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 3dpp_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 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 0.000 176.097 176.094 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 3.051 124.276 121.223 0.004 0.000 2.607 390 L HA 0.595 4.934 4.340 -0.001 0.000 0.228 390 L C 0.279 177.152 176.870 0.005 0.000 1.123 390 L CA 0.563 55.406 54.840 0.004 0.000 0.890 390 L CB 0.435 42.496 42.059 0.004 0.000 1.103 390 L HN 0.753 nan 8.230 nan 0.000 0.468 391 L N -0.246 120.980 121.223 0.005 0.000 2.672 391 L HA 0.675 5.015 4.340 -0.001 0.000 0.256 391 L C -1.999 174.875 176.870 0.007 0.000 0.946 391 L CA -1.032 53.812 54.840 0.006 0.000 0.889 391 L CB 2.107 44.170 42.059 0.006 0.000 1.441 391 L HN -0.084 nan 8.230 nan 0.000 0.418 392 L N -0.668 120.560 121.223 0.008 0.000 2.999 392 L HA 0.676 5.016 4.340 -0.001 0.000 0.274 392 L C -1.665 175.212 176.870 0.011 0.000 1.044 392 L CA -0.539 54.307 54.840 0.010 0.000 0.943 392 L CB 0.888 42.953 42.059 0.011 0.000 1.522 392 L HN 0.553 nan 8.230 nan 0.000 0.400 393 D N 1.429 121.838 120.400 0.014 0.000 2.308 393 D HA 0.591 5.231 4.640 -0.001 0.000 0.251 393 D C -0.105 176.206 176.300 0.018 0.000 1.127 393 D CA 0.238 54.248 54.000 0.016 0.000 0.876 393 D CB 1.908 42.718 40.800 0.017 0.000 1.176 393 D HN 0.772 nan 8.370 nan 0.000 0.446 394 V N -0.362 119.563 119.914 0.019 0.000 3.074 394 V HA 0.637 4.757 4.120 -0.001 0.000 0.314 394 V C -0.016 176.093 176.094 0.025 0.000 1.117 394 V CA -0.789 61.524 62.300 0.022 0.000 1.014 394 V CB 1.972 33.805 31.823 0.017 0.000 1.057 394 V HN 0.384 nan 8.190 nan 0.000 0.438 395 T N 3.003 117.576 114.554 0.032 0.000 2.806 395 T HA 0.576 4.925 4.350 -0.001 0.000 0.290 395 T C -1.662 173.057 174.700 0.032 0.000 0.966 395 T CA -1.138 60.985 62.100 0.037 0.000 1.060 395 T CB 1.554 70.455 68.868 0.056 0.000 0.927 395 T HN 0.848 nan 8.240 nan 0.000 0.485 396 P HA 0.249 nan 4.420 nan 0.000 0.238 396 P C -0.132 177.181 177.300 0.022 0.000 1.183 396 P CA 0.209 63.322 63.100 0.022 0.000 0.813 396 P CB 0.580 32.291 31.700 0.018 0.000 0.944 397 L N -0.224 121.016 121.223 0.029 0.000 2.346 397 L HA 0.363 4.702 4.340 -0.001 0.000 0.274 397 L C 0.328 177.221 176.870 0.039 0.000 1.007 397 L CA -0.963 53.895 54.840 0.030 0.000 0.818 397 L CB 1.889 43.966 42.059 0.031 0.000 1.284 397 L HN -0.257 nan 8.230 nan 0.000 0.424 398 S N 2.887 118.605 115.700 0.030 0.000 2.558 398 S HA 0.280 4.750 4.470 -0.001 0.000 0.291 398 S C -0.290 174.338 174.600 0.047 0.000 1.306 398 S CA -0.100 58.117 58.200 0.028 0.000 1.056 398 S CB 0.118 63.327 63.200 0.014 0.000 0.836 398 S HN 0.288 nan 8.310 nan 0.000 0.504 399 L N 1.987 123.238 121.223 0.048 0.000 2.385 399 L HA 0.812 5.151 4.340 -0.001 0.000 0.273 399 L C 0.581 177.390 176.870 -0.101 0.000 0.990 399 L CA -0.366 54.533 54.840 0.097 0.000 0.821 399 L CB 2.072 44.288 42.059 0.262 0.000 1.279 399 L HN 0.876 nan 8.230 nan 0.000 0.412 400 G N 2.457 111.226 108.800 -0.053 0.000 2.578 400 G HA2 0.645 4.605 3.960 -0.001 0.000 0.302 400 G HA3 0.645 4.605 3.960 -0.001 0.000 0.302 400 G C -1.589 173.340 174.900 0.049 0.000 1.243 400 G CA -0.441 44.517 45.100 -0.236 0.000 0.843 400 G HN 0.656 nan 8.290 nan 0.000 0.486 401 I N -2.709 117.857 120.570 -0.006 0.000 3.264 401 I HA 0.816 4.985 4.170 -0.001 0.000 0.315 401 I C -0.790 175.326 176.117 -0.002 0.000 1.154 401 I CA -1.063 60.254 61.300 0.028 0.000 0.962 401 I CB 2.447 40.410 38.000 -0.063 0.000 1.265 401 I HN 0.576 nan 8.210 nan 0.000 0.463 402 E N 1.657 121.858 120.200 0.002 0.000 2.227 402 E HA 0.479 4.829 4.350 -0.001 0.000 0.282 402 E C -0.963 175.624 176.600 -0.022 0.000 1.015 402 E CA -0.387 56.012 56.400 -0.003 0.000 0.823 402 E CB 1.228 30.905 29.700 -0.039 0.000 1.081 402 E HN 0.775 nan 8.360 nan 0.000 0.396 403 T N 1.116 115.677 114.554 0.011 0.000 2.907 403 T HA 0.309 4.658 4.350 -0.001 0.000 0.290 403 T C 0.383 175.100 174.700 0.028 0.000 1.066 403 T CA -1.029 61.088 62.100 0.030 0.000 1.012 403 T CB 1.021 69.946 68.868 0.095 0.000 1.184 403 T HN 0.659 nan 8.240 nan 0.000 0.522 404 M N 1.634 121.255 119.600 0.035 0.000 2.274 404 M HA 0.256 4.736 4.480 -0.001 0.000 0.377 404 M C 1.225 177.519 176.300 -0.010 0.000 1.428 404 M CA 2.445 57.756 55.300 0.017 0.000 0.907 404 M CB -0.866 31.755 32.600 0.034 0.000 1.974 404 M HN 1.415 nan 8.290 nan 0.000 0.479 405 G N 2.463 111.254 108.800 -0.014 0.000 2.179 405 G HA2 -0.132 3.828 3.960 -0.001 0.000 0.220 405 G HA3 -0.132 3.828 3.960 -0.001 0.000 0.220 405 G C 0.735 175.655 174.900 0.034 0.000 0.990 405 G CA 0.130 45.211 45.100 -0.031 0.000 0.646 405 G HN 2.043 nan 8.290 nan 0.000 0.517 406 G N -1.597 107.232 108.800 0.048 0.000 2.248 406 G HA2 0.180 4.139 3.960 -0.001 0.000 0.252 406 G HA3 0.180 4.139 3.960 -0.001 0.000 0.252 406 G C 0.499 175.523 174.900 0.207 0.000 1.085 406 G CA 0.922 46.078 45.100 0.093 0.000 0.845 406 G HN 2.055 nan 8.290 nan 0.000 0.494 407 V N 0.421 120.419 119.914 0.142 0.000 2.667 407 V HA 0.870 4.989 4.120 -0.001 0.000 0.308 407 V C 0.598 176.757 176.094 0.109 0.000 1.048 407 V CA -0.781 61.632 62.300 0.187 0.000 0.928 407 V CB 1.819 33.691 31.823 0.081 0.000 1.004 407 V HN 0.602 nan 8.190 nan 0.000 0.444 408 M N 5.049 124.716 119.600 0.111 0.000 2.188 408 M HA 0.475 4.954 4.480 -0.001 0.000 0.357 408 M C -0.679 175.664 176.300 0.071 0.000 1.204 408 M CA 0.159 55.502 55.300 0.071 0.000 1.095 408 M CB 1.107 33.741 32.600 0.056 0.000 1.604 408 M HN 0.771 nan 8.290 nan 0.000 0.464 409 T N 3.791 118.387 114.554 0.070 0.000 2.791 409 T HA 0.358 4.707 4.350 -0.001 0.000 0.288 409 T C -0.234 174.500 174.700 0.058 0.000 0.999 409 T CA -0.611 61.546 62.100 0.095 0.000 0.952 409 T CB 1.140 70.129 68.868 0.202 0.000 0.938 409 T HN 0.687 nan 8.240 nan 0.000 0.444 410 T N 3.015 117.587 114.554 0.031 0.000 2.828 410 T HA 0.481 4.831 4.350 -0.001 0.000 0.290 410 T C 0.966 175.642 174.700 -0.039 0.000 1.019 410 T CA -0.523 61.565 62.100 -0.021 0.000 1.031 410 T CB 1.072 69.931 68.868 -0.014 0.000 1.001 410 T HN 0.522 nan 8.240 nan 0.000 0.531 411 L N 0.122 121.274 121.223 -0.119 0.000 3.174 411 L HA 0.489 4.829 4.340 -0.001 0.000 0.313 411 L C -0.983 175.845 176.870 -0.069 0.000 1.021 411 L CA 0.169 54.926 54.840 -0.138 0.000 1.269 411 L CB 0.730 42.461 42.059 -0.547 0.000 2.173 411 L HN 0.512 nan 8.230 nan 0.000 0.591 412 I N 0.785 121.296 120.570 -0.097 0.000 2.478 412 I HA 0.472 4.641 4.170 -0.001 0.000 0.287 412 I C -0.037 176.073 176.117 -0.011 0.000 1.042 412 I CA -0.669 60.625 61.300 -0.010 0.000 1.067 412 I CB 1.890 39.942 38.000 0.087 0.000 1.233 412 I HN -0.004 nan 8.210 nan 0.000 0.431 413 A N 5.973 128.777 122.820 -0.027 0.000 2.407 413 A HA 0.350 4.669 4.320 -0.001 0.000 0.248 413 A C 0.180 177.765 177.584 0.001 0.000 1.082 413 A CA -0.420 51.606 52.037 -0.018 0.000 0.785 413 A CB 0.241 19.222 19.000 -0.033 0.000 1.020 413 A HN 0.808 nan 8.150 nan 0.000 0.489 414 K N 1.468 121.872 120.400 0.006 0.000 2.527 414 K HA 0.084 4.404 4.320 -0.001 0.000 0.278 414 K C -0.037 176.568 176.600 0.009 0.000 0.981 414 K CA 0.804 57.099 56.287 0.013 0.000 1.009 414 K CB -0.245 32.262 32.500 0.012 0.000 0.895 414 K HN 0.769 nan 8.250 nan 0.000 0.493 415 N N -0.363 118.345 118.700 0.014 0.000 2.818 415 N HA -0.161 4.579 4.740 -0.001 0.000 0.250 415 N C -1.208 174.308 175.510 0.010 0.000 1.108 415 N CA 0.779 53.836 53.050 0.011 0.000 0.745 415 N CB -1.068 37.423 38.487 0.007 0.000 1.104 415 N HN 0.740 nan 8.380 nan 0.000 0.557 416 T N 1.177 115.739 114.554 0.014 0.000 2.794 416 T HA 0.240 4.590 4.350 -0.001 0.000 0.296 416 T C 0.938 175.651 174.700 0.021 0.000 0.949 416 T CA -0.081 62.027 62.100 0.013 0.000 1.101 416 T CB 0.803 69.679 68.868 0.014 0.000 0.905 416 T HN 0.248 nan 8.240 nan 0.000 0.516 417 T N 2.415 116.979 114.554 0.017 0.000 2.932 417 T HA 0.363 4.713 4.350 -0.001 0.000 0.312 417 T C 0.395 175.113 174.700 0.030 0.000 1.071 417 T CA -0.775 61.337 62.100 0.021 0.000 1.128 417 T CB -0.074 68.804 68.868 0.017 0.000 0.984 417 T HN 0.596 nan 8.240 nan 0.000 0.549 418 I N 0.168 120.757 120.570 0.032 0.000 2.648 418 I HA 0.689 4.858 4.170 -0.001 0.000 0.304 418 I C -2.438 173.700 176.117 0.035 0.000 1.009 418 I CA -3.091 58.233 61.300 0.040 0.000 1.114 418 I CB 1.978 40.004 38.000 0.043 0.000 1.293 418 I HN 0.474 nan 8.210 nan 0.000 0.449 419 P HA 0.342 nan 4.420 nan 0.000 0.277 419 P C -0.554 176.781 177.300 0.058 0.000 1.271 419 P CA -0.056 63.076 63.100 0.053 0.000 0.795 419 P CB 1.461 33.193 31.700 0.053 0.000 1.101 420 T N -1.302 113.298 114.554 0.076 0.000 3.128 420 T HA 0.322 4.671 4.350 -0.001 0.000 0.363 420 T C -1.776 172.996 174.700 0.120 0.000 1.610 420 T CA -0.764 61.388 62.100 0.087 0.000 1.126 420 T CB 1.048 69.963 68.868 0.078 0.000 1.416 420 T HN 0.557 nan 8.240 nan 0.000 0.480 421 K N 2.398 122.874 120.400 0.128 0.000 2.345 421 K HA 0.666 4.985 4.320 -0.001 0.000 0.255 421 K C -1.612 175.126 176.600 0.231 0.000 0.934 421 K CA -0.682 55.702 56.287 0.161 0.000 0.801 421 K CB 1.069 33.639 32.500 0.116 0.000 1.137 421 K HN 0.699 nan 8.250 nan 0.000 0.424 422 H N 0.425 119.569 119.070 0.123 0.000 2.894 422 H HA 0.499 5.054 4.556 -0.001 0.000 0.367 422 H C -1.591 173.814 175.328 0.129 0.000 1.144 422 H CA -0.361 55.745 56.048 0.097 0.000 1.180 422 H CB 2.001 31.799 29.762 0.060 0.000 1.758 422 H HN 0.528 nan 8.280 nan 0.000 0.541 423 S N 2.980 118.320 115.700 -0.601 0.000 2.542 423 S HA 0.479 4.948 4.470 -0.001 0.000 0.293 423 S C -1.186 173.058 174.600 -0.592 0.000 1.089 423 S CA -0.821 57.148 58.200 -0.384 0.000 0.961 423 S CB 2.024 65.135 63.200 -0.149 0.000 1.062 423 S HN 0.636 nan 8.310 nan 0.000 0.483 424 Q N 1.420 121.093 119.800 -0.211 0.000 2.340 424 Q HA 0.594 4.933 4.340 -0.001 0.000 0.276 424 Q C -1.855 174.087 176.000 -0.096 0.000 1.048 424 Q CA -0.645 55.043 55.803 -0.191 0.000 0.832 424 Q CB 1.683 30.301 28.738 -0.201 0.000 1.373 424 Q HN 0.518 nan 8.270 nan 0.000 0.409 425 V N 3.641 123.423 119.914 -0.220 0.000 2.509 425 V HA 0.554 4.673 4.120 -0.001 0.000 0.284 425 V C -0.646 175.249 176.094 -0.330 0.000 1.047 425 V CA -0.059 62.168 62.300 -0.121 0.000 0.952 425 V CB 0.649 32.426 31.823 -0.076 0.000 0.988 425 V HN 0.601 nan 8.190 nan 0.000 0.469 426 F N 1.314 121.265 119.950 0.002 0.000 2.620 426 F HA 0.709 5.236 4.527 -0.001 0.000 0.320 426 F C 0.509 176.310 175.800 0.002 0.000 1.069 426 F CA -0.361 57.641 58.000 0.004 0.000 0.953 426 F CB 2.283 41.288 39.000 0.010 0.000 1.322 426 F HN 0.486 nan 8.300 nan 0.000 0.479 427 S N -1.087 114.736 115.700 0.204 0.000 2.855 427 S HA 0.671 5.140 4.470 -0.001 0.000 0.308 427 S C -1.026 173.629 174.600 0.092 0.000 1.077 427 S CA -0.476 57.788 58.200 0.107 0.000 0.896 427 S CB 1.296 64.524 63.200 0.047 0.000 1.339 427 S HN 0.656 nan 8.310 nan 0.000 0.602 428 T N 0.273 114.853 114.554 0.043 0.000 2.829 428 T HA 0.681 5.030 4.350 -0.001 0.000 0.282 428 T C 0.994 175.703 174.700 0.015 0.000 0.990 428 T CA -0.203 61.911 62.100 0.024 0.000 1.028 428 T CB 1.358 70.228 68.868 0.004 0.000 0.951 428 T HN 0.626 nan 8.240 nan 0.000 0.460 429 A N 2.328 125.168 122.820 0.034 0.000 1.908 429 A HA 0.033 4.353 4.320 -0.001 0.000 0.218 429 A C 1.109 178.716 177.584 0.038 0.000 1.181 429 A CA 1.010 53.092 52.037 0.075 0.000 0.627 429 A CB -0.287 18.756 19.000 0.071 0.000 0.818 429 A HN 0.841 nan 8.150 nan 0.000 0.445 430 E N -0.444 119.739 120.200 -0.029 0.000 2.393 430 E HA 0.347 4.696 4.350 -0.001 0.000 0.265 430 E C -1.514 175.033 176.600 -0.088 0.000 0.941 430 E CA -0.943 55.397 56.400 -0.100 0.000 0.801 430 E CB 0.334 29.947 29.700 -0.144 0.000 1.313 430 E HN 0.156 nan 8.360 nan 0.000 0.435 431 D N 1.443 121.781 120.400 -0.103 0.000 2.414 431 D HA 0.091 4.731 4.640 -0.001 0.000 0.242 431 D C -0.010 176.270 176.300 -0.032 0.000 1.129 431 D CA 0.414 54.380 54.000 -0.058 0.000 0.885 431 D CB 0.160 40.937 40.800 -0.038 0.000 1.198 431 D HN 0.293 nan 8.370 nan 0.000 0.437 432 N N 1.293 119.982 118.700 -0.019 0.000 2.758 432 N HA -0.237 4.502 4.740 -0.001 0.000 0.248 432 N C -0.540 174.967 175.510 -0.005 0.000 1.076 432 N CA 0.488 53.534 53.050 -0.007 0.000 0.696 432 N CB -1.144 37.344 38.487 0.001 0.000 0.979 432 N HN 0.601 nan 8.380 nan 0.000 0.550 433 Q N -0.133 119.662 119.800 -0.008 0.000 2.340 433 Q HA 0.396 4.736 4.340 -0.001 0.000 0.259 433 Q C 0.605 176.606 176.000 0.001 0.000 0.964 433 Q CA -0.199 55.602 55.803 -0.004 0.000 0.900 433 Q CB 0.919 29.652 28.738 -0.008 0.000 1.228 433 Q HN 0.191 nan 8.270 nan 0.000 0.449 434 S N 2.273 117.975 115.700 0.004 0.000 2.517 434 S HA 0.395 4.865 4.470 -0.001 0.000 0.214 434 S C -0.259 174.345 174.600 0.008 0.000 0.991 434 S CA 0.398 58.602 58.200 0.006 0.000 0.906 434 S CB 0.401 63.605 63.200 0.007 0.000 0.789 434 S HN 0.647 nan 8.310 nan 0.000 0.513 435 A N 0.605 123.428 122.820 0.005 0.000 2.549 435 A HA 0.699 5.018 4.320 -0.001 0.000 0.297 435 A C -0.796 176.784 177.584 -0.007 0.000 1.061 435 A CA -0.601 51.438 52.037 0.003 0.000 0.690 435 A CB 1.606 20.608 19.000 0.003 0.000 1.287 435 A HN 0.748 nan 8.150 nan 0.000 0.402 436 V N -1.324 118.579 119.914 -0.018 0.000 3.001 436 V HA 0.929 5.048 4.120 -0.001 0.000 0.314 436 V C -0.297 175.738 176.094 -0.098 0.000 1.099 436 V CA -0.592 61.681 62.300 -0.046 0.000 0.989 436 V CB 1.551 33.344 31.823 -0.049 0.000 1.040 436 V HN 0.846 nan 8.190 nan 0.000 0.434 437 T N 4.310 118.780 114.554 -0.139 0.000 2.859 437 T HA 0.670 5.019 4.350 -0.001 0.000 0.281 437 T C -0.406 174.066 174.700 -0.380 0.000 1.005 437 T CA -0.256 61.674 62.100 -0.283 0.000 1.025 437 T CB 1.171 69.861 68.868 -0.297 0.000 0.977 437 T HN 0.615 nan 8.240 nan 0.000 0.458 438 I N 3.997 124.173 120.570 -0.656 0.000 2.371 438 I HA 0.217 4.386 4.170 -0.001 0.000 0.282 438 I C 0.061 175.821 176.117 -0.596 0.000 1.031 438 I CA -0.572 60.325 61.300 -0.671 0.000 1.180 438 I CB 0.567 37.936 38.000 -1.051 0.000 1.336 438 I HN 0.589 nan 8.210 nan 0.000 0.467 439 H N 5.546 124.476 119.070 -0.234 0.000 2.761 439 H HA 0.309 4.864 4.556 -0.001 0.000 0.284 439 H C -0.263 175.043 175.328 -0.037 0.000 1.105 439 H CA -0.405 55.573 56.048 -0.116 0.000 1.352 439 H CB 1.830 31.548 29.762 -0.073 0.000 1.423 439 H HN 0.222 nan 8.280 nan 0.000 0.464 440 V N 6.409 126.378 119.914 0.093 0.000 2.498 440 V HA 0.182 4.302 4.120 -0.001 0.000 0.279 440 V C 0.512 176.698 176.094 0.153 0.000 1.048 440 V CA -0.324 62.077 62.300 0.168 0.000 0.967 440 V CB 0.914 32.790 31.823 0.088 0.000 0.988 440 V HN 0.501 nan 8.190 nan 0.000 0.473 441 L N 4.368 125.699 121.223 0.182 0.000 2.370 441 L HA 0.621 4.961 4.340 -0.001 0.000 0.266 441 L C -0.394 176.551 176.870 0.126 0.000 1.002 441 L CA -0.472 54.440 54.840 0.120 0.000 0.818 441 L CB 2.142 44.251 42.059 0.083 0.000 1.325 441 L HN 0.604 nan 8.230 nan 0.000 0.418 442 Q N 1.344 121.195 119.800 0.085 0.000 2.333 442 Q HA 0.703 5.043 4.340 -0.001 0.000 0.268 442 Q C -0.598 175.429 176.000 0.045 0.000 1.007 442 Q CA -0.241 55.605 55.803 0.072 0.000 0.810 442 Q CB 2.119 30.895 28.738 0.062 0.000 1.264 442 Q HN 0.859 nan 8.270 nan 0.000 0.452 443 G N 2.283 111.107 108.800 0.040 0.000 2.352 443 G HA2 -0.008 3.951 3.960 -0.001 0.000 0.283 443 G HA3 -0.008 3.951 3.960 -0.001 0.000 0.283 443 G C -0.816 174.097 174.900 0.021 0.000 1.308 443 G CA -0.495 44.620 45.100 0.025 0.000 0.892 443 G HN 0.491 nan 8.290 nan 0.000 0.504 444 E N -0.242 119.967 120.200 0.014 0.000 2.601 444 E HA 0.179 4.528 4.350 -0.001 0.000 0.219 444 E C 0.595 177.203 176.600 0.012 0.000 0.964 444 E CA -0.104 56.304 56.400 0.013 0.000 1.050 444 E CB 0.787 30.492 29.700 0.009 0.000 1.068 444 E HN 0.324 nan 8.360 nan 0.000 0.496 445 R N 1.126 121.630 120.500 0.007 0.000 2.457 445 R HA 0.285 4.624 4.340 -0.001 0.000 0.284 445 R C 1.230 177.543 176.300 0.021 0.000 1.024 445 R CA -0.452 55.648 56.100 -0.000 0.000 1.025 445 R CB 1.017 31.300 30.300 -0.029 0.000 1.063 445 R HN -0.180 nan 8.270 nan 0.000 0.493 446 K N 1.628 122.052 120.400 0.041 0.000 2.228 446 K HA 0.020 4.339 4.320 -0.001 0.000 0.202 446 K C 0.478 177.183 176.600 0.175 0.000 1.051 446 K CA 0.728 57.098 56.287 0.138 0.000 0.960 446 K CB 0.149 32.786 32.500 0.229 0.000 0.743 446 K HN 0.321 nan 8.250 nan 0.000 0.458 447 R N 0.620 121.076 120.500 -0.074 0.000 2.316 447 R HA 0.158 4.498 4.340 -0.001 0.000 0.314 447 R C 1.090 177.354 176.300 -0.061 0.000 1.069 447 R CA -0.100 55.872 56.100 -0.215 0.000 0.959 447 R CB 0.918 30.923 30.300 -0.492 0.000 0.987 447 R HN 0.053 nan 8.270 nan 0.000 0.446 448 A N 3.404 126.231 122.820 0.011 0.000 2.019 448 A HA -0.161 4.158 4.320 -0.001 0.000 0.219 448 A C 1.958 179.518 177.584 -0.040 0.000 1.164 448 A CA 1.798 53.834 52.037 -0.002 0.000 0.644 448 A CB -0.237 18.759 19.000 -0.007 0.000 0.805 448 A HN 0.803 nan 8.150 nan 0.000 0.449 449 A N -0.794 121.985 122.820 -0.068 0.000 2.119 449 A HA -0.030 4.289 4.320 -0.001 0.000 0.217 449 A C 1.518 179.061 177.584 -0.069 0.000 1.153 449 A CA 1.442 53.435 52.037 -0.074 0.000 0.692 449 A CB -0.226 18.722 19.000 -0.088 0.000 0.799 449 A HN 0.384 nan 8.150 nan 0.000 0.458 450 D N -0.085 120.268 120.400 -0.078 0.000 2.354 450 D HA 0.041 4.681 4.640 -0.001 0.000 0.209 450 D C 0.204 176.481 176.300 -0.039 0.000 1.015 450 D CA 0.168 54.125 54.000 -0.070 0.000 0.867 450 D CB 0.041 40.783 40.800 -0.096 0.000 0.933 450 D HN 0.393 nan 8.370 nan 0.000 0.520 451 N N 0.824 119.508 118.700 -0.026 0.000 2.478 451 N HA 0.136 4.876 4.740 -0.001 0.000 0.275 451 N C 0.094 175.606 175.510 0.003 0.000 1.221 451 N CA -0.421 52.627 53.050 -0.004 0.000 0.979 451 N CB 1.119 39.612 38.487 0.010 0.000 1.202 451 N HN -0.176 nan 8.380 nan 0.000 0.564 452 K N 0.288 120.697 120.400 0.016 0.000 2.258 452 K HA 0.139 4.458 4.320 -0.001 0.000 0.284 452 K C -0.480 176.141 176.600 0.035 0.000 1.051 452 K CA -0.267 56.032 56.287 0.020 0.000 0.923 452 K CB 0.504 33.016 32.500 0.020 0.000 1.046 452 K HN 0.415 nan 8.250 nan 0.000 0.474 453 S N 5.416 121.136 115.700 0.033 0.000 2.439 453 S HA 0.231 4.701 4.470 -0.001 0.000 0.282 453 S C 0.655 175.282 174.600 0.045 0.000 1.170 453 S CA -0.651 57.578 58.200 0.048 0.000 1.054 453 S CB 0.031 63.260 63.200 0.048 0.000 0.956 453 S HN 0.711 nan 8.310 nan 0.000 0.490 454 L N 4.755 126.010 121.223 0.053 0.000 2.513 454 L HA 0.432 4.772 4.340 -0.001 0.000 0.222 454 L C 1.368 178.257 176.870 0.032 0.000 1.096 454 L CA 0.295 55.157 54.840 0.037 0.000 0.857 454 L CB -0.411 41.670 42.059 0.036 0.000 1.026 454 L HN 0.908 nan 8.230 nan 0.000 0.469 455 G N 0.229 109.057 108.800 0.048 0.000 2.350 455 G HA2 0.260 4.220 3.960 -0.001 0.000 0.282 455 G HA3 0.260 4.220 3.960 -0.001 0.000 0.282 455 G C -1.925 172.997 174.900 0.036 0.000 1.314 455 G CA -0.306 44.822 45.100 0.047 0.000 0.915 455 G HN 0.151 nan 8.290 nan 0.000 0.499 456 Q N -1.607 118.216 119.800 0.038 0.000 2.736 456 Q HA 0.651 4.991 4.340 -0.001 0.000 0.273 456 Q C -1.529 174.500 176.000 0.049 0.000 0.948 456 Q CA -1.091 54.658 55.803 -0.090 0.000 0.854 456 Q CB 1.570 30.166 28.738 -0.237 0.000 1.569 456 Q HN 2.034 nan 8.270 nan 0.000 0.405 457 F N -1.127 118.731 119.950 -0.154 0.000 2.741 457 F HA 0.650 5.177 4.527 -0.001 0.000 0.313 457 F C -1.656 174.070 175.800 -0.122 0.000 1.153 457 F CA -1.040 56.890 58.000 -0.116 0.000 0.931 457 F CB 1.443 40.394 39.000 -0.081 0.000 1.335 457 F HN 0.637 nan 8.300 nan 0.000 0.460 458 N N 0.507 119.286 118.700 0.132 0.000 2.417 458 N HA 0.643 5.382 4.740 -0.001 0.000 0.300 458 N C -2.007 173.597 175.510 0.156 0.000 1.102 458 N CA -0.913 52.153 53.050 0.027 0.000 0.886 458 N CB 2.390 40.880 38.487 0.004 0.000 1.203 458 N HN 0.634 nan 8.380 nan 0.000 0.496 459 L N 2.150 123.415 121.223 0.071 0.000 2.316 459 L HA 0.477 4.817 4.340 -0.001 0.000 0.280 459 L C -1.194 175.702 176.870 0.043 0.000 1.006 459 L CA -0.330 54.565 54.840 0.093 0.000 0.836 459 L CB 0.566 42.682 42.059 0.095 0.000 1.221 459 L HN 0.537 nan 8.230 nan 0.000 0.418 460 D N 3.168 123.594 120.400 0.043 0.000 2.506 460 D HA 0.630 5.269 4.640 -0.001 0.000 0.254 460 D C 0.766 177.081 176.300 0.024 0.000 1.089 460 D CA 0.254 54.270 54.000 0.026 0.000 1.050 460 D CB 1.559 42.372 40.800 0.022 0.000 1.221 460 D HN 0.721 nan 8.370 nan 0.000 0.589 461 G N -0.091 108.720 108.800 0.018 0.000 2.148 461 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.254 461 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.254 461 G C 0.274 175.183 174.900 0.015 0.000 0.981 461 G CA -0.051 45.057 45.100 0.015 0.000 0.670 461 G HN 0.455 nan 8.290 nan 0.000 0.528 462 I N 1.027 121.606 120.570 0.016 0.000 2.618 462 I HA 0.041 4.210 4.170 -0.001 0.000 0.284 462 I C 1.119 177.242 176.117 0.010 0.000 1.146 462 I CA -0.267 61.042 61.300 0.015 0.000 1.425 462 I CB 0.551 38.560 38.000 0.016 0.000 1.383 462 I HN 0.201 nan 8.210 nan 0.000 0.562 463 N N 8.123 126.829 118.700 0.009 0.000 2.434 463 N HA 0.072 4.811 4.740 -0.001 0.000 0.268 463 N C -2.261 173.251 175.510 0.004 0.000 1.256 463 N CA -1.196 51.858 53.050 0.006 0.000 0.914 463 N CB 0.690 39.180 38.487 0.006 0.000 1.088 463 N HN 0.260 nan 8.380 nan 0.000 0.478 464 P HA 0.023 nan 4.420 nan 0.000 0.256 464 P C -1.067 176.232 177.300 -0.001 0.000 1.189 464 P CA 0.219 63.320 63.100 0.001 0.000 0.808 464 P CB 0.377 32.079 31.700 0.003 0.000 0.793 465 A N 5.702 128.520 122.820 -0.004 0.000 2.486 465 A HA 0.845 5.164 4.320 -0.001 0.000 0.289 465 A C -2.756 174.818 177.584 -0.016 0.000 1.176 465 A CA -2.090 49.943 52.037 -0.008 0.000 0.757 465 A CB 0.581 19.578 19.000 -0.006 0.000 1.337 465 A HN 0.200 nan 8.150 nan 0.000 0.423 466 P HA 0.261 nan 4.420 nan 0.000 0.270 466 P C -0.701 176.570 177.300 -0.047 0.000 1.223 466 P CA -0.269 62.810 63.100 -0.034 0.000 0.785 466 P CB 0.251 31.931 31.700 -0.032 0.000 0.923 467 R N 1.196 121.650 120.500 -0.076 0.000 2.522 467 R HA 0.376 4.715 4.340 -0.001 0.000 0.284 467 R C 0.915 177.158 176.300 -0.095 0.000 1.032 467 R CA 0.368 56.408 56.100 -0.100 0.000 1.049 467 R CB -1.063 29.127 30.300 -0.183 0.000 0.956 467 R HN 0.770 nan 8.270 nan 0.000 0.422 468 G N 2.508 111.271 108.800 -0.061 0.000 2.213 468 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.236 468 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.236 468 G C 0.547 175.431 174.900 -0.025 0.000 0.991 468 G CA 0.298 45.371 45.100 -0.045 0.000 0.629 468 G HN 0.653 nan 8.290 nan 0.000 0.517 469 M N 0.857 120.443 119.600 -0.024 0.000 2.081 469 M HA 0.158 4.637 4.480 -0.001 0.000 0.261 469 M C -1.360 174.938 176.300 -0.002 0.000 1.075 469 M CA 1.319 56.611 55.300 -0.015 0.000 1.133 469 M CB -0.630 31.961 32.600 -0.015 0.000 1.330 469 M HN 0.180 nan 8.290 nan 0.000 0.414 470 P HA 0.023 nan 4.420 nan 0.000 0.269 470 P C -1.537 175.779 177.300 0.027 0.000 1.215 470 P CA 0.489 63.599 63.100 0.016 0.000 0.780 470 P CB 0.325 32.037 31.700 0.019 0.000 0.898 471 Q N 1.949 121.768 119.800 0.031 0.000 2.456 471 Q HA 0.410 4.750 4.340 -0.001 0.000 0.252 471 Q C -0.659 175.377 176.000 0.060 0.000 1.042 471 Q CA -0.334 55.492 55.803 0.039 0.000 0.766 471 Q CB 0.905 29.656 28.738 0.021 0.000 1.196 471 Q HN 0.322 nan 8.270 nan 0.000 0.504 472 I N 2.169 122.797 120.570 0.096 0.000 2.307 472 I HA 0.195 4.364 4.170 -0.001 0.000 0.287 472 I C 0.171 176.393 176.117 0.175 0.000 1.054 472 I CA -0.576 60.798 61.300 0.122 0.000 1.218 472 I CB 0.668 38.743 38.000 0.124 0.000 1.398 472 I HN 0.586 nan 8.210 nan 0.000 0.475 473 E N 5.859 126.137 120.200 0.131 0.000 2.180 473 E HA 0.331 4.680 4.350 -0.001 0.000 0.283 473 E C -1.096 175.608 176.600 0.173 0.000 1.061 473 E CA -0.210 56.271 56.400 0.135 0.000 0.861 473 E CB 0.937 30.682 29.700 0.076 0.000 1.056 473 E HN 0.375 nan 8.360 nan 0.000 0.407 474 V N 4.709 124.773 119.914 0.250 0.000 2.435 474 V HA 0.452 4.572 4.120 -0.001 0.000 0.290 474 V C -0.191 176.057 176.094 0.256 0.000 1.030 474 V CA -0.596 61.864 62.300 0.266 0.000 0.881 474 V CB 2.029 34.017 31.823 0.274 0.000 0.983 474 V HN 0.774 nan 8.190 nan 0.000 0.445 475 T N 5.233 119.952 114.554 0.275 0.000 2.879 475 T HA 0.591 4.941 4.350 -0.001 0.000 0.290 475 T C -0.971 173.967 174.700 0.397 0.000 0.993 475 T CA -0.208 62.052 62.100 0.267 0.000 0.975 475 T CB 0.828 69.782 68.868 0.144 0.000 0.981 475 T HN 0.251 nan 8.240 nan 0.000 0.439 476 F N 2.915 122.930 119.950 0.109 0.000 2.427 476 F HA 0.555 5.081 4.527 -0.001 0.000 0.346 476 F C 0.354 176.227 175.800 0.122 0.000 1.120 476 F CA -1.362 56.712 58.000 0.122 0.000 1.033 476 F CB 1.338 40.416 39.000 0.130 0.000 1.126 476 F HN 0.419 nan 8.300 nan 0.000 0.462 477 D N 4.593 125.128 120.400 0.224 0.000 2.788 477 D HA 0.392 5.032 4.640 -0.001 0.000 0.247 477 D C -1.108 175.298 176.300 0.178 0.000 1.236 477 D CA -0.259 53.855 54.000 0.191 0.000 0.898 477 D CB 1.254 42.145 40.800 0.152 0.000 1.401 477 D HN 0.382 nan 8.370 nan 0.000 0.549 478 I N 3.294 123.955 120.570 0.151 0.000 2.355 478 I HA 0.218 4.388 4.170 -0.001 0.000 0.288 478 I C 0.512 176.694 176.117 0.108 0.000 0.999 478 I CA -0.955 60.411 61.300 0.110 0.000 1.163 478 I CB 1.411 39.464 38.000 0.089 0.000 1.316 478 I HN 0.370 nan 8.210 nan 0.000 0.454 479 D N 5.753 126.224 120.400 0.118 0.000 2.376 479 D HA 0.191 4.831 4.640 -0.001 0.000 0.268 479 D C 1.056 177.393 176.300 0.062 0.000 1.252 479 D CA -0.397 53.663 54.000 0.100 0.000 1.041 479 D CB 0.786 41.665 40.800 0.132 0.000 1.109 479 D HN 0.486 nan 8.370 nan 0.000 0.552 480 A N -0.976 121.875 122.820 0.051 0.000 2.072 480 A HA -0.024 4.295 4.320 -0.001 0.000 0.216 480 A C 1.200 178.801 177.584 0.029 0.000 1.156 480 A CA 0.813 52.872 52.037 0.036 0.000 0.701 480 A CB -0.291 18.727 19.000 0.030 0.000 0.816 480 A HN 0.483 nan 8.150 nan 0.000 0.458 481 D N -1.161 119.257 120.400 0.029 0.000 2.340 481 D HA 0.292 4.932 4.640 -0.001 0.000 0.217 481 D C 1.278 177.584 176.300 0.011 0.000 1.081 481 D CA 0.925 54.936 54.000 0.019 0.000 0.842 481 D CB 0.334 41.145 40.800 0.019 0.000 0.934 481 D HN 0.513 nan 8.370 nan 0.000 0.511 482 G N 1.205 110.014 108.800 0.014 0.000 2.176 482 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.253 482 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.253 482 G C 0.420 175.304 174.900 -0.027 0.000 0.979 482 G CA -0.278 44.824 45.100 0.003 0.000 0.641 482 G HN 0.380 nan 8.290 nan 0.000 0.530 483 I N 0.982 121.524 120.570 -0.046 0.000 2.598 483 I HA 0.288 4.458 4.170 -0.001 0.000 0.284 483 I C 0.541 176.512 176.117 -0.244 0.000 1.140 483 I CA -0.324 60.885 61.300 -0.152 0.000 1.420 483 I CB 0.814 38.727 38.000 -0.144 0.000 1.387 483 I HN 0.166 nan 8.210 nan 0.000 0.553 484 L N 8.377 129.409 121.223 -0.319 0.000 2.296 484 L HA 0.436 4.776 4.340 -0.001 0.000 0.286 484 L C -0.736 175.872 176.870 -0.437 0.000 1.023 484 L CA -0.026 54.657 54.840 -0.262 0.000 0.812 484 L CB 0.711 42.684 42.059 -0.143 0.000 1.223 484 L HN 0.427 nan 8.230 nan 0.000 0.421 485 H N 4.986 123.999 119.070 -0.095 0.000 2.505 485 H HA 0.546 5.101 4.556 -0.001 0.000 0.338 485 H C -1.117 174.107 175.328 -0.175 0.000 1.057 485 H CA -0.714 55.264 56.048 -0.117 0.000 1.202 485 H CB 1.997 31.715 29.762 -0.072 0.000 1.466 485 H HN 0.398 nan 8.280 nan 0.000 0.499 486 V N 3.471 123.318 119.914 -0.112 0.000 2.407 486 V HA 0.228 4.348 4.120 -0.001 0.000 0.291 486 V C 0.083 176.169 176.094 -0.012 0.000 1.018 486 V CA -0.679 61.525 62.300 -0.159 0.000 0.842 486 V CB 1.361 32.998 31.823 -0.309 0.000 0.996 486 V HN 0.856 nan 8.190 nan 0.000 0.426 487 S N 3.363 119.104 115.700 0.069 0.000 2.568 487 S HA 0.953 5.422 4.470 -0.001 0.000 0.302 487 S C -0.400 174.329 174.600 0.215 0.000 1.082 487 S CA -0.596 57.654 58.200 0.083 0.000 1.009 487 S CB 2.320 65.532 63.200 0.020 0.000 1.069 487 S HN 1.270 nan 8.310 nan 0.000 0.500 488 A N 1.687 124.649 122.820 0.237 0.000 2.359 488 A HA 0.767 5.087 4.320 -0.001 0.000 0.303 488 A C -0.674 176.997 177.584 0.145 0.000 1.066 488 A CA -0.753 51.418 52.037 0.225 0.000 0.730 488 A CB 1.257 20.432 19.000 0.292 0.000 1.211 488 A HN 0.807 nan 8.150 nan 0.000 0.439 489 K N 2.262 122.728 120.400 0.109 0.000 2.507 489 K HA 0.328 4.647 4.320 -0.001 0.000 0.252 489 K C -1.542 175.099 176.600 0.069 0.000 0.943 489 K CA -0.456 55.876 56.287 0.074 0.000 0.808 489 K CB 1.473 34.005 32.500 0.053 0.000 1.142 489 K HN 0.784 nan 8.250 nan 0.000 0.426 490 D N 3.762 124.196 120.400 0.057 0.000 2.336 490 D HA 0.057 4.696 4.640 -0.001 0.000 0.249 490 D C 0.786 177.106 176.300 0.034 0.000 1.213 490 D CA 0.114 54.141 54.000 0.046 0.000 0.870 490 D CB 0.978 41.802 40.800 0.039 0.000 1.076 490 D HN 0.391 nan 8.370 nan 0.000 0.483 491 K N 2.860 123.280 120.400 0.033 0.000 2.103 491 K HA -0.194 4.126 4.320 -0.001 0.000 0.207 491 K C 1.441 178.051 176.600 0.017 0.000 1.048 491 K CA 0.824 57.125 56.287 0.023 0.000 0.930 491 K CB -0.053 32.459 32.500 0.020 0.000 0.716 491 K HN 0.421 nan 8.250 nan 0.000 0.444 492 N N 1.048 119.758 118.700 0.016 0.000 2.022 492 N HA -0.163 4.576 4.740 -0.001 0.000 0.195 492 N C 1.786 177.303 175.510 0.011 0.000 1.063 492 N CA 2.423 55.480 53.050 0.012 0.000 0.851 492 N CB -0.404 38.089 38.487 0.011 0.000 1.050 492 N HN 0.101 nan 8.380 nan 0.000 0.425 493 S N -1.473 114.235 115.700 0.013 0.000 2.400 493 S HA 0.014 4.483 4.470 -0.001 0.000 0.232 493 S C 1.708 176.315 174.600 0.012 0.000 1.025 493 S CA 1.539 59.747 58.200 0.012 0.000 0.993 493 S CB -0.943 62.266 63.200 0.014 0.000 0.808 493 S HN 0.779 nan 8.310 nan 0.000 0.478 494 G N 0.761 109.570 108.800 0.015 0.000 2.179 494 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.260 494 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.260 494 G C 0.014 174.923 174.900 0.015 0.000 0.977 494 G CA 0.263 45.372 45.100 0.014 0.000 0.641 494 G HN 0.526 nan 8.290 nan 0.000 0.533 495 K N 1.143 121.554 120.400 0.019 0.000 2.484 495 K HA 0.328 4.648 4.320 -0.001 0.000 0.280 495 K C 0.369 176.987 176.600 0.030 0.000 1.013 495 K CA 0.394 56.693 56.287 0.021 0.000 1.029 495 K CB 1.012 33.527 32.500 0.025 0.000 0.902 495 K HN 0.667 nan 8.250 nan 0.000 0.481 496 E N 1.990 122.203 120.200 0.021 0.000 2.293 496 E HA 0.247 4.596 4.350 -0.001 0.000 0.270 496 E C -1.296 175.303 176.600 -0.003 0.000 0.879 496 E CA -0.622 55.789 56.400 0.019 0.000 0.756 496 E CB 1.831 31.532 29.700 0.002 0.000 1.208 496 E HN 0.378 nan 8.360 nan 0.000 0.428 497 Q N 2.098 121.892 119.800 -0.010 0.000 2.565 497 Q HA 0.533 4.873 4.340 -0.001 0.000 0.294 497 Q C -1.997 173.754 176.000 -0.415 0.000 1.005 497 Q CA -0.553 55.163 55.803 -0.145 0.000 0.771 497 Q CB 1.959 30.676 28.738 -0.034 0.000 1.486 497 Q HN 0.399 nan 8.270 nan 0.000 0.422 498 K N 1.142 121.095 120.400 -0.746 0.000 2.562 498 K HA 0.687 5.006 4.320 -0.001 0.000 0.267 498 K C -1.590 174.551 176.600 -0.764 0.000 0.938 498 K CA -0.620 55.245 56.287 -0.704 0.000 0.840 498 K CB 2.300 34.616 32.500 -0.306 0.000 1.390 498 K HN 0.656 nan 8.250 nan 0.000 0.428 499 I N 0.546 120.784 120.570 -0.553 0.000 2.752 499 I HA 0.365 4.535 4.170 -0.001 0.000 0.295 499 I C -1.430 174.602 176.117 -0.141 0.000 1.219 499 I CA -0.206 60.925 61.300 -0.280 0.000 1.030 499 I CB 2.615 40.531 38.000 -0.140 0.000 1.259 499 I HN 0.498 nan 8.210 nan 0.000 0.423 500 T N 7.374 121.864 114.554 -0.106 0.000 2.807 500 T HA 0.637 4.986 4.350 -0.001 0.000 0.279 500 T C -0.570 174.043 174.700 -0.146 0.000 0.993 500 T CA -0.229 61.791 62.100 -0.133 0.000 0.970 500 T CB 0.967 69.795 68.868 -0.067 0.000 0.950 500 T HN 0.273 nan 8.240 nan 0.000 0.441 501 I N 3.006 123.451 120.570 -0.208 0.000 2.447 501 I HA 0.336 4.505 4.170 -0.001 0.000 0.287 501 I C 0.169 176.201 176.117 -0.142 0.000 1.023 501 I CA -0.946 60.270 61.300 -0.141 0.000 1.083 501 I CB 1.822 39.753 38.000 -0.115 0.000 1.245 501 I HN 0.317 nan 8.210 nan 0.000 0.434 502 K N 4.188 124.534 120.400 -0.091 0.000 2.412 502 K HA 0.215 4.535 4.320 -0.001 0.000 0.281 502 K C 1.136 177.705 176.600 -0.052 0.000 1.027 502 K CA -0.041 56.205 56.287 -0.069 0.000 0.989 502 K CB 1.074 33.548 32.500 -0.044 0.000 0.935 502 K HN 0.793 nan 8.250 nan 0.000 0.475 503 A N 2.400 125.192 122.820 -0.047 0.000 2.093 503 A HA -0.200 4.120 4.320 -0.001 0.000 0.222 503 A C 1.922 179.497 177.584 -0.015 0.000 1.162 503 A CA 2.227 54.247 52.037 -0.028 0.000 0.655 503 A CB -0.468 18.520 19.000 -0.019 0.000 0.805 503 A HN 0.776 nan 8.150 nan 0.000 0.461 504 S N -0.693 114.998 115.700 -0.015 0.000 2.548 504 S HA 0.152 4.622 4.470 -0.001 0.000 0.215 504 S C 0.901 175.497 174.600 -0.006 0.000 0.976 504 S CA 0.304 58.499 58.200 -0.008 0.000 0.908 504 S CB -0.292 62.903 63.200 -0.008 0.000 0.781 504 S HN 0.400 nan 8.310 nan 0.000 0.519 505 S N 1.329 117.023 115.700 -0.010 0.000 2.606 505 S HA 0.607 5.077 4.470 -0.001 0.000 0.257 505 S C 1.137 175.739 174.600 0.003 0.000 1.327 505 S CA -0.120 58.077 58.200 -0.005 0.000 0.984 505 S CB -0.105 63.089 63.200 -0.010 0.000 0.941 505 S HN 1.187 nan 8.310 nan 0.000 0.576 506 G N -0.142 108.662 108.800 0.008 0.000 2.512 506 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.240 506 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.240 506 G C -0.921 173.986 174.900 0.011 0.000 1.246 506 G CA -0.435 44.674 45.100 0.014 0.000 0.919 506 G HN 0.705 nan 8.290 nan 0.000 0.577 507 L N 1.940 123.171 121.223 0.013 0.000 2.307 507 L HA 0.423 4.763 4.340 -0.001 0.000 0.282 507 L C 0.939 177.814 176.870 0.009 0.000 1.051 507 L CA -0.778 54.068 54.840 0.010 0.000 0.804 507 L CB 1.487 43.553 42.059 0.011 0.000 1.197 507 L HN 0.937 nan 8.230 nan 0.000 0.431 508 N N 1.229 119.933 118.700 0.006 0.000 2.322 508 N HA 0.030 4.770 4.740 -0.001 0.000 0.270 508 N C 0.487 176.001 175.510 0.005 0.000 1.286 508 N CA -0.280 52.773 53.050 0.005 0.000 0.948 508 N CB 0.406 38.895 38.487 0.003 0.000 1.164 508 N HN 0.528 nan 8.380 nan 0.000 0.551 509 E N -1.324 118.878 120.200 0.005 0.000 2.072 509 E HA -0.198 4.152 4.350 -0.001 0.000 0.191 509 E C 0.733 177.335 176.600 0.004 0.000 0.985 509 E CA 1.325 57.728 56.400 0.005 0.000 0.801 509 E CB -0.179 29.524 29.700 0.004 0.000 0.750 509 E HN 0.740 nan 8.360 nan 0.000 0.452 510 D N 1.005 121.407 120.400 0.003 0.000 2.104 510 D HA -0.187 4.452 4.640 -0.001 0.000 0.194 510 D C 1.611 177.912 176.300 0.001 0.000 0.994 510 D CA 1.345 55.346 54.000 0.001 0.000 0.830 510 D CB 0.079 40.880 40.800 0.001 0.000 0.959 510 D HN 0.137 nan 8.370 nan 0.000 0.452 511 E N -0.509 119.692 120.200 0.002 0.000 2.150 511 E HA -0.101 4.248 4.350 -0.001 0.000 0.193 511 E C 2.317 178.919 176.600 0.003 0.000 0.985 511 E CA 0.476 56.877 56.400 0.002 0.000 0.814 511 E CB 0.027 29.729 29.700 0.002 0.000 0.752 511 E HN 0.425 nan 8.360 nan 0.000 0.466 512 I N 1.024 121.597 120.570 0.005 0.000 2.202 512 I HA -0.312 3.857 4.170 -0.001 0.000 0.242 512 I C 3.095 179.215 176.117 0.005 0.000 1.091 512 I CA 1.676 62.980 61.300 0.006 0.000 1.368 512 I CB -0.489 37.516 38.000 0.008 0.000 1.058 512 I HN 0.170 nan 8.210 nan 0.000 0.410 513 Q N 1.109 120.911 119.800 0.003 0.000 2.061 513 Q HA -0.306 4.034 4.340 -0.001 0.000 0.204 513 Q C 2.173 178.173 176.000 0.001 0.000 0.984 513 Q CA 2.222 58.027 55.803 0.002 0.000 0.846 513 Q CB -0.896 27.843 28.738 0.002 0.000 0.902 513 Q HN 0.505 nan 8.270 nan 0.000 0.421 514 K N -0.767 119.633 120.400 -0.000 0.000 2.002 514 K HA -0.101 4.219 4.320 -0.001 0.000 0.209 514 K C 2.349 178.947 176.600 -0.003 0.000 1.048 514 K CA 1.590 57.875 56.287 -0.002 0.000 0.930 514 K CB -0.246 32.252 32.500 -0.003 0.000 0.714 514 K HN 0.458 nan 8.250 nan 0.000 0.438 515 M N 1.084 120.683 119.600 -0.002 0.000 2.103 515 M HA -0.218 4.261 4.480 -0.001 0.000 0.255 515 M C 1.867 178.166 176.300 -0.001 0.000 1.074 515 M CA 1.717 57.016 55.300 -0.002 0.000 1.090 515 M CB -0.345 32.256 32.600 0.002 0.000 1.325 515 M HN -0.040 nan 8.290 nan 0.000 0.403 516 V N -0.198 119.717 119.914 0.001 0.000 2.379 516 V HA -0.219 3.901 4.120 -0.001 0.000 0.245 516 V C 2.363 178.457 176.094 0.000 0.000 1.044 516 V CA 2.079 64.380 62.300 0.002 0.000 1.036 516 V CB -0.629 31.196 31.823 0.003 0.000 0.664 516 V HN 0.485 nan 8.190 nan 0.000 0.453 517 R N 0.136 120.635 120.500 -0.001 0.000 2.073 517 R HA -0.160 4.180 4.340 -0.001 0.000 0.234 517 R C 2.040 178.338 176.300 -0.003 0.000 1.134 517 R CA 1.867 57.966 56.100 -0.002 0.000 0.952 517 R CB -0.450 29.849 30.300 -0.002 0.000 0.850 517 R HN 0.470 nan 8.270 nan 0.000 0.433 518 D N 0.365 120.762 120.400 -0.005 0.000 2.144 518 D HA -0.089 4.550 4.640 -0.001 0.000 0.200 518 D C 1.772 178.067 176.300 -0.009 0.000 0.978 518 D CA 1.448 55.443 54.000 -0.009 0.000 0.833 518 D CB -0.226 40.566 40.800 -0.013 0.000 0.961 518 D HN 0.275 nan 8.370 nan 0.000 0.470 519 A N 0.715 123.531 122.820 -0.006 0.000 1.855 519 A HA -0.173 4.146 4.320 -0.001 0.000 0.215 519 A C 2.144 179.728 177.584 0.000 0.000 1.191 519 A CA 1.537 53.572 52.037 -0.003 0.000 0.613 519 A CB -0.623 18.377 19.000 0.001 0.000 0.829 519 A HN 0.085 nan 8.150 nan 0.000 0.442 520 E N -0.164 120.037 120.200 0.001 0.000 2.070 520 E HA -0.150 4.199 4.350 -0.001 0.000 0.197 520 E C 2.125 178.726 176.600 0.001 0.000 1.004 520 E CA 1.607 58.008 56.400 0.002 0.000 0.805 520 E CB -0.328 29.373 29.700 0.001 0.000 0.744 520 E HN 0.575 nan 8.360 nan 0.000 0.451 521 A N 0.337 123.156 122.820 -0.002 0.000 2.015 521 A HA -0.079 4.240 4.320 -0.001 0.000 0.219 521 A C 1.256 178.838 177.584 -0.003 0.000 1.163 521 A CA 1.080 53.115 52.037 -0.002 0.000 0.646 521 A CB -0.018 18.979 19.000 -0.005 0.000 0.806 521 A HN 0.153 nan 8.150 nan 0.000 0.448 522 N N -0.495 118.202 118.700 -0.004 0.000 2.328 522 N HA 0.322 5.062 4.740 -0.001 0.000 0.247 522 N C 1.168 176.680 175.510 0.004 0.000 1.165 522 N CA 0.686 53.733 53.050 -0.004 0.000 0.873 522 N CB 0.660 39.137 38.487 -0.016 0.000 1.125 522 N HN 0.397 nan 8.380 nan 0.000 0.513 523 A N 1.406 124.231 122.820 0.008 0.000 1.858 523 A HA -0.184 4.136 4.320 -0.001 0.000 0.216 523 A C 2.303 179.899 177.584 0.022 0.000 1.190 523 A CA 2.296 54.342 52.037 0.014 0.000 0.617 523 A CB -0.761 18.246 19.000 0.011 0.000 0.827 523 A HN 0.405 nan 8.150 nan 0.000 0.443 524 E N -0.382 119.828 120.200 0.018 0.000 2.097 524 E HA -0.080 4.270 4.350 -0.001 0.000 0.196 524 E C 2.242 178.862 176.600 0.033 0.000 1.000 524 E CA 2.333 58.746 56.400 0.022 0.000 0.804 524 E CB -1.164 28.545 29.700 0.016 0.000 0.740 524 E HN 1.087 nan 8.360 nan 0.000 0.454 525 A N 0.607 123.446 122.820 0.030 0.000 2.014 525 A HA -0.027 4.293 4.320 -0.001 0.000 0.218 525 A C 2.019 179.649 177.584 0.078 0.000 1.163 525 A CA 1.651 53.713 52.037 0.041 0.000 0.652 525 A CB -0.093 18.917 19.000 0.015 0.000 0.808 525 A HN 0.413 nan 8.150 nan 0.000 0.449 526 D N -0.703 119.737 120.400 0.067 0.000 2.162 526 D HA -0.081 4.559 4.640 -0.001 0.000 0.203 526 D C 2.108 178.497 176.300 0.149 0.000 0.967 526 D CA 0.969 55.032 54.000 0.106 0.000 0.840 526 D CB -0.231 40.605 40.800 0.059 0.000 0.972 526 D HN 0.526 nan 8.370 nan 0.000 0.482 527 R N 1.234 121.787 120.500 0.089 0.000 2.070 527 R HA -0.106 4.233 4.340 -0.001 0.000 0.232 527 R C 1.879 178.222 176.300 0.070 0.000 1.138 527 R CA 1.219 57.358 56.100 0.065 0.000 0.936 527 R CB -0.046 30.277 30.300 0.039 0.000 0.839 527 R HN -0.034 nan 8.270 nan 0.000 0.429 528 K N -0.280 120.166 120.400 0.076 0.000 2.160 528 K HA -0.203 4.117 4.320 -0.001 0.000 0.206 528 K C 1.931 178.593 176.600 0.102 0.000 1.047 528 K CA 1.638 57.967 56.287 0.071 0.000 0.930 528 K CB -0.287 32.256 32.500 0.070 0.000 0.720 528 K HN 0.219 nan 8.250 nan 0.000 0.450 529 F N 1.924 121.871 119.950 -0.006 0.000 2.128 529 F HA -0.116 4.411 4.527 -0.000 0.000 0.295 529 F C 2.346 178.142 175.800 -0.007 0.000 1.100 529 F CA 1.490 59.486 58.000 -0.007 0.000 1.260 529 F CB -0.396 38.599 39.000 -0.008 0.000 1.009 529 F HN 0.045 nan 8.300 nan 0.000 0.476 530 E N 0.184 120.329 120.200 -0.092 0.000 2.070 530 E HA -0.289 4.060 4.350 -0.001 0.000 0.197 530 E C 2.029 178.509 176.600 -0.200 0.000 1.004 530 E CA 2.124 58.415 56.400 -0.183 0.000 0.805 530 E CB -0.238 29.456 29.700 -0.010 0.000 0.744 530 E HN 0.634 nan 8.360 nan 0.000 0.451 531 E N 0.062 120.193 120.200 -0.115 0.000 2.072 531 E HA -0.174 4.176 4.350 -0.001 0.000 0.191 531 E C 2.105 178.628 176.600 -0.128 0.000 0.985 531 E CA 0.838 57.182 56.400 -0.093 0.000 0.801 531 E CB -0.159 29.515 29.700 -0.045 0.000 0.750 531 E HN 0.209 nan 8.360 nan 0.000 0.452 532 L N 0.868 122.002 121.223 -0.149 0.000 2.021 532 L HA -0.223 4.117 4.340 -0.001 0.000 0.215 532 L C 2.152 178.900 176.870 -0.203 0.000 1.074 532 L CA 1.661 56.414 54.840 -0.145 0.000 0.760 532 L CB -0.571 41.413 42.059 -0.124 0.000 0.889 532 L HN -0.008 nan 8.230 nan 0.000 0.433 533 V N -0.434 119.269 119.914 -0.351 0.000 2.307 533 V HA -0.322 3.798 4.120 -0.001 0.000 0.245 533 V C 2.596 178.569 176.094 -0.202 0.000 1.045 533 V CA 1.927 64.024 62.300 -0.338 0.000 1.024 533 V CB -0.734 30.776 31.823 -0.522 0.000 0.651 533 V HN 0.693 nan 8.190 nan 0.000 0.449 534 Q N -0.363 119.335 119.800 -0.170 0.000 2.197 534 Q HA -0.242 4.098 4.340 -0.001 0.000 0.207 534 Q C 2.121 178.068 176.000 -0.088 0.000 0.984 534 Q CA 2.288 58.029 55.803 -0.104 0.000 0.869 534 Q CB -0.147 28.546 28.738 -0.074 0.000 0.906 534 Q HN 0.636 nan 8.270 nan 0.000 0.426 535 T N 0.019 114.518 114.554 -0.093 0.000 2.896 535 T HA 0.016 4.365 4.350 -0.001 0.000 0.263 535 T C 1.639 176.289 174.700 -0.084 0.000 1.050 535 T CA 0.640 62.697 62.100 -0.070 0.000 1.140 535 T CB -0.035 68.799 68.868 -0.056 0.000 0.877 535 T HN 0.279 nan 8.240 nan 0.000 0.457 536 R N 1.114 121.550 120.500 -0.107 0.000 2.120 536 R HA 0.001 4.340 4.340 -0.001 0.000 0.234 536 R C 2.006 178.219 176.300 -0.146 0.000 1.123 536 R CA 1.040 57.076 56.100 -0.106 0.000 0.975 536 R CB -0.115 30.120 30.300 -0.108 0.000 0.866 536 R HN 0.279 nan 8.270 nan 0.000 0.446 537 N N 0.528 119.116 118.700 -0.186 0.000 2.300 537 N HA -0.095 4.644 4.740 -0.001 0.000 0.179 537 N C 1.524 176.770 175.510 -0.440 0.000 1.016 537 N CA 0.901 53.747 53.050 -0.341 0.000 0.876 537 N CB 0.014 38.352 38.487 -0.248 0.000 0.979 537 N HN 0.268 nan 8.380 nan 0.000 0.432 538 Q N -0.447 119.252 119.800 -0.169 0.000 2.224 538 Q HA 0.037 4.376 4.340 -0.001 0.000 0.203 538 Q C 1.818 177.803 176.000 -0.024 0.000 0.970 538 Q CA 1.227 57.007 55.803 -0.039 0.000 0.865 538 Q CB -0.018 28.716 28.738 -0.005 0.000 0.922 538 Q HN 0.388 nan 8.270 nan 0.000 0.445 539 G N 0.289 109.048 108.800 -0.069 0.000 2.437 539 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.212 539 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.212 539 G C 1.068 175.965 174.900 -0.005 0.000 1.174 539 G CA 0.475 45.560 45.100 -0.026 0.000 0.811 539 G HN 0.295 nan 8.290 nan 0.000 0.537 540 D N 0.785 121.149 120.400 -0.061 0.000 2.149 540 D HA -0.194 4.445 4.640 -0.001 0.000 0.194 540 D C 1.898 178.312 176.300 0.190 0.000 1.001 540 D CA 1.215 55.225 54.000 0.018 0.000 0.849 540 D CB -0.247 40.486 40.800 -0.112 0.000 0.939 540 D HN 0.578 nan 8.370 nan 0.000 0.449 541 H N -0.741 118.389 119.070 0.099 0.000 2.363 541 H HA -0.034 4.522 4.556 -0.001 0.000 0.301 541 H C 2.092 177.477 175.328 0.095 0.000 1.074 541 H CA 0.494 56.593 56.048 0.084 0.000 1.354 541 H CB 0.105 29.882 29.762 0.026 0.000 1.397 541 H HN 0.082 nan 8.280 nan 0.000 0.516 542 L N 0.688 122.015 121.223 0.174 0.000 2.265 542 L HA -0.132 4.207 4.340 -0.001 0.000 0.215 542 L C 1.893 178.817 176.870 0.089 0.000 1.117 542 L CA 0.957 55.859 54.840 0.102 0.000 0.782 542 L CB -0.268 41.825 42.059 0.057 0.000 0.914 542 L HN 0.192 nan 8.230 nan 0.000 0.441 543 L N -1.102 120.186 121.223 0.109 0.000 2.034 543 L HA -0.137 4.202 4.340 -0.001 0.000 0.203 543 L C 2.350 179.217 176.870 -0.005 0.000 1.074 543 L CA 1.809 56.664 54.840 0.026 0.000 0.748 543 L CB -0.787 41.268 42.059 -0.008 0.000 0.905 543 L HN 0.319 nan 8.230 nan 0.000 0.439 544 H N -1.757 117.341 119.070 0.048 0.000 2.457 544 H HA -0.026 4.529 4.556 -0.001 0.000 0.294 544 H C 2.359 177.706 175.328 0.031 0.000 1.064 544 H CA 1.385 57.458 56.048 0.041 0.000 1.330 544 H CB -0.080 29.715 29.762 0.056 0.000 1.395 544 H HN 0.277 nan 8.280 nan 0.000 0.541 545 S N -0.733 115.060 115.700 0.154 0.000 2.357 545 S HA -0.114 4.356 4.470 -0.001 0.000 0.221 545 S C 2.113 176.744 174.600 0.052 0.000 1.031 545 S CA 1.474 59.727 58.200 0.088 0.000 0.982 545 S CB -0.120 63.124 63.200 0.074 0.000 0.853 545 S HN 0.486 nan 8.310 nan 0.000 0.458 546 T N 1.764 116.343 114.554 0.041 0.000 2.867 546 T HA 0.009 4.359 4.350 -0.001 0.000 0.268 546 T C 1.826 176.532 174.700 0.009 0.000 1.057 546 T CA 0.907 63.018 62.100 0.019 0.000 1.136 546 T CB -0.090 68.785 68.868 0.011 0.000 0.874 546 T HN 0.272 nan 8.240 nan 0.000 0.466 547 R N 0.758 121.260 120.500 0.003 0.000 2.148 547 R HA 0.032 4.371 4.340 -0.001 0.000 0.223 547 R C 2.894 179.199 176.300 0.007 0.000 1.088 547 R CA 1.300 57.393 56.100 -0.012 0.000 0.985 547 R CB -0.135 30.135 30.300 -0.050 0.000 0.880 547 R HN 0.364 nan 8.270 nan 0.000 0.451 548 K N 0.664 121.080 120.400 0.026 0.000 2.243 548 K HA -0.040 4.280 4.320 -0.001 0.000 0.201 548 K C 1.736 178.348 176.600 0.020 0.000 1.051 548 K CA 0.789 57.094 56.287 0.030 0.000 0.970 548 K CB -0.212 32.315 32.500 0.046 0.000 0.755 548 K HN 0.258 nan 8.250 nan 0.000 0.465 549 Q N -0.354 119.456 119.800 0.018 0.000 2.269 549 Q HA 0.032 4.372 4.340 -0.001 0.000 0.201 549 Q C 2.141 178.146 176.000 0.008 0.000 0.946 549 Q CA 0.980 56.791 55.803 0.013 0.000 0.877 549 Q CB 0.147 28.892 28.738 0.013 0.000 0.963 549 Q HN 0.390 nan 8.270 nan 0.000 0.472 550 V N 1.186 121.104 119.914 0.006 0.000 2.256 550 V HA -0.148 3.971 4.120 -0.001 0.000 0.240 550 V C 2.098 178.194 176.094 0.003 0.000 1.036 550 V CA 2.232 64.534 62.300 0.003 0.000 1.008 550 V CB -0.791 31.032 31.823 -0.001 0.000 0.648 550 V HN 0.451 nan 8.190 nan 0.000 0.453 551 E N -0.018 120.184 120.200 0.003 0.000 2.428 551 E HA 0.072 4.422 4.350 -0.001 0.000 0.199 551 E C 1.441 178.045 176.600 0.007 0.000 1.172 551 E CA 1.085 57.487 56.400 0.004 0.000 0.941 551 E CB -1.131 28.571 29.700 0.004 0.000 1.001 551 E HN 0.839 nan 8.360 nan 0.000 0.501 552 E N -0.962 119.242 120.200 0.007 0.000 2.434 552 E HA 0.678 5.027 4.350 -0.001 0.000 0.207 552 E C 1.182 177.785 176.600 0.005 0.000 0.929 552 E CA 0.542 56.946 56.400 0.007 0.000 1.001 552 E CB 0.561 30.266 29.700 0.008 0.000 1.016 552 E HN 0.910 nan 8.360 nan 0.000 0.502 553 A N -0.693 122.129 122.820 0.004 0.000 2.311 553 A HA 0.740 5.059 4.320 -0.001 0.000 0.334 553 A C 1.319 178.904 177.584 0.002 0.000 1.139 553 A CA 0.191 52.230 52.037 0.003 0.000 0.830 553 A CB 1.520 20.522 19.000 0.003 0.000 1.234 553 A HN 0.438 nan 8.150 nan 0.000 0.483 554 G N -0.256 108.545 108.800 0.002 0.000 2.763 554 G HA2 0.127 4.086 3.960 -0.001 0.000 0.205 554 G HA3 0.127 4.086 3.960 -0.001 0.000 0.205 554 G C 0.303 175.204 174.900 0.001 0.000 1.137 554 G CA 0.803 45.904 45.100 0.002 0.000 0.839 554 G HN 0.768 nan 8.290 nan 0.000 0.596 555 D N 1.830 122.231 120.400 0.001 0.000 2.652 555 D HA -0.016 4.623 4.640 -0.001 0.000 0.247 555 D C 1.346 177.647 176.300 0.001 0.000 1.232 555 D CA -0.231 53.769 54.000 0.001 0.000 0.863 555 D CB -0.648 40.153 40.800 0.001 0.000 1.023 555 D HN 0.583 nan 8.370 nan 0.000 0.474 556 K N -0.359 120.041 120.400 0.001 0.000 2.846 556 K HA 0.059 4.378 4.320 -0.001 0.000 0.213 556 K C 1.210 177.810 176.600 0.000 0.000 0.892 556 K CA 0.551 56.838 56.287 0.001 0.000 0.947 556 K CB -1.665 30.835 32.500 0.000 0.000 0.785 556 K HN 0.388 nan 8.250 nan 0.000 0.464 557 L N -2.270 118.953 121.223 0.001 0.000 1.641 557 L HA -0.207 4.132 4.340 -0.001 0.000 0.351 557 L C -1.521 175.349 176.870 0.000 0.000 1.082 557 L CA 0.620 55.460 54.840 0.000 0.000 1.226 557 L CB -2.412 39.647 42.059 0.000 0.000 0.561 557 L HN 0.297 nan 8.230 nan 0.000 0.249 558 P HA 0.209 nan 4.420 nan 0.000 0.260 558 P C 1.303 178.602 177.300 -0.001 0.000 1.264 558 P CA 2.006 65.105 63.100 -0.000 0.000 0.748 558 P CB -0.569 31.131 31.700 -0.000 0.000 1.025 559 A N -1.301 121.519 122.820 -0.001 0.000 4.200 559 A HA -0.338 3.982 4.320 -0.001 0.000 0.265 559 A C 1.785 179.368 177.584 -0.001 0.000 0.881 559 A CA 2.199 54.236 52.037 -0.001 0.000 1.037 559 A CB -2.122 16.878 19.000 -0.001 0.000 1.026 559 A HN 0.258 nan 8.150 nan 0.000 0.752 560 D N -0.823 119.577 120.400 -0.001 0.000 2.323 560 D HA 0.021 4.661 4.640 -0.001 0.000 0.209 560 D C 1.280 177.579 176.300 -0.001 0.000 0.973 560 D CA 0.893 54.892 54.000 -0.001 0.000 0.874 560 D CB -0.143 40.657 40.800 -0.001 0.000 0.930 560 D HN 0.600 nan 8.370 nan 0.000 0.521 561 D N 0.605 121.004 120.400 -0.001 0.000 2.120 561 D HA -0.082 4.558 4.640 -0.001 0.000 0.202 561 D C 2.298 178.597 176.300 -0.002 0.000 0.972 561 D CA 1.366 55.365 54.000 -0.001 0.000 0.837 561 D CB 0.097 40.897 40.800 -0.000 0.000 0.989 561 D HN 0.193 nan 8.370 nan 0.000 0.469 562 K N 0.346 120.745 120.400 -0.002 0.000 2.152 562 K HA -0.119 4.200 4.320 -0.001 0.000 0.206 562 K C 2.108 178.705 176.600 -0.004 0.000 1.048 562 K CA 1.894 58.179 56.287 -0.002 0.000 0.933 562 K CB -1.384 31.114 32.500 -0.002 0.000 0.721 562 K HN 0.185 nan 8.250 nan 0.000 0.447 563 T N -0.962 113.590 114.554 -0.003 0.000 3.014 563 T HA 0.251 4.600 4.350 -0.001 0.000 0.263 563 T C 2.145 176.842 174.700 -0.004 0.000 1.078 563 T CA 1.256 63.354 62.100 -0.004 0.000 1.135 563 T CB -0.335 68.531 68.868 -0.003 0.000 0.895 563 T HN 0.517 nan 8.240 nan 0.000 0.480 564 A N 0.365 123.183 122.820 -0.003 0.000 2.067 564 A HA 0.238 4.557 4.320 -0.001 0.000 0.217 564 A C 2.082 179.663 177.584 -0.004 0.000 1.156 564 A CA 0.711 52.746 52.037 -0.003 0.000 0.683 564 A CB -0.422 18.577 19.000 -0.002 0.000 0.808 564 A HN 0.611 nan 8.150 nan 0.000 0.455 565 I N -0.880 119.687 120.570 -0.005 0.000 2.480 565 I HA -0.075 4.094 4.170 -0.001 0.000 0.251 565 I C 2.127 178.239 176.117 -0.009 0.000 1.124 565 I CA 0.654 61.950 61.300 -0.006 0.000 1.444 565 I CB -0.082 37.915 38.000 -0.005 0.000 1.098 565 I HN 0.162 nan 8.210 nan 0.000 0.428 566 E N 0.143 120.338 120.200 -0.009 0.000 2.208 566 E HA -0.143 4.206 4.350 -0.001 0.000 0.193 566 E C 2.180 178.773 176.600 -0.012 0.000 0.988 566 E CA 0.925 57.318 56.400 -0.012 0.000 0.828 566 E CB -0.134 29.560 29.700 -0.010 0.000 0.763 566 E HN 0.241 nan 8.360 nan 0.000 0.478 567 S N -0.622 115.073 115.700 -0.009 0.000 2.528 567 S HA 0.139 4.608 4.470 -0.001 0.000 0.219 567 S C 1.567 176.162 174.600 -0.008 0.000 0.985 567 S CA 0.656 58.852 58.200 -0.008 0.000 0.914 567 S CB 0.207 63.404 63.200 -0.006 0.000 0.776 567 S HN 0.228 nan 8.310 nan 0.000 0.526 568 A N 0.246 123.061 122.820 -0.009 0.000 2.229 568 A HA 0.488 4.807 4.320 -0.001 0.000 0.211 568 A C 1.687 179.265 177.584 -0.011 0.000 1.193 568 A CA -0.109 51.923 52.037 -0.008 0.000 0.879 568 A CB -0.151 18.845 19.000 -0.006 0.000 0.911 568 A HN 0.502 nan 8.150 nan 0.000 0.492 569 L N -0.514 120.701 121.223 -0.014 0.000 2.446 569 L HA -0.007 4.333 4.340 -0.001 0.000 0.219 569 L C 2.280 179.136 176.870 -0.023 0.000 1.116 569 L CA 1.134 55.961 54.840 -0.021 0.000 0.844 569 L CB 0.005 42.048 42.059 -0.027 0.000 0.970 569 L HN 0.323 nan 8.230 nan 0.000 0.457 570 T N -0.564 113.979 114.554 -0.018 0.000 2.866 570 T HA 0.016 4.366 4.350 -0.001 0.000 0.250 570 T C 2.045 176.737 174.700 -0.013 0.000 1.033 570 T CA 0.922 63.013 62.100 -0.017 0.000 1.145 570 T CB -0.115 68.746 68.868 -0.013 0.000 0.866 570 T HN 0.331 nan 8.240 nan 0.000 0.434 571 A N 1.361 124.174 122.820 -0.011 0.000 1.958 571 A HA -0.095 4.225 4.320 -0.001 0.000 0.221 571 A C 2.220 179.798 177.584 -0.010 0.000 1.178 571 A CA 1.456 53.488 52.037 -0.009 0.000 0.642 571 A CB -0.777 18.218 19.000 -0.007 0.000 0.816 571 A HN 0.374 nan 8.150 nan 0.000 0.453 572 L N -0.368 120.848 121.223 -0.012 0.000 2.068 572 L HA -0.016 4.324 4.340 -0.001 0.000 0.204 572 L C 2.230 179.092 176.870 -0.014 0.000 1.076 572 L CA 2.375 57.208 54.840 -0.012 0.000 0.753 572 L CB -0.774 41.278 42.059 -0.012 0.000 0.910 572 L HN 0.569 nan 8.230 nan 0.000 0.439 573 E N -1.238 118.951 120.200 -0.018 0.000 2.114 573 E HA -0.278 4.071 4.350 -0.001 0.000 0.199 573 E C 1.735 178.327 176.600 -0.013 0.000 1.008 573 E CA 2.071 58.459 56.400 -0.020 0.000 0.810 573 E CB 0.032 29.717 29.700 -0.025 0.000 0.739 573 E HN 0.543 nan 8.360 nan 0.000 0.456 574 T N -0.362 114.186 114.554 -0.011 0.000 2.939 574 T HA 0.086 4.436 4.350 -0.001 0.000 0.254 574 T C 1.717 176.413 174.700 -0.006 0.000 1.041 574 T CA 0.800 62.896 62.100 -0.007 0.000 1.142 574 T CB -0.092 68.772 68.868 -0.006 0.000 0.874 574 T HN 0.309 nan 8.240 nan 0.000 0.452 575 A N 1.262 124.078 122.820 -0.007 0.000 1.978 575 A HA -0.018 4.301 4.320 -0.001 0.000 0.220 575 A C 2.169 179.748 177.584 -0.008 0.000 1.170 575 A CA 1.214 53.247 52.037 -0.007 0.000 0.636 575 A CB -0.843 18.152 19.000 -0.008 0.000 0.810 575 A HN 0.490 nan 8.150 nan 0.000 0.448 576 L N -1.108 120.109 121.223 -0.010 0.000 2.201 576 L HA -0.124 4.216 4.340 -0.001 0.000 0.212 576 L C 2.272 179.137 176.870 -0.008 0.000 1.105 576 L CA 1.198 56.030 54.840 -0.014 0.000 0.775 576 L CB -0.209 41.841 42.059 -0.015 0.000 0.913 576 L HN 0.347 nan 8.230 nan 0.000 0.440 577 K N -0.141 120.257 120.400 -0.003 0.000 2.432 577 K HA 0.053 4.372 4.320 -0.001 0.000 0.196 577 K C 1.141 177.746 176.600 0.008 0.000 1.038 577 K CA 0.258 56.547 56.287 0.004 0.000 0.986 577 K CB 0.012 32.514 32.500 0.003 0.000 0.782 577 K HN 0.279 nan 8.250 nan 0.000 0.485 578 G N 0.883 109.686 108.800 0.005 0.000 2.588 578 G HA2 0.034 3.993 3.960 -0.001 0.000 0.281 578 G HA3 0.034 3.993 3.960 -0.001 0.000 0.281 578 G C -0.068 174.841 174.900 0.015 0.000 1.236 578 G CA -0.411 44.695 45.100 0.009 0.000 0.969 578 G HN 0.127 nan 8.290 nan 0.000 0.504 579 E N -0.973 119.239 120.200 0.020 0.000 2.548 579 E HA 0.050 4.400 4.350 -0.001 0.000 0.206 579 E C -0.702 175.912 176.600 0.023 0.000 1.005 579 E CA -0.207 56.213 56.400 0.033 0.000 0.951 579 E CB 0.812 30.540 29.700 0.047 0.000 1.035 579 E HN 0.368 nan 8.360 nan 0.000 0.470 580 D N 1.639 122.045 120.400 0.011 0.000 2.427 580 D HA 0.053 4.692 4.640 -0.001 0.000 0.226 580 D C 0.770 177.069 176.300 -0.003 0.000 1.076 580 D CA -0.194 53.809 54.000 0.006 0.000 0.849 580 D CB 1.143 41.946 40.800 0.005 0.000 1.052 580 D HN -0.160 nan 8.370 nan 0.000 0.515 581 K N 2.949 123.345 120.400 -0.006 0.000 2.097 581 K HA -0.139 4.180 4.320 -0.001 0.000 0.206 581 K C 1.487 178.080 176.600 -0.013 0.000 1.049 581 K CA 1.220 57.498 56.287 -0.016 0.000 0.933 581 K CB 0.109 32.598 32.500 -0.018 0.000 0.717 581 K HN 0.416 nan 8.250 nan 0.000 0.442 582 A N 0.848 123.664 122.820 -0.007 0.000 1.929 582 A HA 0.019 4.338 4.320 -0.001 0.000 0.216 582 A C 2.241 179.821 177.584 -0.006 0.000 1.176 582 A CA 1.446 53.480 52.037 -0.006 0.000 0.628 582 A CB -0.518 18.480 19.000 -0.003 0.000 0.816 582 A HN 0.442 nan 8.150 nan 0.000 0.444 583 A N -0.334 122.483 122.820 -0.005 0.000 2.014 583 A HA 0.058 4.378 4.320 -0.001 0.000 0.218 583 A C 2.023 179.602 177.584 -0.007 0.000 1.163 583 A CA 1.225 53.259 52.037 -0.005 0.000 0.652 583 A CB -0.469 18.529 19.000 -0.003 0.000 0.808 583 A HN 0.493 nan 8.150 nan 0.000 0.449 584 I N -0.810 119.754 120.570 -0.010 0.000 2.333 584 I HA -0.170 3.999 4.170 -0.001 0.000 0.246 584 I C 2.317 178.426 176.117 -0.012 0.000 1.106 584 I CA 1.176 62.468 61.300 -0.014 0.000 1.411 584 I CB -0.313 37.675 38.000 -0.021 0.000 1.082 584 I HN 0.372 nan 8.210 nan 0.000 0.420 585 E N 1.025 121.218 120.200 -0.012 0.000 2.204 585 E HA -0.132 4.218 4.350 -0.001 0.000 0.194 585 E C 2.193 178.790 176.600 -0.006 0.000 0.989 585 E CA 1.064 57.458 56.400 -0.009 0.000 0.824 585 E CB -0.083 29.611 29.700 -0.009 0.000 0.756 585 E HN 0.467 nan 8.360 nan 0.000 0.477 586 A N 0.913 123.729 122.820 -0.006 0.000 2.067 586 A HA -0.080 4.239 4.320 -0.001 0.000 0.217 586 A C 1.838 179.420 177.584 -0.004 0.000 1.156 586 A CA 0.864 52.899 52.037 -0.004 0.000 0.683 586 A CB 0.109 19.107 19.000 -0.004 0.000 0.808 586 A HN -0.076 nan 8.150 nan 0.000 0.455 587 K N -0.896 119.501 120.400 -0.005 0.000 2.284 587 K HA 0.250 4.569 4.320 -0.001 0.000 0.198 587 K C 1.764 178.362 176.600 -0.004 0.000 1.048 587 K CA 0.564 56.848 56.287 -0.005 0.000 0.987 587 K CB -0.303 32.194 32.500 -0.006 0.000 0.800 587 K HN 0.517 nan 8.250 nan 0.000 0.486 588 M N 0.667 120.265 119.600 -0.004 0.000 2.159 588 M HA -0.197 4.282 4.480 -0.001 0.000 0.263 588 M C 2.178 178.478 176.300 0.001 0.000 1.063 588 M CA 1.574 56.873 55.300 -0.001 0.000 1.110 588 M CB -0.044 32.555 32.600 -0.001 0.000 1.374 588 M HN -0.023 nan 8.290 nan 0.000 0.411 589 Q N 0.739 120.538 119.800 -0.001 0.000 2.096 589 Q HA -0.100 4.240 4.340 -0.001 0.000 0.197 589 Q C 1.495 177.495 176.000 -0.000 0.000 0.964 589 Q CA 1.614 57.417 55.803 -0.000 0.000 0.838 589 Q CB -0.012 28.726 28.738 -0.001 0.000 0.906 589 Q HN 0.491 nan 8.270 nan 0.000 0.444 590 E N -0.293 119.906 120.200 -0.001 0.000 2.106 590 E HA -0.162 4.188 4.350 -0.001 0.000 0.192 590 E C 1.758 178.358 176.600 -0.001 0.000 0.984 590 E CA 0.998 57.398 56.400 -0.001 0.000 0.806 590 E CB -0.141 29.557 29.700 -0.002 0.000 0.750 590 E HN 0.260 nan 8.360 nan 0.000 0.458 591 L N 0.912 122.134 121.223 -0.001 0.000 2.093 591 L HA -0.051 4.289 4.340 -0.001 0.000 0.208 591 L C 2.148 179.019 176.870 0.001 0.000 1.085 591 L CA 1.827 56.667 54.840 -0.000 0.000 0.755 591 L CB -0.572 41.486 42.059 -0.000 0.000 0.904 591 L HN 0.014 nan 8.230 nan 0.000 0.435 592 A N -1.333 121.489 122.820 0.002 0.000 2.067 592 A HA -0.175 4.145 4.320 -0.001 0.000 0.219 592 A C 2.113 179.699 177.584 0.003 0.000 1.158 592 A CA 1.399 53.438 52.037 0.004 0.000 0.661 592 A CB -0.367 18.636 19.000 0.004 0.000 0.801 592 A HN 0.658 nan 8.150 nan 0.000 0.452 593 Q N -0.264 119.537 119.800 0.001 0.000 1.922 593 Q HA -0.068 4.272 4.340 -0.001 0.000 0.201 593 Q C 1.619 177.619 176.000 0.001 0.000 0.979 593 Q CA 1.697 57.500 55.803 0.001 0.000 0.841 593 Q CB -0.627 28.111 28.738 0.000 0.000 0.903 593 Q HN 0.689 nan 8.270 nan 0.000 0.431 594 V N -0.644 119.270 119.914 0.000 0.000 3.264 594 V HA 0.066 4.185 4.120 -0.001 0.000 0.343 594 V C 0.348 176.442 176.094 0.000 0.000 1.235 594 V CA 0.729 63.029 62.300 -0.000 0.000 1.439 594 V CB -0.457 31.366 31.823 -0.001 0.000 1.119 594 V HN 0.150 nan 8.190 nan 0.000 0.423 595 S N -1.155 114.546 115.700 0.001 0.000 2.993 595 S HA 0.251 4.721 4.470 -0.001 0.000 0.257 595 S C 1.732 176.334 174.600 0.002 0.000 0.997 595 S CA 0.397 58.598 58.200 0.002 0.000 1.191 595 S CB 1.023 64.225 63.200 0.003 0.000 1.143 595 S HN 0.872 nan 8.310 nan 0.000 0.655 596 Q N 1.765 121.566 119.800 0.002 0.000 2.112 596 Q HA -0.173 4.167 4.340 -0.001 0.000 0.206 596 Q C 2.067 178.068 176.000 0.002 0.000 0.987 596 Q CA 2.298 58.102 55.803 0.002 0.000 0.858 596 Q CB -1.403 27.336 28.738 0.001 0.000 0.905 596 Q HN 0.705 nan 8.270 nan 0.000 0.420 597 K N -0.443 119.958 120.400 0.002 0.000 2.400 597 K HA 0.544 4.863 4.320 -0.001 0.000 0.194 597 K C 1.869 178.471 176.600 0.002 0.000 1.033 597 K CA 0.964 57.252 56.287 0.002 0.000 1.021 597 K CB 0.007 32.508 32.500 0.001 0.000 0.808 597 K HN 0.539 nan 8.250 nan 0.000 0.505 598 L N -1.520 119.705 121.223 0.002 0.000 2.470 598 L HA 0.361 4.701 4.340 -0.001 0.000 0.219 598 L C 2.615 179.487 176.870 0.004 0.000 1.071 598 L CA 1.334 56.176 54.840 0.003 0.000 0.850 598 L CB 0.486 42.547 42.059 0.003 0.000 1.040 598 L HN 0.328 nan 8.230 nan 0.000 0.475 599 M N -0.838 118.765 119.600 0.004 0.000 2.618 599 M HA 0.514 4.994 4.480 -0.001 0.000 0.240 599 M C 0.707 177.009 176.300 0.004 0.000 1.123 599 M CA 1.332 56.635 55.300 0.005 0.000 1.060 599 M CB -1.874 30.729 32.600 0.005 0.000 1.535 599 M HN 0.430 nan 8.290 nan 0.000 0.507 600 E N 0.000 120.202 120.200 0.003 0.000 2.725 600 E HA 0.000 4.349 4.350 -0.001 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