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_E DATA FIRST_RESID 389 DATA SEQUENCE VLLLDVTPLS LGIETMGGVM TTLIAKNTTI PTKHSQVFST AEDNQSAVTI DATA SEQUENCE HVLQGERKRA ADNKSLGQFN LDGINPAPRG MPQIEVTFDI DADGILHVSA DATA SEQUENCE KDKNSGKEQK ITIKASSGLN EDEIQKMVRD AEANAEADRK FEELVQTRNQ DATA SEQUENCE GDHLLHSTRK QVXXXXXXXX XDDKTAIESA LTALETALKG EDKAAIEAKM DATA SEQUENCE QELAQVSQKL ME 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 389 V HA 0.000 nan 4.120 nan 0.000 0.244 389 V C 0.000 176.098 176.094 0.006 0.000 1.182 389 V CA 0.000 62.304 62.300 0.006 0.000 1.235 389 V CB 0.000 31.827 31.823 0.007 0.000 1.184 390 L N 3.164 124.390 121.223 0.006 0.000 2.513 390 L HA 0.362 4.702 4.340 -0.000 0.000 0.222 390 L C 0.493 177.367 176.870 0.006 0.000 1.096 390 L CA 0.660 55.503 54.840 0.006 0.000 0.857 390 L CB 0.704 42.766 42.059 0.005 0.000 1.026 390 L HN 0.773 nan 8.230 nan 0.000 0.469 391 L N -1.227 120.000 121.223 0.007 0.000 2.327 391 L HA 0.742 5.082 4.340 -0.000 0.000 0.258 391 L C -1.193 175.682 176.870 0.009 0.000 1.024 391 L CA -0.982 53.862 54.840 0.007 0.000 0.825 391 L CB 1.683 43.746 42.059 0.006 0.000 1.386 391 L HN -0.123 nan 8.230 nan 0.000 0.417 392 L N 0.381 121.610 121.223 0.009 0.000 2.845 392 L HA 0.307 4.647 4.340 -0.000 0.000 0.256 392 L C -1.626 175.251 176.870 0.012 0.000 0.968 392 L CA -0.575 54.272 54.840 0.011 0.000 0.944 392 L CB 2.454 44.521 42.059 0.013 0.000 1.494 392 L HN 0.605 nan 8.230 nan 0.000 0.419 393 D N 2.065 122.473 120.400 0.013 0.000 2.274 393 D HA 0.518 5.158 4.640 -0.000 0.000 0.239 393 D C -0.555 175.755 176.300 0.016 0.000 1.104 393 D CA 0.126 54.133 54.000 0.013 0.000 0.840 393 D CB 1.967 42.774 40.800 0.011 0.000 1.100 393 D HN 0.300 nan 8.370 nan 0.000 0.477 394 V N -0.052 119.871 119.914 0.015 0.000 2.823 394 V HA 0.567 4.687 4.120 -0.000 0.000 0.312 394 V C 0.233 176.335 176.094 0.013 0.000 1.072 394 V CA -0.860 61.450 62.300 0.017 0.000 0.937 394 V CB 1.852 33.686 31.823 0.018 0.000 1.013 394 V HN 0.375 nan 8.190 nan 0.000 0.430 395 T N 5.193 119.755 114.554 0.013 0.000 2.784 395 T HA 0.288 4.638 4.350 -0.000 0.000 0.291 395 T C -1.019 173.687 174.700 0.011 0.000 0.942 395 T CA -0.435 61.671 62.100 0.010 0.000 1.161 395 T CB 0.869 69.742 68.868 0.008 0.000 0.885 395 T HN 0.851 nan 8.240 nan 0.000 0.534 396 P HA 0.072 nan 4.420 nan 0.000 0.226 396 P C -0.095 177.212 177.300 0.012 0.000 1.153 396 P CA 0.686 63.792 63.100 0.010 0.000 0.777 396 P CB 0.312 32.017 31.700 0.008 0.000 0.794 397 L N -1.844 119.388 121.223 0.014 0.000 2.469 397 L HA 0.282 4.622 4.340 -0.000 0.000 0.256 397 L C 0.142 177.024 176.870 0.019 0.000 1.006 397 L CA -1.030 53.820 54.840 0.017 0.000 0.832 397 L CB 2.073 44.143 42.059 0.020 0.000 1.421 397 L HN -0.405 nan 8.230 nan 0.000 0.410 398 S N 1.745 117.456 115.700 0.018 0.000 2.571 398 S HA 0.258 4.728 4.470 -0.000 0.000 0.298 398 S C -0.473 174.150 174.600 0.037 0.000 1.280 398 S CA 0.188 58.398 58.200 0.017 0.000 1.052 398 S CB -0.112 63.099 63.200 0.018 0.000 0.799 398 S HN 0.277 nan 8.310 nan 0.000 0.501 399 L N 1.967 123.212 121.223 0.036 0.000 2.436 399 L HA 0.755 5.095 4.340 -0.000 0.000 0.268 399 L C 0.472 177.361 176.870 0.032 0.000 0.974 399 L CA -0.421 54.492 54.840 0.120 0.000 0.826 399 L CB 2.142 44.336 42.059 0.225 0.000 1.291 399 L HN 0.863 nan 8.230 nan 0.000 0.406 400 G N 2.418 111.289 108.800 0.118 0.000 2.664 400 G HA2 0.616 4.576 3.960 -0.000 0.000 0.303 400 G HA3 0.616 4.576 3.960 -0.000 0.000 0.303 400 G C -1.606 173.413 174.900 0.198 0.000 1.243 400 G CA -0.534 44.544 45.100 -0.036 0.000 0.826 400 G HN 0.633 nan 8.290 nan 0.000 0.498 401 I N -1.920 118.697 120.570 0.080 0.000 2.957 401 I HA 0.797 4.967 4.170 -0.000 0.000 0.310 401 I C -0.261 175.879 176.117 0.039 0.000 1.063 401 I CA -0.966 60.347 61.300 0.021 0.000 1.033 401 I CB 2.381 40.235 38.000 -0.244 0.000 1.230 401 I HN 0.643 nan 8.210 nan 0.000 0.447 402 E N 2.527 122.827 120.200 0.167 0.000 2.301 402 E HA 0.503 4.853 4.350 -0.000 0.000 0.275 402 E C -0.913 175.802 176.600 0.192 0.000 1.030 402 E CA -0.379 56.182 56.400 0.269 0.000 0.852 402 E CB 1.304 31.225 29.700 0.368 0.000 1.060 402 E HN 0.842 nan 8.360 nan 0.000 0.401 403 T N 0.700 115.328 114.554 0.124 0.000 2.831 403 T HA 0.312 4.662 4.350 -0.000 0.000 0.287 403 T C 0.379 175.124 174.700 0.074 0.000 1.070 403 T CA -1.039 61.112 62.100 0.085 0.000 1.010 403 T CB 0.804 69.733 68.868 0.100 0.000 1.264 403 T HN 0.648 nan 8.240 nan 0.000 0.532 404 M N 1.289 120.925 119.600 0.060 0.000 2.261 404 M HA 0.293 4.773 4.480 -0.000 0.000 0.350 404 M C 1.367 177.671 176.300 0.007 0.000 1.343 404 M CA 2.348 57.669 55.300 0.035 0.000 1.003 404 M CB -0.611 32.016 32.600 0.045 0.000 1.848 404 M HN 1.356 nan 8.290 nan 0.000 0.456 405 G N 2.487 111.287 108.800 -0.000 0.000 2.258 405 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.233 405 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.233 405 G C 0.741 175.669 174.900 0.045 0.000 1.006 405 G CA 0.231 45.316 45.100 -0.026 0.000 0.620 405 G HN 1.938 nan 8.290 nan 0.000 0.511 406 G N -1.513 107.333 108.800 0.076 0.000 2.145 406 G HA2 0.192 4.152 3.960 -0.000 0.000 0.176 406 G HA3 0.192 4.152 3.960 -0.000 0.000 0.176 406 G C 0.499 175.536 174.900 0.228 0.000 1.013 406 G CA 0.757 45.939 45.100 0.137 0.000 0.689 406 G HN 2.039 nan 8.290 nan 0.000 0.506 407 V N -1.741 118.277 119.914 0.174 0.000 2.904 407 V HA 0.798 4.918 4.120 -0.000 0.000 0.305 407 V C 0.980 177.154 176.094 0.133 0.000 1.067 407 V CA -0.969 61.441 62.300 0.183 0.000 1.044 407 V CB 1.822 33.708 31.823 0.104 0.000 1.050 407 V HN 0.409 nan 8.190 nan 0.000 0.475 408 M N 2.434 122.108 119.600 0.123 0.000 2.157 408 M HA 0.430 4.910 4.480 -0.000 0.000 0.354 408 M C -0.632 175.724 176.300 0.092 0.000 1.170 408 M CA 0.036 55.397 55.300 0.101 0.000 1.060 408 M CB 1.221 33.871 32.600 0.085 0.000 1.615 408 M HN 0.919 nan 8.290 nan 0.000 0.460 409 T N 3.627 118.240 114.554 0.098 0.000 2.912 409 T HA 0.342 4.692 4.350 -0.000 0.000 0.326 409 T C -0.187 174.566 174.700 0.088 0.000 1.080 409 T CA -0.636 61.532 62.100 0.114 0.000 1.000 409 T CB 0.597 69.594 68.868 0.214 0.000 1.008 409 T HN 0.763 nan 8.240 nan 0.000 0.473 410 T N 1.180 115.753 114.554 0.032 0.000 2.918 410 T HA 0.621 4.971 4.350 -0.000 0.000 0.283 410 T C 0.986 175.628 174.700 -0.097 0.000 1.001 410 T CA -0.846 61.230 62.100 -0.040 0.000 1.041 410 T CB 1.241 70.091 68.868 -0.030 0.000 1.028 410 T HN 0.338 nan 8.240 nan 0.000 0.511 411 L N 0.204 121.272 121.223 -0.259 0.000 2.717 411 L HA 0.513 4.853 4.340 -0.000 0.000 0.239 411 L C -0.069 176.654 176.870 -0.245 0.000 1.086 411 L CA 0.131 54.765 54.840 -0.343 0.000 0.897 411 L CB 0.434 41.947 42.059 -0.911 0.000 1.214 411 L HN 0.598 nan 8.230 nan 0.000 0.508 412 I N -0.023 120.376 120.570 -0.285 0.000 2.599 412 I HA 0.323 4.493 4.170 -0.000 0.000 0.285 412 I C -0.301 175.739 176.117 -0.129 0.000 1.168 412 I CA -0.484 60.604 61.300 -0.353 0.000 1.060 412 I CB 1.808 39.509 38.000 -0.499 0.000 1.249 412 I HN -0.129 nan 8.210 nan 0.000 0.442 413 A N 6.269 129.070 122.820 -0.033 0.000 2.386 413 A HA 0.384 4.704 4.320 -0.000 0.000 0.248 413 A C 0.253 177.839 177.584 0.003 0.000 1.082 413 A CA -0.360 51.678 52.037 0.002 0.000 0.789 413 A CB 0.386 19.405 19.000 0.032 0.000 1.025 413 A HN 0.755 nan 8.150 nan 0.000 0.490 414 K N 1.009 121.414 120.400 0.009 0.000 2.412 414 K HA 0.172 4.492 4.320 -0.000 0.000 0.281 414 K C -0.174 176.436 176.600 0.016 0.000 1.027 414 K CA 0.596 56.890 56.287 0.012 0.000 0.989 414 K CB -0.057 32.451 32.500 0.013 0.000 0.935 414 K HN 0.825 nan 8.250 nan 0.000 0.475 415 N N 0.054 118.764 118.700 0.016 0.000 3.002 415 N HA -0.148 4.592 4.740 -0.000 0.000 0.229 415 N C -1.051 174.475 175.510 0.026 0.000 0.927 415 N CA 0.769 53.831 53.050 0.019 0.000 0.980 415 N CB -0.974 37.524 38.487 0.017 0.000 1.077 415 N HN 0.761 nan 8.380 nan 0.000 0.572 416 T N 1.404 115.976 114.554 0.031 0.000 2.940 416 T HA 0.118 4.468 4.350 -0.000 0.000 0.309 416 T C 0.720 175.448 174.700 0.047 0.000 1.056 416 T CA 0.449 62.580 62.100 0.051 0.000 1.137 416 T CB 0.840 69.748 68.868 0.066 0.000 0.976 416 T HN -0.001 nan 8.240 nan 0.000 0.547 417 T N 4.280 118.867 114.554 0.056 0.000 2.910 417 T HA 0.519 4.869 4.350 -0.000 0.000 0.293 417 T C 0.454 175.190 174.700 0.059 0.000 1.015 417 T CA -0.574 61.554 62.100 0.047 0.000 1.094 417 T CB 0.156 69.048 68.868 0.040 0.000 0.968 417 T HN 0.564 nan 8.240 nan 0.000 0.521 418 I N 0.095 120.693 120.570 0.045 0.000 2.689 418 I HA 0.631 4.801 4.170 -0.000 0.000 0.299 418 I C -2.670 173.470 176.117 0.040 0.000 1.059 418 I CA -3.198 58.131 61.300 0.048 0.000 1.055 418 I CB 2.230 40.251 38.000 0.035 0.000 1.243 418 I HN 0.347 nan 8.210 nan 0.000 0.425 419 P HA 0.084 nan 4.420 nan 0.000 0.264 419 P C -0.475 176.876 177.300 0.085 0.000 1.193 419 P CA 0.418 63.554 63.100 0.060 0.000 0.763 419 P CB 0.940 32.673 31.700 0.055 0.000 0.810 420 T N 1.736 116.359 114.554 0.116 0.000 2.971 420 T HA 0.424 4.774 4.350 -0.000 0.000 0.304 420 T C -1.226 173.646 174.700 0.287 0.000 1.038 420 T CA -0.769 61.455 62.100 0.206 0.000 1.007 420 T CB 1.130 70.165 68.868 0.278 0.000 1.055 420 T HN 0.436 nan 8.240 nan 0.000 0.451 421 K N 3.361 123.975 120.400 0.356 0.000 2.345 421 K HA 0.570 4.890 4.320 -0.000 0.000 0.255 421 K C -1.160 175.697 176.600 0.427 0.000 0.934 421 K CA -0.660 55.837 56.287 0.350 0.000 0.801 421 K CB 0.881 33.483 32.500 0.170 0.000 1.137 421 K HN 0.788 nan 8.250 nan 0.000 0.424 422 H N 0.783 119.915 119.070 0.103 0.000 2.930 422 H HA 0.393 4.949 4.556 -0.000 0.000 0.371 422 H C -1.138 174.237 175.328 0.079 0.000 1.169 422 H CA -1.280 54.804 56.048 0.060 0.000 1.157 422 H CB 2.426 32.195 29.762 0.012 0.000 1.789 422 H HN 0.469 nan 8.280 nan 0.000 0.547 423 S N 1.568 117.351 115.700 0.138 0.000 2.549 423 S HA 0.351 4.821 4.470 -0.000 0.000 0.280 423 S C -0.956 173.648 174.600 0.008 0.000 1.109 423 S CA -0.767 57.489 58.200 0.094 0.000 0.905 423 S CB 2.803 66.043 63.200 0.067 0.000 1.081 423 S HN 0.534 nan 8.310 nan 0.000 0.477 424 Q N 1.721 121.506 119.800 -0.025 0.000 2.313 424 Q HA 0.323 4.663 4.340 -0.000 0.000 0.255 424 Q C -1.343 174.447 176.000 -0.350 0.000 0.944 424 Q CA -0.560 55.111 55.803 -0.221 0.000 0.881 424 Q CB 2.070 30.613 28.738 -0.326 0.000 1.375 424 Q HN 0.696 nan 8.270 nan 0.000 0.422 425 V N 0.597 120.308 119.914 -0.338 0.000 2.427 425 V HA 0.513 4.633 4.120 -0.000 0.000 0.268 425 V C -0.382 175.452 176.094 -0.432 0.000 1.046 425 V CA -0.115 62.036 62.300 -0.247 0.000 0.970 425 V CB -0.583 31.167 31.823 -0.122 0.000 1.001 425 V HN 0.453 nan 8.190 nan 0.000 0.476 426 F N 3.094 123.048 119.950 0.007 0.000 2.450 426 F HA 0.778 5.305 4.527 -0.000 0.000 0.328 426 F C 0.907 176.706 175.800 -0.002 0.000 1.068 426 F CA -0.077 57.923 58.000 0.000 0.000 1.007 426 F CB 2.031 41.028 39.000 -0.006 0.000 1.251 426 F HN 0.694 nan 8.300 nan 0.000 0.492 427 S N -1.010 114.809 115.700 0.198 0.000 2.998 427 S HA 0.653 5.123 4.470 -0.000 0.000 0.307 427 S C -0.957 173.693 174.600 0.084 0.000 1.063 427 S CA -0.519 57.741 58.200 0.101 0.000 0.895 427 S CB 1.154 64.383 63.200 0.048 0.000 1.362 427 S HN 0.664 nan 8.310 nan 0.000 0.657 428 T N 0.154 114.729 114.554 0.035 0.000 2.824 428 T HA 0.730 5.080 4.350 -0.000 0.000 0.280 428 T C 0.783 175.477 174.700 -0.011 0.000 0.995 428 T CA -0.218 61.889 62.100 0.011 0.000 1.009 428 T CB 1.400 70.264 68.868 -0.006 0.000 0.955 428 T HN 0.659 nan 8.240 nan 0.000 0.452 429 A N 2.326 125.146 122.820 0.000 0.000 1.929 429 A HA 0.213 4.533 4.320 -0.000 0.000 0.216 429 A C 0.635 178.178 177.584 -0.067 0.000 1.176 429 A CA 0.633 52.679 52.037 0.014 0.000 0.628 429 A CB -0.364 18.662 19.000 0.043 0.000 0.816 429 A HN 0.862 nan 8.150 nan 0.000 0.444 430 E N 0.239 120.385 120.200 -0.091 0.000 2.299 430 E HA 0.449 4.799 4.350 -0.000 0.000 0.265 430 E C -1.393 175.142 176.600 -0.108 0.000 0.911 430 E CA -0.989 55.316 56.400 -0.157 0.000 0.789 430 E CB 0.746 30.361 29.700 -0.143 0.000 1.246 430 E HN 0.130 nan 8.360 nan 0.000 0.427 431 D N 0.957 121.292 120.400 -0.107 0.000 2.400 431 D HA 0.043 4.683 4.640 -0.000 0.000 0.238 431 D C -0.155 176.131 176.300 -0.023 0.000 1.157 431 D CA 0.262 54.228 54.000 -0.056 0.000 0.889 431 D CB 0.175 40.955 40.800 -0.032 0.000 1.199 431 D HN 0.561 nan 8.370 nan 0.000 0.436 432 N N -0.237 118.454 118.700 -0.015 0.000 2.708 432 N HA -0.263 4.477 4.740 -0.000 0.000 0.249 432 N C -0.319 175.191 175.510 -0.001 0.000 1.097 432 N CA 0.436 53.484 53.050 -0.003 0.000 0.710 432 N CB -0.963 37.528 38.487 0.007 0.000 1.032 432 N HN 0.468 nan 8.380 nan 0.000 0.551 433 Q N 0.105 119.900 119.800 -0.008 0.000 2.296 433 Q HA 0.336 4.676 4.340 -0.000 0.000 0.262 433 Q C 0.767 176.767 176.000 -0.000 0.000 0.981 433 Q CA 0.054 55.854 55.803 -0.005 0.000 0.905 433 Q CB 1.056 29.787 28.738 -0.012 0.000 1.186 433 Q HN 0.248 nan 8.270 nan 0.000 0.399 434 S N 2.523 118.225 115.700 0.003 0.000 2.497 434 S HA 0.413 4.883 4.470 -0.000 0.000 0.221 434 S C -0.221 174.383 174.600 0.007 0.000 1.037 434 S CA 0.386 58.590 58.200 0.006 0.000 0.920 434 S CB 0.461 63.666 63.200 0.008 0.000 0.800 434 S HN 0.705 nan 8.310 nan 0.000 0.505 435 A N 0.744 123.565 122.820 0.002 0.000 2.539 435 A HA 0.735 5.055 4.320 -0.000 0.000 0.296 435 A C -0.714 176.862 177.584 -0.014 0.000 1.073 435 A CA -0.472 51.563 52.037 -0.002 0.000 0.700 435 A CB 1.666 20.667 19.000 0.001 0.000 1.296 435 A HN 0.870 nan 8.150 nan 0.000 0.405 436 V N -1.652 118.242 119.914 -0.033 0.000 3.141 436 V HA 0.949 5.069 4.120 -0.000 0.000 0.312 436 V C -0.326 175.700 176.094 -0.114 0.000 1.157 436 V CA -0.229 62.034 62.300 -0.062 0.000 1.041 436 V CB 1.712 33.489 31.823 -0.077 0.000 1.071 436 V HN 1.343 nan 8.190 nan 0.000 0.441 437 T N 2.765 117.247 114.554 -0.120 0.000 2.892 437 T HA 0.495 4.845 4.350 -0.000 0.000 0.311 437 T C -0.826 173.657 174.700 -0.362 0.000 1.033 437 T CA -0.281 61.745 62.100 -0.123 0.000 0.991 437 T CB 0.279 69.193 68.868 0.077 0.000 0.981 437 T HN 0.826 nan 8.240 nan 0.000 0.457 438 I N 6.701 126.838 120.570 -0.723 0.000 2.297 438 I HA 0.396 4.566 4.170 -0.000 0.000 0.291 438 I C -0.672 175.052 176.117 -0.656 0.000 1.033 438 I CA -0.699 60.015 61.300 -0.977 0.000 1.253 438 I CB 0.240 37.538 38.000 -1.170 0.000 1.396 438 I HN 0.814 nan 8.210 nan 0.000 0.476 439 H N 5.450 124.408 119.070 -0.187 0.000 2.539 439 H HA 0.481 5.037 4.556 -0.000 0.000 0.332 439 H C -0.673 174.669 175.328 0.023 0.000 1.031 439 H CA -1.012 54.998 56.048 -0.063 0.000 1.206 439 H CB 1.077 30.801 29.762 -0.063 0.000 1.446 439 H HN 0.181 nan 8.280 nan 0.000 0.496 440 V N 3.912 123.901 119.914 0.125 0.000 2.461 440 V HA 0.290 4.410 4.120 -0.000 0.000 0.275 440 V C 0.024 176.199 176.094 0.135 0.000 1.047 440 V CA -0.590 61.791 62.300 0.136 0.000 0.955 440 V CB 0.379 32.216 31.823 0.024 0.000 0.988 440 V HN 0.616 nan 8.190 nan 0.000 0.471 441 L N 4.361 125.686 121.223 0.169 0.000 2.386 441 L HA 0.594 4.934 4.340 -0.000 0.000 0.271 441 L C -0.325 176.614 176.870 0.115 0.000 0.993 441 L CA -0.351 54.562 54.840 0.122 0.000 0.819 441 L CB 2.161 44.288 42.059 0.114 0.000 1.294 441 L HN 0.662 nan 8.230 nan 0.000 0.414 442 Q N 1.935 121.780 119.800 0.075 0.000 2.322 442 Q HA 0.714 5.054 4.340 -0.000 0.000 0.265 442 Q C -0.459 175.566 176.000 0.041 0.000 0.985 442 Q CA -0.226 55.612 55.803 0.059 0.000 0.849 442 Q CB 2.214 30.977 28.738 0.042 0.000 1.274 442 Q HN 0.870 nan 8.270 nan 0.000 0.449 443 G N 2.356 111.179 108.800 0.038 0.000 2.361 443 G HA2 -0.081 3.878 3.960 -0.000 0.000 0.331 443 G HA3 -0.081 3.878 3.960 -0.000 0.000 0.331 443 G C -0.515 174.402 174.900 0.027 0.000 1.324 443 G CA -0.525 44.591 45.100 0.027 0.000 0.984 443 G HN 0.543 nan 8.290 nan 0.000 0.586 444 E N -0.343 119.870 120.200 0.021 0.000 2.447 444 E HA 0.107 4.457 4.350 -0.000 0.000 0.204 444 E C 1.155 177.770 176.600 0.024 0.000 0.977 444 E CA 0.175 56.588 56.400 0.022 0.000 0.950 444 E CB 0.451 30.161 29.700 0.017 0.000 0.975 444 E HN 0.496 nan 8.360 nan 0.000 0.496 445 R N 1.871 122.383 120.500 0.019 0.000 2.340 445 R HA 0.162 4.502 4.340 -0.000 0.000 0.300 445 R C 1.256 177.574 176.300 0.030 0.000 1.069 445 R CA -0.368 55.742 56.100 0.015 0.000 0.984 445 R CB 0.913 31.210 30.300 -0.005 0.000 1.003 445 R HN -0.188 nan 8.270 nan 0.000 0.459 446 K N 2.663 123.093 120.400 0.051 0.000 2.015 446 K HA -0.190 4.130 4.320 -0.000 0.000 0.216 446 K C 0.371 177.047 176.600 0.127 0.000 1.052 446 K CA 1.665 58.017 56.287 0.107 0.000 0.937 446 K CB -0.167 32.434 32.500 0.169 0.000 0.719 446 K HN 0.506 nan 8.250 nan 0.000 0.446 447 R N 0.871 121.391 120.500 0.033 0.000 2.404 447 R HA 0.126 4.466 4.340 -0.000 0.000 0.315 447 R C 1.439 177.733 176.300 -0.009 0.000 1.032 447 R CA 0.126 56.194 56.100 -0.053 0.000 0.992 447 R CB 0.427 30.466 30.300 -0.435 0.000 0.959 447 R HN 0.181 nan 8.270 nan 0.000 0.428 448 A N 4.023 126.874 122.820 0.052 0.000 1.915 448 A HA -0.321 3.999 4.320 -0.000 0.000 0.220 448 A C 2.220 179.803 177.584 -0.002 0.000 1.198 448 A CA 2.247 54.307 52.037 0.038 0.000 0.647 448 A CB -0.765 18.256 19.000 0.036 0.000 0.825 448 A HN 0.859 nan 8.150 nan 0.000 0.456 449 A N -1.124 121.676 122.820 -0.032 0.000 2.186 449 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 449 A C 1.516 179.072 177.584 -0.047 0.000 1.159 449 A CA 1.923 53.931 52.037 -0.047 0.000 0.680 449 A CB -0.454 18.505 19.000 -0.069 0.000 0.787 449 A HN 0.492 nan 8.150 nan 0.000 0.467 450 D N -0.446 119.925 120.400 -0.048 0.000 2.366 450 D HA 0.053 4.693 4.640 -0.000 0.000 0.205 450 D C 0.002 176.292 176.300 -0.018 0.000 1.022 450 D CA 0.130 54.104 54.000 -0.044 0.000 0.868 450 D CB -0.003 40.761 40.800 -0.061 0.000 0.953 450 D HN 0.302 nan 8.370 nan 0.000 0.514 451 N N 1.060 119.758 118.700 -0.003 0.000 2.508 451 N HA 0.111 4.851 4.740 -0.000 0.000 0.285 451 N C 0.070 175.590 175.510 0.015 0.000 1.144 451 N CA -0.433 52.625 53.050 0.014 0.000 0.978 451 N CB 1.233 39.740 38.487 0.032 0.000 1.180 451 N HN -0.177 nan 8.380 nan 0.000 0.484 452 K N 0.357 120.769 120.400 0.019 0.000 2.379 452 K HA 0.148 4.468 4.320 -0.000 0.000 0.284 452 K C -0.488 176.130 176.600 0.030 0.000 1.044 452 K CA 0.133 56.431 56.287 0.019 0.000 0.974 452 K CB 0.128 32.638 32.500 0.015 0.000 0.962 452 K HN 0.333 nan 8.250 nan 0.000 0.474 453 S N 4.706 120.421 115.700 0.026 0.000 2.545 453 S HA 0.268 4.738 4.470 -0.000 0.000 0.275 453 S C 0.770 175.388 174.600 0.029 0.000 1.299 453 S CA -0.626 57.596 58.200 0.035 0.000 1.048 453 S CB 0.383 63.600 63.200 0.028 0.000 0.938 453 S HN 0.608 nan 8.310 nan 0.000 0.496 454 L N 2.037 123.281 121.223 0.034 0.000 2.701 454 L HA 0.443 4.783 4.340 -0.000 0.000 0.238 454 L C 0.980 177.860 176.870 0.016 0.000 1.106 454 L CA -0.217 54.631 54.840 0.014 0.000 0.898 454 L CB -0.083 41.974 42.059 -0.003 0.000 1.188 454 L HN 0.816 nan 8.230 nan 0.000 0.508 455 G N 0.829 109.655 108.800 0.043 0.000 2.345 455 G HA2 0.322 4.282 3.960 -0.000 0.000 0.310 455 G HA3 0.322 4.282 3.960 -0.000 0.000 0.310 455 G C -1.890 173.081 174.900 0.118 0.000 1.476 455 G CA -0.567 44.573 45.100 0.066 0.000 0.978 455 G HN 0.126 nan 8.290 nan 0.000 0.656 456 Q N -1.373 118.519 119.800 0.154 0.000 2.575 456 Q HA 0.890 5.230 4.340 -0.000 0.000 0.290 456 Q C -1.069 175.101 176.000 0.283 0.000 0.963 456 Q CA -1.213 54.700 55.803 0.183 0.000 0.783 456 Q CB 2.635 31.439 28.738 0.110 0.000 1.467 456 Q HN 2.066 nan 8.270 nan 0.000 0.402 457 F N -2.081 117.877 119.950 0.013 0.000 2.799 457 F HA 0.525 5.052 4.527 -0.000 0.000 0.316 457 F C -2.097 173.705 175.800 0.004 0.000 1.155 457 F CA -0.966 57.037 58.000 0.004 0.000 0.916 457 F CB 1.149 40.143 39.000 -0.010 0.000 1.294 457 F HN 0.677 nan 8.300 nan 0.000 0.447 458 N N 0.649 119.400 118.700 0.085 0.000 2.430 458 N HA 0.695 5.435 4.740 -0.000 0.000 0.298 458 N C -2.041 173.515 175.510 0.077 0.000 1.130 458 N CA -0.921 52.111 53.050 -0.030 0.000 0.894 458 N CB 2.195 40.697 38.487 0.024 0.000 1.209 458 N HN 0.647 nan 8.380 nan 0.000 0.503 459 L N 2.218 123.431 121.223 -0.016 0.000 2.342 459 L HA 0.458 4.798 4.340 -0.000 0.000 0.276 459 L C -1.014 175.873 176.870 0.028 0.000 0.997 459 L CA -0.371 54.503 54.840 0.057 0.000 0.838 459 L CB 0.866 42.959 42.059 0.057 0.000 1.224 459 L HN 0.521 nan 8.230 nan 0.000 0.416 460 D N 2.745 123.171 120.400 0.044 0.000 2.564 460 D HA 0.616 5.256 4.640 -0.000 0.000 0.273 460 D C 0.954 177.272 176.300 0.029 0.000 1.192 460 D CA 0.454 54.472 54.000 0.030 0.000 1.080 460 D CB 1.343 42.161 40.800 0.031 0.000 1.160 460 D HN 0.721 nan 8.370 nan 0.000 0.607 461 G N 0.082 108.896 108.800 0.023 0.000 2.220 461 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.269 461 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.269 461 G C 0.602 175.513 174.900 0.018 0.000 0.977 461 G CA 0.351 45.463 45.100 0.020 0.000 0.634 461 G HN 0.536 nan 8.290 nan 0.000 0.539 462 I N 1.538 122.119 120.570 0.018 0.000 2.845 462 I HA 0.008 4.178 4.170 -0.000 0.000 0.296 462 I C 0.891 177.015 176.117 0.012 0.000 1.216 462 I CA -0.109 61.200 61.300 0.016 0.000 1.438 462 I CB 0.252 38.262 38.000 0.016 0.000 1.342 462 I HN 0.364 nan 8.210 nan 0.000 0.577 463 N N 8.326 127.033 118.700 0.011 0.000 2.412 463 N HA 0.096 4.836 4.740 -0.000 0.000 0.258 463 N C -2.347 173.167 175.510 0.006 0.000 1.236 463 N CA -1.034 52.021 53.050 0.008 0.000 0.882 463 N CB 0.646 39.137 38.487 0.007 0.000 1.066 463 N HN 0.331 nan 8.380 nan 0.000 0.465 464 P HA 0.090 nan 4.420 nan 0.000 0.264 464 P C -1.241 176.059 177.300 0.000 0.000 1.193 464 P CA 0.277 63.379 63.100 0.003 0.000 0.763 464 P CB 0.806 32.509 31.700 0.005 0.000 0.810 465 A N 4.644 127.462 122.820 -0.004 0.000 2.583 465 A HA 0.576 4.896 4.320 -0.000 0.000 0.292 465 A C -3.003 174.570 177.584 -0.019 0.000 1.045 465 A CA -1.370 50.662 52.037 -0.009 0.000 0.672 465 A CB 0.543 19.539 19.000 -0.006 0.000 1.283 465 A HN 0.230 nan 8.150 nan 0.000 0.419 466 P HA 0.115 nan 4.420 nan 0.000 0.262 466 P C -0.217 177.049 177.300 -0.056 0.000 1.182 466 P CA 0.201 63.277 63.100 -0.040 0.000 0.761 466 P CB 0.194 31.873 31.700 -0.034 0.000 0.795 467 R N 2.366 122.811 120.500 -0.090 0.000 2.538 467 R HA 0.119 4.459 4.340 -0.000 0.000 0.273 467 R C 0.984 177.227 176.300 -0.094 0.000 0.967 467 R CA 0.559 56.590 56.100 -0.116 0.000 1.101 467 R CB -1.210 28.954 30.300 -0.225 0.000 0.908 467 R HN 0.771 nan 8.270 nan 0.000 0.411 468 G N 2.344 111.109 108.800 -0.057 0.000 2.217 468 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.246 468 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.246 468 G C 0.598 175.487 174.900 -0.019 0.000 0.990 468 G CA 0.392 45.473 45.100 -0.033 0.000 0.627 468 G HN 0.664 nan 8.290 nan 0.000 0.522 469 M N 0.881 120.468 119.600 -0.022 0.000 2.098 469 M HA 0.124 4.604 4.480 -0.000 0.000 0.262 469 M C -1.486 174.813 176.300 -0.002 0.000 1.072 469 M CA 1.224 56.516 55.300 -0.013 0.000 1.133 469 M CB -0.719 31.872 32.600 -0.014 0.000 1.344 469 M HN 0.161 nan 8.290 nan 0.000 0.414 470 P HA 0.047 nan 4.420 nan 0.000 0.267 470 P C -1.370 175.945 177.300 0.025 0.000 1.209 470 P CA 0.474 63.582 63.100 0.014 0.000 0.763 470 P CB 0.322 32.031 31.700 0.016 0.000 0.816 471 Q N 2.665 122.480 119.800 0.025 0.000 2.377 471 Q HA 0.369 4.709 4.340 -0.000 0.000 0.249 471 Q C -0.438 175.593 176.000 0.050 0.000 1.005 471 Q CA 0.093 55.914 55.803 0.030 0.000 0.912 471 Q CB 0.230 28.977 28.738 0.015 0.000 1.223 471 Q HN 0.452 nan 8.270 nan 0.000 0.459 472 I N 2.852 123.471 120.570 0.080 0.000 2.388 472 I HA 0.159 4.329 4.170 -0.000 0.000 0.281 472 I C -0.148 176.067 176.117 0.163 0.000 1.046 472 I CA -0.691 60.681 61.300 0.121 0.000 1.187 472 I CB 1.103 39.190 38.000 0.145 0.000 1.351 472 I HN 0.450 nan 8.210 nan 0.000 0.472 473 E N 5.857 126.133 120.200 0.126 0.000 2.166 473 E HA 0.222 4.572 4.350 -0.000 0.000 0.279 473 E C -1.011 175.713 176.600 0.208 0.000 1.095 473 E CA -0.127 56.350 56.400 0.128 0.000 0.888 473 E CB 0.728 30.479 29.700 0.085 0.000 1.041 473 E HN 0.294 nan 8.360 nan 0.000 0.414 474 V N 4.940 125.033 119.914 0.298 0.000 2.394 474 V HA 0.400 4.520 4.120 -0.000 0.000 0.282 474 V C 0.003 176.299 176.094 0.337 0.000 1.031 474 V CA -0.543 61.989 62.300 0.387 0.000 0.881 474 V CB 1.859 34.046 31.823 0.607 0.000 0.982 474 V HN 0.726 nan 8.190 nan 0.000 0.451 475 T N 5.618 120.382 114.554 0.351 0.000 2.841 475 T HA 0.606 4.956 4.350 -0.000 0.000 0.285 475 T C -0.918 174.076 174.700 0.492 0.000 0.991 475 T CA -0.193 62.114 62.100 0.344 0.000 0.966 475 T CB 0.753 69.747 68.868 0.210 0.000 0.962 475 T HN 0.258 nan 8.240 nan 0.000 0.438 476 F N 2.588 122.617 119.950 0.131 0.000 2.436 476 F HA 0.488 5.015 4.527 -0.000 0.000 0.340 476 F C 0.498 176.359 175.800 0.101 0.000 1.113 476 F CA -1.556 56.500 58.000 0.093 0.000 1.022 476 F CB 1.285 40.306 39.000 0.035 0.000 1.128 476 F HN 0.402 nan 8.300 nan 0.000 0.466 477 D N 4.268 124.799 120.400 0.219 0.000 2.502 477 D HA 0.436 5.076 4.640 -0.000 0.000 0.249 477 D C -0.957 175.405 176.300 0.103 0.000 1.092 477 D CA -0.229 53.876 54.000 0.175 0.000 0.839 477 D CB 1.519 42.421 40.800 0.170 0.000 1.264 477 D HN 0.389 nan 8.370 nan 0.000 0.511 478 I N 3.746 124.370 120.570 0.090 0.000 2.354 478 I HA 0.153 4.323 4.170 -0.000 0.000 0.286 478 I C 0.529 176.676 176.117 0.051 0.000 1.007 478 I CA -0.868 60.451 61.300 0.032 0.000 1.167 478 I CB 1.387 39.398 38.000 0.018 0.000 1.320 478 I HN 0.319 nan 8.210 nan 0.000 0.458 479 D N 5.596 126.023 120.400 0.045 0.000 2.425 479 D HA 0.245 4.885 4.640 -0.000 0.000 0.274 479 D C 1.334 177.652 176.300 0.030 0.000 1.242 479 D CA -0.223 53.809 54.000 0.055 0.000 1.060 479 D CB 0.585 41.431 40.800 0.077 0.000 1.112 479 D HN 0.425 nan 8.370 nan 0.000 0.561 480 A N -0.466 122.373 122.820 0.031 0.000 1.883 480 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 480 A C 1.696 179.287 177.584 0.011 0.000 1.186 480 A CA 1.790 53.840 52.037 0.022 0.000 0.624 480 A CB -0.846 18.166 19.000 0.022 0.000 0.822 480 A HN 0.605 nan 8.150 nan 0.000 0.444 481 D N -1.166 119.239 120.400 0.008 0.000 2.363 481 D HA 0.185 4.825 4.640 -0.000 0.000 0.226 481 D C 1.358 177.647 176.300 -0.017 0.000 1.020 481 D CA 1.118 55.116 54.000 -0.003 0.000 0.892 481 D CB -0.075 40.725 40.800 -0.001 0.000 0.900 481 D HN 0.660 nan 8.370 nan 0.000 0.531 482 G N 1.212 110.000 108.800 -0.020 0.000 2.143 482 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.249 482 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.249 482 G C 0.428 175.283 174.900 -0.075 0.000 0.981 482 G CA -0.221 44.859 45.100 -0.034 0.000 0.665 482 G HN 0.370 nan 8.290 nan 0.000 0.528 483 I N 0.661 121.172 120.570 -0.100 0.000 2.556 483 I HA 0.321 4.490 4.170 -0.000 0.000 0.284 483 I C 0.551 176.460 176.117 -0.347 0.000 1.114 483 I CA -0.411 60.759 61.300 -0.217 0.000 1.418 483 I CB 1.006 38.885 38.000 -0.202 0.000 1.394 483 I HN 0.181 nan 8.210 nan 0.000 0.552 484 L N 7.981 128.951 121.223 -0.421 0.000 2.298 484 L HA 0.429 4.769 4.340 -0.000 0.000 0.284 484 L C -0.933 175.651 176.870 -0.476 0.000 1.013 484 L CA 0.003 54.629 54.840 -0.356 0.000 0.824 484 L CB 0.635 42.560 42.059 -0.224 0.000 1.221 484 L HN 0.424 nan 8.230 nan 0.000 0.418 485 H N 5.057 124.046 119.070 -0.134 0.000 2.708 485 H HA 0.524 5.080 4.556 -0.000 0.000 0.320 485 H C -0.838 174.368 175.328 -0.203 0.000 0.991 485 H CA -0.512 55.444 56.048 -0.153 0.000 1.243 485 H CB 1.752 31.459 29.762 -0.092 0.000 1.446 485 H HN 0.452 nan 8.280 nan 0.000 0.502 486 V N 2.026 121.835 119.914 -0.175 0.000 2.732 486 V HA 0.521 4.641 4.120 -0.000 0.000 0.310 486 V C 0.415 176.435 176.094 -0.123 0.000 1.053 486 V CA -0.586 61.591 62.300 -0.205 0.000 0.957 486 V CB 1.995 33.613 31.823 -0.342 0.000 1.018 486 V HN 0.727 nan 8.190 nan 0.000 0.452 487 S N 1.588 117.319 115.700 0.052 0.000 2.562 487 S HA 0.756 5.226 4.470 -0.000 0.000 0.274 487 S C -0.911 173.834 174.600 0.242 0.000 1.160 487 S CA -0.011 58.221 58.200 0.054 0.000 0.933 487 S CB 1.413 64.620 63.200 0.012 0.000 1.100 487 S HN 1.297 nan 8.310 nan 0.000 0.468 488 A N 4.038 127.058 122.820 0.334 0.000 2.318 488 A HA 0.809 5.129 4.320 -0.000 0.000 0.317 488 A C -0.650 177.053 177.584 0.199 0.000 1.159 488 A CA -0.687 51.527 52.037 0.295 0.000 0.799 488 A CB 1.139 20.315 19.000 0.292 0.000 1.194 488 A HN 0.680 nan 8.150 nan 0.000 0.479 489 K N 2.237 122.725 120.400 0.148 0.000 2.426 489 K HA 0.347 4.667 4.320 -0.000 0.000 0.254 489 K C -1.497 175.154 176.600 0.085 0.000 0.936 489 K CA -0.480 55.868 56.287 0.102 0.000 0.801 489 K CB 1.439 33.986 32.500 0.079 0.000 1.139 489 K HN 0.683 nan 8.250 nan 0.000 0.424 490 D N 3.593 124.034 120.400 0.069 0.000 2.359 490 D HA 0.059 4.699 4.640 -0.000 0.000 0.250 490 D C 0.718 177.042 176.300 0.041 0.000 1.264 490 D CA 0.248 54.279 54.000 0.052 0.000 0.911 490 D CB 0.926 41.752 40.800 0.044 0.000 1.056 490 D HN 0.455 nan 8.370 nan 0.000 0.499 491 K N 2.395 122.818 120.400 0.038 0.000 2.362 491 K HA -0.206 4.114 4.320 -0.000 0.000 0.202 491 K C 1.266 177.879 176.600 0.022 0.000 1.045 491 K CA 0.703 57.007 56.287 0.028 0.000 0.936 491 K CB 0.168 32.682 32.500 0.023 0.000 0.747 491 K HN 0.338 nan 8.250 nan 0.000 0.467 492 N N -0.558 118.155 118.700 0.022 0.000 2.240 492 N HA -0.009 4.731 4.740 -0.000 0.000 0.187 492 N C 1.390 176.909 175.510 0.016 0.000 1.042 492 N CA 1.283 54.343 53.050 0.016 0.000 0.861 492 N CB -0.051 38.445 38.487 0.015 0.000 1.026 492 N HN -0.142 nan 8.380 nan 0.000 0.441 493 S N -0.921 114.791 115.700 0.019 0.000 2.461 493 S HA 0.180 4.649 4.470 -0.000 0.000 0.228 493 S C 1.186 175.798 174.600 0.020 0.000 1.005 493 S CA 0.762 58.973 58.200 0.018 0.000 0.942 493 S CB -0.262 62.950 63.200 0.021 0.000 0.776 493 S HN 0.709 nan 8.310 nan 0.000 0.514 494 G N 1.787 110.601 108.800 0.024 0.000 2.175 494 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.265 494 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.265 494 G C -0.021 174.896 174.900 0.028 0.000 0.979 494 G CA 0.178 45.293 45.100 0.025 0.000 0.663 494 G HN 0.345 nan 8.290 nan 0.000 0.533 495 K N 0.850 121.269 120.400 0.032 0.000 2.448 495 K HA 0.340 4.660 4.320 -0.000 0.000 0.278 495 K C 0.416 177.046 176.600 0.051 0.000 1.009 495 K CA 0.401 56.711 56.287 0.037 0.000 0.995 495 K CB 1.146 33.670 32.500 0.039 0.000 0.917 495 K HN 0.697 nan 8.250 nan 0.000 0.481 496 E N 1.869 122.100 120.200 0.051 0.000 2.366 496 E HA 0.223 4.573 4.350 -0.000 0.000 0.278 496 E C -1.538 175.097 176.600 0.058 0.000 0.923 496 E CA -0.601 55.837 56.400 0.064 0.000 0.761 496 E CB 1.937 31.662 29.700 0.043 0.000 1.231 496 E HN 0.387 nan 8.360 nan 0.000 0.443 497 Q N 1.903 121.755 119.800 0.085 0.000 2.456 497 Q HA 0.522 4.862 4.340 -0.000 0.000 0.284 497 Q C -1.985 173.885 176.000 -0.217 0.000 1.061 497 Q CA -0.560 55.247 55.803 0.006 0.000 0.799 497 Q CB 1.918 30.765 28.738 0.181 0.000 1.445 497 Q HN 0.419 nan 8.270 nan 0.000 0.411 498 K N 1.771 121.901 120.400 -0.451 0.000 2.527 498 K HA 0.594 4.914 4.320 -0.000 0.000 0.260 498 K C -1.276 174.927 176.600 -0.662 0.000 0.937 498 K CA -0.686 55.257 56.287 -0.573 0.000 0.826 498 K CB 2.351 34.690 32.500 -0.268 0.000 1.359 498 K HN 0.627 nan 8.250 nan 0.000 0.434 499 I N 1.077 121.249 120.570 -0.663 0.000 2.509 499 I HA 0.305 4.475 4.170 -0.000 0.000 0.293 499 I C -1.011 175.015 176.117 -0.151 0.000 1.020 499 I CA -0.410 60.665 61.300 -0.376 0.000 1.088 499 I CB 2.196 40.000 38.000 -0.328 0.000 1.267 499 I HN 0.545 nan 8.210 nan 0.000 0.430 500 T N 7.676 122.196 114.554 -0.057 0.000 2.788 500 T HA 0.555 4.905 4.350 -0.000 0.000 0.296 500 T C -0.292 174.365 174.700 -0.072 0.000 1.009 500 T CA -0.224 61.895 62.100 0.032 0.000 0.949 500 T CB 0.424 69.379 68.868 0.146 0.000 0.946 500 T HN 0.250 nan 8.240 nan 0.000 0.453 501 I N 2.958 123.435 120.570 -0.155 0.000 2.460 501 I HA 0.410 4.580 4.170 -0.000 0.000 0.298 501 I C 0.222 176.249 176.117 -0.149 0.000 0.989 501 I CA -1.135 60.085 61.300 -0.133 0.000 1.173 501 I CB 1.797 39.718 38.000 -0.132 0.000 1.338 501 I HN 0.303 nan 8.210 nan 0.000 0.456 502 K N 3.414 123.758 120.400 -0.093 0.000 2.270 502 K HA 0.355 4.675 4.320 -0.000 0.000 0.276 502 K C 0.945 177.503 176.600 -0.070 0.000 1.023 502 K CA -0.221 56.020 56.287 -0.077 0.000 0.955 502 K CB 1.113 33.585 32.500 -0.046 0.000 0.975 502 K HN 0.730 nan 8.250 nan 0.000 0.471 503 A N 1.639 124.420 122.820 -0.065 0.000 2.076 503 A HA -0.177 4.143 4.320 -0.000 0.000 0.220 503 A C 1.766 179.330 177.584 -0.035 0.000 1.160 503 A CA 2.085 54.091 52.037 -0.052 0.000 0.653 503 A CB -0.581 18.394 19.000 -0.041 0.000 0.801 503 A HN 0.748 nan 8.150 nan 0.000 0.455 504 S N -0.373 115.309 115.700 -0.030 0.000 2.524 504 S HA 0.123 4.593 4.470 -0.000 0.000 0.216 504 S C 1.028 175.617 174.600 -0.018 0.000 0.987 504 S CA 0.278 58.466 58.200 -0.020 0.000 0.909 504 S CB -0.450 62.740 63.200 -0.017 0.000 0.781 504 S HN 0.604 nan 8.310 nan 0.000 0.521 505 S N 0.971 116.657 115.700 -0.023 0.000 2.641 505 S HA 0.752 5.222 4.470 -0.000 0.000 0.261 505 S C 1.009 175.601 174.600 -0.013 0.000 1.257 505 S CA -0.170 58.019 58.200 -0.018 0.000 0.983 505 S CB 0.152 63.338 63.200 -0.023 0.000 0.990 505 S HN 1.340 nan 8.310 nan 0.000 0.572 506 G N -0.295 108.501 108.800 -0.007 0.000 2.464 506 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.216 506 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.216 506 G C -1.071 173.830 174.900 0.002 0.000 1.186 506 G CA -0.383 44.717 45.100 0.000 0.000 1.010 506 G HN 0.797 nan 8.290 nan 0.000 0.585 507 L N 1.995 123.220 121.223 0.004 0.000 2.322 507 L HA 0.478 4.818 4.340 -0.000 0.000 0.279 507 L C 0.578 177.448 176.870 0.001 0.000 1.036 507 L CA -0.734 54.107 54.840 0.003 0.000 0.807 507 L CB 1.616 43.678 42.059 0.005 0.000 1.226 507 L HN 0.970 nan 8.230 nan 0.000 0.433 508 N N 0.620 119.321 118.700 0.000 0.000 2.478 508 N HA 0.124 4.864 4.740 -0.000 0.000 0.275 508 N C 0.461 175.971 175.510 0.000 0.000 1.221 508 N CA -0.570 52.480 53.050 -0.000 0.000 0.979 508 N CB 0.602 39.088 38.487 -0.001 0.000 1.202 508 N HN 0.501 nan 8.380 nan 0.000 0.564 509 E N -0.940 119.260 120.200 0.000 0.000 2.058 509 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 509 E C 0.530 177.130 176.600 0.001 0.000 0.997 509 E CA 1.517 57.917 56.400 0.001 0.000 0.801 509 E CB -0.165 29.535 29.700 0.001 0.000 0.746 509 E HN 0.668 nan 8.360 nan 0.000 0.450 510 D N 0.602 121.003 120.400 0.000 0.000 2.149 510 D HA -0.167 4.473 4.640 -0.000 0.000 0.198 510 D C 1.573 177.873 176.300 -0.000 0.000 0.990 510 D CA 1.106 55.106 54.000 -0.000 0.000 0.839 510 D CB 0.083 40.882 40.800 -0.001 0.000 0.948 510 D HN 0.167 nan 8.370 nan 0.000 0.460 511 E N -0.739 119.461 120.200 -0.000 0.000 2.216 511 E HA 0.045 4.394 4.350 -0.000 0.000 0.192 511 E C 2.040 178.641 176.600 0.001 0.000 0.988 511 E CA 0.299 56.699 56.400 -0.000 0.000 0.834 511 E CB 0.245 29.945 29.700 -0.000 0.000 0.772 511 E HN 0.368 nan 8.360 nan 0.000 0.479 512 I N 0.425 120.997 120.570 0.002 0.000 3.226 512 I HA -0.106 4.064 4.170 -0.000 0.000 0.277 512 I C 2.276 178.396 176.117 0.004 0.000 1.243 512 I CA 0.446 61.748 61.300 0.004 0.000 1.459 512 I CB 0.106 38.109 38.000 0.005 0.000 1.093 512 I HN 0.111 nan 8.210 nan 0.000 0.453 513 Q N 1.218 121.019 119.800 0.002 0.000 2.163 513 Q HA -0.088 4.252 4.340 -0.000 0.000 0.198 513 Q C 1.921 177.922 176.000 0.001 0.000 0.954 513 Q CA 0.976 56.780 55.803 0.002 0.000 0.851 513 Q CB 0.334 29.073 28.738 0.002 0.000 0.928 513 Q HN 0.382 nan 8.270 nan 0.000 0.459 514 K N -0.286 120.114 120.400 0.000 0.000 2.305 514 K HA -0.057 4.263 4.320 -0.000 0.000 0.199 514 K C 1.847 178.446 176.600 -0.001 0.000 1.047 514 K CA 0.500 56.787 56.287 -0.001 0.000 0.976 514 K CB 0.031 32.529 32.500 -0.003 0.000 0.765 514 K HN 0.173 nan 8.250 nan 0.000 0.474 515 M N 0.963 120.563 119.600 0.001 0.000 2.175 515 M HA -0.077 4.403 4.480 -0.000 0.000 0.264 515 M C 1.702 178.004 176.300 0.003 0.000 1.063 515 M CA 1.535 56.836 55.300 0.002 0.000 1.119 515 M CB -0.019 32.583 32.600 0.005 0.000 1.377 515 M HN -0.132 nan 8.290 nan 0.000 0.415 516 V N -0.660 119.256 119.914 0.004 0.000 2.426 516 V HA -0.072 4.048 4.120 -0.000 0.000 0.242 516 V C 2.301 178.397 176.094 0.004 0.000 1.036 516 V CA 1.117 63.420 62.300 0.005 0.000 1.044 516 V CB -0.584 31.243 31.823 0.006 0.000 0.688 516 V HN 0.274 nan 8.190 nan 0.000 0.462 517 R N 0.906 121.407 120.500 0.002 0.000 2.159 517 R HA -0.151 4.189 4.340 -0.000 0.000 0.237 517 R C 1.748 178.049 176.300 0.000 0.000 1.131 517 R CA 1.539 57.640 56.100 0.001 0.000 0.982 517 R CB -0.664 29.637 30.300 0.000 0.000 0.868 517 R HN 0.513 nan 8.270 nan 0.000 0.453 518 D N -0.691 119.709 120.400 -0.001 0.000 2.213 518 D HA 0.070 4.710 4.640 -0.000 0.000 0.205 518 D C 1.600 177.899 176.300 -0.002 0.000 0.961 518 D CA 1.242 55.239 54.000 -0.004 0.000 0.853 518 D CB -0.102 40.695 40.800 -0.006 0.000 0.967 518 D HN 0.225 nan 8.370 nan 0.000 0.496 519 A N 1.045 123.865 122.820 0.001 0.000 1.832 519 A HA -0.116 4.204 4.320 -0.000 0.000 0.214 519 A C 1.925 179.513 177.584 0.007 0.000 1.204 519 A CA 1.034 53.074 52.037 0.005 0.000 0.606 519 A CB -0.385 18.620 19.000 0.008 0.000 0.849 519 A HN -0.010 nan 8.150 nan 0.000 0.445 520 E N 0.130 120.334 120.200 0.007 0.000 2.409 520 E HA -0.019 4.331 4.350 -0.000 0.000 0.198 520 E C 2.019 178.622 176.600 0.006 0.000 1.024 520 E CA 0.872 57.276 56.400 0.008 0.000 0.861 520 E CB -0.377 29.327 29.700 0.007 0.000 0.788 520 E HN 0.569 nan 8.360 nan 0.000 0.521 521 A N 1.215 124.038 122.820 0.004 0.000 2.014 521 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 521 A C 1.491 179.077 177.584 0.002 0.000 1.163 521 A CA 0.803 52.841 52.037 0.002 0.000 0.652 521 A CB 0.095 19.094 19.000 -0.001 0.000 0.808 521 A HN 0.047 nan 8.150 nan 0.000 0.449 522 N N -0.830 117.871 118.700 0.003 0.000 2.416 522 N HA 0.366 5.106 4.740 -0.000 0.000 0.267 522 N C 1.117 176.634 175.510 0.011 0.000 1.294 522 N CA 0.657 53.709 53.050 0.004 0.000 0.891 522 N CB 0.663 39.148 38.487 -0.004 0.000 1.238 522 N HN 0.355 nan 8.380 nan 0.000 0.508 523 A N 1.691 124.519 122.820 0.012 0.000 1.885 523 A HA -0.256 4.064 4.320 -0.000 0.000 0.215 523 A C 1.938 179.536 177.584 0.022 0.000 1.255 523 A CA 1.868 53.915 52.037 0.017 0.000 0.692 523 A CB -0.849 18.159 19.000 0.014 0.000 0.842 523 A HN 0.465 nan 8.150 nan 0.000 0.465 524 E N -0.291 119.920 120.200 0.019 0.000 2.136 524 E HA -0.287 4.063 4.350 -0.000 0.000 0.208 524 E C 2.101 178.719 176.600 0.030 0.000 1.035 524 E CA 1.785 58.198 56.400 0.021 0.000 0.838 524 E CB -0.394 29.317 29.700 0.017 0.000 0.748 524 E HN 0.565 nan 8.360 nan 0.000 0.459 525 A N 0.942 123.778 122.820 0.026 0.000 1.927 525 A HA -0.246 4.074 4.320 -0.000 0.000 0.220 525 A C 1.760 179.375 177.584 0.053 0.000 1.185 525 A CA 2.213 54.268 52.037 0.029 0.000 0.639 525 A CB -0.413 18.595 19.000 0.013 0.000 0.820 525 A HN 0.371 nan 8.150 nan 0.000 0.451 526 D N -1.571 118.862 120.400 0.055 0.000 2.366 526 D HA 0.004 4.644 4.640 -0.000 0.000 0.205 526 D C 1.954 178.319 176.300 0.109 0.000 1.022 526 D CA 0.947 54.999 54.000 0.087 0.000 0.868 526 D CB -0.196 40.640 40.800 0.060 0.000 0.953 526 D HN 0.756 nan 8.370 nan 0.000 0.514 527 R N 0.476 121.018 120.500 0.070 0.000 2.307 527 R HA 0.095 4.435 4.340 -0.000 0.000 0.199 527 R C 1.558 177.890 176.300 0.054 0.000 1.000 527 R CA 0.667 56.798 56.100 0.053 0.000 1.023 527 R CB 0.165 30.485 30.300 0.034 0.000 0.908 527 R HN -0.173 nan 8.270 nan 0.000 0.473 528 K N 0.239 120.686 120.400 0.079 0.000 2.128 528 K HA 0.006 4.326 4.320 -0.000 0.000 0.202 528 K C 1.410 178.075 176.600 0.109 0.000 1.050 528 K CA 0.714 57.047 56.287 0.077 0.000 0.966 528 K CB -0.268 32.277 32.500 0.075 0.000 0.759 528 K HN 0.182 nan 8.250 nan 0.000 0.454 529 F N 2.833 122.782 119.950 -0.001 0.000 2.365 529 F HA -0.054 4.473 4.527 -0.000 0.000 0.300 529 F C 1.955 177.754 175.800 -0.002 0.000 1.090 529 F CA 1.055 59.053 58.000 -0.003 0.000 1.408 529 F CB 0.174 39.173 39.000 -0.002 0.000 1.060 529 F HN 0.090 nan 8.300 nan 0.000 0.534 530 E N 0.248 120.459 120.200 0.018 0.000 2.017 530 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 530 E C 1.927 178.460 176.600 -0.113 0.000 0.997 530 E CA 1.913 58.285 56.400 -0.047 0.000 0.804 530 E CB -0.120 29.588 29.700 0.014 0.000 0.757 530 E HN 0.546 nan 8.360 nan 0.000 0.448 531 E N 0.400 120.555 120.200 -0.075 0.000 2.285 531 E HA -0.123 4.227 4.350 -0.000 0.000 0.194 531 E C 1.879 178.413 176.600 -0.110 0.000 0.997 531 E CA 0.061 56.416 56.400 -0.074 0.000 0.845 531 E CB 0.070 29.747 29.700 -0.038 0.000 0.782 531 E HN 0.066 nan 8.360 nan 0.000 0.491 532 L N 0.756 121.893 121.223 -0.143 0.000 1.961 532 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 532 L C 2.121 178.843 176.870 -0.246 0.000 1.072 532 L CA 1.679 56.416 54.840 -0.171 0.000 0.749 532 L CB -0.736 41.224 42.059 -0.165 0.000 0.889 532 L HN -0.007 nan 8.230 nan 0.000 0.432 533 V N 0.756 120.413 119.914 -0.428 0.000 2.688 533 V HA -0.308 3.812 4.120 -0.000 0.000 0.256 533 V C 2.628 178.584 176.094 -0.231 0.000 1.084 533 V CA 1.758 63.824 62.300 -0.390 0.000 1.103 533 V CB -1.121 30.382 31.823 -0.533 0.000 0.688 533 V HN 0.736 nan 8.190 nan 0.000 0.480 534 Q N 0.438 120.124 119.800 -0.191 0.000 2.084 534 Q HA -0.235 4.105 4.340 -0.000 0.000 0.202 534 Q C 2.025 177.946 176.000 -0.131 0.000 0.978 534 Q CA 2.514 58.239 55.803 -0.131 0.000 0.844 534 Q CB -0.235 28.448 28.738 -0.093 0.000 0.898 534 Q HN 0.621 nan 8.270 nan 0.000 0.426 535 T N 0.343 114.822 114.554 -0.124 0.000 2.976 535 T HA 0.078 4.428 4.350 -0.000 0.000 0.257 535 T C 1.779 176.414 174.700 -0.110 0.000 1.051 535 T CA 0.602 62.641 62.100 -0.100 0.000 1.141 535 T CB -0.027 68.796 68.868 -0.075 0.000 0.881 535 T HN 0.293 nan 8.240 nan 0.000 0.461 536 R N 1.523 121.949 120.500 -0.123 0.000 2.080 536 R HA -0.043 4.297 4.340 -0.000 0.000 0.236 536 R C 2.384 178.597 176.300 -0.144 0.000 1.137 536 R CA 1.423 57.458 56.100 -0.108 0.000 0.943 536 R CB -0.269 29.968 30.300 -0.105 0.000 0.846 536 R HN 0.255 nan 8.270 nan 0.000 0.431 537 N N 0.788 119.369 118.700 -0.197 0.000 2.149 537 N HA -0.183 4.556 4.740 -0.000 0.000 0.188 537 N C 1.741 176.922 175.510 -0.549 0.000 1.019 537 N CA 1.305 54.158 53.050 -0.328 0.000 0.857 537 N CB -0.124 38.194 38.487 -0.282 0.000 0.997 537 N HN 0.386 nan 8.380 nan 0.000 0.426 538 Q N -0.456 119.148 119.800 -0.327 0.000 2.046 538 Q HA -0.013 4.327 4.340 -0.000 0.000 0.200 538 Q C 2.058 177.984 176.000 -0.123 0.000 0.975 538 Q CA 1.381 57.047 55.803 -0.228 0.000 0.836 538 Q CB -0.241 28.432 28.738 -0.110 0.000 0.896 538 Q HN 0.397 nan 8.270 nan 0.000 0.428 539 G N 0.467 109.212 108.800 -0.090 0.000 2.511 539 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.217 539 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.217 539 G C 0.852 175.760 174.900 0.013 0.000 1.133 539 G CA 0.907 45.991 45.100 -0.026 0.000 0.792 539 G HN 0.406 nan 8.290 nan 0.000 0.539 540 D N -0.347 120.043 120.400 -0.017 0.000 2.149 540 D HA -0.099 4.541 4.640 -0.000 0.000 0.201 540 D C 1.987 178.422 176.300 0.226 0.000 0.972 540 D CA 0.822 54.874 54.000 0.087 0.000 0.835 540 D CB -0.255 40.558 40.800 0.022 0.000 0.966 540 D HN 0.547 nan 8.370 nan 0.000 0.476 541 H N -1.216 117.883 119.070 0.049 0.000 2.462 541 H HA -0.004 4.552 4.556 0.000 0.000 0.292 541 H C 1.587 176.966 175.328 0.086 0.000 1.049 541 H CA 0.179 56.241 56.048 0.025 0.000 1.334 541 H CB 0.382 30.138 29.762 -0.009 0.000 1.404 541 H HN 0.160 nan 8.280 nan 0.000 0.544 542 L N 0.327 121.666 121.223 0.194 0.000 2.013 542 L HA -0.080 4.260 4.340 -0.000 0.000 0.204 542 L C 2.326 179.265 176.870 0.115 0.000 1.081 542 L CA 1.092 56.006 54.840 0.123 0.000 0.751 542 L CB -0.887 41.214 42.059 0.071 0.000 0.901 542 L HN 0.204 nan 8.230 nan 0.000 0.440 543 L N -0.746 120.533 121.223 0.094 0.000 2.166 543 L HA -0.441 3.899 4.340 -0.000 0.000 0.228 543 L C 2.569 179.460 176.870 0.036 0.000 1.101 543 L CA 2.164 57.036 54.840 0.053 0.000 0.821 543 L CB -0.555 41.540 42.059 0.060 0.000 0.908 543 L HN 0.467 nan 8.230 nan 0.000 0.447 544 H N -2.401 116.695 119.070 0.043 0.000 2.343 544 H HA -0.025 4.531 4.556 -0.000 0.000 0.303 544 H C 2.235 177.579 175.328 0.026 0.000 1.068 544 H CA 1.465 57.535 56.048 0.037 0.000 1.359 544 H CB 0.254 30.047 29.762 0.052 0.000 1.402 544 H HN 0.376 nan 8.280 nan 0.000 0.515 545 S N -0.495 115.304 115.700 0.165 0.000 2.593 545 S HA -0.006 4.464 4.470 -0.000 0.000 0.217 545 S C 1.789 176.424 174.600 0.058 0.000 0.966 545 S CA 0.283 58.538 58.200 0.093 0.000 0.914 545 S CB 0.093 63.340 63.200 0.078 0.000 0.776 545 S HN 0.304 nan 8.310 nan 0.000 0.523 546 T N 1.067 115.652 114.554 0.053 0.000 3.021 546 T HA 0.167 4.517 4.350 -0.000 0.000 0.245 546 T C 1.692 176.402 174.700 0.017 0.000 1.028 546 T CA 0.234 62.352 62.100 0.030 0.000 1.139 546 T CB 0.026 68.909 68.868 0.025 0.000 0.884 546 T HN 0.291 nan 8.240 nan 0.000 0.457 547 R N 1.420 121.926 120.500 0.010 0.000 2.261 547 R HA -0.092 4.248 4.340 -0.000 0.000 0.236 547 R C 0.932 177.230 176.300 -0.004 0.000 1.141 547 R CA 1.083 57.177 56.100 -0.010 0.000 1.001 547 R CB -0.016 30.259 30.300 -0.042 0.000 0.866 547 R HN 0.317 nan 8.270 nan 0.000 0.468 548 K N -1.307 119.098 120.400 0.008 0.000 2.592 548 K HA 0.142 4.462 4.320 -0.000 0.000 0.203 548 K C 0.500 177.106 176.600 0.010 0.000 1.070 548 K CA -0.011 56.281 56.287 0.009 0.000 1.062 548 K CB 0.551 33.061 32.500 0.016 0.000 0.814 548 K HN -0.063 nan 8.250 nan 0.000 0.502 549 Q N 0.479 120.284 119.800 0.009 0.000 2.194 549 Q HA 0.221 4.561 4.340 -0.000 0.000 0.214 549 Q C -0.348 175.655 176.000 0.005 0.000 0.838 549 Q CA -0.164 55.644 55.803 0.008 0.000 0.972 549 Q CB 0.980 29.724 28.738 0.011 0.000 1.131 549 Q HN 0.208 nan 8.270 nan 0.000 0.498 561 D N 0.769 121.169 120.400 -0.000 0.000 3.136 561 D HA -0.280 4.360 4.640 -0.000 0.000 0.204 561 D C 1.398 177.697 176.300 -0.000 0.000 1.115 561 D CA 1.724 55.724 54.000 0.000 0.000 1.010 561 D CB 0.294 41.094 40.800 0.001 0.000 0.834 561 D HN 0.615 nan 8.370 nan 0.000 0.490 562 K N -0.770 119.630 120.400 -0.001 0.000 2.044 562 K HA -0.054 4.266 4.320 -0.000 0.000 0.204 562 K C 2.006 178.605 176.600 -0.002 0.000 1.045 562 K CA 1.368 57.655 56.287 -0.001 0.000 0.951 562 K CB -0.300 32.199 32.500 -0.002 0.000 0.738 562 K HN -0.023 nan 8.250 nan 0.000 0.443 563 T N -0.514 114.039 114.554 -0.002 0.000 2.969 563 T HA -0.103 4.247 4.350 -0.000 0.000 0.271 563 T C 1.397 176.095 174.700 -0.003 0.000 1.127 563 T CA 1.369 63.468 62.100 -0.003 0.000 1.102 563 T CB -0.220 68.647 68.868 -0.002 0.000 0.855 563 T HN 0.406 nan 8.240 nan 0.000 0.536 564 A N 0.163 122.982 122.820 -0.002 0.000 1.924 564 A HA 0.326 4.646 4.320 -0.000 0.000 0.211 564 A C 2.101 179.684 177.584 -0.002 0.000 1.198 564 A CA 0.420 52.456 52.037 -0.001 0.000 0.657 564 A CB -0.303 18.697 19.000 -0.001 0.000 0.852 564 A HN 0.561 nan 8.150 nan 0.000 0.454 565 I N 0.285 120.854 120.570 -0.001 0.000 2.315 565 I HA -0.188 3.982 4.170 -0.000 0.000 0.248 565 I C 2.042 178.157 176.117 -0.003 0.000 1.117 565 I CA 1.077 62.376 61.300 -0.001 0.000 1.404 565 I CB -0.175 37.825 38.000 -0.000 0.000 1.071 565 I HN 0.252 nan 8.210 nan 0.000 0.419 566 E N 0.083 120.280 120.200 -0.004 0.000 2.338 566 E HA -0.136 4.214 4.350 -0.000 0.000 0.197 566 E C 2.176 178.772 176.600 -0.007 0.000 1.007 566 E CA 0.753 57.148 56.400 -0.007 0.000 0.849 566 E CB -0.073 29.623 29.700 -0.008 0.000 0.774 566 E HN 0.371 nan 8.360 nan 0.000 0.506 567 S N 0.537 116.235 115.700 -0.005 0.000 2.325 567 S HA -0.026 4.444 4.470 -0.000 0.000 0.214 567 S C 2.115 176.713 174.600 -0.003 0.000 1.031 567 S CA 1.023 59.221 58.200 -0.004 0.000 0.972 567 S CB -0.139 63.060 63.200 -0.003 0.000 0.908 567 S HN 0.300 nan 8.310 nan 0.000 0.453 568 A N 1.997 124.816 122.820 -0.002 0.000 1.923 568 A HA -0.213 4.107 4.320 -0.000 0.000 0.222 568 A C 2.118 179.700 177.584 -0.002 0.000 1.258 568 A CA 2.156 54.192 52.037 -0.001 0.000 0.670 568 A CB -1.351 17.648 19.000 0.000 0.000 0.834 568 A HN 0.604 nan 8.150 nan 0.000 0.470 569 L N -1.381 119.839 121.223 -0.004 0.000 2.261 569 L HA -0.135 4.205 4.340 -0.000 0.000 0.216 569 L C 2.023 178.887 176.870 -0.009 0.000 1.114 569 L CA 1.633 56.469 54.840 -0.007 0.000 0.777 569 L CB -0.433 41.619 42.059 -0.012 0.000 0.910 569 L HN 0.408 nan 8.230 nan 0.000 0.440 570 T N -1.478 113.071 114.554 -0.007 0.000 3.054 570 T HA 0.235 4.585 4.350 -0.000 0.000 0.255 570 T C 1.570 176.267 174.700 -0.004 0.000 1.035 570 T CA 0.587 62.682 62.100 -0.007 0.000 0.941 570 T CB 0.668 69.532 68.868 -0.008 0.000 1.026 570 T HN 0.325 nan 8.240 nan 0.000 0.533 571 A N 0.727 123.545 122.820 -0.003 0.000 2.115 571 A HA 0.344 4.664 4.320 -0.000 0.000 0.211 571 A C 1.877 179.460 177.584 -0.002 0.000 1.169 571 A CA 0.323 52.359 52.037 -0.002 0.000 0.787 571 A CB -0.167 18.832 19.000 -0.002 0.000 0.858 571 A HN 0.367 nan 8.150 nan 0.000 0.474 572 L N -0.666 120.557 121.223 -0.002 0.000 2.298 572 L HA 0.234 4.574 4.340 -0.000 0.000 0.209 572 L C 1.760 178.630 176.870 0.000 0.000 1.084 572 L CA 2.194 57.034 54.840 -0.000 0.000 0.816 572 L CB -0.280 41.780 42.059 0.002 0.000 0.967 572 L HN 0.293 nan 8.230 nan 0.000 0.460 573 E N -0.829 119.370 120.200 -0.001 0.000 2.358 573 E HA -0.054 4.296 4.350 -0.000 0.000 0.195 573 E C 1.296 177.896 176.600 0.001 0.000 1.010 573 E CA 1.129 57.529 56.400 -0.000 0.000 0.856 573 E CB -0.062 29.634 29.700 -0.006 0.000 0.795 573 E HN 0.437 nan 8.360 nan 0.000 0.504 574 T N -0.866 113.688 114.554 -0.000 0.000 3.105 574 T HA 0.400 4.750 4.350 -0.000 0.000 0.253 574 T C 0.945 175.646 174.700 0.002 0.000 1.047 574 T CA 0.446 62.546 62.100 0.001 0.000 0.944 574 T CB 0.653 69.521 68.868 -0.000 0.000 1.016 574 T HN 0.218 nan 8.240 nan 0.000 0.544 575 A N 0.431 123.251 122.820 0.001 0.000 2.026 575 A HA 0.448 4.768 4.320 -0.000 0.000 0.198 575 A C 1.842 179.425 177.584 -0.002 0.000 1.390 575 A CA -0.098 51.939 52.037 -0.000 0.000 0.915 575 A CB -0.330 18.668 19.000 -0.002 0.000 0.974 575 A HN 0.373 nan 8.150 nan 0.000 0.477 576 L N -0.217 121.004 121.223 -0.003 0.000 2.189 576 L HA -0.175 4.165 4.340 -0.000 0.000 0.214 576 L C 1.861 178.730 176.870 -0.001 0.000 1.097 576 L CA 1.139 55.975 54.840 -0.007 0.000 0.764 576 L CB -0.117 41.940 42.059 -0.002 0.000 0.900 576 L HN 0.148 nan 8.230 nan 0.000 0.436 577 K N 0.083 120.487 120.400 0.006 0.000 2.418 577 K HA 0.115 4.435 4.320 -0.000 0.000 0.195 577 K C 0.835 177.445 176.600 0.018 0.000 1.035 577 K CA 0.136 56.431 56.287 0.013 0.000 1.003 577 K CB -0.452 32.056 32.500 0.012 0.000 0.793 577 K HN 0.216 nan 8.250 nan 0.000 0.494 578 G N 0.100 108.908 108.800 0.012 0.000 2.562 578 G HA2 0.139 4.099 3.960 -0.000 0.000 0.275 578 G HA3 0.139 4.099 3.960 -0.000 0.000 0.275 578 G C -0.191 174.722 174.900 0.022 0.000 1.196 578 G CA -0.413 44.696 45.100 0.016 0.000 0.908 578 G HN 0.155 nan 8.290 nan 0.000 0.524 579 E N -0.966 119.251 120.200 0.029 0.000 2.501 579 E HA 0.035 4.385 4.350 -0.000 0.000 0.201 579 E C -0.410 176.207 176.600 0.028 0.000 1.016 579 E CA -0.179 56.246 56.400 0.043 0.000 0.920 579 E CB 0.598 30.334 29.700 0.060 0.000 1.023 579 E HN 0.380 nan 8.360 nan 0.000 0.474 580 D N 1.305 121.714 120.400 0.015 0.000 2.396 580 D HA 0.035 4.675 4.640 -0.000 0.000 0.225 580 D C 0.649 176.948 176.300 -0.002 0.000 1.121 580 D CA 0.023 54.028 54.000 0.008 0.000 0.853 580 D CB 1.158 41.962 40.800 0.006 0.000 1.043 580 D HN -0.051 nan 8.370 nan 0.000 0.500 581 K N 3.068 123.464 120.400 -0.006 0.000 1.973 581 K HA -0.105 4.215 4.320 -0.000 0.000 0.210 581 K C 1.759 178.350 176.600 -0.014 0.000 1.045 581 K CA 1.308 57.585 56.287 -0.017 0.000 0.937 581 K CB -0.083 32.405 32.500 -0.020 0.000 0.721 581 K HN 0.357 nan 8.250 nan 0.000 0.438 582 A N 0.851 123.666 122.820 -0.009 0.000 2.076 582 A HA -0.121 4.199 4.320 -0.000 0.000 0.220 582 A C 2.134 179.714 177.584 -0.006 0.000 1.160 582 A CA 1.868 53.901 52.037 -0.007 0.000 0.653 582 A CB -0.782 18.216 19.000 -0.004 0.000 0.801 582 A HN 0.551 nan 8.150 nan 0.000 0.455 583 A N 0.357 123.174 122.820 -0.005 0.000 1.821 583 A HA -0.034 4.286 4.320 -0.000 0.000 0.215 583 A C 1.976 179.557 177.584 -0.006 0.000 1.214 583 A CA 1.326 53.361 52.037 -0.004 0.000 0.608 583 A CB -0.870 18.129 19.000 -0.002 0.000 0.862 583 A HN 0.425 nan 8.150 nan 0.000 0.448 584 I N -0.284 120.281 120.570 -0.009 0.000 2.141 584 I HA -0.416 3.754 4.170 -0.000 0.000 0.243 584 I C 2.595 178.705 176.117 -0.012 0.000 1.035 584 I CA 2.320 63.613 61.300 -0.012 0.000 1.302 584 I CB -0.435 37.553 38.000 -0.021 0.000 1.006 584 I HN 0.513 nan 8.210 nan 0.000 0.413 585 E N 0.068 120.259 120.200 -0.015 0.000 2.150 585 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 585 E C 2.271 178.866 176.600 -0.008 0.000 0.985 585 E CA 1.039 57.431 56.400 -0.013 0.000 0.814 585 E CB -0.102 29.589 29.700 -0.015 0.000 0.752 585 E HN 0.573 nan 8.360 nan 0.000 0.466 586 A N 1.366 124.182 122.820 -0.006 0.000 1.902 586 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 586 A C 1.881 179.463 177.584 -0.003 0.000 1.181 586 A CA 1.325 53.360 52.037 -0.004 0.000 0.623 586 A CB -0.174 18.824 19.000 -0.003 0.000 0.818 586 A HN -0.011 nan 8.150 nan 0.000 0.443 587 K N -0.615 119.783 120.400 -0.003 0.000 2.155 587 K HA 0.083 4.403 4.320 -0.000 0.000 0.203 587 K C 1.795 178.395 176.600 -0.001 0.000 1.052 587 K CA 1.125 57.410 56.287 -0.002 0.000 0.948 587 K CB -0.625 31.874 32.500 -0.002 0.000 0.728 587 K HN 0.575 nan 8.250 nan 0.000 0.448 588 M N 0.695 120.293 119.600 -0.002 0.000 2.175 588 M HA -0.180 4.300 4.480 -0.000 0.000 0.264 588 M C 2.164 178.465 176.300 0.001 0.000 1.063 588 M CA 1.400 56.699 55.300 -0.000 0.000 1.119 588 M CB -0.017 32.581 32.600 -0.004 0.000 1.377 588 M HN -0.018 nan 8.290 nan 0.000 0.415 589 Q N 0.768 120.568 119.800 -0.001 0.000 2.124 589 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 589 Q C 1.470 177.471 176.000 0.001 0.000 0.977 589 Q CA 1.851 57.654 55.803 -0.000 0.000 0.850 589 Q CB -0.079 28.659 28.738 -0.001 0.000 0.901 589 Q HN 0.537 nan 8.270 nan 0.000 0.429 590 E N -0.540 119.660 120.200 0.001 0.000 2.047 590 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 590 E C 1.896 178.497 176.600 0.002 0.000 0.987 590 E CA 1.026 57.426 56.400 0.001 0.000 0.799 590 E CB -0.222 29.478 29.700 0.000 0.000 0.752 590 E HN 0.324 nan 8.360 nan 0.000 0.449 591 L N 0.737 121.962 121.223 0.003 0.000 2.187 591 L HA -0.127 4.213 4.340 -0.000 0.000 0.213 591 L C 2.027 178.901 176.870 0.005 0.000 1.100 591 L CA 1.623 56.465 54.840 0.004 0.000 0.765 591 L CB -0.212 41.851 42.059 0.006 0.000 0.904 591 L HN 0.038 nan 8.230 nan 0.000 0.437 592 A N -0.733 122.090 122.820 0.005 0.000 2.216 592 A HA -0.118 4.202 4.320 -0.000 0.000 0.214 592 A C 1.601 179.187 177.584 0.004 0.000 1.160 592 A CA 1.317 53.357 52.037 0.005 0.000 0.725 592 A CB -0.441 18.562 19.000 0.004 0.000 0.784 592 A HN 0.800 nan 8.150 nan 0.000 0.472 593 Q N -1.448 118.354 119.800 0.003 0.000 2.023 593 Q HA 0.256 4.596 4.340 -0.000 0.000 0.211 593 Q C 0.366 176.368 176.000 0.002 0.000 0.787 593 Q CA 0.555 56.359 55.803 0.003 0.000 1.035 593 Q CB -0.226 28.513 28.738 0.002 0.000 1.221 593 Q HN 0.491 nan 8.270 nan 0.000 0.443 594 V N -4.413 115.502 119.914 0.002 0.000 3.605 594 V HA 0.345 4.465 4.120 -0.000 0.000 0.284 594 V C 1.244 177.339 176.094 0.002 0.000 1.386 594 V CA 0.357 62.658 62.300 0.002 0.000 1.053 594 V CB 1.065 32.889 31.823 0.001 0.000 0.857 594 V HN 0.154 nan 8.190 nan 0.000 0.436 595 S N 0.105 115.807 115.700 0.003 0.000 2.539 595 S HA 0.105 4.574 4.470 -0.000 0.000 0.221 595 S C 1.533 176.135 174.600 0.004 0.000 0.987 595 S CA 0.533 58.736 58.200 0.004 0.000 0.929 595 S CB 0.296 63.499 63.200 0.006 0.000 0.832 595 S HN 0.709 nan 8.310 nan 0.000 0.492 596 Q N 2.206 122.008 119.800 0.004 0.000 2.170 596 Q HA 0.025 4.365 4.340 -0.000 0.000 0.203 596 Q C 1.621 177.623 176.000 0.003 0.000 0.976 596 Q CA 1.149 56.955 55.803 0.004 0.000 0.858 596 Q CB -0.007 28.733 28.738 0.003 0.000 0.907 596 Q HN 0.289 nan 8.270 nan 0.000 0.433 597 K N -0.173 120.229 120.400 0.003 0.000 2.596 597 K HA 0.038 4.357 4.320 -0.000 0.000 0.211 597 K C 0.178 176.780 176.600 0.002 0.000 1.046 597 K CA -0.087 56.202 56.287 0.002 0.000 1.202 597 K CB 0.406 32.907 32.500 0.002 0.000 0.925 597 K HN 0.173 nan 8.250 nan 0.000 0.486 598 L N -0.057 121.167 121.223 0.003 0.000 2.993 598 L HA 0.248 4.588 4.340 -0.000 0.000 0.264 598 L C 1.317 178.189 176.870 0.004 0.000 1.154 598 L CA 0.414 55.256 54.840 0.003 0.000 0.972 598 L CB 0.360 42.421 42.059 0.004 0.000 1.373 598 L HN 0.192 nan 8.230 nan 0.000 0.564 599 M N -1.081 118.521 119.600 0.004 0.000 2.465 599 M HA 0.152 4.632 4.480 -0.000 0.000 0.249 599 M C 0.769 177.071 176.300 0.003 0.000 1.130 599 M CA 0.437 55.739 55.300 0.004 0.000 1.067 599 M CB 0.891 33.494 32.600 0.005 0.000 1.394 599 M HN 0.125 nan 8.290 nan 0.000 0.483 600 E N 0.000 120.202 120.200 0.003 0.000 2.725 600 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 600 E CA 0.000 56.401 56.400 0.002 0.000 0.976 600 E CB 0.000 29.701 29.700 0.002 0.000 0.812 600 E HN 0.000 nan 8.360 nan 0.000 0.440