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 1dkz_1_A DATA FIRST_RESID 389 DATA SEQUENCE VLLLDVTPLS LGIETMGGVM TTLIAKNTTI PTKHSQVFST AEDNQSAVSI DATA SEQUENCE HVLQGERKRA ADNKSLGQFN LDGINPAPRG MPQIEVTFDI DADGILHVSA DATA SEQUENCE KDKNSGKEQK ITIKASSGLN EDEIQKMVRD AEANAEADRK FEELVQTRNQ DATA SEQUENCE GDHLLHSTRK QVEEAGDKLP ADDKTAIESA LTALETALKG EDKAAIEAKM DATA SEQUENCE QELAQVSQKL MEIAQ 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 0.004 0.000 1.184 390 L N 0.683 121.908 121.223 0.004 0.000 2.209 390 L HA 0.622 4.962 4.340 -0.000 0.000 0.207 390 L C 0.739 177.612 176.870 0.004 0.000 1.094 390 L CA 1.826 56.668 54.840 0.004 0.000 0.790 390 L CB 0.899 42.960 42.059 0.003 0.000 0.932 390 L HN 0.782 nan 8.230 nan 0.000 0.447 391 L N -1.055 120.171 121.223 0.005 0.000 2.322 391 L HA 0.691 5.031 4.340 -0.000 0.000 0.252 391 L C -1.228 175.646 176.870 0.006 0.000 1.055 391 L CA -0.653 54.190 54.840 0.005 0.000 0.849 391 L CB 1.746 43.808 42.059 0.004 0.000 1.446 391 L HN -0.103 nan 8.230 nan 0.000 0.416 392 L N 0.380 121.607 121.223 0.007 0.000 2.455 392 L HA 0.529 4.869 4.340 -0.000 0.000 0.264 392 L C -1.463 175.412 176.870 0.008 0.000 0.968 392 L CA -0.880 53.965 54.840 0.008 0.000 0.827 392 L CB 2.253 44.317 42.059 0.009 0.000 1.317 392 L HN 0.867 nan 8.230 nan 0.000 0.407 393 D N 2.595 123.000 120.400 0.008 0.000 2.325 393 D HA 0.410 5.050 4.640 -0.000 0.000 0.251 393 D C -0.333 175.972 176.300 0.009 0.000 1.196 393 D CA 0.138 54.143 54.000 0.008 0.000 0.866 393 D CB 1.455 42.259 40.800 0.007 0.000 1.101 393 D HN 0.222 nan 8.370 nan 0.000 0.476 394 V N -0.505 119.415 119.914 0.010 0.000 3.040 394 V HA 0.729 4.849 4.120 -0.000 0.000 0.312 394 V C 0.052 176.154 176.094 0.014 0.000 1.115 394 V CA -1.200 61.108 62.300 0.013 0.000 0.998 394 V CB 1.777 33.608 31.823 0.014 0.000 1.042 394 V HN 0.518 nan 8.190 nan 0.000 0.433 395 T N 0.727 115.292 114.554 0.018 0.000 2.737 395 T HA 0.421 4.771 4.350 -0.000 0.000 0.296 395 T C -1.288 173.424 174.700 0.021 0.000 0.922 395 T CA -1.106 61.007 62.100 0.022 0.000 1.079 395 T CB 1.057 69.944 68.868 0.031 0.000 0.892 395 T HN 0.737 nan 8.240 nan 0.000 0.514 396 P HA 0.037 nan 4.420 nan 0.000 0.217 396 P C 0.216 177.526 177.300 0.016 0.000 1.151 396 P CA 0.617 63.726 63.100 0.015 0.000 0.828 396 P CB 0.358 32.065 31.700 0.012 0.000 0.788 397 L N -1.571 119.664 121.223 0.020 0.000 2.327 397 L HA 0.351 4.691 4.340 -0.000 0.000 0.258 397 L C 0.388 177.274 176.870 0.027 0.000 1.024 397 L CA -1.111 53.741 54.840 0.019 0.000 0.825 397 L CB 1.897 43.966 42.059 0.016 0.000 1.386 397 L HN -0.314 nan 8.230 nan 0.000 0.417 398 S N 1.161 116.873 115.700 0.021 0.000 2.579 398 S HA 0.506 4.976 4.470 -0.000 0.000 0.275 398 S C -0.418 174.200 174.600 0.031 0.000 1.345 398 S CA -0.311 57.902 58.200 0.021 0.000 1.031 398 S CB 0.361 63.565 63.200 0.007 0.000 0.892 398 S HN 0.249 nan 8.310 nan 0.000 0.529 399 L N 1.803 123.046 121.223 0.034 0.000 2.385 399 L HA 0.809 5.149 4.340 -0.000 0.000 0.273 399 L C 0.560 177.370 176.870 -0.100 0.000 0.990 399 L CA -0.350 54.547 54.840 0.095 0.000 0.821 399 L CB 1.942 44.154 42.059 0.256 0.000 1.279 399 L HN 0.867 nan 8.230 nan 0.000 0.412 400 G N 2.486 111.252 108.800 -0.057 0.000 2.494 400 G HA2 0.612 4.571 3.960 -0.000 0.000 0.308 400 G HA3 0.612 4.571 3.960 -0.000 0.000 0.308 400 G C -1.655 173.238 174.900 -0.011 0.000 1.263 400 G CA -0.493 44.422 45.100 -0.309 0.000 0.840 400 G HN 0.648 nan 8.290 nan 0.000 0.479 401 I N -2.596 117.925 120.570 -0.082 0.000 3.145 401 I HA 0.804 4.974 4.170 -0.000 0.000 0.313 401 I C -0.625 175.426 176.117 -0.110 0.000 1.122 401 I CA -1.071 60.193 61.300 -0.059 0.000 0.987 401 I CB 2.554 40.485 38.000 -0.115 0.000 1.236 401 I HN 0.556 nan 8.210 nan 0.000 0.453 402 E N 2.121 122.262 120.200 -0.099 0.000 2.229 402 E HA 0.388 4.738 4.350 -0.000 0.000 0.283 402 E C -0.789 175.771 176.600 -0.066 0.000 1.030 402 E CA -0.418 55.954 56.400 -0.047 0.000 0.836 402 E CB 1.046 30.767 29.700 0.036 0.000 1.068 402 E HN 0.776 nan 8.360 nan 0.000 0.401 403 T N 1.220 115.758 114.554 -0.026 0.000 2.949 403 T HA 0.315 4.665 4.350 -0.000 0.000 0.287 403 T C 0.509 175.224 174.700 0.025 0.000 1.034 403 T CA -1.011 61.081 62.100 -0.013 0.000 1.018 403 T CB 1.030 69.924 68.868 0.044 0.000 1.135 403 T HN 0.630 nan 8.240 nan 0.000 0.532 404 M N 1.595 121.210 119.600 0.025 0.000 2.286 404 M HA 0.274 4.754 4.480 -0.000 0.000 0.365 404 M C 1.194 177.508 176.300 0.023 0.000 1.443 404 M CA 2.282 57.596 55.300 0.023 0.000 0.951 404 M CB -0.862 31.748 32.600 0.016 0.000 1.961 404 M HN 1.327 nan 8.290 nan 0.000 0.468 405 G N 2.423 111.244 108.800 0.036 0.000 2.184 405 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.206 405 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.206 405 G C 0.688 175.674 174.900 0.144 0.000 0.995 405 G CA 0.039 45.160 45.100 0.036 0.000 0.651 405 G HN 1.881 nan 8.290 nan 0.000 0.511 406 G N -1.473 107.416 108.800 0.148 0.000 2.221 406 G HA2 0.119 4.079 3.960 -0.000 0.000 0.265 406 G HA3 0.119 4.079 3.960 -0.000 0.000 0.265 406 G C 0.569 175.653 174.900 0.307 0.000 1.041 406 G CA 0.989 46.210 45.100 0.203 0.000 0.807 406 G HN 1.966 nan 8.290 nan 0.000 0.502 407 V N 0.455 120.512 119.914 0.238 0.000 2.630 407 V HA 0.816 4.936 4.120 -0.000 0.000 0.305 407 V C 0.688 176.859 176.094 0.127 0.000 1.046 407 V CA -0.750 61.714 62.300 0.273 0.000 0.934 407 V CB 1.762 33.678 31.823 0.155 0.000 1.003 407 V HN 0.517 nan 8.190 nan 0.000 0.451 408 M N 5.190 124.853 119.600 0.106 0.000 2.146 408 M HA 0.392 4.872 4.480 -0.000 0.000 0.357 408 M C -0.573 175.744 176.300 0.029 0.000 1.261 408 M CA 0.197 55.514 55.300 0.030 0.000 1.106 408 M CB 0.841 33.443 32.600 0.003 0.000 1.612 408 M HN 0.724 nan 8.290 nan 0.000 0.470 409 T N 4.037 118.595 114.554 0.006 0.000 2.756 409 T HA 0.300 4.650 4.350 -0.000 0.000 0.290 409 T C -0.311 174.373 174.700 -0.027 0.000 0.985 409 T CA -0.414 61.702 62.100 0.028 0.000 0.955 409 T CB 0.937 69.872 68.868 0.112 0.000 0.930 409 T HN 0.671 nan 8.240 nan 0.000 0.451 410 T N 5.046 119.580 114.554 -0.032 0.000 2.851 410 T HA 0.202 4.552 4.350 -0.000 0.000 0.298 410 T C 0.990 175.615 174.700 -0.124 0.000 0.977 410 T CA -0.616 61.433 62.100 -0.085 0.000 1.126 410 T CB 0.575 69.418 68.868 -0.042 0.000 0.916 410 T HN 0.274 nan 8.240 nan 0.000 0.529 411 L N 2.515 123.564 121.223 -0.290 0.000 2.362 411 L HA 0.436 4.776 4.340 -0.000 0.000 0.204 411 L C 0.530 177.364 176.870 -0.061 0.000 1.060 411 L CA 1.035 55.692 54.840 -0.306 0.000 0.827 411 L CB 0.047 41.563 42.059 -0.904 0.000 1.027 411 L HN 0.590 nan 8.230 nan 0.000 0.474 412 I N 0.121 120.650 120.570 -0.068 0.000 2.439 412 I HA 0.340 4.510 4.170 -0.000 0.000 0.285 412 I C 0.151 176.307 176.117 0.065 0.000 1.021 412 I CA -0.489 60.880 61.300 0.115 0.000 1.091 412 I CB 1.894 39.942 38.000 0.079 0.000 1.242 412 I HN -0.059 nan 8.210 nan 0.000 0.439 413 A N 6.369 129.242 122.820 0.089 0.000 2.406 413 A HA 0.213 4.533 4.320 -0.000 0.000 0.243 413 A C 0.305 177.917 177.584 0.046 0.000 1.082 413 A CA -0.230 51.837 52.037 0.050 0.000 0.786 413 A CB 0.363 19.389 19.000 0.044 0.000 1.029 413 A HN 0.798 nan 8.150 nan 0.000 0.495 414 K N 0.782 121.201 120.400 0.031 0.000 2.469 414 K HA -0.036 4.284 4.320 -0.000 0.000 0.274 414 K C 0.014 176.631 176.600 0.028 0.000 0.983 414 K CA 1.037 57.340 56.287 0.026 0.000 0.974 414 K CB -0.289 32.222 32.500 0.019 0.000 0.913 414 K HN 0.797 nan 8.250 nan 0.000 0.493 415 N N 0.946 119.661 118.700 0.025 0.000 2.754 415 N HA -0.168 4.572 4.740 -0.000 0.000 0.248 415 N C -1.366 174.161 175.510 0.029 0.000 1.093 415 N CA 0.862 53.926 53.050 0.023 0.000 0.699 415 N CB -0.927 37.571 38.487 0.019 0.000 1.016 415 N HN 0.555 nan 8.380 nan 0.000 0.552 416 T N 0.394 114.969 114.554 0.035 0.000 2.875 416 T HA 0.402 4.752 4.350 -0.000 0.000 0.284 416 T C 0.795 175.510 174.700 0.025 0.000 0.995 416 T CA -0.433 61.691 62.100 0.041 0.000 1.060 416 T CB 1.193 70.095 68.868 0.057 0.000 0.967 416 T HN 0.236 nan 8.240 nan 0.000 0.476 417 T N 1.391 115.959 114.554 0.023 0.000 2.856 417 T HA 0.623 4.973 4.350 -0.000 0.000 0.292 417 T C 0.327 175.031 174.700 0.006 0.000 0.980 417 T CA -0.929 61.180 62.100 0.015 0.000 1.091 417 T CB -0.006 68.872 68.868 0.017 0.000 0.936 417 T HN 0.595 nan 8.240 nan 0.000 0.503 418 I N 0.390 120.962 120.570 0.004 0.000 2.707 418 I HA 0.666 4.836 4.170 -0.000 0.000 0.309 418 I C -2.266 173.853 176.117 0.004 0.000 1.001 418 I CA -3.112 58.187 61.300 -0.001 0.000 1.129 418 I CB 1.350 39.351 38.000 0.003 0.000 1.308 418 I HN 0.422 nan 8.210 nan 0.000 0.466 419 P HA 0.154 nan 4.420 nan 0.000 0.271 419 P C -0.534 176.755 177.300 -0.018 0.000 1.218 419 P CA 0.174 63.274 63.100 -0.001 0.000 0.780 419 P CB 1.319 33.022 31.700 0.005 0.000 0.901 420 T N 0.316 114.844 114.554 -0.044 0.000 2.932 420 T HA 0.439 4.789 4.350 -0.000 0.000 0.318 420 T C -1.722 172.895 174.700 -0.138 0.000 1.265 420 T CA -0.787 61.242 62.100 -0.118 0.000 1.036 420 T CB 1.316 70.058 68.868 -0.210 0.000 1.209 420 T HN 0.557 nan 8.240 nan 0.000 0.484 421 K N 3.015 123.327 120.400 -0.147 0.000 2.541 421 K HA 0.526 4.846 4.320 -0.000 0.000 0.250 421 K C -1.466 175.179 176.600 0.075 0.000 0.950 421 K CA -0.604 55.665 56.287 -0.030 0.000 0.805 421 K CB 0.966 33.490 32.500 0.040 0.000 1.166 421 K HN 0.845 nan 8.250 nan 0.000 0.430 422 H N 0.570 119.709 119.070 0.116 0.000 2.821 422 H HA 0.507 5.063 4.556 -0.000 0.000 0.373 422 H C -0.947 174.452 175.328 0.119 0.000 1.165 422 H CA -1.230 54.869 56.048 0.086 0.000 1.154 422 H CB 2.418 32.209 29.762 0.049 0.000 1.765 422 H HN 0.464 nan 8.280 nan 0.000 0.549 423 S N 1.045 116.872 115.700 0.211 0.000 2.618 423 S HA 0.382 4.852 4.470 -0.000 0.000 0.277 423 S C -1.375 173.275 174.600 0.083 0.000 1.138 423 S CA -0.879 57.423 58.200 0.169 0.000 0.844 423 S CB 2.850 66.133 63.200 0.138 0.000 1.127 423 S HN 0.649 nan 8.310 nan 0.000 0.474 424 Q N 0.786 120.635 119.800 0.083 0.000 2.426 424 Q HA 0.568 4.908 4.340 -0.000 0.000 0.278 424 Q C -2.194 173.689 176.000 -0.195 0.000 1.007 424 Q CA -0.558 55.173 55.803 -0.120 0.000 0.850 424 Q CB 1.629 30.230 28.738 -0.227 0.000 1.427 424 Q HN 0.506 nan 8.270 nan 0.000 0.391 425 V N 4.066 123.778 119.914 -0.338 0.000 2.439 425 V HA 0.556 4.676 4.120 -0.000 0.000 0.282 425 V C -0.659 175.122 176.094 -0.522 0.000 1.039 425 V CA -0.063 62.097 62.300 -0.233 0.000 0.913 425 V CB 0.680 32.437 31.823 -0.111 0.000 0.983 425 V HN 0.607 nan 8.190 nan 0.000 0.460 426 F N 1.738 121.698 119.950 0.017 0.000 2.661 426 F HA 0.802 5.329 4.527 -0.000 0.000 0.347 426 F C 0.578 176.381 175.800 0.005 0.000 1.086 426 F CA -0.521 57.483 58.000 0.007 0.000 1.016 426 F CB 1.990 40.996 39.000 0.010 0.000 1.368 426 F HN 0.479 nan 8.300 nan 0.000 0.505 427 S N -1.354 114.469 115.700 0.206 0.000 2.776 427 S HA 0.570 5.040 4.470 -0.000 0.000 0.292 427 S C -1.150 173.500 174.600 0.083 0.000 1.187 427 S CA -0.606 57.657 58.200 0.106 0.000 0.834 427 S CB 1.135 64.367 63.200 0.053 0.000 1.199 427 S HN 0.756 nan 8.310 nan 0.000 0.514 428 T N 0.397 114.978 114.554 0.045 0.000 2.910 428 T HA 0.634 4.984 4.350 -0.000 0.000 0.293 428 T C 1.044 175.746 174.700 0.003 0.000 1.015 428 T CA -0.077 62.037 62.100 0.024 0.000 1.094 428 T CB 1.187 70.065 68.868 0.018 0.000 0.968 428 T HN 0.793 nan 8.240 nan 0.000 0.521 429 A N 1.211 124.028 122.820 -0.005 0.000 2.072 429 A HA 0.508 4.827 4.320 -0.000 0.000 0.216 429 A C 1.261 178.814 177.584 -0.051 0.000 1.156 429 A CA 0.798 52.819 52.037 -0.026 0.000 0.701 429 A CB -0.734 18.258 19.000 -0.012 0.000 0.816 429 A HN 1.188 nan 8.150 nan 0.000 0.458 430 E N 0.407 120.594 120.200 -0.023 0.000 2.312 430 E HA 0.505 4.855 4.350 -0.000 0.000 0.267 430 E C -1.566 175.050 176.600 0.026 0.000 0.894 430 E CA -0.847 55.552 56.400 -0.001 0.000 0.773 430 E CB 0.489 30.199 29.700 0.018 0.000 1.241 430 E HN 0.256 nan 8.360 nan 0.000 0.432 431 D N 1.447 121.894 120.400 0.078 0.000 2.455 431 D HA 0.149 4.789 4.640 -0.000 0.000 0.241 431 D C 0.523 176.856 176.300 0.055 0.000 1.138 431 D CA 0.907 54.962 54.000 0.092 0.000 0.877 431 D CB 0.903 41.786 40.800 0.138 0.000 1.187 431 D HN 0.719 nan 8.370 nan 0.000 0.451 432 N N 0.944 119.670 118.700 0.044 0.000 2.741 432 N HA -0.250 4.490 4.740 -0.000 0.000 0.251 432 N C -0.406 175.119 175.510 0.025 0.000 1.112 432 N CA 0.636 53.705 53.050 0.031 0.000 0.750 432 N CB -0.943 37.561 38.487 0.029 0.000 1.119 432 N HN 0.587 nan 8.380 nan 0.000 0.561 433 Q N 0.024 119.839 119.800 0.024 0.000 2.289 433 Q HA 0.194 4.534 4.340 -0.000 0.000 0.273 433 Q C 1.128 177.137 176.000 0.016 0.000 1.029 433 Q CA 0.729 56.543 55.803 0.017 0.000 0.896 433 Q CB 0.423 29.169 28.738 0.013 0.000 1.182 433 Q HN 0.467 nan 8.270 nan 0.000 0.385 434 S N 2.188 117.896 115.700 0.013 0.000 2.535 434 S HA 0.435 4.905 4.470 -0.000 0.000 0.214 434 S C 0.131 174.738 174.600 0.012 0.000 0.980 434 S CA 0.082 58.290 58.200 0.014 0.000 0.907 434 S CB 0.653 63.861 63.200 0.013 0.000 0.790 434 S HN 0.618 nan 8.310 nan 0.000 0.510 435 A N 0.719 123.542 122.820 0.006 0.000 2.612 435 A HA 0.701 5.021 4.320 -0.000 0.000 0.293 435 A C -0.918 176.656 177.584 -0.017 0.000 1.075 435 A CA -0.477 51.559 52.037 -0.002 0.000 0.680 435 A CB 1.314 20.312 19.000 -0.004 0.000 1.279 435 A HN 1.040 nan 8.150 nan 0.000 0.411 436 V N -1.145 118.748 119.914 -0.035 0.000 2.735 436 V HA 0.890 5.010 4.120 -0.000 0.000 0.310 436 V C -0.218 175.800 176.094 -0.126 0.000 1.061 436 V CA -0.604 61.658 62.300 -0.064 0.000 0.913 436 V CB 1.621 33.412 31.823 -0.054 0.000 1.005 436 V HN 0.862 nan 8.190 nan 0.000 0.428 437 S N 5.067 120.681 115.700 -0.142 0.000 2.442 437 S HA 0.681 5.151 4.470 -0.000 0.000 0.297 437 S C -0.371 174.069 174.600 -0.267 0.000 1.131 437 S CA -0.474 57.604 58.200 -0.203 0.000 1.092 437 S CB 1.026 64.146 63.200 -0.133 0.000 0.998 437 S HN 0.635 nan 8.310 nan 0.000 0.478 438 I N 3.756 124.040 120.570 -0.477 0.000 2.306 438 I HA 0.189 4.359 4.170 -0.000 0.000 0.288 438 I C 0.323 176.313 176.117 -0.212 0.000 1.036 438 I CA -0.098 60.925 61.300 -0.462 0.000 1.221 438 I CB 0.266 37.725 38.000 -0.900 0.000 1.385 438 I HN 0.762 nan 8.210 nan 0.000 0.472 439 H N 6.366 125.340 119.070 -0.160 0.000 2.661 439 H HA 0.429 4.985 4.556 -0.000 0.000 0.290 439 H C -0.905 174.433 175.328 0.017 0.000 1.082 439 H CA -0.689 55.323 56.048 -0.060 0.000 1.234 439 H CB 1.246 30.977 29.762 -0.052 0.000 1.387 439 H HN 0.300 nan 8.280 nan 0.000 0.476 440 V N 7.390 127.384 119.914 0.133 0.000 2.572 440 V HA 0.089 4.209 4.120 -0.000 0.000 0.291 440 V C 0.276 176.343 176.094 -0.044 0.000 1.039 440 V CA 0.000 62.362 62.300 0.104 0.000 1.055 440 V CB 0.751 32.632 31.823 0.097 0.000 0.969 440 V HN 0.592 nan 8.190 nan 0.000 0.482 441 L N 4.594 125.815 121.223 -0.004 0.000 2.388 441 L HA 0.631 4.971 4.340 -0.000 0.000 0.264 441 L C -0.436 176.448 176.870 0.023 0.000 0.998 441 L CA -0.448 54.348 54.840 -0.074 0.000 0.817 441 L CB 2.090 44.054 42.059 -0.158 0.000 1.338 441 L HN 0.614 nan 8.230 nan 0.000 0.414 442 Q N 1.407 121.211 119.800 0.006 0.000 2.321 442 Q HA 0.738 5.078 4.340 -0.000 0.000 0.270 442 Q C -0.732 175.270 176.000 0.004 0.000 1.032 442 Q CA -0.358 55.460 55.803 0.025 0.000 0.784 442 Q CB 2.400 31.156 28.738 0.029 0.000 1.264 442 Q HN 0.869 nan 8.270 nan 0.000 0.448 443 G N 2.130 110.934 108.800 0.006 0.000 2.356 443 G HA2 0.008 3.968 3.960 -0.000 0.000 0.300 443 G HA3 0.008 3.968 3.960 -0.000 0.000 0.300 443 G C -0.778 174.122 174.900 -0.000 0.000 1.331 443 G CA -0.535 44.565 45.100 -0.001 0.000 0.905 443 G HN 0.500 nan 8.290 nan 0.000 0.587 444 E N -0.201 119.998 120.200 -0.001 0.000 2.526 444 E HA 0.132 4.482 4.350 -0.000 0.000 0.208 444 E C 0.735 177.338 176.600 0.004 0.000 0.997 444 E CA -0.142 56.260 56.400 0.003 0.000 0.961 444 E CB 0.579 30.281 29.700 0.005 0.000 1.030 444 E HN 0.346 nan 8.360 nan 0.000 0.483 445 R N 1.092 121.589 120.500 -0.004 0.000 2.531 445 R HA 0.218 4.558 4.340 -0.000 0.000 0.273 445 R C 1.249 177.558 176.300 0.016 0.000 1.070 445 R CA -0.293 55.803 56.100 -0.007 0.000 1.112 445 R CB 0.763 31.040 30.300 -0.038 0.000 1.049 445 R HN -0.160 nan 8.270 nan 0.000 0.508 446 K N 1.299 121.728 120.400 0.049 0.000 2.186 446 K HA 0.010 4.330 4.320 -0.000 0.000 0.202 446 K C 0.831 177.546 176.600 0.192 0.000 1.052 446 K CA 0.563 56.943 56.287 0.154 0.000 0.965 446 K CB 0.113 32.770 32.500 0.261 0.000 0.746 446 K HN 0.353 nan 8.250 nan 0.000 0.457 447 R N 0.945 121.387 120.500 -0.097 0.000 2.267 447 R HA 0.204 4.544 4.340 -0.000 0.000 0.319 447 R C 1.010 177.238 176.300 -0.119 0.000 1.067 447 R CA -0.014 55.875 56.100 -0.353 0.000 0.936 447 R CB 0.896 30.748 30.300 -0.746 0.000 1.006 447 R HN 0.051 nan 8.270 nan 0.000 0.452 448 A N 4.341 127.147 122.820 -0.023 0.000 1.948 448 A HA -0.242 4.078 4.320 -0.000 0.000 0.220 448 A C 2.021 179.578 177.584 -0.043 0.000 1.177 448 A CA 2.016 54.036 52.037 -0.027 0.000 0.636 448 A CB -0.576 18.431 19.000 0.012 0.000 0.815 448 A HN 0.866 nan 8.150 nan 0.000 0.449 449 A N -0.466 122.327 122.820 -0.044 0.000 2.070 449 A HA -0.122 4.198 4.320 -0.000 0.000 0.220 449 A C 1.384 178.940 177.584 -0.047 0.000 1.159 449 A CA 1.655 53.676 52.037 -0.026 0.000 0.656 449 A CB -0.378 18.596 19.000 -0.043 0.000 0.800 449 A HN 0.451 nan 8.150 nan 0.000 0.453 450 D N 0.182 120.533 120.400 -0.083 0.000 2.340 450 D HA 0.057 4.697 4.640 -0.000 0.000 0.220 450 D C 0.028 176.300 176.300 -0.047 0.000 1.039 450 D CA 0.127 54.084 54.000 -0.071 0.000 0.866 450 D CB -0.015 40.725 40.800 -0.100 0.000 0.913 450 D HN 0.400 nan 8.370 nan 0.000 0.523 451 N N 0.729 119.403 118.700 -0.044 0.000 2.483 451 N HA 0.167 4.907 4.740 -0.000 0.000 0.285 451 N C 0.001 175.495 175.510 -0.026 0.000 1.210 451 N CA -0.578 52.451 53.050 -0.036 0.000 0.931 451 N CB 1.491 39.949 38.487 -0.049 0.000 1.220 451 N HN -0.186 nan 8.380 nan 0.000 0.542 452 K N 0.451 120.840 120.400 -0.017 0.000 2.312 452 K HA 0.129 4.449 4.320 -0.000 0.000 0.287 452 K C -0.365 176.233 176.600 -0.005 0.000 1.062 452 K CA -0.113 56.173 56.287 -0.002 0.000 0.934 452 K CB 0.312 32.814 32.500 0.004 0.000 1.027 452 K HN 0.384 nan 8.250 nan 0.000 0.478 453 S N 5.102 120.821 115.700 0.033 0.000 2.474 453 S HA 0.211 4.681 4.470 -0.000 0.000 0.276 453 S C 0.747 175.394 174.600 0.080 0.000 1.227 453 S CA -0.625 57.625 58.200 0.083 0.000 1.050 453 S CB 0.057 63.428 63.200 0.284 0.000 0.939 453 S HN 0.706 nan 8.310 nan 0.000 0.490 454 L N 4.869 126.131 121.223 0.065 0.000 2.529 454 L HA 0.403 4.743 4.340 -0.000 0.000 0.223 454 L C 1.297 178.211 176.870 0.073 0.000 1.113 454 L CA 0.340 55.212 54.840 0.052 0.000 0.861 454 L CB -0.441 41.635 42.059 0.029 0.000 1.012 454 L HN 0.922 nan 8.230 nan 0.000 0.461 455 G N 0.169 109.054 108.800 0.141 0.000 2.361 455 G HA2 0.187 4.147 3.960 -0.000 0.000 0.331 455 G HA3 0.187 4.147 3.960 -0.000 0.000 0.331 455 G C -1.830 173.202 174.900 0.220 0.000 1.324 455 G CA -0.488 44.697 45.100 0.142 0.000 0.984 455 G HN 0.122 nan 8.290 nan 0.000 0.586 456 Q N -1.498 118.406 119.800 0.174 0.000 2.522 456 Q HA 0.834 5.174 4.340 -0.000 0.000 0.285 456 Q C -1.327 174.807 176.000 0.223 0.000 0.982 456 Q CA -1.152 54.746 55.803 0.157 0.000 0.805 456 Q CB 2.563 31.296 28.738 -0.009 0.000 1.457 456 Q HN 1.962 nan 8.270 nan 0.000 0.394 457 F N -1.346 118.603 119.950 -0.002 0.000 2.713 457 F HA 0.634 5.161 4.527 -0.000 0.000 0.311 457 F C -1.849 173.948 175.800 -0.005 0.000 1.141 457 F CA -0.979 57.015 58.000 -0.009 0.000 0.939 457 F CB 1.319 40.313 39.000 -0.011 0.000 1.325 457 F HN 0.671 nan 8.300 nan 0.000 0.453 458 N N 0.524 119.237 118.700 0.022 0.000 2.384 458 N HA 0.691 5.431 4.740 -0.000 0.000 0.301 458 N C -2.059 173.488 175.510 0.061 0.000 1.133 458 N CA -0.975 52.033 53.050 -0.071 0.000 0.853 458 N CB 2.384 40.864 38.487 -0.013 0.000 1.241 458 N HN 0.700 nan 8.380 nan 0.000 0.502 459 L N 1.881 123.105 121.223 0.002 0.000 2.343 459 L HA 0.480 4.820 4.340 -0.000 0.000 0.278 459 L C -1.106 175.786 176.870 0.038 0.000 0.996 459 L CA -0.504 54.380 54.840 0.074 0.000 0.831 459 L CB 0.582 42.688 42.059 0.079 0.000 1.232 459 L HN 0.665 nan 8.230 nan 0.000 0.413 460 D N 2.872 123.300 120.400 0.046 0.000 2.616 460 D HA 0.699 5.339 4.640 -0.000 0.000 0.260 460 D C 0.721 177.041 176.300 0.034 0.000 1.158 460 D CA -0.114 53.905 54.000 0.031 0.000 1.085 460 D CB 1.134 41.950 40.800 0.026 0.000 1.222 460 D HN 0.832 nan 8.370 nan 0.000 0.626 461 G N -1.012 107.804 108.800 0.027 0.000 2.143 461 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.249 461 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.249 461 G C 0.201 175.117 174.900 0.026 0.000 0.981 461 G CA 0.155 45.271 45.100 0.026 0.000 0.665 461 G HN 0.547 nan 8.290 nan 0.000 0.528 462 I N 1.444 122.029 120.570 0.026 0.000 2.517 462 I HA 0.101 4.271 4.170 -0.000 0.000 0.285 462 I C 0.866 176.997 176.117 0.024 0.000 1.106 462 I CA -0.244 61.072 61.300 0.027 0.000 1.402 462 I CB 0.249 38.265 38.000 0.027 0.000 1.399 462 I HN 0.183 nan 8.210 nan 0.000 0.535 463 N N 8.057 126.772 118.700 0.024 0.000 2.482 463 N HA 0.162 4.902 4.740 -0.000 0.000 0.260 463 N C -2.268 173.255 175.510 0.022 0.000 1.236 463 N CA -0.980 52.083 53.050 0.021 0.000 0.938 463 N CB 0.242 38.742 38.487 0.021 0.000 1.128 463 N HN 0.431 nan 8.380 nan 0.000 0.448 464 P HA 0.046 nan 4.420 nan 0.000 0.261 464 P C -1.343 175.972 177.300 0.024 0.000 1.183 464 P CA 0.249 63.362 63.100 0.022 0.000 0.761 464 P CB 0.491 32.203 31.700 0.019 0.000 0.785 465 A N 4.567 127.404 122.820 0.029 0.000 2.608 465 A HA 0.657 4.977 4.320 -0.000 0.000 0.292 465 A C -3.052 174.557 177.584 0.043 0.000 1.066 465 A CA -1.478 50.578 52.037 0.033 0.000 0.676 465 A CB 0.682 19.700 19.000 0.030 0.000 1.277 465 A HN 0.232 nan 8.150 nan 0.000 0.413 466 P HA 0.174 nan 4.420 nan 0.000 0.269 466 P C -0.357 176.979 177.300 0.061 0.000 1.215 466 P CA -0.366 62.780 63.100 0.077 0.000 0.780 466 P CB 0.395 32.144 31.700 0.082 0.000 0.898 467 R N 2.281 122.816 120.500 0.058 0.000 2.640 467 R HA 0.134 4.474 4.340 -0.000 0.000 0.270 467 R C 0.913 177.202 176.300 -0.019 0.000 1.024 467 R CA 1.194 57.282 56.100 -0.019 0.000 1.085 467 R CB -1.204 29.006 30.300 -0.149 0.000 0.963 467 R HN 0.812 nan 8.270 nan 0.000 0.426 468 G N 3.391 112.186 108.800 -0.009 0.000 2.176 468 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.253 468 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.253 468 G C 0.710 175.620 174.900 0.017 0.000 0.979 468 G CA 0.418 45.520 45.100 0.004 0.000 0.641 468 G HN 0.532 nan 8.290 nan 0.000 0.530 469 M N -0.052 119.562 119.600 0.023 0.000 2.429 469 M HA 0.171 4.651 4.480 -0.000 0.000 0.265 469 M C -1.452 174.863 176.300 0.025 0.000 1.120 469 M CA 0.460 55.775 55.300 0.025 0.000 1.173 469 M CB -1.923 30.694 32.600 0.029 0.000 1.343 469 M HN 0.069 nan 8.290 nan 0.000 0.464 470 P HA 0.037 nan 4.420 nan 0.000 0.268 470 P C -0.756 176.568 177.300 0.040 0.000 1.208 470 P CA 0.424 63.544 63.100 0.035 0.000 0.777 470 P CB 0.300 32.023 31.700 0.038 0.000 0.875 471 Q N 1.889 121.714 119.800 0.042 0.000 2.413 471 Q HA 0.380 4.720 4.340 -0.000 0.000 0.258 471 Q C -0.799 175.242 176.000 0.070 0.000 1.037 471 Q CA -0.412 55.418 55.803 0.045 0.000 0.764 471 Q CB 0.924 29.680 28.738 0.029 0.000 1.217 471 Q HN 0.304 nan 8.270 nan 0.000 0.490 472 I N 2.386 123.020 120.570 0.105 0.000 2.337 472 I HA 0.192 4.362 4.170 -0.000 0.000 0.285 472 I C 0.262 176.497 176.117 0.197 0.000 1.041 472 I CA -0.354 61.031 61.300 0.141 0.000 1.199 472 I CB 1.001 39.091 38.000 0.151 0.000 1.370 472 I HN 0.615 nan 8.210 nan 0.000 0.470 473 E N 6.067 126.362 120.200 0.159 0.000 2.194 473 E HA 0.389 4.739 4.350 -0.000 0.000 0.284 473 E C -1.271 175.473 176.600 0.239 0.000 1.035 473 E CA -0.359 56.145 56.400 0.173 0.000 0.836 473 E CB 1.268 31.036 29.700 0.113 0.000 1.070 473 E HN 0.349 nan 8.360 nan 0.000 0.401 474 V N 4.536 124.655 119.914 0.342 0.000 2.417 474 V HA 0.307 4.427 4.120 -0.000 0.000 0.291 474 V C -0.155 176.167 176.094 0.381 0.000 1.024 474 V CA -0.579 61.949 62.300 0.380 0.000 0.861 474 V CB 1.842 33.932 31.823 0.446 0.000 0.985 474 V HN 0.721 nan 8.190 nan 0.000 0.436 475 T N 5.461 120.225 114.554 0.350 0.000 2.824 475 T HA 0.624 4.974 4.350 -0.000 0.000 0.282 475 T C -0.910 174.038 174.700 0.415 0.000 0.993 475 T CA -0.199 62.102 62.100 0.334 0.000 0.967 475 T CB 0.936 69.924 68.868 0.200 0.000 0.960 475 T HN 0.271 nan 8.240 nan 0.000 0.441 476 F N 2.582 122.605 119.950 0.123 0.000 2.426 476 F HA 0.482 5.009 4.527 -0.000 0.000 0.348 476 F C 0.199 176.032 175.800 0.055 0.000 1.124 476 F CA -1.536 56.519 58.000 0.092 0.000 1.008 476 F CB 1.448 40.500 39.000 0.085 0.000 1.139 476 F HN 0.470 nan 8.300 nan 0.000 0.452 477 D N 4.699 125.190 120.400 0.152 0.000 2.505 477 D HA 0.439 5.079 4.640 -0.000 0.000 0.250 477 D C -1.053 175.325 176.300 0.130 0.000 1.164 477 D CA -0.152 53.915 54.000 0.112 0.000 0.870 477 D CB 0.769 41.620 40.800 0.084 0.000 1.160 477 D HN 0.346 nan 8.370 nan 0.000 0.549 478 I N 3.589 124.206 120.570 0.079 0.000 2.321 478 I HA 0.276 4.446 4.170 -0.000 0.000 0.291 478 I C 0.153 176.310 176.117 0.066 0.000 0.998 478 I CA -0.953 60.390 61.300 0.071 0.000 1.227 478 I CB 1.207 39.226 38.000 0.032 0.000 1.368 478 I HN 0.400 nan 8.210 nan 0.000 0.466 479 D N 5.349 125.810 120.400 0.102 0.000 2.451 479 D HA 0.300 4.940 4.640 -0.000 0.000 0.259 479 D C 1.142 177.466 176.300 0.040 0.000 1.201 479 D CA -0.624 53.416 54.000 0.068 0.000 1.028 479 D CB 0.852 41.709 40.800 0.095 0.000 1.095 479 D HN 0.469 nan 8.370 nan 0.000 0.539 480 A N -0.084 122.753 122.820 0.027 0.000 1.948 480 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 480 A C 1.504 179.098 177.584 0.018 0.000 1.177 480 A CA 1.751 53.798 52.037 0.018 0.000 0.636 480 A CB -0.745 18.262 19.000 0.012 0.000 0.815 480 A HN 0.584 nan 8.150 nan 0.000 0.449 481 D N -1.325 119.090 120.400 0.024 0.000 2.371 481 D HA 0.191 4.831 4.640 -0.000 0.000 0.221 481 D C 1.427 177.733 176.300 0.009 0.000 0.986 481 D CA 1.174 55.185 54.000 0.017 0.000 0.899 481 D CB -0.163 40.650 40.800 0.023 0.000 0.902 481 D HN 0.670 nan 8.370 nan 0.000 0.530 482 G N 0.917 109.724 108.800 0.013 0.000 2.141 482 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.242 482 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.242 482 G C 0.281 175.167 174.900 -0.023 0.000 0.982 482 G CA -0.189 44.911 45.100 -0.000 0.000 0.662 482 G HN 0.353 nan 8.290 nan 0.000 0.527 483 I N 0.766 121.318 120.570 -0.030 0.000 2.371 483 I HA 0.420 4.590 4.170 -0.000 0.000 0.290 483 I C 0.496 176.492 176.117 -0.202 0.000 1.028 483 I CA -0.870 60.349 61.300 -0.136 0.000 1.345 483 I CB 1.257 39.163 38.000 -0.156 0.000 1.407 483 I HN 0.113 nan 8.210 nan 0.000 0.501 484 L N 7.893 128.961 121.223 -0.258 0.000 2.265 484 L HA 0.332 4.672 4.340 -0.000 0.000 0.288 484 L C -0.578 176.057 176.870 -0.391 0.000 1.058 484 L CA 0.133 54.842 54.840 -0.217 0.000 0.809 484 L CB 0.139 42.111 42.059 -0.146 0.000 1.179 484 L HN 0.438 nan 8.230 nan 0.000 0.429 485 H N 5.351 124.343 119.070 -0.129 0.000 2.595 485 H HA 0.413 4.969 4.556 -0.000 0.000 0.313 485 H C -0.922 174.281 175.328 -0.207 0.000 1.023 485 H CA -0.668 55.289 56.048 -0.150 0.000 1.218 485 H CB 1.526 31.230 29.762 -0.096 0.000 1.403 485 H HN 0.375 nan 8.280 nan 0.000 0.477 486 V N 3.707 123.495 119.914 -0.211 0.000 2.398 486 V HA 0.238 4.358 4.120 -0.000 0.000 0.286 486 V C 0.268 176.306 176.094 -0.094 0.000 1.026 486 V CA -0.537 61.604 62.300 -0.264 0.000 0.868 486 V CB 1.478 33.032 31.823 -0.448 0.000 0.982 486 V HN 0.852 nan 8.190 nan 0.000 0.443 487 S N 3.724 119.460 115.700 0.061 0.000 2.568 487 S HA 0.941 5.411 4.470 -0.000 0.000 0.293 487 S C -0.611 174.147 174.600 0.264 0.000 1.089 487 S CA -0.485 57.784 58.200 0.116 0.000 0.945 487 S CB 2.260 65.498 63.200 0.062 0.000 1.077 487 S HN 1.286 nan 8.310 nan 0.000 0.485 488 A N 1.914 124.920 122.820 0.309 0.000 2.343 488 A HA 0.786 5.106 4.320 -0.000 0.000 0.308 488 A C -0.630 177.069 177.584 0.191 0.000 1.092 488 A CA -0.761 51.438 52.037 0.269 0.000 0.751 488 A CB 1.256 20.418 19.000 0.270 0.000 1.203 488 A HN 0.875 nan 8.150 nan 0.000 0.452 489 K N 2.413 122.903 120.400 0.150 0.000 2.471 489 K HA 0.297 4.617 4.320 -0.000 0.000 0.252 489 K C -1.651 175.006 176.600 0.095 0.000 0.938 489 K CA -0.554 55.799 56.287 0.110 0.000 0.796 489 K CB 1.567 34.122 32.500 0.091 0.000 1.161 489 K HN 0.718 nan 8.250 nan 0.000 0.425 490 D N 4.106 124.552 120.400 0.078 0.000 2.339 490 D HA 0.093 4.733 4.640 -0.000 0.000 0.241 490 D C 0.387 176.719 176.300 0.053 0.000 1.183 490 D CA 0.125 54.163 54.000 0.064 0.000 0.859 490 D CB 1.226 42.059 40.800 0.055 0.000 1.067 490 D HN 0.521 nan 8.370 nan 0.000 0.484 491 K N 2.943 123.373 120.400 0.049 0.000 2.283 491 K HA -0.153 4.167 4.320 -0.000 0.000 0.202 491 K C 1.458 178.077 176.600 0.031 0.000 1.048 491 K CA 0.693 57.004 56.287 0.039 0.000 0.948 491 K CB 0.151 32.672 32.500 0.035 0.000 0.742 491 K HN 0.389 nan 8.250 nan 0.000 0.458 492 N N 0.775 119.493 118.700 0.031 0.000 2.148 492 N HA -0.136 4.604 4.740 -0.000 0.000 0.186 492 N C 1.633 177.158 175.510 0.025 0.000 1.031 492 N CA 1.961 55.026 53.050 0.026 0.000 0.848 492 N CB 0.001 38.503 38.487 0.026 0.000 1.005 492 N HN 0.034 nan 8.380 nan 0.000 0.427 493 S N -2.136 113.582 115.700 0.029 0.000 2.503 493 S HA 0.287 4.757 4.470 -0.000 0.000 0.217 493 S C 1.643 176.260 174.600 0.028 0.000 0.999 493 S CA 0.368 58.585 58.200 0.027 0.000 0.914 493 S CB -0.212 63.005 63.200 0.029 0.000 0.782 493 S HN 0.645 nan 8.310 nan 0.000 0.520 494 G N 1.412 110.231 108.800 0.032 0.000 2.184 494 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.264 494 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.264 494 G C 0.026 174.948 174.900 0.036 0.000 0.975 494 G CA 0.406 45.526 45.100 0.033 0.000 0.642 494 G HN 0.575 nan 8.290 nan 0.000 0.536 495 K N 0.531 120.955 120.400 0.041 0.000 2.258 495 K HA 0.493 4.813 4.320 -0.000 0.000 0.264 495 K C 0.246 176.881 176.600 0.059 0.000 1.007 495 K CA 0.187 56.501 56.287 0.045 0.000 0.941 495 K CB 0.809 33.336 32.500 0.046 0.000 0.966 495 K HN 0.424 nan 8.250 nan 0.000 0.480 496 E N 1.603 121.839 120.200 0.061 0.000 2.366 496 E HA 0.145 4.495 4.350 -0.000 0.000 0.278 496 E C -1.469 175.178 176.600 0.078 0.000 0.923 496 E CA -0.697 55.749 56.400 0.077 0.000 0.761 496 E CB 1.613 31.346 29.700 0.055 0.000 1.231 496 E HN 0.288 nan 8.360 nan 0.000 0.443 497 Q N 2.139 122.014 119.800 0.126 0.000 2.372 497 Q HA 0.499 4.839 4.340 -0.000 0.000 0.273 497 Q C -1.306 174.620 176.000 -0.125 0.000 1.078 497 Q CA -0.578 55.278 55.803 0.088 0.000 0.806 497 Q CB 2.476 31.396 28.738 0.302 0.000 1.332 497 Q HN 0.488 nan 8.270 nan 0.000 0.435 498 K N 1.191 121.335 120.400 -0.427 0.000 2.443 498 K HA 0.704 5.024 4.320 -0.000 0.000 0.251 498 K C -0.864 175.203 176.600 -0.888 0.000 0.972 498 K CA -0.755 55.151 56.287 -0.635 0.000 0.833 498 K CB 2.697 35.039 32.500 -0.263 0.000 1.317 498 K HN 0.524 nan 8.250 nan 0.000 0.441 499 I N 0.602 120.697 120.570 -0.793 0.000 2.619 499 I HA 0.333 4.503 4.170 -0.000 0.000 0.292 499 I C -1.404 174.536 176.117 -0.295 0.000 1.100 499 I CA -0.251 60.747 61.300 -0.503 0.000 1.043 499 I CB 2.327 40.087 38.000 -0.400 0.000 1.239 499 I HN 0.514 nan 8.210 nan 0.000 0.420 500 T N 7.815 122.237 114.554 -0.220 0.000 2.807 500 T HA 0.590 4.940 4.350 -0.000 0.000 0.279 500 T C -0.437 174.135 174.700 -0.212 0.000 0.993 500 T CA -0.266 61.686 62.100 -0.245 0.000 0.970 500 T CB 1.188 69.938 68.868 -0.196 0.000 0.950 500 T HN 0.308 nan 8.240 nan 0.000 0.441 501 I N 3.229 123.653 120.570 -0.245 0.000 2.382 501 I HA 0.317 4.487 4.170 -0.000 0.000 0.286 501 I C 0.390 176.411 176.117 -0.160 0.000 1.002 501 I CA -0.932 60.270 61.300 -0.163 0.000 1.135 501 I CB 1.456 39.378 38.000 -0.130 0.000 1.288 501 I HN 0.366 nan 8.210 nan 0.000 0.448 502 K N 3.658 123.989 120.400 -0.114 0.000 2.518 502 K HA 0.070 4.390 4.320 -0.000 0.000 0.276 502 K C 1.195 177.753 176.600 -0.070 0.000 0.974 502 K CA 0.139 56.373 56.287 -0.089 0.000 0.986 502 K CB 0.651 33.117 32.500 -0.058 0.000 0.901 502 K HN 0.778 nan 8.250 nan 0.000 0.497 503 A N 1.690 124.476 122.820 -0.057 0.000 2.070 503 A HA -0.147 4.173 4.320 -0.000 0.000 0.220 503 A C 1.890 179.459 177.584 -0.025 0.000 1.159 503 A CA 1.894 53.908 52.037 -0.038 0.000 0.656 503 A CB -0.448 18.536 19.000 -0.027 0.000 0.800 503 A HN 0.747 nan 8.150 nan 0.000 0.453 504 S N -0.744 114.941 115.700 -0.025 0.000 2.558 504 S HA 0.154 4.624 4.470 -0.000 0.000 0.217 504 S C 0.874 175.464 174.600 -0.015 0.000 0.975 504 S CA 0.280 58.470 58.200 -0.017 0.000 0.912 504 S CB -0.212 62.979 63.200 -0.015 0.000 0.776 504 S HN 0.320 nan 8.310 nan 0.000 0.526 505 S N 1.109 116.796 115.700 -0.021 0.000 2.624 505 S HA 0.675 5.145 4.470 -0.000 0.000 0.263 505 S C 0.972 175.567 174.600 -0.008 0.000 1.287 505 S CA 0.041 58.231 58.200 -0.016 0.000 0.990 505 S CB 0.469 63.654 63.200 -0.025 0.000 0.950 505 S HN 1.095 nan 8.310 nan 0.000 0.561 506 G N -0.129 108.670 108.800 -0.002 0.000 2.482 506 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.214 506 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.214 506 G C -1.152 173.751 174.900 0.004 0.000 1.271 506 G CA -0.706 44.397 45.100 0.004 0.000 0.944 506 G HN 0.662 nan 8.290 nan 0.000 0.568 507 L N 1.660 122.886 121.223 0.005 0.000 2.343 507 L HA 0.460 4.800 4.340 -0.000 0.000 0.275 507 L C 0.816 177.687 176.870 0.002 0.000 1.056 507 L CA -0.834 54.008 54.840 0.004 0.000 0.804 507 L CB 1.482 43.543 42.059 0.004 0.000 1.203 507 L HN 0.913 nan 8.230 nan 0.000 0.440 508 N N 0.557 119.258 118.700 0.001 0.000 2.379 508 N HA 0.182 4.922 4.740 -0.000 0.000 0.260 508 N C 0.833 176.344 175.510 0.001 0.000 1.254 508 N CA 0.126 53.176 53.050 0.001 0.000 0.958 508 N CB 0.233 38.721 38.487 -0.000 0.000 1.208 508 N HN 0.615 nan 8.380 nan 0.000 0.532 509 E N -0.047 120.153 120.200 0.001 0.000 2.065 509 E HA -0.289 4.061 4.350 -0.000 0.000 0.201 509 E C 1.205 177.806 176.600 0.002 0.000 1.016 509 E CA 2.258 58.659 56.400 0.002 0.000 0.818 509 E CB -1.310 28.391 29.700 0.002 0.000 0.749 509 E HN 0.755 nan 8.360 nan 0.000 0.453 510 D N 0.110 120.511 120.400 0.001 0.000 2.097 510 D HA -0.107 4.533 4.640 -0.000 0.000 0.195 510 D C 2.011 178.311 176.300 0.000 0.000 0.989 510 D CA 1.406 55.407 54.000 0.001 0.000 0.827 510 D CB -0.515 40.285 40.800 0.000 0.000 0.966 510 D HN 0.689 nan 8.370 nan 0.000 0.456 511 E N 0.294 120.494 120.200 0.000 0.000 2.130 511 E HA -0.162 4.188 4.350 -0.000 0.000 0.196 511 E C 2.307 178.907 176.600 0.001 0.000 0.998 511 E CA 0.564 56.964 56.400 0.000 0.000 0.806 511 E CB -0.090 29.611 29.700 0.000 0.000 0.738 511 E HN 0.348 nan 8.360 nan 0.000 0.459 512 I N 0.748 121.320 120.570 0.002 0.000 2.179 512 I HA -0.325 3.845 4.170 -0.000 0.000 0.242 512 I C 3.070 179.188 176.117 0.002 0.000 1.088 512 I CA 1.692 62.994 61.300 0.003 0.000 1.357 512 I CB -0.764 37.239 38.000 0.004 0.000 1.051 512 I HN 0.206 nan 8.210 nan 0.000 0.409 513 Q N 1.248 121.049 119.800 0.002 0.000 2.124 513 Q HA -0.264 4.076 4.340 -0.000 0.000 0.202 513 Q C 2.243 178.243 176.000 0.001 0.000 0.977 513 Q CA 1.997 57.801 55.803 0.002 0.000 0.850 513 Q CB -0.768 27.971 28.738 0.001 0.000 0.901 513 Q HN 0.478 nan 8.270 nan 0.000 0.429 514 K N -0.799 119.601 120.400 -0.000 0.000 2.057 514 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 514 K C 2.253 178.852 176.600 -0.003 0.000 1.050 514 K CA 1.722 58.008 56.287 -0.002 0.000 0.935 514 K CB -0.166 32.333 32.500 -0.002 0.000 0.715 514 K HN 0.475 nan 8.250 nan 0.000 0.439 515 M N 0.898 120.497 119.600 -0.002 0.000 2.117 515 M HA -0.128 4.352 4.480 -0.000 0.000 0.262 515 M C 1.733 178.032 176.300 -0.002 0.000 1.065 515 M CA 1.498 56.796 55.300 -0.003 0.000 1.114 515 M CB -0.282 32.317 32.600 -0.002 0.000 1.361 515 M HN -0.042 nan 8.290 nan 0.000 0.408 516 V N 0.375 120.289 119.914 0.001 0.000 2.407 516 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 516 V C 2.459 178.554 176.094 0.001 0.000 1.055 516 V CA 2.024 64.326 62.300 0.002 0.000 1.049 516 V CB -0.806 31.019 31.823 0.003 0.000 0.662 516 V HN 0.485 nan 8.190 nan 0.000 0.455 517 R N -0.022 120.478 120.500 0.000 0.000 2.070 517 R HA -0.171 4.169 4.340 -0.000 0.000 0.233 517 R C 2.157 178.456 176.300 -0.001 0.000 1.137 517 R CA 1.947 58.047 56.100 -0.000 0.000 0.945 517 R CB -0.507 29.793 30.300 -0.001 0.000 0.845 517 R HN 0.479 nan 8.270 nan 0.000 0.430 518 D N 0.374 120.771 120.400 -0.004 0.000 2.117 518 D HA -0.124 4.516 4.640 -0.000 0.000 0.197 518 D C 1.782 178.078 176.300 -0.005 0.000 0.987 518 D CA 1.488 55.485 54.000 -0.006 0.000 0.829 518 D CB -0.295 40.499 40.800 -0.010 0.000 0.961 518 D HN 0.266 nan 8.370 nan 0.000 0.460 519 A N 0.774 123.592 122.820 -0.004 0.000 1.908 519 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 519 A C 2.300 179.886 177.584 0.003 0.000 1.181 519 A CA 2.628 54.665 52.037 -0.000 0.000 0.627 519 A CB -0.939 18.062 19.000 0.002 0.000 0.818 519 A HN 0.330 nan 8.150 nan 0.000 0.445 520 E N -0.524 119.678 120.200 0.003 0.000 2.107 520 E HA 0.163 4.512 4.350 -0.000 0.000 0.191 520 E C 2.245 178.847 176.600 0.004 0.000 0.982 520 E CA 1.609 58.012 56.400 0.004 0.000 0.809 520 E CB -1.056 28.646 29.700 0.004 0.000 0.756 520 E HN 0.975 nan 8.360 nan 0.000 0.459 521 A N 1.200 124.022 122.820 0.002 0.000 1.972 521 A HA -0.106 4.214 4.320 -0.000 0.000 0.219 521 A C 1.724 179.309 177.584 0.002 0.000 1.169 521 A CA 1.339 53.377 52.037 0.001 0.000 0.635 521 A CB -0.055 18.945 19.000 -0.001 0.000 0.810 521 A HN 0.448 nan 8.150 nan 0.000 0.446 522 N N -0.322 118.379 118.700 0.002 0.000 2.380 522 N HA 0.330 5.070 4.740 -0.000 0.000 0.255 522 N C 1.078 176.596 175.510 0.013 0.000 1.158 522 N CA 0.647 53.700 53.050 0.004 0.000 0.878 522 N CB 0.695 39.179 38.487 -0.005 0.000 1.138 522 N HN 0.426 nan 8.380 nan 0.000 0.509 523 A N 1.117 123.945 122.820 0.014 0.000 1.933 523 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 523 A C 2.272 179.872 177.584 0.026 0.000 1.175 523 A CA 2.137 54.186 52.037 0.020 0.000 0.628 523 A CB -0.413 18.596 19.000 0.015 0.000 0.814 523 A HN 0.452 nan 8.150 nan 0.000 0.444 524 E N -0.359 119.855 120.200 0.023 0.000 2.046 524 E HA 0.117 4.467 4.350 -0.000 0.000 0.190 524 E C 2.339 178.962 176.600 0.040 0.000 0.982 524 E CA 1.717 58.133 56.400 0.027 0.000 0.800 524 E CB -1.214 28.498 29.700 0.020 0.000 0.756 524 E HN 0.985 nan 8.360 nan 0.000 0.449 525 A N 1.455 124.297 122.820 0.038 0.000 1.940 525 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 525 A C 2.105 179.743 177.584 0.090 0.000 1.176 525 A CA 2.085 54.153 52.037 0.051 0.000 0.631 525 A CB -0.515 18.501 19.000 0.027 0.000 0.814 525 A HN 0.445 nan 8.150 nan 0.000 0.446 526 D N -1.143 119.305 120.400 0.081 0.000 2.144 526 D HA -0.101 4.539 4.640 -0.000 0.000 0.200 526 D C 2.094 178.485 176.300 0.151 0.000 0.978 526 D CA 0.943 55.022 54.000 0.132 0.000 0.833 526 D CB -0.267 40.584 40.800 0.084 0.000 0.961 526 D HN 0.452 nan 8.370 nan 0.000 0.470 527 R N 0.629 121.181 120.500 0.087 0.000 2.075 527 R HA -0.098 4.242 4.340 -0.000 0.000 0.232 527 R C 1.785 178.117 176.300 0.054 0.000 1.126 527 R CA 0.969 57.103 56.100 0.057 0.000 0.963 527 R CB 0.175 30.495 30.300 0.034 0.000 0.858 527 R HN -0.002 nan 8.270 nan 0.000 0.435 528 K N 0.124 120.567 120.400 0.071 0.000 2.026 528 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 528 K C 1.903 178.552 176.600 0.082 0.000 1.048 528 K CA 1.235 57.560 56.287 0.064 0.000 0.929 528 K CB -0.629 31.914 32.500 0.071 0.000 0.713 528 K HN 0.188 nan 8.250 nan 0.000 0.439 529 F N 2.616 122.567 119.950 0.002 0.000 2.134 529 F HA -0.249 4.278 4.527 -0.000 0.000 0.299 529 F C 2.629 178.431 175.800 0.002 0.000 1.097 529 F CA 2.351 60.353 58.000 0.002 0.000 1.264 529 F CB -0.591 38.410 39.000 0.002 0.000 1.001 529 F HN 0.217 nan 8.300 nan 0.000 0.479 530 E N 1.117 121.240 120.200 -0.129 0.000 2.051 530 E HA -0.265 4.085 4.350 -0.000 0.000 0.192 530 E C 1.840 178.315 176.600 -0.208 0.000 0.991 530 E CA 1.587 57.856 56.400 -0.218 0.000 0.799 530 E CB -1.323 28.351 29.700 -0.043 0.000 0.748 530 E HN 0.804 nan 8.360 nan 0.000 0.449 531 E N -0.116 120.013 120.200 -0.117 0.000 2.204 531 E HA -0.076 4.274 4.350 -0.000 0.000 0.194 531 E C 2.195 178.726 176.600 -0.114 0.000 0.989 531 E CA 1.172 57.517 56.400 -0.091 0.000 0.824 531 E CB -0.264 29.409 29.700 -0.045 0.000 0.756 531 E HN 0.384 nan 8.360 nan 0.000 0.477 532 L N 1.424 122.560 121.223 -0.145 0.000 2.017 532 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 532 L C 2.323 179.084 176.870 -0.182 0.000 1.073 532 L CA 1.378 56.139 54.840 -0.130 0.000 0.745 532 L CB -0.409 41.592 42.059 -0.096 0.000 0.894 532 L HN 0.064 nan 8.230 nan 0.000 0.432 533 V N -0.282 119.431 119.914 -0.334 0.000 2.407 533 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 533 V C 2.604 178.596 176.094 -0.170 0.000 1.055 533 V CA 1.768 63.888 62.300 -0.301 0.000 1.049 533 V CB -0.651 30.877 31.823 -0.492 0.000 0.662 533 V HN 0.644 nan 8.190 nan 0.000 0.455 534 Q N 0.263 119.971 119.800 -0.155 0.000 2.084 534 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 534 Q C 2.133 178.093 176.000 -0.067 0.000 0.978 534 Q CA 2.664 58.409 55.803 -0.096 0.000 0.844 534 Q CB -0.503 28.185 28.738 -0.084 0.000 0.898 534 Q HN 0.602 nan 8.270 nan 0.000 0.426 535 T N -0.024 114.490 114.554 -0.066 0.000 2.737 535 T HA -0.153 4.197 4.350 -0.000 0.000 0.265 535 T C 2.147 176.830 174.700 -0.028 0.000 1.038 535 T CA 2.101 64.177 62.100 -0.039 0.000 1.144 535 T CB -0.567 68.280 68.868 -0.035 0.000 0.866 535 T HN 0.533 nan 8.240 nan 0.000 0.434 536 R N 2.178 122.653 120.500 -0.041 0.000 2.091 536 R HA -0.086 4.254 4.340 -0.000 0.000 0.238 536 R C 2.159 178.452 176.300 -0.011 0.000 1.136 536 R CA 1.957 58.043 56.100 -0.024 0.000 0.959 536 R CB -1.618 28.662 30.300 -0.034 0.000 0.856 536 R HN 0.428 nan 8.270 nan 0.000 0.437 537 N N 0.545 119.230 118.700 -0.024 0.000 2.188 537 N HA -0.132 4.608 4.740 -0.000 0.000 0.184 537 N C 2.000 177.523 175.510 0.023 0.000 1.018 537 N CA 1.617 54.663 53.050 -0.007 0.000 0.858 537 N CB -0.219 38.252 38.487 -0.027 0.000 0.989 537 N HN 0.710 nan 8.380 nan 0.000 0.426 538 Q N -0.253 119.554 119.800 0.012 0.000 2.119 538 Q HA 0.002 4.342 4.340 -0.000 0.000 0.201 538 Q C 2.114 178.165 176.000 0.085 0.000 0.972 538 Q CA 1.340 57.167 55.803 0.040 0.000 0.847 538 Q CB -0.258 28.486 28.738 0.009 0.000 0.903 538 Q HN 0.409 nan 8.270 nan 0.000 0.433 539 G N 0.880 109.709 108.800 0.048 0.000 2.402 539 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.216 539 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.216 539 G C 0.937 175.870 174.900 0.054 0.000 1.162 539 G CA 1.107 46.234 45.100 0.045 0.000 0.777 539 G HN 0.398 nan 8.290 nan 0.000 0.539 540 D N -0.553 119.880 120.400 0.055 0.000 2.117 540 D HA -0.210 4.430 4.640 -0.000 0.000 0.197 540 D C 2.061 178.411 176.300 0.084 0.000 0.987 540 D CA 1.319 55.353 54.000 0.057 0.000 0.829 540 D CB -0.365 40.457 40.800 0.038 0.000 0.961 540 D HN 0.417 nan 8.370 nan 0.000 0.460 541 H N -0.238 118.841 119.070 0.015 0.000 2.357 541 H HA -0.100 4.455 4.556 -0.000 0.000 0.301 541 H C 2.098 177.462 175.328 0.060 0.000 1.082 541 H CA 1.072 57.135 56.048 0.026 0.000 1.342 541 H CB -0.246 29.518 29.762 0.003 0.000 1.389 541 H HN 0.237 nan 8.280 nan 0.000 0.511 542 L N 0.748 121.966 121.223 -0.007 0.000 2.017 542 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 542 L C 2.782 179.613 176.870 -0.064 0.000 1.073 542 L CA 1.243 56.052 54.840 -0.053 0.000 0.745 542 L CB -0.907 41.175 42.059 0.038 0.000 0.894 542 L HN 0.295 nan 8.230 nan 0.000 0.432 543 L N -1.093 120.124 121.223 -0.010 0.000 1.970 543 L HA -0.287 4.053 4.340 -0.000 0.000 0.212 543 L C 2.655 179.524 176.870 -0.002 0.000 1.071 543 L CA 2.110 56.951 54.840 0.001 0.000 0.751 543 L CB -1.086 40.990 42.059 0.027 0.000 0.889 543 L HN 0.448 nan 8.230 nan 0.000 0.432 544 H N -1.088 117.931 119.070 -0.086 0.000 2.352 544 H HA -0.123 4.433 4.556 -0.000 0.000 0.299 544 H C 2.116 177.369 175.328 -0.125 0.000 1.097 544 H CA 1.832 57.828 56.048 -0.086 0.000 1.311 544 H CB 0.204 29.928 29.762 -0.063 0.000 1.377 544 H HN 0.457 nan 8.280 nan 0.000 0.504 545 S N -0.465 115.177 115.700 -0.098 0.000 2.355 545 S HA -0.118 4.352 4.470 -0.000 0.000 0.222 545 S C 2.223 176.747 174.600 -0.127 0.000 1.031 545 S CA 1.582 59.685 58.200 -0.162 0.000 0.993 545 S CB -0.315 62.678 63.200 -0.345 0.000 0.859 545 S HN 0.526 nan 8.310 nan 0.000 0.453 546 T N 2.293 116.780 114.554 -0.111 0.000 2.684 546 T HA -0.114 4.236 4.350 -0.000 0.000 0.267 546 T C 1.890 176.543 174.700 -0.078 0.000 1.036 546 T CA 1.235 63.290 62.100 -0.075 0.000 1.148 546 T CB -0.240 68.597 68.868 -0.053 0.000 0.863 546 T HN 0.343 nan 8.240 nan 0.000 0.436 547 R N 1.020 121.461 120.500 -0.098 0.000 2.091 547 R HA -0.098 4.242 4.340 -0.000 0.000 0.238 547 R C 3.021 179.250 176.300 -0.119 0.000 1.136 547 R CA 1.852 57.888 56.100 -0.106 0.000 0.959 547 R CB -0.407 29.816 30.300 -0.128 0.000 0.856 547 R HN 0.450 nan 8.270 nan 0.000 0.437 548 K N 1.168 121.475 120.400 -0.155 0.000 2.025 548 K HA -0.190 4.130 4.320 -0.000 0.000 0.207 548 K C 1.933 178.487 176.600 -0.076 0.000 1.049 548 K CA 1.628 57.838 56.287 -0.128 0.000 0.933 548 K CB -0.702 31.716 32.500 -0.136 0.000 0.714 548 K HN 0.368 nan 8.250 nan 0.000 0.438 549 Q N -0.075 119.685 119.800 -0.066 0.000 2.124 549 Q HA -0.056 4.284 4.340 -0.000 0.000 0.202 549 Q C 2.283 178.261 176.000 -0.037 0.000 0.977 549 Q CA 1.399 57.176 55.803 -0.043 0.000 0.850 549 Q CB -0.272 28.444 28.738 -0.037 0.000 0.901 549 Q HN 0.375 nan 8.270 nan 0.000 0.429 550 V N 1.057 120.945 119.914 -0.043 0.000 2.295 550 V HA -0.298 3.822 4.120 -0.000 0.000 0.246 550 V C 2.564 178.639 176.094 -0.032 0.000 1.049 550 V CA 2.349 64.629 62.300 -0.034 0.000 1.024 550 V CB -1.174 30.628 31.823 -0.036 0.000 0.648 550 V HN 0.590 nan 8.190 nan 0.000 0.447 551 E N 0.227 120.403 120.200 -0.039 0.000 2.017 551 E HA -0.298 4.052 4.350 -0.000 0.000 0.193 551 E C 2.215 178.799 176.600 -0.027 0.000 0.997 551 E CA 2.152 58.531 56.400 -0.034 0.000 0.804 551 E CB -1.207 28.467 29.700 -0.043 0.000 0.757 551 E HN 0.783 nan 8.360 nan 0.000 0.448 552 E N 0.186 120.369 120.200 -0.028 0.000 2.209 552 E HA 0.140 4.490 4.350 -0.000 0.000 0.196 552 E C 2.340 178.930 176.600 -0.016 0.000 0.993 552 E CA 1.968 58.355 56.400 -0.020 0.000 0.819 552 E CB -0.795 28.893 29.700 -0.020 0.000 0.745 552 E HN 0.889 nan 8.360 nan 0.000 0.477 553 A N -0.479 122.331 122.820 -0.018 0.000 1.935 553 A HA 0.442 4.762 4.320 -0.000 0.000 0.214 553 A C 2.421 179.997 177.584 -0.012 0.000 1.178 553 A CA 1.618 53.647 52.037 -0.014 0.000 0.640 553 A CB -0.757 18.235 19.000 -0.014 0.000 0.825 553 A HN 1.609 nan 8.150 nan 0.000 0.447 554 G N 0.164 108.956 108.800 -0.014 0.000 2.634 554 G HA2 -0.403 3.556 3.960 -0.000 0.000 0.309 554 G HA3 -0.403 3.556 3.960 -0.000 0.000 0.309 554 G C 0.464 175.358 174.900 -0.011 0.000 1.265 554 G CA 0.567 45.659 45.100 -0.013 0.000 0.998 554 G HN 0.349 nan 8.290 nan 0.000 0.551 555 D N 0.876 121.271 120.400 -0.009 0.000 2.354 555 D HA -0.051 4.589 4.640 -0.000 0.000 0.216 555 D C 2.295 178.591 176.300 -0.007 0.000 0.970 555 D CA 1.299 55.294 54.000 -0.007 0.000 0.905 555 D CB -0.119 40.678 40.800 -0.006 0.000 0.903 555 D HN 0.603 nan 8.370 nan 0.000 0.508 556 K N -0.013 120.383 120.400 -0.007 0.000 2.147 556 K HA -0.089 4.231 4.320 -0.000 0.000 0.205 556 K C 0.846 177.442 176.600 -0.007 0.000 1.049 556 K CA 0.076 56.359 56.287 -0.006 0.000 0.936 556 K CB 0.067 32.563 32.500 -0.006 0.000 0.722 556 K HN 0.053 nan 8.250 nan 0.000 0.446 557 L N 2.611 123.829 121.223 -0.008 0.000 2.315 557 L HA 0.189 4.529 4.340 -0.000 0.000 0.283 557 L C -2.504 174.362 176.870 -0.007 0.000 1.089 557 L CA -2.201 52.635 54.840 -0.008 0.000 0.833 557 L CB 0.491 42.543 42.059 -0.011 0.000 1.170 557 L HN -0.154 nan 8.230 nan 0.000 0.442 558 P HA 0.066 nan 4.420 nan 0.000 0.267 558 P C 0.101 177.397 177.300 -0.006 0.000 1.200 558 P CA 0.243 63.340 63.100 -0.005 0.000 0.772 558 P CB 0.753 32.450 31.700 -0.005 0.000 0.855 559 A N 2.901 125.718 122.820 -0.005 0.000 1.883 559 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 559 A C 1.789 179.370 177.584 -0.005 0.000 1.186 559 A CA 1.883 53.916 52.037 -0.005 0.000 0.624 559 A CB -1.194 17.803 19.000 -0.005 0.000 0.822 559 A HN 0.561 nan 8.150 nan 0.000 0.444 560 D N 0.154 120.551 120.400 -0.004 0.000 2.116 560 D HA -0.180 4.460 4.640 -0.000 0.000 0.193 560 D C 1.445 177.742 176.300 -0.005 0.000 0.998 560 D CA 1.922 55.920 54.000 -0.004 0.000 0.836 560 D CB -0.535 40.263 40.800 -0.003 0.000 0.951 560 D HN 0.526 nan 8.370 nan 0.000 0.449 561 D N 0.546 120.943 120.400 -0.005 0.000 2.097 561 D HA -0.135 4.504 4.640 -0.000 0.000 0.195 561 D C 1.960 178.256 176.300 -0.007 0.000 0.989 561 D CA 0.973 54.970 54.000 -0.006 0.000 0.827 561 D CB -0.091 40.705 40.800 -0.006 0.000 0.966 561 D HN 0.133 nan 8.370 nan 0.000 0.456 562 K N 0.045 120.441 120.400 -0.008 0.000 2.147 562 K HA -0.124 4.196 4.320 -0.000 0.000 0.205 562 K C 1.661 178.255 176.600 -0.009 0.000 1.049 562 K CA 1.223 57.504 56.287 -0.010 0.000 0.936 562 K CB 0.003 32.497 32.500 -0.010 0.000 0.722 562 K HN 0.078 nan 8.250 nan 0.000 0.446 563 T N 0.592 115.142 114.554 -0.007 0.000 2.737 563 T HA -0.074 4.276 4.350 -0.000 0.000 0.265 563 T C 1.848 176.545 174.700 -0.006 0.000 1.038 563 T CA 1.254 63.350 62.100 -0.006 0.000 1.144 563 T CB -0.217 68.648 68.868 -0.005 0.000 0.866 563 T HN 0.392 nan 8.240 nan 0.000 0.434 564 A N 1.215 124.032 122.820 -0.005 0.000 1.877 564 A HA -0.012 4.308 4.320 -0.000 0.000 0.216 564 A C 2.296 179.876 177.584 -0.006 0.000 1.186 564 A CA 1.211 53.245 52.037 -0.005 0.000 0.620 564 A CB -0.850 18.148 19.000 -0.004 0.000 0.822 564 A HN 0.492 nan 8.150 nan 0.000 0.443 565 I N -0.323 120.242 120.570 -0.007 0.000 2.127 565 I HA -0.295 3.875 4.170 -0.000 0.000 0.241 565 I C 2.503 178.614 176.117 -0.010 0.000 1.075 565 I CA 1.860 63.155 61.300 -0.009 0.000 1.334 565 I CB -0.457 37.536 38.000 -0.012 0.000 1.040 565 I HN 0.444 nan 8.210 nan 0.000 0.405 566 E N 0.111 120.304 120.200 -0.011 0.000 2.204 566 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 566 E C 2.303 178.898 176.600 -0.008 0.000 0.989 566 E CA 1.097 57.490 56.400 -0.012 0.000 0.824 566 E CB 0.015 29.708 29.700 -0.012 0.000 0.756 566 E HN 0.391 nan 8.360 nan 0.000 0.477 567 S N 0.749 116.446 115.700 -0.006 0.000 2.357 567 S HA -0.103 4.367 4.470 -0.000 0.000 0.221 567 S C 2.138 176.736 174.600 -0.003 0.000 1.031 567 S CA 0.894 59.092 58.200 -0.004 0.000 0.982 567 S CB -0.075 63.123 63.200 -0.003 0.000 0.853 567 S HN 0.368 nan 8.310 nan 0.000 0.458 568 A N 1.177 123.995 122.820 -0.004 0.000 1.972 568 A HA 0.007 4.327 4.320 -0.000 0.000 0.219 568 A C 2.068 179.650 177.584 -0.003 0.000 1.169 568 A CA 1.069 53.105 52.037 -0.002 0.000 0.635 568 A CB -0.621 18.378 19.000 -0.003 0.000 0.810 568 A HN 0.448 nan 8.150 nan 0.000 0.446 569 L N -1.140 120.080 121.223 -0.006 0.000 2.072 569 L HA -0.118 4.222 4.340 -0.000 0.000 0.205 569 L C 2.777 179.646 176.870 -0.003 0.000 1.079 569 L CA 1.656 56.492 54.840 -0.006 0.000 0.752 569 L CB -0.722 41.330 42.059 -0.013 0.000 0.906 569 L HN 0.306 nan 8.230 nan 0.000 0.436 570 T N -0.148 114.404 114.554 -0.003 0.000 2.746 570 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 570 T C 1.994 176.695 174.700 0.002 0.000 1.039 570 T CA 1.324 63.423 62.100 -0.001 0.000 1.142 570 T CB -0.218 68.650 68.868 -0.002 0.000 0.866 570 T HN 0.432 nan 8.240 nan 0.000 0.444 571 A N 1.311 124.132 122.820 0.001 0.000 1.902 571 A HA -0.013 4.307 4.320 -0.000 0.000 0.217 571 A C 2.228 179.815 177.584 0.005 0.000 1.181 571 A CA 1.261 53.300 52.037 0.003 0.000 0.623 571 A CB -0.792 18.209 19.000 0.002 0.000 0.818 571 A HN 0.403 nan 8.150 nan 0.000 0.443 572 L N 0.196 121.422 121.223 0.005 0.000 2.017 572 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 572 L C 2.228 179.104 176.870 0.010 0.000 1.073 572 L CA 2.745 57.589 54.840 0.007 0.000 0.745 572 L CB -0.823 41.240 42.059 0.007 0.000 0.894 572 L HN 0.602 nan 8.230 nan 0.000 0.432 573 E N -1.494 118.711 120.200 0.009 0.000 2.153 573 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 573 E C 1.805 178.412 176.600 0.012 0.000 0.988 573 E CA 1.634 58.042 56.400 0.012 0.000 0.811 573 E CB -0.015 29.691 29.700 0.011 0.000 0.746 573 E HN 0.591 nan 8.360 nan 0.000 0.466 574 T N 0.260 114.820 114.554 0.009 0.000 2.777 574 T HA -0.085 4.265 4.350 -0.000 0.000 0.266 574 T C 1.847 176.554 174.700 0.010 0.000 1.040 574 T CA 1.131 63.237 62.100 0.009 0.000 1.141 574 T CB -0.271 68.601 68.868 0.007 0.000 0.868 574 T HN 0.330 nan 8.240 nan 0.000 0.444 575 A N 1.550 124.376 122.820 0.010 0.000 1.908 575 A HA -0.014 4.306 4.320 -0.000 0.000 0.218 575 A C 2.263 179.854 177.584 0.012 0.000 1.181 575 A CA 1.238 53.281 52.037 0.010 0.000 0.627 575 A CB -0.962 18.043 19.000 0.009 0.000 0.818 575 A HN 0.491 nan 8.150 nan 0.000 0.445 576 L N -0.801 120.430 121.223 0.013 0.000 2.187 576 L HA -0.198 4.142 4.340 -0.000 0.000 0.213 576 L C 2.164 179.044 176.870 0.016 0.000 1.100 576 L CA 1.446 56.294 54.840 0.014 0.000 0.765 576 L CB -0.412 41.657 42.059 0.017 0.000 0.904 576 L HN 0.381 nan 8.230 nan 0.000 0.437 577 K N -0.016 120.394 120.400 0.016 0.000 2.486 577 K HA 0.059 4.379 4.320 -0.000 0.000 0.194 577 K C 1.087 177.699 176.600 0.020 0.000 1.033 577 K CA 0.310 56.607 56.287 0.018 0.000 1.004 577 K CB 0.119 32.628 32.500 0.016 0.000 0.798 577 K HN 0.338 nan 8.250 nan 0.000 0.495 578 G N 0.450 109.261 108.800 0.019 0.000 2.795 578 G HA2 0.144 4.104 3.960 -0.000 0.000 0.267 578 G HA3 0.144 4.104 3.960 -0.000 0.000 0.267 578 G C 0.026 174.942 174.900 0.026 0.000 1.362 578 G CA -0.392 44.721 45.100 0.021 0.000 1.048 578 G HN -0.033 nan 8.290 nan 0.000 0.547 579 E N -0.373 119.844 120.200 0.028 0.000 2.583 579 E HA 0.071 4.421 4.350 -0.000 0.000 0.213 579 E C -0.512 176.105 176.600 0.028 0.000 0.989 579 E CA -0.194 56.228 56.400 0.036 0.000 0.991 579 E CB 1.004 30.733 29.700 0.047 0.000 1.040 579 E HN 0.379 nan 8.360 nan 0.000 0.481 580 D N 2.063 122.475 120.400 0.020 0.000 2.393 580 D HA 0.024 4.664 4.640 -0.000 0.000 0.232 580 D C 1.099 177.405 176.300 0.010 0.000 1.192 580 D CA 0.040 54.049 54.000 0.015 0.000 0.882 580 D CB 0.963 41.770 40.800 0.013 0.000 1.038 580 D HN -0.097 nan 8.370 nan 0.000 0.499 581 K N 3.178 123.583 120.400 0.008 0.000 2.057 581 K HA -0.177 4.143 4.320 -0.000 0.000 0.207 581 K C 1.648 178.249 176.600 0.001 0.000 1.049 581 K CA 1.322 57.609 56.287 0.000 0.000 0.931 581 K CB 0.068 32.566 32.500 -0.003 0.000 0.714 581 K HN 0.386 nan 8.250 nan 0.000 0.440 582 A N 0.993 123.815 122.820 0.004 0.000 1.933 582 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 582 A C 2.318 179.904 177.584 0.004 0.000 1.175 582 A CA 1.840 53.879 52.037 0.003 0.000 0.628 582 A CB -0.775 18.228 19.000 0.005 0.000 0.814 582 A HN 0.505 nan 8.150 nan 0.000 0.444 583 A N -0.088 122.735 122.820 0.005 0.000 1.898 583 A HA -0.053 4.267 4.320 -0.000 0.000 0.216 583 A C 2.109 179.697 177.584 0.006 0.000 1.181 583 A CA 1.466 53.506 52.037 0.006 0.000 0.620 583 A CB -0.565 18.439 19.000 0.007 0.000 0.819 583 A HN 0.499 nan 8.150 nan 0.000 0.442 584 I N -0.366 120.207 120.570 0.005 0.000 2.179 584 I HA -0.256 3.914 4.170 -0.000 0.000 0.242 584 I C 2.462 178.582 176.117 0.005 0.000 1.088 584 I CA 1.600 62.903 61.300 0.005 0.000 1.357 584 I CB -0.471 37.531 38.000 0.003 0.000 1.051 584 I HN 0.418 nan 8.210 nan 0.000 0.409 585 E N 0.980 121.181 120.200 0.003 0.000 2.110 585 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 585 E C 2.333 178.935 176.600 0.004 0.000 0.988 585 E CA 1.220 57.622 56.400 0.003 0.000 0.804 585 E CB -0.186 29.515 29.700 0.001 0.000 0.745 585 E HN 0.527 nan 8.360 nan 0.000 0.458 586 A N 1.770 124.593 122.820 0.004 0.000 1.902 586 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 586 A C 1.959 179.545 177.584 0.005 0.000 1.181 586 A CA 1.246 53.285 52.037 0.004 0.000 0.623 586 A CB -0.130 18.873 19.000 0.004 0.000 0.818 586 A HN -0.031 nan 8.150 nan 0.000 0.443 587 K N -0.452 119.951 120.400 0.005 0.000 2.155 587 K HA 0.066 4.386 4.320 -0.000 0.000 0.203 587 K C 1.861 178.465 176.600 0.007 0.000 1.052 587 K CA 1.194 57.484 56.287 0.005 0.000 0.948 587 K CB -0.546 31.957 32.500 0.006 0.000 0.728 587 K HN 0.599 nan 8.250 nan 0.000 0.448 588 M N 0.684 120.289 119.600 0.008 0.000 2.175 588 M HA -0.152 4.328 4.480 -0.000 0.000 0.264 588 M C 2.464 178.770 176.300 0.010 0.000 1.063 588 M CA 1.459 56.766 55.300 0.012 0.000 1.119 588 M CB -0.221 32.389 32.600 0.015 0.000 1.377 588 M HN 0.156 nan 8.290 nan 0.000 0.415 589 Q N 0.860 120.664 119.800 0.007 0.000 2.050 589 Q HA -0.247 4.093 4.340 -0.000 0.000 0.202 589 Q C 1.899 177.902 176.000 0.005 0.000 0.980 589 Q CA 1.883 57.689 55.803 0.006 0.000 0.840 589 Q CB -0.082 28.659 28.738 0.004 0.000 0.898 589 Q HN 0.545 nan 8.270 nan 0.000 0.424 590 E N -0.111 120.092 120.200 0.004 0.000 2.058 590 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 590 E C 2.067 178.668 176.600 0.002 0.000 0.997 590 E CA 1.227 57.629 56.400 0.003 0.000 0.801 590 E CB -0.164 29.538 29.700 0.002 0.000 0.746 590 E HN 0.394 nan 8.360 nan 0.000 0.450 591 L N 0.872 122.096 121.223 0.003 0.000 2.042 591 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 591 L C 2.301 179.173 176.870 0.002 0.000 1.076 591 L CA 2.244 57.085 54.840 0.001 0.000 0.749 591 L CB -0.648 41.412 42.059 0.002 0.000 0.893 591 L HN 0.215 nan 8.230 nan 0.000 0.432 592 A N -1.472 121.351 122.820 0.005 0.000 1.969 592 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 592 A C 2.167 179.753 177.584 0.004 0.000 1.169 592 A CA 1.668 53.709 52.037 0.006 0.000 0.635 592 A CB -0.468 18.538 19.000 0.009 0.000 0.810 592 A HN 0.665 nan 8.150 nan 0.000 0.445 593 Q N -0.644 119.158 119.800 0.003 0.000 2.245 593 Q HA -0.018 4.322 4.340 -0.000 0.000 0.201 593 Q C 1.713 177.713 176.000 0.001 0.000 0.955 593 Q CA 1.455 57.259 55.803 0.002 0.000 0.870 593 Q CB -0.026 28.713 28.738 0.002 0.000 0.945 593 Q HN 0.721 nan 8.270 nan 0.000 0.461 594 V N -4.387 115.527 119.914 -0.000 0.000 3.578 594 V HA 0.240 4.360 4.120 -0.000 0.000 0.290 594 V C 1.111 177.203 176.094 -0.003 0.000 1.376 594 V CA 0.144 62.443 62.300 -0.002 0.000 1.083 594 V CB 0.948 32.769 31.823 -0.002 0.000 0.911 594 V HN -0.014 nan 8.190 nan 0.000 0.433 595 S N 0.076 115.775 115.700 -0.002 0.000 2.577 595 S HA 0.112 4.582 4.470 -0.000 0.000 0.219 595 S C 1.488 176.087 174.600 -0.002 0.000 0.962 595 S CA 0.441 58.639 58.200 -0.004 0.000 0.921 595 S CB 0.149 63.346 63.200 -0.004 0.000 0.789 595 S HN 0.694 nan 8.310 nan 0.000 0.497 596 Q N 1.794 121.594 119.800 -0.001 0.000 2.112 596 Q HA -0.248 4.092 4.340 -0.000 0.000 0.206 596 Q C 2.037 178.036 176.000 -0.001 0.000 0.987 596 Q CA 1.588 57.391 55.803 -0.000 0.000 0.858 596 Q CB -0.051 28.687 28.738 0.000 0.000 0.905 596 Q HN 0.225 nan 8.270 nan 0.000 0.420 597 K N 0.532 120.931 120.400 -0.002 0.000 2.057 597 K HA -0.090 4.230 4.320 -0.000 0.000 0.206 597 K C 1.847 178.444 176.600 -0.004 0.000 1.050 597 K CA 0.971 57.257 56.287 -0.003 0.000 0.935 597 K CB -0.620 31.878 32.500 -0.004 0.000 0.715 597 K HN 0.270 nan 8.250 nan 0.000 0.439 598 L N 0.016 121.235 121.223 -0.006 0.000 2.012 598 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 598 L C 2.032 178.899 176.870 -0.006 0.000 1.073 598 L CA 1.604 56.440 54.840 -0.008 0.000 0.748 598 L CB -0.310 41.743 42.059 -0.011 0.000 0.891 598 L HN 0.320 nan 8.230 nan 0.000 0.431 599 M N -0.549 119.049 119.600 -0.003 0.000 2.149 599 M HA -0.240 4.239 4.480 -0.000 0.000 0.261 599 M C 2.081 178.382 176.300 0.001 0.000 1.064 599 M CA 1.516 56.816 55.300 0.000 0.000 1.102 599 M CB -1.355 31.247 32.600 0.003 0.000 1.369 599 M HN 0.372 nan 8.290 nan 0.000 0.408 600 E N 0.810 121.010 120.200 -0.000 0.000 2.051 600 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 600 E C 2.036 178.635 176.600 -0.001 0.000 0.991 600 E CA 1.263 57.663 56.400 0.000 0.000 0.799 600 E CB -0.091 29.608 29.700 -0.000 0.000 0.748 600 E HN 0.511 nan 8.360 nan 0.000 0.449 601 I N 1.208 121.777 120.570 -0.002 0.000 2.163 601 I HA -0.241 3.929 4.170 -0.000 0.000 0.240 601 I C 2.758 178.873 176.117 -0.003 0.000 1.081 601 I CA 1.137 62.435 61.300 -0.003 0.000 1.353 601 I CB -0.441 37.555 38.000 -0.005 0.000 1.054 601 I HN 0.127 nan 8.210 nan 0.000 0.407 602 A N -0.028 122.790 122.820 -0.004 0.000 1.940 602 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 602 A C 1.764 179.349 177.584 0.001 0.000 1.176 602 A CA 1.116 53.151 52.037 -0.003 0.000 0.631 602 A CB -0.510 18.487 19.000 -0.005 0.000 0.814 602 A HN 0.448 nan 8.150 nan 0.000 0.446 603 Q N 0.000 119.802 119.800 0.003 0.000 2.315 603 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 603 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 603 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 603 Q HN 0.000 nan 8.270 nan 0.000 0.481