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 1cz7_1_B DATA FIRST_RESID 320 DATA SEQUENCE ELETCKEQLF QSNMERKELH NTVMDLRGNI RVFCRIRPPL ESEENRMCCT DATA SEQUENCE WTYHDESTVE LQSIDAQAKS KMGQQIFSFD QVFHPLSSQS DIFEMVSPLI DATA SEQUENCE QSALDGYNIC IFAYGQTGSG KTYTMDGVPE SVGVIPRTVD LLFDSIRGYR DATA SEQUENCE NLGWEYEIKA TFLEIYNEVL YDLLSNEQKD MEIRMAKNNK NDIYVSNITE DATA SEQUENCE ETVLDPNHLR HLMHTAKMNR ATASTAGNER SSRSHAVTKL ELIGRHAEKQ DATA SEQUENCE EISVGSINLV DLAGSESXXX XXXXXXXXXI NRSLSELTNV ILALLQKQDH DATA SEQUENCE IPYRNSKLTH LLMPSLGGNS KTLMFINVSP FQDCFQESVK SLRFAASVN 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 320 E HA 0.000 nan 4.350 nan 0.000 0.291 320 E C 0.000 176.605 176.600 0.008 0.000 1.382 320 E CA 0.000 56.403 56.400 0.005 0.000 0.976 320 E CB 0.000 29.703 29.700 0.005 0.000 0.812 321 L N 2.813 124.041 121.223 0.009 0.000 2.854 321 L HA 0.265 4.604 4.340 -0.001 0.000 0.249 321 L C 1.715 178.594 176.870 0.015 0.000 1.091 321 L CA -0.177 54.671 54.840 0.014 0.000 0.935 321 L CB 0.227 42.294 42.059 0.014 0.000 1.367 321 L HN 0.418 nan 8.230 nan 0.000 0.524 322 E N 0.442 120.647 120.200 0.008 0.000 2.396 322 E HA -0.146 4.204 4.350 -0.001 0.000 0.200 322 E C 1.305 177.913 176.600 0.013 0.000 1.023 322 E CA 1.311 57.714 56.400 0.006 0.000 0.857 322 E CB 0.085 29.782 29.700 -0.006 0.000 0.775 322 E HN 0.382 nan 8.360 nan 0.000 0.525 323 T N -0.906 113.659 114.554 0.017 0.000 3.023 323 T HA -0.025 4.324 4.350 -0.001 0.000 0.249 323 T C 1.679 176.397 174.700 0.031 0.000 1.050 323 T CA 0.075 62.188 62.100 0.022 0.000 1.088 323 T CB 0.081 68.959 68.868 0.017 0.000 0.946 323 T HN 0.275 nan 8.240 nan 0.000 0.480 324 C N 1.507 120.825 119.300 0.030 0.000 2.668 324 C HA 0.255 4.715 4.460 -0.001 0.000 0.283 324 C C 2.604 177.624 174.990 0.049 0.000 1.317 324 C CA 0.657 59.697 59.018 0.035 0.000 1.696 324 C CB -0.743 27.013 27.740 0.027 0.000 2.138 324 C HN 0.491 nan 8.230 nan 0.000 0.520 325 K N 0.586 121.016 120.400 0.051 0.000 2.160 325 K HA -0.249 4.070 4.320 -0.001 0.000 0.206 325 K C 1.908 178.573 176.600 0.108 0.000 1.047 325 K CA 2.259 58.588 56.287 0.070 0.000 0.930 325 K CB -0.286 32.250 32.500 0.060 0.000 0.720 325 K HN 0.673 nan 8.250 nan 0.000 0.450 326 E N 0.825 121.082 120.200 0.096 0.000 2.160 326 E HA -0.224 4.126 4.350 -0.001 0.000 0.195 326 E C 1.736 178.436 176.600 0.167 0.000 0.991 326 E CA 1.517 57.999 56.400 0.138 0.000 0.810 326 E CB -0.124 29.629 29.700 0.088 0.000 0.742 326 E HN 0.349 nan 8.360 nan 0.000 0.466 327 Q N -0.810 119.054 119.800 0.108 0.000 2.369 327 Q HA -0.048 4.292 4.340 -0.001 0.000 0.206 327 Q C 1.574 177.624 176.000 0.082 0.000 0.963 327 Q CA 0.539 56.393 55.803 0.085 0.000 0.894 327 Q CB 0.053 28.823 28.738 0.053 0.000 0.965 327 Q HN 0.326 nan 8.270 nan 0.000 0.475 328 L N -0.364 120.921 121.223 0.105 0.000 2.068 328 L HA -0.074 4.265 4.340 -0.001 0.000 0.204 328 L C 1.842 178.779 176.870 0.111 0.000 1.076 328 L CA 1.481 56.374 54.840 0.087 0.000 0.753 328 L CB -1.005 41.107 42.059 0.088 0.000 0.910 328 L HN 0.180 nan 8.230 nan 0.000 0.439 329 F N 0.173 120.161 119.950 0.065 0.000 2.171 329 F HA -0.241 4.285 4.527 -0.000 0.000 0.300 329 F C 2.514 178.379 175.800 0.108 0.000 1.090 329 F CA 1.779 59.843 58.000 0.107 0.000 1.293 329 F CB -0.176 38.893 39.000 0.115 0.000 1.013 329 F HN 0.209 nan 8.300 nan 0.000 0.486 330 Q N -0.050 119.795 119.800 0.076 0.000 2.172 330 Q HA -0.101 4.239 4.340 -0.001 0.000 0.200 330 Q C 2.493 178.461 176.000 -0.054 0.000 0.964 330 Q CA 1.699 57.501 55.803 -0.001 0.000 0.855 330 Q CB -0.485 28.314 28.738 0.101 0.000 0.918 330 Q HN 0.423 nan 8.270 nan 0.000 0.444 331 S N 0.051 115.734 115.700 -0.027 0.000 2.345 331 S HA -0.156 4.313 4.470 -0.001 0.000 0.219 331 S C 1.787 176.347 174.600 -0.067 0.000 1.031 331 S CA 1.341 59.521 58.200 -0.033 0.000 0.984 331 S CB -0.565 62.626 63.200 -0.015 0.000 0.874 331 S HN 0.609 nan 8.310 nan 0.000 0.451 332 N N 1.696 120.344 118.700 -0.087 0.000 2.037 332 N HA -0.231 4.509 4.740 -0.001 0.000 0.196 332 N C 1.976 177.407 175.510 -0.132 0.000 1.034 332 N CA 2.515 55.496 53.050 -0.114 0.000 0.861 332 N CB -0.772 37.647 38.487 -0.114 0.000 1.039 332 N HN 0.607 nan 8.380 nan 0.000 0.427 333 M N 0.122 119.592 119.600 -0.216 0.000 2.103 333 M HA -0.292 4.188 4.480 -0.001 0.000 0.255 333 M C 2.130 178.377 176.300 -0.088 0.000 1.074 333 M CA 2.359 57.540 55.300 -0.199 0.000 1.090 333 M CB -0.386 32.042 32.600 -0.285 0.000 1.325 333 M HN 0.487 nan 8.290 nan 0.000 0.403 334 E N -0.263 119.896 120.200 -0.069 0.000 2.150 334 E HA -0.235 4.115 4.350 -0.001 0.000 0.193 334 E C 2.178 178.766 176.600 -0.021 0.000 0.985 334 E CA 0.865 57.246 56.400 -0.032 0.000 0.814 334 E CB -0.187 29.499 29.700 -0.024 0.000 0.752 334 E HN 0.495 nan 8.360 nan 0.000 0.466 335 R N 1.314 121.792 120.500 -0.035 0.000 2.070 335 R HA -0.180 4.160 4.340 -0.001 0.000 0.233 335 R C 2.363 178.664 176.300 0.001 0.000 1.137 335 R CA 1.823 57.907 56.100 -0.027 0.000 0.945 335 R CB -0.315 29.949 30.300 -0.059 0.000 0.845 335 R HN 0.085 nan 8.270 nan 0.000 0.430 336 K N 0.900 121.295 120.400 -0.009 0.000 2.015 336 K HA -0.250 4.070 4.320 -0.001 0.000 0.216 336 K C 2.000 178.638 176.600 0.063 0.000 1.052 336 K CA 2.241 58.547 56.287 0.032 0.000 0.937 336 K CB -0.334 32.176 32.500 0.016 0.000 0.719 336 K HN 0.288 nan 8.250 nan 0.000 0.446 337 E N 0.443 120.667 120.200 0.039 0.000 2.130 337 E HA -0.220 4.130 4.350 -0.001 0.000 0.196 337 E C 2.140 178.752 176.600 0.021 0.000 0.998 337 E CA 1.237 57.661 56.400 0.039 0.000 0.806 337 E CB -0.057 29.658 29.700 0.025 0.000 0.738 337 E HN 0.420 nan 8.360 nan 0.000 0.459 338 L N -0.349 120.886 121.223 0.020 0.000 2.095 338 L HA -0.121 4.219 4.340 -0.001 0.000 0.204 338 L C 2.636 179.509 176.870 0.006 0.000 1.080 338 L CA 1.234 56.079 54.840 0.008 0.000 0.759 338 L CB -0.413 41.652 42.059 0.010 0.000 0.914 338 L HN 0.273 nan 8.230 nan 0.000 0.439 339 H N 0.213 119.244 119.070 -0.065 0.000 2.290 339 H HA -0.241 4.314 4.556 -0.001 0.000 0.298 339 H C 2.050 177.303 175.328 -0.124 0.000 1.087 339 H CA 2.395 58.390 56.048 -0.089 0.000 1.291 339 H CB -0.117 29.590 29.762 -0.093 0.000 1.369 339 H HN 0.214 nan 8.280 nan 0.000 0.492 340 N N -1.151 117.439 118.700 -0.184 0.000 2.149 340 N HA -0.145 4.595 4.740 -0.001 0.000 0.188 340 N C 1.664 177.035 175.510 -0.232 0.000 1.019 340 N CA 1.952 54.809 53.050 -0.322 0.000 0.857 340 N CB -0.222 38.104 38.487 -0.267 0.000 0.997 340 N HN 0.393 nan 8.380 nan 0.000 0.426 341 T N -0.760 113.714 114.554 -0.132 0.000 2.746 341 T HA -0.081 4.269 4.350 -0.001 0.000 0.267 341 T C 1.895 176.522 174.700 -0.121 0.000 1.039 341 T CA 1.191 63.233 62.100 -0.096 0.000 1.142 341 T CB -0.291 68.545 68.868 -0.053 0.000 0.866 341 T HN 0.031 nan 8.240 nan 0.000 0.444 342 V N 1.692 121.516 119.914 -0.150 0.000 2.307 342 V HA -0.156 3.964 4.120 -0.001 0.000 0.245 342 V C 2.625 178.607 176.094 -0.187 0.000 1.045 342 V CA 1.287 63.500 62.300 -0.145 0.000 1.024 342 V CB -0.566 31.174 31.823 -0.138 0.000 0.651 342 V HN 0.420 nan 8.190 nan 0.000 0.449 343 M N -0.378 119.039 119.600 -0.304 0.000 2.082 343 M HA -0.220 4.260 4.480 -0.001 0.000 0.258 343 M C 2.125 178.311 176.300 -0.190 0.000 1.069 343 M CA 1.852 56.974 55.300 -0.297 0.000 1.102 343 M CB -1.346 30.994 32.600 -0.433 0.000 1.336 343 M HN 0.443 nan 8.290 nan 0.000 0.404 344 D N 0.403 120.700 120.400 -0.172 0.000 2.087 344 D HA -0.134 4.506 4.640 -0.001 0.000 0.192 344 D C 2.207 178.456 176.300 -0.086 0.000 0.993 344 D CA 1.251 55.183 54.000 -0.112 0.000 0.828 344 D CB 0.024 40.770 40.800 -0.090 0.000 0.968 344 D HN 0.312 nan 8.370 nan 0.000 0.448 345 L N 0.485 121.659 121.223 -0.081 0.000 2.046 345 L HA -0.154 4.186 4.340 -0.001 0.000 0.208 345 L C 2.846 179.679 176.870 -0.062 0.000 1.077 345 L CA 0.792 55.594 54.840 -0.062 0.000 0.747 345 L CB -0.457 41.569 42.059 -0.054 0.000 0.896 345 L HN -0.008 nan 8.230 nan 0.000 0.432 346 R N -0.161 120.296 120.500 -0.072 0.000 2.088 346 R HA -0.103 4.236 4.340 -0.001 0.000 0.232 346 R C 1.639 177.901 176.300 -0.063 0.000 1.136 346 R CA 1.857 57.922 56.100 -0.058 0.000 0.926 346 R CB -0.570 29.693 30.300 -0.062 0.000 0.837 346 R HN 0.520 nan 8.270 nan 0.000 0.429 347 G N -3.041 105.712 108.800 -0.079 0.000 3.645 347 G HA2 -0.017 3.943 3.960 -0.001 0.000 0.122 347 G HA3 -0.017 3.943 3.960 -0.001 0.000 0.122 347 G C 0.192 175.042 174.900 -0.084 0.000 1.252 347 G CA 0.513 45.562 45.100 -0.084 0.000 1.225 347 G HN 0.246 nan 8.290 nan 0.000 0.541 348 N N -1.449 117.199 118.700 -0.087 0.000 2.937 348 N HA -0.134 4.606 4.740 -0.001 0.000 0.164 348 N C -0.248 175.226 175.510 -0.059 0.000 1.540 348 N CA 1.297 54.303 53.050 -0.073 0.000 2.026 348 N CB -0.883 37.571 38.487 -0.056 0.000 1.162 348 N HN 0.381 nan 8.380 nan 0.000 0.781 349 I N 1.539 122.062 120.570 -0.079 0.000 2.583 349 I HA 0.315 4.485 4.170 -0.001 0.000 0.276 349 I C -0.699 175.319 176.117 -0.164 0.000 1.089 349 I CA -0.411 60.836 61.300 -0.089 0.000 1.103 349 I CB 1.280 39.240 38.000 -0.066 0.000 1.209 349 I HN -0.016 nan 8.210 nan 0.000 0.484 350 R N 3.435 123.795 120.500 -0.233 0.000 2.460 350 R HA 0.697 5.037 4.340 -0.001 0.000 0.303 350 R C -0.862 175.062 176.300 -0.626 0.000 0.968 350 R CA -0.590 55.246 56.100 -0.440 0.000 0.889 350 R CB 2.577 32.575 30.300 -0.504 0.000 1.123 350 R HN 0.189 nan 8.270 nan 0.000 0.455 351 V N 4.720 124.261 119.914 -0.622 0.000 2.417 351 V HA 0.472 4.592 4.120 -0.001 0.000 0.291 351 V C -0.660 175.153 176.094 -0.468 0.000 1.024 351 V CA -0.371 61.666 62.300 -0.437 0.000 0.861 351 V CB 0.873 32.573 31.823 -0.205 0.000 0.985 351 V HN 0.563 nan 8.190 nan 0.000 0.436 352 F N 2.998 122.981 119.950 0.055 0.000 2.585 352 F HA 0.736 5.263 4.527 -0.001 0.000 0.350 352 F C 0.220 176.029 175.800 0.014 0.000 1.074 352 F CA -0.602 57.468 58.000 0.116 0.000 1.032 352 F CB 1.635 40.712 39.000 0.127 0.000 1.330 352 F HN 0.509 nan 8.300 nan 0.000 0.495 353 C N 1.796 121.141 119.300 0.075 0.000 2.551 353 C HA 0.669 5.129 4.460 -0.001 0.000 0.332 353 C C -1.034 173.932 174.990 -0.040 0.000 1.139 353 C CA -0.611 58.186 59.018 -0.369 0.000 1.328 353 C CB 0.983 27.764 27.740 -1.599 0.000 1.903 353 C HN 0.909 nan 8.230 nan 0.000 0.459 354 R N 5.473 125.949 120.500 -0.040 0.000 2.513 354 R HA 0.772 5.112 4.340 -0.001 0.000 0.301 354 R C -1.487 174.726 176.300 -0.146 0.000 0.968 354 R CA -0.554 55.508 56.100 -0.063 0.000 0.872 354 R CB 1.081 31.311 30.300 -0.118 0.000 1.177 354 R HN 0.829 nan 8.270 nan 0.000 0.444 355 I N 5.184 125.635 120.570 -0.199 0.000 2.378 355 I HA 0.395 4.564 4.170 -0.001 0.000 0.291 355 I C -0.056 175.941 176.117 -0.199 0.000 0.992 355 I CA -1.060 60.070 61.300 -0.284 0.000 1.154 355 I CB 1.846 39.543 38.000 -0.504 0.000 1.315 355 I HN 0.570 nan 8.210 nan 0.000 0.448 356 R N 6.973 127.364 120.500 -0.182 0.000 2.428 356 R HA 0.599 4.938 4.340 -0.001 0.000 0.294 356 R C -2.774 173.429 176.300 -0.161 0.000 1.000 356 R CA -1.801 54.211 56.100 -0.148 0.000 0.960 356 R CB 0.443 30.663 30.300 -0.133 0.000 1.076 356 R HN 0.228 nan 8.270 nan 0.000 0.475 357 P HA 0.209 nan 4.420 nan 0.000 0.274 357 P C -2.480 174.787 177.300 -0.056 0.000 1.231 357 P CA -1.685 61.372 63.100 -0.071 0.000 0.790 357 P CB 0.306 31.988 31.700 -0.029 0.000 0.951 358 P HA 0.203 nan 4.420 nan 0.000 0.272 358 P C -0.224 177.165 177.300 0.149 0.000 1.223 358 P CA 0.191 63.408 63.100 0.196 0.000 0.784 358 P CB 0.384 32.300 31.700 0.360 0.000 0.923 359 L N 1.609 122.939 121.223 0.178 0.000 2.387 359 L HA 0.260 4.599 4.340 -0.001 0.000 0.266 359 L C 1.610 178.523 176.870 0.071 0.000 1.059 359 L CA -0.545 54.346 54.840 0.084 0.000 0.801 359 L CB 0.512 42.607 42.059 0.060 0.000 1.223 359 L HN 0.299 nan 8.230 nan 0.000 0.456 360 E N 0.037 120.260 120.200 0.039 0.000 2.273 360 E HA -0.155 4.194 4.350 -0.001 0.000 0.198 360 E C 1.297 177.910 176.600 0.022 0.000 1.002 360 E CA 1.372 57.789 56.400 0.028 0.000 0.828 360 E CB -0.047 29.663 29.700 0.017 0.000 0.747 360 E HN 0.595 nan 8.360 nan 0.000 0.491 361 S N -0.405 115.308 115.700 0.021 0.000 2.622 361 S HA 0.207 4.676 4.470 -0.001 0.000 0.236 361 S C 0.402 174.993 174.600 -0.014 0.000 0.956 361 S CA -0.270 57.932 58.200 0.003 0.000 0.971 361 S CB 0.024 63.226 63.200 0.003 0.000 0.782 361 S HN 0.196 nan 8.310 nan 0.000 0.468 362 E N 0.214 120.413 120.200 -0.001 0.000 2.835 362 E HA 0.104 4.454 4.350 -0.001 0.000 0.183 362 E C 0.529 177.116 176.600 -0.021 0.000 0.934 362 E CA -0.150 56.208 56.400 -0.070 0.000 1.324 362 E CB 0.181 29.858 29.700 -0.038 0.000 1.038 362 E HN 0.361 nan 8.360 nan 0.000 0.481 363 E N 1.208 121.420 120.200 0.020 0.000 2.209 363 E HA -0.126 4.223 4.350 -0.001 0.000 0.196 363 E C 0.500 177.112 176.600 0.020 0.000 0.993 363 E CA 0.905 57.330 56.400 0.042 0.000 0.819 363 E CB -0.128 29.591 29.700 0.033 0.000 0.745 363 E HN 0.324 nan 8.360 nan 0.000 0.477 364 N N 0.873 119.559 118.700 -0.022 0.000 2.451 364 N HA 0.100 4.839 4.740 -0.001 0.000 0.264 364 N C -0.149 175.316 175.510 -0.075 0.000 1.167 364 N CA -0.250 52.781 53.050 -0.032 0.000 0.898 364 N CB 0.522 38.990 38.487 -0.031 0.000 1.176 364 N HN -0.123 nan 8.380 nan 0.000 0.507 365 R N 0.967 121.397 120.500 -0.116 0.000 2.604 365 R HA 0.358 4.698 4.340 -0.001 0.000 0.287 365 R C -0.446 175.814 176.300 -0.067 0.000 0.970 365 R CA -0.466 55.487 56.100 -0.244 0.000 0.946 365 R CB 0.666 30.527 30.300 -0.731 0.000 1.127 365 R HN -0.055 nan 8.270 nan 0.000 0.473 366 M N 3.298 122.881 119.600 -0.028 0.000 2.146 366 M HA 0.198 4.678 4.480 -0.001 0.000 0.352 366 M C -0.314 176.134 176.300 0.246 0.000 1.343 366 M CA -0.239 55.110 55.300 0.081 0.000 1.115 366 M CB 0.288 32.907 32.600 0.032 0.000 1.657 366 M HN 0.654 nan 8.290 nan 0.000 0.471 367 C N 2.185 121.632 119.300 0.245 0.000 2.517 367 C HA 0.645 5.105 4.460 -0.001 0.000 0.357 367 C C 0.898 175.913 174.990 0.042 0.000 1.485 367 C CA -0.578 58.593 59.018 0.256 0.000 2.148 367 C CB 1.494 29.359 27.740 0.210 0.000 2.019 367 C HN 0.907 nan 8.230 nan 0.000 0.576 368 C N 0.046 119.252 119.300 -0.157 0.000 2.803 368 C HA 0.636 5.096 4.460 -0.001 0.000 0.389 368 C C 0.151 174.807 174.990 -0.556 0.000 1.433 368 C CA -0.358 58.422 59.018 -0.396 0.000 1.714 368 C CB 1.296 28.674 27.740 -0.603 0.000 2.106 368 C HN 0.846 nan 8.230 nan 0.000 0.480 369 T N 1.090 115.341 114.554 -0.505 0.000 2.891 369 T HA 0.193 4.543 4.350 -0.001 0.000 0.315 369 T C -0.797 173.675 174.700 -0.380 0.000 1.054 369 T CA 0.159 62.052 62.100 -0.346 0.000 0.958 369 T CB -0.294 68.462 68.868 -0.186 0.000 1.008 369 T HN 0.588 nan 8.240 nan 0.000 0.521 370 W N 3.114 124.353 121.300 -0.101 0.000 2.497 370 W HA 0.282 4.942 4.660 -0.000 0.000 0.354 370 W C 0.252 176.443 176.519 -0.546 0.000 1.111 370 W CA -0.960 56.254 57.345 -0.219 0.000 1.510 370 W CB 0.030 29.373 29.460 -0.195 0.000 1.466 370 W HN 0.378 nan 8.180 nan 0.000 0.409 371 T N 2.940 117.403 114.554 -0.151 0.000 2.743 371 T HA 0.190 4.539 4.350 -0.001 0.000 0.293 371 T C -0.567 173.934 174.700 -0.332 0.000 0.945 371 T CA -0.290 61.601 62.100 -0.347 0.000 1.030 371 T CB 0.355 69.020 68.868 -0.338 0.000 0.912 371 T HN 0.186 nan 8.240 nan 0.000 0.483 372 Y N 3.208 123.427 120.300 -0.136 0.000 2.880 372 Y HA 0.171 4.721 4.550 -0.001 0.000 0.329 372 Y C 0.895 176.755 175.900 -0.066 0.000 1.156 372 Y CA -1.253 56.808 58.100 -0.064 0.000 1.348 372 Y CB 0.050 38.520 38.460 0.017 0.000 1.280 372 Y HN 0.621 nan 8.280 nan 0.000 0.516 373 H N 2.884 122.102 119.070 0.246 0.000 3.157 373 H HA 0.076 4.632 4.556 -0.001 0.000 0.260 373 H C 0.054 175.470 175.328 0.147 0.000 1.232 373 H CA -0.054 56.087 56.048 0.155 0.000 1.488 373 H CB -0.174 29.658 29.762 0.117 0.000 1.548 373 H HN 0.766 nan 8.280 nan 0.000 0.487 374 D N 1.864 122.392 120.400 0.213 0.000 10.770 374 D HA -0.188 4.451 4.640 -0.001 0.000 0.340 374 D C 0.982 177.357 176.300 0.125 0.000 3.132 374 D CA 0.720 54.807 54.000 0.146 0.000 2.696 374 D CB 0.150 41.028 40.800 0.131 0.000 1.209 374 D HN 0.729 nan 8.370 nan 0.000 0.941 375 E N 1.132 121.374 120.200 0.070 0.000 2.533 375 E HA -0.112 4.238 4.350 -0.001 0.000 0.203 375 E C 0.716 177.322 176.600 0.011 0.000 1.101 375 E CA 1.011 57.422 56.400 0.018 0.000 0.894 375 E CB -0.284 29.409 29.700 -0.011 0.000 0.843 375 E HN 0.472 nan 8.360 nan 0.000 0.552 376 S N -1.093 114.655 115.700 0.080 0.000 2.993 376 S HA 0.168 4.637 4.470 -0.001 0.000 0.257 376 S C -0.165 174.567 174.600 0.221 0.000 0.997 376 S CA -0.535 57.741 58.200 0.126 0.000 1.191 376 S CB 0.895 64.157 63.200 0.102 0.000 1.143 376 S HN 0.081 nan 8.310 nan 0.000 0.655 377 T N 1.366 116.060 114.554 0.233 0.000 2.916 377 T HA 0.735 5.085 4.350 -0.001 0.000 0.305 377 T C -1.706 173.212 174.700 0.364 0.000 1.119 377 T CA -0.577 61.710 62.100 0.312 0.000 1.008 377 T CB 1.903 70.926 68.868 0.259 0.000 1.129 377 T HN 0.517 nan 8.240 nan 0.000 0.480 378 V N 1.663 121.849 119.914 0.453 0.000 2.969 378 V HA 0.693 4.813 4.120 -0.001 0.000 0.304 378 V C -1.774 174.609 176.094 0.482 0.000 1.192 378 V CA -0.615 61.972 62.300 0.478 0.000 0.962 378 V CB 2.100 34.261 31.823 0.564 0.000 1.045 378 V HN 0.976 nan 8.190 nan 0.000 0.428 379 E N 5.442 125.839 120.200 0.329 0.000 2.199 379 E HA 0.608 4.958 4.350 -0.001 0.000 0.265 379 E C -1.146 175.633 176.600 0.298 0.000 0.882 379 E CA -0.776 55.811 56.400 0.312 0.000 0.759 379 E CB 1.869 31.759 29.700 0.316 0.000 1.148 379 E HN 0.855 nan 8.360 nan 0.000 0.412 380 L N 1.678 123.104 121.223 0.338 0.000 2.352 380 L HA 0.637 4.976 4.340 -0.001 0.000 0.269 380 L C -0.992 175.932 176.870 0.090 0.000 1.034 380 L CA -0.630 54.264 54.840 0.089 0.000 0.806 380 L CB 1.502 43.604 42.059 0.072 0.000 1.244 380 L HN 0.556 nan 8.230 nan 0.000 0.447 381 Q N 1.413 121.188 119.800 -0.041 0.000 2.320 381 Q HA 0.249 4.588 4.340 -0.001 0.000 0.272 381 Q C -1.262 174.643 176.000 -0.160 0.000 1.023 381 Q CA -0.560 55.250 55.803 0.011 0.000 0.855 381 Q CB 2.212 30.923 28.738 -0.045 0.000 1.367 381 Q HN 0.813 nan 8.270 nan 0.000 0.406 382 S N 2.483 117.945 115.700 -0.397 0.000 2.481 382 S HA 0.134 4.604 4.470 -0.001 0.000 0.282 382 S C 1.003 175.402 174.600 -0.335 0.000 1.243 382 S CA -0.191 57.594 58.200 -0.692 0.000 1.078 382 S CB 0.108 62.666 63.200 -1.070 0.000 0.916 382 S HN 0.683 nan 8.310 nan 0.000 0.495 383 I N 3.025 123.446 120.570 -0.249 0.000 3.102 383 I HA -0.104 4.065 4.170 -0.001 0.000 0.278 383 I C 0.843 176.877 176.117 -0.139 0.000 1.316 383 I CA 0.593 61.800 61.300 -0.155 0.000 1.425 383 I CB -0.222 37.714 38.000 -0.107 0.000 1.073 383 I HN 0.596 nan 8.210 nan 0.000 0.503 384 D N 1.176 121.466 120.400 -0.183 0.000 2.416 384 D HA 0.163 4.803 4.640 -0.001 0.000 0.240 384 D C 1.298 177.525 176.300 -0.121 0.000 1.250 384 D CA 0.155 54.070 54.000 -0.142 0.000 0.967 384 D CB 0.985 41.684 40.800 -0.168 0.000 1.059 384 D HN 0.210 nan 8.370 nan 0.000 0.512 385 A N 3.673 126.440 122.820 -0.087 0.000 2.042 385 A HA -0.285 4.034 4.320 -0.001 0.000 0.222 385 A C 1.934 179.482 177.584 -0.060 0.000 1.167 385 A CA 1.811 53.808 52.037 -0.067 0.000 0.649 385 A CB -0.393 18.578 19.000 -0.049 0.000 0.809 385 A HN 0.572 nan 8.150 nan 0.000 0.457 386 Q N -0.296 119.468 119.800 -0.061 0.000 2.049 386 Q HA 0.084 4.424 4.340 -0.001 0.000 0.198 386 Q C 2.050 178.018 176.000 -0.053 0.000 0.971 386 Q CA 2.201 57.975 55.803 -0.049 0.000 0.833 386 Q CB -0.597 28.114 28.738 -0.044 0.000 0.896 386 Q HN 0.508 nan 8.270 nan 0.000 0.434 387 A N 0.553 123.325 122.820 -0.081 0.000 1.874 387 A HA -0.088 4.232 4.320 -0.001 0.000 0.214 387 A C 2.057 179.595 177.584 -0.078 0.000 1.189 387 A CA 1.469 53.455 52.037 -0.085 0.000 0.615 387 A CB -0.597 18.317 19.000 -0.144 0.000 0.830 387 A HN 0.391 nan 8.150 nan 0.000 0.443 388 K N 0.705 121.037 120.400 -0.113 0.000 2.280 388 K HA -0.115 4.205 4.320 -0.001 0.000 0.202 388 K C 1.770 178.351 176.600 -0.033 0.000 1.047 388 K CA 1.553 57.794 56.287 -0.077 0.000 0.942 388 K CB -0.127 32.311 32.500 -0.103 0.000 0.739 388 K HN 0.600 nan 8.250 nan 0.000 0.457 389 S N -0.144 115.536 115.700 -0.034 0.000 2.562 389 S HA 0.080 4.550 4.470 -0.001 0.000 0.221 389 S C 0.235 174.829 174.600 -0.009 0.000 0.975 389 S CA 0.055 58.243 58.200 -0.020 0.000 0.918 389 S CB 0.235 63.422 63.200 -0.023 0.000 0.772 389 S HN 0.051 nan 8.310 nan 0.000 0.531 390 K N 1.574 121.970 120.400 -0.007 0.000 2.606 390 K HA 0.463 4.783 4.320 -0.001 0.000 0.196 390 K C 0.025 176.640 176.600 0.025 0.000 1.048 390 K CA -0.013 56.278 56.287 0.006 0.000 1.017 390 K CB 0.446 32.947 32.500 0.003 0.000 1.413 390 K HN 0.680 nan 8.250 nan 0.000 0.568 391 M N -3.532 116.086 119.600 0.031 0.000 1.896 391 M HA 0.130 4.610 4.480 -0.001 0.000 0.408 391 M C 0.893 177.218 176.300 0.041 0.000 0.895 391 M CA 0.504 55.837 55.300 0.056 0.000 1.171 391 M CB 0.564 33.223 32.600 0.098 0.000 2.403 391 M HN 0.305 nan 8.290 nan 0.000 0.882 392 G N 1.036 109.850 108.800 0.023 0.000 2.812 392 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.219 392 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.219 392 G C 0.094 174.997 174.900 0.005 0.000 1.275 392 G CA 0.789 45.894 45.100 0.009 0.000 0.769 392 G HN 0.631 nan 8.290 nan 0.000 0.527 393 Q N -2.414 117.394 119.800 0.013 0.000 3.041 393 Q HA 0.575 4.915 4.340 -0.001 0.000 0.331 393 Q C -1.656 174.353 176.000 0.014 0.000 0.822 393 Q CA -0.356 55.451 55.803 0.007 0.000 0.881 393 Q CB 0.139 28.861 28.738 -0.028 0.000 1.442 393 Q HN 0.389 nan 8.270 nan 0.000 0.483 394 Q N 0.760 120.552 119.800 -0.013 0.000 3.853 394 Q HA 0.457 4.797 4.340 -0.001 0.000 0.220 394 Q C -1.216 174.665 176.000 -0.199 0.000 0.826 394 Q CA 0.062 55.831 55.803 -0.058 0.000 0.821 394 Q CB 1.115 29.965 28.738 0.185 0.000 1.546 394 Q HN 0.644 nan 8.270 nan 0.000 0.410 395 I N 1.145 121.415 120.570 -0.500 0.000 2.436 395 I HA 0.621 4.790 4.170 -0.001 0.000 0.289 395 I C -1.564 174.163 176.117 -0.650 0.000 1.010 395 I CA -0.889 60.197 61.300 -0.357 0.000 1.098 395 I CB 0.889 38.846 38.000 -0.070 0.000 1.266 395 I HN 0.084 nan 8.210 nan 0.000 0.434 396 F N 4.782 124.836 119.950 0.174 0.000 2.578 396 F HA 0.510 5.037 4.527 -0.001 0.000 0.311 396 F C -0.117 175.709 175.800 0.042 0.000 1.094 396 F CA -0.763 57.253 58.000 0.026 0.000 0.923 396 F CB 2.087 41.073 39.000 -0.024 0.000 1.230 396 F HN 0.339 nan 8.300 nan 0.000 0.450 397 S N 1.293 116.989 115.700 -0.007 0.000 2.503 397 S HA 0.893 5.362 4.470 -0.001 0.000 0.301 397 S C -1.234 173.204 174.600 -0.270 0.000 1.087 397 S CA -0.514 57.711 58.200 0.042 0.000 1.042 397 S CB 1.553 64.782 63.200 0.048 0.000 1.043 397 S HN 0.388 nan 8.310 nan 0.000 0.489 398 F N 0.204 120.191 119.950 0.061 0.000 2.740 398 F HA 0.460 4.987 4.527 -0.001 0.000 0.357 398 F C 0.730 176.520 175.800 -0.016 0.000 1.141 398 F CA -1.529 56.471 58.000 0.001 0.000 1.044 398 F CB 0.434 39.461 39.000 0.046 0.000 1.430 398 F HN 0.496 nan 8.300 nan 0.000 0.518 399 D N -0.607 119.859 120.400 0.110 0.000 2.363 399 D HA 0.129 4.769 4.640 -0.001 0.000 0.226 399 D C -0.231 176.249 176.300 0.301 0.000 1.020 399 D CA 0.792 54.826 54.000 0.057 0.000 0.892 399 D CB 0.257 40.925 40.800 -0.219 0.000 0.900 399 D HN 0.380 nan 8.370 nan 0.000 0.531 400 Q N -1.130 118.897 119.800 0.378 0.000 2.962 400 Q HA 0.224 4.564 4.340 -0.001 0.000 0.270 400 Q C -2.444 173.619 176.000 0.105 0.000 0.949 400 Q CA -0.547 55.384 55.803 0.214 0.000 0.829 400 Q CB 0.649 29.493 28.738 0.176 0.000 1.869 400 Q HN -0.091 nan 8.270 nan 0.000 0.494 401 V N 2.183 121.947 119.914 -0.251 0.000 2.760 401 V HA 0.732 4.852 4.120 -0.001 0.000 0.309 401 V C -1.173 174.555 176.094 -0.610 0.000 1.077 401 V CA -0.593 61.530 62.300 -0.296 0.000 0.910 401 V CB 1.692 33.379 31.823 -0.227 0.000 1.008 401 V HN 0.661 nan 8.190 nan 0.000 0.424 402 F N 2.814 122.545 119.950 -0.366 0.000 2.495 402 F HA 0.748 5.274 4.527 -0.001 0.000 0.327 402 F C 0.341 175.827 175.800 -0.523 0.000 1.103 402 F CA -0.575 57.115 58.000 -0.516 0.000 0.949 402 F CB 1.471 40.275 39.000 -0.327 0.000 1.142 402 F HN 0.734 nan 8.300 nan 0.000 0.457 403 H N 0.172 119.174 119.070 -0.113 0.000 2.676 403 H HA 0.482 5.038 4.556 -0.001 0.000 0.352 403 H C -2.382 172.892 175.328 -0.090 0.000 1.193 403 H CA -2.935 53.004 56.048 -0.181 0.000 1.243 403 H CB -0.113 29.488 29.762 -0.268 0.000 1.751 403 H HN 0.205 nan 8.280 nan 0.000 0.567 404 P HA -0.236 nan 4.420 nan 0.000 0.220 404 P C 0.622 177.958 177.300 0.059 0.000 1.149 404 P CA 1.359 64.472 63.100 0.023 0.000 0.829 404 P CB 0.142 31.850 31.700 0.012 0.000 0.772 405 L N -2.521 118.791 121.223 0.148 0.000 2.585 405 L HA 0.115 4.455 4.340 -0.001 0.000 0.226 405 L C 0.694 177.629 176.870 0.110 0.000 1.113 405 L CA 0.619 55.536 54.840 0.128 0.000 0.876 405 L CB -1.245 40.901 42.059 0.146 0.000 1.072 405 L HN -0.233 nan 8.230 nan 0.000 0.468 406 S N 0.537 116.286 115.700 0.082 0.000 2.488 406 S HA 0.232 4.702 4.470 -0.001 0.000 0.278 406 S C 0.882 175.502 174.600 0.035 0.000 1.259 406 S CA -0.301 57.928 58.200 0.049 0.000 1.061 406 S CB 0.574 63.807 63.200 0.055 0.000 0.910 406 S HN 0.444 nan 8.310 nan 0.000 0.491 407 S N 3.619 119.342 115.700 0.037 0.000 2.655 407 S HA 0.226 4.696 4.470 -0.001 0.000 0.265 407 S C 1.080 175.660 174.600 -0.033 0.000 1.240 407 S CA -0.637 57.574 58.200 0.019 0.000 0.986 407 S CB 0.453 63.669 63.200 0.026 0.000 0.985 407 S HN 0.604 nan 8.310 nan 0.000 0.562 408 Q N 0.676 120.447 119.800 -0.048 0.000 2.079 408 Q HA -0.052 4.288 4.340 -0.001 0.000 0.200 408 Q C 2.394 178.358 176.000 -0.061 0.000 0.974 408 Q CA 1.631 57.362 55.803 -0.119 0.000 0.840 408 Q CB -1.093 27.550 28.738 -0.159 0.000 0.898 408 Q HN 0.783 nan 8.270 nan 0.000 0.430 409 S N 0.788 116.482 115.700 -0.010 0.000 2.399 409 S HA -0.146 4.324 4.470 -0.001 0.000 0.231 409 S C 1.306 175.954 174.600 0.081 0.000 1.022 409 S CA 1.115 59.350 58.200 0.058 0.000 0.983 409 S CB -0.016 63.212 63.200 0.046 0.000 0.803 409 S HN 0.261 nan 8.310 nan 0.000 0.480 410 D N 1.095 121.524 120.400 0.049 0.000 2.077 410 D HA -0.081 4.559 4.640 -0.001 0.000 0.193 410 D C 1.904 178.252 176.300 0.079 0.000 0.989 410 D CA 1.274 55.333 54.000 0.098 0.000 0.831 410 D CB -0.512 40.384 40.800 0.161 0.000 0.979 410 D HN 0.367 nan 8.370 nan 0.000 0.449 411 I N 0.748 121.237 120.570 -0.135 0.000 2.151 411 I HA -0.278 3.891 4.170 -0.001 0.000 0.243 411 I C 2.223 178.314 176.117 -0.045 0.000 1.080 411 I CA 0.802 61.888 61.300 -0.356 0.000 1.339 411 I CB -0.441 37.200 38.000 -0.599 0.000 1.039 411 I HN -0.062 nan 8.210 nan 0.000 0.409 412 F N 1.625 121.496 119.950 -0.130 0.000 2.307 412 F HA -0.206 4.321 4.527 -0.001 0.000 0.301 412 F C 2.344 178.128 175.800 -0.027 0.000 1.076 412 F CA 1.480 59.440 58.000 -0.067 0.000 1.383 412 F CB -0.513 38.448 39.000 -0.065 0.000 1.055 412 F HN 0.234 nan 8.300 nan 0.000 0.526 413 E N -1.027 119.124 120.200 -0.082 0.000 2.153 413 E HA -0.260 4.090 4.350 -0.001 0.000 0.194 413 E C 2.039 178.543 176.600 -0.160 0.000 0.988 413 E CA 1.298 57.615 56.400 -0.138 0.000 0.811 413 E CB -0.288 29.393 29.700 -0.031 0.000 0.746 413 E HN 0.323 nan 8.360 nan 0.000 0.466 414 M N 0.018 119.548 119.600 -0.117 0.000 2.394 414 M HA -0.078 4.402 4.480 -0.001 0.000 0.264 414 M C 1.817 178.059 176.300 -0.097 0.000 1.073 414 M CA 0.909 56.137 55.300 -0.121 0.000 1.111 414 M CB 0.408 32.833 32.600 -0.292 0.000 1.401 414 M HN -0.059 nan 8.290 nan 0.000 0.448 415 V N -1.401 118.405 119.914 -0.181 0.000 2.436 415 V HA -0.107 4.013 4.120 -0.001 0.000 0.240 415 V C 2.188 178.078 176.094 -0.340 0.000 1.040 415 V CA 1.274 63.462 62.300 -0.187 0.000 1.052 415 V CB -0.892 30.900 31.823 -0.051 0.000 0.707 415 V HN 0.589 nan 8.190 nan 0.000 0.469 416 S N 1.465 116.715 115.700 -0.751 0.000 2.422 416 S HA -0.255 4.215 4.470 -0.001 0.000 0.241 416 S C -0.196 174.255 174.600 -0.250 0.000 1.076 416 S CA 2.267 60.095 58.200 -0.620 0.000 1.066 416 S CB -2.132 60.669 63.200 -0.666 0.000 0.890 416 S HN 0.496 nan 8.310 nan 0.000 0.465 417 P HA 0.051 nan 4.420 nan 0.000 0.215 417 P C 1.640 178.981 177.300 0.068 0.000 1.157 417 P CA 0.828 63.941 63.100 0.023 0.000 0.859 417 P CB -0.185 31.548 31.700 0.055 0.000 0.786 418 L N -1.220 119.997 121.223 -0.010 0.000 2.191 418 L HA -0.149 4.191 4.340 -0.001 0.000 0.212 418 L C 2.038 178.894 176.870 -0.022 0.000 1.103 418 L CA 0.973 55.806 54.840 -0.012 0.000 0.769 418 L CB -0.779 41.262 42.059 -0.030 0.000 0.908 418 L HN -0.003 nan 8.230 nan 0.000 0.438 419 I N -0.252 120.286 120.570 -0.052 0.000 2.315 419 I HA -0.245 3.925 4.170 -0.001 0.000 0.248 419 I C 2.550 178.613 176.117 -0.090 0.000 1.117 419 I CA 1.243 62.506 61.300 -0.061 0.000 1.404 419 I CB -1.050 36.925 38.000 -0.041 0.000 1.071 419 I HN 0.319 nan 8.210 nan 0.000 0.419 420 Q N 1.316 121.056 119.800 -0.100 0.000 2.079 420 Q HA -0.127 4.212 4.340 -0.001 0.000 0.200 420 Q C 2.324 178.271 176.000 -0.088 0.000 0.974 420 Q CA 2.136 57.840 55.803 -0.164 0.000 0.840 420 Q CB -0.234 28.269 28.738 -0.392 0.000 0.898 420 Q HN 0.365 nan 8.270 nan 0.000 0.430 421 S N 0.427 116.146 115.700 0.031 0.000 2.383 421 S HA -0.204 4.266 4.470 -0.001 0.000 0.229 421 S C 1.900 176.551 174.600 0.086 0.000 1.030 421 S CA 1.008 59.238 58.200 0.051 0.000 1.002 421 S CB -0.706 62.465 63.200 -0.049 0.000 0.829 421 S HN 0.608 nan 8.310 nan 0.000 0.467 422 A N 1.719 124.542 122.820 0.005 0.000 1.851 422 A HA -0.068 4.252 4.320 -0.001 0.000 0.216 422 A C 2.100 179.626 177.584 -0.095 0.000 1.195 422 A CA 1.460 53.478 52.037 -0.031 0.000 0.622 422 A CB -0.941 18.007 19.000 -0.086 0.000 0.831 422 A HN 0.443 nan 8.150 nan 0.000 0.444 423 L N -0.276 120.820 121.223 -0.212 0.000 2.261 423 L HA -0.186 4.154 4.340 -0.001 0.000 0.216 423 L C 1.207 177.938 176.870 -0.233 0.000 1.114 423 L CA 1.226 55.820 54.840 -0.411 0.000 0.777 423 L CB -0.408 41.315 42.059 -0.560 0.000 0.910 423 L HN 0.311 nan 8.230 nan 0.000 0.440 424 D N -0.320 120.047 120.400 -0.054 0.000 2.340 424 D HA 0.101 4.740 4.640 -0.001 0.000 0.220 424 D C 1.515 177.864 176.300 0.081 0.000 1.039 424 D CA 0.990 55.013 54.000 0.039 0.000 0.866 424 D CB 0.603 41.502 40.800 0.165 0.000 0.913 424 D HN 0.341 nan 8.370 nan 0.000 0.523 425 G N 0.140 108.968 108.800 0.047 0.000 2.135 425 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.183 425 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.183 425 G C -0.270 174.546 174.900 -0.141 0.000 1.004 425 G CA -0.470 44.600 45.100 -0.050 0.000 0.677 425 G HN 0.218 nan 8.290 nan 0.000 0.512 426 Y N 0.018 120.295 120.300 -0.038 0.000 2.602 426 Y HA 0.684 5.234 4.550 -0.001 0.000 0.330 426 Y C 0.477 176.352 175.900 -0.042 0.000 1.114 426 Y CA -1.411 56.671 58.100 -0.031 0.000 1.182 426 Y CB 1.099 39.546 38.460 -0.023 0.000 1.305 426 Y HN 0.038 nan 8.280 nan 0.000 0.502 427 N N 1.514 120.287 118.700 0.123 0.000 2.419 427 N HA 0.372 5.111 4.740 -0.001 0.000 0.277 427 N C -1.155 174.374 175.510 0.032 0.000 1.006 427 N CA -0.258 52.816 53.050 0.040 0.000 0.923 427 N CB 1.178 39.668 38.487 0.005 0.000 1.140 427 N HN 0.356 nan 8.380 nan 0.000 0.488 428 I N 0.960 121.522 120.570 -0.013 0.000 2.607 428 I HA 0.436 4.606 4.170 -0.001 0.000 0.305 428 I C 0.037 176.088 176.117 -0.110 0.000 0.995 428 I CA -0.715 60.557 61.300 -0.046 0.000 1.148 428 I CB 1.399 39.370 38.000 -0.048 0.000 1.323 428 I HN 0.339 nan 8.210 nan 0.000 0.461 429 C N 5.790 124.992 119.300 -0.164 0.000 2.599 429 C HA 0.480 4.940 4.460 -0.001 0.000 0.354 429 C C -0.439 174.281 174.990 -0.450 0.000 1.092 429 C CA -0.578 58.209 59.018 -0.384 0.000 1.280 429 C CB 0.849 28.319 27.740 -0.450 0.000 1.829 429 C HN 0.381 nan 8.230 nan 0.000 0.454 430 I N 3.898 124.217 120.570 -0.419 0.000 2.330 430 I HA 0.455 4.625 4.170 -0.001 0.000 0.289 430 I C -0.430 175.548 176.117 -0.232 0.000 1.001 430 I CA -0.500 60.683 61.300 -0.195 0.000 1.193 430 I CB 0.328 38.331 38.000 0.004 0.000 1.345 430 I HN 0.467 nan 8.210 nan 0.000 0.461 431 F N 4.420 124.451 119.950 0.135 0.000 2.444 431 F HA 0.672 5.199 4.527 -0.000 0.000 0.342 431 F C 0.582 176.540 175.800 0.263 0.000 1.121 431 F CA -0.825 57.272 58.000 0.161 0.000 0.997 431 F CB 1.844 40.923 39.000 0.131 0.000 1.130 431 F HN 0.508 nan 8.300 nan 0.000 0.454 432 A N 4.456 127.535 122.820 0.431 0.000 2.290 432 A HA 0.630 4.949 4.320 -0.001 0.000 0.310 432 A C -1.679 176.131 177.584 0.376 0.000 1.202 432 A CA -0.497 51.764 52.037 0.373 0.000 0.837 432 A CB 0.449 19.576 19.000 0.212 0.000 1.139 432 A HN 0.854 nan 8.150 nan 0.000 0.509 433 Y N 1.375 121.794 120.300 0.198 0.000 2.534 433 Y HA 0.632 5.182 4.550 -0.001 0.000 0.345 433 Y C 0.113 176.069 175.900 0.093 0.000 1.031 433 Y CA 0.270 58.442 58.100 0.121 0.000 1.022 433 Y CB 1.895 40.409 38.460 0.090 0.000 1.292 433 Y HN 1.387 nan 8.280 nan 0.000 0.459 434 G N 3.361 112.017 108.800 -0.241 0.000 2.337 434 G HA2 0.196 4.156 3.960 -0.001 0.000 0.298 434 G HA3 0.196 4.156 3.960 -0.001 0.000 0.298 434 G C -2.060 172.722 174.900 -0.198 0.000 1.335 434 G CA -0.834 44.202 45.100 -0.108 0.000 0.875 434 G HN 0.900 nan 8.290 nan 0.000 0.579 435 Q N -0.221 119.533 119.800 -0.076 0.000 2.394 435 Q HA 0.589 4.928 4.340 -0.001 0.000 0.248 435 Q C 0.286 176.270 176.000 -0.026 0.000 0.992 435 Q CA -0.003 55.765 55.803 -0.058 0.000 0.888 435 Q CB 0.493 29.231 28.738 -0.000 0.000 1.257 435 Q HN 0.459 nan 8.270 nan 0.000 0.462 436 T N 1.347 115.886 114.554 -0.025 0.000 2.854 436 T HA 0.200 4.550 4.350 -0.001 0.000 0.336 436 T C 1.226 175.942 174.700 0.027 0.000 1.095 436 T CA 0.978 63.077 62.100 -0.003 0.000 1.118 436 T CB -0.055 68.811 68.868 -0.004 0.000 1.025 436 T HN 1.075 nan 8.240 nan 0.000 0.549 437 G N 0.919 109.739 108.800 0.035 0.000 2.189 437 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.267 437 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.267 437 G C 1.169 176.105 174.900 0.058 0.000 0.975 437 G CA 1.035 46.167 45.100 0.053 0.000 0.644 437 G HN 0.972 nan 8.290 nan 0.000 0.537 438 S N -1.316 114.412 115.700 0.047 0.000 2.388 438 S HA 0.436 4.906 4.470 -0.001 0.000 0.223 438 S C 1.987 176.602 174.600 0.025 0.000 1.034 438 S CA 1.611 59.835 58.200 0.040 0.000 0.963 438 S CB 0.285 63.512 63.200 0.046 0.000 0.827 438 S HN 2.072 nan 8.310 nan 0.000 0.481 439 G N 0.478 109.304 108.800 0.043 0.000 4.106 439 G HA2 -0.015 3.945 3.960 -0.001 0.000 0.220 439 G HA3 -0.015 3.945 3.960 -0.001 0.000 0.220 439 G C 0.711 175.657 174.900 0.076 0.000 0.853 439 G CA 0.079 45.218 45.100 0.064 0.000 0.920 439 G HN 0.340 nan 8.290 nan 0.000 0.715 440 K N 0.574 121.012 120.400 0.063 0.000 1.988 440 K HA -0.128 4.192 4.320 -0.001 0.000 0.221 440 K C 2.503 179.130 176.600 0.045 0.000 1.053 440 K CA 2.302 58.627 56.287 0.063 0.000 0.959 440 K CB -0.565 31.981 32.500 0.077 0.000 0.728 440 K HN 0.218 nan 8.250 nan 0.000 0.447 441 T N 0.479 115.068 114.554 0.058 0.000 2.737 441 T HA -0.220 4.129 4.350 -0.001 0.000 0.269 441 T C 1.651 176.364 174.700 0.023 0.000 1.040 441 T CA 1.562 63.688 62.100 0.043 0.000 1.142 441 T CB -0.475 68.426 68.868 0.054 0.000 0.861 441 T HN 0.255 nan 8.240 nan 0.000 0.456 442 Y N 2.288 122.564 120.300 -0.041 0.000 2.128 442 Y HA -0.210 4.340 4.550 -0.000 0.000 0.284 442 Y C 2.613 178.455 175.900 -0.097 0.000 1.154 442 Y CA 1.594 59.657 58.100 -0.061 0.000 1.149 442 Y CB -0.921 37.501 38.460 -0.064 0.000 0.976 442 Y HN 0.177 nan 8.280 nan 0.000 0.505 443 T N 0.655 115.090 114.554 -0.198 0.000 2.674 443 T HA -0.187 4.162 4.350 -0.001 0.000 0.265 443 T C 1.957 176.491 174.700 -0.277 0.000 1.039 443 T CA 1.814 63.723 62.100 -0.319 0.000 1.150 443 T CB -0.266 68.408 68.868 -0.324 0.000 0.864 443 T HN 0.220 nan 8.240 nan 0.000 0.427 444 M N 1.440 120.949 119.600 -0.150 0.000 2.099 444 M HA -0.014 4.465 4.480 -0.001 0.000 0.262 444 M C 1.621 177.857 176.300 -0.106 0.000 1.067 444 M CA 1.485 56.733 55.300 -0.087 0.000 1.124 444 M CB -0.908 31.688 32.600 -0.006 0.000 1.353 444 M HN 0.216 nan 8.290 nan 0.000 0.410 445 D N -1.113 119.218 120.400 -0.115 0.000 2.431 445 D HA 0.238 4.877 4.640 -0.001 0.000 0.235 445 D C 1.423 177.614 176.300 -0.181 0.000 0.980 445 D CA 1.167 55.104 54.000 -0.105 0.000 0.912 445 D CB 0.552 41.323 40.800 -0.048 0.000 1.056 445 D HN 0.367 nan 8.370 nan 0.000 0.494 446 G N 0.885 109.516 108.800 -0.281 0.000 2.525 446 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.248 446 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.248 446 G C -0.150 174.641 174.900 -0.181 0.000 1.238 446 G CA 0.371 45.198 45.100 -0.455 0.000 0.926 446 G HN 0.753 nan 8.290 nan 0.000 0.574 447 V N -4.321 115.517 119.914 -0.126 0.000 3.087 447 V HA 0.745 4.864 4.120 -0.001 0.000 0.306 447 V C -1.746 174.337 176.094 -0.018 0.000 1.187 447 V CA -0.828 61.470 62.300 -0.004 0.000 0.999 447 V CB 1.597 33.480 31.823 0.100 0.000 1.049 447 V HN 0.566 nan 8.190 nan 0.000 0.431 448 P HA -0.167 nan 4.420 nan 0.000 0.218 448 P C 0.958 178.253 177.300 -0.008 0.000 1.147 448 P CA 1.971 65.068 63.100 -0.006 0.000 0.827 448 P CB 0.311 32.015 31.700 0.006 0.000 0.778 449 E N -1.141 119.064 120.200 0.008 0.000 2.011 449 E HA 0.011 4.361 4.350 -0.001 0.000 0.191 449 E C 0.557 177.157 176.600 -0.000 0.000 0.980 449 E CA 0.996 57.404 56.400 0.013 0.000 0.814 449 E CB -0.708 29.014 29.700 0.036 0.000 0.775 449 E HN -0.014 nan 8.360 nan 0.000 0.454 450 S N 1.883 117.588 115.700 0.008 0.000 2.457 450 S HA 0.288 4.758 4.470 -0.001 0.000 0.216 450 S C -0.165 174.349 174.600 -0.143 0.000 1.392 450 S CA -0.631 57.548 58.200 -0.036 0.000 1.102 450 S CB 0.355 63.579 63.200 0.041 0.000 1.114 450 S HN 0.249 nan 8.310 nan 0.000 0.484 451 V N 1.614 121.444 119.914 -0.139 0.000 3.061 451 V HA 0.483 4.603 4.120 -0.001 0.000 0.306 451 V C 1.014 176.949 176.094 -0.266 0.000 1.118 451 V CA -0.137 62.053 62.300 -0.183 0.000 1.231 451 V CB -0.381 31.348 31.823 -0.156 0.000 0.956 451 V HN 0.617 nan 8.190 nan 0.000 0.499 452 G N 1.466 110.100 108.800 -0.276 0.000 2.531 452 G HA2 0.426 4.385 3.960 -0.001 0.000 0.281 452 G HA3 0.426 4.385 3.960 -0.001 0.000 0.281 452 G C 0.755 175.496 174.900 -0.265 0.000 1.382 452 G CA -0.215 44.702 45.100 -0.305 0.000 1.045 452 G HN 0.836 nan 8.290 nan 0.000 0.533 453 V N 0.348 120.139 119.914 -0.206 0.000 2.252 453 V HA -0.214 3.906 4.120 -0.001 0.000 0.249 453 V C 2.866 178.880 176.094 -0.133 0.000 1.056 453 V CA 1.873 64.100 62.300 -0.121 0.000 1.022 453 V CB -0.762 31.072 31.823 0.019 0.000 0.641 453 V HN 0.568 nan 8.190 nan 0.000 0.445 454 I N -0.102 120.416 120.570 -0.087 0.000 2.208 454 I HA -0.187 3.982 4.170 -0.001 0.000 0.245 454 I C -0.141 175.929 176.117 -0.079 0.000 1.097 454 I CA 1.692 62.959 61.300 -0.054 0.000 1.363 454 I CB -1.837 36.152 38.000 -0.018 0.000 1.051 454 I HN 0.384 nan 8.210 nan 0.000 0.413 455 P HA -0.101 nan 4.420 nan 0.000 0.215 455 P C 1.537 178.728 177.300 -0.182 0.000 1.157 455 P CA 1.482 64.511 63.100 -0.118 0.000 0.863 455 P CB -0.054 31.568 31.700 -0.131 0.000 0.787 456 R N -1.121 119.154 120.500 -0.376 0.000 2.120 456 R HA -0.053 4.287 4.340 -0.001 0.000 0.234 456 R C 2.180 178.223 176.300 -0.428 0.000 1.123 456 R CA 1.641 57.367 56.100 -0.622 0.000 0.975 456 R CB -1.416 28.022 30.300 -1.435 0.000 0.866 456 R HN 0.184 nan 8.270 nan 0.000 0.446 457 T N 0.512 114.924 114.554 -0.236 0.000 2.788 457 T HA -0.100 4.249 4.350 -0.001 0.000 0.268 457 T C 1.925 176.660 174.700 0.059 0.000 1.044 457 T CA 1.225 63.370 62.100 0.076 0.000 1.139 457 T CB -0.098 68.820 68.868 0.084 0.000 0.867 457 T HN 0.007 nan 8.240 nan 0.000 0.454 458 V N 1.667 121.606 119.914 0.042 0.000 2.379 458 V HA -0.135 3.985 4.120 -0.001 0.000 0.245 458 V C 2.384 178.615 176.094 0.229 0.000 1.044 458 V CA 1.548 63.937 62.300 0.149 0.000 1.036 458 V CB -0.414 31.504 31.823 0.159 0.000 0.664 458 V HN 0.479 nan 8.190 nan 0.000 0.453 459 D N -0.078 120.388 120.400 0.111 0.000 2.097 459 D HA -0.158 4.481 4.640 -0.001 0.000 0.195 459 D C 2.037 178.423 176.300 0.143 0.000 0.989 459 D CA 1.397 55.469 54.000 0.119 0.000 0.827 459 D CB -0.096 40.717 40.800 0.023 0.000 0.966 459 D HN 0.334 nan 8.370 nan 0.000 0.456 460 L N 0.919 122.214 121.223 0.120 0.000 2.131 460 L HA -0.128 4.212 4.340 -0.001 0.000 0.210 460 L C 2.039 178.950 176.870 0.069 0.000 1.092 460 L CA 1.136 56.059 54.840 0.138 0.000 0.759 460 L CB -0.425 41.794 42.059 0.266 0.000 0.903 460 L HN -0.039 nan 8.230 nan 0.000 0.435 461 L N -1.686 119.557 121.223 0.033 0.000 2.217 461 L HA -0.067 4.272 4.340 -0.001 0.000 0.211 461 L C 1.959 178.679 176.870 -0.250 0.000 1.107 461 L CA 1.637 56.396 54.840 -0.135 0.000 0.783 461 L CB -0.625 41.325 42.059 -0.182 0.000 0.919 461 L HN 0.233 nan 8.230 nan 0.000 0.442 462 F N -0.915 119.032 119.950 -0.004 0.000 2.473 462 F HA -0.036 4.491 4.527 -0.001 0.000 0.294 462 F C 2.058 177.876 175.800 0.031 0.000 1.103 462 F CA 0.634 58.642 58.000 0.013 0.000 1.442 462 F CB -0.090 38.922 39.000 0.020 0.000 1.097 462 F HN 0.096 nan 8.300 nan 0.000 0.547 463 D N -0.296 120.204 120.400 0.167 0.000 2.075 463 D HA -0.154 4.486 4.640 -0.001 0.000 0.196 463 D C 2.343 178.698 176.300 0.093 0.000 0.985 463 D CA 1.855 55.927 54.000 0.120 0.000 0.834 463 D CB -0.340 40.516 40.800 0.093 0.000 0.987 463 D HN -0.040 nan 8.370 nan 0.000 0.452 464 S N 0.165 115.901 115.700 0.060 0.000 2.378 464 S HA -0.231 4.238 4.470 -0.001 0.000 0.229 464 S C 2.154 176.858 174.600 0.172 0.000 1.052 464 S CA 0.904 59.157 58.200 0.088 0.000 1.084 464 S CB -0.521 62.692 63.200 0.022 0.000 0.950 464 S HN 0.259 nan 8.310 nan 0.000 0.440 465 I N 1.097 121.680 120.570 0.023 0.000 2.151 465 I HA -0.277 3.893 4.170 -0.001 0.000 0.243 465 I C 2.757 178.994 176.117 0.201 0.000 1.080 465 I CA 1.546 62.877 61.300 0.051 0.000 1.339 465 I CB -0.308 37.619 38.000 -0.122 0.000 1.039 465 I HN 0.233 nan 8.210 nan 0.000 0.409 466 R N 0.929 121.529 120.500 0.167 0.000 2.105 466 R HA -0.162 4.178 4.340 -0.001 0.000 0.239 466 R C 2.211 178.606 176.300 0.158 0.000 1.135 466 R CA 1.779 57.979 56.100 0.167 0.000 0.967 466 R CB -0.483 29.907 30.300 0.149 0.000 0.861 466 R HN 0.437 nan 8.270 nan 0.000 0.442 467 G N -1.135 107.755 108.800 0.150 0.000 2.396 467 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.214 467 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.214 467 G C 0.946 175.928 174.900 0.136 0.000 1.166 467 G CA 0.316 45.476 45.100 0.100 0.000 0.793 467 G HN 0.342 nan 8.290 nan 0.000 0.533 468 Y N 0.899 121.265 120.300 0.110 0.000 2.283 468 Y HA -0.211 4.339 4.550 -0.001 0.000 0.285 468 Y C 2.898 178.928 175.900 0.216 0.000 1.176 468 Y CA 1.687 59.895 58.100 0.181 0.000 1.229 468 Y CB -0.087 38.527 38.460 0.256 0.000 0.975 468 Y HN 0.154 nan 8.280 nan 0.000 0.537 469 R N 0.936 121.628 120.500 0.320 0.000 2.094 469 R HA -0.205 4.135 4.340 -0.001 0.000 0.239 469 R C 1.457 177.863 176.300 0.178 0.000 1.137 469 R CA 2.292 58.531 56.100 0.232 0.000 0.943 469 R CB -0.706 29.697 30.300 0.171 0.000 0.850 469 R HN 0.452 nan 8.270 nan 0.000 0.433 470 N N -0.157 118.625 118.700 0.137 0.000 2.651 470 N HA -0.138 4.602 4.740 -0.001 0.000 0.193 470 N C 0.919 176.489 175.510 0.100 0.000 1.149 470 N CA 0.391 53.499 53.050 0.096 0.000 0.933 470 N CB -0.005 38.522 38.487 0.067 0.000 0.974 470 N HN 0.275 nan 8.380 nan 0.000 0.448 471 L N -1.256 120.055 121.223 0.146 0.000 2.858 471 L HA 0.272 4.612 4.340 -0.001 0.000 0.251 471 L C 1.144 178.042 176.870 0.047 0.000 1.149 471 L CA 0.026 54.960 54.840 0.157 0.000 0.955 471 L CB 0.488 42.685 42.059 0.229 0.000 1.289 471 L HN 0.218 nan 8.230 nan 0.000 0.542 472 G N -0.783 108.051 108.800 0.056 0.000 2.234 472 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.235 472 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.235 472 G C -0.192 174.670 174.900 -0.063 0.000 0.997 472 G CA -0.137 44.955 45.100 -0.013 0.000 0.623 472 G HN 0.232 nan 8.290 nan 0.000 0.514 473 W N 1.796 123.066 121.300 -0.049 0.000 2.238 473 W HA 0.666 5.325 4.660 -0.000 0.000 0.321 473 W C 0.348 176.830 176.519 -0.061 0.000 1.293 473 W CA -0.393 56.909 57.345 -0.071 0.000 1.204 473 W CB 0.733 30.152 29.460 -0.068 0.000 1.167 473 W HN -0.092 nan 8.180 nan 0.000 0.553 474 E N 2.767 123.023 120.200 0.093 0.000 2.165 474 E HA 0.237 4.587 4.350 -0.001 0.000 0.266 474 E C -1.460 175.077 176.600 -0.104 0.000 0.889 474 E CA -1.055 55.373 56.400 0.047 0.000 0.756 474 E CB 1.488 31.215 29.700 0.045 0.000 1.131 474 E HN 0.394 nan 8.360 nan 0.000 0.411 475 Y N 0.911 121.250 120.300 0.066 0.000 2.420 475 Y HA 0.296 4.846 4.550 -0.000 0.000 0.334 475 Y C 0.478 176.367 175.900 -0.018 0.000 1.094 475 Y CA -0.568 57.518 58.100 -0.022 0.000 1.126 475 Y CB 1.807 40.181 38.460 -0.143 0.000 1.217 475 Y HN 0.402 nan 8.280 nan 0.000 0.462 476 E N 3.279 123.580 120.200 0.168 0.000 2.265 476 E HA 0.446 4.795 4.350 -0.001 0.000 0.262 476 E C -1.669 174.966 176.600 0.057 0.000 0.889 476 E CA -0.347 56.110 56.400 0.095 0.000 0.789 476 E CB 0.930 30.674 29.700 0.073 0.000 1.221 476 E HN 0.537 nan 8.360 nan 0.000 0.414 477 I N 3.878 124.461 120.570 0.021 0.000 2.440 477 I HA 0.337 4.506 4.170 -0.001 0.000 0.294 477 I C -0.018 176.106 176.117 0.012 0.000 0.995 477 I CA -0.608 60.679 61.300 -0.021 0.000 1.306 477 I CB 1.307 39.263 38.000 -0.073 0.000 1.407 477 I HN 0.349 nan 8.210 nan 0.000 0.501 478 K N 5.478 125.872 120.400 -0.009 0.000 2.621 478 K HA 0.563 4.883 4.320 -0.001 0.000 0.233 478 K C -0.953 175.629 176.600 -0.031 0.000 0.972 478 K CA -0.454 55.834 56.287 0.002 0.000 0.988 478 K CB 1.962 34.471 32.500 0.015 0.000 1.187 478 K HN 0.712 nan 8.250 nan 0.000 0.471 479 A N 1.765 124.569 122.820 -0.027 0.000 2.316 479 A HA 0.630 4.949 4.320 -0.001 0.000 0.284 479 A C 0.060 177.619 177.584 -0.043 0.000 1.115 479 A CA -0.276 51.695 52.037 -0.109 0.000 0.812 479 A CB 0.604 19.564 19.000 -0.066 0.000 1.064 479 A HN 0.626 nan 8.150 nan 0.000 0.489 480 T N -0.793 113.641 114.554 -0.200 0.000 3.172 480 T HA 0.625 4.974 4.350 -0.001 0.000 0.320 480 T C -1.183 173.445 174.700 -0.120 0.000 1.085 480 T CA -0.441 61.659 62.100 0.000 0.000 1.052 480 T CB 0.344 69.214 68.868 0.004 0.000 1.107 480 T HN 0.343 nan 8.240 nan 0.000 0.458 481 F N 3.915 123.874 119.950 0.015 0.000 2.458 481 F HA 0.830 5.357 4.527 -0.001 0.000 0.336 481 F C -0.278 175.541 175.800 0.033 0.000 1.114 481 F CA -1.354 56.658 58.000 0.019 0.000 0.987 481 F CB 1.708 40.715 39.000 0.011 0.000 1.130 481 F HN 0.796 nan 8.300 nan 0.000 0.458 482 L N -0.429 120.914 121.223 0.199 0.000 2.403 482 L HA 0.817 5.156 4.340 -0.001 0.000 0.253 482 L C -1.081 175.894 176.870 0.176 0.000 1.045 482 L CA -1.083 53.857 54.840 0.168 0.000 0.845 482 L CB 2.005 44.132 42.059 0.113 0.000 1.447 482 L HN 0.590 nan 8.230 nan 0.000 0.411 483 E N 0.472 120.800 120.200 0.214 0.000 2.288 483 E HA 0.727 5.077 4.350 -0.001 0.000 0.268 483 E C -1.701 175.090 176.600 0.318 0.000 0.885 483 E CA -0.817 55.732 56.400 0.248 0.000 0.767 483 E CB 2.272 32.105 29.700 0.222 0.000 1.220 483 E HN 0.729 nan 8.360 nan 0.000 0.427 484 I N 4.612 125.358 120.570 0.293 0.000 2.410 484 I HA 0.203 4.373 4.170 -0.001 0.000 0.286 484 I C -0.642 175.620 176.117 0.242 0.000 1.009 484 I CA -0.505 60.960 61.300 0.274 0.000 1.111 484 I CB 1.329 39.485 38.000 0.260 0.000 1.262 484 I HN 0.726 nan 8.210 nan 0.000 0.443 485 Y N 5.731 126.166 120.300 0.226 0.000 2.472 485 Y HA 0.269 4.819 4.550 -0.001 0.000 0.288 485 Y C 1.000 176.937 175.900 0.061 0.000 1.154 485 Y CA 0.656 58.833 58.100 0.128 0.000 1.238 485 Y CB 0.799 39.384 38.460 0.209 0.000 1.287 485 Y HN 0.457 nan 8.280 nan 0.000 0.524 486 N N 1.228 120.075 118.700 0.246 0.000 2.664 486 N HA 0.085 4.824 4.740 -0.001 0.000 0.287 486 N C -1.287 174.280 175.510 0.095 0.000 1.869 486 N CA 0.302 53.415 53.050 0.104 0.000 0.832 486 N CB 0.512 39.140 38.487 0.236 0.000 1.293 486 N HN 0.263 nan 8.380 nan 0.000 0.498 487 E N -0.841 119.403 120.200 0.073 0.000 2.553 487 E HA -0.127 4.222 4.350 -0.001 0.000 0.264 487 E C -0.953 175.664 176.600 0.029 0.000 1.068 487 E CA 0.493 56.928 56.400 0.057 0.000 0.774 487 E CB -1.695 28.033 29.700 0.046 0.000 1.349 487 E HN 0.215 nan 8.360 nan 0.000 0.404 488 V N 0.664 120.592 119.914 0.023 0.000 2.623 488 V HA 0.426 4.546 4.120 -0.001 0.000 0.304 488 V C 0.149 176.080 176.094 -0.271 0.000 1.054 488 V CA -0.835 61.384 62.300 -0.135 0.000 0.882 488 V CB 1.917 33.661 31.823 -0.131 0.000 1.002 488 V HN 0.095 nan 8.190 nan 0.000 0.424 489 L N 5.341 126.360 121.223 -0.341 0.000 2.275 489 L HA 0.551 4.891 4.340 -0.001 0.000 0.288 489 L C -0.962 175.654 176.870 -0.423 0.000 1.046 489 L CA 0.085 54.769 54.840 -0.261 0.000 0.805 489 L CB 0.790 42.771 42.059 -0.130 0.000 1.193 489 L HN 0.515 nan 8.230 nan 0.000 0.426 490 Y N 1.151 121.477 120.300 0.043 0.000 2.350 490 Y HA 0.284 4.834 4.550 -0.001 0.000 0.338 490 Y C 0.045 175.968 175.900 0.039 0.000 0.961 490 Y CA -1.195 56.925 58.100 0.032 0.000 1.100 490 Y CB 1.391 39.869 38.460 0.029 0.000 1.179 490 Y HN 0.466 nan 8.280 nan 0.000 0.454 491 D N 4.241 124.734 120.400 0.155 0.000 2.344 491 D HA 0.067 4.706 4.640 -0.001 0.000 0.253 491 D C 0.350 176.720 176.300 0.118 0.000 1.255 491 D CA 0.200 54.271 54.000 0.117 0.000 0.894 491 D CB 0.826 41.672 40.800 0.077 0.000 1.067 491 D HN 0.712 nan 8.370 nan 0.000 0.492 492 L N 3.850 125.147 121.223 0.124 0.000 2.693 492 L HA 0.047 4.386 4.340 -0.001 0.000 0.242 492 L C 1.547 178.414 176.870 -0.004 0.000 1.157 492 L CA 0.102 54.979 54.840 0.062 0.000 0.929 492 L CB -0.027 42.071 42.059 0.066 0.000 1.103 492 L HN 0.425 nan 8.230 nan 0.000 0.430 493 L N -1.305 119.933 121.223 0.025 0.000 2.858 493 L HA 0.205 4.545 4.340 -0.001 0.000 0.251 493 L C 0.615 177.489 176.870 0.007 0.000 1.149 493 L CA 0.067 54.899 54.840 -0.012 0.000 0.955 493 L CB 0.679 42.756 42.059 0.029 0.000 1.289 493 L HN 0.294 nan 8.230 nan 0.000 0.542 494 S N -2.279 113.434 115.700 0.022 0.000 2.546 494 S HA 0.345 4.815 4.470 -0.001 0.000 0.274 494 S C -0.286 174.328 174.600 0.022 0.000 1.121 494 S CA -0.694 57.520 58.200 0.023 0.000 0.887 494 S CB 1.663 64.884 63.200 0.035 0.000 1.094 494 S HN 0.121 nan 8.310 nan 0.000 0.474 495 N N 1.125 119.834 118.700 0.015 0.000 2.230 495 N HA 0.176 4.915 4.740 -0.001 0.000 0.202 495 N C 0.755 176.277 175.510 0.019 0.000 1.119 495 N CA -0.188 52.870 53.050 0.012 0.000 0.851 495 N CB 0.308 38.795 38.487 0.000 0.000 0.990 495 N HN 0.830 nan 8.380 nan 0.000 0.497 496 E N 1.244 121.458 120.200 0.023 0.000 2.520 496 E HA -0.136 4.214 4.350 -0.001 0.000 0.201 496 E C -0.286 176.330 176.600 0.027 0.000 1.122 496 E CA -0.096 56.317 56.400 0.023 0.000 0.896 496 E CB -0.077 29.637 29.700 0.023 0.000 0.891 496 E HN 0.094 nan 8.360 nan 0.000 0.533 497 Q N 1.199 121.022 119.800 0.037 0.000 2.692 497 Q HA -0.242 4.098 4.340 -0.001 0.000 0.138 497 Q C -1.476 174.542 176.000 0.030 0.000 1.410 497 Q CA 1.163 56.995 55.803 0.048 0.000 0.589 497 Q CB -0.443 28.324 28.738 0.050 0.000 0.730 497 Q HN 0.216 nan 8.270 nan 0.000 0.319 498 K N 2.384 122.798 120.400 0.022 0.000 2.331 498 K HA 0.541 4.860 4.320 -0.001 0.000 0.238 498 K C -0.990 175.597 176.600 -0.022 0.000 1.058 498 K CA -1.068 55.220 56.287 0.002 0.000 0.871 498 K CB 1.021 33.523 32.500 0.003 0.000 1.292 498 K HN 0.365 nan 8.250 nan 0.000 0.470 499 D N 1.622 122.003 120.400 -0.032 0.000 2.303 499 D HA 0.326 4.965 4.640 -0.001 0.000 0.236 499 D C -0.699 175.562 176.300 -0.066 0.000 1.068 499 D CA -0.096 53.870 54.000 -0.055 0.000 0.830 499 D CB 1.056 41.831 40.800 -0.042 0.000 1.109 499 D HN 0.251 nan 8.370 nan 0.000 0.496 500 M N 1.381 120.925 119.600 -0.094 0.000 2.436 500 M HA 0.421 4.901 4.480 -0.001 0.000 0.331 500 M C 0.057 176.280 176.300 -0.128 0.000 1.135 500 M CA -0.644 54.591 55.300 -0.109 0.000 0.987 500 M CB 2.429 34.966 32.600 -0.105 0.000 1.687 500 M HN 0.056 nan 8.290 nan 0.000 0.445 501 E N 1.850 121.952 120.200 -0.164 0.000 2.312 501 E HA 0.598 4.947 4.350 -0.001 0.000 0.267 501 E C -1.383 175.062 176.600 -0.260 0.000 0.894 501 E CA -0.732 55.565 56.400 -0.172 0.000 0.773 501 E CB 2.888 32.511 29.700 -0.129 0.000 1.241 501 E HN 0.584 nan 8.360 nan 0.000 0.432 502 I N 3.371 123.795 120.570 -0.244 0.000 2.315 502 I HA 0.384 4.554 4.170 -0.001 0.000 0.291 502 I C -0.117 175.865 176.117 -0.225 0.000 1.006 502 I CA -0.197 60.886 61.300 -0.361 0.000 1.265 502 I CB 0.610 38.208 38.000 -0.671 0.000 1.387 502 I HN 0.330 nan 8.210 nan 0.000 0.475 503 R N 5.002 125.403 120.500 -0.165 0.000 2.781 503 R HA 0.578 4.918 4.340 -0.001 0.000 0.269 503 R C -1.181 175.248 176.300 0.213 0.000 1.025 503 R CA -1.154 54.982 56.100 0.060 0.000 0.914 503 R CB 1.607 31.959 30.300 0.086 0.000 1.236 503 R HN 0.405 nan 8.270 nan 0.000 0.465 504 M N 1.897 121.625 119.600 0.214 0.000 2.246 504 M HA 0.176 4.656 4.480 -0.001 0.000 0.350 504 M C 0.447 176.848 176.300 0.169 0.000 1.406 504 M CA 0.063 55.465 55.300 0.170 0.000 1.089 504 M CB 0.955 33.621 32.600 0.110 0.000 1.782 504 M HN 0.774 nan 8.290 nan 0.000 0.457 505 A N 4.244 127.132 122.820 0.113 0.000 2.507 505 A HA 0.027 4.346 4.320 -0.001 0.000 0.235 505 A C 1.257 178.799 177.584 -0.070 0.000 1.070 505 A CA 0.036 52.069 52.037 -0.007 0.000 0.768 505 A CB 0.241 19.244 19.000 0.004 0.000 1.011 505 A HN 1.020 nan 8.150 nan 0.000 0.502 506 K N 0.820 121.121 120.400 -0.166 0.000 2.062 506 K HA -0.086 4.234 4.320 -0.001 0.000 0.205 506 K C 0.438 176.999 176.600 -0.066 0.000 1.051 506 K CA 1.863 58.079 56.287 -0.119 0.000 0.941 506 K CB -0.164 32.241 32.500 -0.159 0.000 0.719 506 K HN 0.716 nan 8.250 nan 0.000 0.440 507 N N 1.139 119.801 118.700 -0.063 0.000 2.451 507 N HA 0.070 4.810 4.740 -0.001 0.000 0.264 507 N C -1.073 174.422 175.510 -0.024 0.000 1.167 507 N CA -0.285 52.742 53.050 -0.038 0.000 0.898 507 N CB 0.333 38.798 38.487 -0.038 0.000 1.176 507 N HN 0.168 nan 8.380 nan 0.000 0.507 508 N N 1.063 119.753 118.700 -0.017 0.000 4.308 508 N HA -0.061 4.678 4.740 -0.001 0.000 0.168 508 N C 0.259 175.773 175.510 0.007 0.000 1.348 508 N CA -0.159 52.887 53.050 -0.006 0.000 0.882 508 N CB 0.388 38.869 38.487 -0.009 0.000 1.713 508 N HN 0.146 nan 8.380 nan 0.000 0.818 509 K N 0.532 120.941 120.400 0.014 0.000 2.360 509 K HA 0.007 4.327 4.320 -0.001 0.000 0.201 509 K C 0.523 177.144 176.600 0.036 0.000 1.046 509 K CA 1.007 57.312 56.287 0.029 0.000 0.945 509 K CB 0.150 32.667 32.500 0.030 0.000 0.750 509 K HN 0.198 nan 8.250 nan 0.000 0.464 510 N N 0.829 119.542 118.700 0.022 0.000 2.415 510 N HA -0.042 4.698 4.740 -0.001 0.000 0.176 510 N C -0.222 175.291 175.510 0.005 0.000 1.042 510 N CA 0.491 53.550 53.050 0.014 0.000 0.902 510 N CB -0.047 38.442 38.487 0.003 0.000 0.986 510 N HN 0.295 nan 8.380 nan 0.000 0.447 511 D N 0.128 120.535 120.400 0.011 0.000 2.312 511 D HA 0.318 4.958 4.640 -0.001 0.000 0.248 511 D C -0.420 175.909 176.300 0.049 0.000 1.086 511 D CA -0.326 53.682 54.000 0.013 0.000 0.948 511 D CB 1.043 41.847 40.800 0.007 0.000 1.162 511 D HN -0.214 nan 8.370 nan 0.000 0.446 512 I N 1.721 122.322 120.570 0.051 0.000 2.863 512 I HA 0.457 4.627 4.170 -0.001 0.000 0.311 512 I C -1.106 175.096 176.117 0.142 0.000 1.026 512 I CA -0.802 60.545 61.300 0.078 0.000 1.077 512 I CB 1.564 39.569 38.000 0.009 0.000 1.262 512 I HN 0.352 nan 8.210 nan 0.000 0.461 513 Y N 4.203 124.477 120.300 -0.044 0.000 2.399 513 Y HA 0.692 5.241 4.550 -0.000 0.000 0.327 513 Y C -1.906 173.964 175.900 -0.050 0.000 1.111 513 Y CA -1.035 57.042 58.100 -0.038 0.000 1.047 513 Y CB 0.808 39.255 38.460 -0.021 0.000 1.259 513 Y HN 0.222 nan 8.280 nan 0.000 0.434 514 V N 5.351 125.066 119.914 -0.331 0.000 2.465 514 V HA 0.421 4.541 4.120 -0.001 0.000 0.279 514 V C 0.070 175.854 176.094 -0.516 0.000 1.045 514 V CA -0.226 61.818 62.300 -0.428 0.000 0.938 514 V CB 1.377 33.082 31.823 -0.197 0.000 0.986 514 V HN 0.904 nan 8.190 nan 0.000 0.467 515 S N 4.320 119.690 115.700 -0.550 0.000 2.562 515 S HA 0.367 4.837 4.470 -0.001 0.000 0.275 515 S C 0.608 175.134 174.600 -0.122 0.000 1.281 515 S CA -0.507 57.502 58.200 -0.319 0.000 1.045 515 S CB 0.734 63.778 63.200 -0.260 0.000 0.962 515 S HN 0.830 nan 8.310 nan 0.000 0.503 516 N N -1.067 117.616 118.700 -0.029 0.000 2.936 516 N HA -0.147 4.593 4.740 -0.001 0.000 0.236 516 N C -0.431 175.084 175.510 0.008 0.000 0.930 516 N CA 1.214 54.263 53.050 -0.002 0.000 0.966 516 N CB -1.732 36.745 38.487 -0.016 0.000 1.090 516 N HN 0.776 nan 8.380 nan 0.000 0.592 517 I N 0.662 121.236 120.570 0.006 0.000 2.529 517 I HA 0.230 4.400 4.170 -0.001 0.000 0.284 517 I C 1.031 177.182 176.117 0.056 0.000 1.082 517 I CA -0.566 60.751 61.300 0.029 0.000 1.406 517 I CB 0.131 38.144 38.000 0.022 0.000 1.405 517 I HN -0.111 nan 8.210 nan 0.000 0.548 518 T N 5.009 119.606 114.554 0.071 0.000 2.901 518 T HA 0.165 4.515 4.350 -0.001 0.000 0.301 518 T C 0.209 174.970 174.700 0.101 0.000 1.012 518 T CA -0.133 62.017 62.100 0.084 0.000 1.135 518 T CB 0.132 69.055 68.868 0.090 0.000 0.936 518 T HN 0.741 nan 8.240 nan 0.000 0.539 519 E N 2.575 122.833 120.200 0.096 0.000 2.873 519 E HA 0.125 4.474 4.350 -0.001 0.000 0.232 519 E C -0.537 176.122 176.600 0.099 0.000 1.123 519 E CA -0.521 55.935 56.400 0.093 0.000 0.809 519 E CB 0.436 30.180 29.700 0.073 0.000 1.366 519 E HN 0.470 nan 8.360 nan 0.000 0.400 520 E N 1.104 121.380 120.200 0.126 0.000 2.390 520 E HA 0.063 4.413 4.350 -0.001 0.000 0.261 520 E C 0.070 176.724 176.600 0.089 0.000 1.076 520 E CA 0.084 56.561 56.400 0.129 0.000 0.905 520 E CB 1.352 31.149 29.700 0.161 0.000 0.984 520 E HN 0.450 nan 8.360 nan 0.000 0.427 521 T N -1.468 113.147 114.554 0.101 0.000 3.029 521 T HA 0.313 4.663 4.350 -0.001 0.000 0.346 521 T C 0.157 174.896 174.700 0.064 0.000 1.211 521 T CA -0.849 61.301 62.100 0.083 0.000 1.009 521 T CB -0.279 68.651 68.868 0.104 0.000 1.084 521 T HN 0.115 nan 8.240 nan 0.000 0.536 522 V N 4.853 124.744 119.914 -0.039 0.000 2.780 522 V HA -0.059 4.060 4.120 -0.001 0.000 0.301 522 V C 1.206 177.414 176.094 0.191 0.000 1.168 522 V CA 0.288 62.524 62.300 -0.107 0.000 1.305 522 V CB -0.223 31.656 31.823 0.092 0.000 0.858 522 V HN 0.786 nan 8.190 nan 0.000 0.502 523 L N 3.322 124.720 121.223 0.291 0.000 2.638 523 L HA 0.361 4.701 4.340 -0.001 0.000 0.232 523 L C 0.500 177.420 176.870 0.084 0.000 1.099 523 L CA 0.793 55.817 54.840 0.307 0.000 0.883 523 L CB -0.349 41.909 42.059 0.331 0.000 1.136 523 L HN 1.099 nan 8.230 nan 0.000 0.492 524 D N -4.705 115.557 120.400 -0.231 0.000 3.072 524 D HA -0.019 4.620 4.640 -0.001 0.000 0.282 524 D C -2.629 173.220 176.300 -0.752 0.000 1.110 524 D CA -0.776 52.641 54.000 -0.972 0.000 0.723 524 D CB 0.493 41.024 40.800 -0.447 0.000 1.350 524 D HN -0.322 nan 8.370 nan 0.000 0.451 525 P HA -0.229 nan 4.420 nan 0.000 0.219 525 P C 1.183 178.409 177.300 -0.122 0.000 1.153 525 P CA 1.727 64.642 63.100 -0.308 0.000 0.865 525 P CB 0.145 31.717 31.700 -0.213 0.000 0.788 526 N N -1.579 117.055 118.700 -0.111 0.000 2.025 526 N HA -0.192 4.548 4.740 -0.001 0.000 0.194 526 N C 1.750 177.314 175.510 0.090 0.000 1.069 526 N CA 1.372 54.411 53.050 -0.018 0.000 0.855 526 N CB -1.427 37.035 38.487 -0.041 0.000 1.054 526 N HN 0.301 nan 8.380 nan 0.000 0.427 527 H N -0.101 118.948 119.070 -0.034 0.000 2.337 527 H HA -0.214 4.342 4.556 -0.001 0.000 0.288 527 H C 2.062 177.464 175.328 0.123 0.000 1.117 527 H CA 1.833 57.902 56.048 0.036 0.000 1.205 527 H CB -0.026 29.750 29.762 0.023 0.000 1.353 527 H HN 0.086 nan 8.280 nan 0.000 0.480 528 L N 1.102 122.410 121.223 0.141 0.000 2.156 528 L HA -0.045 4.295 4.340 -0.001 0.000 0.208 528 L C 2.635 179.593 176.870 0.146 0.000 1.095 528 L CA 1.468 56.377 54.840 0.115 0.000 0.770 528 L CB -0.730 41.406 42.059 0.129 0.000 0.914 528 L HN 0.183 nan 8.230 nan 0.000 0.439 529 R N -1.716 118.855 120.500 0.119 0.000 2.081 529 R HA -0.236 4.104 4.340 -0.001 0.000 0.235 529 R C 2.371 178.739 176.300 0.113 0.000 1.131 529 R CA 1.556 57.713 56.100 0.096 0.000 0.960 529 R CB -0.307 30.029 30.300 0.059 0.000 0.856 529 R HN 0.565 nan 8.270 nan 0.000 0.436 530 H N 0.457 119.559 119.070 0.054 0.000 2.253 530 H HA -0.132 4.424 4.556 -0.001 0.000 0.296 530 H C 1.945 177.295 175.328 0.036 0.000 1.074 530 H CA 2.316 58.395 56.048 0.053 0.000 1.263 530 H CB -0.483 29.318 29.762 0.064 0.000 1.363 530 H HN 0.138 nan 8.280 nan 0.000 0.489 531 L N -0.440 120.751 121.223 -0.054 0.000 2.051 531 L HA -0.263 4.076 4.340 -0.001 0.000 0.214 531 L C 2.825 179.378 176.870 -0.527 0.000 1.076 531 L CA 1.916 56.596 54.840 -0.267 0.000 0.758 531 L CB -0.395 41.613 42.059 -0.085 0.000 0.890 531 L HN 0.444 nan 8.230 nan 0.000 0.433 532 M N -1.978 117.454 119.600 -0.279 0.000 2.229 532 M HA -0.221 4.259 4.480 -0.001 0.000 0.264 532 M C 2.322 178.501 176.300 -0.202 0.000 1.063 532 M CA 1.345 56.507 55.300 -0.230 0.000 1.114 532 M CB -0.513 32.126 32.600 0.065 0.000 1.387 532 M HN 0.348 nan 8.290 nan 0.000 0.420 533 H N -0.098 118.842 119.070 -0.217 0.000 2.276 533 H HA -0.114 4.442 4.556 -0.001 0.000 0.301 533 H C 1.652 176.840 175.328 -0.234 0.000 1.073 533 H CA 2.104 58.044 56.048 -0.180 0.000 1.311 533 H CB -0.105 29.570 29.762 -0.145 0.000 1.379 533 H HN 0.213 nan 8.280 nan 0.000 0.494 534 T N 1.406 115.799 114.554 -0.268 0.000 2.493 534 T HA -0.305 4.045 4.350 -0.001 0.000 0.256 534 T C 2.151 176.662 174.700 -0.314 0.000 1.195 534 T CA 2.361 64.287 62.100 -0.289 0.000 1.183 534 T CB -1.108 67.554 68.868 -0.344 0.000 0.863 534 T HN 0.570 nan 8.240 nan 0.000 0.418 535 A N 1.212 123.794 122.820 -0.396 0.000 2.001 535 A HA -0.314 4.006 4.320 -0.001 0.000 0.224 535 A C 2.162 179.614 177.584 -0.220 0.000 1.203 535 A CA 2.682 54.513 52.037 -0.343 0.000 0.667 535 A CB -0.665 17.988 19.000 -0.579 0.000 0.823 535 A HN 0.421 nan 8.150 nan 0.000 0.473 536 K N -1.131 119.111 120.400 -0.263 0.000 2.116 536 K HA 0.053 4.372 4.320 -0.001 0.000 0.203 536 K C 2.046 178.505 176.600 -0.235 0.000 1.052 536 K CA 1.371 57.525 56.287 -0.222 0.000 0.952 536 K CB -0.257 32.093 32.500 -0.250 0.000 0.729 536 K HN 0.477 nan 8.250 nan 0.000 0.446 537 M N 0.523 119.935 119.600 -0.313 0.000 2.064 537 M HA -0.077 4.403 4.480 -0.001 0.000 0.260 537 M C 1.253 177.466 176.300 -0.145 0.000 1.073 537 M CA 1.392 56.555 55.300 -0.228 0.000 1.124 537 M CB -1.186 31.283 32.600 -0.218 0.000 1.326 537 M HN 0.041 nan 8.290 nan 0.000 0.410 538 N N 0.648 119.265 118.700 -0.138 0.000 2.651 538 N HA -0.137 4.603 4.740 -0.001 0.000 0.193 538 N C 1.484 176.940 175.510 -0.090 0.000 1.149 538 N CA 0.637 53.629 53.050 -0.098 0.000 0.933 538 N CB -0.540 37.895 38.487 -0.087 0.000 0.974 538 N HN 0.351 nan 8.380 nan 0.000 0.448 539 R N 0.572 121.012 120.500 -0.100 0.000 2.254 539 R HA 0.225 4.565 4.340 -0.001 0.000 0.195 539 R C 0.562 176.805 176.300 -0.095 0.000 0.957 539 R CA 0.309 56.357 56.100 -0.086 0.000 1.024 539 R CB 0.065 30.325 30.300 -0.068 0.000 0.952 539 R HN 0.044 nan 8.270 nan 0.000 0.484 540 A N 2.245 125.010 122.820 -0.093 0.000 1.973 540 A HA -0.223 4.097 4.320 -0.001 0.000 0.259 540 A C 0.623 178.155 177.584 -0.087 0.000 1.242 540 A CA 1.182 53.169 52.037 -0.083 0.000 0.825 540 A CB -2.001 16.952 19.000 -0.078 0.000 1.049 540 A HN 0.663 nan 8.150 nan 0.000 0.339 541 T N -3.188 111.319 114.554 -0.077 0.000 2.595 541 T HA 0.342 4.691 4.350 -0.001 0.000 0.339 541 T C 1.247 175.910 174.700 -0.062 0.000 1.059 541 T CA 0.173 62.230 62.100 -0.071 0.000 1.035 541 T CB 0.732 69.578 68.868 -0.036 0.000 1.003 541 T HN 1.488 nan 8.240 nan 0.000 0.540 542 A N 0.084 122.875 122.820 -0.049 0.000 2.345 542 A HA 0.281 4.600 4.320 -0.001 0.000 0.225 542 A C 2.353 179.927 177.584 -0.016 0.000 1.243 542 A CA 0.534 52.548 52.037 -0.038 0.000 0.875 542 A CB -0.981 17.996 19.000 -0.037 0.000 0.929 542 A HN 1.039 nan 8.150 nan 0.000 0.502 543 S N -0.567 115.127 115.700 -0.011 0.000 2.419 543 S HA -0.204 4.266 4.470 -0.001 0.000 0.235 543 S C 1.919 176.515 174.600 -0.008 0.000 1.019 543 S CA 2.158 60.356 58.200 -0.004 0.000 0.982 543 S CB -0.974 62.224 63.200 -0.003 0.000 0.789 543 S HN 0.547 nan 8.310 nan 0.000 0.490 544 T N 1.232 115.777 114.554 -0.015 0.000 2.668 544 T HA 0.221 4.570 4.350 -0.001 0.000 0.262 544 T C 0.698 175.390 174.700 -0.013 0.000 1.045 544 T CA 1.252 63.343 62.100 -0.015 0.000 1.152 544 T CB -0.613 68.242 68.868 -0.022 0.000 0.864 544 T HN 0.703 nan 8.240 nan 0.000 0.419 545 A N -0.396 122.413 122.820 -0.017 0.000 2.893 545 A HA 0.640 4.960 4.320 -0.001 0.000 0.333 545 A C 0.545 178.120 177.584 -0.014 0.000 1.152 545 A CA 0.034 52.062 52.037 -0.015 0.000 0.782 545 A CB -0.041 18.949 19.000 -0.018 0.000 1.108 545 A HN 1.240 nan 8.150 nan 0.000 0.469 546 G N 1.546 110.342 108.800 -0.006 0.000 2.932 546 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.180 546 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.180 546 G C 0.370 175.276 174.900 0.010 0.000 1.072 546 G CA -0.022 45.078 45.100 0.001 0.000 0.997 546 G HN 0.535 nan 8.290 nan 0.000 0.541 547 N N -0.193 118.513 118.700 0.010 0.000 2.513 547 N HA -0.091 4.649 4.740 -0.001 0.000 0.187 547 N C 1.682 177.208 175.510 0.026 0.000 1.056 547 N CA 1.137 54.196 53.050 0.014 0.000 0.907 547 N CB 0.160 38.652 38.487 0.008 0.000 0.954 547 N HN 0.665 nan 8.380 nan 0.000 0.445 548 E N 0.057 120.277 120.200 0.034 0.000 2.510 548 E HA -0.076 4.273 4.350 -0.001 0.000 0.202 548 E C 1.428 178.087 176.600 0.098 0.000 1.072 548 E CA 0.293 56.717 56.400 0.040 0.000 0.883 548 E CB 0.100 29.826 29.700 0.044 0.000 0.818 548 E HN 0.170 nan 8.360 nan 0.000 0.548 549 R N -0.762 119.818 120.500 0.134 0.000 1.909 549 R HA 0.172 4.512 4.340 -0.001 0.000 0.181 549 R C 2.168 178.561 176.300 0.155 0.000 1.604 549 R CA 0.906 57.172 56.100 0.276 0.000 1.298 549 R CB -1.093 29.274 30.300 0.111 0.000 0.937 549 R HN 0.136 nan 8.270 nan 0.000 0.490 550 S N 0.794 116.539 115.700 0.075 0.000 2.390 550 S HA -0.202 4.268 4.470 -0.001 0.000 0.234 550 S C 1.601 176.213 174.600 0.019 0.000 1.063 550 S CA 2.517 60.740 58.200 0.039 0.000 1.108 550 S CB -0.416 62.793 63.200 0.015 0.000 0.975 550 S HN 0.619 nan 8.310 nan 0.000 0.442 551 S N -0.499 115.205 115.700 0.007 0.000 2.786 551 S HA 0.241 4.711 4.470 -0.001 0.000 0.223 551 S C 1.142 175.707 174.600 -0.058 0.000 0.956 551 S CA -0.093 58.097 58.200 -0.016 0.000 0.961 551 S CB -0.032 63.162 63.200 -0.010 0.000 0.784 551 S HN 0.303 nan 8.310 nan 0.000 0.519 552 R N 1.065 121.512 120.500 -0.088 0.000 2.549 552 R HA 0.268 4.607 4.340 -0.001 0.000 0.399 552 R C -0.306 175.785 176.300 -0.349 0.000 0.964 552 R CA 0.329 56.306 56.100 -0.206 0.000 1.173 552 R CB 0.792 30.961 30.300 -0.219 0.000 1.535 552 R HN 0.589 nan 8.270 nan 0.000 0.551 553 S N -0.685 114.881 115.700 -0.224 0.000 2.638 553 S HA 0.586 5.056 4.470 -0.001 0.000 0.302 553 S C -0.500 174.016 174.600 -0.139 0.000 1.096 553 S CA -0.736 57.330 58.200 -0.224 0.000 0.953 553 S CB 2.076 65.307 63.200 0.052 0.000 1.107 553 S HN 0.096 nan 8.310 nan 0.000 0.503 554 H N 0.453 119.558 119.070 0.060 0.000 2.463 554 H HA 0.693 5.249 4.556 -0.001 0.000 0.332 554 H C -0.325 175.063 175.328 0.099 0.000 1.127 554 H CA -0.505 55.590 56.048 0.077 0.000 1.238 554 H CB 1.573 31.385 29.762 0.084 0.000 1.478 554 H HN 0.903 nan 8.280 nan 0.000 0.499 555 A N 3.790 126.748 122.820 0.231 0.000 2.508 555 A HA 0.411 4.731 4.320 -0.001 0.000 0.336 555 A C -0.459 177.205 177.584 0.133 0.000 1.360 555 A CA -0.633 51.503 52.037 0.166 0.000 0.841 555 A CB -0.074 19.006 19.000 0.132 0.000 1.136 555 A HN 0.394 nan 8.150 nan 0.000 0.489 556 V N 2.814 122.800 119.914 0.120 0.000 2.368 556 V HA 0.339 4.459 4.120 -0.001 0.000 0.266 556 V C 0.399 176.495 176.094 0.003 0.000 1.045 556 V CA 0.045 62.380 62.300 0.057 0.000 0.899 556 V CB 0.953 32.806 31.823 0.050 0.000 1.006 556 V HN 0.785 nan 8.190 nan 0.000 0.470 557 T N 5.906 120.422 114.554 -0.063 0.000 2.794 557 T HA 0.499 4.849 4.350 -0.001 0.000 0.280 557 T C -0.283 174.265 174.700 -0.252 0.000 0.987 557 T CA -0.582 61.378 62.100 -0.233 0.000 0.993 557 T CB 1.093 69.845 68.868 -0.193 0.000 0.939 557 T HN 0.725 nan 8.240 nan 0.000 0.449 558 K N 4.050 124.242 120.400 -0.346 0.000 2.578 558 K HA 0.507 4.827 4.320 -0.001 0.000 0.250 558 K C -1.558 174.895 176.600 -0.246 0.000 0.955 558 K CA -0.659 55.488 56.287 -0.233 0.000 0.825 558 K CB 0.896 33.305 32.500 -0.152 0.000 1.151 558 K HN 0.480 nan 8.250 nan 0.000 0.432 559 L N 3.616 124.726 121.223 -0.189 0.000 2.287 559 L HA 0.434 4.774 4.340 -0.001 0.000 0.287 559 L C -0.318 176.487 176.870 -0.109 0.000 1.022 559 L CA -0.686 54.063 54.840 -0.151 0.000 0.814 559 L CB 1.662 43.639 42.059 -0.137 0.000 1.217 559 L HN 0.694 nan 8.230 nan 0.000 0.420 560 E N 4.399 124.550 120.200 -0.082 0.000 2.133 560 E HA 0.485 4.834 4.350 -0.001 0.000 0.274 560 E C -1.358 175.214 176.600 -0.046 0.000 0.930 560 E CA -0.641 55.725 56.400 -0.056 0.000 0.770 560 E CB 1.207 30.888 29.700 -0.031 0.000 1.104 560 E HN 0.507 nan 8.360 nan 0.000 0.403 561 L N 6.324 127.517 121.223 -0.050 0.000 2.272 561 L HA 0.479 4.819 4.340 -0.001 0.000 0.289 561 L C -0.477 176.442 176.870 0.083 0.000 1.032 561 L CA -0.652 54.172 54.840 -0.027 0.000 0.810 561 L CB 0.878 42.840 42.059 -0.161 0.000 1.205 561 L HN 0.531 nan 8.230 nan 0.000 0.422 562 I N 2.603 123.263 120.570 0.150 0.000 2.418 562 I HA 0.549 4.719 4.170 -0.001 0.000 0.287 562 I C 0.383 176.537 176.117 0.062 0.000 1.008 562 I CA -0.331 61.034 61.300 0.109 0.000 1.104 562 I CB 1.906 39.938 38.000 0.054 0.000 1.264 562 I HN 0.593 nan 8.210 nan 0.000 0.438 563 G N 5.540 114.264 108.800 -0.125 0.000 2.470 563 G HA2 0.744 4.703 3.960 -0.001 0.000 0.320 563 G HA3 0.744 4.703 3.960 -0.001 0.000 0.320 563 G C -0.798 174.097 174.900 -0.009 0.000 1.245 563 G CA -0.697 44.004 45.100 -0.666 0.000 0.935 563 G HN 0.525 nan 8.290 nan 0.000 0.476 564 R N 0.884 121.413 120.500 0.048 0.000 2.513 564 R HA 0.311 4.651 4.340 -0.001 0.000 0.301 564 R C -1.160 175.133 176.300 -0.011 0.000 0.968 564 R CA -0.820 55.331 56.100 0.086 0.000 0.872 564 R CB 2.319 32.623 30.300 0.007 0.000 1.177 564 R HN 0.710 nan 8.270 nan 0.000 0.444 565 H N 1.907 120.718 119.070 -0.430 0.000 2.638 565 H HA 0.434 4.990 4.556 -0.000 0.000 0.303 565 H C -0.784 174.285 175.328 -0.431 0.000 1.034 565 H CA -0.552 55.064 56.048 -0.720 0.000 1.225 565 H CB 1.093 29.976 29.762 -1.466 0.000 1.394 565 H HN 0.761 nan 8.280 nan 0.000 0.477 566 A N 3.627 126.255 122.820 -0.319 0.000 2.304 566 A HA 0.184 4.504 4.320 -0.001 0.000 0.271 566 A C 0.570 177.856 177.584 -0.496 0.000 1.091 566 A CA -0.207 51.643 52.037 -0.312 0.000 0.812 566 A CB 0.300 19.197 19.000 -0.173 0.000 1.056 566 A HN 1.016 nan 8.150 nan 0.000 0.489 567 E N -0.879 119.096 120.200 -0.376 0.000 2.340 567 E HA -0.250 4.099 4.350 -0.001 0.000 0.240 567 E C 0.069 176.328 176.600 -0.569 0.000 1.154 567 E CA 1.215 57.389 56.400 -0.377 0.000 0.717 567 E CB -0.762 28.747 29.700 -0.319 0.000 1.250 567 E HN 0.792 nan 8.360 nan 0.000 0.386 568 K N -0.743 119.335 120.400 -0.537 0.000 1.429 568 K HA -0.023 4.297 4.320 -0.001 0.000 0.089 568 K C -0.011 176.367 176.600 -0.369 0.000 2.304 568 K CA 0.963 56.908 56.287 -0.570 0.000 1.024 568 K CB -0.132 31.729 32.500 -1.065 0.000 2.538 568 K HN 0.258 nan 8.250 nan 0.000 0.354 569 Q N 0.057 119.657 119.800 -0.333 0.000 0.810 569 Q HA -0.224 4.116 4.340 -0.001 0.000 0.292 569 Q C -0.931 174.988 176.000 -0.136 0.000 1.066 569 Q CA 1.840 57.532 55.803 -0.186 0.000 0.535 569 Q CB -1.403 27.265 28.738 -0.118 0.000 4.988 569 Q HN 0.399 nan 8.270 nan 0.000 0.378 570 E N -0.010 120.173 120.200 -0.028 0.000 7.535 570 E HA -0.152 4.198 4.350 -0.001 0.000 0.448 570 E C -0.690 176.008 176.600 0.162 0.000 0.360 570 E CA 0.934 57.384 56.400 0.083 0.000 0.661 570 E CB -0.595 29.194 29.700 0.148 0.000 0.961 570 E HN 0.418 nan 8.360 nan 0.000 0.270 571 I N -0.832 119.869 120.570 0.219 0.000 2.957 571 I HA 0.731 4.900 4.170 -0.001 0.000 0.310 571 I C -0.289 175.990 176.117 0.271 0.000 1.063 571 I CA -0.906 60.561 61.300 0.278 0.000 1.033 571 I CB 2.358 40.434 38.000 0.126 0.000 1.230 571 I HN 0.236 nan 8.210 nan 0.000 0.447 572 S N 2.530 118.345 115.700 0.192 0.000 2.640 572 S HA 0.641 5.110 4.470 -0.001 0.000 0.320 572 S C -0.858 173.765 174.600 0.038 0.000 1.097 572 S CA -0.441 57.777 58.200 0.031 0.000 1.092 572 S CB 1.032 64.117 63.200 -0.192 0.000 0.988 572 S HN 0.431 nan 8.310 nan 0.000 0.470 573 V N 4.464 124.385 119.914 0.011 0.000 2.378 573 V HA 0.838 4.957 4.120 -0.001 0.000 0.288 573 V C 0.596 176.677 176.094 -0.022 0.000 1.016 573 V CA -0.355 61.949 62.300 0.006 0.000 0.840 573 V CB 1.197 33.019 31.823 -0.001 0.000 0.994 573 V HN 0.906 nan 8.190 nan 0.000 0.431 574 G N 2.774 111.565 108.800 -0.016 0.000 2.696 574 G HA2 0.728 4.688 3.960 -0.001 0.000 0.295 574 G HA3 0.728 4.688 3.960 -0.001 0.000 0.295 574 G C -0.895 173.981 174.900 -0.041 0.000 1.398 574 G CA -0.319 44.763 45.100 -0.030 0.000 0.920 574 G HN 0.851 nan 8.290 nan 0.000 0.492 575 S N -0.131 115.544 115.700 -0.041 0.000 2.570 575 S HA 0.795 5.265 4.470 -0.001 0.000 0.286 575 S C -0.779 173.782 174.600 -0.065 0.000 1.099 575 S CA -0.802 57.364 58.200 -0.058 0.000 0.913 575 S CB 1.784 64.952 63.200 -0.053 0.000 1.085 575 S HN 0.594 nan 8.310 nan 0.000 0.480 576 I N 2.580 123.099 120.570 -0.086 0.000 2.389 576 I HA 0.388 4.558 4.170 -0.001 0.000 0.288 576 I C -0.664 175.386 176.117 -0.113 0.000 0.999 576 I CA -0.743 60.502 61.300 -0.091 0.000 1.129 576 I CB 1.574 39.522 38.000 -0.088 0.000 1.288 576 I HN 0.616 nan 8.210 nan 0.000 0.444 577 N N 8.104 126.726 118.700 -0.131 0.000 2.564 577 N HA 0.389 5.129 4.740 -0.001 0.000 0.248 577 N C -0.921 174.478 175.510 -0.186 0.000 0.986 577 N CA -0.440 52.518 53.050 -0.152 0.000 0.921 577 N CB 2.114 40.510 38.487 -0.152 0.000 1.136 577 N HN 0.442 nan 8.380 nan 0.000 0.509 578 L N 2.277 123.418 121.223 -0.137 0.000 2.282 578 L HA 0.345 4.685 4.340 -0.001 0.000 0.287 578 L C -0.029 176.804 176.870 -0.063 0.000 1.075 578 L CA -0.623 54.158 54.840 -0.099 0.000 0.839 578 L CB 0.726 42.749 42.059 -0.060 0.000 1.219 578 L HN 0.048 nan 8.230 nan 0.000 0.434 579 V N 2.176 122.049 119.914 -0.069 0.000 2.333 579 V HA 0.144 4.263 4.120 -0.001 0.000 0.274 579 V C 0.001 176.185 176.094 0.150 0.000 1.028 579 V CA -0.454 61.883 62.300 0.061 0.000 0.851 579 V CB 1.504 33.423 31.823 0.161 0.000 1.000 579 V HN 0.576 nan 8.190 nan 0.000 0.456 580 D N 5.716 126.199 120.400 0.138 0.000 2.500 580 D HA 0.263 4.902 4.640 -0.001 0.000 0.219 580 D C 0.261 176.670 176.300 0.182 0.000 1.137 580 D CA -0.151 53.934 54.000 0.143 0.000 0.946 580 D CB 0.376 41.238 40.800 0.104 0.000 1.022 580 D HN 0.386 nan 8.370 nan 0.000 0.518 581 L N 1.443 122.794 121.223 0.214 0.000 2.483 581 L HA 0.172 4.512 4.340 -0.001 0.000 0.277 581 L C 1.099 178.094 176.870 0.209 0.000 1.248 581 L CA -0.381 54.607 54.840 0.246 0.000 0.825 581 L CB 0.348 42.517 42.059 0.182 0.000 1.096 581 L HN 0.335 nan 8.230 nan 0.000 0.512 582 A N 1.140 124.126 122.820 0.276 0.000 2.302 582 A HA 0.529 4.849 4.320 -0.001 0.000 0.285 582 A C 0.491 178.039 177.584 -0.060 0.000 1.105 582 A CA -0.000 52.052 52.037 0.025 0.000 0.816 582 A CB 0.492 19.371 19.000 -0.203 0.000 1.067 582 A HN 0.807 nan 8.150 nan 0.000 0.489 583 G N 0.147 108.893 108.800 -0.090 0.000 2.349 583 G HA2 0.248 4.208 3.960 -0.001 0.000 0.232 583 G HA3 0.248 4.208 3.960 -0.001 0.000 0.232 583 G C 1.017 175.800 174.900 -0.195 0.000 1.240 583 G CA 0.440 45.464 45.100 -0.127 0.000 0.870 583 G HN 1.535 nan 8.290 nan 0.000 0.528 584 S N 0.475 116.008 115.700 -0.279 0.000 2.524 584 S HA 0.018 4.488 4.470 -0.001 0.000 0.216 584 S C 0.970 175.470 174.600 -0.166 0.000 0.987 584 S CA 0.426 58.425 58.200 -0.336 0.000 0.909 584 S CB -0.079 62.749 63.200 -0.619 0.000 0.781 584 S HN 0.816 nan 8.310 nan 0.000 0.521 585 E N 2.596 122.732 120.200 -0.106 0.000 2.608 585 E HA 0.058 4.407 4.350 -0.001 0.000 0.259 585 E C 0.139 176.710 176.600 -0.049 0.000 0.951 585 E CA 0.104 56.471 56.400 -0.054 0.000 0.945 585 E CB 0.258 29.940 29.700 -0.031 0.000 0.916 585 E HN 0.154 nan 8.360 nan 0.000 0.477 600 N N 0.934 119.589 118.700 -0.074 0.000 2.203 600 N HA 0.075 4.814 4.740 -0.001 0.000 0.207 600 N C 1.396 176.901 175.510 -0.008 0.000 1.130 600 N CA -0.099 52.927 53.050 -0.039 0.000 0.861 600 N CB 0.817 39.279 38.487 -0.042 0.000 1.005 600 N HN 0.475 nan 8.380 nan 0.000 0.507 601 R N 1.009 121.507 120.500 -0.005 0.000 2.083 601 R HA 0.012 4.351 4.340 -0.001 0.000 0.237 601 R C 1.917 178.240 176.300 0.039 0.000 1.137 601 R CA 1.853 57.961 56.100 0.014 0.000 0.951 601 R CB -0.306 30.003 30.300 0.016 0.000 0.851 601 R HN -0.032 nan 8.270 nan 0.000 0.434 602 S N 0.022 115.774 115.700 0.086 0.000 2.317 602 S HA -0.032 4.437 4.470 -0.001 0.000 0.212 602 S C 1.583 176.229 174.600 0.076 0.000 1.030 602 S CA 0.749 59.024 58.200 0.125 0.000 0.970 602 S CB -0.586 62.789 63.200 0.291 0.000 0.928 602 S HN 0.253 nan 8.310 nan 0.000 0.451 603 L N 2.081 123.387 121.223 0.139 0.000 2.085 603 L HA -0.182 4.158 4.340 -0.001 0.000 0.218 603 L C 2.412 179.266 176.870 -0.027 0.000 1.080 603 L CA 2.075 56.942 54.840 0.045 0.000 0.776 603 L CB -1.267 40.818 42.059 0.044 0.000 0.891 603 L HN 0.357 nan 8.230 nan 0.000 0.437 604 S N -1.573 114.114 115.700 -0.021 0.000 2.345 604 S HA -0.150 4.320 4.470 -0.001 0.000 0.219 604 S C 1.880 176.454 174.600 -0.043 0.000 1.031 604 S CA 0.973 59.149 58.200 -0.040 0.000 0.984 604 S CB -0.249 62.938 63.200 -0.022 0.000 0.874 604 S HN 0.518 nan 8.310 nan 0.000 0.451 605 E N 1.580 121.768 120.200 -0.021 0.000 2.049 605 E HA -0.139 4.210 4.350 -0.001 0.000 0.198 605 E C 2.110 178.690 176.600 -0.034 0.000 1.007 605 E CA 1.011 57.401 56.400 -0.017 0.000 0.809 605 E CB -0.867 28.837 29.700 0.006 0.000 0.749 605 E HN 0.433 nan 8.360 nan 0.000 0.450 606 L N 1.314 122.503 121.223 -0.057 0.000 1.997 606 L HA -0.254 4.085 4.340 -0.001 0.000 0.216 606 L C 2.120 178.923 176.870 -0.112 0.000 1.074 606 L CA 2.290 57.063 54.840 -0.111 0.000 0.763 606 L CB -1.340 40.595 42.059 -0.206 0.000 0.890 606 L HN 0.169 nan 8.230 nan 0.000 0.434 607 T N 0.904 115.365 114.554 -0.155 0.000 2.624 607 T HA -0.202 4.148 4.350 -0.001 0.000 0.268 607 T C 1.675 176.423 174.700 0.080 0.000 1.041 607 T CA 1.807 63.820 62.100 -0.146 0.000 1.159 607 T CB -0.225 68.444 68.868 -0.332 0.000 0.863 607 T HN 0.451 nan 8.240 nan 0.000 0.434 608 N N 0.842 119.552 118.700 0.018 0.000 2.007 608 N HA -0.107 4.633 4.740 -0.001 0.000 0.197 608 N C 2.062 177.576 175.510 0.006 0.000 1.050 608 N CA 1.221 54.284 53.050 0.021 0.000 0.856 608 N CB -1.094 37.385 38.487 -0.012 0.000 1.050 608 N HN 0.200 nan 8.380 nan 0.000 0.423 609 V N 2.909 122.807 119.914 -0.025 0.000 2.250 609 V HA -0.273 3.846 4.120 -0.001 0.000 0.253 609 V C 2.462 178.556 176.094 -0.000 0.000 1.065 609 V CA 1.449 63.719 62.300 -0.051 0.000 1.039 609 V CB -0.551 31.257 31.823 -0.023 0.000 0.647 609 V HN 0.232 nan 8.190 nan 0.000 0.446 610 I N -0.329 120.264 120.570 0.039 0.000 2.044 610 I HA -0.315 3.854 4.170 -0.001 0.000 0.234 610 I C 2.468 178.589 176.117 0.007 0.000 1.031 610 I CA 2.235 63.565 61.300 0.051 0.000 1.305 610 I CB -1.273 36.801 38.000 0.124 0.000 1.026 610 I HN 0.289 nan 8.210 nan 0.000 0.392 611 L N 0.763 121.994 121.223 0.013 0.000 2.051 611 L HA -0.262 4.077 4.340 -0.001 0.000 0.214 611 L C 2.824 179.672 176.870 -0.037 0.000 1.076 611 L CA 1.643 56.457 54.840 -0.042 0.000 0.758 611 L CB -0.918 41.136 42.059 -0.008 0.000 0.890 611 L HN 0.326 nan 8.230 nan 0.000 0.433 612 A N 0.007 122.811 122.820 -0.026 0.000 1.986 612 A HA -0.178 4.142 4.320 -0.001 0.000 0.220 612 A C 2.272 179.832 177.584 -0.040 0.000 1.171 612 A CA 1.642 53.654 52.037 -0.041 0.000 0.640 612 A CB -0.614 18.345 19.000 -0.067 0.000 0.811 612 A HN 0.407 nan 8.150 nan 0.000 0.451 613 L N -1.007 120.200 121.223 -0.027 0.000 2.023 613 L HA -0.098 4.241 4.340 -0.001 0.000 0.205 613 L C 2.378 179.232 176.870 -0.025 0.000 1.073 613 L CA 0.896 55.730 54.840 -0.010 0.000 0.745 613 L CB -0.596 41.477 42.059 0.025 0.000 0.900 613 L HN 0.330 nan 8.230 nan 0.000 0.435 614 L N -0.273 120.924 121.223 -0.044 0.000 2.351 614 L HA -0.245 4.094 4.340 -0.001 0.000 0.220 614 L C 1.892 178.730 176.870 -0.054 0.000 1.127 614 L CA 1.175 55.978 54.840 -0.061 0.000 0.786 614 L CB -0.454 41.548 42.059 -0.095 0.000 0.914 614 L HN 0.437 nan 8.230 nan 0.000 0.443 615 Q N -0.725 119.047 119.800 -0.046 0.000 2.220 615 Q HA 0.066 4.406 4.340 -0.001 0.000 0.205 615 Q C 0.054 176.033 176.000 -0.034 0.000 0.865 615 Q CA -0.336 55.443 55.803 -0.040 0.000 0.960 615 Q CB 0.548 29.263 28.738 -0.039 0.000 1.097 615 Q HN 0.117 nan 8.270 nan 0.000 0.493 616 K N 0.599 120.981 120.400 -0.030 0.000 2.960 616 K HA -0.255 4.065 4.320 -0.001 0.000 0.259 616 K C -0.055 176.526 176.600 -0.032 0.000 1.025 616 K CA 0.773 57.045 56.287 -0.026 0.000 0.756 616 K CB -1.875 30.610 32.500 -0.025 0.000 1.221 616 K HN 0.556 nan 8.250 nan 0.000 0.483 617 Q N 0.566 120.345 119.800 -0.034 0.000 2.354 617 Q HA -0.110 4.230 4.340 -0.001 0.000 0.310 617 Q C 0.813 176.783 176.000 -0.051 0.000 1.104 617 Q CA 0.602 56.383 55.803 -0.037 0.000 0.968 617 Q CB 0.603 29.319 28.738 -0.036 0.000 1.251 617 Q HN 0.073 nan 8.270 nan 0.000 0.411 618 D N 0.864 121.227 120.400 -0.063 0.000 2.084 618 D HA -0.110 4.530 4.640 -0.001 0.000 0.194 618 D C -0.101 176.067 176.300 -0.221 0.000 0.990 618 D CA 1.524 55.441 54.000 -0.137 0.000 0.826 618 D CB 0.114 40.834 40.800 -0.133 0.000 0.971 618 D HN 0.407 nan 8.370 nan 0.000 0.453 619 H N -0.227 118.818 119.070 -0.041 0.000 2.589 619 H HA 0.279 4.835 4.556 -0.001 0.000 0.335 619 H C -0.277 174.981 175.328 -0.117 0.000 1.019 619 H CA -0.639 55.375 56.048 -0.058 0.000 1.213 619 H CB 1.137 30.873 29.762 -0.044 0.000 1.472 619 H HN -0.087 nan 8.280 nan 0.000 0.508 620 I N 5.726 126.267 120.570 -0.048 0.000 2.336 620 I HA 0.156 4.326 4.170 -0.001 0.000 0.292 620 I C -1.750 174.147 176.117 -0.366 0.000 0.991 620 I CA -2.510 58.591 61.300 -0.332 0.000 1.227 620 I CB 1.350 38.922 38.000 -0.714 0.000 1.366 620 I HN 0.345 nan 8.210 nan 0.000 0.466 621 P HA 0.076 nan 4.420 nan 0.000 0.228 621 P C 0.699 177.921 177.300 -0.131 0.000 1.748 621 P CA -0.046 62.956 63.100 -0.164 0.000 0.909 621 P CB -0.294 31.343 31.700 -0.105 0.000 1.882 622 Y N 0.968 121.264 120.300 -0.007 0.000 2.193 622 Y HA -0.163 4.386 4.550 -0.000 0.000 0.285 622 Y C 2.243 178.116 175.900 -0.044 0.000 1.166 622 Y CA 0.934 59.032 58.100 -0.002 0.000 1.181 622 Y CB -0.277 38.191 38.460 0.015 0.000 0.976 622 Y HN 0.065 nan 8.280 nan 0.000 0.520 623 R N 0.434 120.938 120.500 0.006 0.000 2.449 623 R HA 0.008 4.348 4.340 -0.001 0.000 0.262 623 R C 0.575 176.850 176.300 -0.042 0.000 1.006 623 R CA -0.014 55.999 56.100 -0.146 0.000 1.104 623 R CB -0.223 29.872 30.300 -0.342 0.000 1.206 623 R HN 0.282 nan 8.270 nan 0.000 0.538 624 N N 0.068 118.769 118.700 0.001 0.000 2.353 624 N HA -0.032 4.707 4.740 -0.001 0.000 0.185 624 N C -0.416 175.114 175.510 0.034 0.000 1.098 624 N CA 0.134 53.187 53.050 0.005 0.000 0.872 624 N CB 0.655 39.135 38.487 -0.012 0.000 0.970 624 N HN 0.139 nan 8.380 nan 0.000 0.467 625 S N -1.945 113.796 115.700 0.069 0.000 2.570 625 S HA 0.418 4.887 4.470 -0.001 0.000 0.270 625 S C 0.344 175.022 174.600 0.130 0.000 1.149 625 S CA -0.721 57.530 58.200 0.086 0.000 0.837 625 S CB 1.588 64.831 63.200 0.073 0.000 1.124 625 S HN -0.246 nan 8.310 nan 0.000 0.465 626 K N 0.384 120.856 120.400 0.120 0.000 2.097 626 K HA 0.173 4.493 4.320 -0.001 0.000 0.206 626 K C 1.702 178.374 176.600 0.120 0.000 1.049 626 K CA 1.408 57.767 56.287 0.120 0.000 0.933 626 K CB -0.661 31.893 32.500 0.090 0.000 0.717 626 K HN 0.554 nan 8.250 nan 0.000 0.442 627 L N 0.478 121.772 121.223 0.119 0.000 2.023 627 L HA -0.114 4.226 4.340 -0.001 0.000 0.205 627 L C 2.026 178.969 176.870 0.122 0.000 1.073 627 L CA 2.278 57.171 54.840 0.089 0.000 0.745 627 L CB -1.194 40.861 42.059 -0.006 0.000 0.900 627 L HN 0.428 nan 8.230 nan 0.000 0.435 628 T N -4.283 110.356 114.554 0.141 0.000 2.977 628 T HA -0.258 4.092 4.350 -0.001 0.000 0.271 628 T C 1.851 176.722 174.700 0.285 0.000 1.105 628 T CA 1.719 63.946 62.100 0.212 0.000 1.116 628 T CB -0.809 68.175 68.868 0.194 0.000 0.878 628 T HN 0.644 nan 8.240 nan 0.000 0.509 629 H N -0.728 118.408 119.070 0.109 0.000 2.486 629 H HA 0.273 4.828 4.556 -0.001 0.000 0.287 629 H C 2.070 177.415 175.328 0.028 0.000 1.010 629 H CA 0.189 56.284 56.048 0.078 0.000 1.324 629 H CB 0.126 29.925 29.762 0.062 0.000 1.446 629 H HN 0.275 nan 8.280 nan 0.000 0.537 630 L N 0.857 122.123 121.223 0.071 0.000 2.072 630 L HA -0.072 4.268 4.340 -0.001 0.000 0.205 630 L C 1.725 178.598 176.870 0.006 0.000 1.079 630 L CA 1.403 56.226 54.840 -0.027 0.000 0.752 630 L CB -0.281 41.773 42.059 -0.009 0.000 0.906 630 L HN 0.307 nan 8.230 nan 0.000 0.436 631 L N -1.192 120.063 121.223 0.053 0.000 2.558 631 L HA -0.019 4.321 4.340 -0.001 0.000 0.225 631 L C 2.357 179.207 176.870 -0.033 0.000 1.128 631 L CA 0.383 55.249 54.840 0.044 0.000 0.868 631 L CB -0.420 41.725 42.059 0.142 0.000 1.006 631 L HN 0.410 nan 8.230 nan 0.000 0.454 632 M N 1.728 121.263 119.600 -0.109 0.000 2.152 632 M HA -0.240 4.240 4.480 -0.001 0.000 0.251 632 M C -0.705 175.303 176.300 -0.488 0.000 1.080 632 M CA 2.512 57.480 55.300 -0.554 0.000 1.079 632 M CB -0.884 31.466 32.600 -0.417 0.000 1.317 632 M HN 0.022 nan 8.290 nan 0.000 0.404 633 P HA 0.021 nan 4.420 nan 0.000 0.229 633 P C 0.546 177.794 177.300 -0.086 0.000 1.160 633 P CA 1.131 64.147 63.100 -0.139 0.000 0.777 633 P CB 0.035 31.690 31.700 -0.074 0.000 0.814 634 S N -0.674 114.988 115.700 -0.064 0.000 2.583 634 S HA 0.316 4.785 4.470 -0.001 0.000 0.239 634 S C 1.122 175.738 174.600 0.027 0.000 0.966 634 S CA -0.169 58.019 58.200 -0.020 0.000 0.973 634 S CB -0.404 62.778 63.200 -0.030 0.000 0.794 634 S HN 0.102 nan 8.310 nan 0.000 0.463 635 L N -0.398 120.841 121.223 0.026 0.000 3.174 635 L HA 0.328 4.667 4.340 -0.001 0.000 0.283 635 L C 1.612 178.559 176.870 0.128 0.000 1.187 635 L CA -0.225 54.691 54.840 0.127 0.000 1.018 635 L CB -0.156 42.051 42.059 0.248 0.000 1.433 635 L HN 0.359 nan 8.230 nan 0.000 0.593 636 G N 0.210 109.036 108.800 0.043 0.000 2.332 636 G HA2 0.117 4.077 3.960 -0.001 0.000 0.311 636 G HA3 0.117 4.077 3.960 -0.001 0.000 0.311 636 G C 1.095 176.043 174.900 0.080 0.000 1.392 636 G CA 0.368 45.507 45.100 0.064 0.000 1.110 636 G HN 0.235 nan 8.290 nan 0.000 0.594 637 G N 0.077 108.915 108.800 0.064 0.000 2.736 637 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.214 637 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.214 637 G C 1.619 176.564 174.900 0.075 0.000 1.327 637 G CA 1.149 46.285 45.100 0.061 0.000 0.818 637 G HN 0.536 nan 8.290 nan 0.000 0.611 638 N N 1.348 120.104 118.700 0.093 0.000 2.192 638 N HA -0.079 4.660 4.740 -0.001 0.000 0.188 638 N C 1.324 176.959 175.510 0.209 0.000 1.013 638 N CA 0.831 53.998 53.050 0.194 0.000 0.863 638 N CB -0.648 37.973 38.487 0.224 0.000 0.990 638 N HN 0.241 nan 8.380 nan 0.000 0.430 639 S N 1.142 116.925 115.700 0.139 0.000 2.631 639 S HA -0.062 4.407 4.470 -0.001 0.000 0.311 639 S C 0.423 175.064 174.600 0.068 0.000 1.254 639 S CA 0.560 58.823 58.200 0.104 0.000 1.039 639 S CB 0.297 63.537 63.200 0.066 0.000 0.753 639 S HN 0.198 nan 8.310 nan 0.000 0.494 640 K N 1.501 121.924 120.400 0.039 0.000 2.270 640 K HA 0.616 4.936 4.320 -0.001 0.000 0.255 640 K C -0.601 175.997 176.600 -0.003 0.000 0.936 640 K CA -0.338 55.946 56.287 -0.006 0.000 0.809 640 K CB 2.056 34.527 32.500 -0.048 0.000 1.131 640 K HN 0.482 nan 8.250 nan 0.000 0.427 641 T N 2.413 116.967 114.554 0.001 0.000 2.928 641 T HA 0.429 4.779 4.350 -0.001 0.000 0.296 641 T C -1.434 173.267 174.700 0.001 0.000 1.000 641 T CA -0.627 61.489 62.100 0.025 0.000 0.989 641 T CB 0.801 69.747 68.868 0.129 0.000 1.005 641 T HN 0.168 nan 8.240 nan 0.000 0.442 642 L N 3.595 124.812 121.223 -0.011 0.000 2.317 642 L HA 0.767 5.107 4.340 -0.001 0.000 0.281 642 L C -0.553 176.314 176.870 -0.005 0.000 1.024 642 L CA -0.589 54.215 54.840 -0.060 0.000 0.810 642 L CB 1.572 43.594 42.059 -0.062 0.000 1.240 642 L HN 0.626 nan 8.230 nan 0.000 0.427 643 M N 5.026 124.556 119.600 -0.117 0.000 2.053 643 M HA 0.465 4.944 4.480 -0.001 0.000 0.297 643 M C -1.796 174.472 176.300 -0.053 0.000 0.921 643 M CA -0.084 55.227 55.300 0.020 0.000 0.918 643 M CB 0.801 33.417 32.600 0.027 0.000 1.499 643 M HN 0.266 nan 8.290 nan 0.000 0.422 644 F N 5.463 125.561 119.950 0.247 0.000 2.405 644 F HA 0.529 5.056 4.527 -0.001 0.000 0.355 644 F C -0.021 175.896 175.800 0.196 0.000 1.121 644 F CA -0.697 57.428 58.000 0.208 0.000 1.112 644 F CB 0.946 40.031 39.000 0.141 0.000 1.126 644 F HN 0.346 nan 8.300 nan 0.000 0.481 645 I N 4.192 124.976 120.570 0.356 0.000 2.337 645 I HA 0.202 4.372 4.170 -0.001 0.000 0.285 645 I C -0.598 175.633 176.117 0.190 0.000 1.041 645 I CA -0.723 60.751 61.300 0.291 0.000 1.199 645 I CB 0.437 38.583 38.000 0.243 0.000 1.370 645 I HN 0.532 nan 8.210 nan 0.000 0.470 646 N N 5.098 123.911 118.700 0.188 0.000 2.513 646 N HA 0.628 5.368 4.740 -0.001 0.000 0.274 646 N C -0.329 175.219 175.510 0.063 0.000 1.189 646 N CA -0.366 52.729 53.050 0.075 0.000 0.975 646 N CB 1.805 40.326 38.487 0.057 0.000 1.157 646 N HN 0.417 nan 8.380 nan 0.000 0.465 647 V N -2.538 117.375 119.914 -0.002 0.000 3.147 647 V HA 0.678 4.798 4.120 -0.001 0.000 0.306 647 V C -0.551 175.532 176.094 -0.018 0.000 1.209 647 V CA -1.001 61.311 62.300 0.020 0.000 1.023 647 V CB 1.887 33.726 31.823 0.027 0.000 1.059 647 V HN 0.555 nan 8.190 nan 0.000 0.435 648 S N 2.958 118.691 115.700 0.054 0.000 2.508 648 S HA 0.583 5.053 4.470 -0.001 0.000 0.284 648 S C -2.323 172.301 174.600 0.040 0.000 1.192 648 S CA -1.037 57.152 58.200 -0.018 0.000 1.070 648 S CB 1.652 64.921 63.200 0.115 0.000 1.004 648 S HN 0.874 nan 8.310 nan 0.000 0.493 649 P HA 0.236 nan 4.420 nan 0.000 0.226 649 P C -1.047 176.216 177.300 -0.062 0.000 1.758 649 P CA 0.094 63.310 63.100 0.194 0.000 0.896 649 P CB -0.707 30.998 31.700 0.007 0.000 1.784 650 F N -0.481 119.673 119.950 0.339 0.000 2.540 650 F HA 0.296 4.823 4.527 -0.001 0.000 0.317 650 F C 1.875 177.780 175.800 0.175 0.000 1.104 650 F CA -1.090 57.030 58.000 0.200 0.000 0.913 650 F CB 2.046 41.136 39.000 0.151 0.000 1.170 650 F HN -0.179 nan 8.300 nan 0.000 0.450 651 Q N 2.011 122.012 119.800 0.334 0.000 2.045 651 Q HA -0.232 4.107 4.340 -0.001 0.000 0.206 651 Q C 1.798 177.934 176.000 0.225 0.000 0.991 651 Q CA 2.530 58.449 55.803 0.194 0.000 0.851 651 Q CB -0.259 28.524 28.738 0.075 0.000 0.911 651 Q HN 0.726 nan 8.270 nan 0.000 0.418 652 D N -1.590 118.922 120.400 0.186 0.000 2.350 652 D HA -0.116 4.524 4.640 -0.001 0.000 0.216 652 D C 1.102 177.519 176.300 0.195 0.000 0.968 652 D CA 1.024 55.115 54.000 0.151 0.000 0.894 652 D CB -0.410 40.436 40.800 0.077 0.000 0.909 652 D HN 0.386 nan 8.370 nan 0.000 0.520 653 C N -0.737 118.723 119.300 0.266 0.000 2.611 653 C HA 0.170 4.630 4.460 -0.001 0.000 0.282 653 C C 2.083 177.212 174.990 0.232 0.000 1.321 653 C CA -0.741 58.420 59.018 0.238 0.000 1.747 653 C CB -1.409 26.499 27.740 0.280 0.000 2.124 653 C HN 0.244 nan 8.230 nan 0.000 0.531 654 F N 2.728 122.763 119.950 0.142 0.000 2.184 654 F HA -0.439 4.087 4.527 -0.001 0.000 0.292 654 F C 2.492 178.362 175.800 0.117 0.000 1.154 654 F CA 2.618 60.684 58.000 0.111 0.000 1.288 654 F CB -0.837 38.197 39.000 0.058 0.000 0.915 654 F HN 0.262 nan 8.300 nan 0.000 0.540 655 Q N -0.659 119.248 119.800 0.177 0.000 2.268 655 Q HA -0.276 4.063 4.340 -0.001 0.000 0.213 655 Q C 2.120 178.090 176.000 -0.049 0.000 0.995 655 Q CA 2.009 57.838 55.803 0.042 0.000 0.901 655 Q CB -0.311 28.547 28.738 0.199 0.000 0.921 655 Q HN 0.595 nan 8.270 nan 0.000 0.421 656 E N -0.349 119.853 120.200 0.004 0.000 2.042 656 E HA -0.028 4.321 4.350 -0.001 0.000 0.189 656 E C 2.161 178.756 176.600 -0.007 0.000 0.974 656 E CA 0.565 56.974 56.400 0.015 0.000 0.806 656 E CB -0.123 29.606 29.700 0.049 0.000 0.769 656 E HN 0.148 nan 8.360 nan 0.000 0.451 657 S N 1.081 116.782 115.700 0.002 0.000 2.423 657 S HA -0.178 4.292 4.470 -0.001 0.000 0.238 657 S C 2.213 176.784 174.600 -0.047 0.000 1.028 657 S CA 1.481 59.703 58.200 0.037 0.000 1.000 657 S CB -0.404 62.889 63.200 0.155 0.000 0.797 657 S HN 0.321 nan 8.310 nan 0.000 0.487 658 V N -0.166 119.649 119.914 -0.165 0.000 2.407 658 V HA -0.016 4.104 4.120 -0.001 0.000 0.245 658 V C 1.823 177.882 176.094 -0.059 0.000 1.041 658 V CA 1.323 63.564 62.300 -0.099 0.000 1.040 658 V CB -0.692 31.051 31.823 -0.134 0.000 0.671 658 V HN 0.289 nan 8.190 nan 0.000 0.455 659 K N 1.333 121.720 120.400 -0.021 0.000 2.063 659 K HA -0.100 4.219 4.320 -0.001 0.000 0.208 659 K C 2.460 179.092 176.600 0.053 0.000 1.048 659 K CA 1.903 58.210 56.287 0.034 0.000 0.928 659 K CB -0.466 32.060 32.500 0.043 0.000 0.713 659 K HN 0.545 nan 8.250 nan 0.000 0.442 660 S N 1.515 117.251 115.700 0.059 0.000 2.359 660 S HA -0.116 4.354 4.470 -0.001 0.000 0.224 660 S C 1.890 176.516 174.600 0.043 0.000 1.035 660 S CA 1.225 59.518 58.200 0.154 0.000 1.018 660 S CB -0.293 63.010 63.200 0.171 0.000 0.876 660 S HN 0.205 nan 8.310 nan 0.000 0.448 661 L N 0.736 121.823 121.223 -0.228 0.000 2.291 661 L HA 0.006 4.346 4.340 -0.001 0.000 0.214 661 L C 2.609 179.115 176.870 -0.607 0.000 1.120 661 L CA 0.784 55.222 54.840 -0.670 0.000 0.799 661 L CB -0.448 40.519 42.059 -1.819 0.000 0.925 661 L HN 0.215 nan 8.230 nan 0.000 0.446 662 R N -0.459 119.917 120.500 -0.206 0.000 2.075 662 R HA -0.158 4.182 4.340 -0.001 0.000 0.232 662 R C 2.292 178.632 176.300 0.066 0.000 1.126 662 R CA 1.388 57.543 56.100 0.092 0.000 0.963 662 R CB -0.439 29.951 30.300 0.151 0.000 0.858 662 R HN 0.188 nan 8.270 nan 0.000 0.435 663 F N 1.731 121.630 119.950 -0.086 0.000 2.126 663 F HA -0.189 4.337 4.527 -0.001 0.000 0.299 663 F C 2.219 177.931 175.800 -0.147 0.000 1.096 663 F CA 1.367 59.299 58.000 -0.114 0.000 1.255 663 F CB -0.470 38.426 39.000 -0.173 0.000 0.997 663 F HN -0.028 nan 8.300 nan 0.000 0.479 664 A N 0.274 122.958 122.820 -0.227 0.000 1.930 664 A HA 0.023 4.343 4.320 -0.001 0.000 0.217 664 A C 2.400 179.747 177.584 -0.394 0.000 1.175 664 A CA 1.542 53.351 52.037 -0.380 0.000 0.627 664 A CB -1.517 17.315 19.000 -0.281 0.000 0.815 664 A HN 0.494 nan 8.150 nan 0.000 0.443 665 A N 0.229 122.922 122.820 -0.211 0.000 2.019 665 A HA -0.049 4.271 4.320 -0.001 0.000 0.219 665 A C 2.388 179.895 177.584 -0.129 0.000 1.164 665 A CA 2.142 54.131 52.037 -0.080 0.000 0.644 665 A CB -0.642 18.469 19.000 0.185 0.000 0.805 665 A HN 0.839 nan 8.150 nan 0.000 0.449 666 S N -1.047 114.548 115.700 -0.175 0.000 2.456 666 S HA 0.007 4.477 4.470 -0.001 0.000 0.224 666 S C 1.674 176.121 174.600 -0.255 0.000 1.035 666 S CA 0.773 58.869 58.200 -0.173 0.000 0.940 666 S CB -0.629 62.500 63.200 -0.118 0.000 0.799 666 S HN 0.182 nan 8.310 nan 0.000 0.508 667 V N 3.587 123.255 119.914 -0.409 0.000 2.231 667 V HA -0.203 3.917 4.120 -0.001 0.000 0.248 667 V C 1.153 177.090 176.094 -0.262 0.000 1.054 667 V CA 2.114 64.171 62.300 -0.406 0.000 1.015 667 V CB -1.304 30.205 31.823 -0.524 0.000 0.638 667 V HN 0.789 nan 8.190 nan 0.000 0.444 668 N N 0.000 118.552 118.700 -0.246 0.000 1.763 668 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 668 N CA 0.000 52.941 53.050 -0.181 0.000 0.885 668 N CB 0.000 38.379 38.487 -0.180 0.000 1.341 668 N HN 0.000 nan 8.380 nan 0.000 0.667