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 3dpq_1_B DATA FIRST_RESID 391 DATA SEQUENCE LLDVTPLSLG IETMGGVMTT LIAKNTTIPT KHSQVFSTAE DNQSAVTIHV DATA SEQUENCE LQGERKRAAD NKSLGQFNLD GINPAPRGMP QIEVTFDIDA DGILHVSAKD DATA SEQUENCE KNSGKEQKIT IKASSGLNED EIQKMVRDAE ANAEADRKFE ELVQTRNQGD DATA SEQUENCE HLLHSTRKQV EEAGDKLPAD DKTAIESALT ALETALKGED KAAIEAKMQE DATA SEQUENCE LAQVSQKLME IA 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 391 L HA 0.000 nan 4.340 nan 0.000 0.249 391 L C 0.000 176.871 176.870 0.002 0.000 1.165 391 L CA 0.000 54.841 54.840 0.001 0.000 0.813 391 L CB 0.000 42.060 42.059 0.001 0.000 0.961 392 L N 3.249 124.473 121.223 0.002 0.000 2.317 392 L HA 0.518 4.859 4.340 0.000 0.000 0.281 392 L C -0.782 176.090 176.870 0.003 0.000 1.024 392 L CA -0.493 54.349 54.840 0.003 0.000 0.810 392 L CB 1.908 43.968 42.059 0.003 0.000 1.240 392 L HN 0.544 nan 8.230 nan 0.000 0.427 393 D N 2.690 123.092 120.400 0.004 0.000 2.329 393 D HA 0.454 5.094 4.640 0.000 0.000 0.232 393 D C -0.646 175.658 176.300 0.006 0.000 1.088 393 D CA -0.140 53.862 54.000 0.004 0.000 0.835 393 D CB 1.368 42.171 40.800 0.004 0.000 1.078 393 D HN 0.229 nan 8.370 nan 0.000 0.495 394 V N 0.776 120.693 119.914 0.005 0.000 3.155 394 V HA 0.715 4.835 4.120 0.000 0.000 0.313 394 V C 0.114 176.212 176.094 0.007 0.000 1.162 394 V CA -0.889 61.415 62.300 0.007 0.000 1.048 394 V CB 1.306 33.133 31.823 0.006 0.000 1.092 394 V HN 0.553 nan 8.190 nan 0.000 0.447 395 T N 0.148 114.708 114.554 0.011 0.000 2.750 395 T HA 0.362 4.712 4.350 0.000 0.000 0.286 395 T C -1.325 173.381 174.700 0.009 0.000 0.911 395 T CA -0.888 61.218 62.100 0.011 0.000 1.130 395 T CB 0.625 69.507 68.868 0.023 0.000 0.873 395 T HN 0.797 nan 8.240 nan 0.000 0.536 396 P HA 0.196 nan 4.420 nan 0.000 0.247 396 P C -0.169 177.134 177.300 0.005 0.000 1.225 396 P CA 0.120 63.222 63.100 0.003 0.000 0.768 396 P CB 0.072 31.772 31.700 0.000 0.000 1.020 397 L N -2.369 118.859 121.223 0.009 0.000 2.671 397 L HA 0.283 4.623 4.340 0.000 0.000 0.259 397 L C -0.062 176.822 176.870 0.024 0.000 1.021 397 L CA -0.979 53.868 54.840 0.012 0.000 0.871 397 L CB 1.790 43.853 42.059 0.007 0.000 1.472 397 L HN -0.426 nan 8.230 nan 0.000 0.410 398 S N 1.295 117.011 115.700 0.027 0.000 2.564 398 S HA 0.561 5.031 4.470 0.000 0.000 0.278 398 S C -0.466 174.177 174.600 0.071 0.000 1.333 398 S CA -0.321 57.906 58.200 0.045 0.000 1.048 398 S CB 0.285 63.507 63.200 0.036 0.000 0.900 398 S HN 0.244 nan 8.310 nan 0.000 0.505 399 L N 2.131 123.427 121.223 0.122 0.000 2.346 399 L HA 0.835 5.175 4.340 0.000 0.000 0.274 399 L C 0.685 177.696 176.870 0.234 0.000 1.007 399 L CA -0.340 54.634 54.840 0.222 0.000 0.818 399 L CB 1.906 44.154 42.059 0.316 0.000 1.284 399 L HN 0.841 nan 8.230 nan 0.000 0.424 400 G N 2.253 111.193 108.800 0.233 0.000 2.664 400 G HA2 0.650 4.610 3.960 0.000 0.000 0.303 400 G HA3 0.650 4.610 3.960 0.000 0.000 0.303 400 G C -1.553 173.337 174.900 -0.016 0.000 1.243 400 G CA -0.536 44.583 45.100 0.031 0.000 0.826 400 G HN 0.627 nan 8.290 nan 0.000 0.498 401 I N -2.344 118.169 120.570 -0.095 0.000 2.934 401 I HA 0.722 4.892 4.170 0.000 0.000 0.306 401 I C -0.605 175.487 176.117 -0.041 0.000 1.110 401 I CA -0.976 60.257 61.300 -0.112 0.000 1.019 401 I CB 2.565 40.374 38.000 -0.318 0.000 1.227 401 I HN 0.548 nan 8.210 nan 0.000 0.434 402 E N 2.542 122.735 120.200 -0.011 0.000 2.316 402 E HA 0.333 4.683 4.350 0.000 0.000 0.275 402 E C -0.688 175.925 176.600 0.021 0.000 1.029 402 E CA -0.219 56.210 56.400 0.049 0.000 0.871 402 E CB 0.987 30.764 29.700 0.128 0.000 1.022 402 E HN 0.775 nan 8.360 nan 0.000 0.418 403 T N 1.113 115.710 114.554 0.072 0.000 2.927 403 T HA 0.304 4.654 4.350 0.000 0.000 0.286 403 T C 0.501 175.256 174.700 0.091 0.000 1.040 403 T CA -1.029 61.125 62.100 0.089 0.000 1.010 403 T CB 0.896 69.864 68.868 0.166 0.000 1.177 403 T HN 0.663 nan 8.240 nan 0.000 0.546 404 M N 1.453 121.105 119.600 0.087 0.000 2.301 404 M HA 0.228 4.708 4.480 0.000 0.000 0.404 404 M C 1.202 177.545 176.300 0.071 0.000 1.497 404 M CA 2.369 57.714 55.300 0.074 0.000 0.867 404 M CB -0.962 31.689 32.600 0.086 0.000 2.037 404 M HN 1.336 nan 8.290 nan 0.000 0.496 405 G N 2.405 111.245 108.800 0.067 0.000 2.259 405 G HA2 -0.126 3.834 3.960 0.000 0.000 0.217 405 G HA3 -0.126 3.834 3.960 0.000 0.000 0.217 405 G C 0.767 175.760 174.900 0.155 0.000 1.001 405 G CA 0.149 45.287 45.100 0.063 0.000 0.627 405 G HN 2.044 nan 8.290 nan 0.000 0.501 406 G N -1.506 107.399 108.800 0.175 0.000 2.151 406 G HA2 0.189 4.149 3.960 0.000 0.000 0.156 406 G HA3 0.189 4.149 3.960 0.000 0.000 0.156 406 G C 0.062 175.094 174.900 0.220 0.000 1.017 406 G CA 0.438 45.657 45.100 0.199 0.000 0.686 406 G HN 1.516 nan 8.290 nan 0.000 0.503 407 V N 1.161 121.213 119.914 0.230 0.000 2.612 407 V HA 0.731 4.851 4.120 0.000 0.000 0.301 407 V C 0.784 176.943 176.094 0.108 0.000 1.046 407 V CA -0.551 61.865 62.300 0.192 0.000 0.946 407 V CB 1.856 33.829 31.823 0.249 0.000 1.003 407 V HN 0.485 nan 8.190 nan 0.000 0.459 408 M N 3.529 123.168 119.600 0.065 0.000 2.120 408 M HA 0.342 4.822 4.480 0.000 0.000 0.354 408 M C -0.396 175.945 176.300 0.068 0.000 1.287 408 M CA 0.498 55.828 55.300 0.050 0.000 1.103 408 M CB 0.624 33.236 32.600 0.019 0.000 1.623 408 M HN 0.704 nan 8.290 nan 0.000 0.471 409 T N 4.037 118.641 114.554 0.085 0.000 2.791 409 T HA 0.357 4.707 4.350 0.000 0.000 0.288 409 T C -0.471 174.286 174.700 0.096 0.000 0.999 409 T CA -0.511 61.657 62.100 0.112 0.000 0.952 409 T CB 1.064 70.055 68.868 0.205 0.000 0.938 409 T HN 0.655 nan 8.240 nan 0.000 0.444 410 T N 4.781 119.378 114.554 0.072 0.000 2.806 410 T HA 0.316 4.666 4.350 0.000 0.000 0.290 410 T C 1.169 175.906 174.700 0.062 0.000 0.966 410 T CA -0.705 61.428 62.100 0.055 0.000 1.060 410 T CB 0.703 69.599 68.868 0.045 0.000 0.927 410 T HN 0.330 nan 8.240 nan 0.000 0.485 411 L N 2.338 123.586 121.223 0.042 0.000 2.425 411 L HA 0.410 4.750 4.340 0.000 0.000 0.215 411 L C 0.324 177.270 176.870 0.126 0.000 1.065 411 L CA 0.866 55.769 54.840 0.106 0.000 0.842 411 L CB -0.014 41.965 42.059 -0.134 0.000 1.033 411 L HN 0.570 nan 8.230 nan 0.000 0.474 412 I N 0.162 120.811 120.570 0.131 0.000 2.503 412 I HA 0.326 4.496 4.170 0.000 0.000 0.282 412 I C 0.219 176.370 176.117 0.058 0.000 1.059 412 I CA -0.276 61.075 61.300 0.085 0.000 1.081 412 I CB 1.768 39.865 38.000 0.163 0.000 1.210 412 I HN -0.094 nan 8.210 nan 0.000 0.450 413 A N 6.506 129.329 122.820 0.005 0.000 2.531 413 A HA 0.245 4.565 4.320 0.000 0.000 0.236 413 A C 0.512 178.104 177.584 0.014 0.000 1.062 413 A CA -0.259 51.782 52.037 0.006 0.000 0.760 413 A CB 0.097 19.087 19.000 -0.016 0.000 0.995 413 A HN 0.773 nan 8.150 nan 0.000 0.501 414 K N 1.864 122.274 120.400 0.015 0.000 2.619 414 K HA -0.163 4.157 4.320 0.000 0.000 0.278 414 K C -0.072 176.533 176.600 0.008 0.000 0.969 414 K CA 1.078 57.373 56.287 0.013 0.000 1.042 414 K CB -0.459 32.046 32.500 0.009 0.000 0.845 414 K HN 0.739 nan 8.250 nan 0.000 0.497 415 N N -0.050 118.655 118.700 0.009 0.000 2.698 415 N HA -0.187 4.553 4.740 0.000 0.000 0.258 415 N C -1.121 174.392 175.510 0.005 0.000 0.978 415 N CA 0.795 53.848 53.050 0.006 0.000 0.777 415 N CB -1.130 37.359 38.487 0.003 0.000 0.907 415 N HN 0.628 nan 8.380 nan 0.000 0.543 416 T N 0.458 115.017 114.554 0.008 0.000 2.869 416 T HA 0.268 4.618 4.350 0.000 0.000 0.295 416 T C 1.024 175.731 174.700 0.011 0.000 0.987 416 T CA -0.424 61.680 62.100 0.007 0.000 1.109 416 T CB 0.977 69.850 68.868 0.009 0.000 0.932 416 T HN 0.314 nan 8.240 nan 0.000 0.518 417 T N 2.181 116.741 114.554 0.009 0.000 2.737 417 T HA 0.436 4.786 4.350 0.000 0.000 0.296 417 T C 0.581 175.291 174.700 0.016 0.000 0.922 417 T CA -0.976 61.131 62.100 0.011 0.000 1.079 417 T CB -0.422 68.451 68.868 0.008 0.000 0.892 417 T HN 0.597 nan 8.240 nan 0.000 0.514 418 I N 1.935 122.515 120.570 0.017 0.000 2.886 418 I HA 0.596 4.766 4.170 0.000 0.000 0.299 418 I C -2.042 174.087 176.117 0.019 0.000 1.044 418 I CA -2.417 58.897 61.300 0.022 0.000 1.310 418 I CB 0.534 38.547 38.000 0.022 0.000 1.441 418 I HN 0.416 nan 8.210 nan 0.000 0.578 419 P HA 0.265 nan 4.420 nan 0.000 0.281 419 P C -0.653 176.669 177.300 0.037 0.000 1.249 419 P CA -0.117 63.001 63.100 0.030 0.000 0.810 419 P CB 1.681 33.397 31.700 0.026 0.000 1.008 420 T N -0.487 114.099 114.554 0.052 0.000 2.888 420 T HA 0.567 4.917 4.350 0.000 0.000 0.288 420 T C -1.226 173.530 174.700 0.094 0.000 1.063 420 T CA -0.718 61.423 62.100 0.070 0.000 1.010 420 T CB 1.713 70.624 68.868 0.073 0.000 1.214 420 T HN 0.521 nan 8.240 nan 0.000 0.533 421 K N 0.878 121.351 120.400 0.122 0.000 2.469 421 K HA 0.456 4.776 4.320 0.000 0.000 0.254 421 K C -1.889 174.864 176.600 0.255 0.000 0.939 421 K CA -0.744 55.635 56.287 0.154 0.000 0.812 421 K CB 1.509 34.071 32.500 0.104 0.000 1.301 421 K HN 0.833 nan 8.250 nan 0.000 0.433 422 H N 0.774 119.920 119.070 0.126 0.000 3.086 422 H HA 0.270 4.825 4.556 -0.001 0.000 0.353 422 H C -1.784 173.614 175.328 0.117 0.000 1.134 422 H CA -0.506 55.608 56.048 0.110 0.000 1.248 422 H CB 2.245 32.069 29.762 0.104 0.000 1.878 422 H HN 0.543 nan 8.280 nan 0.000 0.527 423 S N 3.025 118.420 115.700 -0.509 0.000 2.532 423 S HA 0.286 4.756 4.470 0.000 0.000 0.299 423 S C -0.993 173.388 174.600 -0.366 0.000 1.105 423 S CA -0.559 57.474 58.200 -0.278 0.000 1.018 423 S CB 1.956 65.075 63.200 -0.134 0.000 1.021 423 S HN 0.628 nan 8.310 nan 0.000 0.483 424 Q N 2.849 122.581 119.800 -0.113 0.000 2.284 424 Q HA 0.531 4.871 4.340 0.000 0.000 0.269 424 Q C -1.721 174.296 176.000 0.028 0.000 1.026 424 Q CA -0.590 55.156 55.803 -0.096 0.000 0.831 424 Q CB 1.456 30.129 28.738 -0.109 0.000 1.322 424 Q HN 0.474 nan 8.270 nan 0.000 0.419 425 V N 5.233 125.096 119.914 -0.085 0.000 2.530 425 V HA 0.355 4.475 4.120 0.000 0.000 0.282 425 V C -0.327 175.679 176.094 -0.148 0.000 1.048 425 V CA 0.371 62.670 62.300 -0.002 0.000 0.997 425 V CB 0.099 31.902 31.823 -0.034 0.000 0.987 425 V HN 0.629 nan 8.190 nan 0.000 0.477 426 F N 1.857 121.785 119.950 -0.038 0.000 2.780 426 F HA 0.789 5.316 4.527 -0.001 0.000 0.394 426 F C 0.765 176.548 175.800 -0.028 0.000 1.244 426 F CA -0.539 57.441 58.000 -0.033 0.000 1.133 426 F CB 1.383 40.358 39.000 -0.042 0.000 1.528 426 F HN 0.480 nan 8.300 nan 0.000 0.496 427 S N -1.774 114.054 115.700 0.213 0.000 2.873 427 S HA 0.534 5.004 4.470 0.000 0.000 0.303 427 S C -1.114 173.526 174.600 0.066 0.000 1.222 427 S CA -0.445 57.810 58.200 0.092 0.000 0.923 427 S CB 0.929 64.154 63.200 0.041 0.000 1.286 427 S HN 0.702 nan 8.310 nan 0.000 0.571 428 T N -0.084 114.485 114.554 0.024 0.000 2.881 428 T HA 0.753 5.103 4.350 0.000 0.000 0.278 428 T C 0.758 175.459 174.700 0.002 0.000 0.982 428 T CA -0.047 62.056 62.100 0.004 0.000 0.989 428 T CB 1.289 70.146 68.868 -0.018 0.000 1.058 428 T HN 0.715 nan 8.240 nan 0.000 0.529 429 A N 0.073 122.891 122.820 -0.004 0.000 2.085 429 A HA 0.315 4.635 4.320 0.000 0.000 0.208 429 A C 0.741 178.314 177.584 -0.018 0.000 1.191 429 A CA -0.035 52.018 52.037 0.026 0.000 0.799 429 A CB -0.120 18.906 19.000 0.043 0.000 0.877 429 A HN 0.931 nan 8.150 nan 0.000 0.473 430 E N 1.036 121.185 120.200 -0.086 0.000 2.278 430 E HA 0.300 4.650 4.350 0.000 0.000 0.272 430 E C -1.877 174.643 176.600 -0.133 0.000 0.890 430 E CA -0.973 55.324 56.400 -0.171 0.000 0.770 430 E CB 0.862 30.360 29.700 -0.337 0.000 1.212 430 E HN 0.042 nan 8.360 nan 0.000 0.415 431 D N 3.178 123.503 120.400 -0.125 0.000 2.973 431 D HA -0.150 4.490 4.640 0.000 0.000 0.214 431 D C 0.115 176.372 176.300 -0.071 0.000 1.079 431 D CA 1.226 55.176 54.000 -0.083 0.000 0.797 431 D CB -0.008 40.754 40.800 -0.064 0.000 1.168 431 D HN 0.610 nan 8.370 nan 0.000 0.515 432 N N 0.672 119.343 118.700 -0.049 0.000 2.747 432 N HA -0.237 4.503 4.740 0.000 0.000 0.249 432 N C -0.263 175.224 175.510 -0.038 0.000 1.107 432 N CA 0.544 53.573 53.050 -0.036 0.000 0.707 432 N CB -1.235 37.236 38.487 -0.027 0.000 1.054 432 N HN 0.637 nan 8.380 nan 0.000 0.555 433 Q N 0.283 120.056 119.800 -0.045 0.000 2.286 433 Q HA 0.231 4.571 4.340 0.000 0.000 0.267 433 Q C 1.253 177.238 176.000 -0.025 0.000 1.028 433 Q CA 0.344 56.123 55.803 -0.040 0.000 0.901 433 Q CB 0.492 29.203 28.738 -0.044 0.000 1.183 433 Q HN 0.417 nan 8.270 nan 0.000 0.392 434 S N 2.312 118.001 115.700 -0.020 0.000 2.501 434 S HA 0.360 4.830 4.470 0.000 0.000 0.220 434 S C 0.268 174.862 174.600 -0.009 0.000 0.997 434 S CA 0.155 58.348 58.200 -0.012 0.000 0.919 434 S CB 0.542 63.737 63.200 -0.008 0.000 0.778 434 S HN 0.601 nan 8.310 nan 0.000 0.523 435 A N 0.611 123.422 122.820 -0.015 0.000 2.594 435 A HA 0.628 4.948 4.320 0.000 0.000 0.296 435 A C -0.753 176.814 177.584 -0.030 0.000 1.056 435 A CA -0.389 51.639 52.037 -0.016 0.000 0.693 435 A CB 1.014 20.009 19.000 -0.009 0.000 1.278 435 A HN 1.081 nan 8.150 nan 0.000 0.408 436 V N -0.817 119.071 119.914 -0.043 0.000 2.919 436 V HA 0.974 5.094 4.120 0.000 0.000 0.316 436 V C -0.251 175.778 176.094 -0.107 0.000 1.077 436 V CA -0.409 61.847 62.300 -0.073 0.000 0.977 436 V CB 1.665 33.433 31.823 -0.092 0.000 1.039 436 V HN 1.049 nan 8.190 nan 0.000 0.441 437 T N 4.006 118.482 114.554 -0.129 0.000 2.855 437 T HA 0.648 4.998 4.350 0.000 0.000 0.281 437 T C -0.200 174.344 174.700 -0.260 0.000 1.007 437 T CA 0.010 62.008 62.100 -0.169 0.000 1.009 437 T CB 1.503 70.306 68.868 -0.109 0.000 0.983 437 T HN 1.079 nan 8.240 nan 0.000 0.455 438 I N 2.029 122.344 120.570 -0.425 0.000 2.620 438 I HA 0.255 4.425 4.170 0.000 0.000 0.280 438 I C -0.026 175.958 176.117 -0.221 0.000 1.143 438 I CA -0.535 60.471 61.300 -0.490 0.000 1.163 438 I CB 0.018 37.462 38.000 -0.927 0.000 1.461 438 I HN 0.739 nan 8.210 nan 0.000 0.530 439 H N 6.193 125.162 119.070 -0.169 0.000 3.089 439 H HA 0.228 4.784 4.556 0.000 0.000 0.262 439 H C -0.637 174.698 175.328 0.012 0.000 1.160 439 H CA -0.546 55.470 56.048 -0.053 0.000 1.482 439 H CB 0.772 30.511 29.762 -0.039 0.000 1.511 439 H HN 0.377 nan 8.280 nan 0.000 0.483 440 V N 7.930 127.839 119.914 -0.009 0.000 2.521 440 V HA 0.039 4.159 4.120 0.000 0.000 0.286 440 V C 0.308 176.309 176.094 -0.155 0.000 1.034 440 V CA 0.230 62.564 62.300 0.057 0.000 1.045 440 V CB 0.586 32.493 31.823 0.140 0.000 0.974 440 V HN 0.576 nan 8.190 nan 0.000 0.480 441 L N 5.022 126.207 121.223 -0.064 0.000 2.401 441 L HA 0.594 4.934 4.340 0.000 0.000 0.266 441 L C -0.414 176.457 176.870 0.002 0.000 0.991 441 L CA -0.433 54.344 54.840 -0.105 0.000 0.818 441 L CB 2.100 44.076 42.059 -0.139 0.000 1.321 441 L HN 0.597 nan 8.230 nan 0.000 0.413 442 Q N 1.917 121.706 119.800 -0.018 0.000 2.327 442 Q HA 0.729 5.069 4.340 0.000 0.000 0.270 442 Q C -0.669 175.329 176.000 -0.003 0.000 1.022 442 Q CA -0.264 55.542 55.803 0.005 0.000 0.773 442 Q CB 2.105 30.839 28.738 -0.007 0.000 1.251 442 Q HN 0.869 nan 8.270 nan 0.000 0.457 443 G N 2.338 111.142 108.800 0.007 0.000 2.344 443 G HA2 0.043 4.003 3.960 0.000 0.000 0.282 443 G HA3 0.043 4.003 3.960 0.000 0.000 0.282 443 G C -0.710 174.191 174.900 0.001 0.000 1.281 443 G CA -0.409 44.690 45.100 -0.002 0.000 0.877 443 G HN 0.458 nan 8.290 nan 0.000 0.494 444 E N -0.302 119.893 120.200 -0.007 0.000 2.541 444 E HA 0.191 4.542 4.350 0.000 0.000 0.219 444 E C 0.675 177.268 176.600 -0.013 0.000 0.922 444 E CA 0.068 56.465 56.400 -0.005 0.000 1.095 444 E CB 0.829 30.526 29.700 -0.005 0.000 1.112 444 E HN 0.292 nan 8.360 nan 0.000 0.516 445 R N 1.303 121.787 120.500 -0.026 0.000 2.407 445 R HA 0.263 4.603 4.340 0.000 0.000 0.303 445 R C 0.907 177.172 176.300 -0.059 0.000 0.981 445 R CA -0.555 55.517 56.100 -0.047 0.000 0.905 445 R CB 1.056 31.315 30.300 -0.067 0.000 1.099 445 R HN -0.227 nan 8.270 nan 0.000 0.459 446 K N 1.637 121.999 120.400 -0.062 0.000 2.574 446 K HA -0.027 4.293 4.320 0.000 0.000 0.193 446 K C 0.460 176.961 176.600 -0.166 0.000 1.035 446 K CA 0.705 56.964 56.287 -0.047 0.000 0.982 446 K CB 0.050 32.561 32.500 0.020 0.000 0.795 446 K HN 0.271 nan 8.250 nan 0.000 0.491 447 R N 0.650 120.987 120.500 -0.271 0.000 2.825 447 R HA 0.257 4.597 4.340 0.000 0.000 0.261 447 R C 1.014 177.187 176.300 -0.212 0.000 1.341 447 R CA -0.117 55.713 56.100 -0.451 0.000 1.353 447 R CB 0.631 30.645 30.300 -0.477 0.000 1.191 447 R HN -0.007 nan 8.270 nan 0.000 0.590 448 A N 2.369 125.116 122.820 -0.122 0.000 1.940 448 A HA -0.282 4.038 4.320 0.000 0.000 0.221 448 A C 2.085 179.656 177.584 -0.021 0.000 1.190 448 A CA 2.189 54.209 52.037 -0.030 0.000 0.647 448 A CB -0.302 18.722 19.000 0.040 0.000 0.821 448 A HN 0.695 nan 8.150 nan 0.000 0.457 449 A N -1.446 121.355 122.820 -0.032 0.000 2.259 449 A HA -0.030 4.290 4.320 0.000 0.000 0.212 449 A C 1.237 178.808 177.584 -0.022 0.000 1.178 449 A CA 1.556 53.591 52.037 -0.004 0.000 0.734 449 A CB -0.295 18.699 19.000 -0.009 0.000 0.774 449 A HN 0.463 nan 8.150 nan 0.000 0.481 450 D N -1.016 119.354 120.400 -0.049 0.000 2.474 450 D HA 0.087 4.727 4.640 0.000 0.000 0.213 450 D C 0.021 176.299 176.300 -0.035 0.000 1.120 450 D CA -0.035 53.936 54.000 -0.048 0.000 0.836 450 D CB 0.159 40.913 40.800 -0.077 0.000 1.019 450 D HN 0.383 nan 8.370 nan 0.000 0.507 451 N N 0.856 119.538 118.700 -0.031 0.000 2.491 451 N HA 0.181 4.921 4.740 0.000 0.000 0.279 451 N C 0.093 175.589 175.510 -0.023 0.000 1.236 451 N CA -0.444 52.590 53.050 -0.026 0.000 0.982 451 N CB 1.171 39.642 38.487 -0.028 0.000 1.194 451 N HN -0.201 nan 8.380 nan 0.000 0.582 452 K N 0.287 120.670 120.400 -0.027 0.000 2.248 452 K HA 0.175 4.495 4.320 0.000 0.000 0.281 452 K C -0.640 175.929 176.600 -0.052 0.000 1.054 452 K CA -0.176 56.095 56.287 -0.026 0.000 0.903 452 K CB 0.516 33.004 32.500 -0.020 0.000 1.077 452 K HN 0.369 nan 8.250 nan 0.000 0.474 453 S N 5.422 121.096 115.700 -0.043 0.000 2.416 453 S HA 0.256 4.726 4.470 0.000 0.000 0.287 453 S C 0.824 175.402 174.600 -0.037 0.000 1.139 453 S CA -0.672 57.477 58.200 -0.086 0.000 1.058 453 S CB -0.033 63.192 63.200 0.041 0.000 0.967 453 S HN 0.682 nan 8.310 nan 0.000 0.495 454 L N 4.511 125.696 121.223 -0.063 0.000 2.354 454 L HA 0.426 4.766 4.340 0.000 0.000 0.212 454 L C 1.367 178.235 176.870 -0.003 0.000 1.091 454 L CA 0.198 55.017 54.840 -0.035 0.000 0.828 454 L CB -0.490 41.535 42.059 -0.056 0.000 0.973 454 L HN 0.767 nan 8.230 nan 0.000 0.461 455 G N -0.243 108.572 108.800 0.025 0.000 2.317 455 G HA2 0.408 4.368 3.960 0.000 0.000 0.293 455 G HA3 0.408 4.368 3.960 0.000 0.000 0.293 455 G C -2.074 172.944 174.900 0.195 0.000 1.287 455 G CA -0.454 44.707 45.100 0.101 0.000 0.850 455 G HN 0.114 nan 8.290 nan 0.000 0.515 456 Q N -1.633 118.312 119.800 0.242 0.000 2.630 456 Q HA 0.825 5.165 4.340 0.000 0.000 0.295 456 Q C -1.381 174.827 176.000 0.347 0.000 0.944 456 Q CA -1.188 54.785 55.803 0.283 0.000 0.766 456 Q CB 2.627 31.528 28.738 0.272 0.000 1.471 456 Q HN 1.746 nan 8.270 nan 0.000 0.416 457 F N -1.915 118.073 119.950 0.063 0.000 2.719 457 F HA 0.588 5.117 4.527 0.003 0.000 0.309 457 F C -1.848 173.967 175.800 0.024 0.000 1.138 457 F CA -0.923 57.098 58.000 0.035 0.000 0.943 457 F CB 1.351 40.369 39.000 0.030 0.000 1.304 457 F HN 0.657 nan 8.300 nan 0.000 0.445 458 N N 0.560 119.342 118.700 0.137 0.000 2.459 458 N HA 0.747 5.487 4.740 0.000 0.000 0.288 458 N C -2.057 173.511 175.510 0.098 0.000 1.186 458 N CA -0.985 52.078 53.050 0.023 0.000 0.917 458 N CB 2.208 40.718 38.487 0.039 0.000 1.219 458 N HN 0.678 nan 8.380 nan 0.000 0.525 459 L N 1.673 122.909 121.223 0.022 0.000 2.555 459 L HA 0.341 4.681 4.340 0.000 0.000 0.264 459 L C -1.059 175.823 176.870 0.021 0.000 0.972 459 L CA -0.476 54.396 54.840 0.052 0.000 0.876 459 L CB 0.754 42.846 42.059 0.055 0.000 1.216 459 L HN 0.649 nan 8.230 nan 0.000 0.415 460 D N 2.710 123.126 120.400 0.028 0.000 2.560 460 D HA 0.507 5.147 4.640 0.000 0.000 0.277 460 D C 0.691 177.001 176.300 0.016 0.000 1.194 460 D CA -0.274 53.735 54.000 0.015 0.000 1.092 460 D CB 0.838 41.647 40.800 0.015 0.000 1.169 460 D HN 0.824 nan 8.370 nan 0.000 0.607 461 G N -0.307 108.499 108.800 0.011 0.000 2.166 461 G HA2 -0.276 3.684 3.960 0.000 0.000 0.260 461 G HA3 -0.276 3.684 3.960 0.000 0.000 0.260 461 G C 0.264 175.169 174.900 0.008 0.000 0.986 461 G CA 0.125 45.231 45.100 0.011 0.000 0.683 461 G HN 0.498 nan 8.290 nan 0.000 0.527 462 I N 1.228 121.802 120.570 0.005 0.000 2.581 462 I HA 0.025 4.195 4.170 0.000 0.000 0.285 462 I C 0.755 176.872 176.117 -0.001 0.000 1.129 462 I CA -0.113 61.188 61.300 0.002 0.000 1.397 462 I CB 0.160 38.159 38.000 -0.002 0.000 1.399 462 I HN 0.187 nan 8.210 nan 0.000 0.537 463 N N 9.000 127.700 118.700 0.000 0.000 2.434 463 N HA 0.079 4.819 4.740 0.000 0.000 0.268 463 N C -2.362 173.145 175.510 -0.006 0.000 1.256 463 N CA -0.948 52.101 53.050 -0.002 0.000 0.914 463 N CB 0.193 38.680 38.487 0.000 0.000 1.088 463 N HN 0.333 nan 8.380 nan 0.000 0.478 464 P HA -0.045 nan 4.420 nan 0.000 0.252 464 P C -1.158 176.134 177.300 -0.013 0.000 1.147 464 P CA 0.519 63.612 63.100 -0.011 0.000 0.779 464 P CB 0.240 31.934 31.700 -0.009 0.000 0.733 465 A N 4.974 127.783 122.820 -0.018 0.000 2.574 465 A HA 0.691 5.011 4.320 0.000 0.000 0.297 465 A C -2.942 174.623 177.584 -0.030 0.000 1.062 465 A CA -1.775 50.249 52.037 -0.020 0.000 0.686 465 A CB 1.029 20.020 19.000 -0.016 0.000 1.285 465 A HN 0.186 nan 8.150 nan 0.000 0.403 466 P HA 0.212 nan 4.420 nan 0.000 0.269 466 P C -0.318 176.947 177.300 -0.057 0.000 1.217 466 P CA -0.198 62.874 63.100 -0.046 0.000 0.783 466 P CB 0.332 32.006 31.700 -0.043 0.000 0.898 467 R N 1.316 121.766 120.500 -0.084 0.000 2.619 467 R HA 0.145 4.485 4.340 0.000 0.000 0.268 467 R C 1.029 177.281 176.300 -0.080 0.000 0.990 467 R CA 0.446 56.486 56.100 -0.100 0.000 1.092 467 R CB -1.338 28.853 30.300 -0.181 0.000 0.935 467 R HN 0.768 nan 8.270 nan 0.000 0.415 468 G N 2.384 111.152 108.800 -0.054 0.000 2.196 468 G HA2 -0.294 3.666 3.960 0.000 0.000 0.268 468 G HA3 -0.294 3.666 3.960 0.000 0.000 0.268 468 G C 0.707 175.593 174.900 -0.024 0.000 0.975 468 G CA 0.564 45.645 45.100 -0.032 0.000 0.648 468 G HN 0.568 nan 8.290 nan 0.000 0.538 469 M N 0.166 119.750 119.600 -0.027 0.000 2.476 469 M HA 0.178 4.658 4.480 0.000 0.000 0.262 469 M C -1.396 174.898 176.300 -0.009 0.000 1.111 469 M CA 0.093 55.382 55.300 -0.020 0.000 1.127 469 M CB -1.675 30.911 32.600 -0.023 0.000 1.376 469 M HN 0.181 nan 8.290 nan 0.000 0.465 470 P HA 0.223 nan 4.420 nan 0.000 0.274 470 P C -1.080 176.230 177.300 0.016 0.000 1.256 470 P CA -0.061 63.041 63.100 0.005 0.000 0.795 470 P CB 0.356 32.059 31.700 0.005 0.000 1.038 471 Q N 0.701 120.515 119.800 0.023 0.000 2.414 471 Q HA 0.430 4.770 4.340 0.000 0.000 0.256 471 Q C -1.002 175.029 176.000 0.051 0.000 0.974 471 Q CA -0.441 55.383 55.803 0.035 0.000 0.723 471 Q CB 1.125 29.875 28.738 0.020 0.000 1.281 471 Q HN 0.249 nan 8.270 nan 0.000 0.470 472 I N 1.653 122.270 120.570 0.079 0.000 2.297 472 I HA 0.196 4.366 4.170 0.000 0.000 0.291 472 I C 0.418 176.608 176.117 0.122 0.000 1.033 472 I CA -0.414 60.935 61.300 0.081 0.000 1.253 472 I CB 0.789 38.822 38.000 0.054 0.000 1.396 472 I HN 0.595 nan 8.210 nan 0.000 0.476 473 E N 5.325 125.583 120.200 0.096 0.000 1.996 473 E HA 0.225 4.575 4.350 0.000 0.000 0.280 473 E C -0.714 175.956 176.600 0.117 0.000 1.092 473 E CA -0.328 56.133 56.400 0.102 0.000 0.862 473 E CB 1.417 31.155 29.700 0.064 0.000 1.066 473 E HN 0.291 nan 8.360 nan 0.000 0.396 474 V N 4.226 124.231 119.914 0.153 0.000 2.408 474 V HA 0.087 4.207 4.120 0.000 0.000 0.267 474 V C 0.244 176.411 176.094 0.121 0.000 1.047 474 V CA 0.095 62.458 62.300 0.105 0.000 0.937 474 V CB 1.277 33.067 31.823 -0.055 0.000 0.999 474 V HN 0.566 nan 8.190 nan 0.000 0.472 475 T N 6.719 121.392 114.554 0.199 0.000 2.770 475 T HA 0.554 4.904 4.350 0.000 0.000 0.283 475 T C -0.754 174.237 174.700 0.486 0.000 0.988 475 T CA -0.159 62.086 62.100 0.242 0.000 0.957 475 T CB 0.545 69.519 68.868 0.176 0.000 0.930 475 T HN 0.273 nan 8.240 nan 0.000 0.443 476 F N 3.035 123.060 119.950 0.125 0.000 2.427 476 F HA 0.501 5.030 4.527 0.003 0.000 0.348 476 F C -0.027 175.849 175.800 0.127 0.000 1.125 476 F CA -1.683 56.395 58.000 0.131 0.000 0.989 476 F CB 1.541 40.625 39.000 0.139 0.000 1.165 476 F HN 0.425 nan 8.300 nan 0.000 0.442 477 D N 5.181 125.694 120.400 0.189 0.000 2.602 477 D HA 0.422 5.062 4.640 0.000 0.000 0.245 477 D C -1.110 175.282 176.300 0.153 0.000 1.325 477 D CA -0.083 54.004 54.000 0.145 0.000 0.952 477 D CB 1.011 41.874 40.800 0.105 0.000 1.317 477 D HN 0.349 nan 8.370 nan 0.000 0.577 478 I N 3.012 123.651 120.570 0.114 0.000 2.433 478 I HA 0.312 4.482 4.170 0.000 0.000 0.292 478 I C 0.542 176.713 176.117 0.090 0.000 1.001 478 I CA -0.896 60.472 61.300 0.113 0.000 1.119 478 I CB 1.744 39.769 38.000 0.041 0.000 1.289 478 I HN 0.324 nan 8.210 nan 0.000 0.438 479 D N 5.030 125.497 120.400 0.112 0.000 2.376 479 D HA 0.388 5.028 4.640 0.000 0.000 0.281 479 D C 0.875 177.202 176.300 0.045 0.000 1.215 479 D CA -0.445 53.592 54.000 0.062 0.000 1.062 479 D CB 0.627 41.465 40.800 0.064 0.000 1.124 479 D HN 0.473 nan 8.370 nan 0.000 0.550 480 A N -1.460 121.380 122.820 0.032 0.000 2.252 480 A HA 0.029 4.349 4.320 0.000 0.000 0.213 480 A C 1.495 179.089 177.584 0.017 0.000 1.188 480 A CA 0.289 52.338 52.037 0.020 0.000 0.863 480 A CB -0.393 18.616 19.000 0.014 0.000 0.893 480 A HN 0.601 nan 8.150 nan 0.000 0.495 481 D N -0.010 120.404 120.400 0.023 0.000 2.340 481 D HA 0.119 4.759 4.640 0.000 0.000 0.220 481 D C 1.131 177.436 176.300 0.008 0.000 1.039 481 D CA 0.991 55.000 54.000 0.015 0.000 0.866 481 D CB -0.079 40.732 40.800 0.020 0.000 0.913 481 D HN 0.513 nan 8.370 nan 0.000 0.523 482 G N 1.483 110.292 108.800 0.015 0.000 2.212 482 G HA2 -0.231 3.729 3.960 0.000 0.000 0.255 482 G HA3 -0.231 3.729 3.960 0.000 0.000 0.255 482 G C 0.227 175.111 174.900 -0.027 0.000 1.062 482 G CA 0.127 45.226 45.100 -0.002 0.000 0.815 482 G HN 0.389 nan 8.290 nan 0.000 0.497 483 I N 0.158 120.721 120.570 -0.012 0.000 2.331 483 I HA 0.441 4.611 4.170 0.000 0.000 0.292 483 I C 0.321 176.335 176.117 -0.172 0.000 0.998 483 I CA -1.034 60.196 61.300 -0.116 0.000 1.267 483 I CB 1.474 39.409 38.000 -0.109 0.000 1.386 483 I HN 0.101 nan 8.210 nan 0.000 0.476 484 L N 7.772 128.822 121.223 -0.287 0.000 2.276 484 L HA 0.369 4.709 4.340 0.000 0.000 0.286 484 L C -0.516 176.085 176.870 -0.447 0.000 1.061 484 L CA 0.145 54.824 54.840 -0.269 0.000 0.807 484 L CB 0.263 42.149 42.059 -0.288 0.000 1.177 484 L HN 0.433 nan 8.230 nan 0.000 0.429 485 H N 5.077 124.057 119.070 -0.150 0.000 2.481 485 H HA 0.528 5.081 4.556 -0.005 0.000 0.333 485 H C -1.027 174.232 175.328 -0.116 0.000 1.066 485 H CA -0.809 55.167 56.048 -0.120 0.000 1.209 485 H CB 1.772 31.494 29.762 -0.067 0.000 1.445 485 H HN 0.399 nan 8.280 nan 0.000 0.488 486 V N 2.941 122.836 119.914 -0.032 0.000 2.448 486 V HA 0.295 4.415 4.120 0.000 0.000 0.295 486 V C 0.015 176.148 176.094 0.065 0.000 1.025 486 V CA -0.733 61.639 62.300 0.121 0.000 0.859 486 V CB 1.560 33.537 31.823 0.255 0.000 0.988 486 V HN 0.865 nan 8.190 nan 0.000 0.431 487 S N 3.452 119.299 115.700 0.246 0.000 2.672 487 S HA 0.870 5.340 4.470 0.000 0.000 0.291 487 S C -0.637 174.161 174.600 0.330 0.000 1.145 487 S CA -0.246 58.074 58.200 0.201 0.000 1.013 487 S CB 1.743 64.999 63.200 0.093 0.000 1.017 487 S HN 1.365 nan 8.310 nan 0.000 0.487 488 A N 3.233 126.325 122.820 0.453 0.000 2.330 488 A HA 0.832 5.152 4.320 0.000 0.000 0.327 488 A C -0.362 177.335 177.584 0.190 0.000 1.155 488 A CA -0.811 51.385 52.037 0.265 0.000 0.803 488 A CB 1.293 20.374 19.000 0.136 0.000 1.208 488 A HN 0.852 nan 8.150 nan 0.000 0.477 489 K N 2.016 122.486 120.400 0.117 0.000 2.507 489 K HA 0.274 4.594 4.320 0.000 0.000 0.252 489 K C -1.538 175.100 176.600 0.062 0.000 0.943 489 K CA -0.587 55.752 56.287 0.085 0.000 0.808 489 K CB 1.331 33.874 32.500 0.072 0.000 1.142 489 K HN 0.800 nan 8.250 nan 0.000 0.426 490 D N 3.197 123.628 120.400 0.051 0.000 2.383 490 D HA 0.015 4.655 4.640 0.000 0.000 0.252 490 D C 0.525 176.844 176.300 0.032 0.000 1.166 490 D CA 0.494 54.516 54.000 0.037 0.000 0.879 490 D CB 1.297 42.114 40.800 0.029 0.000 1.164 490 D HN 0.487 nan 8.370 nan 0.000 0.462 491 K N 2.785 123.202 120.400 0.028 0.000 2.400 491 K HA -0.046 4.274 4.320 0.000 0.000 0.194 491 K C 1.108 177.717 176.600 0.016 0.000 1.033 491 K CA 0.100 56.401 56.287 0.022 0.000 1.021 491 K CB 0.229 32.742 32.500 0.020 0.000 0.808 491 K HN 0.316 nan 8.250 nan 0.000 0.505 492 N N -0.268 118.441 118.700 0.015 0.000 2.424 492 N HA -0.060 4.680 4.740 0.000 0.000 0.178 492 N C 0.784 176.301 175.510 0.011 0.000 1.060 492 N CA 1.132 54.188 53.050 0.010 0.000 0.901 492 N CB 0.465 38.957 38.487 0.008 0.000 0.979 492 N HN 0.063 nan 8.380 nan 0.000 0.451 493 S N -3.149 112.560 115.700 0.015 0.000 2.744 493 S HA 0.311 4.781 4.470 0.000 0.000 0.265 493 S C 1.326 175.937 174.600 0.019 0.000 1.065 493 S CA 0.115 58.324 58.200 0.015 0.000 1.191 493 S CB -0.146 63.063 63.200 0.015 0.000 1.150 493 S HN 0.297 nan 8.310 nan 0.000 0.646 494 G N 2.340 111.153 108.800 0.022 0.000 2.200 494 G HA2 -0.376 3.584 3.960 0.000 0.000 0.267 494 G HA3 -0.376 3.584 3.960 0.000 0.000 0.267 494 G C 0.161 175.079 174.900 0.030 0.000 0.993 494 G CA 1.028 46.144 45.100 0.025 0.000 0.701 494 G HN 0.692 nan 8.290 nan 0.000 0.524 495 K N -0.186 120.233 120.400 0.032 0.000 2.274 495 K HA 0.133 4.453 4.320 0.000 0.000 0.255 495 K C 1.684 178.314 176.600 0.050 0.000 1.005 495 K CA 0.807 57.116 56.287 0.037 0.000 0.864 495 K CB 0.110 32.631 32.500 0.035 0.000 1.013 495 K HN 0.443 nan 8.250 nan 0.000 0.519 496 E N 0.468 120.701 120.200 0.055 0.000 2.011 496 E HA -0.111 4.239 4.350 0.000 0.000 0.191 496 E C 0.028 176.667 176.600 0.065 0.000 0.980 496 E CA 0.718 57.149 56.400 0.051 0.000 0.814 496 E CB 0.084 29.807 29.700 0.038 0.000 0.775 496 E HN 0.440 nan 8.360 nan 0.000 0.454 497 Q N 1.481 121.346 119.800 0.109 0.000 2.395 497 Q HA 0.121 4.461 4.340 0.000 0.000 0.271 497 Q C -0.400 175.535 176.000 -0.108 0.000 1.026 497 Q CA 0.881 56.726 55.803 0.069 0.000 0.900 497 Q CB 0.767 29.652 28.738 0.245 0.000 1.266 497 Q HN 0.057 nan 8.270 nan 0.000 0.430 498 K N 1.462 121.666 120.400 -0.327 0.000 2.464 498 K HA 0.646 4.967 4.320 0.000 0.000 0.253 498 K C -0.718 175.525 176.600 -0.595 0.000 0.933 498 K CA -0.596 55.406 56.287 -0.475 0.000 0.801 498 K CB 2.227 34.610 32.500 -0.194 0.000 1.271 498 K HN 0.570 nan 8.250 nan 0.000 0.430 499 I N -0.581 119.600 120.570 -0.649 0.000 3.343 499 I HA 0.499 4.669 4.170 0.000 0.000 0.315 499 I C -1.441 174.536 176.117 -0.234 0.000 1.153 499 I CA -0.382 60.699 61.300 -0.366 0.000 0.952 499 I CB 2.866 40.679 38.000 -0.311 0.000 1.287 499 I HN 0.499 nan 8.210 nan 0.000 0.472 500 T N 4.004 118.439 114.554 -0.198 0.000 3.170 500 T HA 0.489 4.839 4.350 0.000 0.000 0.315 500 T C -0.703 173.863 174.700 -0.223 0.000 0.967 500 T CA -0.180 61.763 62.100 -0.262 0.000 1.024 500 T CB 0.747 69.460 68.868 -0.258 0.000 1.018 500 T HN 0.297 nan 8.240 nan 0.000 0.449 501 I N 4.166 124.588 120.570 -0.247 0.000 2.337 501 I HA 0.198 4.368 4.170 0.000 0.000 0.291 501 I C 0.783 176.797 176.117 -0.172 0.000 1.046 501 I CA -0.895 60.298 61.300 -0.178 0.000 1.324 501 I CB 0.633 38.530 38.000 -0.172 0.000 1.409 501 I HN 0.307 nan 8.210 nan 0.000 0.494 502 K N 5.425 125.752 120.400 -0.121 0.000 2.550 502 K HA -0.028 4.292 4.320 0.000 0.000 0.280 502 K C 0.949 177.498 176.600 -0.085 0.000 0.987 502 K CA 0.032 56.262 56.287 -0.094 0.000 1.048 502 K CB 0.535 32.996 32.500 -0.064 0.000 0.879 502 K HN 0.762 nan 8.250 nan 0.000 0.491 503 A N 2.635 125.411 122.820 -0.074 0.000 2.119 503 A HA -0.073 4.247 4.320 0.000 0.000 0.217 503 A C 1.821 179.380 177.584 -0.042 0.000 1.153 503 A CA 0.824 52.826 52.037 -0.058 0.000 0.692 503 A CB -0.050 18.923 19.000 -0.045 0.000 0.799 503 A HN 0.627 nan 8.150 nan 0.000 0.458 504 S N 0.480 116.157 115.700 -0.038 0.000 2.805 504 S HA 0.111 4.581 4.470 0.000 0.000 0.230 504 S C 0.946 175.529 174.600 -0.029 0.000 0.968 504 S CA 0.106 58.289 58.200 -0.028 0.000 0.976 504 S CB -0.489 62.697 63.200 -0.024 0.000 0.787 504 S HN 0.549 nan 8.310 nan 0.000 0.533 505 S N -0.180 115.498 115.700 -0.037 0.000 2.646 505 S HA 0.669 5.139 4.470 0.000 0.000 0.273 505 S C 1.214 175.795 174.600 -0.031 0.000 1.168 505 S CA -0.074 58.104 58.200 -0.038 0.000 1.013 505 S CB 0.441 63.609 63.200 -0.053 0.000 1.098 505 S HN 0.631 nan 8.310 nan 0.000 0.544 506 G N 0.392 109.173 108.800 -0.032 0.000 2.564 506 G HA2 -0.260 3.700 3.960 0.000 0.000 0.309 506 G HA3 -0.260 3.700 3.960 0.000 0.000 0.309 506 G C -0.404 174.485 174.900 -0.018 0.000 1.320 506 G CA 0.283 45.368 45.100 -0.025 0.000 0.941 506 G HN 0.686 nan 8.290 nan 0.000 0.543 507 L N 1.776 122.990 121.223 -0.015 0.000 2.418 507 L HA 0.351 4.691 4.340 0.000 0.000 0.265 507 L C 1.058 177.921 176.870 -0.010 0.000 1.143 507 L CA -0.530 54.304 54.840 -0.011 0.000 0.809 507 L CB 0.845 42.898 42.059 -0.010 0.000 1.124 507 L HN 0.931 nan 8.230 nan 0.000 0.456 508 N N 0.645 119.340 118.700 -0.009 0.000 2.566 508 N HA 0.092 4.832 4.740 0.000 0.000 0.299 508 N C 0.570 176.076 175.510 -0.007 0.000 1.277 508 N CA -0.536 52.509 53.050 -0.008 0.000 0.965 508 N CB 0.370 38.852 38.487 -0.008 0.000 1.142 508 N HN 0.469 nan 8.380 nan 0.000 0.596 509 E N 0.007 120.203 120.200 -0.006 0.000 2.054 509 E HA -0.290 4.060 4.350 0.000 0.000 0.225 509 E C 1.071 177.668 176.600 -0.004 0.000 1.048 509 E CA 2.373 58.770 56.400 -0.005 0.000 0.899 509 E CB -0.794 28.904 29.700 -0.004 0.000 0.801 509 E HN 0.843 nan 8.360 nan 0.000 0.495 510 D N -0.556 119.841 120.400 -0.004 0.000 2.182 510 D HA -0.172 4.468 4.640 0.000 0.000 0.201 510 D C 1.511 177.808 176.300 -0.004 0.000 0.986 510 D CA 1.535 55.533 54.000 -0.004 0.000 0.847 510 D CB 0.007 40.805 40.800 -0.004 0.000 0.942 510 D HN 0.312 nan 8.370 nan 0.000 0.467 511 E N -0.562 119.635 120.200 -0.005 0.000 2.216 511 E HA -0.007 4.343 4.350 0.000 0.000 0.192 511 E C 2.164 178.761 176.600 -0.006 0.000 0.988 511 E CA 0.237 56.634 56.400 -0.006 0.000 0.834 511 E CB 0.176 29.872 29.700 -0.006 0.000 0.772 511 E HN 0.429 nan 8.360 nan 0.000 0.479 512 I N 1.069 121.636 120.570 -0.006 0.000 2.233 512 I HA -0.279 3.891 4.170 0.000 0.000 0.243 512 I C 2.723 178.838 176.117 -0.004 0.000 1.093 512 I CA 1.145 62.443 61.300 -0.005 0.000 1.380 512 I CB -0.095 37.902 38.000 -0.004 0.000 1.067 512 I HN 0.147 nan 8.210 nan 0.000 0.413 513 Q N 1.084 120.881 119.800 -0.004 0.000 2.050 513 Q HA -0.241 4.099 4.340 0.000 0.000 0.202 513 Q C 2.199 178.197 176.000 -0.004 0.000 0.980 513 Q CA 1.655 57.456 55.803 -0.003 0.000 0.840 513 Q CB 0.130 28.866 28.738 -0.003 0.000 0.898 513 Q HN 0.371 nan 8.270 nan 0.000 0.424 514 K N -0.081 120.316 120.400 -0.005 0.000 1.973 514 K HA -0.206 4.114 4.320 0.000 0.000 0.212 514 K C 2.130 178.726 176.600 -0.006 0.000 1.047 514 K CA 1.593 57.877 56.287 -0.005 0.000 0.937 514 K CB -0.310 32.187 32.500 -0.006 0.000 0.721 514 K HN 0.180 nan 8.250 nan 0.000 0.440 515 M N 1.523 121.118 119.600 -0.007 0.000 2.147 515 M HA -0.230 4.250 4.480 0.000 0.000 0.253 515 M C 1.875 178.170 176.300 -0.008 0.000 1.075 515 M CA 1.668 56.963 55.300 -0.009 0.000 1.085 515 M CB -0.785 31.809 32.600 -0.008 0.000 1.305 515 M HN 0.024 nan 8.290 nan 0.000 0.409 516 V N 0.528 120.439 119.914 -0.006 0.000 2.227 516 V HA -0.431 3.689 4.120 0.000 0.000 0.249 516 V C 2.370 178.461 176.094 -0.005 0.000 1.046 516 V CA 2.775 65.072 62.300 -0.004 0.000 1.015 516 V CB -0.910 30.912 31.823 -0.003 0.000 0.648 516 V HN 0.546 nan 8.190 nan 0.000 0.460 517 R N 0.131 120.628 120.500 -0.004 0.000 2.159 517 R HA -0.271 4.069 4.340 0.000 0.000 0.249 517 R C 1.894 178.191 176.300 -0.005 0.000 1.136 517 R CA 2.423 58.521 56.100 -0.004 0.000 0.951 517 R CB -0.791 29.507 30.300 -0.004 0.000 0.876 517 R HN 0.704 nan 8.270 nan 0.000 0.440 518 D N -0.357 120.039 120.400 -0.007 0.000 2.264 518 D HA -0.080 4.560 4.640 0.000 0.000 0.208 518 D C 1.556 177.849 176.300 -0.011 0.000 0.966 518 D CA 1.221 55.215 54.000 -0.009 0.000 0.864 518 D CB -0.174 40.619 40.800 -0.011 0.000 0.933 518 D HN 0.350 nan 8.370 nan 0.000 0.499 519 A N 0.622 123.435 122.820 -0.012 0.000 1.898 519 A HA -0.097 4.223 4.320 0.000 0.000 0.214 519 A C 2.096 179.676 177.584 -0.007 0.000 1.183 519 A CA 1.128 53.157 52.037 -0.013 0.000 0.622 519 A CB -0.465 18.527 19.000 -0.012 0.000 0.824 519 A HN 0.065 nan 8.150 nan 0.000 0.444 520 E N 0.576 120.774 120.200 -0.004 0.000 2.086 520 E HA -0.218 4.132 4.350 0.000 0.000 0.205 520 E C 1.940 178.540 176.600 -0.001 0.000 1.027 520 E CA 2.054 58.453 56.400 -0.002 0.000 0.830 520 E CB -0.446 29.253 29.700 -0.001 0.000 0.751 520 E HN 0.511 nan 8.360 nan 0.000 0.456 521 A N -0.292 122.527 122.820 -0.002 0.000 2.119 521 A HA -0.033 4.287 4.320 0.000 0.000 0.217 521 A C 1.578 179.163 177.584 0.000 0.000 1.153 521 A CA 1.052 53.088 52.037 -0.001 0.000 0.692 521 A CB -0.097 18.902 19.000 -0.001 0.000 0.799 521 A HN 0.186 nan 8.150 nan 0.000 0.458 522 N N -0.587 118.112 118.700 -0.002 0.000 2.204 522 N HA 0.271 5.011 4.740 0.000 0.000 0.219 522 N C 1.438 176.950 175.510 0.003 0.000 1.151 522 N CA 0.709 53.758 53.050 -0.002 0.000 0.867 522 N CB 0.472 38.953 38.487 -0.011 0.000 1.043 522 N HN 0.392 nan 8.380 nan 0.000 0.516 523 A N 1.358 124.181 122.820 0.006 0.000 1.859 523 A HA -0.236 4.084 4.320 0.000 0.000 0.217 523 A C 2.141 179.736 177.584 0.019 0.000 1.198 523 A CA 1.782 53.826 52.037 0.011 0.000 0.629 523 A CB -0.533 18.473 19.000 0.010 0.000 0.830 523 A HN 0.254 nan 8.150 nan 0.000 0.446 524 E N 0.195 120.406 120.200 0.018 0.000 2.065 524 E HA -0.172 4.178 4.350 0.000 0.000 0.201 524 E C 2.035 178.656 176.600 0.035 0.000 1.016 524 E CA 2.122 58.536 56.400 0.024 0.000 0.818 524 E CB -0.665 29.047 29.700 0.019 0.000 0.749 524 E HN 0.498 nan 8.360 nan 0.000 0.453 525 A N 0.353 123.193 122.820 0.033 0.000 1.978 525 A HA -0.218 4.102 4.320 0.000 0.000 0.220 525 A C 1.945 179.573 177.584 0.074 0.000 1.170 525 A CA 2.048 54.113 52.037 0.048 0.000 0.636 525 A CB -0.758 18.261 19.000 0.032 0.000 0.810 525 A HN 0.318 nan 8.150 nan 0.000 0.448 526 D N -0.793 119.639 120.400 0.052 0.000 2.117 526 D HA -0.070 4.570 4.640 0.000 0.000 0.198 526 D C 2.186 178.553 176.300 0.113 0.000 0.982 526 D CA 0.951 54.991 54.000 0.066 0.000 0.828 526 D CB -0.253 40.560 40.800 0.023 0.000 0.967 526 D HN 0.412 nan 8.370 nan 0.000 0.464 527 R N 0.373 120.919 120.500 0.076 0.000 2.105 527 R HA -0.104 4.237 4.340 0.000 0.000 0.239 527 R C 2.112 178.460 176.300 0.080 0.000 1.135 527 R CA 1.026 57.166 56.100 0.068 0.000 0.967 527 R CB -0.028 30.297 30.300 0.042 0.000 0.861 527 R HN 0.044 nan 8.270 nan 0.000 0.442 528 K N 0.501 120.955 120.400 0.090 0.000 2.155 528 K HA -0.130 4.190 4.320 0.000 0.000 0.203 528 K C 1.798 178.455 176.600 0.095 0.000 1.052 528 K CA 1.196 57.528 56.287 0.075 0.000 0.948 528 K CB -0.208 32.334 32.500 0.070 0.000 0.728 528 K HN 0.090 nan 8.250 nan 0.000 0.448 529 F N 2.889 122.840 119.950 0.003 0.000 2.102 529 F HA -0.163 4.364 4.527 0.000 0.000 0.298 529 F C 2.543 178.345 175.800 0.003 0.000 1.105 529 F CA 2.013 60.015 58.000 0.003 0.000 1.239 529 F CB -0.248 38.756 39.000 0.006 0.000 0.991 529 F HN 0.178 nan 8.300 nan 0.000 0.474 530 E N 0.704 121.011 120.200 0.179 0.000 2.023 530 E HA -0.278 4.072 4.350 0.000 0.000 0.196 530 E C 2.087 178.679 176.600 -0.014 0.000 1.003 530 E CA 1.944 58.399 56.400 0.091 0.000 0.809 530 E CB -0.484 29.279 29.700 0.104 0.000 0.755 530 E HN 0.584 nan 8.360 nan 0.000 0.449 531 E N 0.234 120.434 120.200 0.001 0.000 2.113 531 E HA -0.255 4.095 4.350 0.000 0.000 0.210 531 E C 2.237 178.799 176.600 -0.064 0.000 1.040 531 E CA 1.818 58.205 56.400 -0.021 0.000 0.847 531 E CB -0.303 29.392 29.700 -0.008 0.000 0.755 531 E HN 0.221 nan 8.360 nan 0.000 0.459 532 L N 0.254 121.413 121.223 -0.106 0.000 2.109 532 L HA -0.102 4.238 4.340 0.000 0.000 0.207 532 L C 2.207 178.936 176.870 -0.236 0.000 1.086 532 L CA 1.147 55.886 54.840 -0.169 0.000 0.760 532 L CB -0.155 41.778 42.059 -0.210 0.000 0.910 532 L HN -0.046 nan 8.230 nan 0.000 0.437 533 V N -0.013 119.715 119.914 -0.309 0.000 2.407 533 V HA -0.331 3.789 4.120 0.000 0.000 0.248 533 V C 2.615 178.617 176.094 -0.154 0.000 1.055 533 V CA 2.082 64.210 62.300 -0.287 0.000 1.049 533 V CB -0.583 31.093 31.823 -0.245 0.000 0.662 533 V HN 0.698 nan 8.190 nan 0.000 0.455 534 Q N -1.129 118.609 119.800 -0.103 0.000 2.291 534 Q HA -0.185 4.155 4.340 0.000 0.000 0.205 534 Q C 2.009 177.966 176.000 -0.072 0.000 0.970 534 Q CA 1.853 57.619 55.803 -0.061 0.000 0.876 534 Q CB 0.069 28.787 28.738 -0.033 0.000 0.935 534 Q HN 0.608 nan 8.270 nan 0.000 0.455 535 T N -0.479 114.019 114.554 -0.093 0.000 3.033 535 T HA 0.043 4.393 4.350 0.000 0.000 0.248 535 T C 1.567 176.199 174.700 -0.114 0.000 1.040 535 T CA 0.413 62.462 62.100 -0.085 0.000 1.133 535 T CB 0.068 68.893 68.868 -0.073 0.000 0.895 535 T HN 0.281 nan 8.240 nan 0.000 0.465 536 R N 1.272 121.688 120.500 -0.140 0.000 2.120 536 R HA -0.068 4.272 4.340 0.000 0.000 0.234 536 R C 1.739 177.935 176.300 -0.173 0.000 1.123 536 R CA 1.530 57.541 56.100 -0.150 0.000 0.975 536 R CB -0.052 30.139 30.300 -0.182 0.000 0.866 536 R HN 0.199 nan 8.270 nan 0.000 0.446 537 N N 0.513 119.085 118.700 -0.213 0.000 2.220 537 N HA -0.092 4.648 4.740 0.000 0.000 0.182 537 N C 1.583 176.729 175.510 -0.606 0.000 1.023 537 N CA 1.148 53.974 53.050 -0.372 0.000 0.856 537 N CB -0.201 38.114 38.487 -0.287 0.000 0.997 537 N HN 0.319 nan 8.380 nan 0.000 0.429 538 Q N -0.129 119.486 119.800 -0.308 0.000 2.181 538 Q HA -0.032 4.308 4.340 0.000 0.000 0.205 538 Q C 1.964 177.911 176.000 -0.089 0.000 0.980 538 Q CA 1.484 57.210 55.803 -0.129 0.000 0.862 538 Q CB -0.259 28.464 28.738 -0.025 0.000 0.905 538 Q HN 0.415 nan 8.270 nan 0.000 0.429 539 G N 0.695 109.423 108.800 -0.120 0.000 2.395 539 G HA2 -0.263 3.697 3.960 0.000 0.000 0.214 539 G HA3 -0.263 3.697 3.960 0.000 0.000 0.214 539 G C 1.082 175.944 174.900 -0.062 0.000 1.177 539 G CA 0.678 45.736 45.100 -0.071 0.000 0.794 539 G HN 0.242 nan 8.290 nan 0.000 0.532 540 D N 0.516 120.849 120.400 -0.111 0.000 2.154 540 D HA -0.211 4.429 4.640 0.000 0.000 0.190 540 D C 2.139 178.516 176.300 0.128 0.000 1.003 540 D CA 1.233 55.205 54.000 -0.047 0.000 0.849 540 D CB -0.257 40.489 40.800 -0.090 0.000 0.942 540 D HN 0.316 nan 8.370 nan 0.000 0.446 541 H N -0.070 119.065 119.070 0.107 0.000 2.319 541 H HA -0.117 4.439 4.556 -0.000 0.000 0.299 541 H C 2.168 177.548 175.328 0.087 0.000 1.092 541 H CA 1.064 57.181 56.048 0.116 0.000 1.302 541 H CB -0.941 28.854 29.762 0.056 0.000 1.373 541 H HN 0.216 nan 8.280 nan 0.000 0.497 542 L N 0.807 122.125 121.223 0.159 0.000 2.131 542 L HA -0.087 4.253 4.340 0.000 0.000 0.210 542 L C 2.328 179.229 176.870 0.051 0.000 1.092 542 L CA 1.145 56.035 54.840 0.083 0.000 0.759 542 L CB -0.827 41.256 42.059 0.040 0.000 0.903 542 L HN 0.241 nan 8.230 nan 0.000 0.435 543 L N -1.465 119.770 121.223 0.020 0.000 1.988 543 L HA -0.209 4.131 4.340 0.000 0.000 0.207 543 L C 2.630 179.466 176.870 -0.057 0.000 1.071 543 L CA 1.397 56.195 54.840 -0.070 0.000 0.744 543 L CB -0.596 41.354 42.059 -0.181 0.000 0.893 543 L HN 0.379 nan 8.230 nan 0.000 0.433 544 H N -1.110 117.983 119.070 0.038 0.000 2.270 544 H HA -0.174 4.382 4.556 0.000 0.000 0.299 544 H C 2.555 177.897 175.328 0.023 0.000 1.077 544 H CA 1.792 57.860 56.048 0.032 0.000 1.294 544 H CB -0.363 29.427 29.762 0.047 0.000 1.371 544 H HN 0.395 nan 8.280 nan 0.000 0.491 545 S N -0.133 115.671 115.700 0.173 0.000 2.383 545 S HA -0.162 4.308 4.470 0.000 0.000 0.229 545 S C 2.147 176.781 174.600 0.057 0.000 1.030 545 S CA 1.772 60.026 58.200 0.090 0.000 1.002 545 S CB -0.291 62.949 63.200 0.068 0.000 0.829 545 S HN 0.442 nan 8.310 nan 0.000 0.467 546 T N 2.003 116.586 114.554 0.047 0.000 2.569 546 T HA -0.109 4.241 4.350 0.000 0.000 0.263 546 T C 1.835 176.547 174.700 0.019 0.000 1.074 546 T CA 1.675 63.788 62.100 0.023 0.000 1.176 546 T CB -0.375 68.498 68.868 0.009 0.000 0.863 546 T HN 0.447 nan 8.240 nan 0.000 0.410 547 R N 0.944 121.453 120.500 0.015 0.000 2.226 547 R HA -0.096 4.244 4.340 0.000 0.000 0.246 547 R C 2.367 178.683 176.300 0.026 0.000 1.161 547 R CA 1.309 57.418 56.100 0.015 0.000 0.997 547 R CB -0.185 30.122 30.300 0.011 0.000 0.870 547 R HN 0.348 nan 8.270 nan 0.000 0.465 548 K N 0.402 120.825 120.400 0.039 0.000 2.103 548 K HA -0.166 4.154 4.320 0.000 0.000 0.204 548 K C 2.053 178.666 176.600 0.022 0.000 1.052 548 K CA 1.171 57.478 56.287 0.035 0.000 0.945 548 K CB 0.152 32.678 32.500 0.043 0.000 0.722 548 K HN -0.036 nan 8.250 nan 0.000 0.443 549 Q N -0.183 119.630 119.800 0.021 0.000 2.167 549 Q HA -0.047 4.293 4.340 0.000 0.000 0.202 549 Q C 1.660 177.666 176.000 0.011 0.000 0.970 549 Q CA 1.203 57.014 55.803 0.015 0.000 0.855 549 Q CB 0.270 29.017 28.738 0.014 0.000 0.911 549 Q HN 0.163 nan 8.270 nan 0.000 0.438 550 V N -0.121 119.800 119.914 0.011 0.000 2.379 550 V HA -0.110 4.010 4.120 0.000 0.000 0.243 550 V C 1.992 178.091 176.094 0.008 0.000 1.035 550 V CA 1.705 64.009 62.300 0.007 0.000 1.035 550 V CB -0.348 31.479 31.823 0.006 0.000 0.673 550 V HN 0.377 nan 8.190 nan 0.000 0.457 551 E N 0.352 120.558 120.200 0.010 0.000 2.347 551 E HA -0.188 4.162 4.350 0.000 0.000 0.196 551 E C 1.925 178.530 176.600 0.009 0.000 1.008 551 E CA 0.950 57.356 56.400 0.010 0.000 0.852 551 E CB 0.204 29.912 29.700 0.014 0.000 0.783 551 E HN 0.848 nan 8.360 nan 0.000 0.505 552 E N -1.095 119.111 120.200 0.009 0.000 2.481 552 E HA 0.139 4.489 4.350 0.000 0.000 0.198 552 E C 1.299 177.903 176.600 0.005 0.000 1.027 552 E CA 0.366 56.771 56.400 0.007 0.000 0.900 552 E CB 0.641 30.346 29.700 0.007 0.000 0.993 552 E HN 0.125 nan 8.360 nan 0.000 0.482 553 A N 1.343 124.166 122.820 0.005 0.000 1.924 553 A HA 0.508 4.828 4.320 0.000 0.000 0.211 553 A C 1.496 179.082 177.584 0.003 0.000 1.198 553 A CA 0.921 52.961 52.037 0.004 0.000 0.657 553 A CB -0.417 18.585 19.000 0.004 0.000 0.852 553 A HN 0.537 nan 8.150 nan 0.000 0.454 554 G N -0.286 108.516 108.800 0.004 0.000 2.527 554 G HA2 -0.190 3.770 3.960 0.000 0.000 0.227 554 G HA3 -0.190 3.770 3.960 0.000 0.000 0.227 554 G C -0.494 174.408 174.900 0.003 0.000 1.291 554 G CA 0.096 45.198 45.100 0.003 0.000 0.904 554 G HN 0.237 nan 8.290 nan 0.000 0.577 555 D N 1.235 121.636 120.400 0.002 0.000 2.400 555 D HA 0.178 4.818 4.640 0.000 0.000 0.243 555 D C 1.248 177.549 176.300 0.001 0.000 1.184 555 D CA 0.420 54.421 54.000 0.002 0.000 0.853 555 D CB 0.258 41.059 40.800 0.002 0.000 0.944 555 D HN 0.275 nan 8.370 nan 0.000 0.501 556 K N 0.414 120.815 120.400 0.002 0.000 2.514 556 K HA 0.187 4.507 4.320 0.000 0.000 0.207 556 K C -0.037 176.564 176.600 0.001 0.000 1.035 556 K CA -0.481 55.807 56.287 0.001 0.000 1.113 556 K CB 0.969 33.470 32.500 0.002 0.000 0.846 556 K HN 0.077 nan 8.250 nan 0.000 0.491 557 L N 2.420 123.644 121.223 0.001 0.000 2.366 557 L HA 0.383 4.723 4.340 0.000 0.000 0.266 557 L C -2.670 174.200 176.870 0.001 0.000 1.010 557 L CA -1.810 53.031 54.840 0.001 0.000 0.879 557 L CB 1.232 43.292 42.059 0.002 0.000 1.228 557 L HN -0.146 nan 8.230 nan 0.000 0.439 558 P HA 0.106 nan 4.420 nan 0.000 0.262 558 P C 0.396 177.696 177.300 -0.000 0.000 1.199 558 P CA 0.035 63.135 63.100 0.000 0.000 0.763 558 P CB 1.005 32.705 31.700 -0.000 0.000 0.790 559 A N 2.915 125.735 122.820 -0.000 0.000 2.292 559 A HA -0.147 4.173 4.320 0.000 0.000 0.205 559 A C 1.239 178.822 177.584 -0.001 0.000 1.243 559 A CA 1.263 53.300 52.037 -0.001 0.000 0.783 559 A CB -0.768 18.232 19.000 -0.001 0.000 0.760 559 A HN 0.446 nan 8.150 nan 0.000 0.498 560 D N -1.250 119.149 120.400 -0.001 0.000 2.380 560 D HA 0.028 4.668 4.640 0.000 0.000 0.212 560 D C 1.081 177.380 176.300 -0.002 0.000 1.021 560 D CA 0.471 54.470 54.000 -0.001 0.000 0.884 560 D CB 0.225 41.024 40.800 -0.001 0.000 1.001 560 D HN 0.290 nan 8.370 nan 0.000 0.506 561 D N -0.391 120.008 120.400 -0.001 0.000 2.380 561 D HA -0.036 4.604 4.640 0.000 0.000 0.212 561 D C 1.844 178.143 176.300 -0.002 0.000 1.021 561 D CA 0.218 54.217 54.000 -0.002 0.000 0.884 561 D CB 0.479 41.279 40.800 -0.001 0.000 1.001 561 D HN -0.045 nan 8.370 nan 0.000 0.506 562 K N 1.334 121.733 120.400 -0.002 0.000 1.969 562 K HA -0.132 4.188 4.320 0.000 0.000 0.216 562 K C 1.683 178.281 176.600 -0.003 0.000 1.048 562 K CA 1.438 57.723 56.287 -0.002 0.000 0.948 562 K CB -0.736 31.763 32.500 -0.001 0.000 0.726 562 K HN 0.001 nan 8.250 nan 0.000 0.442 563 T N 1.490 116.043 114.554 -0.003 0.000 2.515 563 T HA -0.341 4.009 4.350 0.000 0.000 0.246 563 T C 1.868 176.566 174.700 -0.005 0.000 1.268 563 T CA 2.978 65.076 62.100 -0.004 0.000 1.136 563 T CB -0.946 67.921 68.868 -0.003 0.000 0.847 563 T HN 0.524 nan 8.240 nan 0.000 0.442 564 A N 1.026 123.843 122.820 -0.004 0.000 1.859 564 A HA -0.135 4.185 4.320 0.000 0.000 0.218 564 A C 2.401 179.982 177.584 -0.006 0.000 1.209 564 A CA 2.171 54.205 52.037 -0.005 0.000 0.639 564 A CB -0.997 18.001 19.000 -0.004 0.000 0.835 564 A HN 0.613 nan 8.150 nan 0.000 0.450 565 I N -0.868 119.699 120.570 -0.006 0.000 2.361 565 I HA -0.204 3.966 4.170 0.000 0.000 0.251 565 I C 2.577 178.688 176.117 -0.010 0.000 1.133 565 I CA 1.134 62.430 61.300 -0.007 0.000 1.413 565 I CB -0.440 37.557 38.000 -0.005 0.000 1.073 565 I HN 0.362 nan 8.210 nan 0.000 0.424 566 E N 1.141 121.335 120.200 -0.009 0.000 2.049 566 E HA -0.219 4.131 4.350 0.000 0.000 0.198 566 E C 2.387 178.980 176.600 -0.013 0.000 1.007 566 E CA 2.103 58.497 56.400 -0.010 0.000 0.809 566 E CB -0.198 29.497 29.700 -0.008 0.000 0.749 566 E HN 0.543 nan 8.360 nan 0.000 0.450 567 S N 0.697 116.391 115.700 -0.011 0.000 2.400 567 S HA -0.109 4.361 4.470 0.000 0.000 0.232 567 S C 2.165 176.757 174.600 -0.014 0.000 1.025 567 S CA 1.242 59.435 58.200 -0.012 0.000 0.993 567 S CB -0.252 62.943 63.200 -0.009 0.000 0.808 567 S HN 0.321 nan 8.310 nan 0.000 0.478 568 A N 1.397 124.209 122.820 -0.014 0.000 1.929 568 A HA 0.254 4.574 4.320 0.000 0.000 0.216 568 A C 2.156 179.727 177.584 -0.021 0.000 1.176 568 A CA 0.947 52.975 52.037 -0.015 0.000 0.628 568 A CB -0.624 18.368 19.000 -0.012 0.000 0.816 568 A HN 0.422 nan 8.150 nan 0.000 0.444 569 L N -0.445 120.764 121.223 -0.024 0.000 2.027 569 L HA -0.102 4.238 4.340 0.000 0.000 0.206 569 L C 2.678 179.526 176.870 -0.036 0.000 1.074 569 L CA 2.190 57.009 54.840 -0.034 0.000 0.745 569 L CB -1.000 41.035 42.059 -0.040 0.000 0.898 569 L HN 0.316 nan 8.230 nan 0.000 0.433 570 T N -0.305 114.231 114.554 -0.029 0.000 2.760 570 T HA -0.298 4.052 4.350 0.000 0.000 0.269 570 T C 1.881 176.565 174.700 -0.026 0.000 1.047 570 T CA 1.438 63.522 62.100 -0.027 0.000 1.139 570 T CB -0.390 68.466 68.868 -0.020 0.000 0.855 570 T HN 0.467 nan 8.240 nan 0.000 0.471 571 A N 1.476 124.281 122.820 -0.024 0.000 1.826 571 A HA 0.061 4.381 4.320 0.000 0.000 0.214 571 A C 2.176 179.743 177.584 -0.028 0.000 1.212 571 A CA 1.190 53.213 52.037 -0.023 0.000 0.605 571 A CB -1.074 17.915 19.000 -0.019 0.000 0.861 571 A HN 0.383 nan 8.150 nan 0.000 0.447 572 L N 0.420 121.624 121.223 -0.031 0.000 2.211 572 L HA -0.251 4.089 4.340 0.000 0.000 0.216 572 L C 2.105 178.948 176.870 -0.045 0.000 1.092 572 L CA 2.668 57.486 54.840 -0.037 0.000 0.767 572 L CB -0.703 41.332 42.059 -0.040 0.000 0.894 572 L HN 0.657 nan 8.230 nan 0.000 0.437 573 E N -1.305 118.867 120.200 -0.045 0.000 2.051 573 E HA -0.180 4.170 4.350 0.000 0.000 0.189 573 E C 1.990 178.567 176.600 -0.038 0.000 0.979 573 E CA 1.486 57.856 56.400 -0.049 0.000 0.803 573 E CB -0.051 29.619 29.700 -0.050 0.000 0.761 573 E HN 0.722 nan 8.360 nan 0.000 0.451 574 T N -1.319 113.217 114.554 -0.030 0.000 2.929 574 T HA -0.007 4.344 4.350 0.000 0.000 0.271 574 T C 1.806 176.492 174.700 -0.024 0.000 1.085 574 T CA 1.050 63.136 62.100 -0.023 0.000 1.125 574 T CB -0.060 68.797 68.868 -0.019 0.000 0.874 574 T HN 0.173 nan 8.240 nan 0.000 0.494 575 A N 1.672 124.474 122.820 -0.029 0.000 1.874 575 A HA 0.351 4.672 4.320 0.000 0.000 0.214 575 A C 2.272 179.833 177.584 -0.039 0.000 1.189 575 A CA 0.765 52.783 52.037 -0.031 0.000 0.615 575 A CB -0.802 18.179 19.000 -0.032 0.000 0.830 575 A HN 0.487 nan 8.150 nan 0.000 0.443 576 L N -0.465 120.730 121.223 -0.046 0.000 2.447 576 L HA -0.128 4.212 4.340 0.000 0.000 0.225 576 L C 2.342 179.182 176.870 -0.049 0.000 1.148 576 L CA 1.477 56.283 54.840 -0.058 0.000 0.808 576 L CB -0.203 41.818 42.059 -0.064 0.000 0.928 576 L HN 0.407 nan 8.230 nan 0.000 0.448 577 K N -0.287 120.092 120.400 -0.034 0.000 2.356 577 K HA 0.075 4.395 4.320 0.000 0.000 0.195 577 K C 1.355 177.948 176.600 -0.012 0.000 1.037 577 K CA 0.364 56.639 56.287 -0.020 0.000 1.014 577 K CB 0.236 32.727 32.500 -0.015 0.000 0.815 577 K HN 0.284 nan 8.250 nan 0.000 0.507 578 G N 0.395 109.184 108.800 -0.018 0.000 2.546 578 G HA2 0.050 4.010 3.960 0.000 0.000 0.239 578 G HA3 0.050 4.010 3.960 0.000 0.000 0.239 578 G C -0.062 174.827 174.900 -0.019 0.000 1.476 578 G CA -0.237 44.856 45.100 -0.012 0.000 1.064 578 G HN 0.287 nan 8.290 nan 0.000 0.561 579 E N -1.067 119.123 120.200 -0.016 0.000 2.789 579 E HA 0.045 4.395 4.350 0.000 0.000 0.217 579 E C -0.798 175.783 176.600 -0.031 0.000 0.970 579 E CA -0.243 56.140 56.400 -0.029 0.000 1.201 579 E CB 0.902 30.609 29.700 0.012 0.000 1.069 579 E HN 0.344 nan 8.360 nan 0.000 0.499 580 D N 1.969 122.353 120.400 -0.026 0.000 2.551 580 D HA 0.053 4.693 4.640 0.000 0.000 0.223 580 D C 0.986 177.266 176.300 -0.034 0.000 1.144 580 D CA 0.223 54.209 54.000 -0.024 0.000 1.025 580 D CB 0.113 40.904 40.800 -0.016 0.000 1.085 580 D HN -0.085 nan 8.370 nan 0.000 0.506 581 K N 1.586 121.961 120.400 -0.043 0.000 2.067 581 K HA -0.355 3.965 4.320 0.000 0.000 0.226 581 K C 1.798 178.376 176.600 -0.036 0.000 1.046 581 K CA 2.443 58.702 56.287 -0.048 0.000 0.967 581 K CB -0.185 32.290 32.500 -0.042 0.000 0.749 581 K HN 0.458 nan 8.250 nan 0.000 0.456 582 A N 0.106 122.910 122.820 -0.027 0.000 1.978 582 A HA -0.108 4.212 4.320 0.000 0.000 0.220 582 A C 2.184 179.755 177.584 -0.021 0.000 1.170 582 A CA 1.980 54.005 52.037 -0.021 0.000 0.636 582 A CB -0.636 18.355 19.000 -0.015 0.000 0.810 582 A HN 0.484 nan 8.150 nan 0.000 0.448 583 A N -0.588 122.219 122.820 -0.022 0.000 2.067 583 A HA 0.139 4.459 4.320 0.000 0.000 0.217 583 A C 1.957 179.527 177.584 -0.025 0.000 1.156 583 A CA 1.134 53.158 52.037 -0.021 0.000 0.683 583 A CB -0.414 18.574 19.000 -0.019 0.000 0.808 583 A HN 0.508 nan 8.150 nan 0.000 0.455 584 I N -1.283 119.268 120.570 -0.031 0.000 2.585 584 I HA -0.096 4.074 4.170 0.000 0.000 0.254 584 I C 2.255 178.353 176.117 -0.032 0.000 1.129 584 I CA 0.793 62.071 61.300 -0.037 0.000 1.455 584 I CB -0.255 37.716 38.000 -0.050 0.000 1.111 584 I HN 0.306 nan 8.210 nan 0.000 0.433 585 E N 1.176 121.359 120.200 -0.029 0.000 2.153 585 E HA -0.173 4.177 4.350 0.000 0.000 0.194 585 E C 2.222 178.811 176.600 -0.018 0.000 0.988 585 E CA 1.308 57.694 56.400 -0.023 0.000 0.811 585 E CB -0.001 29.687 29.700 -0.020 0.000 0.746 585 E HN 0.498 nan 8.360 nan 0.000 0.466 586 A N 0.598 123.408 122.820 -0.017 0.000 1.943 586 A HA -0.037 4.283 4.320 0.000 0.000 0.213 586 A C 1.786 179.362 177.584 -0.014 0.000 1.181 586 A CA 0.516 52.544 52.037 -0.014 0.000 0.653 586 A CB 0.070 19.062 19.000 -0.013 0.000 0.833 586 A HN -0.077 nan 8.150 nan 0.000 0.451 587 K N -0.273 120.117 120.400 -0.018 0.000 2.360 587 K HA 0.008 4.328 4.320 0.000 0.000 0.201 587 K C 1.627 178.217 176.600 -0.018 0.000 1.046 587 K CA 1.167 57.443 56.287 -0.018 0.000 0.945 587 K CB -0.400 32.087 32.500 -0.023 0.000 0.750 587 K HN 0.601 nan 8.250 nan 0.000 0.464 588 M N -0.481 119.109 119.600 -0.017 0.000 2.357 588 M HA -0.080 4.400 4.480 0.000 0.000 0.266 588 M C 2.113 178.408 176.300 -0.009 0.000 1.095 588 M CA 0.937 56.229 55.300 -0.013 0.000 1.156 588 M CB -0.007 32.585 32.600 -0.013 0.000 1.365 588 M HN -0.073 nan 8.290 nan 0.000 0.447 589 Q N 1.072 120.867 119.800 -0.009 0.000 2.291 589 Q HA -0.171 4.169 4.340 0.000 0.000 0.205 589 Q C 1.625 177.621 176.000 -0.007 0.000 0.970 589 Q CA 1.553 57.352 55.803 -0.007 0.000 0.876 589 Q CB 0.027 28.761 28.738 -0.007 0.000 0.935 589 Q HN 0.566 nan 8.270 nan 0.000 0.455 590 E N -0.789 119.406 120.200 -0.009 0.000 2.042 590 E HA -0.131 4.219 4.350 0.000 0.000 0.189 590 E C 1.777 178.372 176.600 -0.008 0.000 0.974 590 E CA 0.698 57.093 56.400 -0.008 0.000 0.806 590 E CB -0.148 29.545 29.700 -0.011 0.000 0.769 590 E HN 0.407 nan 8.360 nan 0.000 0.451 591 L N 1.399 122.617 121.223 -0.009 0.000 1.989 591 L HA -0.155 4.185 4.340 0.000 0.000 0.211 591 L C 2.371 179.238 176.870 -0.004 0.000 1.071 591 L CA 2.317 57.152 54.840 -0.008 0.000 0.749 591 L CB -0.838 41.216 42.059 -0.010 0.000 0.890 591 L HN 0.244 nan 8.230 nan 0.000 0.431 592 A N -0.990 121.828 122.820 -0.003 0.000 1.870 592 A HA -0.396 3.924 4.320 0.000 0.000 0.219 592 A C 2.104 179.687 177.584 -0.001 0.000 1.224 592 A CA 2.480 54.516 52.037 -0.001 0.000 0.650 592 A CB -1.015 17.985 19.000 -0.000 0.000 0.836 592 A HN 0.664 nan 8.150 nan 0.000 0.454 593 Q N -0.905 118.893 119.800 -0.002 0.000 2.007 593 Q HA -0.268 4.072 4.340 0.000 0.000 0.214 593 Q C 2.077 178.075 176.000 -0.002 0.000 1.031 593 Q CA 3.056 58.857 55.803 -0.002 0.000 0.886 593 Q CB -0.801 27.934 28.738 -0.003 0.000 0.992 593 Q HN 0.860 nan 8.270 nan 0.000 0.415 594 V N -2.694 117.218 119.914 -0.003 0.000 3.078 594 V HA -0.089 4.031 4.120 0.000 0.000 0.265 594 V C 1.625 177.718 176.094 -0.002 0.000 1.122 594 V CA 1.710 64.008 62.300 -0.003 0.000 1.141 594 V CB -0.122 31.699 31.823 -0.004 0.000 0.735 594 V HN 0.149 nan 8.190 nan 0.000 0.498 595 S N -0.048 115.651 115.700 -0.001 0.000 2.562 595 S HA -0.030 4.440 4.470 0.000 0.000 0.221 595 S C 1.734 176.335 174.600 0.001 0.000 0.975 595 S CA 0.842 59.043 58.200 0.000 0.000 0.918 595 S CB -0.203 62.998 63.200 0.002 0.000 0.772 595 S HN 0.621 nan 8.310 nan 0.000 0.531 596 Q N 1.940 121.741 119.800 0.000 0.000 2.508 596 Q HA 0.038 4.378 4.340 0.000 0.000 0.214 596 Q C 1.449 177.449 176.000 0.001 0.000 0.979 596 Q CA 1.079 56.882 55.803 0.001 0.000 0.911 596 Q CB -0.156 28.582 28.738 0.000 0.000 0.969 596 Q HN 0.169 nan 8.270 nan 0.000 0.504 597 K N -1.208 119.192 120.400 0.001 0.000 2.410 597 K HA 0.140 4.460 4.320 0.000 0.000 0.200 597 K C 0.459 177.060 176.600 0.001 0.000 1.023 597 K CA 0.087 56.374 56.287 0.001 0.000 1.149 597 K CB 0.176 32.676 32.500 0.000 0.000 0.859 597 K HN 0.186 nan 8.250 nan 0.000 0.514 598 L N -0.755 120.469 121.223 0.002 0.000 3.031 598 L HA 0.190 4.530 4.340 0.000 0.000 0.167 598 L C 1.259 178.131 176.870 0.003 0.000 1.203 598 L CA 0.694 55.535 54.840 0.003 0.000 0.857 598 L CB -0.592 41.469 42.059 0.003 0.000 1.368 598 L HN -0.006 nan 8.230 nan 0.000 0.534 599 M N 0.716 120.319 119.600 0.004 0.000 2.345 599 M HA -0.332 4.148 4.480 0.000 0.000 0.253 599 M C 2.098 178.400 176.300 0.003 0.000 1.068 599 M CA 2.388 57.690 55.300 0.004 0.000 1.069 599 M CB -2.429 30.173 32.600 0.003 0.000 1.292 599 M HN 0.450 nan 8.290 nan 0.000 0.430 600 E N 1.479 121.680 120.200 0.002 0.000 2.295 600 E HA -0.288 4.062 4.350 0.000 0.000 0.240 600 E C 1.697 178.298 176.600 0.002 0.000 0.917 600 E CA 2.785 59.186 56.400 0.002 0.000 0.956 600 E CB -1.346 28.355 29.700 0.001 0.000 0.956 600 E HN 0.505 nan 8.360 nan 0.000 0.549 601 I N 0.761 121.332 120.570 0.002 0.000 2.600 601 I HA -0.286 3.884 4.170 0.000 0.000 0.230 601 I C 1.871 177.988 176.117 0.002 0.000 0.913 601 I CA 2.461 63.762 61.300 0.002 0.000 1.228 601 I CB -2.041 35.960 38.000 0.002 0.000 0.943 601 I HN 0.815 nan 8.210 nan 0.000 0.391 602 A N 0.000 122.821 122.820 0.002 0.000 2.254 602 A HA 0.000 4.320 4.320 0.000 0.000 0.244 602 A CA 0.000 52.038 52.037 0.002 0.000 0.836 602 A CB 0.000 19.001 19.000 0.002 0.000 0.831 602 A HN 0.000 nan 8.150 nan 0.000 0.486