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 3dpo_1_A 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 QVEEAGDKLP ADDKTAIESA LTALETALKG EDKAAIEAKM DATA SEQUENCE QELAQVSQKL MEI 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 0.000 176.097 176.094 0.005 0.000 1.182 389 V CA 0.000 62.303 62.300 0.005 0.000 1.235 389 V CB 0.000 31.826 31.823 0.006 0.000 1.184 390 L N 3.134 124.360 121.223 0.005 0.000 2.585 390 L HA 0.518 4.858 4.340 -0.001 0.000 0.226 390 L C 0.402 177.275 176.870 0.005 0.000 1.113 390 L CA 0.789 55.632 54.840 0.004 0.000 0.876 390 L CB 0.309 42.371 42.059 0.004 0.000 1.072 390 L HN 0.774 nan 8.230 nan 0.000 0.468 391 L N -1.108 120.118 121.223 0.006 0.000 2.582 391 L HA 0.769 5.108 4.340 -0.001 0.000 0.257 391 L C -1.674 175.201 176.870 0.008 0.000 0.974 391 L CA -1.118 53.726 54.840 0.007 0.000 0.851 391 L CB 2.118 44.181 42.059 0.006 0.000 1.424 391 L HN -0.144 nan 8.230 nan 0.000 0.412 392 L N -1.504 119.725 121.223 0.009 0.000 2.838 392 L HA 0.680 5.020 4.340 -0.001 0.000 0.266 392 L C -1.548 175.330 176.870 0.013 0.000 1.040 392 L CA -0.603 54.244 54.840 0.011 0.000 0.906 392 L CB 0.932 42.998 42.059 0.011 0.000 1.501 392 L HN 0.509 nan 8.230 nan 0.000 0.407 393 D N 1.362 121.771 120.400 0.015 0.000 2.264 393 D HA 0.600 5.240 4.640 -0.001 0.000 0.250 393 D C -0.195 176.117 176.300 0.020 0.000 1.113 393 D CA 0.152 54.163 54.000 0.017 0.000 0.871 393 D CB 2.012 42.824 40.800 0.019 0.000 1.167 393 D HN 0.743 nan 8.370 nan 0.000 0.447 394 V N -0.481 119.445 119.914 0.021 0.000 3.001 394 V HA 0.608 4.728 4.120 -0.001 0.000 0.314 394 V C 0.089 176.200 176.094 0.029 0.000 1.099 394 V CA -0.826 61.489 62.300 0.024 0.000 0.989 394 V CB 1.899 33.734 31.823 0.020 0.000 1.040 394 V HN 0.390 nan 8.190 nan 0.000 0.434 395 T N 3.405 117.981 114.554 0.037 0.000 2.832 395 T HA 0.482 4.832 4.350 -0.001 0.000 0.296 395 T C -1.497 173.224 174.700 0.035 0.000 0.968 395 T CA -1.058 61.067 62.100 0.042 0.000 1.107 395 T CB 1.318 70.223 68.868 0.062 0.000 0.916 395 T HN 0.839 nan 8.240 nan 0.000 0.517 396 P HA 0.226 nan 4.420 nan 0.000 0.245 396 P C -0.185 177.130 177.300 0.025 0.000 1.203 396 P CA 0.269 63.383 63.100 0.024 0.000 0.792 396 P CB 0.501 32.213 31.700 0.020 0.000 0.997 397 L N -1.073 120.170 121.223 0.033 0.000 2.350 397 L HA 0.355 4.694 4.340 -0.001 0.000 0.260 397 L C 0.261 177.157 176.870 0.044 0.000 1.015 397 L CA -1.031 53.829 54.840 0.033 0.000 0.821 397 L CB 2.109 44.187 42.059 0.032 0.000 1.370 397 L HN -0.335 nan 8.230 nan 0.000 0.416 398 S N 1.788 117.511 115.700 0.038 0.000 2.563 398 S HA 0.363 4.832 4.470 -0.001 0.000 0.284 398 S C -0.376 174.265 174.600 0.068 0.000 1.331 398 S CA -0.155 58.070 58.200 0.042 0.000 1.047 398 S CB 0.121 63.338 63.200 0.027 0.000 0.859 398 S HN 0.253 nan 8.310 nan 0.000 0.514 399 L N 1.959 123.232 121.223 0.083 0.000 2.365 399 L HA 0.817 5.157 4.340 -0.001 0.000 0.273 399 L C 0.622 177.510 176.870 0.030 0.000 1.000 399 L CA -0.367 54.570 54.840 0.163 0.000 0.819 399 L CB 2.002 44.252 42.059 0.319 0.000 1.284 399 L HN 0.859 nan 8.230 nan 0.000 0.418 400 G N 2.472 111.322 108.800 0.084 0.000 2.578 400 G HA2 0.666 4.626 3.960 -0.001 0.000 0.302 400 G HA3 0.666 4.626 3.960 -0.001 0.000 0.302 400 G C -1.607 173.353 174.900 0.101 0.000 1.243 400 G CA -0.475 44.560 45.100 -0.108 0.000 0.843 400 G HN 0.657 nan 8.290 nan 0.000 0.486 401 I N -2.834 117.744 120.570 0.013 0.000 3.074 401 I HA 0.722 4.891 4.170 -0.001 0.000 0.310 401 I C -0.844 175.275 176.117 0.004 0.000 1.153 401 I CA -1.024 60.289 61.300 0.022 0.000 0.993 401 I CB 2.556 40.495 38.000 -0.102 0.000 1.237 401 I HN 0.421 nan 8.210 nan 0.000 0.443 402 E N 2.925 123.142 120.200 0.029 0.000 2.289 402 E HA 0.312 4.662 4.350 -0.001 0.000 0.278 402 E C -0.820 175.787 176.600 0.011 0.000 1.032 402 E CA 0.092 56.508 56.400 0.027 0.000 0.854 402 E CB 1.332 31.030 29.700 -0.004 0.000 1.046 402 E HN 0.801 nan 8.360 nan 0.000 0.409 403 T N 0.752 115.329 114.554 0.040 0.000 2.905 403 T HA 0.393 4.742 4.350 -0.001 0.000 0.283 403 T C 0.733 175.467 174.700 0.057 0.000 1.031 403 T CA -0.950 61.185 62.100 0.058 0.000 1.002 403 T CB 0.762 69.706 68.868 0.126 0.000 1.200 403 T HN 0.568 nan 8.240 nan 0.000 0.560 404 M N 1.444 121.081 119.600 0.063 0.000 2.336 404 M HA 0.295 4.775 4.480 -0.001 0.000 0.371 404 M C 1.198 177.506 176.300 0.014 0.000 1.542 404 M CA 2.171 57.496 55.300 0.042 0.000 0.959 404 M CB -0.894 31.738 32.600 0.054 0.000 2.033 404 M HN 1.336 nan 8.290 nan 0.000 0.472 405 G N 2.587 111.392 108.800 0.007 0.000 2.179 405 G HA2 -0.132 3.827 3.960 -0.001 0.000 0.220 405 G HA3 -0.132 3.827 3.960 -0.001 0.000 0.220 405 G C 0.663 175.592 174.900 0.049 0.000 0.990 405 G CA 0.056 45.148 45.100 -0.014 0.000 0.646 405 G HN 1.927 nan 8.290 nan 0.000 0.517 406 G N -1.922 106.925 108.800 0.078 0.000 2.165 406 G HA2 0.162 4.122 3.960 -0.001 0.000 0.226 406 G HA3 0.162 4.122 3.960 -0.001 0.000 0.226 406 G C 0.428 175.466 174.900 0.231 0.000 1.035 406 G CA 0.786 45.964 45.100 0.130 0.000 0.744 406 G HN 1.902 nan 8.290 nan 0.000 0.501 407 V N 0.545 120.566 119.914 0.178 0.000 2.732 407 V HA 0.834 4.954 4.120 -0.001 0.000 0.310 407 V C 0.725 176.895 176.094 0.127 0.000 1.053 407 V CA -0.920 61.514 62.300 0.224 0.000 0.957 407 V CB 1.793 33.709 31.823 0.155 0.000 1.018 407 V HN 0.454 nan 8.190 nan 0.000 0.452 408 M N 4.308 123.978 119.600 0.117 0.000 2.188 408 M HA 0.409 4.889 4.480 -0.001 0.000 0.357 408 M C -0.654 175.695 176.300 0.081 0.000 1.204 408 M CA 0.033 55.378 55.300 0.076 0.000 1.095 408 M CB 1.122 33.755 32.600 0.056 0.000 1.604 408 M HN 0.738 nan 8.290 nan 0.000 0.464 409 T N 3.479 118.080 114.554 0.080 0.000 2.791 409 T HA 0.302 4.651 4.350 -0.001 0.000 0.288 409 T C -0.396 174.343 174.700 0.065 0.000 0.999 409 T CA -0.492 61.671 62.100 0.105 0.000 0.952 409 T CB 1.020 70.014 68.868 0.209 0.000 0.938 409 T HN 0.626 nan 8.240 nan 0.000 0.444 410 T N 4.824 119.402 114.554 0.041 0.000 2.851 410 T HA 0.203 4.552 4.350 -0.001 0.000 0.298 410 T C 0.949 175.631 174.700 -0.030 0.000 0.977 410 T CA -0.604 61.490 62.100 -0.010 0.000 1.126 410 T CB 0.573 69.443 68.868 0.004 0.000 0.916 410 T HN 0.260 nan 8.240 nan 0.000 0.529 411 L N 2.424 123.549 121.223 -0.164 0.000 2.467 411 L HA 0.432 4.771 4.340 -0.001 0.000 0.213 411 L C 0.525 177.382 176.870 -0.023 0.000 1.053 411 L CA 1.017 55.770 54.840 -0.145 0.000 0.847 411 L CB -0.019 41.642 42.059 -0.664 0.000 1.075 411 L HN 0.592 nan 8.230 nan 0.000 0.479 412 I N 0.166 120.698 120.570 -0.064 0.000 2.410 412 I HA 0.364 4.533 4.170 -0.001 0.000 0.286 412 I C 0.215 176.339 176.117 0.011 0.000 1.009 412 I CA -0.533 60.776 61.300 0.016 0.000 1.111 412 I CB 1.818 39.880 38.000 0.104 0.000 1.262 412 I HN -0.070 nan 8.210 nan 0.000 0.443 413 A N 6.394 129.209 122.820 -0.009 0.000 2.445 413 A HA 0.237 4.556 4.320 -0.001 0.000 0.242 413 A C 0.335 177.927 177.584 0.012 0.000 1.075 413 A CA -0.360 51.674 52.037 -0.004 0.000 0.777 413 A CB 0.228 19.216 19.000 -0.020 0.000 1.013 413 A HN 0.830 nan 8.150 nan 0.000 0.493 414 K N 1.236 121.645 120.400 0.015 0.000 2.489 414 K HA 0.055 4.375 4.320 -0.001 0.000 0.278 414 K C -0.034 176.575 176.600 0.015 0.000 1.000 414 K CA 0.875 57.174 56.287 0.019 0.000 1.012 414 K CB -0.248 32.262 32.500 0.017 0.000 0.903 414 K HN 0.793 nan 8.250 nan 0.000 0.485 415 N N -0.049 118.662 118.700 0.019 0.000 2.850 415 N HA -0.160 4.579 4.740 -0.001 0.000 0.249 415 N C -1.168 174.351 175.510 0.014 0.000 1.060 415 N CA 0.961 54.020 53.050 0.016 0.000 0.825 415 N CB -1.095 37.399 38.487 0.011 0.000 1.132 415 N HN 0.775 nan 8.380 nan 0.000 0.564 416 T N 1.211 115.776 114.554 0.017 0.000 2.916 416 T HA 0.192 4.542 4.350 -0.001 0.000 0.303 416 T C 1.043 175.757 174.700 0.024 0.000 1.025 416 T CA 0.365 62.475 62.100 0.017 0.000 1.142 416 T CB 0.683 69.563 68.868 0.020 0.000 0.947 416 T HN 0.262 nan 8.240 nan 0.000 0.544 417 T N 1.872 116.438 114.554 0.020 0.000 2.926 417 T HA 0.459 4.809 4.350 -0.001 0.000 0.307 417 T C 0.311 175.031 174.700 0.033 0.000 1.059 417 T CA -0.895 61.219 62.100 0.023 0.000 1.122 417 T CB -0.052 68.827 68.868 0.018 0.000 0.972 417 T HN 0.583 nan 8.240 nan 0.000 0.545 418 I N -0.048 120.543 120.570 0.035 0.000 2.603 418 I HA 0.653 4.823 4.170 -0.001 0.000 0.300 418 I C -2.482 173.657 176.117 0.037 0.000 1.017 418 I CA -3.188 58.137 61.300 0.043 0.000 1.098 418 I CB 1.796 39.825 38.000 0.048 0.000 1.279 418 I HN 0.433 nan 8.210 nan 0.000 0.437 419 P HA 0.273 nan 4.420 nan 0.000 0.272 419 P C -0.473 176.862 177.300 0.058 0.000 1.240 419 P CA 0.070 63.202 63.100 0.054 0.000 0.791 419 P CB 1.293 33.023 31.700 0.050 0.000 0.978 420 T N -0.560 114.040 114.554 0.077 0.000 2.840 420 T HA 0.469 4.819 4.350 -0.001 0.000 0.317 420 T C -1.772 173.000 174.700 0.120 0.000 1.401 420 T CA -0.732 61.420 62.100 0.087 0.000 1.028 420 T CB 1.372 70.289 68.868 0.082 0.000 1.317 420 T HN 0.530 nan 8.240 nan 0.000 0.495 421 K N 1.883 122.360 120.400 0.130 0.000 2.501 421 K HA 0.596 4.915 4.320 -0.001 0.000 0.252 421 K C -2.050 174.687 176.600 0.228 0.000 0.934 421 K CA -0.688 55.698 56.287 0.165 0.000 0.797 421 K CB 1.461 34.032 32.500 0.118 0.000 1.270 421 K HN 0.760 nan 8.250 nan 0.000 0.431 422 H N 0.163 119.304 119.070 0.119 0.000 2.974 422 H HA 0.499 5.054 4.556 -0.001 0.000 0.366 422 H C -1.746 173.650 175.328 0.114 0.000 1.155 422 H CA -0.251 55.849 56.048 0.086 0.000 1.186 422 H CB 2.112 31.903 29.762 0.048 0.000 1.799 422 H HN 0.473 nan 8.280 nan 0.000 0.541 423 S N 2.946 118.345 115.700 -0.501 0.000 2.542 423 S HA 0.502 4.971 4.470 -0.001 0.000 0.293 423 S C -1.359 172.946 174.600 -0.492 0.000 1.089 423 S CA -0.781 57.238 58.200 -0.302 0.000 0.961 423 S CB 1.969 65.106 63.200 -0.104 0.000 1.062 423 S HN 0.636 nan 8.310 nan 0.000 0.483 424 Q N 1.688 121.378 119.800 -0.182 0.000 2.353 424 Q HA 0.541 4.881 4.340 -0.001 0.000 0.275 424 Q C -1.956 173.991 176.000 -0.087 0.000 1.029 424 Q CA -0.634 55.053 55.803 -0.193 0.000 0.848 424 Q CB 1.488 30.084 28.738 -0.236 0.000 1.390 424 Q HN 0.491 nan 8.270 nan 0.000 0.401 425 V N 4.106 123.901 119.914 -0.198 0.000 2.498 425 V HA 0.470 4.589 4.120 -0.001 0.000 0.279 425 V C -0.544 175.353 176.094 -0.329 0.000 1.048 425 V CA 0.089 62.322 62.300 -0.111 0.000 0.967 425 V CB 0.269 32.048 31.823 -0.073 0.000 0.988 425 V HN 0.580 nan 8.190 nan 0.000 0.473 426 F N 1.898 121.844 119.950 -0.006 0.000 2.618 426 F HA 0.744 5.271 4.527 -0.001 0.000 0.332 426 F C 0.587 176.385 175.800 -0.004 0.000 1.061 426 F CA -0.342 57.656 58.000 -0.003 0.000 0.974 426 F CB 2.189 41.190 39.000 0.002 0.000 1.310 426 F HN 0.501 nan 8.300 nan 0.000 0.491 427 S N -1.158 114.651 115.700 0.180 0.000 2.971 427 S HA 0.663 5.132 4.470 -0.001 0.000 0.320 427 S C -0.994 173.657 174.600 0.086 0.000 1.111 427 S CA -0.446 57.810 58.200 0.094 0.000 0.870 427 S CB 1.183 64.404 63.200 0.035 0.000 1.331 427 S HN 0.691 nan 8.310 nan 0.000 0.635 428 T N 0.073 114.651 114.554 0.040 0.000 2.867 428 T HA 0.709 5.059 4.350 -0.001 0.000 0.282 428 T C 0.926 175.639 174.700 0.020 0.000 1.000 428 T CA -0.173 61.942 62.100 0.026 0.000 1.042 428 T CB 1.352 70.223 68.868 0.005 0.000 0.973 428 T HN 0.660 nan 8.240 nan 0.000 0.465 429 A N 1.737 124.581 122.820 0.039 0.000 1.968 429 A HA 0.154 4.473 4.320 -0.001 0.000 0.217 429 A C 0.977 178.601 177.584 0.067 0.000 1.169 429 A CA 0.752 52.841 52.037 0.086 0.000 0.638 429 A CB -0.211 18.839 19.000 0.083 0.000 0.812 429 A HN 0.826 nan 8.150 nan 0.000 0.446 430 E N -0.050 120.138 120.200 -0.021 0.000 2.416 430 E HA 0.301 4.651 4.350 -0.001 0.000 0.273 430 E C -1.670 174.876 176.600 -0.091 0.000 0.935 430 E CA -0.899 55.437 56.400 -0.108 0.000 0.784 430 E CB 0.621 30.232 29.700 -0.148 0.000 1.301 430 E HN 0.152 nan 8.360 nan 0.000 0.454 431 D N 1.499 121.833 120.400 -0.111 0.000 2.443 431 D HA 0.051 4.691 4.640 -0.001 0.000 0.239 431 D C 0.341 176.622 176.300 -0.032 0.000 1.136 431 D CA 0.560 54.524 54.000 -0.060 0.000 0.879 431 D CB 0.211 40.985 40.800 -0.043 0.000 1.195 431 D HN 0.341 nan 8.370 nan 0.000 0.443 432 N N 0.647 119.335 118.700 -0.019 0.000 2.782 432 N HA -0.230 4.509 4.740 -0.001 0.000 0.251 432 N C -0.239 175.268 175.510 -0.004 0.000 1.101 432 N CA 0.524 53.570 53.050 -0.007 0.000 0.764 432 N CB -1.216 37.272 38.487 0.001 0.000 1.122 432 N HN 0.632 nan 8.380 nan 0.000 0.561 433 Q N 0.207 120.002 119.800 -0.008 0.000 2.295 433 Q HA 0.349 4.689 4.340 -0.001 0.000 0.259 433 Q C 0.704 176.705 176.000 0.002 0.000 0.976 433 Q CA 0.108 55.909 55.803 -0.003 0.000 0.923 433 Q CB 0.707 29.442 28.738 -0.005 0.000 1.185 433 Q HN 0.181 nan 8.270 nan 0.000 0.410 434 S N 2.303 118.005 115.700 0.004 0.000 2.539 434 S HA 0.451 4.920 4.470 -0.001 0.000 0.221 434 S C -0.540 174.064 174.600 0.007 0.000 0.987 434 S CA 0.283 58.487 58.200 0.006 0.000 0.929 434 S CB 0.447 63.651 63.200 0.007 0.000 0.832 434 S HN 0.662 nan 8.310 nan 0.000 0.492 435 A N 0.557 123.380 122.820 0.004 0.000 2.574 435 A HA 0.691 5.010 4.320 -0.001 0.000 0.297 435 A C -0.841 176.736 177.584 -0.012 0.000 1.062 435 A CA -0.576 51.461 52.037 -0.001 0.000 0.686 435 A CB 1.465 20.465 19.000 -0.001 0.000 1.285 435 A HN 0.800 nan 8.150 nan 0.000 0.403 436 V N -1.286 118.611 119.914 -0.028 0.000 2.914 436 V HA 0.927 5.047 4.120 -0.001 0.000 0.314 436 V C -0.314 175.704 176.094 -0.126 0.000 1.084 436 V CA -0.561 61.703 62.300 -0.061 0.000 0.963 436 V CB 1.615 33.402 31.823 -0.061 0.000 1.025 436 V HN 0.853 nan 8.190 nan 0.000 0.432 437 T N 5.055 119.507 114.554 -0.169 0.000 2.794 437 T HA 0.622 4.971 4.350 -0.001 0.000 0.280 437 T C -0.325 174.118 174.700 -0.428 0.000 0.987 437 T CA -0.199 61.704 62.100 -0.329 0.000 0.993 437 T CB 0.982 69.643 68.868 -0.344 0.000 0.939 437 T HN 0.587 nan 8.240 nan 0.000 0.449 438 I N 4.583 124.750 120.570 -0.672 0.000 2.307 438 I HA 0.200 4.370 4.170 -0.001 0.000 0.287 438 I C 0.312 176.070 176.117 -0.597 0.000 1.054 438 I CA -0.599 60.292 61.300 -0.681 0.000 1.218 438 I CB 0.071 37.401 38.000 -1.116 0.000 1.398 438 I HN 0.567 nan 8.210 nan 0.000 0.475 439 H N 5.425 124.362 119.070 -0.221 0.000 2.652 439 H HA 0.343 4.898 4.556 -0.000 0.000 0.298 439 H C -0.332 174.975 175.328 -0.035 0.000 1.076 439 H CA -0.400 55.583 56.048 -0.110 0.000 1.360 439 H CB 2.022 31.742 29.762 -0.069 0.000 1.421 439 H HN 0.197 nan 8.280 nan 0.000 0.464 440 V N 6.609 126.584 119.914 0.101 0.000 2.407 440 V HA 0.251 4.370 4.120 -0.001 0.000 0.278 440 V C 0.387 176.564 176.094 0.138 0.000 1.037 440 V CA -0.452 61.935 62.300 0.146 0.000 0.900 440 V CB 1.062 32.919 31.823 0.056 0.000 0.983 440 V HN 0.500 nan 8.190 nan 0.000 0.459 441 L N 4.481 125.807 121.223 0.171 0.000 2.370 441 L HA 0.646 4.986 4.340 -0.001 0.000 0.266 441 L C -0.458 176.486 176.870 0.123 0.000 1.002 441 L CA -0.496 54.414 54.840 0.115 0.000 0.818 441 L CB 2.234 44.343 42.059 0.083 0.000 1.325 441 L HN 0.602 nan 8.230 nan 0.000 0.418 442 Q N 1.453 121.301 119.800 0.082 0.000 2.330 442 Q HA 0.716 5.055 4.340 -0.001 0.000 0.269 442 Q C -0.691 175.336 176.000 0.045 0.000 1.022 442 Q CA -0.298 55.549 55.803 0.072 0.000 0.796 442 Q CB 2.339 31.115 28.738 0.062 0.000 1.271 442 Q HN 0.867 nan 8.270 nan 0.000 0.450 443 G N 2.246 111.071 108.800 0.041 0.000 2.369 443 G HA2 -0.012 3.948 3.960 -0.001 0.000 0.293 443 G HA3 -0.012 3.948 3.960 -0.001 0.000 0.293 443 G C -0.807 174.106 174.900 0.022 0.000 1.301 443 G CA -0.537 44.578 45.100 0.025 0.000 0.913 443 G HN 0.498 nan 8.290 nan 0.000 0.540 444 E N -0.195 120.012 120.200 0.013 0.000 2.583 444 E HA 0.175 4.524 4.350 -0.001 0.000 0.213 444 E C 0.692 177.297 176.600 0.008 0.000 0.989 444 E CA -0.088 56.319 56.400 0.012 0.000 0.991 444 E CB 0.595 30.300 29.700 0.009 0.000 1.040 444 E HN 0.320 nan 8.360 nan 0.000 0.481 445 R N 1.041 121.541 120.500 -0.000 0.000 2.457 445 R HA 0.269 4.608 4.340 -0.001 0.000 0.284 445 R C 1.257 177.556 176.300 -0.001 0.000 1.024 445 R CA -0.441 55.649 56.100 -0.016 0.000 1.025 445 R CB 0.897 31.169 30.300 -0.046 0.000 1.063 445 R HN -0.181 nan 8.270 nan 0.000 0.493 446 K N 1.750 122.156 120.400 0.010 0.000 2.228 446 K HA 0.022 4.342 4.320 -0.001 0.000 0.202 446 K C 0.367 177.018 176.600 0.085 0.000 1.051 446 K CA 0.767 57.107 56.287 0.090 0.000 0.960 446 K CB 0.174 32.781 32.500 0.178 0.000 0.743 446 K HN 0.336 nan 8.250 nan 0.000 0.458 447 R N 0.701 121.101 120.500 -0.166 0.000 2.248 447 R HA 0.188 4.528 4.340 -0.001 0.000 0.328 447 R C 1.173 177.400 176.300 -0.121 0.000 1.067 447 R CA -0.077 55.822 56.100 -0.335 0.000 0.924 447 R CB 0.914 30.820 30.300 -0.656 0.000 1.013 447 R HN 0.034 nan 8.270 nan 0.000 0.454 448 A N 3.544 126.346 122.820 -0.029 0.000 1.940 448 A HA -0.238 4.081 4.320 -0.001 0.000 0.219 448 A C 2.108 179.654 177.584 -0.064 0.000 1.176 448 A CA 2.020 54.041 52.037 -0.027 0.000 0.631 448 A CB -0.454 18.532 19.000 -0.023 0.000 0.814 448 A HN 0.822 nan 8.150 nan 0.000 0.446 449 A N -0.734 122.031 122.820 -0.091 0.000 2.125 449 A HA -0.106 4.213 4.320 -0.001 0.000 0.219 449 A C 1.491 179.026 177.584 -0.082 0.000 1.156 449 A CA 1.700 53.683 52.037 -0.091 0.000 0.671 449 A CB -0.356 18.586 19.000 -0.096 0.000 0.794 449 A HN 0.435 nan 8.150 nan 0.000 0.459 450 D N -0.216 120.128 120.400 -0.094 0.000 2.354 450 D HA 0.047 4.687 4.640 -0.001 0.000 0.209 450 D C 0.185 176.455 176.300 -0.049 0.000 1.015 450 D CA 0.127 54.078 54.000 -0.081 0.000 0.867 450 D CB 0.013 40.748 40.800 -0.107 0.000 0.933 450 D HN 0.352 nan 8.370 nan 0.000 0.520 451 N N 0.778 119.456 118.700 -0.037 0.000 2.476 451 N HA 0.138 4.877 4.740 -0.001 0.000 0.276 451 N C 0.095 175.601 175.510 -0.005 0.000 1.204 451 N CA -0.421 52.621 53.050 -0.013 0.000 0.974 451 N CB 1.068 39.557 38.487 0.003 0.000 1.204 451 N HN -0.169 nan 8.380 nan 0.000 0.543 452 K N 0.155 120.560 120.400 0.009 0.000 2.276 452 K HA 0.159 4.478 4.320 -0.001 0.000 0.285 452 K C -0.329 176.286 176.600 0.025 0.000 1.062 452 K CA -0.167 56.127 56.287 0.012 0.000 0.918 452 K CB 0.410 32.919 32.500 0.014 0.000 1.055 452 K HN 0.353 nan 8.250 nan 0.000 0.477 453 S N 4.742 120.455 115.700 0.022 0.000 2.510 453 S HA 0.190 4.659 4.470 -0.001 0.000 0.279 453 S C 0.711 175.333 174.600 0.036 0.000 1.284 453 S CA -0.499 57.724 58.200 0.038 0.000 1.059 453 S CB 0.053 63.277 63.200 0.039 0.000 0.901 453 S HN 0.706 nan 8.310 nan 0.000 0.491 454 L N 4.547 125.797 121.223 0.044 0.000 2.590 454 L HA 0.427 4.767 4.340 -0.001 0.000 0.227 454 L C 1.128 178.011 176.870 0.023 0.000 1.099 454 L CA 0.167 55.023 54.840 0.027 0.000 0.872 454 L CB -0.034 42.039 42.059 0.023 0.000 1.088 454 L HN 0.857 nan 8.230 nan 0.000 0.479 455 G N 0.345 109.170 108.800 0.042 0.000 2.353 455 G HA2 0.273 4.233 3.960 -0.001 0.000 0.308 455 G HA3 0.273 4.233 3.960 -0.001 0.000 0.308 455 G C -1.895 173.036 174.900 0.051 0.000 1.418 455 G CA -0.606 44.522 45.100 0.046 0.000 0.966 455 G HN 0.070 nan 8.290 nan 0.000 0.638 456 Q N -1.475 118.352 119.800 0.046 0.000 2.630 456 Q HA 0.854 5.194 4.340 -0.001 0.000 0.295 456 Q C -1.308 174.733 176.000 0.068 0.000 0.944 456 Q CA -1.264 54.508 55.803 -0.051 0.000 0.766 456 Q CB 2.606 31.223 28.738 -0.201 0.000 1.471 456 Q HN 1.902 nan 8.270 nan 0.000 0.416 457 F N -1.816 118.046 119.950 -0.146 0.000 2.719 457 F HA 0.583 5.110 4.527 -0.001 0.000 0.309 457 F C -1.939 173.787 175.800 -0.124 0.000 1.138 457 F CA -0.940 56.993 58.000 -0.110 0.000 0.943 457 F CB 1.315 40.267 39.000 -0.080 0.000 1.304 457 F HN 0.642 nan 8.300 nan 0.000 0.445 458 N N 1.027 119.775 118.700 0.079 0.000 2.466 458 N HA 0.666 5.405 4.740 -0.001 0.000 0.294 458 N C -1.937 173.660 175.510 0.144 0.000 1.129 458 N CA -0.978 52.068 53.050 -0.007 0.000 0.931 458 N CB 2.215 40.696 38.487 -0.009 0.000 1.193 458 N HN 0.678 nan 8.380 nan 0.000 0.500 459 L N 1.757 123.016 121.223 0.059 0.000 2.342 459 L HA 0.497 4.837 4.340 -0.001 0.000 0.276 459 L C -1.336 175.559 176.870 0.042 0.000 0.997 459 L CA -0.380 54.516 54.840 0.094 0.000 0.838 459 L CB 0.644 42.768 42.059 0.109 0.000 1.224 459 L HN 0.528 nan 8.230 nan 0.000 0.416 460 D N 3.103 123.528 120.400 0.042 0.000 2.506 460 D HA 0.678 5.317 4.640 -0.001 0.000 0.254 460 D C 0.773 177.087 176.300 0.024 0.000 1.089 460 D CA 0.367 54.382 54.000 0.025 0.000 1.050 460 D CB 1.652 42.465 40.800 0.021 0.000 1.221 460 D HN 0.739 nan 8.370 nan 0.000 0.589 461 G N -0.113 108.697 108.800 0.017 0.000 2.143 461 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.249 461 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.249 461 G C 0.244 175.153 174.900 0.015 0.000 0.981 461 G CA -0.136 44.973 45.100 0.015 0.000 0.665 461 G HN 0.433 nan 8.290 nan 0.000 0.528 462 I N 1.104 121.684 120.570 0.016 0.000 2.648 462 I HA 0.056 4.226 4.170 -0.001 0.000 0.284 462 I C 1.117 177.240 176.117 0.010 0.000 1.153 462 I CA -0.274 61.035 61.300 0.014 0.000 1.426 462 I CB 0.629 38.638 38.000 0.015 0.000 1.381 462 I HN 0.236 nan 8.210 nan 0.000 0.571 463 N N 7.821 126.526 118.700 0.009 0.000 2.452 463 N HA 0.124 4.864 4.740 -0.001 0.000 0.266 463 N C -2.376 173.137 175.510 0.004 0.000 1.209 463 N CA -1.222 51.832 53.050 0.006 0.000 0.929 463 N CB 0.796 39.286 38.487 0.005 0.000 1.063 463 N HN 0.232 nan 8.380 nan 0.000 0.472 464 P HA 0.124 nan 4.420 nan 0.000 0.267 464 P C -1.166 176.133 177.300 -0.002 0.000 1.209 464 P CA 0.030 63.130 63.100 0.001 0.000 0.763 464 P CB 0.943 32.645 31.700 0.003 0.000 0.816 465 A N 5.017 127.833 122.820 -0.006 0.000 2.593 465 A HA 0.757 5.077 4.320 -0.001 0.000 0.290 465 A C -2.933 174.639 177.584 -0.019 0.000 1.126 465 A CA -1.954 50.077 52.037 -0.010 0.000 0.695 465 A CB 0.526 19.521 19.000 -0.008 0.000 1.290 465 A HN 0.224 nan 8.150 nan 0.000 0.414 466 P HA 0.179 nan 4.420 nan 0.000 0.266 466 P C -0.500 176.769 177.300 -0.052 0.000 1.195 466 P CA -0.028 63.049 63.100 -0.038 0.000 0.768 466 P CB 0.285 31.964 31.700 -0.035 0.000 0.838 467 R N 2.562 123.014 120.500 -0.080 0.000 2.537 467 R HA 0.235 4.575 4.340 -0.001 0.000 0.281 467 R C 0.891 177.132 176.300 -0.099 0.000 0.988 467 R CA 0.544 56.582 56.100 -0.102 0.000 1.077 467 R CB -1.025 29.166 30.300 -0.181 0.000 0.932 467 R HN 0.768 nan 8.270 nan 0.000 0.409 468 G N 2.590 111.349 108.800 -0.068 0.000 2.213 468 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.236 468 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.236 468 G C 0.533 175.413 174.900 -0.033 0.000 0.991 468 G CA 0.363 45.431 45.100 -0.055 0.000 0.629 468 G HN 0.670 nan 8.290 nan 0.000 0.517 469 M N 0.770 120.353 119.600 -0.029 0.000 2.134 469 M HA 0.194 4.673 4.480 -0.001 0.000 0.262 469 M C -1.505 174.791 176.300 -0.006 0.000 1.076 469 M CA 1.029 56.318 55.300 -0.019 0.000 1.143 469 M CB -0.423 32.166 32.600 -0.018 0.000 1.346 469 M HN 0.153 nan 8.290 nan 0.000 0.421 470 P HA -0.037 nan 4.420 nan 0.000 0.267 470 P C -1.348 175.966 177.300 0.023 0.000 1.200 470 P CA 0.563 63.671 63.100 0.013 0.000 0.772 470 P CB 0.342 32.052 31.700 0.018 0.000 0.855 471 Q N 2.614 122.430 119.800 0.027 0.000 2.456 471 Q HA 0.361 4.701 4.340 -0.001 0.000 0.252 471 Q C -0.505 175.528 176.000 0.056 0.000 1.042 471 Q CA -0.218 55.605 55.803 0.033 0.000 0.766 471 Q CB 0.827 29.575 28.738 0.016 0.000 1.196 471 Q HN 0.487 nan 8.270 nan 0.000 0.504 472 I N 1.767 122.392 120.570 0.091 0.000 2.306 472 I HA 0.146 4.316 4.170 -0.001 0.000 0.288 472 I C 0.492 176.709 176.117 0.167 0.000 1.036 472 I CA -0.582 60.788 61.300 0.116 0.000 1.221 472 I CB 0.926 38.996 38.000 0.117 0.000 1.385 472 I HN 0.338 nan 8.210 nan 0.000 0.472 473 E N 6.407 126.684 120.200 0.127 0.000 2.180 473 E HA 0.322 4.672 4.350 -0.001 0.000 0.283 473 E C -1.258 175.446 176.600 0.172 0.000 1.061 473 E CA -0.320 56.159 56.400 0.132 0.000 0.861 473 E CB 0.967 30.713 29.700 0.077 0.000 1.056 473 E HN 0.356 nan 8.360 nan 0.000 0.407 474 V N 5.104 125.162 119.914 0.240 0.000 2.384 474 V HA 0.376 4.496 4.120 -0.001 0.000 0.287 474 V C -0.300 175.948 176.094 0.255 0.000 1.020 474 V CA -0.632 61.825 62.300 0.261 0.000 0.850 474 V CB 1.906 33.877 31.823 0.247 0.000 0.987 474 V HN 0.782 nan 8.190 nan 0.000 0.436 475 T N 5.758 120.476 114.554 0.274 0.000 2.792 475 T HA 0.620 4.969 4.350 -0.001 0.000 0.280 475 T C -0.876 174.079 174.700 0.424 0.000 0.990 475 T CA -0.196 62.062 62.100 0.264 0.000 0.960 475 T CB 0.792 69.749 68.868 0.149 0.000 0.939 475 T HN 0.256 nan 8.240 nan 0.000 0.439 476 F N 2.827 122.838 119.950 0.103 0.000 2.411 476 F HA 0.451 4.977 4.527 -0.001 0.000 0.352 476 F C 0.398 176.271 175.800 0.121 0.000 1.123 476 F CA -1.515 56.556 58.000 0.119 0.000 1.044 476 F CB 1.327 40.402 39.000 0.125 0.000 1.135 476 F HN 0.436 nan 8.300 nan 0.000 0.461 477 D N 5.184 125.726 120.400 0.237 0.000 2.696 477 D HA 0.380 5.019 4.640 -0.001 0.000 0.251 477 D C -0.999 175.433 176.300 0.219 0.000 1.188 477 D CA -0.197 53.923 54.000 0.201 0.000 0.876 477 D CB 1.390 42.271 40.800 0.134 0.000 1.334 477 D HN 0.405 nan 8.370 nan 0.000 0.540 478 I N 3.552 124.228 120.570 0.177 0.000 2.339 478 I HA 0.161 4.330 4.170 -0.001 0.000 0.290 478 I C 0.506 176.702 176.117 0.132 0.000 0.994 478 I CA -0.884 60.502 61.300 0.144 0.000 1.191 478 I CB 1.381 39.446 38.000 0.108 0.000 1.343 478 I HN 0.336 nan 8.210 nan 0.000 0.458 479 D N 5.451 125.942 120.400 0.153 0.000 2.447 479 D HA 0.240 4.879 4.640 -0.001 0.000 0.265 479 D C 1.130 177.474 176.300 0.073 0.000 1.250 479 D CA -0.530 53.538 54.000 0.113 0.000 1.046 479 D CB 0.854 41.739 40.800 0.142 0.000 1.095 479 D HN 0.486 nan 8.370 nan 0.000 0.555 480 A N -0.517 122.336 122.820 0.055 0.000 2.067 480 A HA -0.106 4.213 4.320 -0.001 0.000 0.219 480 A C 1.227 178.832 177.584 0.034 0.000 1.158 480 A CA 1.161 53.222 52.037 0.039 0.000 0.661 480 A CB -0.467 18.551 19.000 0.030 0.000 0.801 480 A HN 0.516 nan 8.150 nan 0.000 0.452 481 D N -1.429 118.994 120.400 0.038 0.000 2.349 481 D HA 0.287 4.926 4.640 -0.001 0.000 0.214 481 D C 1.314 177.626 176.300 0.020 0.000 1.063 481 D CA 0.977 54.993 54.000 0.027 0.000 0.847 481 D CB 0.230 41.045 40.800 0.026 0.000 0.933 481 D HN 0.532 nan 8.370 nan 0.000 0.513 482 G N 1.111 109.927 108.800 0.027 0.000 2.157 482 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.248 482 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.248 482 G C 0.329 175.226 174.900 -0.006 0.000 0.979 482 G CA -0.279 44.831 45.100 0.017 0.000 0.650 482 G HN 0.359 nan 8.290 nan 0.000 0.529 483 I N 0.893 121.452 120.570 -0.017 0.000 2.471 483 I HA 0.375 4.545 4.170 -0.001 0.000 0.286 483 I C 0.523 176.532 176.117 -0.180 0.000 1.079 483 I CA -0.684 60.547 61.300 -0.115 0.000 1.398 483 I CB 1.094 39.012 38.000 -0.136 0.000 1.403 483 I HN 0.137 nan 8.210 nan 0.000 0.530 484 L N 8.269 129.344 121.223 -0.248 0.000 2.264 484 L HA 0.392 4.731 4.340 -0.001 0.000 0.289 484 L C -0.891 175.739 176.870 -0.400 0.000 1.044 484 L CA -0.030 54.685 54.840 -0.209 0.000 0.807 484 L CB 0.429 42.407 42.059 -0.136 0.000 1.192 484 L HN 0.432 nan 8.230 nan 0.000 0.425 485 H N 3.772 122.787 119.070 -0.093 0.000 2.504 485 H HA 0.652 5.207 4.556 -0.001 0.000 0.322 485 H C -0.803 174.423 175.328 -0.170 0.000 1.055 485 H CA -0.663 55.316 56.048 -0.114 0.000 1.231 485 H CB 1.586 31.309 29.762 -0.066 0.000 1.417 485 H HN 0.401 nan 8.280 nan 0.000 0.472 486 V N 3.250 123.087 119.914 -0.128 0.000 2.448 486 V HA 0.508 4.628 4.120 -0.001 0.000 0.295 486 V C -0.324 175.755 176.094 -0.025 0.000 1.025 486 V CA -0.698 61.500 62.300 -0.169 0.000 0.859 486 V CB 1.445 33.057 31.823 -0.352 0.000 0.988 486 V HN 0.965 nan 8.190 nan 0.000 0.431 487 S N 3.195 118.945 115.700 0.084 0.000 2.570 487 S HA 0.959 5.429 4.470 -0.001 0.000 0.286 487 S C -0.619 174.126 174.600 0.242 0.000 1.099 487 S CA -0.556 57.695 58.200 0.086 0.000 0.913 487 S CB 2.323 65.532 63.200 0.015 0.000 1.085 487 S HN 1.354 nan 8.310 nan 0.000 0.480 488 A N 1.609 124.596 122.820 0.280 0.000 2.374 488 A HA 0.804 5.123 4.320 -0.001 0.000 0.305 488 A C -0.700 176.979 177.584 0.158 0.000 1.053 488 A CA -0.762 51.422 52.037 0.245 0.000 0.726 488 A CB 1.392 20.560 19.000 0.280 0.000 1.229 488 A HN 0.851 nan 8.150 nan 0.000 0.431 489 K N 2.253 122.722 120.400 0.115 0.000 2.471 489 K HA 0.356 4.675 4.320 -0.001 0.000 0.252 489 K C -1.612 175.030 176.600 0.070 0.000 0.938 489 K CA -0.476 55.858 56.287 0.078 0.000 0.796 489 K CB 1.520 34.054 32.500 0.057 0.000 1.161 489 K HN 0.731 nan 8.250 nan 0.000 0.425 490 D N 3.749 124.183 120.400 0.057 0.000 2.336 490 D HA 0.081 4.721 4.640 -0.001 0.000 0.249 490 D C 0.681 177.002 176.300 0.034 0.000 1.213 490 D CA 0.102 54.129 54.000 0.046 0.000 0.870 490 D CB 1.092 41.915 40.800 0.039 0.000 1.076 490 D HN 0.431 nan 8.370 nan 0.000 0.483 491 K N 2.781 123.200 120.400 0.032 0.000 2.147 491 K HA -0.183 4.137 4.320 -0.001 0.000 0.205 491 K C 1.425 178.035 176.600 0.016 0.000 1.049 491 K CA 0.838 57.138 56.287 0.023 0.000 0.936 491 K CB 0.004 32.516 32.500 0.019 0.000 0.722 491 K HN 0.379 nan 8.250 nan 0.000 0.446 492 N N 0.875 119.584 118.700 0.016 0.000 2.109 492 N HA -0.133 4.606 4.740 -0.001 0.000 0.188 492 N C 1.676 177.193 175.510 0.011 0.000 1.034 492 N CA 2.033 55.090 53.050 0.011 0.000 0.846 492 N CB -0.066 38.427 38.487 0.010 0.000 1.010 492 N HN 0.102 nan 8.380 nan 0.000 0.425 493 S N -1.893 113.815 115.700 0.014 0.000 2.501 493 S HA 0.238 4.707 4.470 -0.001 0.000 0.220 493 S C 1.607 176.214 174.600 0.013 0.000 0.997 493 S CA 0.607 58.815 58.200 0.013 0.000 0.919 493 S CB -0.298 62.910 63.200 0.014 0.000 0.778 493 S HN 0.588 nan 8.310 nan 0.000 0.523 494 G N 1.617 110.426 108.800 0.015 0.000 2.189 494 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.267 494 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.267 494 G C 0.026 174.936 174.900 0.016 0.000 0.975 494 G CA 0.383 45.492 45.100 0.015 0.000 0.644 494 G HN 0.553 nan 8.290 nan 0.000 0.537 495 K N 0.850 121.262 120.400 0.020 0.000 2.451 495 K HA 0.337 4.657 4.320 -0.001 0.000 0.280 495 K C 0.264 176.883 176.600 0.032 0.000 1.020 495 K CA 0.362 56.663 56.287 0.022 0.000 1.008 495 K CB 1.009 33.523 32.500 0.025 0.000 0.917 495 K HN 0.591 nan 8.250 nan 0.000 0.478 496 E N 2.249 122.463 120.200 0.024 0.000 2.367 496 E HA 0.211 4.561 4.350 -0.001 0.000 0.273 496 E C -1.597 175.005 176.600 0.003 0.000 0.903 496 E CA -0.666 55.749 56.400 0.025 0.000 0.764 496 E CB 1.995 31.700 29.700 0.008 0.000 1.252 496 E HN 0.371 nan 8.360 nan 0.000 0.446 497 Q N 2.084 121.880 119.800 -0.006 0.000 2.418 497 Q HA 0.454 4.793 4.340 -0.001 0.000 0.282 497 Q C -2.083 173.636 176.000 -0.468 0.000 1.044 497 Q CA -0.695 55.019 55.803 -0.149 0.000 0.813 497 Q CB 1.632 30.365 28.738 -0.008 0.000 1.428 497 Q HN 0.503 nan 8.270 nan 0.000 0.402 498 K N 2.224 122.199 120.400 -0.709 0.000 2.575 498 K HA 0.749 5.069 4.320 -0.001 0.000 0.279 498 K C -1.124 175.049 176.600 -0.711 0.000 0.969 498 K CA -0.871 54.947 56.287 -0.782 0.000 0.868 498 K CB 1.329 33.636 32.500 -0.320 0.000 1.457 498 K HN 0.686 nan 8.250 nan 0.000 0.426 499 I N -2.146 118.099 120.570 -0.541 0.000 3.074 499 I HA 0.555 4.725 4.170 -0.001 0.000 0.310 499 I C -1.196 174.819 176.117 -0.171 0.000 1.153 499 I CA -0.856 60.281 61.300 -0.272 0.000 0.993 499 I CB 2.664 40.571 38.000 -0.154 0.000 1.237 499 I HN 0.553 nan 8.210 nan 0.000 0.443 500 T N 4.353 118.821 114.554 -0.143 0.000 2.792 500 T HA 0.666 5.016 4.350 -0.001 0.000 0.280 500 T C -0.431 174.168 174.700 -0.169 0.000 0.990 500 T CA -0.226 61.760 62.100 -0.191 0.000 0.960 500 T CB 1.299 70.079 68.868 -0.147 0.000 0.939 500 T HN 0.396 nan 8.240 nan 0.000 0.439 501 I N 3.031 123.475 120.570 -0.210 0.000 2.410 501 I HA 0.347 4.517 4.170 -0.001 0.000 0.286 501 I C 0.220 176.252 176.117 -0.142 0.000 1.009 501 I CA -0.961 60.254 61.300 -0.142 0.000 1.111 501 I CB 1.669 39.598 38.000 -0.118 0.000 1.262 501 I HN 0.336 nan 8.210 nan 0.000 0.443 502 K N 3.582 123.924 120.400 -0.097 0.000 2.485 502 K HA 0.142 4.462 4.320 -0.001 0.000 0.277 502 K C 1.201 177.768 176.600 -0.055 0.000 0.990 502 K CA 0.132 56.374 56.287 -0.074 0.000 0.994 502 K CB 0.782 33.252 32.500 -0.049 0.000 0.906 502 K HN 0.777 nan 8.250 nan 0.000 0.488 503 A N 1.876 124.669 122.820 -0.045 0.000 2.024 503 A HA -0.166 4.154 4.320 -0.001 0.000 0.220 503 A C 1.874 179.449 177.584 -0.015 0.000 1.164 503 A CA 2.005 54.026 52.037 -0.026 0.000 0.643 503 A CB -0.515 18.476 19.000 -0.015 0.000 0.806 503 A HN 0.764 nan 8.150 nan 0.000 0.451 504 S N -0.714 114.977 115.700 -0.016 0.000 2.562 504 S HA 0.137 4.607 4.470 -0.001 0.000 0.221 504 S C 0.908 175.504 174.600 -0.008 0.000 0.975 504 S CA 0.337 58.532 58.200 -0.009 0.000 0.918 504 S CB -0.334 62.861 63.200 -0.009 0.000 0.772 504 S HN 0.315 nan 8.310 nan 0.000 0.531 505 S N 1.421 117.113 115.700 -0.013 0.000 2.580 505 S HA 0.545 5.014 4.470 -0.001 0.000 0.266 505 S C 1.181 175.781 174.600 -0.000 0.000 1.354 505 S CA 0.237 58.432 58.200 -0.009 0.000 1.008 505 S CB -0.064 63.126 63.200 -0.016 0.000 0.898 505 S HN 1.154 nan 8.310 nan 0.000 0.555 506 G N 0.382 109.184 108.800 0.004 0.000 2.553 506 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.242 506 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.242 506 G C -0.673 174.232 174.900 0.008 0.000 1.277 506 G CA -0.344 44.762 45.100 0.010 0.000 0.910 506 G HN 0.707 nan 8.290 nan 0.000 0.576 507 L N 1.780 123.009 121.223 0.011 0.000 2.350 507 L HA 0.405 4.745 4.340 -0.001 0.000 0.275 507 L C 1.033 177.907 176.870 0.007 0.000 1.099 507 L CA -0.564 54.281 54.840 0.008 0.000 0.808 507 L CB 1.069 43.133 42.059 0.009 0.000 1.149 507 L HN 0.923 nan 8.230 nan 0.000 0.442 508 N N 0.728 119.431 118.700 0.005 0.000 2.418 508 N HA 0.058 4.798 4.740 -0.001 0.000 0.283 508 N C 0.462 175.975 175.510 0.005 0.000 1.267 508 N CA -0.447 52.605 53.050 0.004 0.000 0.975 508 N CB 0.399 38.888 38.487 0.003 0.000 1.167 508 N HN 0.524 nan 8.380 nan 0.000 0.581 509 E N -1.242 118.961 120.200 0.004 0.000 2.077 509 E HA -0.224 4.126 4.350 -0.001 0.000 0.193 509 E C 0.637 177.239 176.600 0.004 0.000 0.989 509 E CA 1.432 57.835 56.400 0.005 0.000 0.800 509 E CB -0.156 29.547 29.700 0.004 0.000 0.746 509 E HN 0.723 nan 8.360 nan 0.000 0.452 510 D N 0.841 121.243 120.400 0.002 0.000 2.084 510 D HA -0.181 4.459 4.640 -0.001 0.000 0.194 510 D C 1.625 177.926 176.300 0.001 0.000 0.990 510 D CA 1.350 55.350 54.000 0.001 0.000 0.826 510 D CB 0.058 40.859 40.800 0.000 0.000 0.971 510 D HN 0.122 nan 8.370 nan 0.000 0.453 511 E N -0.447 119.754 120.200 0.001 0.000 2.160 511 E HA -0.144 4.206 4.350 -0.001 0.000 0.195 511 E C 2.338 178.939 176.600 0.002 0.000 0.991 511 E CA 0.597 56.998 56.400 0.001 0.000 0.810 511 E CB -0.040 29.661 29.700 0.001 0.000 0.742 511 E HN 0.443 nan 8.360 nan 0.000 0.466 512 I N 1.004 121.576 120.570 0.004 0.000 2.202 512 I HA -0.268 3.901 4.170 -0.001 0.000 0.242 512 I C 2.474 178.594 176.117 0.005 0.000 1.091 512 I CA 0.946 62.249 61.300 0.006 0.000 1.368 512 I CB -0.096 37.910 38.000 0.009 0.000 1.058 512 I HN 0.087 nan 8.210 nan 0.000 0.410 513 Q N 0.740 120.542 119.800 0.003 0.000 2.123 513 Q HA -0.152 4.187 4.340 -0.001 0.000 0.199 513 Q C 2.145 178.145 176.000 0.001 0.000 0.966 513 Q CA 1.160 56.965 55.803 0.003 0.000 0.845 513 Q CB -0.198 28.541 28.738 0.002 0.000 0.907 513 Q HN 0.527 nan 8.270 nan 0.000 0.439 514 K N 0.307 120.706 120.400 -0.000 0.000 2.057 514 K HA -0.117 4.202 4.320 -0.001 0.000 0.206 514 K C 2.095 178.692 176.600 -0.003 0.000 1.050 514 K CA 1.174 57.460 56.287 -0.002 0.000 0.935 514 K CB -0.171 32.327 32.500 -0.004 0.000 0.715 514 K HN 0.075 nan 8.250 nan 0.000 0.439 515 M N 1.211 120.809 119.600 -0.002 0.000 2.080 515 M HA -0.143 4.337 4.480 -0.001 0.000 0.260 515 M C 1.886 178.186 176.300 -0.001 0.000 1.068 515 M CA 1.595 56.893 55.300 -0.002 0.000 1.109 515 M CB -0.332 32.269 32.600 0.001 0.000 1.342 515 M HN -0.116 nan 8.290 nan 0.000 0.405 516 V N 0.311 120.226 119.914 0.001 0.000 2.407 516 V HA -0.257 3.862 4.120 -0.001 0.000 0.248 516 V C 2.481 178.575 176.094 0.000 0.000 1.055 516 V CA 2.092 64.393 62.300 0.002 0.000 1.049 516 V CB -0.753 31.072 31.823 0.004 0.000 0.662 516 V HN 0.494 nan 8.190 nan 0.000 0.455 517 R N -0.412 120.088 120.500 -0.001 0.000 2.115 517 R HA -0.096 4.243 4.340 -0.001 0.000 0.226 517 R C 1.935 178.232 176.300 -0.004 0.000 1.100 517 R CA 1.310 57.409 56.100 -0.002 0.000 0.980 517 R CB -0.217 30.082 30.300 -0.002 0.000 0.875 517 R HN 0.503 nan 8.270 nan 0.000 0.445 518 D N 0.284 120.680 120.400 -0.006 0.000 2.194 518 D HA -0.013 4.627 4.640 -0.001 0.000 0.204 518 D C 1.689 177.983 176.300 -0.011 0.000 0.964 518 D CA 1.021 55.015 54.000 -0.010 0.000 0.846 518 D CB -0.005 40.786 40.800 -0.015 0.000 0.962 518 D HN 0.180 nan 8.370 nan 0.000 0.490 519 A N 0.904 123.720 122.820 -0.007 0.000 1.898 519 A HA -0.164 4.156 4.320 -0.001 0.000 0.216 519 A C 2.085 179.669 177.584 -0.001 0.000 1.181 519 A CA 1.299 53.333 52.037 -0.005 0.000 0.620 519 A CB -0.419 18.580 19.000 -0.001 0.000 0.819 519 A HN 0.130 nan 8.150 nan 0.000 0.442 520 E N -0.288 119.912 120.200 -0.000 0.000 2.047 520 E HA -0.071 4.278 4.350 -0.001 0.000 0.191 520 E C 2.217 178.817 176.600 0.001 0.000 0.987 520 E CA 1.037 57.438 56.400 0.002 0.000 0.799 520 E CB -0.267 29.434 29.700 0.002 0.000 0.752 520 E HN 0.585 nan 8.360 nan 0.000 0.449 521 A N 0.917 123.736 122.820 -0.002 0.000 2.121 521 A HA -0.101 4.218 4.320 -0.001 0.000 0.218 521 A C 1.416 178.999 177.584 -0.003 0.000 1.154 521 A CA 1.007 53.043 52.037 -0.002 0.000 0.679 521 A CB -0.040 18.957 19.000 -0.005 0.000 0.795 521 A HN 0.138 nan 8.150 nan 0.000 0.458 522 N N -0.800 117.898 118.700 -0.004 0.000 2.282 522 N HA 0.291 5.031 4.740 -0.001 0.000 0.240 522 N C 1.257 176.769 175.510 0.004 0.000 1.182 522 N CA 0.693 53.740 53.050 -0.004 0.000 0.874 522 N CB 0.643 39.120 38.487 -0.016 0.000 1.126 522 N HN 0.396 nan 8.380 nan 0.000 0.516 523 A N 1.295 124.120 122.820 0.007 0.000 1.902 523 A HA -0.195 4.125 4.320 -0.001 0.000 0.217 523 A C 2.114 179.711 177.584 0.021 0.000 1.181 523 A CA 1.440 53.485 52.037 0.014 0.000 0.623 523 A CB -0.296 18.711 19.000 0.011 0.000 0.818 523 A HN 0.404 nan 8.150 nan 0.000 0.443 524 E N -0.166 120.045 120.200 0.019 0.000 2.047 524 E HA -0.093 4.256 4.350 -0.001 0.000 0.191 524 E C 2.101 178.721 176.600 0.034 0.000 0.987 524 E CA 1.079 57.493 56.400 0.023 0.000 0.799 524 E CB -0.294 29.416 29.700 0.017 0.000 0.752 524 E HN 0.499 nan 8.360 nan 0.000 0.449 525 A N 0.917 123.755 122.820 0.031 0.000 1.972 525 A HA -0.186 4.133 4.320 -0.001 0.000 0.219 525 A C 1.765 179.395 177.584 0.076 0.000 1.169 525 A CA 1.791 53.855 52.037 0.044 0.000 0.635 525 A CB -0.447 18.567 19.000 0.022 0.000 0.810 525 A HN 0.281 nan 8.150 nan 0.000 0.446 526 D N -0.884 119.552 120.400 0.060 0.000 2.183 526 D HA -0.112 4.527 4.640 -0.001 0.000 0.203 526 D C 2.096 178.482 176.300 0.143 0.000 0.969 526 D CA 1.060 55.114 54.000 0.091 0.000 0.842 526 D CB -0.252 40.576 40.800 0.046 0.000 0.957 526 D HN 0.541 nan 8.370 nan 0.000 0.484 527 R N 1.120 121.673 120.500 0.089 0.000 2.075 527 R HA -0.074 4.266 4.340 -0.001 0.000 0.232 527 R C 1.711 178.053 176.300 0.071 0.000 1.126 527 R CA 1.053 57.196 56.100 0.070 0.000 0.963 527 R CB 0.078 30.403 30.300 0.042 0.000 0.858 527 R HN 0.051 nan 8.270 nan 0.000 0.435 528 K N -0.203 120.245 120.400 0.079 0.000 2.097 528 K HA -0.161 4.159 4.320 -0.001 0.000 0.205 528 K C 1.939 178.589 176.600 0.083 0.000 1.050 528 K CA 1.494 57.821 56.287 0.066 0.000 0.938 528 K CB -0.289 32.249 32.500 0.064 0.000 0.718 528 K HN 0.158 nan 8.250 nan 0.000 0.442 529 F N 2.472 122.421 119.950 -0.003 0.000 2.113 529 F HA -0.177 4.350 4.527 -0.000 0.000 0.297 529 F C 2.316 178.114 175.800 -0.003 0.000 1.103 529 F CA 1.546 59.544 58.000 -0.004 0.000 1.248 529 F CB -0.190 38.807 39.000 -0.005 0.000 0.999 529 F HN 0.038 nan 8.300 nan 0.000 0.475 530 E N 0.172 120.379 120.200 0.012 0.000 2.058 530 E HA -0.276 4.074 4.350 -0.001 0.000 0.194 530 E C 2.088 178.601 176.600 -0.145 0.000 0.997 530 E CA 1.961 58.312 56.400 -0.083 0.000 0.801 530 E CB -0.222 29.504 29.700 0.044 0.000 0.746 530 E HN 0.628 nan 8.360 nan 0.000 0.450 531 E N 0.140 120.292 120.200 -0.081 0.000 2.106 531 E HA -0.196 4.154 4.350 -0.001 0.000 0.192 531 E C 2.176 178.709 176.600 -0.112 0.000 0.984 531 E CA 0.830 57.187 56.400 -0.071 0.000 0.806 531 E CB -0.132 29.549 29.700 -0.032 0.000 0.750 531 E HN 0.212 nan 8.360 nan 0.000 0.458 532 L N 0.834 121.967 121.223 -0.149 0.000 2.042 532 L HA -0.173 4.167 4.340 -0.001 0.000 0.210 532 L C 2.163 178.897 176.870 -0.226 0.000 1.076 532 L CA 1.535 56.275 54.840 -0.167 0.000 0.749 532 L CB -0.388 41.575 42.059 -0.161 0.000 0.893 532 L HN -0.052 nan 8.230 nan 0.000 0.432 533 V N -0.295 119.397 119.914 -0.368 0.000 2.453 533 V HA -0.283 3.837 4.120 -0.001 0.000 0.247 533 V C 2.591 178.570 176.094 -0.192 0.000 1.048 533 V CA 1.831 63.922 62.300 -0.348 0.000 1.049 533 V CB -0.666 30.846 31.823 -0.518 0.000 0.672 533 V HN 0.681 nan 8.190 nan 0.000 0.457 534 Q N -0.193 119.517 119.800 -0.151 0.000 2.096 534 Q HA -0.226 4.113 4.340 -0.001 0.000 0.204 534 Q C 2.184 178.140 176.000 -0.073 0.000 0.982 534 Q CA 2.344 58.096 55.803 -0.085 0.000 0.850 534 Q CB -0.158 28.544 28.738 -0.059 0.000 0.901 534 Q HN 0.620 nan 8.270 nan 0.000 0.422 535 T N 0.372 114.877 114.554 -0.082 0.000 2.812 535 T HA -0.039 4.310 4.350 -0.001 0.000 0.264 535 T C 1.720 176.376 174.700 -0.074 0.000 1.042 535 T CA 1.064 63.126 62.100 -0.063 0.000 1.140 535 T CB -0.104 68.731 68.868 -0.055 0.000 0.870 535 T HN 0.313 nan 8.240 nan 0.000 0.445 536 R N 1.148 121.589 120.500 -0.098 0.000 2.105 536 R HA -0.052 4.288 4.340 -0.001 0.000 0.239 536 R C 2.274 178.496 176.300 -0.131 0.000 1.135 536 R CA 1.282 57.322 56.100 -0.100 0.000 0.967 536 R CB -0.206 30.028 30.300 -0.109 0.000 0.861 536 R HN 0.306 nan 8.270 nan 0.000 0.442 537 N N 0.633 119.240 118.700 -0.154 0.000 2.171 537 N HA -0.125 4.615 4.740 -0.001 0.000 0.184 537 N C 1.712 177.042 175.510 -0.300 0.000 1.021 537 N CA 1.101 53.992 53.050 -0.264 0.000 0.854 537 N CB -0.126 38.260 38.487 -0.168 0.000 0.994 537 N HN 0.327 nan 8.380 nan 0.000 0.426 538 Q N -0.133 119.608 119.800 -0.098 0.000 2.084 538 Q HA -0.039 4.300 4.340 -0.001 0.000 0.202 538 Q C 2.072 178.069 176.000 -0.006 0.000 0.978 538 Q CA 1.475 57.279 55.803 0.002 0.000 0.844 538 Q CB -0.322 28.424 28.738 0.013 0.000 0.898 538 Q HN 0.406 nan 8.270 nan 0.000 0.426 539 G N 0.967 109.742 108.800 -0.041 0.000 2.408 539 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.217 539 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.217 539 G C 1.104 175.993 174.900 -0.018 0.000 1.150 539 G CA 0.870 45.956 45.100 -0.023 0.000 0.776 539 G HN 0.353 nan 8.290 nan 0.000 0.542 540 D N 0.637 120.994 120.400 -0.071 0.000 2.104 540 D HA -0.154 4.486 4.640 -0.001 0.000 0.194 540 D C 1.937 178.325 176.300 0.148 0.000 0.994 540 D CA 1.003 54.985 54.000 -0.029 0.000 0.830 540 D CB -0.269 40.433 40.800 -0.163 0.000 0.959 540 D HN 0.558 nan 8.370 nan 0.000 0.452 541 H N -0.674 118.474 119.070 0.130 0.000 2.457 541 H HA -0.053 4.503 4.556 -0.000 0.000 0.294 541 H C 1.937 177.331 175.328 0.109 0.000 1.064 541 H CA 0.288 56.410 56.048 0.123 0.000 1.330 541 H CB 0.277 30.064 29.762 0.043 0.000 1.395 541 H HN 0.114 nan 8.280 nan 0.000 0.541 542 L N 0.635 121.961 121.223 0.172 0.000 2.109 542 L HA -0.094 4.245 4.340 -0.001 0.000 0.207 542 L C 1.860 178.772 176.870 0.071 0.000 1.086 542 L CA 1.213 56.111 54.840 0.097 0.000 0.760 542 L CB -0.506 41.585 42.059 0.053 0.000 0.910 542 L HN 0.260 nan 8.230 nan 0.000 0.437 543 L N -1.190 120.063 121.223 0.049 0.000 1.970 543 L HA -0.285 4.054 4.340 -0.001 0.000 0.212 543 L C 2.544 179.392 176.870 -0.038 0.000 1.071 543 L CA 1.703 56.521 54.840 -0.036 0.000 0.751 543 L CB -0.698 41.281 42.059 -0.134 0.000 0.889 543 L HN 0.348 nan 8.230 nan 0.000 0.432 544 H N -1.189 117.909 119.070 0.045 0.000 2.290 544 H HA -0.162 4.394 4.556 -0.001 0.000 0.298 544 H C 2.563 177.912 175.328 0.035 0.000 1.087 544 H CA 1.830 57.906 56.048 0.046 0.000 1.291 544 H CB -0.195 29.612 29.762 0.074 0.000 1.369 544 H HN 0.192 nan 8.280 nan 0.000 0.492 545 S N -0.366 115.440 115.700 0.177 0.000 2.359 545 S HA -0.216 4.254 4.470 -0.001 0.000 0.223 545 S C 2.238 176.873 174.600 0.058 0.000 1.039 545 S CA 1.897 60.154 58.200 0.095 0.000 1.042 545 S CB -0.470 62.776 63.200 0.076 0.000 0.915 545 S HN 0.513 nan 8.310 nan 0.000 0.439 546 T N 1.527 116.109 114.554 0.046 0.000 2.788 546 T HA -0.056 4.294 4.350 -0.001 0.000 0.268 546 T C 1.875 176.584 174.700 0.016 0.000 1.044 546 T CA 1.073 63.187 62.100 0.023 0.000 1.139 546 T CB -0.162 68.714 68.868 0.012 0.000 0.867 546 T HN 0.297 nan 8.240 nan 0.000 0.454 547 R N 0.740 121.248 120.500 0.013 0.000 2.115 547 R HA 0.001 4.340 4.340 -0.001 0.000 0.226 547 R C 2.865 179.175 176.300 0.017 0.000 1.100 547 R CA 1.438 57.539 56.100 0.002 0.000 0.980 547 R CB -0.148 30.139 30.300 -0.022 0.000 0.875 547 R HN 0.375 nan 8.270 nan 0.000 0.445 548 K N 0.567 120.987 120.400 0.033 0.000 2.305 548 K HA -0.036 4.284 4.320 -0.001 0.000 0.199 548 K C 1.692 178.306 176.600 0.023 0.000 1.047 548 K CA 0.784 57.092 56.287 0.034 0.000 0.976 548 K CB -0.123 32.405 32.500 0.047 0.000 0.765 548 K HN 0.306 nan 8.250 nan 0.000 0.474 549 Q N -0.499 119.313 119.800 0.020 0.000 2.302 549 Q HA 0.084 4.423 4.340 -0.001 0.000 0.202 549 Q C 2.004 178.010 176.000 0.010 0.000 0.936 549 Q CA 0.741 56.553 55.803 0.015 0.000 0.886 549 Q CB 0.351 29.097 28.738 0.015 0.000 0.986 549 Q HN 0.334 nan 8.270 nan 0.000 0.487 550 V N 1.126 121.045 119.914 0.009 0.000 2.667 550 V HA -0.174 3.945 4.120 -0.001 0.000 0.252 550 V C 2.288 178.386 176.094 0.006 0.000 1.065 550 V CA 2.213 64.516 62.300 0.005 0.000 1.083 550 V CB -0.362 31.462 31.823 0.002 0.000 0.692 550 V HN 0.494 nan 8.190 nan 0.000 0.468 551 E N -0.163 120.042 120.200 0.008 0.000 2.318 551 E HA -0.055 4.295 4.350 -0.001 0.000 0.193 551 E C 1.908 178.512 176.600 0.008 0.000 0.998 551 E CA 1.104 57.509 56.400 0.008 0.000 0.859 551 E CB -0.488 29.218 29.700 0.010 0.000 0.812 551 E HN 0.795 nan 8.360 nan 0.000 0.492 552 E N -0.326 119.879 120.200 0.009 0.000 2.385 552 E HA 0.544 4.894 4.350 -0.001 0.000 0.194 552 E C 1.999 178.602 176.600 0.006 0.000 1.013 552 E CA 1.034 57.438 56.400 0.008 0.000 0.866 552 E CB -0.048 29.658 29.700 0.009 0.000 0.832 552 E HN 0.748 nan 8.360 nan 0.000 0.500 553 A N -0.940 121.883 122.820 0.006 0.000 2.167 553 A HA 0.524 4.844 4.320 -0.001 0.000 0.208 553 A C 2.496 180.082 177.584 0.004 0.000 1.198 553 A CA 1.350 53.389 52.037 0.004 0.000 0.863 553 A CB -0.279 18.723 19.000 0.004 0.000 0.904 553 A HN 1.206 nan 8.150 nan 0.000 0.484 554 G N 0.653 109.455 108.800 0.004 0.000 3.344 554 G HA2 -0.534 3.426 3.960 -0.001 0.000 0.370 554 G HA3 -0.534 3.426 3.960 -0.001 0.000 0.370 554 G C 1.027 175.928 174.900 0.002 0.000 1.646 554 G CA 1.820 46.922 45.100 0.003 0.000 1.686 554 G HN 0.468 nan 8.290 nan 0.000 0.823 555 D N 0.440 120.841 120.400 0.002 0.000 2.305 555 D HA 0.161 4.800 4.640 -0.001 0.000 0.206 555 D C 2.377 178.678 176.300 0.002 0.000 0.974 555 D CA 0.996 54.996 54.000 0.002 0.000 0.871 555 D CB 0.017 40.818 40.800 0.002 0.000 0.947 555 D HN 0.548 nan 8.370 nan 0.000 0.516 556 K N -0.386 120.015 120.400 0.002 0.000 2.444 556 K HA 0.124 4.444 4.320 -0.001 0.000 0.193 556 K C -0.142 176.459 176.600 0.002 0.000 1.024 556 K CA -0.196 56.092 56.287 0.002 0.000 1.077 556 K CB 0.833 33.334 32.500 0.002 0.000 0.833 556 K HN 0.037 nan 8.250 nan 0.000 0.517 557 L N 2.239 123.463 121.223 0.001 0.000 2.280 557 L HA 0.360 4.700 4.340 -0.001 0.000 0.287 557 L C -2.708 174.163 176.870 0.001 0.000 1.023 557 L CA -2.552 52.288 54.840 0.001 0.000 0.819 557 L CB 0.802 42.862 42.059 0.001 0.000 1.212 557 L HN -0.171 nan 8.230 nan 0.000 0.420 558 P HA 0.091 nan 4.420 nan 0.000 0.265 558 P C 0.233 177.533 177.300 -0.000 0.000 1.193 558 P CA 0.173 63.273 63.100 0.000 0.000 0.765 558 P CB 0.819 32.519 31.700 0.000 0.000 0.823 559 A N 3.298 126.118 122.820 -0.000 0.000 1.978 559 A HA -0.220 4.100 4.320 -0.001 0.000 0.220 559 A C 1.679 179.263 177.584 -0.001 0.000 1.170 559 A CA 1.826 53.862 52.037 -0.001 0.000 0.636 559 A CB -0.875 18.125 19.000 -0.001 0.000 0.810 559 A HN 0.477 nan 8.150 nan 0.000 0.448 560 D N -0.336 120.064 120.400 -0.001 0.000 2.277 560 D HA -0.054 4.585 4.640 -0.001 0.000 0.208 560 D C 1.169 177.469 176.300 -0.001 0.000 0.962 560 D CA 0.774 54.773 54.000 -0.001 0.000 0.865 560 D CB -0.173 40.627 40.800 -0.001 0.000 0.939 560 D HN 0.386 nan 8.370 nan 0.000 0.510 561 D N 0.447 120.846 120.400 -0.001 0.000 2.106 561 D HA -0.088 4.551 4.640 -0.001 0.000 0.203 561 D C 2.313 178.613 176.300 -0.001 0.000 0.977 561 D CA 1.626 55.626 54.000 -0.001 0.000 0.844 561 D CB -0.083 40.717 40.800 -0.000 0.000 1.002 561 D HN 0.212 nan 8.370 nan 0.000 0.461 562 K N 0.698 121.097 120.400 -0.001 0.000 2.160 562 K HA -0.164 4.155 4.320 -0.001 0.000 0.206 562 K C 2.206 178.804 176.600 -0.003 0.000 1.047 562 K CA 1.964 58.250 56.287 -0.002 0.000 0.930 562 K CB -1.462 31.037 32.500 -0.001 0.000 0.720 562 K HN 0.169 nan 8.250 nan 0.000 0.450 563 T N -0.145 114.408 114.554 -0.003 0.000 2.809 563 T HA 0.158 4.508 4.350 -0.001 0.000 0.260 563 T C 2.429 177.126 174.700 -0.004 0.000 1.039 563 T CA 1.167 63.265 62.100 -0.003 0.000 1.141 563 T CB -0.427 68.439 68.868 -0.003 0.000 0.869 563 T HN 0.648 nan 8.240 nan 0.000 0.437 564 A N 1.183 124.001 122.820 -0.003 0.000 1.908 564 A HA -0.067 4.253 4.320 -0.001 0.000 0.218 564 A C 2.246 179.827 177.584 -0.004 0.000 1.181 564 A CA 1.381 53.416 52.037 -0.003 0.000 0.627 564 A CB -0.809 18.190 19.000 -0.002 0.000 0.818 564 A HN 0.542 nan 8.150 nan 0.000 0.445 565 I N -0.803 119.765 120.570 -0.004 0.000 2.286 565 I HA -0.145 4.025 4.170 -0.001 0.000 0.245 565 I C 2.300 178.412 176.117 -0.008 0.000 1.104 565 I CA 0.941 62.238 61.300 -0.005 0.000 1.397 565 I CB -0.322 37.676 38.000 -0.003 0.000 1.072 565 I HN 0.242 nan 8.210 nan 0.000 0.417 566 E N 0.248 120.444 120.200 -0.008 0.000 2.204 566 E HA -0.188 4.162 4.350 -0.001 0.000 0.195 566 E C 2.256 178.849 176.600 -0.011 0.000 0.990 566 E CA 1.195 57.588 56.400 -0.010 0.000 0.821 566 E CB -0.211 29.484 29.700 -0.009 0.000 0.750 566 E HN 0.311 nan 8.360 nan 0.000 0.477 567 S N -0.147 115.547 115.700 -0.009 0.000 2.425 567 S HA 0.058 4.528 4.470 -0.001 0.000 0.225 567 S C 1.923 176.517 174.600 -0.010 0.000 1.024 567 S CA 0.813 59.008 58.200 -0.009 0.000 0.951 567 S CB 0.122 63.318 63.200 -0.007 0.000 0.796 567 S HN 0.245 nan 8.310 nan 0.000 0.498 568 A N 1.104 123.919 122.820 -0.009 0.000 2.016 568 A HA 0.286 4.606 4.320 -0.001 0.000 0.217 568 A C 2.068 179.644 177.584 -0.013 0.000 1.162 568 A CA 0.569 52.601 52.037 -0.009 0.000 0.662 568 A CB -0.496 18.500 19.000 -0.007 0.000 0.812 568 A HN 0.551 nan 8.150 nan 0.000 0.450 569 L N -0.852 120.362 121.223 -0.016 0.000 2.056 569 L HA -0.124 4.215 4.340 -0.001 0.000 0.207 569 L C 2.727 179.581 176.870 -0.026 0.000 1.078 569 L CA 1.680 56.506 54.840 -0.023 0.000 0.749 569 L CB -0.634 41.408 42.059 -0.028 0.000 0.901 569 L HN 0.319 nan 8.230 nan 0.000 0.433 570 T N -0.246 114.295 114.554 -0.021 0.000 2.737 570 T HA -0.114 4.235 4.350 -0.001 0.000 0.265 570 T C 1.990 176.679 174.700 -0.018 0.000 1.038 570 T CA 1.232 63.319 62.100 -0.020 0.000 1.144 570 T CB -0.174 68.684 68.868 -0.016 0.000 0.866 570 T HN 0.417 nan 8.240 nan 0.000 0.434 571 A N 1.267 124.079 122.820 -0.015 0.000 1.933 571 A HA -0.023 4.296 4.320 -0.001 0.000 0.218 571 A C 2.223 179.798 177.584 -0.015 0.000 1.175 571 A CA 1.278 53.308 52.037 -0.013 0.000 0.628 571 A CB -0.708 18.286 19.000 -0.010 0.000 0.814 571 A HN 0.409 nan 8.150 nan 0.000 0.444 572 L N 0.203 121.415 121.223 -0.017 0.000 2.072 572 L HA -0.083 4.256 4.340 -0.001 0.000 0.205 572 L C 2.263 179.118 176.870 -0.024 0.000 1.079 572 L CA 2.646 57.475 54.840 -0.019 0.000 0.752 572 L CB -0.776 41.271 42.059 -0.019 0.000 0.906 572 L HN 0.611 nan 8.230 nan 0.000 0.436 573 E N -1.180 119.004 120.200 -0.028 0.000 2.130 573 E HA -0.249 4.100 4.350 -0.001 0.000 0.196 573 E C 1.755 178.341 176.600 -0.023 0.000 0.998 573 E CA 1.917 58.298 56.400 -0.032 0.000 0.806 573 E CB -0.099 29.579 29.700 -0.037 0.000 0.738 573 E HN 0.569 nan 8.360 nan 0.000 0.459 574 T N 0.268 114.811 114.554 -0.018 0.000 2.812 574 T HA -0.015 4.335 4.350 -0.001 0.000 0.264 574 T C 1.817 176.509 174.700 -0.012 0.000 1.042 574 T CA 1.171 63.263 62.100 -0.014 0.000 1.140 574 T CB -0.222 68.639 68.868 -0.011 0.000 0.870 574 T HN 0.364 nan 8.240 nan 0.000 0.445 575 A N 1.128 123.940 122.820 -0.014 0.000 1.972 575 A HA 0.056 4.375 4.320 -0.001 0.000 0.219 575 A C 2.196 179.771 177.584 -0.016 0.000 1.169 575 A CA 1.056 53.085 52.037 -0.013 0.000 0.635 575 A CB -0.798 18.194 19.000 -0.013 0.000 0.810 575 A HN 0.480 nan 8.150 nan 0.000 0.446 576 L N -0.949 120.262 121.223 -0.020 0.000 2.275 576 L HA -0.145 4.194 4.340 -0.001 0.000 0.215 576 L C 2.215 179.073 176.870 -0.019 0.000 1.119 576 L CA 1.228 56.053 54.840 -0.026 0.000 0.790 576 L CB -0.221 41.819 42.059 -0.031 0.000 0.919 576 L HN 0.350 nan 8.230 nan 0.000 0.443 577 K N -0.241 120.151 120.400 -0.012 0.000 2.365 577 K HA 0.069 4.389 4.320 -0.001 0.000 0.197 577 K C 1.179 177.780 176.600 0.001 0.000 1.042 577 K CA 0.270 56.554 56.287 -0.005 0.000 0.987 577 K CB 0.039 32.537 32.500 -0.003 0.000 0.779 577 K HN 0.287 nan 8.250 nan 0.000 0.484 578 G N 0.837 109.635 108.800 -0.002 0.000 2.557 578 G HA2 0.066 4.025 3.960 -0.001 0.000 0.292 578 G HA3 0.066 4.025 3.960 -0.001 0.000 0.292 578 G C -0.241 174.661 174.900 0.004 0.000 1.237 578 G CA -0.418 44.684 45.100 0.002 0.000 0.978 578 G HN 0.123 nan 8.290 nan 0.000 0.498 579 E N -0.934 119.272 120.200 0.010 0.000 2.624 579 E HA 0.070 4.419 4.350 -0.001 0.000 0.210 579 E C -0.779 175.827 176.600 0.010 0.000 0.997 579 E CA -0.224 56.187 56.400 0.018 0.000 0.999 579 E CB 0.788 30.512 29.700 0.039 0.000 1.040 579 E HN 0.332 nan 8.360 nan 0.000 0.469 580 D N 1.566 121.966 120.400 0.001 0.000 2.412 580 D HA 0.052 4.692 4.640 -0.001 0.000 0.224 580 D C 0.752 177.046 176.300 -0.010 0.000 1.093 580 D CA -0.094 53.905 54.000 -0.002 0.000 0.850 580 D CB 1.124 41.923 40.800 -0.001 0.000 1.046 580 D HN -0.088 nan 8.370 nan 0.000 0.507 581 K N 3.075 123.467 120.400 -0.013 0.000 2.026 581 K HA -0.148 4.171 4.320 -0.001 0.000 0.208 581 K C 1.634 178.224 176.600 -0.016 0.000 1.048 581 K CA 1.291 57.565 56.287 -0.021 0.000 0.929 581 K CB 0.024 32.510 32.500 -0.023 0.000 0.713 581 K HN 0.382 nan 8.250 nan 0.000 0.439 582 A N 1.020 123.833 122.820 -0.011 0.000 1.978 582 A HA -0.105 4.214 4.320 -0.001 0.000 0.220 582 A C 2.294 179.873 177.584 -0.008 0.000 1.170 582 A CA 1.855 53.888 52.037 -0.008 0.000 0.636 582 A CB -0.728 18.269 19.000 -0.005 0.000 0.810 582 A HN 0.520 nan 8.150 nan 0.000 0.448 583 A N -0.335 122.480 122.820 -0.008 0.000 1.930 583 A HA -0.017 4.302 4.320 -0.001 0.000 0.217 583 A C 2.073 179.651 177.584 -0.011 0.000 1.175 583 A CA 1.451 53.483 52.037 -0.008 0.000 0.627 583 A CB -0.492 18.504 19.000 -0.007 0.000 0.815 583 A HN 0.487 nan 8.150 nan 0.000 0.443 584 I N -0.568 119.993 120.570 -0.014 0.000 2.286 584 I HA -0.199 3.971 4.170 -0.001 0.000 0.245 584 I C 2.410 178.519 176.117 -0.015 0.000 1.104 584 I CA 1.307 62.597 61.300 -0.017 0.000 1.397 584 I CB -0.276 37.709 38.000 -0.025 0.000 1.072 584 I HN 0.374 nan 8.210 nan 0.000 0.417 585 E N 0.815 121.006 120.200 -0.014 0.000 2.150 585 E HA -0.187 4.163 4.350 -0.001 0.000 0.193 585 E C 2.313 178.909 176.600 -0.007 0.000 0.985 585 E CA 1.156 57.550 56.400 -0.010 0.000 0.814 585 E CB -0.161 29.533 29.700 -0.010 0.000 0.752 585 E HN 0.511 nan 8.360 nan 0.000 0.466 586 A N 1.439 124.254 122.820 -0.007 0.000 1.930 586 A HA -0.156 4.164 4.320 -0.001 0.000 0.217 586 A C 1.910 179.491 177.584 -0.006 0.000 1.175 586 A CA 1.108 53.142 52.037 -0.006 0.000 0.627 586 A CB -0.071 18.926 19.000 -0.005 0.000 0.815 586 A HN -0.050 nan 8.150 nan 0.000 0.443 587 K N -0.401 119.994 120.400 -0.007 0.000 2.155 587 K HA 0.083 4.403 4.320 -0.001 0.000 0.203 587 K C 1.845 178.441 176.600 -0.006 0.000 1.052 587 K CA 1.098 57.381 56.287 -0.008 0.000 0.948 587 K CB -0.526 31.968 32.500 -0.010 0.000 0.728 587 K HN 0.599 nan 8.250 nan 0.000 0.448 588 M N 0.514 120.110 119.600 -0.006 0.000 2.159 588 M HA -0.197 4.283 4.480 -0.001 0.000 0.263 588 M C 2.247 178.546 176.300 -0.001 0.000 1.063 588 M CA 1.557 56.855 55.300 -0.003 0.000 1.110 588 M CB -0.190 32.409 32.600 -0.002 0.000 1.374 588 M HN -0.004 nan 8.290 nan 0.000 0.411 589 Q N 0.933 120.732 119.800 -0.002 0.000 2.137 589 Q HA -0.111 4.229 4.340 -0.001 0.000 0.198 589 Q C 1.489 177.488 176.000 -0.001 0.000 0.960 589 Q CA 1.633 57.435 55.803 -0.001 0.000 0.847 589 Q CB -0.031 28.706 28.738 -0.002 0.000 0.915 589 Q HN 0.508 nan 8.270 nan 0.000 0.448 590 E N -0.448 119.750 120.200 -0.002 0.000 2.150 590 E HA -0.134 4.216 4.350 -0.001 0.000 0.193 590 E C 1.698 178.297 176.600 -0.002 0.000 0.985 590 E CA 0.900 57.298 56.400 -0.003 0.000 0.814 590 E CB -0.065 29.633 29.700 -0.004 0.000 0.752 590 E HN 0.297 nan 8.360 nan 0.000 0.466 591 L N 0.667 121.889 121.223 -0.002 0.000 2.095 591 L HA 0.047 4.386 4.340 -0.001 0.000 0.204 591 L C 2.162 179.032 176.870 0.000 0.000 1.080 591 L CA 1.718 56.557 54.840 -0.002 0.000 0.759 591 L CB -0.551 41.507 42.059 -0.002 0.000 0.914 591 L HN -0.006 nan 8.230 nan 0.000 0.439 592 A N -0.914 121.907 122.820 0.002 0.000 1.940 592 A HA -0.265 4.055 4.320 -0.001 0.000 0.219 592 A C 2.222 179.807 177.584 0.002 0.000 1.176 592 A CA 1.887 53.926 52.037 0.003 0.000 0.631 592 A CB -0.620 18.382 19.000 0.003 0.000 0.814 592 A HN 0.669 nan 8.150 nan 0.000 0.446 593 Q N -0.695 119.105 119.800 0.001 0.000 2.226 593 Q HA -0.085 4.255 4.340 -0.001 0.000 0.204 593 Q C 1.563 177.563 176.000 0.000 0.000 0.975 593 Q CA 1.691 57.494 55.803 0.000 0.000 0.866 593 Q CB -0.176 28.562 28.738 -0.001 0.000 0.915 593 Q HN 0.758 nan 8.270 nan 0.000 0.440 594 V N -4.024 115.890 119.914 -0.000 0.000 3.214 594 V HA 0.286 4.406 4.120 -0.001 0.000 0.330 594 V C 0.712 176.807 176.094 0.000 0.000 1.403 594 V CA -0.014 62.286 62.300 -0.000 0.000 1.143 594 V CB 1.057 32.879 31.823 -0.001 0.000 1.098 594 V HN -0.020 nan 8.190 nan 0.000 0.463 595 S N -0.283 115.418 115.700 0.001 0.000 2.629 595 S HA 0.225 4.694 4.470 -0.001 0.000 0.236 595 S C 1.918 176.519 174.600 0.003 0.000 1.010 595 S CA 0.697 58.898 58.200 0.002 0.000 0.981 595 S CB 0.998 64.200 63.200 0.004 0.000 0.919 595 S HN 0.842 nan 8.310 nan 0.000 0.514 596 Q N 1.786 121.587 119.800 0.002 0.000 2.096 596 Q HA -0.144 4.196 4.340 -0.001 0.000 0.204 596 Q C 2.212 178.213 176.000 0.002 0.000 0.982 596 Q CA 2.134 57.938 55.803 0.002 0.000 0.850 596 Q CB -1.446 27.293 28.738 0.001 0.000 0.901 596 Q HN 0.697 nan 8.270 nan 0.000 0.422 597 K N 0.219 120.620 120.400 0.002 0.000 2.103 597 K HA 0.264 4.584 4.320 -0.001 0.000 0.204 597 K C 2.181 178.782 176.600 0.002 0.000 1.052 597 K CA 1.385 57.673 56.287 0.002 0.000 0.945 597 K CB -0.721 31.780 32.500 0.001 0.000 0.722 597 K HN 0.643 nan 8.250 nan 0.000 0.443 598 L N 0.000 121.225 121.223 0.003 0.000 2.275 598 L HA 0.085 4.424 4.340 -0.001 0.000 0.215 598 L C 2.833 179.706 176.870 0.004 0.000 1.119 598 L CA 2.431 57.273 54.840 0.003 0.000 0.790 598 L CB -0.262 41.799 42.059 0.004 0.000 0.919 598 L HN 0.454 nan 8.230 nan 0.000 0.443 599 M N -1.156 118.446 119.600 0.004 0.000 2.334 599 M HA 0.126 4.605 4.480 -0.001 0.000 0.266 599 M C 2.351 178.653 176.300 0.003 0.000 1.082 599 M CA 1.976 57.279 55.300 0.004 0.000 1.141 599 M CB -2.086 30.517 32.600 0.004 0.000 1.380 599 M HN 0.516 nan 8.290 nan 0.000 0.440 600 E N 0.946 121.148 120.200 0.003 0.000 2.031 600 E HA 0.085 4.435 4.350 -0.001 0.000 0.193 600 E C 1.375 177.977 176.600 0.002 0.000 0.994 600 E CA 1.247 57.648 56.400 0.002 0.000 0.800 600 E CB -0.956 28.745 29.700 0.002 0.000 0.752 600 E HN 0.863 nan 8.360 nan 0.000 0.447 601 I N 0.000 120.571 120.570 0.002 0.000 2.984 601 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 601 I CA 0.000 61.302 61.300 0.003 0.000 1.566 601 I CB 0.000 38.002 38.000 0.003 0.000 1.214 601 I HN 0.000 nan 8.210 nan 0.000 0.494