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 3pjt_1_A DATA FIRST_RESID 409 DATA SEQUENCE DHHAWHRLLD QALNQRRFEL FFQPVVAAQD TQLVLHYKVL SRLLDEQGQT DATA SEQUENCE IPAGRFLPWL ERFGWTARLD RLMLERVLEQ MAGHEESLAL NLSSATLADP DATA SEQUENCE QALNKVFEIL RAHSNLGARL TLEIGEEQLP EQAVLEQLTR RLRELGFSLS DATA SEQUENCE LQRFGGRFSM IGNLARLGLA YLKIDGSYIR AIDQESDKRL FIEAIQRAAH DATA SEQUENCE SIDLPLIAER VETEGELSVI REMGLYGVQG QLFGEPKPWG 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 409 D HA 0.000 nan 4.640 nan 0.000 0.175 409 D C 0.000 176.470 176.300 0.283 0.000 2.045 409 D CA 0.000 54.146 54.000 0.244 0.000 0.868 409 D CB 0.000 40.885 40.800 0.142 0.000 0.688 410 H N 2.650 121.893 119.070 0.289 0.000 2.462 410 H HA 0.055 4.611 4.556 -0.001 0.000 0.292 410 H C 1.061 176.489 175.328 0.167 0.000 1.049 410 H CA 1.724 57.950 56.048 0.297 0.000 1.334 410 H CB 0.020 30.000 29.762 0.364 0.000 1.404 410 H HN 0.405 nan 8.280 nan 0.000 0.544 411 H N 0.353 119.091 119.070 -0.553 0.000 2.299 411 H HA 0.022 4.578 4.556 -0.001 0.000 0.302 411 H C 2.440 177.677 175.328 -0.152 0.000 1.078 411 H CA 1.349 57.121 56.048 -0.460 0.000 1.323 411 H CB -0.452 29.090 29.762 -0.367 0.000 1.381 411 H HN 0.598 nan 8.280 nan 0.000 0.498 412 A N 0.936 123.753 122.820 -0.005 0.000 1.940 412 A HA -0.197 4.123 4.320 -0.001 0.000 0.219 412 A C 2.222 179.717 177.584 -0.150 0.000 1.176 412 A CA 1.498 53.465 52.037 -0.118 0.000 0.631 412 A CB -1.160 17.707 19.000 -0.221 0.000 0.814 412 A HN 0.446 nan 8.150 nan 0.000 0.446 413 W N -1.373 119.817 121.300 -0.184 0.000 2.388 413 W HA -0.099 4.561 4.660 -0.001 0.000 0.294 413 W C 2.418 178.987 176.519 0.083 0.000 1.212 413 W CA 1.243 58.480 57.345 -0.181 0.000 1.271 413 W CB -0.368 28.665 29.460 -0.712 0.000 1.126 413 W HN 0.532 nan 8.180 nan 0.000 0.535 414 H N 0.933 120.063 119.070 0.099 0.000 2.387 414 H HA -0.139 4.417 4.556 -0.001 0.000 0.299 414 H C 2.020 177.400 175.328 0.086 0.000 1.099 414 H CA 1.718 57.611 56.048 -0.258 0.000 1.315 414 H CB 0.358 29.843 29.762 -0.462 0.000 1.380 414 H HN -0.003 nan 8.280 nan 0.000 0.513 415 R N 0.378 120.978 120.500 0.166 0.000 2.080 415 R HA 0.001 4.340 4.340 -0.001 0.000 0.222 415 R C 2.759 179.065 176.300 0.011 0.000 1.107 415 R CA 0.077 56.234 56.100 0.094 0.000 0.980 415 R CB -1.192 29.130 30.300 0.036 0.000 0.879 415 R HN 0.326 nan 8.270 nan 0.000 0.439 416 L N 0.875 122.083 121.223 -0.024 0.000 1.971 416 L HA -0.178 4.161 4.340 -0.001 0.000 0.215 416 L C 2.338 179.188 176.870 -0.033 0.000 1.072 416 L CA 1.669 56.454 54.840 -0.091 0.000 0.758 416 L CB -0.390 41.546 42.059 -0.206 0.000 0.889 416 L HN 0.118 nan 8.230 nan 0.000 0.433 417 L N -0.493 120.816 121.223 0.144 0.000 2.017 417 L HA -0.283 4.056 4.340 -0.001 0.000 0.208 417 L C 2.334 179.179 176.870 -0.041 0.000 1.073 417 L CA 1.705 56.671 54.840 0.210 0.000 0.745 417 L CB -0.689 41.734 42.059 0.607 0.000 0.894 417 L HN 0.355 nan 8.230 nan 0.000 0.432 418 D N -0.417 119.857 120.400 -0.211 0.000 2.123 418 D HA -0.232 4.408 4.640 -0.001 0.000 0.196 418 D C 2.240 178.369 176.300 -0.285 0.000 0.992 418 D CA 1.431 55.086 54.000 -0.574 0.000 0.833 418 D CB 0.093 40.595 40.800 -0.497 0.000 0.954 418 D HN 0.239 nan 8.370 nan 0.000 0.455 419 Q N -0.592 119.112 119.800 -0.161 0.000 2.020 419 Q HA -0.068 4.272 4.340 -0.001 0.000 0.202 419 Q C 2.186 178.100 176.000 -0.143 0.000 0.982 419 Q CA 1.681 57.404 55.803 -0.133 0.000 0.838 419 Q CB -0.249 28.423 28.738 -0.110 0.000 0.899 419 Q HN 0.353 nan 8.270 nan 0.000 0.423 420 A N 0.115 122.832 122.820 -0.172 0.000 1.933 420 A HA -0.163 4.156 4.320 -0.001 0.000 0.218 420 A C 1.900 179.429 177.584 -0.092 0.000 1.175 420 A CA 0.973 52.858 52.037 -0.253 0.000 0.628 420 A CB -0.498 18.206 19.000 -0.495 0.000 0.814 420 A HN 0.324 nan 8.150 nan 0.000 0.444 421 L N 0.433 121.672 121.223 0.027 0.000 2.046 421 L HA -0.123 4.217 4.340 -0.001 0.000 0.208 421 L C 2.073 178.931 176.870 -0.019 0.000 1.077 421 L CA 1.635 56.539 54.840 0.107 0.000 0.747 421 L CB -1.210 40.793 42.059 -0.094 0.000 0.896 421 L HN 0.370 nan 8.230 nan 0.000 0.432 422 N N -0.445 118.193 118.700 -0.104 0.000 2.188 422 N HA -0.156 4.584 4.740 -0.001 0.000 0.184 422 N C 1.566 177.042 175.510 -0.057 0.000 1.018 422 N CA 0.940 53.931 53.050 -0.099 0.000 0.858 422 N CB -0.028 38.386 38.487 -0.121 0.000 0.989 422 N HN 0.528 nan 8.380 nan 0.000 0.426 423 Q N 0.379 120.145 119.800 -0.057 0.000 2.403 423 Q HA 0.194 4.534 4.340 -0.001 0.000 0.203 423 Q C -0.326 175.665 176.000 -0.015 0.000 0.932 423 Q CA -0.147 55.628 55.803 -0.047 0.000 0.945 423 Q CB 0.376 29.069 28.738 -0.076 0.000 1.045 423 Q HN 0.175 nan 8.270 nan 0.000 0.511 424 R N 0.622 121.143 120.500 0.034 0.000 3.516 424 R HA -0.200 4.139 4.340 -0.001 0.000 0.271 424 R C -0.110 176.257 176.300 0.112 0.000 1.098 424 R CA 0.422 56.594 56.100 0.119 0.000 0.732 424 R CB -1.733 28.607 30.300 0.067 0.000 1.152 424 R HN 0.257 nan 8.270 nan 0.000 0.455 425 R N 1.081 121.561 120.500 -0.034 0.000 4.496 425 R HA 0.208 4.548 4.340 -0.001 0.000 0.211 425 R C -0.750 175.311 176.300 -0.399 0.000 1.738 425 R CA 0.283 56.266 56.100 -0.195 0.000 1.528 425 R CB -0.092 30.045 30.300 -0.273 0.000 1.414 425 R HN -0.010 nan 8.270 nan 0.000 0.812 426 F N -0.644 119.271 119.950 -0.059 0.000 2.577 426 F HA 0.325 4.851 4.527 -0.001 0.000 0.318 426 F C 0.065 175.857 175.800 -0.013 0.000 1.065 426 F CA -1.008 56.955 58.000 -0.061 0.000 0.929 426 F CB 2.021 40.984 39.000 -0.062 0.000 1.237 426 F HN 0.090 nan 8.300 nan 0.000 0.468 427 E N 1.509 121.826 120.200 0.195 0.000 2.199 427 E HA 0.545 4.895 4.350 -0.001 0.000 0.269 427 E C -1.521 175.196 176.600 0.196 0.000 0.899 427 E CA -0.528 55.983 56.400 0.185 0.000 0.772 427 E CB 1.299 31.099 29.700 0.166 0.000 1.155 427 E HN 0.506 nan 8.360 nan 0.000 0.408 428 L N 5.058 126.413 121.223 0.221 0.000 2.313 428 L HA 0.345 4.685 4.340 -0.001 0.000 0.282 428 L C -0.213 176.841 176.870 0.306 0.000 1.092 428 L CA -0.119 54.779 54.840 0.098 0.000 0.831 428 L CB 0.207 42.263 42.059 -0.006 0.000 1.159 428 L HN 0.486 nan 8.230 nan 0.000 0.442 429 F N 2.220 122.077 119.950 -0.155 0.000 2.497 429 F HA 0.593 5.120 4.527 -0.001 0.000 0.331 429 F C -0.145 175.488 175.800 -0.279 0.000 1.060 429 F CA -0.799 57.199 58.000 -0.004 0.000 0.989 429 F CB 1.899 40.955 39.000 0.094 0.000 1.245 429 F HN 0.198 nan 8.300 nan 0.000 0.486 430 F N 0.529 120.659 119.950 0.300 0.000 2.599 430 F HA 0.441 4.967 4.527 -0.001 0.000 0.311 430 F C -0.649 175.312 175.800 0.269 0.000 1.076 430 F CA -0.774 57.416 58.000 0.317 0.000 0.937 430 F CB 2.192 41.415 39.000 0.371 0.000 1.282 430 F HN 0.228 nan 8.300 nan 0.000 0.460 431 Q N 3.589 123.668 119.800 0.466 0.000 2.271 431 Q HA 0.386 4.726 4.340 -0.001 0.000 0.268 431 Q C -2.891 173.249 176.000 0.233 0.000 1.021 431 Q CA -2.281 53.705 55.803 0.305 0.000 0.802 431 Q CB 3.092 31.960 28.738 0.218 0.000 1.282 431 Q HN 0.191 nan 8.270 nan 0.000 0.431 432 P HA 0.103 nan 4.420 nan 0.000 0.275 432 P C -0.855 176.259 177.300 -0.310 0.000 1.227 432 P CA -0.202 62.710 63.100 -0.313 0.000 0.781 432 P CB 1.201 32.686 31.700 -0.358 0.000 0.906 433 V N 4.278 123.892 119.914 -0.500 0.000 2.417 433 V HA 0.378 4.497 4.120 -0.001 0.000 0.291 433 V C 0.433 176.149 176.094 -0.630 0.000 1.024 433 V CA -0.608 61.358 62.300 -0.558 0.000 0.861 433 V CB 1.921 33.259 31.823 -0.809 0.000 0.985 433 V HN 0.349 nan 8.190 nan 0.000 0.436 434 V N 3.437 123.001 119.914 -0.584 0.000 2.962 434 V HA 0.795 4.914 4.120 -0.001 0.000 0.313 434 V C 0.328 176.097 176.094 -0.543 0.000 1.099 434 V CA -0.673 61.278 62.300 -0.582 0.000 0.971 434 V CB 2.386 33.792 31.823 -0.694 0.000 1.028 434 V HN 1.040 nan 8.190 nan 0.000 0.430 435 A N 3.137 125.672 122.820 -0.475 0.000 2.520 435 A HA 0.544 4.864 4.320 -0.001 0.000 0.245 435 A C 1.415 178.808 177.584 -0.317 0.000 1.072 435 A CA 0.588 52.357 52.037 -0.447 0.000 0.761 435 A CB 0.497 19.291 19.000 -0.342 0.000 1.004 435 A HN 1.599 nan 8.150 nan 0.000 0.499 436 A N 1.741 124.413 122.820 -0.246 0.000 1.933 436 A HA -0.167 4.153 4.320 -0.001 0.000 0.218 436 A C 1.842 179.384 177.584 -0.071 0.000 1.175 436 A CA 1.896 53.861 52.037 -0.120 0.000 0.628 436 A CB -0.341 18.627 19.000 -0.052 0.000 0.814 436 A HN 0.891 nan 8.150 nan 0.000 0.444 437 Q N -1.612 118.147 119.800 -0.067 0.000 2.392 437 Q HA 0.054 4.393 4.340 -0.001 0.000 0.203 437 Q C -0.702 175.271 176.000 -0.045 0.000 0.917 437 Q CA 0.367 56.151 55.803 -0.031 0.000 0.939 437 Q CB 0.516 29.254 28.738 -0.001 0.000 1.063 437 Q HN 0.550 nan 8.270 nan 0.000 0.516 438 D N -0.398 119.949 120.400 -0.089 0.000 2.319 438 D HA 0.012 4.652 4.640 -0.001 0.000 0.237 438 D C 0.411 176.619 176.300 -0.154 0.000 1.353 438 D CA -0.154 53.791 54.000 -0.091 0.000 0.992 438 D CB 1.031 41.788 40.800 -0.072 0.000 1.368 438 D HN 0.031 nan 8.370 nan 0.000 0.564 439 T N 0.349 114.815 114.554 -0.148 0.000 3.163 439 T HA -0.075 4.275 4.350 -0.001 0.000 0.260 439 T C 1.199 175.765 174.700 -0.223 0.000 1.156 439 T CA 0.587 62.532 62.100 -0.257 0.000 1.072 439 T CB 0.173 68.940 68.868 -0.168 0.000 0.937 439 T HN 0.176 nan 8.240 nan 0.000 0.528 440 Q N 0.151 119.866 119.800 -0.142 0.000 2.354 440 Q HA 0.326 4.666 4.340 -0.001 0.000 0.203 440 Q C 0.762 176.681 176.000 -0.135 0.000 0.933 440 Q CA 0.151 55.886 55.803 -0.114 0.000 0.901 440 Q CB 0.024 28.722 28.738 -0.068 0.000 1.007 440 Q HN 0.499 nan 8.270 nan 0.000 0.495 441 L N 1.899 123.028 121.223 -0.158 0.000 2.260 441 L HA 0.225 4.564 4.340 -0.001 0.000 0.289 441 L C -0.760 175.975 176.870 -0.226 0.000 1.057 441 L CA -0.349 54.400 54.840 -0.151 0.000 0.811 441 L CB 0.969 42.952 42.059 -0.126 0.000 1.184 441 L HN -0.181 nan 8.230 nan 0.000 0.429 442 V N 6.800 126.590 119.914 -0.207 0.000 2.385 442 V HA 0.090 4.210 4.120 -0.001 0.000 0.269 442 V C 1.244 177.188 176.094 -0.249 0.000 1.043 442 V CA -0.235 61.882 62.300 -0.305 0.000 0.906 442 V CB 1.472 33.092 31.823 -0.340 0.000 0.995 442 V HN 0.793 nan 8.190 nan 0.000 0.467 443 L N 5.051 126.066 121.223 -0.346 0.000 2.044 443 L HA 0.103 4.443 4.340 -0.001 0.000 0.205 443 L C 1.080 177.901 176.870 -0.083 0.000 1.075 443 L CA 1.191 55.889 54.840 -0.236 0.000 0.747 443 L CB -0.284 41.550 42.059 -0.375 0.000 0.903 443 L HN 0.892 nan 8.230 nan 0.000 0.435 444 H N -4.340 114.634 119.070 -0.159 0.000 2.887 444 H HA 0.245 4.800 4.556 -0.001 0.000 0.290 444 H C -1.885 173.351 175.328 -0.152 0.000 1.429 444 H CA -0.959 55.073 56.048 -0.026 0.000 1.137 444 H CB 0.873 30.688 29.762 0.087 0.000 1.824 444 H HN -0.202 nan 8.280 nan 0.000 0.520 445 Y N 0.585 121.132 120.300 0.413 0.000 2.352 445 Y HA 0.311 4.861 4.550 -0.000 0.000 0.339 445 Y C 0.273 176.469 175.900 0.494 0.000 0.992 445 Y CA -0.865 57.485 58.100 0.418 0.000 1.100 445 Y CB 1.914 40.694 38.460 0.533 0.000 1.192 445 Y HN 0.412 nan 8.280 nan 0.000 0.458 446 K N 2.348 123.059 120.400 0.519 0.000 2.258 446 K HA 0.401 4.720 4.320 -0.001 0.000 0.284 446 K C -1.197 175.565 176.600 0.270 0.000 1.051 446 K CA -0.300 56.205 56.287 0.363 0.000 0.923 446 K CB 0.572 33.235 32.500 0.272 0.000 1.046 446 K HN 0.488 nan 8.250 nan 0.000 0.474 447 V N 5.867 125.861 119.914 0.132 0.000 2.555 447 V HA 0.204 4.323 4.120 -0.001 0.000 0.286 447 V C -0.213 175.856 176.094 -0.043 0.000 1.044 447 V CA -0.603 61.629 62.300 -0.114 0.000 1.026 447 V CB 0.693 32.430 31.823 -0.143 0.000 0.981 447 V HN 0.529 nan 8.190 nan 0.000 0.480 448 L N 4.199 125.388 121.223 -0.057 0.000 2.341 448 L HA 0.477 4.817 4.340 -0.001 0.000 0.278 448 L C 0.229 177.120 176.870 0.035 0.000 1.005 448 L CA 0.238 55.101 54.840 0.039 0.000 0.818 448 L CB 1.732 43.871 42.059 0.134 0.000 1.259 448 L HN 0.698 nan 8.230 nan 0.000 0.418 449 S N 3.945 119.684 115.700 0.066 0.000 2.545 449 S HA 0.607 5.077 4.470 -0.001 0.000 0.275 449 S C -0.316 174.429 174.600 0.242 0.000 1.299 449 S CA -0.570 57.719 58.200 0.148 0.000 1.048 449 S CB 0.253 63.570 63.200 0.195 0.000 0.938 449 S HN 0.420 nan 8.310 nan 0.000 0.496 450 R N 3.401 124.010 120.500 0.182 0.000 2.451 450 R HA 0.338 4.678 4.340 -0.001 0.000 0.307 450 R C -1.069 175.312 176.300 0.136 0.000 0.965 450 R CA -0.797 55.334 56.100 0.052 0.000 0.865 450 R CB 1.166 31.120 30.300 -0.577 0.000 1.174 450 R HN 0.622 nan 8.270 nan 0.000 0.455 451 L N 3.658 124.918 121.223 0.061 0.000 2.410 451 L HA 0.220 4.559 4.340 -0.001 0.000 0.273 451 L C -0.524 176.161 176.870 -0.309 0.000 1.152 451 L CA 0.171 54.773 54.840 -0.397 0.000 0.855 451 L CB 0.439 42.175 42.059 -0.538 0.000 1.129 451 L HN 0.382 nan 8.230 nan 0.000 0.463 452 L N 4.934 125.912 121.223 -0.409 0.000 2.292 452 L HA 0.294 4.634 4.340 -0.001 0.000 0.284 452 L C -0.017 176.686 176.870 -0.279 0.000 1.065 452 L CA -0.410 54.275 54.840 -0.259 0.000 0.806 452 L CB 1.162 43.093 42.059 -0.213 0.000 1.175 452 L HN 0.801 nan 8.230 nan 0.000 0.431 453 D N 1.879 122.159 120.400 -0.201 0.000 2.507 453 D HA 0.039 4.679 4.640 -0.001 0.000 0.280 453 D C 0.693 176.895 176.300 -0.163 0.000 1.219 453 D CA -0.397 53.480 54.000 -0.205 0.000 1.085 453 D CB 0.672 41.356 40.800 -0.193 0.000 1.134 453 D HN 0.349 nan 8.370 nan 0.000 0.583 454 E N -1.692 118.416 120.200 -0.153 0.000 2.265 454 E HA -0.123 4.227 4.350 -0.001 0.000 0.196 454 E C 1.140 177.685 176.600 -0.092 0.000 0.996 454 E CA 1.129 57.456 56.400 -0.121 0.000 0.832 454 E CB 0.016 29.647 29.700 -0.115 0.000 0.756 454 E HN 0.289 nan 8.360 nan 0.000 0.491 455 Q N -1.434 118.315 119.800 -0.085 0.000 2.220 455 Q HA 0.285 4.624 4.340 -0.001 0.000 0.205 455 Q C 0.652 176.624 176.000 -0.047 0.000 0.865 455 Q CA 0.537 56.305 55.803 -0.059 0.000 0.960 455 Q CB 1.033 29.741 28.738 -0.051 0.000 1.097 455 Q HN 0.261 nan 8.270 nan 0.000 0.493 456 G N 0.047 108.812 108.800 -0.059 0.000 2.153 456 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.252 456 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.252 456 G C -0.073 174.810 174.900 -0.028 0.000 0.994 456 G CA -0.053 45.021 45.100 -0.043 0.000 0.698 456 G HN 0.182 nan 8.290 nan 0.000 0.521 457 Q N 0.802 120.578 119.800 -0.041 0.000 2.230 457 Q HA 0.556 4.895 4.340 -0.001 0.000 0.248 457 Q C 0.748 176.727 176.000 -0.036 0.000 0.915 457 Q CA 0.388 56.179 55.803 -0.020 0.000 0.900 457 Q CB 1.362 30.089 28.738 -0.018 0.000 1.229 457 Q HN 0.612 nan 8.270 nan 0.000 0.439 458 T N -0.933 113.615 114.554 -0.010 0.000 2.845 458 T HA 0.701 5.051 4.350 -0.001 0.000 0.288 458 T C 0.324 175.029 174.700 0.007 0.000 0.980 458 T CA -0.583 61.490 62.100 -0.046 0.000 1.071 458 T CB 0.347 69.154 68.868 -0.102 0.000 0.941 458 T HN 0.392 nan 8.240 nan 0.000 0.487 459 I N 5.143 125.738 120.570 0.043 0.000 2.378 459 I HA 0.367 4.536 4.170 -0.001 0.000 0.291 459 I C -2.170 174.135 176.117 0.314 0.000 0.992 459 I CA -2.949 58.469 61.300 0.196 0.000 1.154 459 I CB 2.310 40.472 38.000 0.270 0.000 1.315 459 I HN 0.468 nan 8.210 nan 0.000 0.448 460 P HA 0.096 nan 4.420 nan 0.000 0.275 460 P C 0.434 177.782 177.300 0.079 0.000 1.228 460 P CA -0.222 62.977 63.100 0.166 0.000 0.786 460 P CB 1.249 33.007 31.700 0.096 0.000 0.927 461 A N 3.697 126.418 122.820 -0.165 0.000 1.917 461 A HA -0.179 4.141 4.320 -0.001 0.000 0.219 461 A C 2.391 179.581 177.584 -0.658 0.000 1.182 461 A CA 2.398 53.896 52.037 -0.898 0.000 0.633 461 A CB -2.011 16.720 19.000 -0.448 0.000 0.819 461 A HN 0.651 nan 8.150 nan 0.000 0.448 462 G N -0.364 108.275 108.800 -0.268 0.000 2.503 462 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.221 462 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.221 462 G C 1.701 176.515 174.900 -0.145 0.000 1.131 462 G CA 1.569 46.570 45.100 -0.165 0.000 0.756 462 G HN 0.672 nan 8.290 nan 0.000 0.572 463 R N 0.027 120.485 120.500 -0.069 0.000 2.156 463 R HA 0.159 4.499 4.340 -0.001 0.000 0.207 463 R C 2.085 178.433 176.300 0.079 0.000 1.040 463 R CA 1.194 57.332 56.100 0.063 0.000 1.013 463 R CB -0.358 30.080 30.300 0.230 0.000 0.931 463 R HN 0.465 nan 8.270 nan 0.000 0.465 464 F N -1.328 118.702 119.950 0.134 0.000 2.731 464 F HA 0.364 4.891 4.527 0.000 0.000 0.298 464 F C 1.128 177.005 175.800 0.127 0.000 1.106 464 F CA -0.306 57.792 58.000 0.163 0.000 1.329 464 F CB -0.293 38.974 39.000 0.445 0.000 1.100 464 F HN -0.098 nan 8.300 nan 0.000 0.592 465 L N 0.876 121.930 121.223 -0.282 0.000 2.056 465 L HA -0.038 4.302 4.340 -0.001 0.000 0.207 465 L C -0.311 176.477 176.870 -0.137 0.000 1.078 465 L CA 1.249 55.985 54.840 -0.173 0.000 0.749 465 L CB -1.837 40.041 42.059 -0.302 0.000 0.901 465 L HN 0.074 nan 8.230 nan 0.000 0.433 466 P HA -0.206 nan 4.420 nan 0.000 0.217 466 P C 0.844 177.801 177.300 -0.571 0.000 1.148 466 P CA 1.607 64.450 63.100 -0.429 0.000 0.834 466 P CB -0.084 31.279 31.700 -0.561 0.000 0.783 467 W N -1.721 119.336 121.300 -0.406 0.000 2.453 467 W HA -0.007 4.653 4.660 -0.000 0.000 0.289 467 W C 1.917 178.118 176.519 -0.530 0.000 1.215 467 W CA -0.096 56.873 57.345 -0.626 0.000 1.297 467 W CB -1.110 28.041 29.460 -0.515 0.000 1.113 467 W HN -0.164 nan 8.180 nan 0.000 0.551 468 L N 0.932 122.244 121.223 0.149 0.000 2.127 468 L HA -0.205 4.134 4.340 -0.001 0.000 0.211 468 L C 2.003 178.881 176.870 0.013 0.000 1.089 468 L CA 1.721 56.704 54.840 0.238 0.000 0.757 468 L CB -1.462 40.793 42.059 0.325 0.000 0.899 468 L HN 0.132 nan 8.230 nan 0.000 0.434 469 E N -1.041 119.088 120.200 -0.119 0.000 2.016 469 E HA -0.162 4.188 4.350 -0.001 0.000 0.190 469 E C 2.333 178.784 176.600 -0.249 0.000 0.985 469 E CA 0.746 57.049 56.400 -0.162 0.000 0.802 469 E CB -0.081 29.505 29.700 -0.190 0.000 0.762 469 E HN 0.318 nan 8.360 nan 0.000 0.448 470 R N -0.085 120.165 120.500 -0.416 0.000 2.119 470 R HA -0.160 4.179 4.340 -0.001 0.000 0.246 470 R C 1.741 177.860 176.300 -0.302 0.000 1.146 470 R CA 1.298 57.135 56.100 -0.439 0.000 0.962 470 R CB -0.221 29.683 30.300 -0.660 0.000 0.863 470 R HN 0.181 nan 8.270 nan 0.000 0.442 471 F N -0.370 119.406 119.950 -0.290 0.000 2.797 471 F HA 0.267 4.794 4.527 -0.000 0.000 0.302 471 F C 1.439 176.752 175.800 -0.811 0.000 1.130 471 F CA 0.107 57.691 58.000 -0.693 0.000 1.387 471 F CB -0.429 37.779 39.000 -1.320 0.000 1.107 471 F HN 0.130 nan 8.300 nan 0.000 0.577 472 G N -0.092 108.562 108.800 -0.243 0.000 2.323 472 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.292 472 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.292 472 G C 0.375 175.325 174.900 0.084 0.000 1.040 472 G CA 0.270 45.314 45.100 -0.093 0.000 0.942 472 G HN 0.445 nan 8.290 nan 0.000 0.506 473 W N -0.497 120.869 121.300 0.110 0.000 2.846 473 W HA 0.255 4.916 4.660 0.001 0.000 0.391 473 W C 1.742 178.299 176.519 0.063 0.000 1.011 473 W CA 0.367 57.770 57.345 0.096 0.000 1.832 473 W CB -0.771 28.774 29.460 0.142 0.000 1.151 473 W HN 0.291 nan 8.180 nan 0.000 0.582 474 T N 0.160 114.853 114.554 0.232 0.000 2.788 474 T HA -0.163 4.187 4.350 -0.001 0.000 0.268 474 T C 2.105 176.853 174.700 0.080 0.000 1.044 474 T CA 1.836 64.016 62.100 0.133 0.000 1.139 474 T CB -0.233 68.674 68.868 0.065 0.000 0.867 474 T HN 0.090 nan 8.240 nan 0.000 0.454 475 A N 1.726 124.593 122.820 0.078 0.000 2.015 475 A HA -0.063 4.256 4.320 -0.001 0.000 0.219 475 A C 2.428 180.020 177.584 0.012 0.000 1.163 475 A CA 1.077 53.131 52.037 0.027 0.000 0.646 475 A CB -0.459 18.557 19.000 0.027 0.000 0.806 475 A HN 0.433 nan 8.150 nan 0.000 0.448 476 R N -1.130 119.397 120.500 0.045 0.000 2.066 476 R HA -0.076 4.263 4.340 -0.001 0.000 0.232 476 R C 2.136 178.404 176.300 -0.053 0.000 1.131 476 R CA 1.389 57.484 56.100 -0.009 0.000 0.955 476 R CB -0.616 29.665 30.300 -0.030 0.000 0.851 476 R HN 0.482 nan 8.270 nan 0.000 0.432 477 L N 1.643 122.837 121.223 -0.048 0.000 1.989 477 L HA -0.225 4.114 4.340 -0.001 0.000 0.211 477 L C 1.411 178.199 176.870 -0.136 0.000 1.071 477 L CA 2.024 56.770 54.840 -0.157 0.000 0.749 477 L CB -0.558 41.440 42.059 -0.101 0.000 0.890 477 L HN 0.085 nan 8.230 nan 0.000 0.431 478 D N -0.538 119.815 120.400 -0.078 0.000 2.126 478 D HA -0.284 4.356 4.640 -0.001 0.000 0.190 478 D C 2.310 178.554 176.300 -0.093 0.000 1.001 478 D CA 1.875 55.826 54.000 -0.081 0.000 0.841 478 D CB -0.221 40.539 40.800 -0.067 0.000 0.949 478 D HN 0.384 nan 8.370 nan 0.000 0.446 479 R N 0.460 120.911 120.500 -0.083 0.000 2.081 479 R HA -0.073 4.266 4.340 -0.001 0.000 0.235 479 R C 2.520 178.774 176.300 -0.077 0.000 1.131 479 R CA 0.900 56.953 56.100 -0.079 0.000 0.960 479 R CB -0.453 29.810 30.300 -0.061 0.000 0.856 479 R HN 0.273 nan 8.270 nan 0.000 0.436 480 L N -0.011 121.161 121.223 -0.084 0.000 2.017 480 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 480 L C 2.081 178.899 176.870 -0.085 0.000 1.073 480 L CA 1.444 56.238 54.840 -0.076 0.000 0.745 480 L CB -0.234 41.771 42.059 -0.090 0.000 0.894 480 L HN 0.317 nan 8.230 nan 0.000 0.432 481 M N -0.170 119.355 119.600 -0.124 0.000 2.080 481 M HA -0.209 4.271 4.480 -0.001 0.000 0.260 481 M C 2.347 178.596 176.300 -0.085 0.000 1.068 481 M CA 1.626 56.861 55.300 -0.108 0.000 1.109 481 M CB -1.379 31.146 32.600 -0.124 0.000 1.342 481 M HN 0.419 nan 8.290 nan 0.000 0.405 482 L N 0.770 121.936 121.223 -0.095 0.000 2.017 482 L HA -0.158 4.182 4.340 -0.001 0.000 0.208 482 L C 2.081 178.882 176.870 -0.116 0.000 1.073 482 L CA 1.952 56.727 54.840 -0.109 0.000 0.745 482 L CB -0.781 41.203 42.059 -0.125 0.000 0.894 482 L HN 0.316 nan 8.230 nan 0.000 0.432 483 E N -0.741 119.404 120.200 -0.092 0.000 2.031 483 E HA -0.232 4.118 4.350 -0.001 0.000 0.193 483 E C 2.373 178.927 176.600 -0.076 0.000 0.994 483 E CA 1.189 57.540 56.400 -0.082 0.000 0.800 483 E CB -0.234 29.444 29.700 -0.035 0.000 0.752 483 E HN 0.395 nan 8.360 nan 0.000 0.447 484 R N 0.557 121.029 120.500 -0.046 0.000 2.091 484 R HA -0.151 4.189 4.340 -0.001 0.000 0.238 484 R C 2.384 178.665 176.300 -0.032 0.000 1.136 484 R CA 1.218 57.305 56.100 -0.022 0.000 0.959 484 R CB -0.382 29.923 30.300 0.008 0.000 0.856 484 R HN 0.097 nan 8.270 nan 0.000 0.437 485 V N 1.380 121.267 119.914 -0.045 0.000 2.343 485 V HA -0.250 3.869 4.120 -0.001 0.000 0.247 485 V C 2.360 178.411 176.094 -0.072 0.000 1.051 485 V CA 1.604 63.886 62.300 -0.030 0.000 1.036 485 V CB -0.340 31.469 31.823 -0.024 0.000 0.654 485 V HN 0.318 nan 8.190 nan 0.000 0.451 486 L N -0.219 120.914 121.223 -0.150 0.000 2.083 486 L HA -0.194 4.146 4.340 -0.001 0.000 0.209 486 L C 2.606 179.347 176.870 -0.214 0.000 1.083 486 L CA 1.897 56.581 54.840 -0.260 0.000 0.752 486 L CB -0.557 41.168 42.059 -0.557 0.000 0.899 486 L HN 0.455 nan 8.230 nan 0.000 0.433 487 E N 0.628 120.742 120.200 -0.143 0.000 2.038 487 E HA -0.322 4.028 4.350 -0.001 0.000 0.195 487 E C 2.077 178.639 176.600 -0.063 0.000 1.000 487 E CA 1.845 58.209 56.400 -0.060 0.000 0.803 487 E CB 0.029 29.717 29.700 -0.021 0.000 0.750 487 E HN 0.573 nan 8.360 nan 0.000 0.448 488 Q N 0.053 119.814 119.800 -0.065 0.000 2.378 488 Q HA -0.049 4.290 4.340 -0.001 0.000 0.205 488 Q C 1.839 177.719 176.000 -0.199 0.000 0.954 488 Q CA 1.275 57.025 55.803 -0.088 0.000 0.901 488 Q CB -0.331 28.380 28.738 -0.046 0.000 0.981 488 Q HN 0.341 nan 8.270 nan 0.000 0.483 489 M N 0.065 119.522 119.600 -0.238 0.000 2.460 489 M HA 0.074 4.554 4.480 -0.001 0.000 0.263 489 M C 1.856 177.865 176.300 -0.485 0.000 1.071 489 M CA 1.085 56.079 55.300 -0.511 0.000 1.096 489 M CB -0.168 32.276 32.600 -0.260 0.000 1.408 489 M HN 0.460 nan 8.290 nan 0.000 0.463 490 A N 0.233 122.909 122.820 -0.239 0.000 2.121 490 A HA 0.045 4.365 4.320 -0.001 0.000 0.218 490 A C 2.141 179.648 177.584 -0.129 0.000 1.154 490 A CA 1.508 53.463 52.037 -0.136 0.000 0.679 490 A CB -0.904 18.067 19.000 -0.049 0.000 0.795 490 A HN 0.542 nan 8.150 nan 0.000 0.458 491 G N -1.301 107.405 108.800 -0.157 0.000 3.042 491 G HA2 0.396 4.356 3.960 -0.001 0.000 0.212 491 G HA3 0.396 4.356 3.960 -0.001 0.000 0.212 491 G C 0.306 175.235 174.900 0.048 0.000 1.166 491 G CA 0.661 45.738 45.100 -0.039 0.000 0.767 491 G HN 0.901 nan 8.290 nan 0.000 0.546 492 H N -4.334 114.717 119.070 -0.032 0.000 2.950 492 H HA 0.639 5.195 4.556 -0.001 0.000 0.272 492 H C -0.406 174.942 175.328 0.033 0.000 1.495 492 H CA -0.729 55.335 56.048 0.027 0.000 1.183 492 H CB 0.878 30.686 29.762 0.077 0.000 1.867 492 H HN -0.192 nan 8.280 nan 0.000 0.597 493 E N -0.154 120.230 120.200 0.307 0.000 2.630 493 E HA 0.140 4.490 4.350 -0.001 0.000 0.218 493 E C -0.415 176.380 176.600 0.325 0.000 0.977 493 E CA -0.171 56.356 56.400 0.211 0.000 1.038 493 E CB 0.578 30.362 29.700 0.141 0.000 1.051 493 E HN 0.457 nan 8.360 nan 0.000 0.487 494 E N 0.995 121.558 120.200 0.606 0.000 2.404 494 E HA 0.177 4.527 4.350 -0.001 0.000 0.261 494 E C 0.027 176.881 176.600 0.423 0.000 1.074 494 E CA 0.006 56.687 56.400 0.468 0.000 0.917 494 E CB 0.753 30.716 29.700 0.439 0.000 0.965 494 E HN -0.183 nan 8.360 nan 0.000 0.433 495 S N 1.222 117.152 115.700 0.383 0.000 2.562 495 S HA 0.431 4.900 4.470 -0.001 0.000 0.275 495 S C -0.134 174.723 174.600 0.429 0.000 1.281 495 S CA -0.623 57.780 58.200 0.339 0.000 1.045 495 S CB 0.538 63.910 63.200 0.287 0.000 0.962 495 S HN 0.192 nan 8.310 nan 0.000 0.503 496 L N 1.498 122.916 121.223 0.326 0.000 2.309 496 L HA 0.877 5.217 4.340 -0.001 0.000 0.261 496 L C -0.290 176.676 176.870 0.160 0.000 1.021 496 L CA -0.569 54.466 54.840 0.325 0.000 0.823 496 L CB 1.663 43.905 42.059 0.304 0.000 1.366 496 L HN 0.781 nan 8.230 nan 0.000 0.423 497 A N 1.915 124.822 122.820 0.144 0.000 2.422 497 A HA 0.859 5.179 4.320 -0.001 0.000 0.302 497 A C -1.969 175.671 177.584 0.093 0.000 1.041 497 A CA -0.407 51.663 52.037 0.055 0.000 0.708 497 A CB 1.669 20.631 19.000 -0.064 0.000 1.257 497 A HN 0.569 nan 8.150 nan 0.000 0.414 498 L N 1.682 122.941 121.223 0.060 0.000 2.493 498 L HA 0.523 4.862 4.340 -0.001 0.000 0.265 498 L C -0.986 175.894 176.870 0.016 0.000 0.954 498 L CA -0.306 54.553 54.840 0.031 0.000 0.844 498 L CB 1.980 44.040 42.059 0.002 0.000 1.302 498 L HN 0.743 nan 8.230 nan 0.000 0.405 499 N N 4.027 122.734 118.700 0.012 0.000 2.513 499 N HA 0.463 5.203 4.740 -0.001 0.000 0.268 499 N C -1.098 174.397 175.510 -0.024 0.000 1.180 499 N CA -0.243 52.808 53.050 0.002 0.000 0.948 499 N CB 0.588 39.077 38.487 0.004 0.000 1.083 499 N HN 0.356 nan 8.380 nan 0.000 0.455 500 L N 1.471 122.678 121.223 -0.027 0.000 2.322 500 L HA 0.429 4.768 4.340 -0.001 0.000 0.279 500 L C 0.542 177.393 176.870 -0.031 0.000 1.036 500 L CA -0.477 54.337 54.840 -0.043 0.000 0.807 500 L CB 1.146 43.170 42.059 -0.058 0.000 1.226 500 L HN 0.647 nan 8.230 nan 0.000 0.433 501 S N 0.211 115.890 115.700 -0.034 0.000 2.646 501 S HA 0.299 4.768 4.470 -0.001 0.000 0.276 501 S C 1.192 175.777 174.600 -0.025 0.000 1.222 501 S CA -0.011 58.173 58.200 -0.025 0.000 1.014 501 S CB 1.278 64.467 63.200 -0.019 0.000 0.991 501 S HN 0.638 nan 8.310 nan 0.000 0.533 502 S N 1.817 117.506 115.700 -0.020 0.000 2.382 502 S HA -0.132 4.338 4.470 -0.001 0.000 0.228 502 S C 2.096 176.685 174.600 -0.018 0.000 1.027 502 S CA 0.837 59.027 58.200 -0.017 0.000 0.991 502 S CB -1.393 61.798 63.200 -0.015 0.000 0.823 502 S HN 1.184 nan 8.310 nan 0.000 0.469 503 A N 1.865 124.675 122.820 -0.016 0.000 1.958 503 A HA -0.127 4.192 4.320 -0.001 0.000 0.221 503 A C 2.403 179.978 177.584 -0.015 0.000 1.178 503 A CA 2.302 54.335 52.037 -0.008 0.000 0.642 503 A CB -1.696 17.308 19.000 0.007 0.000 0.816 503 A HN 0.584 nan 8.150 nan 0.000 0.453 504 T N 0.367 114.903 114.554 -0.030 0.000 2.812 504 T HA -0.025 4.325 4.350 -0.001 0.000 0.264 504 T C 1.763 176.420 174.700 -0.071 0.000 1.042 504 T CA 1.396 63.461 62.100 -0.058 0.000 1.140 504 T CB -0.371 68.445 68.868 -0.086 0.000 0.870 504 T HN 0.422 nan 8.240 nan 0.000 0.445 505 L N 0.813 122.003 121.223 -0.056 0.000 2.131 505 L HA 0.009 4.348 4.340 -0.001 0.000 0.210 505 L C 2.823 179.679 176.870 -0.023 0.000 1.092 505 L CA 1.052 55.867 54.840 -0.043 0.000 0.759 505 L CB -0.609 41.438 42.059 -0.019 0.000 0.903 505 L HN 0.217 nan 8.230 nan 0.000 0.435 506 A N -1.487 121.322 122.820 -0.018 0.000 2.178 506 A HA -0.067 4.253 4.320 -0.001 0.000 0.211 506 A C 0.769 178.349 177.584 -0.007 0.000 1.157 506 A CA 0.297 52.330 52.037 -0.008 0.000 0.780 506 A CB -0.158 18.838 19.000 -0.006 0.000 0.828 506 A HN 0.257 nan 8.150 nan 0.000 0.476 507 D N -0.011 120.379 120.400 -0.016 0.000 2.467 507 D HA 0.242 4.882 4.640 -0.001 0.000 0.220 507 D C -1.662 174.625 176.300 -0.023 0.000 1.103 507 D CA -2.254 51.738 54.000 -0.012 0.000 0.886 507 D CB 1.383 42.178 40.800 -0.008 0.000 1.025 507 D HN 0.052 nan 8.370 nan 0.000 0.514 508 P HA -0.216 nan 4.420 nan 0.000 0.216 508 P C 1.362 178.658 177.300 -0.007 0.000 1.150 508 P CA 1.098 64.200 63.100 0.002 0.000 0.843 508 P CB 0.623 32.335 31.700 0.020 0.000 0.787 509 Q N -0.066 119.730 119.800 -0.007 0.000 1.993 509 Q HA -0.107 4.233 4.340 -0.001 0.000 0.202 509 Q C 2.416 178.395 176.000 -0.036 0.000 0.984 509 Q CA 2.067 57.865 55.803 -0.008 0.000 0.837 509 Q CB -0.836 27.903 28.738 0.001 0.000 0.902 509 Q HN 0.109 nan 8.270 nan 0.000 0.423 510 A N 0.395 123.188 122.820 -0.044 0.000 1.948 510 A HA -0.224 4.096 4.320 -0.001 0.000 0.220 510 A C 1.989 179.486 177.584 -0.146 0.000 1.177 510 A CA 1.608 53.601 52.037 -0.073 0.000 0.636 510 A CB -0.844 18.122 19.000 -0.057 0.000 0.815 510 A HN 0.485 nan 8.150 nan 0.000 0.449 511 L N -0.003 121.115 121.223 -0.174 0.000 2.093 511 L HA -0.093 4.246 4.340 -0.001 0.000 0.208 511 L C 1.820 178.402 176.870 -0.481 0.000 1.085 511 L CA 2.313 56.939 54.840 -0.357 0.000 0.755 511 L CB -0.754 41.145 42.059 -0.266 0.000 0.904 511 L HN 0.415 nan 8.230 nan 0.000 0.435 512 N N -0.694 117.911 118.700 -0.159 0.000 2.188 512 N HA -0.199 4.541 4.740 -0.001 0.000 0.184 512 N C 1.722 177.221 175.510 -0.018 0.000 1.018 512 N CA 1.027 54.085 53.050 0.014 0.000 0.858 512 N CB -0.127 38.416 38.487 0.092 0.000 0.989 512 N HN 0.174 nan 8.380 nan 0.000 0.426 513 K N 0.840 121.201 120.400 -0.065 0.000 2.032 513 K HA -0.039 4.281 4.320 -0.001 0.000 0.209 513 K C 1.551 178.106 176.600 -0.076 0.000 1.048 513 K CA 1.011 57.270 56.287 -0.046 0.000 0.927 513 K CB -0.631 31.840 32.500 -0.048 0.000 0.712 513 K HN -0.053 nan 8.250 nan 0.000 0.441 514 V N 0.773 120.575 119.914 -0.187 0.000 2.324 514 V HA -0.248 3.872 4.120 -0.001 0.000 0.250 514 V C 2.104 178.105 176.094 -0.156 0.000 1.060 514 V CA 1.942 64.098 62.300 -0.240 0.000 1.042 514 V CB -0.664 30.922 31.823 -0.395 0.000 0.650 514 V HN 0.195 nan 8.190 nan 0.000 0.450 515 F N 0.177 120.105 119.950 -0.037 0.000 2.113 515 F HA -0.081 4.446 4.527 -0.001 0.000 0.297 515 F C 2.533 178.333 175.800 -0.001 0.000 1.103 515 F CA 1.277 59.264 58.000 -0.022 0.000 1.248 515 F CB -1.021 37.977 39.000 -0.004 0.000 0.999 515 F HN 0.192 nan 8.300 nan 0.000 0.475 516 E N 1.092 121.402 120.200 0.183 0.000 2.070 516 E HA -0.237 4.113 4.350 -0.001 0.000 0.197 516 E C 2.307 178.966 176.600 0.098 0.000 1.004 516 E CA 1.745 58.212 56.400 0.112 0.000 0.805 516 E CB -0.420 29.323 29.700 0.070 0.000 0.744 516 E HN 0.411 nan 8.360 nan 0.000 0.451 517 I N 0.517 121.134 120.570 0.078 0.000 2.142 517 I HA -0.310 3.860 4.170 -0.001 0.000 0.240 517 I C 2.536 178.761 176.117 0.180 0.000 1.078 517 I CA 0.639 62.005 61.300 0.109 0.000 1.343 517 I CB -0.337 37.683 38.000 0.033 0.000 1.046 517 I HN 0.167 nan 8.210 nan 0.000 0.405 518 L N 0.638 121.896 121.223 0.059 0.000 2.013 518 L HA -0.253 4.087 4.340 -0.001 0.000 0.212 518 L C 2.598 179.641 176.870 0.288 0.000 1.073 518 L CA 1.782 56.624 54.840 0.003 0.000 0.753 518 L CB -1.180 40.753 42.059 -0.209 0.000 0.890 518 L HN 0.223 nan 8.230 nan 0.000 0.432 519 R N -0.645 119.984 120.500 0.215 0.000 2.120 519 R HA -0.139 4.201 4.340 -0.001 0.000 0.234 519 R C 1.998 178.368 176.300 0.118 0.000 1.123 519 R CA 1.270 57.475 56.100 0.175 0.000 0.975 519 R CB -0.156 30.212 30.300 0.115 0.000 0.866 519 R HN 0.355 nan 8.270 nan 0.000 0.446 520 A N -0.478 122.386 122.820 0.074 0.000 2.209 520 A HA -0.079 4.241 4.320 -0.001 0.000 0.212 520 A C 0.172 177.568 177.584 -0.314 0.000 1.158 520 A CA 0.955 52.919 52.037 -0.121 0.000 0.742 520 A CB -0.189 18.703 19.000 -0.180 0.000 0.790 520 A HN 0.512 nan 8.150 nan 0.000 0.472 521 H N -1.358 117.800 119.070 0.148 0.000 2.676 521 H HA 0.215 4.770 4.556 -0.001 0.000 0.238 521 H C 1.395 176.862 175.328 0.231 0.000 1.276 521 H CA 0.203 56.355 56.048 0.173 0.000 0.983 521 H CB 0.411 30.285 29.762 0.188 0.000 2.000 521 H HN 0.367 nan 8.280 nan 0.000 0.584 522 S N 0.483 116.308 115.700 0.209 0.000 2.381 522 S HA -0.381 4.089 4.470 -0.001 0.000 0.230 522 S C 1.938 176.509 174.600 -0.047 0.000 1.052 522 S CA 2.096 60.338 58.200 0.070 0.000 1.068 522 S CB -0.497 62.717 63.200 0.024 0.000 0.918 522 S HN 0.820 nan 8.310 nan 0.000 0.448 523 N N 2.053 120.762 118.700 0.013 0.000 2.258 523 N HA -0.099 4.640 4.740 -0.001 0.000 0.187 523 N C 1.454 176.945 175.510 -0.031 0.000 1.012 523 N CA 1.277 54.319 53.050 -0.013 0.000 0.870 523 N CB -0.629 37.869 38.487 0.019 0.000 0.977 523 N HN 0.417 nan 8.380 nan 0.000 0.434 524 L N -0.327 120.908 121.223 0.020 0.000 2.509 524 L HA 0.246 4.585 4.340 -0.001 0.000 0.222 524 L C 2.530 179.313 176.870 -0.144 0.000 1.123 524 L CA 0.246 55.108 54.840 0.037 0.000 0.856 524 L CB -0.525 41.648 42.059 0.190 0.000 0.985 524 L HN 0.361 nan 8.230 nan 0.000 0.456 525 G N 1.011 109.397 108.800 -0.691 0.000 2.663 525 G HA2 -0.407 3.552 3.960 -0.001 0.000 0.222 525 G HA3 -0.407 3.552 3.960 -0.001 0.000 0.222 525 G C 1.581 176.184 174.900 -0.496 0.000 1.146 525 G CA 1.174 45.460 45.100 -1.357 0.000 0.764 525 G HN 0.500 nan 8.290 nan 0.000 0.608 526 A N -0.532 122.143 122.820 -0.241 0.000 2.208 526 A HA 0.283 4.603 4.320 -0.001 0.000 0.209 526 A C 2.279 179.866 177.584 0.006 0.000 1.161 526 A CA 0.883 52.866 52.037 -0.089 0.000 0.782 526 A CB -0.038 18.927 19.000 -0.059 0.000 0.816 526 A HN 0.400 nan 8.150 nan 0.000 0.477 527 R N -1.808 118.710 120.500 0.029 0.000 2.397 527 R HA 0.318 4.658 4.340 -0.001 0.000 0.241 527 R C -0.734 175.660 176.300 0.157 0.000 0.914 527 R CA -0.116 56.046 56.100 0.103 0.000 1.071 527 R CB 0.380 30.736 30.300 0.093 0.000 1.116 527 R HN 0.345 nan 8.270 nan 0.000 0.524 528 L N 0.759 122.102 121.223 0.198 0.000 2.349 528 L HA 0.396 4.736 4.340 -0.001 0.000 0.278 528 L C -1.033 175.983 176.870 0.244 0.000 0.996 528 L CA -0.062 54.927 54.840 0.248 0.000 0.825 528 L CB 2.179 44.433 42.059 0.325 0.000 1.243 528 L HN -0.164 nan 8.230 nan 0.000 0.412 529 T N 6.053 120.692 114.554 0.142 0.000 2.771 529 T HA 0.547 4.897 4.350 -0.001 0.000 0.281 529 T C -0.113 174.619 174.700 0.054 0.000 0.982 529 T CA -0.350 61.804 62.100 0.091 0.000 0.978 529 T CB 0.750 69.659 68.868 0.069 0.000 0.930 529 T HN 0.415 nan 8.240 nan 0.000 0.447 530 L N 3.274 124.516 121.223 0.032 0.000 2.350 530 L HA 0.488 4.828 4.340 -0.001 0.000 0.275 530 L C 0.620 177.480 176.870 -0.017 0.000 1.099 530 L CA -0.501 54.340 54.840 0.002 0.000 0.808 530 L CB 0.791 42.844 42.059 -0.010 0.000 1.149 530 L HN 0.550 nan 8.230 nan 0.000 0.442 531 E N 3.285 123.487 120.200 0.003 0.000 2.222 531 E HA 0.548 4.898 4.350 -0.001 0.000 0.267 531 E C -1.186 175.424 176.600 0.017 0.000 0.884 531 E CA -0.628 55.781 56.400 0.015 0.000 0.764 531 E CB 2.827 32.574 29.700 0.077 0.000 1.169 531 E HN 0.406 nan 8.360 nan 0.000 0.413 532 I N 1.731 122.312 120.570 0.020 0.000 2.378 532 I HA 0.310 4.480 4.170 -0.001 0.000 0.291 532 I C 0.657 176.809 176.117 0.058 0.000 0.992 532 I CA -0.636 60.682 61.300 0.029 0.000 1.154 532 I CB 1.813 39.827 38.000 0.022 0.000 1.315 532 I HN 0.498 nan 8.210 nan 0.000 0.448 533 G N 3.460 112.293 108.800 0.054 0.000 2.442 533 G HA2 0.062 4.022 3.960 -0.001 0.000 0.249 533 G HA3 0.062 4.022 3.960 -0.001 0.000 0.249 533 G C 0.633 175.582 174.900 0.081 0.000 1.263 533 G CA -0.242 44.901 45.100 0.073 0.000 0.846 533 G HN 0.853 nan 8.290 nan 0.000 0.555 534 E N 1.054 121.325 120.200 0.119 0.000 2.097 534 E HA -0.245 4.105 4.350 -0.001 0.000 0.196 534 E C 2.130 178.768 176.600 0.064 0.000 1.000 534 E CA 1.846 58.319 56.400 0.121 0.000 0.804 534 E CB 0.127 29.910 29.700 0.139 0.000 0.740 534 E HN 0.708 nan 8.360 nan 0.000 0.454 535 E N 0.485 120.709 120.200 0.040 0.000 2.219 535 E HA -0.235 4.115 4.350 -0.001 0.000 0.198 535 E C 1.242 177.845 176.600 0.005 0.000 0.998 535 E CA 1.540 57.946 56.400 0.011 0.000 0.818 535 E CB -0.354 29.340 29.700 -0.010 0.000 0.741 535 E HN 0.524 nan 8.360 nan 0.000 0.477 536 Q N 0.497 120.304 119.800 0.012 0.000 2.182 536 Q HA 0.276 4.616 4.340 -0.001 0.000 0.270 536 Q C -0.315 175.694 176.000 0.014 0.000 0.861 536 Q CA -0.270 55.535 55.803 0.004 0.000 1.098 536 Q CB 0.089 28.822 28.738 -0.008 0.000 1.188 536 Q HN 0.187 nan 8.270 nan 0.000 0.464 537 L N 3.762 125.002 121.223 0.029 0.000 2.540 537 L HA 0.118 4.457 4.340 -0.001 0.000 0.276 537 L C -1.503 175.380 176.870 0.021 0.000 1.212 537 L CA -0.980 53.880 54.840 0.034 0.000 0.893 537 L CB -0.022 42.069 42.059 0.052 0.000 1.138 537 L HN 0.199 nan 8.230 nan 0.000 0.491 538 P HA 0.121 nan 4.420 nan 0.000 0.286 538 P C -0.300 177.010 177.300 0.017 0.000 1.293 538 P CA -0.566 62.543 63.100 0.014 0.000 0.770 538 P CB 0.660 32.369 31.700 0.015 0.000 1.206 539 E N -0.445 119.763 120.200 0.014 0.000 2.392 539 E HA -0.027 4.323 4.350 -0.001 0.000 0.256 539 E C 1.098 177.707 176.600 0.015 0.000 1.145 539 E CA -0.065 56.343 56.400 0.013 0.000 0.929 539 E CB 0.566 30.272 29.700 0.010 0.000 0.998 539 E HN 0.339 nan 8.360 nan 0.000 0.442 540 Q N 1.902 121.710 119.800 0.013 0.000 2.112 540 Q HA -0.209 4.130 4.340 -0.001 0.000 0.206 540 Q C 1.751 177.758 176.000 0.011 0.000 0.987 540 Q CA 2.452 58.262 55.803 0.012 0.000 0.858 540 Q CB -0.375 28.368 28.738 0.008 0.000 0.905 540 Q HN 0.636 nan 8.270 nan 0.000 0.420 541 A N -0.710 122.117 122.820 0.011 0.000 1.892 541 A HA -0.194 4.126 4.320 -0.001 0.000 0.218 541 A C 2.271 179.866 177.584 0.019 0.000 1.188 541 A CA 1.928 53.973 52.037 0.012 0.000 0.631 541 A CB -0.949 18.058 19.000 0.012 0.000 0.822 541 A HN 0.294 nan 8.150 nan 0.000 0.447 542 V N -0.151 119.776 119.914 0.023 0.000 2.358 542 V HA -0.216 3.903 4.120 -0.001 0.000 0.246 542 V C 2.517 178.634 176.094 0.037 0.000 1.047 542 V CA 1.661 63.980 62.300 0.032 0.000 1.035 542 V CB -0.725 31.115 31.823 0.028 0.000 0.658 542 V HN 0.564 nan 8.190 nan 0.000 0.452 543 L N -0.186 121.054 121.223 0.028 0.000 2.013 543 L HA -0.259 4.081 4.340 -0.001 0.000 0.212 543 L C 2.644 179.528 176.870 0.024 0.000 1.073 543 L CA 2.027 56.882 54.840 0.025 0.000 0.753 543 L CB -0.405 41.665 42.059 0.018 0.000 0.890 543 L HN 0.429 nan 8.230 nan 0.000 0.432 544 E N -0.899 119.312 120.200 0.017 0.000 2.107 544 E HA -0.219 4.131 4.350 -0.001 0.000 0.191 544 E C 2.178 178.786 176.600 0.013 0.000 0.982 544 E CA 0.710 57.116 56.400 0.010 0.000 0.809 544 E CB -0.001 29.701 29.700 0.003 0.000 0.756 544 E HN 0.506 nan 8.360 nan 0.000 0.459 545 Q N 0.678 120.492 119.800 0.023 0.000 2.096 545 Q HA -0.151 4.188 4.340 -0.001 0.000 0.204 545 Q C 2.287 178.314 176.000 0.046 0.000 0.982 545 Q CA 1.049 56.869 55.803 0.028 0.000 0.850 545 Q CB -0.095 28.669 28.738 0.043 0.000 0.901 545 Q HN 0.291 nan 8.270 nan 0.000 0.422 546 L N 0.247 121.521 121.223 0.085 0.000 2.017 546 L HA -0.185 4.154 4.340 -0.001 0.000 0.208 546 L C 1.889 178.808 176.870 0.082 0.000 1.073 546 L CA 1.620 56.545 54.840 0.141 0.000 0.745 546 L CB -0.506 41.630 42.059 0.127 0.000 0.894 546 L HN 0.332 nan 8.230 nan 0.000 0.432 547 T N -0.469 114.110 114.554 0.041 0.000 2.788 547 T HA -0.191 4.159 4.350 -0.001 0.000 0.268 547 T C 1.913 176.613 174.700 -0.000 0.000 1.044 547 T CA 1.257 63.369 62.100 0.020 0.000 1.139 547 T CB -0.179 68.690 68.868 0.003 0.000 0.867 547 T HN 0.368 nan 8.240 nan 0.000 0.454 548 R N 0.253 120.742 120.500 -0.018 0.000 2.115 548 R HA 0.106 4.446 4.340 -0.001 0.000 0.226 548 R C 2.683 178.934 176.300 -0.081 0.000 1.100 548 R CA 0.683 56.758 56.100 -0.040 0.000 0.980 548 R CB -0.088 30.188 30.300 -0.040 0.000 0.875 548 R HN 0.062 nan 8.270 nan 0.000 0.445 549 R N 0.999 121.421 120.500 -0.129 0.000 2.070 549 R HA -0.038 4.301 4.340 -0.001 0.000 0.232 549 R C 2.167 178.337 176.300 -0.217 0.000 1.138 549 R CA 1.409 57.318 56.100 -0.318 0.000 0.936 549 R CB -0.908 29.011 30.300 -0.635 0.000 0.839 549 R HN 0.170 nan 8.270 nan 0.000 0.429 550 L N -0.202 121.002 121.223 -0.033 0.000 2.012 550 L HA -0.164 4.176 4.340 -0.001 0.000 0.210 550 L C 2.557 179.491 176.870 0.107 0.000 1.073 550 L CA 1.722 56.636 54.840 0.123 0.000 0.748 550 L CB -0.499 41.666 42.059 0.176 0.000 0.891 550 L HN 0.144 nan 8.230 nan 0.000 0.431 551 R N 0.940 121.464 120.500 0.040 0.000 2.112 551 R HA -0.235 4.105 4.340 -0.001 0.000 0.242 551 R C 2.121 178.419 176.300 -0.003 0.000 1.137 551 R CA 2.070 58.178 56.100 0.014 0.000 0.944 551 R CB -0.274 30.022 30.300 -0.007 0.000 0.857 551 R HN 0.407 nan 8.270 nan 0.000 0.435 552 E N 0.025 120.209 120.200 -0.026 0.000 2.209 552 E HA -0.181 4.169 4.350 -0.001 0.000 0.196 552 E C 1.634 178.230 176.600 -0.007 0.000 0.993 552 E CA 1.293 57.673 56.400 -0.032 0.000 0.819 552 E CB -0.116 29.547 29.700 -0.061 0.000 0.745 552 E HN 0.424 nan 8.360 nan 0.000 0.477 553 L N -0.534 120.713 121.223 0.040 0.000 2.591 553 L HA 0.202 4.542 4.340 -0.001 0.000 0.228 553 L C 1.508 178.416 176.870 0.062 0.000 1.133 553 L CA 0.311 55.228 54.840 0.129 0.000 0.880 553 L CB 0.037 42.266 42.059 0.282 0.000 1.033 553 L HN 0.342 nan 8.230 nan 0.000 0.450 554 G N -0.211 108.570 108.800 -0.032 0.000 2.253 554 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.251 554 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.251 554 G C 0.203 174.946 174.900 -0.261 0.000 0.998 554 G CA -0.288 44.696 45.100 -0.194 0.000 0.621 554 G HN 0.195 nan 8.290 nan 0.000 0.524 555 F N 2.331 122.294 119.950 0.022 0.000 2.371 555 F HA 0.607 5.133 4.527 -0.001 0.000 0.329 555 F C 1.156 176.963 175.800 0.012 0.000 1.107 555 F CA 0.093 58.109 58.000 0.027 0.000 1.137 555 F CB 1.558 40.586 39.000 0.047 0.000 1.214 555 F HN 0.243 nan 8.300 nan 0.000 0.536 556 S N 2.116 117.931 115.700 0.192 0.000 2.621 556 S HA 0.804 5.274 4.470 -0.001 0.000 0.302 556 S C -1.184 173.441 174.600 0.041 0.000 1.093 556 S CA -0.841 57.406 58.200 0.079 0.000 1.017 556 S CB 2.068 65.286 63.200 0.030 0.000 1.077 556 S HN 0.555 nan 8.310 nan 0.000 0.517 557 L N 0.740 121.946 121.223 -0.028 0.000 2.333 557 L HA 0.857 5.196 4.340 -0.001 0.000 0.269 557 L C -0.540 176.206 176.870 -0.206 0.000 1.010 557 L CA 0.120 54.916 54.840 -0.075 0.000 0.818 557 L CB 2.109 44.150 42.059 -0.030 0.000 1.306 557 L HN 0.887 nan 8.230 nan 0.000 0.430 558 S N 2.552 118.100 115.700 -0.253 0.000 2.651 558 S HA 0.813 5.282 4.470 -0.001 0.000 0.279 558 S C -1.720 172.781 174.600 -0.166 0.000 1.148 558 S CA -0.496 57.470 58.200 -0.391 0.000 0.837 558 S CB 1.737 64.346 63.200 -0.986 0.000 1.138 558 S HN 0.415 nan 8.310 nan 0.000 0.478 559 L N 2.274 123.431 121.223 -0.110 0.000 2.342 559 L HA 0.636 4.976 4.340 -0.001 0.000 0.271 559 L C -0.050 176.897 176.870 0.128 0.000 1.008 559 L CA -0.262 54.593 54.840 0.024 0.000 0.818 559 L CB 1.550 43.626 42.059 0.028 0.000 1.296 559 L HN 0.863 nan 8.230 nan 0.000 0.427 560 Q N 1.225 121.130 119.800 0.174 0.000 2.587 560 Q HA 0.706 5.046 4.340 -0.001 0.000 0.293 560 Q C -0.622 175.516 176.000 0.230 0.000 1.083 560 Q CA -0.913 55.021 55.803 0.218 0.000 0.792 560 Q CB 1.524 30.378 28.738 0.194 0.000 1.484 560 Q HN 0.407 nan 8.270 nan 0.000 0.446 561 R N -0.525 120.109 120.500 0.222 0.000 3.516 561 R HA -0.207 4.132 4.340 -0.001 0.000 0.271 561 R C -1.022 175.442 176.300 0.274 0.000 1.098 561 R CA 0.607 56.830 56.100 0.206 0.000 0.732 561 R CB -1.986 28.391 30.300 0.127 0.000 1.152 561 R HN 0.571 nan 8.270 nan 0.000 0.455 562 F N -0.458 119.603 119.950 0.184 0.000 2.382 562 F HA 0.477 5.004 4.527 -0.001 0.000 0.331 562 F C 1.472 177.419 175.800 0.245 0.000 1.121 562 F CA 1.465 59.576 58.000 0.184 0.000 1.183 562 F CB 1.388 40.469 39.000 0.136 0.000 1.207 562 F HN 0.112 nan 8.300 nan 0.000 0.555 563 G N 2.161 110.491 108.800 -0.785 0.000 3.514 563 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.197 563 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.197 563 G C 1.207 175.914 174.900 -0.321 0.000 1.098 563 G CA 0.001 44.803 45.100 -0.496 0.000 0.884 563 G HN 1.212 nan 8.290 nan 0.000 0.433 564 G N 0.191 108.922 108.800 -0.116 0.000 2.470 564 G HA2 0.057 4.016 3.960 -0.001 0.000 0.220 564 G HA3 0.057 4.016 3.960 -0.001 0.000 0.220 564 G C 1.181 176.020 174.900 -0.103 0.000 1.121 564 G CA 0.960 46.036 45.100 -0.040 0.000 0.766 564 G HN 0.431 nan 8.290 nan 0.000 0.553 565 R N -0.345 120.007 120.500 -0.247 0.000 2.767 565 R HA 0.214 4.554 4.340 -0.001 0.000 0.377 565 R C 0.701 176.959 176.300 -0.069 0.000 1.151 565 R CA -0.725 55.302 56.100 -0.122 0.000 1.046 565 R CB -0.394 29.875 30.300 -0.051 0.000 1.404 565 R HN 0.331 nan 8.270 nan 0.000 0.580 566 F N 2.316 122.159 119.950 -0.178 0.000 2.250 566 F HA -0.210 4.317 4.527 -0.001 0.000 0.301 566 F C 2.126 177.991 175.800 0.108 0.000 1.077 566 F CA 1.714 59.734 58.000 0.035 0.000 1.348 566 F CB 0.141 39.210 39.000 0.115 0.000 1.040 566 F HN 0.079 nan 8.300 nan 0.000 0.509 567 S N 0.394 116.083 115.700 -0.017 0.000 2.469 567 S HA -0.253 4.216 4.470 -0.001 0.000 0.238 567 S C 1.864 176.398 174.600 -0.110 0.000 0.998 567 S CA 1.022 59.169 58.200 -0.087 0.000 0.957 567 S CB -1.083 62.115 63.200 -0.003 0.000 0.764 567 S HN 0.699 nan 8.310 nan 0.000 0.514 568 M N -0.327 119.242 119.600 -0.052 0.000 2.563 568 M HA 0.374 4.854 4.480 -0.001 0.000 0.231 568 M C 1.464 177.737 176.300 -0.045 0.000 1.136 568 M CA 0.157 55.447 55.300 -0.017 0.000 1.026 568 M CB -0.404 32.230 32.600 0.058 0.000 1.597 568 M HN 0.176 nan 8.290 nan 0.000 0.495 569 I N 2.023 122.488 120.570 -0.175 0.000 2.423 569 I HA -0.110 4.059 4.170 -0.001 0.000 0.254 569 I C 2.128 178.153 176.117 -0.153 0.000 1.151 569 I CA 1.452 62.618 61.300 -0.222 0.000 1.421 569 I CB -0.694 36.946 38.000 -0.599 0.000 1.079 569 I HN 0.470 nan 8.210 nan 0.000 0.431 570 G N -0.462 108.258 108.800 -0.133 0.000 2.448 570 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.218 570 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.218 570 G C 1.377 176.242 174.900 -0.058 0.000 1.135 570 G CA 0.646 45.695 45.100 -0.086 0.000 0.784 570 G HN 0.522 nan 8.290 nan 0.000 0.543 571 N N -0.178 118.493 118.700 -0.049 0.000 2.461 571 N HA 0.208 4.948 4.740 -0.001 0.000 0.188 571 N C 1.725 177.215 175.510 -0.034 0.000 1.134 571 N CA -0.155 52.876 53.050 -0.032 0.000 0.878 571 N CB 0.190 38.667 38.487 -0.017 0.000 0.972 571 N HN 0.221 nan 8.380 nan 0.000 0.456 572 L N -0.054 121.139 121.223 -0.050 0.000 2.249 572 L HA 0.165 4.504 4.340 -0.001 0.000 0.207 572 L C 2.401 179.234 176.870 -0.062 0.000 1.090 572 L CA 0.272 55.073 54.840 -0.065 0.000 0.802 572 L CB -0.334 41.663 42.059 -0.105 0.000 0.947 572 L HN 0.191 nan 8.230 nan 0.000 0.453 573 A N 1.379 124.166 122.820 -0.054 0.000 1.908 573 A HA -0.231 4.089 4.320 -0.001 0.000 0.218 573 A C 2.222 179.784 177.584 -0.036 0.000 1.181 573 A CA 1.722 53.732 52.037 -0.044 0.000 0.627 573 A CB -0.620 18.358 19.000 -0.036 0.000 0.818 573 A HN 0.528 nan 8.150 nan 0.000 0.445 574 R N -0.076 120.405 120.500 -0.032 0.000 2.357 574 R HA 0.096 4.436 4.340 -0.001 0.000 0.202 574 R C 0.877 177.162 176.300 -0.026 0.000 1.047 574 R CA 1.131 57.216 56.100 -0.026 0.000 1.034 574 R CB -0.483 29.804 30.300 -0.021 0.000 0.875 574 R HN 0.503 nan 8.270 nan 0.000 0.473 575 L N -0.008 121.195 121.223 -0.033 0.000 2.556 575 L HA 0.274 4.614 4.340 -0.001 0.000 0.226 575 L C 0.926 177.773 176.870 -0.038 0.000 1.089 575 L CA 0.337 55.157 54.840 -0.034 0.000 0.864 575 L CB 0.143 42.178 42.059 -0.040 0.000 1.067 575 L HN 0.467 nan 8.230 nan 0.000 0.477 576 G N 2.182 110.958 108.800 -0.041 0.000 2.386 576 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.295 576 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.295 576 G C 0.167 175.034 174.900 -0.055 0.000 0.979 576 G CA 0.057 45.132 45.100 -0.041 0.000 1.193 576 G HN 0.206 nan 8.290 nan 0.000 0.508 577 L N -0.748 120.428 121.223 -0.078 0.000 2.473 577 L HA 0.387 4.727 4.340 -0.001 0.000 0.268 577 L C 2.022 178.818 176.870 -0.123 0.000 1.215 577 L CA 0.011 54.779 54.840 -0.119 0.000 0.823 577 L CB 0.439 42.407 42.059 -0.153 0.000 1.099 577 L HN 0.328 nan 8.230 nan 0.000 0.483 578 A N 1.830 124.530 122.820 -0.201 0.000 1.898 578 A HA 0.026 4.346 4.320 -0.001 0.000 0.214 578 A C 0.242 177.825 177.584 -0.001 0.000 1.183 578 A CA 1.280 53.246 52.037 -0.119 0.000 0.622 578 A CB -0.103 18.810 19.000 -0.145 0.000 0.824 578 A HN 0.741 nan 8.150 nan 0.000 0.444 579 Y N -4.599 115.713 120.300 0.021 0.000 2.725 579 Y HA 0.705 5.254 4.550 -0.001 0.000 0.333 579 Y C -1.260 174.634 175.900 -0.010 0.000 1.242 579 Y CA -1.873 56.245 58.100 0.030 0.000 1.059 579 Y CB 0.689 39.220 38.460 0.119 0.000 1.306 579 Y HN -0.057 nan 8.280 nan 0.000 0.454 580 L N 2.525 123.876 121.223 0.213 0.000 2.349 580 L HA 0.504 4.844 4.340 -0.001 0.000 0.278 580 L C -0.896 176.111 176.870 0.228 0.000 0.996 580 L CA -0.875 54.011 54.840 0.077 0.000 0.825 580 L CB 1.952 43.911 42.059 -0.167 0.000 1.243 580 L HN 0.657 nan 8.230 nan 0.000 0.412 581 K N 4.665 125.240 120.400 0.291 0.000 2.262 581 K HA 0.399 4.718 4.320 -0.001 0.000 0.282 581 K C -0.568 176.191 176.600 0.266 0.000 1.066 581 K CA -0.779 55.664 56.287 0.261 0.000 0.901 581 K CB 1.415 34.081 32.500 0.277 0.000 1.089 581 K HN 0.334 nan 8.250 nan 0.000 0.476 582 I N 2.767 123.481 120.570 0.240 0.000 2.496 582 I HA -0.011 4.159 4.170 -0.001 0.000 0.285 582 I C 0.629 176.919 176.117 0.288 0.000 1.080 582 I CA -0.595 60.882 61.300 0.296 0.000 1.404 582 I CB 0.400 38.534 38.000 0.223 0.000 1.403 582 I HN 0.614 nan 8.210 nan 0.000 0.539 583 D N 4.136 124.754 120.400 0.362 0.000 2.493 583 D HA 0.087 4.726 4.640 -0.001 0.000 0.240 583 D C 1.551 177.948 176.300 0.161 0.000 1.142 583 D CA 0.588 54.735 54.000 0.245 0.000 0.872 583 D CB 1.041 41.980 40.800 0.231 0.000 1.173 583 D HN 0.749 nan 8.370 nan 0.000 0.467 584 G N 2.159 111.000 108.800 0.068 0.000 2.475 584 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.220 584 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.220 584 G C 1.583 176.462 174.900 -0.035 0.000 1.125 584 G CA 1.064 46.184 45.100 0.033 0.000 0.755 584 G HN 0.597 nan 8.290 nan 0.000 0.565 585 S N -0.063 115.536 115.700 -0.169 0.000 2.419 585 S HA -0.146 4.324 4.470 -0.001 0.000 0.235 585 S C 2.003 176.440 174.600 -0.272 0.000 1.019 585 S CA 1.236 59.271 58.200 -0.275 0.000 0.982 585 S CB -0.570 62.376 63.200 -0.424 0.000 0.789 585 S HN 0.437 nan 8.310 nan 0.000 0.490 586 Y N 0.109 120.454 120.300 0.074 0.000 2.583 586 Y HA 0.373 4.923 4.550 -0.001 0.000 0.293 586 Y C 1.742 177.696 175.900 0.090 0.000 1.157 586 Y CA -0.433 57.738 58.100 0.118 0.000 1.315 586 Y CB -0.275 38.322 38.460 0.228 0.000 1.021 586 Y HN 0.298 nan 8.280 nan 0.000 0.536 587 I N -1.014 119.646 120.570 0.151 0.000 3.790 587 I HA 0.083 4.252 4.170 -0.001 0.000 0.305 587 I C 0.921 177.069 176.117 0.051 0.000 1.253 587 I CA -0.128 61.233 61.300 0.101 0.000 1.355 587 I CB 0.000 38.056 38.000 0.094 0.000 1.137 587 I HN -0.208 nan 8.210 nan 0.000 0.435 588 R N 1.966 122.478 120.500 0.020 0.000 2.480 588 R HA 0.236 4.575 4.340 -0.001 0.000 0.303 588 R C 0.888 177.190 176.300 0.003 0.000 0.985 588 R CA 0.828 56.927 56.100 -0.001 0.000 1.051 588 R CB -0.433 29.850 30.300 -0.027 0.000 0.935 588 R HN 0.318 nan 8.270 nan 0.000 0.410 589 A N 4.510 127.330 122.820 0.000 0.000 2.799 589 A HA -0.251 4.069 4.320 -0.001 0.000 0.287 589 A C 1.305 178.895 177.584 0.011 0.000 1.484 589 A CA 0.981 53.018 52.037 0.001 0.000 0.813 589 A CB -2.269 16.728 19.000 -0.005 0.000 1.009 589 A HN 0.956 nan 8.150 nan 0.000 0.545 590 I N 0.141 120.724 120.570 0.022 0.000 2.423 590 I HA -0.297 3.873 4.170 -0.001 0.000 0.254 590 I C 2.153 178.284 176.117 0.023 0.000 1.151 590 I CA 2.335 63.655 61.300 0.032 0.000 1.421 590 I CB -0.122 37.905 38.000 0.045 0.000 1.079 590 I HN 0.691 nan 8.210 nan 0.000 0.431 591 D N 0.004 120.413 120.400 0.016 0.000 2.178 591 D HA -0.248 4.391 4.640 -0.001 0.000 0.202 591 D C 1.732 178.037 176.300 0.009 0.000 0.974 591 D CA 1.213 55.219 54.000 0.012 0.000 0.841 591 D CB -0.499 40.305 40.800 0.007 0.000 0.953 591 D HN 0.501 nan 8.370 nan 0.000 0.478 592 Q N 0.593 120.397 119.800 0.007 0.000 2.107 592 Q HA 0.031 4.371 4.340 -0.001 0.000 0.195 592 Q C 0.623 176.627 176.000 0.008 0.000 0.964 592 Q CA 0.613 56.419 55.803 0.005 0.000 0.833 592 Q CB -0.282 28.457 28.738 0.001 0.000 0.910 592 Q HN 0.476 nan 8.270 nan 0.000 0.465 593 E N 2.528 122.734 120.200 0.010 0.000 2.122 593 E HA 0.088 4.438 4.350 -0.001 0.000 0.288 593 E C 0.548 177.161 176.600 0.022 0.000 1.260 593 E CA -0.104 56.304 56.400 0.013 0.000 1.344 593 E CB 0.210 29.917 29.700 0.011 0.000 1.337 593 E HN 0.244 nan 8.360 nan 0.000 0.484 594 S N 0.448 116.160 115.700 0.020 0.000 2.547 594 S HA -0.151 4.318 4.470 -0.001 0.000 0.235 594 S C 1.126 175.743 174.600 0.029 0.000 0.980 594 S CA 0.448 58.663 58.200 0.025 0.000 0.941 594 S CB 0.022 63.234 63.200 0.019 0.000 0.763 594 S HN 0.244 nan 8.310 nan 0.000 0.532 595 D N 2.394 122.810 120.400 0.026 0.000 2.203 595 D HA -0.102 4.538 4.640 -0.001 0.000 0.199 595 D C 1.787 178.116 176.300 0.049 0.000 0.997 595 D CA 1.205 55.222 54.000 0.028 0.000 0.863 595 D CB -0.166 40.645 40.800 0.018 0.000 0.928 595 D HN 0.572 nan 8.370 nan 0.000 0.458 596 K N -0.092 120.346 120.400 0.063 0.000 2.366 596 K HA 0.034 4.354 4.320 -0.001 0.000 0.198 596 K C 2.031 178.701 176.600 0.116 0.000 1.044 596 K CA 0.263 56.615 56.287 0.109 0.000 0.973 596 K CB 0.193 32.762 32.500 0.114 0.000 0.767 596 K HN 0.077 nan 8.250 nan 0.000 0.475 597 R N 0.595 121.138 120.500 0.072 0.000 2.075 597 R HA -0.082 4.258 4.340 -0.001 0.000 0.232 597 R C 2.186 178.510 176.300 0.041 0.000 1.126 597 R CA 0.732 56.862 56.100 0.050 0.000 0.963 597 R CB -0.317 30.003 30.300 0.034 0.000 0.858 597 R HN 0.041 nan 8.270 nan 0.000 0.435 598 L N 0.214 121.469 121.223 0.053 0.000 2.083 598 L HA -0.144 4.196 4.340 -0.001 0.000 0.209 598 L C 1.887 178.783 176.870 0.043 0.000 1.083 598 L CA 1.606 56.471 54.840 0.042 0.000 0.752 598 L CB -0.576 41.510 42.059 0.045 0.000 0.899 598 L HN 0.072 nan 8.230 nan 0.000 0.433 599 F N -0.246 119.639 119.950 -0.107 0.000 2.075 599 F HA -0.213 4.313 4.527 -0.001 0.000 0.297 599 F C 2.286 177.940 175.800 -0.242 0.000 1.113 599 F CA 1.486 59.361 58.000 -0.209 0.000 1.218 599 F CB -0.374 38.503 39.000 -0.204 0.000 0.984 599 F HN 0.021 nan 8.300 nan 0.000 0.472 600 I N 0.927 121.358 120.570 -0.232 0.000 2.163 600 I HA -0.308 3.861 4.170 -0.001 0.000 0.243 600 I C 2.492 178.462 176.117 -0.246 0.000 1.085 600 I CA 1.890 63.019 61.300 -0.286 0.000 1.347 600 I CB -1.610 36.343 38.000 -0.078 0.000 1.044 600 I HN 0.366 nan 8.210 nan 0.000 0.408 601 E N 0.976 121.093 120.200 -0.138 0.000 2.118 601 E HA -0.213 4.136 4.350 -0.001 0.000 0.195 601 E C 2.232 178.760 176.600 -0.120 0.000 0.992 601 E CA 1.468 57.813 56.400 -0.092 0.000 0.804 601 E CB 0.078 29.757 29.700 -0.034 0.000 0.741 601 E HN 0.444 nan 8.360 nan 0.000 0.458 602 A N 0.960 123.667 122.820 -0.188 0.000 1.897 602 A HA -0.085 4.235 4.320 -0.001 0.000 0.215 602 A C 2.145 179.588 177.584 -0.235 0.000 1.181 602 A CA 1.051 52.981 52.037 -0.178 0.000 0.620 602 A CB -0.478 18.397 19.000 -0.208 0.000 0.821 602 A HN 0.324 nan 8.150 nan 0.000 0.443 603 I N -0.709 119.553 120.570 -0.515 0.000 2.226 603 I HA -0.267 3.902 4.170 -0.001 0.000 0.245 603 I C 2.711 178.745 176.117 -0.138 0.000 1.100 603 I CA 1.773 62.858 61.300 -0.359 0.000 1.374 603 I CB -0.216 37.471 38.000 -0.522 0.000 1.057 603 I HN 0.385 nan 8.210 nan 0.000 0.413 604 Q N 1.154 120.838 119.800 -0.194 0.000 2.172 604 Q HA -0.188 4.152 4.340 -0.001 0.000 0.200 604 Q C 2.123 177.994 176.000 -0.215 0.000 0.964 604 Q CA 1.399 57.055 55.803 -0.245 0.000 0.855 604 Q CB -0.156 28.444 28.738 -0.230 0.000 0.918 604 Q HN 0.281 nan 8.270 nan 0.000 0.444 605 R N -0.470 119.998 120.500 -0.054 0.000 2.073 605 R HA -0.041 4.298 4.340 -0.001 0.000 0.234 605 R C 2.017 178.363 176.300 0.077 0.000 1.134 605 R CA 1.645 57.778 56.100 0.056 0.000 0.952 605 R CB -0.609 29.729 30.300 0.064 0.000 0.850 605 R HN 0.286 nan 8.270 nan 0.000 0.433 606 A N 0.315 123.190 122.820 0.091 0.000 1.930 606 A HA -0.022 4.298 4.320 -0.001 0.000 0.217 606 A C 2.350 179.964 177.584 0.050 0.000 1.175 606 A CA 1.569 53.667 52.037 0.101 0.000 0.627 606 A CB -0.885 18.226 19.000 0.185 0.000 0.815 606 A HN 0.538 nan 8.150 nan 0.000 0.443 607 A N -1.071 121.751 122.820 0.002 0.000 1.898 607 A HA -0.166 4.154 4.320 -0.001 0.000 0.216 607 A C 2.031 179.607 177.584 -0.013 0.000 1.181 607 A CA 1.639 53.647 52.037 -0.048 0.000 0.620 607 A CB -0.910 18.021 19.000 -0.114 0.000 0.819 607 A HN 0.592 nan 8.150 nan 0.000 0.442 608 H N 0.894 119.964 119.070 0.000 0.000 2.353 608 H HA -0.137 4.419 4.556 -0.001 0.000 0.298 608 H C 2.715 178.036 175.328 -0.011 0.000 1.103 608 H CA 1.934 57.977 56.048 -0.009 0.000 1.293 608 H CB -0.612 29.148 29.762 -0.003 0.000 1.372 608 H HN 0.669 nan 8.280 nan 0.000 0.501 609 S N 0.648 116.424 115.700 0.127 0.000 2.428 609 S HA -0.068 4.402 4.470 -0.001 0.000 0.230 609 S C 1.944 176.562 174.600 0.031 0.000 1.014 609 S CA 1.066 59.304 58.200 0.063 0.000 0.957 609 S CB -0.631 62.599 63.200 0.050 0.000 0.784 609 S HN 0.589 nan 8.310 nan 0.000 0.499 610 I N -1.852 118.730 120.570 0.021 0.000 3.928 610 I HA 0.363 4.533 4.170 -0.001 0.000 0.335 610 I C 0.130 176.244 176.117 -0.005 0.000 1.325 610 I CA 0.171 61.470 61.300 -0.003 0.000 1.107 610 I CB -0.236 37.749 38.000 -0.024 0.000 1.014 610 I HN 0.040 nan 8.210 nan 0.000 0.400 611 D N 2.128 122.538 120.400 0.017 0.000 2.716 611 D HA -0.207 4.433 4.640 -0.001 0.000 0.239 611 D C -0.854 175.438 176.300 -0.013 0.000 1.125 611 D CA 0.622 54.628 54.000 0.010 0.000 0.681 611 D CB -0.950 39.846 40.800 -0.006 0.000 1.070 611 D HN 0.429 nan 8.370 nan 0.000 0.432 612 L N 1.366 122.579 121.223 -0.016 0.000 2.353 612 L HA 0.574 4.914 4.340 -0.001 0.000 0.270 612 L C -2.251 174.605 176.870 -0.022 0.000 1.003 612 L CA -1.725 53.096 54.840 -0.031 0.000 0.862 612 L CB 1.364 43.386 42.059 -0.060 0.000 1.221 612 L HN -0.148 nan 8.230 nan 0.000 0.430 613 P HA 0.152 nan 4.420 nan 0.000 0.271 613 P C -0.980 176.385 177.300 0.109 0.000 1.216 613 P CA -0.316 62.792 63.100 0.012 0.000 0.776 613 P CB 0.970 32.614 31.700 -0.093 0.000 0.881 614 L N 3.735 125.018 121.223 0.100 0.000 2.322 614 L HA 0.472 4.811 4.340 -0.001 0.000 0.279 614 L C 0.411 177.359 176.870 0.129 0.000 1.036 614 L CA -0.316 54.580 54.840 0.094 0.000 0.807 614 L CB 0.727 42.795 42.059 0.015 0.000 1.226 614 L HN 0.304 nan 8.230 nan 0.000 0.433 615 I N 2.272 122.907 120.570 0.109 0.000 2.466 615 I HA 0.530 4.700 4.170 -0.001 0.000 0.289 615 I C -0.153 176.006 176.117 0.069 0.000 1.026 615 I CA -0.827 60.501 61.300 0.046 0.000 1.078 615 I CB 1.976 39.957 38.000 -0.033 0.000 1.249 615 I HN 0.651 nan 8.210 nan 0.000 0.429 616 A N 5.997 128.850 122.820 0.055 0.000 2.362 616 A HA 0.443 4.763 4.320 -0.001 0.000 0.276 616 A C -0.057 177.581 177.584 0.089 0.000 1.153 616 A CA -0.309 51.779 52.037 0.085 0.000 0.813 616 A CB 0.205 19.253 19.000 0.079 0.000 1.081 616 A HN 0.759 nan 8.150 nan 0.000 0.507 617 E N 0.992 121.257 120.200 0.108 0.000 2.319 617 E HA 0.419 4.769 4.350 -0.001 0.000 0.268 617 E C -0.286 176.364 176.600 0.084 0.000 1.050 617 E CA -0.737 55.723 56.400 0.100 0.000 0.878 617 E CB 0.632 30.398 29.700 0.110 0.000 1.066 617 E HN 0.624 nan 8.360 nan 0.000 0.406 618 R N -0.396 120.151 120.500 0.078 0.000 3.416 618 R HA -0.165 4.175 4.340 -0.001 0.000 0.263 618 R C -0.763 175.555 176.300 0.031 0.000 1.053 618 R CA -0.091 56.040 56.100 0.051 0.000 0.705 618 R CB -2.054 28.267 30.300 0.034 0.000 1.124 618 R HN 0.211 nan 8.270 nan 0.000 0.444 619 V N 1.080 121.022 119.914 0.047 0.000 2.446 619 V HA -0.024 4.096 4.120 -0.001 0.000 0.276 619 V C 1.514 177.543 176.094 -0.108 0.000 1.030 619 V CA 0.688 62.990 62.300 0.003 0.000 1.033 619 V CB 1.284 33.156 31.823 0.081 0.000 0.993 619 V HN 0.336 nan 8.190 nan 0.000 0.477 620 E N 1.997 122.136 120.200 -0.101 0.000 2.447 620 E HA 0.144 4.494 4.350 -0.001 0.000 0.204 620 E C 0.341 176.851 176.600 -0.150 0.000 0.977 620 E CA 0.225 56.550 56.400 -0.124 0.000 0.950 620 E CB 0.917 30.576 29.700 -0.068 0.000 0.975 620 E HN 0.690 nan 8.360 nan 0.000 0.496 621 T N 0.129 114.603 114.554 -0.134 0.000 2.933 621 T HA 0.085 4.435 4.350 -0.001 0.000 0.305 621 T C 0.254 174.902 174.700 -0.087 0.000 1.092 621 T CA -0.632 61.409 62.100 -0.098 0.000 1.008 621 T CB 1.739 70.573 68.868 -0.056 0.000 1.102 621 T HN -0.108 nan 8.240 nan 0.000 0.469 622 E N 1.992 122.149 120.200 -0.072 0.000 2.118 622 E HA -0.108 4.242 4.350 -0.001 0.000 0.195 622 E C 2.131 178.722 176.600 -0.016 0.000 0.992 622 E CA 1.444 57.820 56.400 -0.040 0.000 0.804 622 E CB -0.323 29.359 29.700 -0.030 0.000 0.741 622 E HN 0.849 nan 8.360 nan 0.000 0.458 623 G N 1.403 110.193 108.800 -0.017 0.000 2.418 623 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.217 623 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.217 623 G C 1.482 176.384 174.900 0.003 0.000 1.158 623 G CA 0.741 45.838 45.100 -0.005 0.000 0.771 623 G HN 0.274 nan 8.290 nan 0.000 0.545 624 E N -0.306 119.893 120.200 -0.002 0.000 2.031 624 E HA -0.105 4.245 4.350 -0.001 0.000 0.193 624 E C 2.374 178.990 176.600 0.027 0.000 0.994 624 E CA 0.868 57.275 56.400 0.011 0.000 0.800 624 E CB -0.240 29.462 29.700 0.004 0.000 0.752 624 E HN 0.306 nan 8.360 nan 0.000 0.447 625 L N 0.965 122.204 121.223 0.026 0.000 2.013 625 L HA -0.257 4.082 4.340 -0.001 0.000 0.212 625 L C 2.375 179.276 176.870 0.052 0.000 1.073 625 L CA 2.184 57.062 54.840 0.064 0.000 0.753 625 L CB -0.897 41.213 42.059 0.085 0.000 0.890 625 L HN 0.032 nan 8.230 nan 0.000 0.432 626 S N -1.466 114.255 115.700 0.034 0.000 2.359 626 S HA -0.172 4.298 4.470 -0.001 0.000 0.224 626 S C 1.934 176.551 174.600 0.028 0.000 1.035 626 S CA 1.663 59.880 58.200 0.029 0.000 1.018 626 S CB -0.483 62.728 63.200 0.019 0.000 0.876 626 S HN 0.339 nan 8.310 nan 0.000 0.448 627 V N 1.890 121.820 119.914 0.027 0.000 2.270 627 V HA -0.130 3.989 4.120 -0.001 0.000 0.245 627 V C 2.302 178.414 176.094 0.031 0.000 1.043 627 V CA 1.962 64.279 62.300 0.028 0.000 1.014 627 V CB -0.707 31.133 31.823 0.027 0.000 0.645 627 V HN 0.493 nan 8.190 nan 0.000 0.447 628 I N -0.144 120.448 120.570 0.037 0.000 2.118 628 I HA -0.332 3.837 4.170 -0.001 0.000 0.241 628 I C 2.760 178.899 176.117 0.036 0.000 1.070 628 I CA 2.185 63.508 61.300 0.038 0.000 1.327 628 I CB -0.496 37.534 38.000 0.049 0.000 1.034 628 I HN 0.222 nan 8.210 nan 0.000 0.405 629 R N 1.101 121.623 120.500 0.038 0.000 2.083 629 R HA -0.225 4.114 4.340 -0.001 0.000 0.237 629 R C 2.145 178.466 176.300 0.036 0.000 1.137 629 R CA 1.964 58.084 56.100 0.034 0.000 0.951 629 R CB -0.229 30.090 30.300 0.031 0.000 0.851 629 R HN 0.432 nan 8.270 nan 0.000 0.434 630 E N -0.163 120.056 120.200 0.032 0.000 2.204 630 E HA -0.195 4.155 4.350 -0.001 0.000 0.195 630 E C 1.788 178.410 176.600 0.037 0.000 0.990 630 E CA 1.289 57.708 56.400 0.032 0.000 0.821 630 E CB -0.040 29.676 29.700 0.026 0.000 0.750 630 E HN 0.469 nan 8.360 nan 0.000 0.477 631 M N -0.845 118.776 119.600 0.035 0.000 2.561 631 M HA 0.094 4.573 4.480 -0.001 0.000 0.238 631 M C 1.048 177.379 176.300 0.051 0.000 1.131 631 M CA 0.611 55.932 55.300 0.034 0.000 1.046 631 M CB 0.836 33.446 32.600 0.016 0.000 1.532 631 M HN 0.295 nan 8.290 nan 0.000 0.497 632 G N 0.815 109.654 108.800 0.066 0.000 2.176 632 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.232 632 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.232 632 G C -0.149 174.812 174.900 0.100 0.000 0.986 632 G CA -0.589 44.575 45.100 0.107 0.000 0.643 632 G HN 0.275 nan 8.290 nan 0.000 0.522 633 L N -0.080 121.179 121.223 0.060 0.000 2.483 633 L HA 0.349 4.688 4.340 -0.001 0.000 0.276 633 L C 1.715 178.657 176.870 0.121 0.000 1.213 633 L CA 0.068 54.948 54.840 0.066 0.000 0.843 633 L CB 0.109 42.190 42.059 0.037 0.000 1.107 633 L HN 0.236 nan 8.230 nan 0.000 0.487 634 Y N 1.977 122.272 120.300 -0.009 0.000 2.184 634 Y HA 0.211 4.761 4.550 -0.001 0.000 0.290 634 Y C 1.042 176.911 175.900 -0.052 0.000 1.129 634 Y CA 0.776 58.868 58.100 -0.015 0.000 1.144 634 Y CB -0.009 38.450 38.460 -0.002 0.000 0.995 634 Y HN 0.496 nan 8.280 nan 0.000 0.513 635 G N -0.747 107.956 108.800 -0.162 0.000 2.672 635 G HA2 0.554 4.513 3.960 -0.001 0.000 0.292 635 G HA3 0.554 4.513 3.960 -0.001 0.000 0.292 635 G C -1.934 172.860 174.900 -0.176 0.000 1.375 635 G CA -0.166 44.737 45.100 -0.329 0.000 0.890 635 G HN 0.470 nan 8.290 nan 0.000 0.476 636 V N -1.670 118.110 119.914 -0.224 0.000 3.049 636 V HA 0.942 5.061 4.120 -0.001 0.000 0.309 636 V C -1.059 174.969 176.094 -0.109 0.000 1.148 636 V CA -1.030 61.222 62.300 -0.080 0.000 0.990 636 V CB 1.398 33.255 31.823 0.057 0.000 1.039 636 V HN 1.282 nan 8.190 nan 0.000 0.430 637 Q N 1.876 121.727 119.800 0.085 0.000 2.416 637 Q HA 0.991 5.330 4.340 -0.001 0.000 0.281 637 Q C -0.471 175.690 176.000 0.270 0.000 1.067 637 Q CA 0.155 56.045 55.803 0.146 0.000 0.809 637 Q CB 1.907 30.664 28.738 0.031 0.000 1.418 637 Q HN 2.489 nan 8.270 nan 0.000 0.411 638 G N 0.460 109.444 108.800 0.307 0.000 2.356 638 G HA2 0.039 3.998 3.960 -0.001 0.000 0.300 638 G HA3 0.039 3.998 3.960 -0.001 0.000 0.300 638 G C -0.486 174.434 174.900 0.034 0.000 1.331 638 G CA -0.281 44.894 45.100 0.125 0.000 0.905 638 G HN 0.550 nan 8.290 nan 0.000 0.587 639 Q N -0.847 118.932 119.800 -0.036 0.000 2.297 639 Q HA -0.099 4.241 4.340 -0.001 0.000 0.208 639 Q C 2.620 178.515 176.000 -0.176 0.000 0.981 639 Q CA 1.410 57.177 55.803 -0.060 0.000 0.876 639 Q CB -0.116 28.599 28.738 -0.039 0.000 0.921 639 Q HN 0.487 nan 8.270 nan 0.000 0.446 640 L N -0.299 120.694 121.223 -0.384 0.000 2.129 640 L HA -0.180 4.159 4.340 -0.001 0.000 0.212 640 L C 1.044 177.532 176.870 -0.637 0.000 1.087 640 L CA 1.801 56.268 54.840 -0.622 0.000 0.757 640 L CB -0.190 41.274 42.059 -0.992 0.000 0.896 640 L HN 0.161 nan 8.230 nan 0.000 0.434 641 F N -0.216 119.721 119.950 -0.022 0.000 2.664 641 F HA 0.601 5.128 4.527 -0.001 0.000 0.303 641 F C 1.224 177.013 175.800 -0.019 0.000 1.092 641 F CA 0.015 57.996 58.000 -0.031 0.000 1.305 641 F CB -0.542 38.426 39.000 -0.053 0.000 1.054 641 F HN 0.099 nan 8.300 nan 0.000 0.565 642 G N 0.293 109.134 108.800 0.068 0.000 2.539 642 G HA2 -0.050 3.910 3.960 -0.001 0.000 0.686 642 G HA3 -0.050 3.910 3.960 -0.001 0.000 0.686 642 G C -0.846 174.099 174.900 0.073 0.000 1.258 642 G CA -1.344 43.791 45.100 0.059 0.000 0.846 642 G HN -0.108 nan 8.290 nan 0.000 0.647 643 E N 0.255 120.492 120.200 0.062 0.000 2.392 643 E HA 0.417 4.767 4.350 -0.001 0.000 0.256 643 E C -1.985 174.679 176.600 0.106 0.000 1.145 643 E CA -1.314 55.136 56.400 0.084 0.000 0.929 643 E CB 0.062 29.809 29.700 0.078 0.000 0.998 643 E HN 0.309 nan 8.360 nan 0.000 0.442 644 P HA 0.108 nan 4.420 nan 0.000 0.271 644 P C -0.598 176.728 177.300 0.044 0.000 1.216 644 P CA 0.204 63.423 63.100 0.199 0.000 0.771 644 P CB 0.375 32.273 31.700 0.329 0.000 0.864 645 K N 2.650 122.974 120.400 -0.127 0.000 2.532 645 K HA 0.632 4.952 4.320 -0.001 0.000 0.265 645 K C -3.145 173.164 176.600 -0.485 0.000 0.948 645 K CA -2.399 53.591 56.287 -0.495 0.000 0.842 645 K CB 1.715 34.087 32.500 -0.214 0.000 1.392 645 K HN 0.078 nan 8.250 nan 0.000 0.436 646 P HA -0.121 nan 4.420 nan 0.000 0.272 646 P C 0.421 177.798 177.300 0.129 0.000 1.230 646 P CA -0.391 62.676 63.100 -0.054 0.000 0.788 646 P CB 0.504 32.196 31.700 -0.014 0.000 0.949 647 W N 2.903 124.223 121.300 0.033 0.000 2.289 647 W HA -0.221 4.439 4.660 -0.000 0.000 0.331 647 W C 0.966 177.314 176.519 -0.286 0.000 1.283 647 W CA 2.573 59.684 57.345 -0.391 0.000 1.252 647 W CB -0.947 28.240 29.460 -0.456 0.000 1.153 647 W HN 0.699 nan 8.180 nan 0.000 0.467 648 G N 0.000 108.734 108.800 -0.110 0.000 5.446 648 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 648 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 648 G CA 0.000 44.976 45.100 -0.206 0.000 0.502 648 G HN 0.000 nan 8.290 nan 0.000 0.925