0.000 0.236 361 N C 0.352 175.940 175.510 0.130 0.000 1.076 361 N CA -0.129 53.055 53.050 0.223 0.000 0.902 361 N CB 0.479 39.216 38.487 0.416 0.000 1.149 361 N HN 0.579 nan 8.380 nan 0.000 0.506 362 E N 1.444 121.683 120.200 0.065 0.000 2.433 362 E HA -0.353 3.997 4.350 0.000 0.000 0.231 362 E C 1.216 177.828 176.600 0.020 0.000 1.133 362 E CA 1.403 57.814 56.400 0.018 0.000 0.922 362 E CB 0.042 29.747 29.700 0.010 0.000 0.773 362 E HN 0.624 nan 8.360 nan 0.000 0.460 363 K N 0.139 120.573 120.400 0.057 0.000 2.242 363 K HA -0.169 4.152 4.320 0.000 0.000 0.206 363 K C 0.035 176.651 176.600 0.027 0.000 1.045 363 K CA 1.595 57.913 56.287 0.051 0.000 0.930 363 K CB 0.038 32.588 32.500 0.083 0.000 0.726 363 K HN 0.181 nan 8.250 nan 0.000 0.462 364 V N -0.840 119.086 119.914 0.020 0.000 2.791 364 V HA 0.310 4.430 4.120 0.000 0.000 0.258 364 V C -0.287 175.750 176.094 -0.095 0.000 0.875 364 V CA -0.794 61.489 62.300 -0.028 0.000 0.922 364 V CB 1.093 32.925 31.823 0.016 0.000 1.034 364 V HN 0.025 nan 8.190 nan 0.000 0.492 365 K N 3.390 123.695 120.400 -0.158 0.000 2.410 365 K HA 0.447 4.768 4.320 0.000 0.000 0.204 365 K C 1.799 178.154 176.600 -0.408 0.000 1.268 365 K CA 1.548 57.647 56.287 -0.314 0.000 0.896 365 K CB 0.007 32.404 32.500 -0.172 0.000 1.401 365 K HN 0.504 nan 8.250 nan 0.000 0.479 366 G N 1.542 110.194 108.800 -0.247 0.000 2.559 366 G HA2 -0.175 3.785 3.960 0.000 0.000 0.216 366 G HA3 -0.175 3.785 3.960 0.000 0.000 0.216 366 G C 1.053 175.816 174.900 -0.229 0.000 1.126 366 G CA 1.065 46.033 45.100 -0.220 0.000 0.778 366 G HN 0.512 nan 8.290 nan 0.000 0.543 367 K N -0.797 119.460 120.400 -0.238 0.000 2.402 367 K HA 0.389 4.709 4.320 0.000 0.000 0.204 367 K C -0.277 176.153 176.600 -0.284 0.000 1.056 367 K CA -0.196 55.961 56.287 -0.216 0.000 1.069 367 K CB 0.840 33.254 32.500 -0.143 0.000 0.888 367 K HN 0.047 nan 8.250 nan 0.000 0.546 368 V N 1.759 121.428 119.914 -0.408 0.000 2.513 368 V HA 0.366 4.486 4.120 0.000 0.000 0.299 368 V C -0.713 174.962 176.094 -0.699 0.000 1.035 368 V CA -0.500 61.487 62.300 -0.522 0.000 0.889 368 V CB 1.754 33.276 31.823 -0.503 0.000 0.988 368 V HN 0.219 nan 8.190 nan 0.000 0.440 369 T N 5.050 119.257 114.554 -0.578 0.000 3.031 369 T HA 0.573 4.923 4.350 0.000 0.000 0.305 369 T C -0.890 173.643 174.700 -0.278 0.000 0.985 369 T CA -0.233 61.636 62.100 -0.384 0.000 1.008 369 T CB 0.585 69.314 68.868 -0.231 0.000 1.005 369 T HN 0.233 nan 8.240 nan 0.000 0.444 370 F N 2.577 122.620 119.950 0.155 0.000 2.397 370 F HA 0.750 5.277 4.527 0.000 0.000 0.331 370 F C 1.233 177.092 175.800 0.099 0.000 1.090 370 F CA -0.703 57.316 58.000 0.031 0.000 1.065 370 F CB 1.514 40.517 39.000 0.006 0.000 1.184 370 F HN 0.583 nan 8.300 nan 0.000 0.499 371 T N -0.760 114.000 114.554 0.343 0.000 2.821 371 T HA 0.905 5.255 4.350 0.000 0.000 0.306 371 T C -1.261 173.670 174.700 0.385 0.000 1.313 371 T CA -0.948 61.324 62.100 0.287 0.000 1.012 371 T CB 1.729 70.713 68.868 0.193 0.000 1.298 371 T HN 0.983 nan 8.240 nan 0.000 0.502 372 A N 0.631 123.655 122.820 0.341 0.000 2.549 372 A HA 0.732 5.052 4.320 0.000 0.000 0.297 372 A C -1.787 175.998 177.584 0.335 0.000 1.061 372 A CA -0.686 51.580 52.037 0.381 0.000 0.690 372 A CB 1.971 21.162 19.000 0.317 0.000 1.287 372 A HN 0.857 nan 8.150 nan 0.000 0.402 373 D N 1.875 122.476 120.400 0.334 0.000 2.462 373 D HA 0.529 5.169 4.640 0.000 0.000 0.249 373 D C 1.043 177.409 176.300 0.109 0.000 1.117 373 D CA 0.263 54.393 54.000 0.216 0.000 0.900 373 D CB 1.345 42.290 40.800 0.242 0.000 1.039 373 D HN 0.576 nan 8.370 nan 0.000 0.516 374 A N 2.595 125.505 122.820 0.149 0.000 2.024 374 A HA -0.178 4.142 4.320 0.000 0.000 0.220 374 A C 2.036 179.583 177.584 -0.062 0.000 1.164 374 A CA 1.866 53.966 52.037 0.105 0.000 0.643 374 A CB -0.419 18.678 19.000 0.162 0.000 0.806 374 A HN 0.564 nan 8.150 nan 0.000 0.451 375 S N -0.290 115.392 115.700 -0.031 0.000 2.547 375 S HA -0.029 4.441 4.470 0.000 0.000 0.235 375 S C 1.258 175.796 174.600 -0.103 0.000 0.980 375 S CA 1.408 59.575 58.200 -0.054 0.000 0.941 375 S CB -0.437 62.752 63.200 -0.017 0.000 0.763 375 S HN 1.094 nan 8.310 nan 0.000 0.532 376 S N -0.003 115.600 115.700 -0.162 0.000 2.960 376 S HA 0.321 4.791 4.470 0.000 0.000 0.256 376 S C 0.109 174.484 174.600 -0.376 0.000 1.017 376 S CA -0.315 57.769 58.200 -0.193 0.000 1.144 376 S CB -1.091 62.054 63.200 -0.092 0.000 1.109 376 S HN 0.561 nan 8.310 nan 0.000 0.638 377 N N 1.212 119.496 118.700 -0.694 0.000 2.727 377 N HA -0.120 4.620 4.740 0.000 0.000 0.249 377 N C -1.129 173.769 175.510 -1.021 0.000 1.048 377 N CA 1.086 53.226 53.050 -1.518 0.000 0.714 377 N CB -1.100 36.780 38.487 -1.011 0.000 0.959 377 N HN 0.524 nan 8.380 nan 0.000 0.544 378 T N 0.231 114.473 114.554 -0.520 0.000 2.824 378 T HA 0.651 5.001 4.350 0.000 0.000 0.282 378 T C -0.057 174.615 174.700 -0.047 0.000 0.993 378 T CA -0.495 61.460 62.100 -0.241 0.000 0.967 378 T CB 2.113 70.775 68.868 -0.344 0.000 0.960 378 T HN 0.307 nan 8.240 nan 0.000 0.441 379 A N 2.880 125.711 122.820 0.018 0.000 2.340 379 A HA 0.862 5.182 4.320 0.000 0.000 0.331 379 A C -1.561 176.051 177.584 0.047 0.000 1.140 379 A CA -0.680 51.477 52.037 0.200 0.000 0.801 379 A CB 0.743 19.976 19.000 0.389 0.000 1.234 379 A HN 0.815 nan 8.150 nan 0.000 0.469 380 Y N 0.105 120.605 120.300 0.333 0.000 2.499 380 Y HA 0.643 5.193 4.550 0.000 0.000 0.347 380 Y C -0.022 175.820 175.900 -0.097 0.000 0.987 380 Y CA -0.628 57.564 58.100 0.154 0.000 1.044 380 Y CB 2.389 40.900 38.460 0.084 0.000 1.245 380 Y HN 0.685 nan 8.280 nan 0.000 0.461 381 M N 3.553 122.996 119.600 -0.261 0.000 2.134 381 M HA 0.359 4.839 4.480 0.000 0.000 0.310 381 M C -1.580 174.533 176.300 -0.310 0.000 0.966 381 M CA -0.455 54.531 55.300 -0.523 0.000 0.922 381 M CB 1.407 33.242 32.600 -1.274 0.000 1.537 381 M HN 0.773 nan 8.290 nan 0.000 0.424 382 Q N 5.503 125.138 119.800 -0.275 0.000 2.307 382 Q HA 0.562 4.902 4.340 0.000 0.000 0.262 382 Q C -2.011 173.822 176.000 -0.278 0.000 0.961 382 Q CA -0.582 55.084 55.803 -0.228 0.000 0.882 382 Q CB 1.527 30.162 28.738 -0.172 0.000 1.264 382 Q HN 0.813 nan 8.270 nan 0.000 0.446 383 L N 3.024 124.100 121.223 -0.245 0.000 2.313 383 L HA 0.476 4.816 4.340 0.000 0.000 0.283 383 L C -0.048 176.725 176.870 -0.161 0.000 1.013 383 L CA -0.609 54.095 54.840 -0.227 0.000 0.816 383 L CB 1.779 43.690 42.059 -0.247 0.000 1.236 383 L HN 0.662 nan 8.230 nan 0.000 0.419 384 S N 0.334 115.945 115.700 -0.148 0.000 2.664 384 S HA 0.530 5.000 4.470 0.000 0.000 0.304 384 S C 0.237 174.786 174.600 -0.085 0.000 1.099 384 S CA -0.555 57.578 58.200 -0.112 0.000 1.003 384 S CB 1.754 64.883 63.200 -0.119 0.000 1.092 384 S HN 0.608 nan 8.310 nan 0.000 0.525 385 S N 0.324 115.986 115.700 -0.064 0.000 3.550 385 S HA -0.128 4.342 4.470 0.000 0.000 0.372 385 S C 0.257 174.836 174.600 -0.034 0.000 0.966 385 S CA 0.326 58.498 58.200 -0.046 0.000 1.229 385 S CB -2.134 61.036 63.200 -0.050 0.000 0.917 385 S HN 0.673 nan 8.310 nan 0.000 0.496 386 L N 1.314 122.520 121.223 -0.029 0.000 2.506 386 L HA 0.299 4.639 4.340 0.000 0.000 0.281 386 L C 1.196 178.070 176.870 0.007 0.000 1.228 386 L CA 0.623 55.457 54.840 -0.010 0.000 0.850 386 L CB 0.198 42.255 42.059 -0.003 0.000 1.110 386 L HN 0.595 nan 8.230 nan 0.000 0.496 387 T N -2.960 111.606 114.554 0.021 0.000 2.841 387 T HA 0.234 4.584 4.350 0.000 0.000 0.296 387 T C 0.806 175.534 174.700 0.048 0.000 1.166 387 T CA -0.187 61.930 62.100 0.028 0.000 1.007 387 T CB 1.499 70.379 68.868 0.019 0.000 1.253 387 T HN 0.561 nan 8.240 nan 0.000 0.511 388 S N -0.060 115.671 115.700 0.051 0.000 2.440 388 S HA -0.143 4.327 4.470 0.000 0.000 0.238 388 S C 1.365 176.005 174.600 0.067 0.000 1.010 388 S CA 0.932 59.172 58.200 0.068 0.000 0.972 388 S CB -0.700 62.539 63.200 0.064 0.000 0.774 388 S HN 0.706 nan 8.310 nan 0.000 0.501 389 E N 1.570 121.800 120.200 0.051 0.000 2.338 389 E HA -0.071 4.279 4.350 0.000 0.000 0.197 389 E C 0.925 177.556 176.600 0.052 0.000 1.007 389 E CA 0.798 57.221 56.400 0.038 0.000 0.849 389 E CB -0.344 29.368 29.700 0.021 0.000 0.774 389 E HN 0.667 nan 8.360 nan 0.000 0.506 390 D N 0.442 120.893 120.400 0.084 0.000 2.347 390 D HA -0.002 4.638 4.640 0.000 0.000 0.213 390 D C 0.152 176.577 176.300 0.209 0.000 0.985 390 D CA 0.223 54.317 54.000 0.156 0.000 0.879 390 D CB 0.093 40.963 40.800 0.117 0.000 0.919 390 D HN -0.135 nan 8.370 nan 0.000 0.526 391 S N 0.680 116.462 115.700 0.136 0.000 2.509 391 S HA 0.422 4.892 4.470 0.000 0.000 0.287 391 S C 0.306 174.952 174.600 0.077 0.000 1.248 391 S CA -0.145 58.133 58.200 0.131 0.000 1.089 391 S CB 0.578 63.848 63.200 0.116 0.000 0.900 391 S HN 0.364 nan 8.310 nan 0.000 0.496 392 A N 3.448 126.303 122.820 0.058 0.000 2.410 392 A HA 0.586 4.906 4.320 0.000 0.000 0.300 392 A C -1.461 176.020 177.584 -0.170 0.000 1.077 392 A CA -0.725 51.238 52.037 -0.122 0.000 0.610 392 A CB 0.567 19.364 19.000 -0.338 0.000 1.371 392 A HN 0.496 nan 8.150 nan 0.000 0.510 393 V N 0.867 120.617 119.914 -0.273 0.000 2.394 393 V HA 0.536 4.656 4.120 0.000 0.000 0.282 393 V C -1.220 174.609 176.094 -0.443 0.000 1.031 393 V CA -0.109 62.032 62.300 -0.265 0.000 0.881 393 V CB 0.761 32.423 31.823 -0.268 0.000 0.982 393 V HN 0.650 nan 8.190 nan 0.000 0.451 394 Y N 3.994 124.210 120.300 -0.140 0.000 2.377 394 Y HA 0.662 5.212 4.550 0.000 0.000 0.339 394 Y C -0.425 175.429 175.900 -0.076 0.000 1.011 394 Y CA -0.620 57.486 58.100 0.010 0.000 1.093 394 Y CB 1.569 40.129 38.460 0.166 0.000 1.201 394 Y HN 0.520 nan 8.280 nan 0.000 0.455 395 Y N 1.319 121.807 120.300 0.313 0.000 2.509 395 Y HA 0.618 5.168 4.550 0.000 0.000 0.341 395 Y C -0.002 175.849 175.900 -0.082 0.000 1.038 395 Y CA -1.397 56.810 58.100 0.179 0.000 1.089 395 Y CB 1.587 40.230 38.460 0.306 0.000 1.241 395 Y HN 0.735 nan 8.280 nan 0.000 0.468 396 c N 0.491 118.980 118.600 -0.185 0.000 2.529 396 c HA 1.043 5.613 4.570 0.000 0.000 0.329 396 c C -0.333 173.445 174.090 -0.521 0.000 1.194 396 c CA -0.887 54.953 56.329 -0.815 0.000 1.779 396 c CB 0.602 42.371 42.510 -1.234 0.000 2.322 396 c HN 1.062 nan 8.230 nan 0.000 0.500 397 A N 2.039 124.475 122.820 -0.641 0.000 2.574 397 A HA 0.808 5.128 4.320 0.000 0.000 0.297 397 A C -0.766 176.615 177.584 -0.339 0.000 1.062 397 A CA -0.643 51.039 52.037 -0.590 0.000 0.686 397 A CB 1.115 19.394 19.000 -1.202 0.000 1.285 397 A HN 1.079 nan 8.150 nan 0.000 0.403 398 R N 0.840 121.220 120.500 -0.201 0.000 2.490 398 R HA 0.428 4.768 4.340 0.000 0.000 0.280 398 R C 0.549 176.838 176.300 -0.018 0.000 1.077 398 R CA 0.404 56.426 56.100 -0.129 0.000 1.065 398 R CB 0.775 30.918 30.300 -0.261 0.000 1.003 398 R HN 0.958 nan 8.270 nan 0.000 0.470 399 G N 2.732 111.582 108.800 0.084 0.000 2.439 399 G HA2 0.086 4.046 3.960 0.000 0.000 0.298 399 G HA3 0.086 4.046 3.960 0.000 0.000 0.298 399 G C -0.647 174.232 174.900 -0.034 0.000 1.044 399 G CA -0.333 44.814 45.100 0.079 0.000 1.168 399 G HN 0.787 nan 8.290 nan 0.000 0.433 400 D N 1.205 121.404 120.400 -0.335 0.000 2.599 400 D HA 0.332 4.972 4.640 0.000 0.000 0.249 400 D C 1.636 177.304 176.300 -1.053 0.000 1.313 400 D CA 0.801 54.417 54.000 -0.639 0.000 0.815 400 D CB 0.739 41.029 40.800 -0.851 0.000 1.077 400 D HN 0.616 nan 8.370 nan 0.000 0.492 401 G N 1.072 109.465 108.800 -0.678 0.000 5.155 401 G HA2 -0.338 3.622 3.960 0.000 0.000 0.239 401 G HA3 -0.338 3.622 3.960 0.000 0.000 0.239 401 G C 0.343 174.846 174.900 -0.661 0.000 1.409 401 G CA 0.337 45.094 45.100 -0.571 0.000 0.927 401 G HN 0.387 nan 8.290 nan 0.000 0.710 402 F N -0.151 119.565 119.950 -0.391 0.000 2.362 402 F HA 0.777 5.304 4.527 0.000 0.000 0.311 402 F C 0.107 175.592 175.800 -0.525 0.000 1.161 402 F CA -1.708 56.041 58.000 -0.418 0.000 1.085 402 F CB 0.499 39.380 39.000 -0.199 0.000 1.311 402 F HN 0.163 nan 8.300 nan 0.000 0.524 403 Y N 1.002 121.429 120.300 0.212 0.000 2.478 403 Y HA 0.417 4.967 4.550 0.000 0.000 0.329 403 Y C 0.631 176.642 175.900 0.185 0.000 0.967 403 Y CA -0.705 57.368 58.100 -0.045 0.000 1.255 403 Y CB 1.632 39.831 38.460 -0.436 0.000 1.103 403 Y HN 0.640 nan 8.280 nan 0.000 0.497 404 V N 4.193 124.207 119.914 0.167 0.000 2.685 404 V HA 0.067 4.187 4.120 0.000 0.000 0.244 404 V C -0.230 175.841 176.094 -0.039 0.000 1.054 404 V CA 0.808 63.099 62.300 -0.015 0.000 1.076 404 V CB 0.072 31.703 31.823 -0.320 0.000 0.725 404 V HN 0.626 nan 8.190 nan 0.000 0.467 405 Y N -0.485 119.887 120.300 0.120 0.000 2.369 405 Y HA 0.475 5.025 4.550 0.000 0.000 0.337 405 Y C -0.695 175.207 175.900 0.003 0.000 0.961 405 Y CA -0.975 57.171 58.100 0.076 0.000 1.186 405 Y CB 0.696 39.119 38.460 -0.062 0.000 1.139 405 Y HN 0.228 nan 8.280 nan 0.000 0.494 406 W N 1.407 122.775 121.300 0.112 0.000 2.627 406 W HA 0.656 5.316 4.660 0.000 0.000 0.339 406 W C 0.430 176.983 176.519 0.056 0.000 1.058 406 W CA -1.014 56.344 57.345 0.022 0.000 1.223 406 W CB 1.358 30.780 29.460 -0.064 0.000 1.389 406 W HN 0.590 nan 8.180 nan 0.000 0.541 407 G N 1.182 110.152 108.800 0.284 0.000 2.616 407 G HA2 0.194 4.154 3.960 0.000 0.000 0.268 407 G HA3 0.194 4.154 3.960 0.000 0.000 0.268 407 G C 0.647 175.741 174.900 0.323 0.000 1.213 407 G CA -0.419 44.807 45.100 0.210 0.000 0.926 407 G HN 0.547 nan 8.290 nan 0.000 0.523 408 Q N -0.115 119.817 119.800 0.220 0.000 2.472 408 Q HA 0.214 4.554 4.340 0.000 0.000 0.208 408 Q C 0.823 176.952 176.000 0.214 0.000 0.958 408 Q CA 0.958 56.890 55.803 0.215 0.000 0.932 408 Q CB -0.307 28.502 28.738 0.118 0.000 1.007 408 Q HN 1.794 nan 8.270 nan 0.000 0.508 409 G N 1.144 110.033 108.800 0.148 0.000 2.719 409 G HA2 -0.136 3.824 3.960 0.000 0.000 0.686 409 G HA3 -0.136 3.824 3.960 0.000 0.000 0.686 409 G C -0.477 174.370 174.900 -0.088 0.000 1.201 409 G CA -0.249 44.737 45.100 -0.191 0.000 0.768 409 G HN 0.630 nan 8.290 nan 0.000 0.629 410 T N -0.936 113.584 114.554 -0.057 0.000 2.841 410 T HA 0.724 5.074 4.350 0.000 0.000 0.285 410 T C -0.002 174.732 174.700 0.056 0.000 0.991 410 T CA -0.116 62.006 62.100 0.038 0.000 0.966 410 T CB 1.997 70.936 68.868 0.118 0.000 0.962 410 T HN 0.967 nan 8.240 nan 0.000 0.438 411 T N 4.697 119.268 114.554 0.028 0.000 2.743 411 T HA 0.480 4.830 4.350 0.000 0.000 0.293 411 T C -0.287 174.459 174.700 0.077 0.000 0.945 411 T CA -0.597 61.525 62.100 0.037 0.000 1.030 411 T CB 0.565 69.426 68.868 -0.012 0.000 0.912 411 T HN 0.666 nan 8.240 nan 0.000 0.483 412 L N 3.971 125.285 121.223 0.150 0.000 2.295 412 L HA 0.633 4.973 4.340 0.000 0.000 0.285 412 L C -0.299 176.639 176.870 0.114 0.000 1.035 412 L CA 0.090 55.015 54.840 0.142 0.000 0.806 412 L CB 1.548 43.739 42.059 0.220 0.000 1.214 412 L HN 0.516 nan 8.230 nan 0.000 0.426 413 T N 4.871 119.472 114.554 0.079 0.000 2.815 413 T HA 0.515 4.865 4.350 0.000 0.000 0.289 413 T C -0.778 173.995 174.700 0.122 0.000 1.000 413 T CA -0.327 61.826 62.100 0.090 0.000 0.958 413 T CB 1.178 70.056 68.868 0.016 0.000 0.944 413 T HN 0.371 nan 8.240 nan 0.000 0.442 414 V N 3.549 123.546 119.914 0.139 0.000 2.328 414 V HA 0.756 4.876 4.120 0.000 0.000 0.278 414 V C 0.115 176.304 176.094 0.159 0.000 1.021 414 V CA -0.293 62.082 62.300 0.126 0.000 0.838 414 V CB 1.150 33.030 31.823 0.095 0.000 0.999 414 V HN 0.899 nan 8.190 nan 0.000 0.447 415 S N 2.754 118.560 115.700 0.176 0.000 2.565 415 S HA 0.408 4.878 4.470 0.000 0.000 0.269 415 S C 0.690 175.351 174.600 0.102 0.000 1.153 415 S CA 0.152 58.453 58.200 0.169 0.000 0.835 415 S CB 2.185 65.588 63.200 0.340 0.000 1.122 415 S HN 0.859 nan 8.310 nan 0.000 0.462 416 S N 1.483 117.199 115.700 0.026 0.000 2.575 416 S HA 0.479 4.949 4.470 0.000 0.000 0.215 416 S C 0.806 175.381 174.600 -0.042 0.000 0.966 416 S CA 0.225 58.425 58.200 -0.000 0.000 0.911 416 S CB -0.168 63.022 63.200 -0.018 0.000 0.780 416 S HN 1.090 nan 8.310 nan 0.000 0.514 417 A N 1.617 124.362 122.820 -0.124 0.000 2.386 417 A HA 0.637 4.957 4.320 0.000 0.000 0.248 417 A C 0.389 177.931 177.584 -0.069 0.000 1.082 417 A CA -0.303 51.566 52.037 -0.280 0.000 0.789 417 A CB 0.480 18.944 19.000 -0.893 0.000 1.025 417 A HN 0.353 nan 8.150 nan 0.000 0.490 418 S N -0.291 115.387 115.700 -0.036 0.000 2.654 418 S HA 0.507 4.978 4.470 0.000 0.000 0.283 418 S C 0.330 175.075 174.600 0.241 0.000 1.180 418 S CA -0.428 57.834 58.200 0.102 0.000 1.021 418 S CB 0.505 63.739 63.200 0.057 0.000 1.018 418 S HN 0.774 nan 8.310 nan 0.000 0.532 419 T N 3.753 118.464 114.554 0.261 0.000 2.888 419 T HA 0.335 4.685 4.350 0.000 0.000 0.301 419 T C -0.425 174.438 174.700 0.271 0.000 1.001 419 T CA 0.240 62.527 62.100 0.311 0.000 1.147 419 T CB 0.381 69.363 68.868 0.190 0.000 0.931 419 T HN 0.639 nan 8.240 nan 0.000 0.541 420 T N 5.794 120.563 114.554 0.358 0.000 2.921 420 T HA 0.460 4.810 4.350 0.000 0.000 0.297 420 T C -2.723 172.157 174.700 0.300 0.000 1.013 420 T CA -1.312 60.947 62.100 0.266 0.000 0.990 420 T CB 1.940 70.933 68.868 0.209 0.000 1.023 420 T HN 0.225 nan 8.240 nan 0.000 0.447 421 P HA 0.317 nan 4.420 nan 0.000 0.274 421 P C -2.496 174.846 177.300 0.070 0.000 1.231 421 P CA -1.508 61.709 63.100 0.195 0.000 0.790 421 P CB -0.130 31.648 31.700 0.129 0.000 0.951 422 P HA 0.151 nan 4.420 nan 0.000 0.279 422 P C -0.803 176.450 177.300 -0.078 0.000 1.252 422 P CA -0.231 62.856 63.100 -0.022 0.000 0.811 422 P CB 0.791 32.389 31.700 -0.170 0.000 1.035 423 S N 0.335 115.964 115.700 -0.118 0.000 2.442 423 S HA 0.342 4.812 4.470 0.000 0.000 0.297 423 S C -0.101 174.181 174.600 -0.530 0.000 1.131 423 S CA -0.568 57.430 58.200 -0.337 0.000 1.092 423 S CB 0.526 63.526 63.200 -0.332 0.000 0.998 423 S HN 0.175 nan 8.310 nan 0.000 0.478 424 V N 5.174 124.768 119.914 -0.534 0.000 2.347 424 V HA 0.408 4.528 4.120 0.000 0.000 0.280 424 V C -1.103 174.732 176.094 -0.432 0.000 1.021 424 V CA -0.520 61.547 62.300 -0.388 0.000 0.847 424 V CB 0.192 31.885 31.823 -0.217 0.000 0.990 424 V HN 0.823 nan 8.190 nan 0.000 0.444 425 Y N 6.206 126.520 120.300 0.022 0.000 2.393 425 Y HA 0.506 5.056 4.550 0.000 0.000 0.341 425 Y C -2.132 173.794 175.900 0.043 0.000 0.988 425 Y CA -2.816 55.303 58.100 0.032 0.000 1.078 425 Y CB 2.553 41.034 38.460 0.036 0.000 1.203 425 Y HN 0.431 nan 8.280 nan 0.000 0.453 426 P HA 0.184 nan 4.420 nan 0.000 0.279 426 P C -1.041 176.342 177.300 0.138 0.000 1.239 426 P CA -0.114 63.081 63.100 0.158 0.000 0.789 426 P CB 1.510 33.297 31.700 0.145 0.000 0.933 427 L N 2.653 123.945 121.223 0.115 0.000 2.295 427 L HA 0.639 4.979 4.340 0.000 0.000 0.281 427 L C 0.359 177.221 176.870 -0.013 0.000 1.018 427 L CA -0.599 54.279 54.840 0.064 0.000 0.841 427 L CB 1.315 43.419 42.059 0.075 0.000 1.218 427 L HN 0.398 nan 8.230 nan 0.000 0.424 428 A N 5.088 127.908 122.820 -0.001 0.000 2.374 428 A HA 0.924 5.245 4.320 0.000 0.000 0.317 428 A C -2.435 175.161 177.584 0.018 0.000 1.094 428 A CA -1.386 50.628 52.037 -0.039 0.000 0.765 428 A CB 1.029 20.091 19.000 0.103 0.000 1.268 428 A HN 0.466 nan 8.150 nan 0.000 0.438 429 P HA 0.268 nan 4.420 nan 0.000 0.267 429 P C 0.353 177.706 177.300 0.089 0.000 1.200 429 P CA 0.308 63.445 63.100 0.061 0.000 0.772 429 P CB 0.696 32.451 31.700 0.091 0.000 0.855 438 M N 1.065 120.674 119.600 0.014 0.000 2.184 438 M HA 0.417 4.897 4.480 0.000 0.000 0.296 438 M C -0.084 176.224 176.300 0.014 0.000 1.165 438 M CA -0.332 54.975 55.300 0.012 0.000 1.175 438 M CB 0.552 33.149 32.600 -0.005 0.000 1.392 438 M HN 0.593 nan 8.290 nan 0.000 0.457 439 V N 1.077 120.999 119.914 0.013 0.000 2.459 439 V HA 0.442 4.562 4.120 0.000 0.000 0.295 439 V C -0.608 175.435 176.094 -0.085 0.000 1.029 439 V CA -0.204 62.097 62.300 0.003 0.000 0.874 439 V CB 2.029 33.908 31.823 0.093 0.000 0.985 439 V HN 0.870 nan 8.190 nan 0.000 0.438 440 T N 8.369 122.858 114.554 -0.108 0.000 2.771 440 T HA 0.643 4.993 4.350 0.000 0.000 0.281 440 T C -0.351 174.204 174.700 -0.241 0.000 0.982 440 T CA -0.173 61.831 62.100 -0.160 0.000 0.978 440 T CB 0.991 69.811 68.868 -0.081 0.000 0.930 440 T HN 0.557 nan 8.240 nan 0.000 0.447 441 L N 1.608 122.617 121.223 -0.357 0.000 2.235 441 L HA 0.993 5.333 4.340 0.000 0.000 0.260 441 L C 0.663 177.382 176.870 -0.252 0.000 1.025 441 L CA -0.987 53.618 54.840 -0.391 0.000 0.836 441 L CB 2.064 43.753 42.059 -0.618 0.000 1.395 441 L HN 0.826 nan 8.230 nan 0.000 0.443 442 G N -1.077 107.711 108.800 -0.020 0.000 2.488 442 G HA2 0.524 4.484 3.960 0.000 0.000 0.301 442 G HA3 0.524 4.484 3.960 0.000 0.000 0.301 442 G C -2.330 172.838 174.900 0.446 0.000 1.339 442 G CA -0.335 44.935 45.100 0.284 0.000 0.803 442 G HN 0.594 nan 8.290 nan 0.000 0.482 443 c N -0.613 118.230 118.600 0.405 0.000 2.686 443 c HA 0.698 5.268 4.570 0.000 0.000 0.318 443 c C -0.763 173.428 174.090 0.168 0.000 1.160 443 c CA -0.589 55.864 56.329 0.207 0.000 1.396 443 c CB 0.998 43.515 42.510 0.012 0.000 1.924 443 c HN 0.835 nan 8.230 nan 0.000 0.471 444 L N 4.295 125.609 121.223 0.153 0.000 2.287 444 L HA 0.744 5.084 4.340 0.000 0.000 0.287 444 L C -0.698 176.236 176.870 0.106 0.000 1.022 444 L CA 0.153 55.089 54.840 0.161 0.000 0.814 444 L CB 1.226 43.416 42.059 0.220 0.000 1.217 444 L HN 0.500 nan 8.230 nan 0.000 0.420 445 V N 6.183 126.157 119.914 0.100 0.000 2.275 445 V HA 0.444 4.564 4.120 0.000 0.000 0.272 445 V C -0.091 176.119 176.094 0.193 0.000 1.028 445 V CA -0.652 61.682 62.300 0.058 0.000 0.810 445 V CB 0.594 32.416 31.823 -0.001 0.000 1.043 445 V HN 0.835 nan 8.190 nan 0.000 0.453 446 K N 2.209 122.700 120.400 0.151 0.000 2.340 446 K HA 0.824 5.144 4.320 0.000 0.000 0.244 446 K C 0.531 177.228 176.600 0.161 0.000 0.973 446 K CA -0.278 56.118 56.287 0.183 0.000 0.828 446 K CB 2.084 34.688 32.500 0.173 0.000 1.226 446 K HN 0.834 nan 8.250 nan 0.000 0.437 447 G N 1.451 110.305 108.800 0.090 0.000 2.314 447 G HA2 -0.277 3.683 3.960 0.000 0.000 0.292 447 G HA3 -0.277 3.683 3.960 0.000 0.000 0.292 447 G C -0.666 174.295 174.900 0.103 0.000 1.059 447 G CA 0.981 46.114 45.100 0.056 0.000 0.982 447 G HN 0.754 nan 8.290 nan 0.000 0.505 448 Y N -2.278 118.062 120.300 0.068 0.000 2.587 448 Y HA 0.891 5.441 4.550 0.000 0.000 0.337 448 Y C -0.501 175.563 175.900 0.272 0.000 1.065 448 Y CA -3.147 54.963 58.100 0.015 0.000 1.126 448 Y CB 1.532 39.797 38.460 -0.326 0.000 1.279 448 Y HN 0.417 nan 8.280 nan 0.000 0.489 449 F N 2.857 122.967 119.950 0.268 0.000 2.654 449 F HA 0.574 5.101 4.527 0.000 0.000 0.314 449 F C -2.998 173.060 175.800 0.429 0.000 1.116 449 F CA -1.862 56.339 58.000 0.336 0.000 1.017 449 F CB 2.297 41.417 39.000 0.200 0.000 1.285 449 F HN 0.468 nan 8.300 nan 0.000 0.448 450 P HA 0.280 nan 4.420 nan 0.000 0.325 450 P C -1.002 176.217 177.300 -0.136 0.000 1.298 450 P CA -0.252 62.425 63.100 -0.705 0.000 0.771 450 P CB 1.333 32.564 31.700 -0.781 0.000 1.389 451 E N 0.067 120.023 120.200 -0.406 0.000 2.374 451 E HA 0.300 4.650 4.350 0.000 0.000 0.260 451 E C -1.738 174.798 176.600 -0.106 0.000 1.101 451 E CA -1.034 55.209 56.400 -0.263 0.000 0.907 451 E CB 0.034 29.453 29.700 -0.470 0.000 1.014 451 E HN 0.438 nan 8.360 nan 0.000 0.427 452 P HA 0.447 nan 4.420 nan 0.000 0.309 452 P C -0.974 176.308 177.300 -0.031 0.000 1.302 452 P CA -0.623 62.449 63.100 -0.047 0.000 0.835 452 P CB 1.510 33.173 31.700 -0.060 0.000 1.324 453 V N -0.437 119.400 119.914 -0.128 0.000 2.962 453 V HA 0.558 4.678 4.120 0.000 0.000 0.313 453 V C -0.147 175.864 176.094 -0.138 0.000 1.099 453 V CA -0.406 61.760 62.300 -0.222 0.000 0.971 453 V CB 2.227 33.717 31.823 -0.555 0.000 1.028 453 V HN 0.889 nan 8.190 nan 0.000 0.430 454 T N 0.725 115.203 114.554 -0.127 0.000 2.841 454 T HA 0.840 5.190 4.350 0.000 0.000 0.283 454 T C -1.043 173.580 174.700 -0.128 0.000 1.000 454 T CA -0.711 61.330 62.100 -0.099 0.000 0.977 454 T CB 1.673 70.495 68.868 -0.077 0.000 0.979 454 T HN 0.383 nan 8.240 nan 0.000 0.446 455 V N 3.235 123.078 119.914 -0.120 0.000 2.531 455 V HA 0.775 4.895 4.120 0.000 0.000 0.301 455 V C 0.324 176.310 176.094 -0.181 0.000 1.034 455 V CA -0.680 61.506 62.300 -0.189 0.000 0.865 455 V CB 1.702 33.419 31.823 -0.177 0.000 0.995 455 V HN 1.317 nan 8.190 nan 0.000 0.424 456 T N -0.021 114.374 114.554 -0.264 0.000 2.887 456 T HA 0.765 5.115 4.350 0.000 0.000 0.292 456 T C -1.450 173.046 174.700 -0.340 0.000 1.087 456 T CA -0.767 61.235 62.100 -0.163 0.000 1.009 456 T CB 2.028 70.854 68.868 -0.069 0.000 1.203 456 T HN 0.449 nan 8.240 nan 0.000 0.518 457 W N 0.557 121.845 121.300 -0.021 0.000 2.656 457 W HA 0.547 5.207 4.660 0.000 0.000 0.327 457 W C -0.141 176.373 176.519 -0.008 0.000 1.041 457 W CA -0.383 56.952 57.345 -0.017 0.000 1.229 457 W CB 1.057 30.502 29.460 -0.026 0.000 1.397 457 W HN 0.834 nan 8.180 nan 0.000 0.479 458 N N 1.775 120.602 118.700 0.211 0.000 2.716 458 N HA -0.240 4.500 4.740 0.000 0.000 0.250 458 N C 0.141 175.698 175.510 0.079 0.000 1.033 458 N CA 1.619 54.751 53.050 0.136 0.000 0.727 458 N CB -1.580 36.998 38.487 0.152 0.000 0.950 458 N HN 0.491 nan 8.380 nan 0.000 0.541 459 S N -2.631 113.093 115.700 0.040 0.000 3.581 459 S HA -0.123 4.347 4.470 0.000 0.000 0.354 459 S C 1.454 176.069 174.600 0.026 0.000 1.059 459 S CA 1.772 59.981 58.200 0.014 0.000 1.060 459 S CB -1.559 61.647 63.200 0.011 0.000 0.908 459 S HN 1.578 nan 8.310 nan 0.000 0.475 460 G N -0.826 108.003 108.800 0.048 0.000 2.213 460 G HA2 -0.323 3.637 3.960 0.000 0.000 0.236 460 G HA3 -0.323 3.637 3.960 0.000 0.000 0.236 460 G C 0.874 175.806 174.900 0.054 0.000 0.991 460 G CA 0.583 45.711 45.100 0.047 0.000 0.629 460 G HN 0.796 nan 8.290 nan 0.000 0.517 461 S N -0.249 115.488 115.700 0.061 0.000 2.423 461 S HA 0.211 4.681 4.470 0.000 0.000 0.231 461 S C 0.972 175.605 174.600 0.057 0.000 1.014 461 S CA 0.690 58.922 58.200 0.053 0.000 0.965 461 S CB -0.044 63.189 63.200 0.055 0.000 0.785 461 S HN 0.471 nan 8.310 nan 0.000 0.495 462 L N 1.566 122.842 121.223 0.089 0.000 2.294 462 L HA 0.354 4.694 4.340 0.000 0.000 0.283 462 L C 0.705 177.618 176.870 0.071 0.000 1.015 462 L CA -0.341 54.537 54.840 0.063 0.000 0.831 462 L CB 1.661 43.762 42.059 0.070 0.000 1.217 462 L HN 0.176 nan 8.230 nan 0.000 0.420 463 S N -0.658 115.052 115.700 0.017 0.000 2.818 463 S HA 0.080 4.550 4.470 0.000 0.000 0.251 463 S C 0.710 175.282 174.600 -0.046 0.000 1.083 463 S CA 0.037 58.243 58.200 0.010 0.000 0.871 463 S CB 0.359 63.567 63.200 0.012 0.000 0.831 463 S HN 0.533 nan 8.310 nan 0.000 0.470 464 S N 0.983 116.646 115.700 -0.061 0.000 2.592 464 S HA 0.562 5.032 4.470 0.000 0.000 0.271 464 S C 1.250 175.761 174.600 -0.149 0.000 1.326 464 S CA 0.261 58.406 58.200 -0.092 0.000 1.024 464 S CB 0.312 63.472 63.200 -0.066 0.000 0.921 464 S HN 1.802 nan 8.310 nan 0.000 0.527 465 G N 0.176 108.855 108.800 -0.201 0.000 2.179 465 G HA2 -0.191 3.769 3.960 0.000 0.000 0.257 465 G HA3 -0.191 3.769 3.960 0.000 0.000 0.257 465 G C -0.087 174.588 174.900 -0.375 0.000 1.010 465 G CA 0.186 45.124 45.100 -0.269 0.000 0.736 465 G HN 1.104 nan 8.290 nan 0.000 0.513 466 V N 1.247 120.928 119.914 -0.389 0.000 2.547 466 V HA 0.668 4.788 4.120 0.000 0.000 0.299 466 V C -0.186 175.655 176.094 -0.423 0.000 1.040 466 V CA -0.954 61.151 62.300 -0.325 0.000 0.913 466 V CB 1.866 33.630 31.823 -0.098 0.000 0.992 466 V HN 0.362 nan 8.190 nan 0.000 0.449 467 H N 1.876 120.884 119.070 -0.103 0.000 3.078 467 H HA 0.376 4.932 4.556 0.000 0.000 0.319 467 H C -0.640 174.510 175.328 -0.297 0.000 0.995 467 H CA -0.407 55.473 56.048 -0.280 0.000 1.417 467 H CB 1.859 31.386 29.762 -0.391 0.000 1.598 467 H HN 0.533 nan 8.280 nan 0.000 0.515 468 T N 5.060 119.538 114.554 -0.126 0.000 2.770 468 T HA 0.283 4.633 4.350 0.000 0.000 0.297 468 T C 0.343 174.962 174.700 -0.135 0.000 0.997 468 T CA -0.484 61.607 62.100 -0.014 0.000 0.949 468 T CB -0.077 68.827 68.868 0.060 0.000 0.941 468 T HN 0.164 nan 8.240 nan 0.000 0.457 469 F N 4.048 124.069 119.950 0.117 0.000 2.443 469 F HA 0.335 4.862 4.527 0.000 0.000 0.353 469 F C -1.653 174.198 175.800 0.085 0.000 1.101 469 F CA -2.379 55.673 58.000 0.088 0.000 1.226 469 F CB -0.017 39.029 39.000 0.078 0.000 1.140 469 F HN 0.331 nan 8.300 nan 0.000 0.557 470 P HA 0.070 nan 4.420 nan 0.000 0.264 470 P C -0.733 176.686 177.300 0.198 0.000 1.183 470 P CA -0.104 63.096 63.100 0.166 0.000 0.763 470 P CB 0.446 32.226 31.700 0.134 0.000 0.807 471 A N 3.164 126.098 122.820 0.189 0.000 2.445 471 A HA 0.327 4.647 4.320 0.000 0.000 0.242 471 A C -0.168 177.561 177.584 0.242 0.000 1.075 471 A CA 0.026 52.205 52.037 0.236 0.000 0.777 471 A CB 0.083 19.237 19.000 0.256 0.000 1.013 471 A HN 0.389 nan 8.150 nan 0.000 0.493 472 V N 2.945 122.984 119.914 0.209 0.000 2.487 472 V HA 0.286 4.406 4.120 0.000 0.000 0.298 472 V C -0.387 175.731 176.094 0.038 0.000 1.028 472 V CA -0.535 61.843 62.300 0.130 0.000 0.860 472 V CB 1.442 33.305 31.823 0.067 0.000 0.991 472 V HN 0.809 nan 8.190 nan 0.000 0.427 473 L N 5.342 126.522 121.223 -0.072 0.000 2.342 473 L HA 0.400 4.740 4.340 0.000 0.000 0.285 473 L C -0.023 176.721 176.870 -0.211 0.000 1.095 473 L CA 0.804 55.414 54.840 -0.384 0.000 0.843 473 L CB 0.458 42.237 42.059 -0.466 0.000 1.201 473 L HN 0.779 nan 8.230 nan 0.000 0.445 474 Q N 4.150 123.832 119.800 -0.196 0.000 2.325 474 Q HA 0.222 4.562 4.340 0.000 0.000 0.270 474 Q C -0.025 175.898 176.000 -0.129 0.000 1.020 474 Q CA -0.060 55.670 55.803 -0.121 0.000 0.785 474 Q CB 1.520 30.214 28.738 -0.074 0.000 1.259 474 Q HN 0.793 nan 8.270 nan 0.000 0.452 475 S N 4.819 120.452 115.700 -0.111 0.000 3.628 475 S HA -0.157 4.313 4.470 0.000 0.000 0.373 475 S C -0.212 174.300 174.600 -0.146 0.000 0.968 475 S CA 1.232 59.369 58.200 -0.106 0.000 1.215 475 S CB -1.366 61.787 63.200 -0.078 0.000 0.912 475 S HN 0.979 nan 8.310 nan 0.000 0.495 476 D N -1.190 119.095 120.400 -0.191 0.000 3.059 476 D HA -0.208 4.432 4.640 0.000 0.000 0.220 476 D C -0.089 176.031 176.300 -0.301 0.000 1.169 476 D CA 1.639 55.478 54.000 -0.269 0.000 0.902 476 D CB -1.181 39.461 40.800 -0.263 0.000 1.116 476 D HN 0.670 nan 8.370 nan 0.000 0.417 477 L N -0.201 120.873 121.223 -0.248 0.000 2.445 477 L HA 0.413 4.753 4.340 0.000 0.000 0.262 477 L C -0.382 176.311 176.870 -0.294 0.000 0.974 477 L CA -1.003 53.733 54.840 -0.173 0.000 0.822 477 L CB 1.691 43.694 42.059 -0.095 0.000 1.339 477 L HN -0.196 nan 8.230 nan 0.000 0.409 478 Y N 0.516 120.627 120.300 -0.315 0.000 2.310 478 Y HA 0.468 5.018 4.550 0.000 0.000 0.326 478 Y C 0.432 176.006 175.900 -0.543 0.000 1.151 478 Y CA -0.056 57.723 58.100 -0.535 0.000 1.195 478 Y CB 1.864 39.733 38.460 -0.984 0.000 1.210 478 Y HN 0.366 nan 8.280 nan 0.000 0.483 479 T N 4.927 119.453 114.554 -0.046 0.000 2.886 479 T HA 0.600 4.950 4.350 0.000 0.000 0.292 479 T C -1.415 173.401 174.700 0.193 0.000 1.012 479 T CA -0.697 61.457 62.100 0.091 0.000 0.982 479 T CB 1.063 69.969 68.868 0.063 0.000 1.018 479 T HN 0.573 nan 8.240 nan 0.000 0.451 480 L N 2.328 123.714 121.223 0.271 0.000 2.415 480 L HA 0.927 5.267 4.340 0.000 0.000 0.256 480 L C -1.004 175.994 176.870 0.213 0.000 1.010 480 L CA -0.512 54.481 54.840 0.255 0.000 0.826 480 L CB 2.152 44.392 42.059 0.301 0.000 1.405 480 L HN 0.799 nan 8.230 nan 0.000 0.410 481 S N 1.072 116.920 115.700 0.247 0.000 2.618 481 S HA 0.821 5.291 4.470 0.000 0.000 0.277 481 S C -1.031 173.816 174.600 0.413 0.000 1.138 481 S CA -0.600 57.756 58.200 0.260 0.000 0.844 481 S CB 1.786 65.085 63.200 0.165 0.000 1.127 481 S HN 0.802 nan 8.310 nan 0.000 0.474 482 S N 0.620 116.566 115.700 0.410 0.000 2.546 482 S HA 0.754 5.224 4.470 0.000 0.000 0.272 482 S C -0.985 173.937 174.600 0.537 0.000 1.140 482 S CA -0.268 58.223 58.200 0.485 0.000 0.920 482 S CB 1.271 64.725 63.200 0.423 0.000 1.083 482 S HN 1.600 nan 8.310 nan 0.000 0.476 483 S N 2.543 118.481 115.700 0.396 0.000 2.600 483 S HA 0.884 5.354 4.470 0.000 0.000 0.300 483 S C -0.938 173.530 174.600 -0.219 0.000 1.087 483 S CA -0.734 57.544 58.200 0.130 0.000 0.965 483 S CB 1.612 64.928 63.200 0.193 0.000 1.089 483 S HN 1.255 nan 8.310 nan 0.000 0.496 484 V N 1.355 120.918 119.914 -0.585 0.000 2.760 484 V HA 0.730 4.850 4.120 0.000 0.000 0.309 484 V C -1.141 174.673 176.094 -0.467 0.000 1.077 484 V CA -0.116 61.744 62.300 -0.734 0.000 0.910 484 V CB 2.190 33.169 31.823 -1.406 0.000 1.008 484 V HN 1.131 nan 8.190 nan 0.000 0.424 485 T N 6.259 120.624 114.554 -0.315 0.000 2.792 485 T HA 0.697 5.047 4.350 0.000 0.000 0.280 485 T C -0.498 174.102 174.700 -0.167 0.000 0.990 485 T CA -0.255 61.725 62.100 -0.199 0.000 0.960 485 T CB 1.262 70.061 68.868 -0.115 0.000 0.939 485 T HN 1.149 nan 8.240 nan 0.000 0.439 486 V N 1.810 121.648 119.914 -0.126 0.000 3.102 486 V HA 0.809 4.929 4.120 0.000 0.000 0.312 486 V C -3.080 173.007 176.094 -0.011 0.000 1.135 486 V CA -3.374 58.887 62.300 -0.066 0.000 1.022 486 V CB 1.684 33.478 31.823 -0.048 0.000 1.056 486 V HN 0.457 nan 8.190 nan 0.000 0.436 487 P HA 0.224 nan 4.420 nan 0.000 0.270 487 P C 0.745 178.080 177.300 0.058 0.000 1.223 487 P CA 0.226 63.341 63.100 0.025 0.000 0.785 487 P CB 0.571 32.283 31.700 0.020 0.000 0.923 488 S N -0.333 115.401 115.700 0.057 0.000 2.474 488 S HA -0.107 4.363 4.470 0.000 0.000 0.235 488 S C 1.641 176.282 174.600 0.068 0.000 0.997 488 S CA 1.235 59.483 58.200 0.080 0.000 0.949 488 S CB -0.673 62.561 63.200 0.057 0.000 0.766 488 S HN 0.441 nan 8.310 nan 0.000 0.517 489 S N 2.370 118.099 115.700 0.048 0.000 2.387 489 S HA 0.030 4.500 4.470 0.000 0.000 0.226 489 S C -0.670 173.954 174.600 0.041 0.000 1.026 489 S CA 0.722 58.942 58.200 0.032 0.000 0.972 489 S CB -1.243 61.970 63.200 0.022 0.000 0.814 489 S HN 0.435 nan 8.310 nan 0.000 0.477 490 P HA 0.055 nan 4.420 nan 0.000 0.221 490 P C -0.103 177.293 177.300 0.161 0.000 1.155 490 P CA 0.657 63.814 63.100 0.095 0.000 0.812 490 P CB 0.241 31.996 31.700 0.091 0.000 0.801 491 W N -0.267 121.029 121.300 -0.007 0.000 2.883 491 W HA 0.381 5.041 4.660 0.000 0.000 0.335 491 W C -2.400 174.120 176.519 0.001 0.000 1.083 491 W CA -2.151 55.194 57.345 -0.000 0.000 1.233 491 W CB 1.634 31.090 29.460 -0.006 0.000 1.412 491 W HN -0.189 nan 8.180 nan 0.000 0.490 492 P HA -0.009 nan 4.420 nan 0.000 0.245 492 P C 1.193 178.170 177.300 -0.538 0.000 1.212 492 P CA 0.830 63.138 63.100 -1.321 0.000 0.774 492 P CB 0.465 31.368 31.700 -1.328 0.000 0.999 493 S N -0.494 115.049 115.700 -0.262 0.000 2.402 493 S HA -0.124 4.346 4.470 0.000 0.000 0.233 493 S C 0.779 175.328 174.600 -0.086 0.000 1.030 493 S CA 1.270 59.390 58.200 -0.134 0.000 1.003 493 S CB -0.305 62.858 63.200 -0.063 0.000 0.813 493 S HN 0.374 nan 8.310 nan 0.000 0.477 494 E N 0.003 120.175 120.200 -0.047 0.000 2.317 494 E HA 0.315 4.665 4.350 0.000 0.000 0.270 494 E C -1.041 175.631 176.600 0.119 0.000 0.885 494 E CA -0.391 56.029 56.400 0.033 0.000 0.760 494 E CB 1.831 31.572 29.700 0.069 0.000 1.227 494 E HN -0.056 nan 8.360 nan 0.000 0.434 495 T N 1.240 115.874 114.554 0.132 0.000 2.919 495 T HA 0.199 4.549 4.350 0.000 0.000 0.302 495 T C -0.310 174.564 174.700 0.290 0.000 1.031 495 T CA -0.152 62.085 62.100 0.229 0.000 1.127 495 T CB 0.574 69.534 68.868 0.153 0.000 0.952 495 T HN 0.061 nan 8.240 nan 0.000 0.540 496 V N 3.401 123.539 119.914 0.374 0.000 2.540 496 V HA 0.520 4.640 4.120 0.000 0.000 0.302 496 V C -0.023 176.254 176.094 0.304 0.000 1.035 496 V CA -0.639 61.842 62.300 0.301 0.000 0.873 496 V CB 2.291 34.222 31.823 0.180 0.000 0.992 496 V HN 1.006 nan 8.190 nan 0.000 0.428 497 T N 3.371 118.100 114.554 0.291 0.000 2.848 497 T HA 0.382 4.732 4.350 0.000 0.000 0.285 497 T C -0.370 174.342 174.700 0.020 0.000 0.995 497 T CA -0.443 61.754 62.100 0.162 0.000 0.970 497 T CB 1.205 70.122 68.868 0.082 0.000 0.976 497 T HN 0.940 nan 8.240 nan 0.000 0.441 498 c N 2.809 121.223 118.600 -0.310 0.000 2.330 498 c HA 0.690 5.260 4.570 0.000 0.000 0.344 498 c C 0.002 173.805 174.090 -0.479 0.000 1.273 498 c CA -1.211 54.573 56.329 -0.909 0.000 1.879 498 c CB -1.171 40.478 42.510 -1.433 0.000 2.376 498 c HN 0.886 nan 8.230 nan 0.000 0.534 499 N N 2.158 120.600 118.700 -0.431 0.000 2.457 499 N HA 0.550 5.290 4.740 0.000 0.000 0.250 499 N C -0.928 174.428 175.510 -0.256 0.000 0.982 499 N CA -0.432 52.466 53.050 -0.253 0.000 0.941 499 N CB 1.591 39.977 38.487 -0.169 0.000 1.120 499 N HN 0.650 nan 8.380 nan 0.000 0.505 500 V N 1.247 121.034 119.914 -0.211 0.000 2.417 500 V HA 0.801 4.921 4.120 0.000 0.000 0.291 500 V C -0.162 175.846 176.094 -0.143 0.000 1.024 500 V CA -0.821 61.362 62.300 -0.195 0.000 0.861 500 V CB 1.184 32.883 31.823 -0.206 0.000 0.985 500 V HN 0.747 nan 8.190 nan 0.000 0.436 501 A N 3.139 125.881 122.820 -0.130 0.000 2.356 501 A HA 0.713 5.033 4.320 0.000 0.000 0.310 501 A C -0.746 176.802 177.584 -0.060 0.000 1.075 501 A CA -0.510 51.476 52.037 -0.086 0.000 0.746 501 A CB 0.996 19.949 19.000 -0.079 0.000 1.221 501 A HN 1.002 nan 8.150 nan 0.000 0.443 502 H N 5.359 124.332 119.070 -0.162 0.000 2.854 502 H HA 0.274 4.830 4.556 0.000 0.000 0.275 502 H C -2.101 173.166 175.328 -0.102 0.000 1.198 502 H CA -2.001 53.942 56.048 -0.174 0.000 1.489 502 H CB 1.761 31.406 29.762 -0.195 0.000 1.519 502 H HN 0.480 nan 8.280 nan 0.000 0.503 503 P HA -0.163 nan 4.420 nan 0.000 0.218 503 P C 1.340 178.462 177.300 -0.296 0.000 1.148 503 P CA 1.319 64.293 63.100 -0.211 0.000 0.822 503 P CB 0.250 31.871 31.700 -0.133 0.000 0.784 504 A N 0.913 123.429 122.820 -0.507 0.000 1.933 504 A HA -0.135 4.185 4.320 0.000 0.000 0.218 504 A C 2.223 179.624 177.584 -0.305 0.000 1.175 504 A CA 2.256 54.060 52.037 -0.389 0.000 0.628 504 A CB -1.246 17.523 19.000 -0.384 0.000 0.814 504 A HN 0.423 nan 8.150 nan 0.000 0.444 505 S N -2.169 113.280 115.700 -0.419 0.000 2.554 505 S HA 0.285 4.755 4.470 0.000 0.000 0.226 505 S C 0.512 175.069 174.600 -0.072 0.000 0.980 505 S CA 0.703 58.835 58.200 -0.113 0.000 0.939 505 S CB -0.292 62.964 63.200 0.093 0.000 0.832 505 S HN 0.720 nan 8.310 nan 0.000 0.486 506 S N 1.132 116.760 115.700 -0.120 0.000 3.614 506 S HA -0.133 4.337 4.470 0.000 0.000 0.360 506 S C 0.086 174.663 174.600 -0.039 0.000 1.023 506 S CA 1.010 59.167 58.200 -0.071 0.000 1.114 506 S CB -2.306 60.866 63.200 -0.047 0.000 0.907 506 S HN 0.786 nan 8.310 nan 0.000 0.470 507 T N 2.496 117.034 114.554 -0.025 0.000 2.795 507 T HA 0.500 4.850 4.350 0.000 0.000 0.282 507 T C 0.043 174.731 174.700 -0.021 0.000 0.980 507 T CA -0.505 61.596 62.100 0.001 0.000 1.012 507 T CB 1.207 70.106 68.868 0.052 0.000 0.936 507 T HN 0.232 nan 8.240 nan 0.000 0.457 508 K N 2.346 122.726 120.400 -0.033 0.000 2.578 508 K HA 0.624 4.944 4.320 0.000 0.000 0.250 508 K C -1.518 175.050 176.600 -0.053 0.000 0.955 508 K CA -0.780 55.478 56.287 -0.049 0.000 0.825 508 K CB 2.375 34.849 32.500 -0.043 0.000 1.151 508 K HN 0.281 nan 8.250 nan 0.000 0.432 509 V N 2.219 122.088 119.914 -0.075 0.000 2.588 509 V HA 0.261 4.381 4.120 0.000 0.000 0.304 509 V C -0.921 175.117 176.094 -0.094 0.000 1.042 509 V CA -0.873 61.379 62.300 -0.079 0.000 0.877 509 V CB 2.026 33.792 31.823 -0.096 0.000 0.996 509 V HN 0.702 nan 8.190 nan 0.000 0.425 510 D N 3.883 124.241 120.400 -0.070 0.000 2.477 510 D HA 0.240 4.881 4.640 0.000 0.000 0.239 510 D C -0.223 176.048 176.300 -0.049 0.000 1.102 510 D CA -0.475 53.484 54.000 -0.069 0.000 0.901 510 D CB 1.425 42.201 40.800 -0.040 0.000 1.026 510 D HN 0.192 nan 8.370 nan 0.000 0.515 511 K N 2.506 122.861 120.400 -0.074 0.000 2.285 511 K HA 0.150 4.470 4.320 0.000 0.000 0.286 511 K C 0.107 176.717 176.600 0.016 0.000 1.072 511 K CA -0.518 55.750 56.287 -0.031 0.000 0.913 511 K CB 0.886 33.354 32.500 -0.052 0.000 1.067 511 K HN 0.127 nan 8.250 nan 0.000 0.479 512 K N 3.859 124.297 120.400 0.064 0.000 2.174 512 K HA 0.339 4.659 4.320 0.000 0.000 0.275 512 K C 0.343 177.043 176.600 0.167 0.000 1.015 512 K CA -0.763 55.596 56.287 0.121 0.000 0.933 512 K CB 1.062 33.631 32.500 0.115 0.000 1.025 512 K HN 0.335 nan 8.250 nan 0.000 0.463 513 I N 3.384 124.097 120.570 0.239 0.000 2.328 513 I HA 0.184 4.354 4.170 0.000 0.000 0.287 513 I C 0.168 176.583 176.117 0.497 0.000 1.012 513 I CA -0.940 60.524 61.300 0.273 0.000 1.195 513 I CB 0.713 38.788 38.000 0.126 0.000 1.350 513 I HN 0.281 nan 8.210 nan 0.000 0.464 514 V N 4.818 124.979 119.914 0.413 0.000 2.864 514 V HA 0.712 4.832 4.120 0.000 0.000 0.314 514 V C -2.566 173.762 176.094 0.390 0.000 1.073 514 V CA -2.441 60.084 62.300 0.375 0.000 0.956 514 V CB 1.456 33.387 31.823 0.179 0.000 1.023 514 V HN 0.457 nan 8.190 nan 0.000 0.435 515 P HA 0.214 nan 4.420 nan 0.000 0.266 515 P C -0.260 177.128 177.300 0.146 0.000 1.186 515 P CA 0.197 63.385 63.100 0.148 0.000 0.767 515 P CB 0.370 32.013 31.700 -0.094 0.000 0.820 516 R N 0.000 120.591 120.500 0.152 0.000 2.786 516 R HA 0.000 4.340 4.340 0.000 0.000 0.208 516 R CA 0.000 56.163 56.100 0.105 0.000 0.921 516 R CB 0.000 30.362 30.300 0.103 0.000 0.687 516 R HN 0.000 nan 8.270 nan 0.000 0.535