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 1gt5_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQEEEAEQNL SELSGPWRTV YIGSTNPEKI QENGPFRTYF RELVFDDEKG DATA SEQUENCE TVDFYFSVKR DGKWKNVHVK ATKQDDGTYV ADYEGQNVFK IVSLSRTHLV DATA SEQUENCE AHNINVDKHG QTTELTELFV KLNVEDEDLE KFWKLTEDKG IDKKNVVNFL DATA SEQUENCE ENENHPHPE 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 0.000 0.000 0.831 2 Q N -0.242 119.557 119.800 -0.001 0.000 3.304 2 Q HA 0.683 5.314 4.340 0.484 0.000 0.269 2 Q C -0.131 175.869 176.000 -0.000 0.000 1.025 2 Q CA -0.351 55.452 55.803 -0.001 0.000 0.836 2 Q CB 0.278 29.015 28.738 -0.002 0.000 1.831 2 Q HN 0.863 nan 8.270 nan 0.000 0.455 3 E N 0.396 120.595 120.200 -0.000 0.000 2.369 3 E HA 0.207 4.847 4.350 0.484 0.000 0.255 3 E C -0.645 175.954 176.600 -0.001 0.000 1.172 3 E CA -0.687 55.713 56.400 0.000 0.000 0.932 3 E CB 0.696 30.396 29.700 0.001 0.000 1.040 3 E HN 0.398 nan 8.360 nan 0.000 0.454 4 E N 0.863 121.062 120.200 -0.000 0.000 2.250 4 E HA 0.115 4.755 4.350 0.484 0.000 0.265 4 E C -0.497 176.102 176.600 -0.002 0.000 1.033 4 E CA -0.876 55.524 56.400 -0.001 0.000 0.888 4 E CB 0.906 30.607 29.700 0.001 0.000 1.151 4 E HN 0.528 nan 8.360 nan 0.000 0.412 5 E N 0.641 120.839 120.200 -0.003 0.000 2.502 5 E HA 0.115 4.756 4.350 0.484 0.000 0.261 5 E C -1.063 175.536 176.600 -0.002 0.000 0.974 5 E CA 0.058 56.455 56.400 -0.005 0.000 0.936 5 E CB 0.453 30.150 29.700 -0.005 0.000 0.926 5 E HN 0.497 nan 8.360 nan 0.000 0.459 6 A N 4.587 127.406 122.820 -0.003 0.000 2.309 6 A HA 0.279 4.889 4.320 0.484 0.000 0.290 6 A C -0.098 177.488 177.584 0.003 0.000 1.206 6 A CA -0.543 51.495 52.037 0.001 0.000 0.850 6 A CB 0.365 19.367 19.000 0.003 0.000 1.118 6 A HN 0.697 nan 8.150 nan 0.000 0.523 7 E N 1.802 122.004 120.200 0.004 0.000 2.413 7 E HA 0.229 4.869 4.350 0.484 0.000 0.263 7 E C -0.091 176.511 176.600 0.004 0.000 1.015 7 E CA 0.619 57.022 56.400 0.005 0.000 0.916 7 E CB 0.286 29.989 29.700 0.005 0.000 0.947 7 E HN 0.624 nan 8.360 nan 0.000 0.440 8 Q N 3.697 123.500 119.800 0.005 0.000 2.284 8 Q HA 0.360 4.991 4.340 0.484 0.000 0.269 8 Q C -1.417 174.583 176.000 0.001 0.000 1.026 8 Q CA -0.457 55.347 55.803 0.003 0.000 0.831 8 Q CB 1.049 29.797 28.738 0.018 0.000 1.322 8 Q HN 0.737 nan 8.270 nan 0.000 0.419 9 N N 4.620 123.310 118.700 -0.016 0.000 2.666 9 N HA 0.222 5.253 4.740 0.484 0.000 0.253 9 N C -0.073 175.408 175.510 -0.049 0.000 1.621 9 N CA 0.129 53.171 53.050 -0.013 0.000 0.785 9 N CB 0.736 39.221 38.487 -0.004 0.000 1.332 9 N HN 0.541 nan 8.380 nan 0.000 0.514 10 L N -0.597 120.574 121.223 -0.086 0.000 2.529 10 L HA 0.103 4.733 4.340 0.484 0.000 0.223 10 L C 2.332 179.140 176.870 -0.105 0.000 1.113 10 L CA 0.346 55.035 54.840 -0.251 0.000 0.861 10 L CB -0.034 41.716 42.059 -0.515 0.000 1.012 10 L HN 0.322 nan 8.230 nan 0.000 0.461 11 S N 0.859 116.588 115.700 0.048 0.000 2.374 11 S HA -0.304 4.456 4.470 0.484 0.000 0.227 11 S C 1.929 176.609 174.600 0.134 0.000 1.037 11 S CA 2.145 60.426 58.200 0.135 0.000 1.024 11 S CB -0.077 63.181 63.200 0.097 0.000 0.861 11 S HN 0.579 nan 8.310 nan 0.000 0.456 12 E N -0.208 120.037 120.200 0.075 0.000 2.160 12 E HA -0.176 4.464 4.350 0.484 0.000 0.195 12 E C 1.663 178.339 176.600 0.125 0.000 0.991 12 E CA 1.293 57.741 56.400 0.079 0.000 0.810 12 E CB -0.188 29.537 29.700 0.042 0.000 0.742 12 E HN 0.471 nan 8.360 nan 0.000 0.466 13 L N 1.208 122.513 121.223 0.136 0.000 2.465 13 L HA 0.015 4.646 4.340 0.484 0.000 0.224 13 L C 0.925 178.146 176.870 0.585 0.000 1.145 13 L CA 0.574 55.588 54.840 0.290 0.000 0.834 13 L CB -0.357 41.773 42.059 0.119 0.000 0.944 13 L HN -0.096 nan 8.230 nan 0.000 0.451 14 S N -0.359 115.648 115.700 0.511 0.000 2.563 14 S HA 0.492 5.252 4.470 0.484 0.000 0.284 14 S C 0.700 175.514 174.600 0.356 0.000 1.331 14 S CA 0.383 58.855 58.200 0.455 0.000 1.047 14 S CB 0.605 63.969 63.200 0.273 0.000 0.859 14 S HN 0.547 nan 8.310 nan 0.000 0.514 15 G N 2.104 111.110 108.800 0.344 0.000 2.320 15 G HA2 0.165 4.415 3.960 0.484 0.000 0.274 15 G HA3 0.165 4.415 3.960 0.484 0.000 0.274 15 G C -3.555 171.515 174.900 0.284 0.000 1.324 15 G CA -1.007 44.224 45.100 0.219 0.000 0.957 15 G HN 0.491 nan 8.290 nan 0.000 0.481 16 P HA 0.453 nan 4.420 nan 0.000 0.282 16 P C -1.358 176.007 177.300 0.110 0.000 1.262 16 P CA 0.160 63.348 63.100 0.148 0.000 0.773 16 P CB 0.634 32.365 31.700 0.052 0.000 0.879 17 W N 3.281 124.674 121.300 0.155 0.000 2.950 17 W HA 0.488 5.446 4.660 0.497 0.000 0.340 17 W C 0.196 176.879 176.519 0.273 0.000 1.139 17 W CA -0.408 57.065 57.345 0.214 0.000 1.188 17 W CB 1.804 31.418 29.460 0.257 0.000 1.426 17 W HN 0.120 nan 8.180 nan 0.000 0.531 18 R N 0.586 121.394 120.500 0.513 0.000 2.795 18 R HA 0.569 5.200 4.340 0.484 0.000 0.275 18 R C -0.792 175.742 176.300 0.390 0.000 0.981 18 R CA -1.022 55.321 56.100 0.405 0.000 0.917 18 R CB 1.492 31.927 30.300 0.225 0.000 1.202 18 R HN 0.350 nan 8.270 nan 0.000 0.469 19 T N 0.875 115.596 114.554 0.278 0.000 2.869 19 T HA 0.230 4.870 4.350 0.484 0.000 0.295 19 T C 1.280 175.907 174.700 -0.121 0.000 0.987 19 T CA -0.345 61.754 62.100 -0.002 0.000 1.109 19 T CB 1.232 70.048 68.868 -0.086 0.000 0.932 19 T HN 0.216 nan 8.240 nan 0.000 0.518 20 V N 1.914 121.664 119.914 -0.274 0.000 2.721 20 V HA 0.291 4.702 4.120 0.484 0.000 0.236 20 V C -0.469 175.359 176.094 -0.444 0.000 1.116 20 V CA 0.495 62.618 62.300 -0.294 0.000 1.148 20 V CB -0.073 31.635 31.823 -0.191 0.000 0.886 20 V HN 0.810 nan 8.190 nan 0.000 0.490 21 Y N -1.065 119.057 120.300 -0.297 0.000 2.524 21 Y HA 0.722 5.560 4.550 0.481 0.000 0.347 21 Y C -0.621 175.075 175.900 -0.340 0.000 1.005 21 Y CA -0.714 57.236 58.100 -0.249 0.000 1.025 21 Y CB 2.405 40.761 38.460 -0.173 0.000 1.275 21 Y HN -0.016 nan 8.280 nan 0.000 0.460 22 I N 1.938 122.488 120.570 -0.033 0.000 2.534 22 I HA 0.559 5.019 4.170 0.484 0.000 0.288 22 I C -0.183 175.918 176.117 -0.027 0.000 1.077 22 I CA -0.605 60.643 61.300 -0.086 0.000 1.051 22 I CB 2.190 40.141 38.000 -0.082 0.000 1.234 22 I HN 0.771 nan 8.210 nan 0.000 0.425 23 G N 2.742 111.516 108.800 -0.044 0.000 2.489 23 G HA2 0.689 4.940 3.960 0.484 0.000 0.327 23 G HA3 0.689 4.940 3.960 0.484 0.000 0.327 23 G C -1.362 173.513 174.900 -0.042 0.000 1.189 23 G CA -0.467 44.605 45.100 -0.047 0.000 0.962 23 G HN 0.468 nan 8.290 nan 0.000 0.486 24 S N -1.558 114.116 115.700 -0.042 0.000 2.533 24 S HA 0.480 5.240 4.470 0.484 0.000 0.271 24 S C 1.051 175.625 174.600 -0.044 0.000 1.143 24 S CA 0.202 58.373 58.200 -0.049 0.000 0.891 24 S CB 1.432 64.607 63.200 -0.042 0.000 1.105 24 S HN 1.074 nan 8.310 nan 0.000 0.468 25 T N 0.487 115.012 114.554 -0.048 0.000 3.085 25 T HA 0.143 4.784 4.350 0.484 0.000 0.263 25 T C 0.497 175.180 174.700 -0.029 0.000 1.127 25 T CA 0.488 62.566 62.100 -0.038 0.000 1.103 25 T CB -0.312 68.535 68.868 -0.034 0.000 0.921 25 T HN 0.410 nan 8.240 nan 0.000 0.510 26 N N 1.897 120.579 118.700 -0.031 0.000 2.623 26 N HA 0.280 5.310 4.740 0.484 0.000 0.256 26 N C -2.146 173.361 175.510 -0.006 0.000 1.045 26 N CA -2.320 50.721 53.050 -0.016 0.000 0.863 26 N CB 2.228 40.705 38.487 -0.017 0.000 1.182 26 N HN -0.033 nan 8.380 nan 0.000 0.523 27 P HA -0.151 nan 4.420 nan 0.000 0.218 27 P C 0.585 177.901 177.300 0.026 0.000 1.146 27 P CA 1.172 64.279 63.100 0.012 0.000 0.813 27 P CB 0.676 32.382 31.700 0.009 0.000 0.778 28 E N 0.308 120.524 120.200 0.027 0.000 2.118 28 E HA -0.166 4.474 4.350 0.484 0.000 0.195 28 E C 1.989 178.625 176.600 0.059 0.000 0.992 28 E CA 0.976 57.399 56.400 0.037 0.000 0.804 28 E CB -0.203 29.517 29.700 0.034 0.000 0.741 28 E HN 0.255 nan 8.360 nan 0.000 0.458 29 K N 0.545 120.986 120.400 0.068 0.000 2.283 29 K HA -0.103 4.507 4.320 0.484 0.000 0.202 29 K C 2.077 178.776 176.600 0.165 0.000 1.048 29 K CA 0.951 57.317 56.287 0.132 0.000 0.948 29 K CB -0.036 32.525 32.500 0.101 0.000 0.742 29 K HN 0.431 nan 8.250 nan 0.000 0.458 30 I N -2.782 117.851 120.570 0.103 0.000 4.154 30 I HA 0.138 4.598 4.170 0.484 0.000 0.334 30 I C 0.407 176.569 176.117 0.076 0.000 1.371 30 I CA -0.494 60.866 61.300 0.100 0.000 1.110 30 I CB 0.171 38.213 38.000 0.069 0.000 1.085 30 I HN -0.160 nan 8.210 nan 0.000 0.398 31 Q N 2.382 122.221 119.800 0.065 0.000 2.500 31 Q HA 0.185 4.816 4.340 0.484 0.000 0.215 31 Q C -0.087 175.949 176.000 0.060 0.000 1.062 31 Q CA -0.480 55.357 55.803 0.056 0.000 0.996 31 Q CB 0.607 29.371 28.738 0.043 0.000 1.239 31 Q HN 0.258 nan 8.270 nan 0.000 0.578 32 E N 1.466 121.699 120.200 0.055 0.000 2.608 32 E HA -0.284 4.356 4.350 0.484 0.000 0.259 32 E C -0.010 176.603 176.600 0.021 0.000 0.951 32 E CA 0.681 57.108 56.400 0.046 0.000 0.945 32 E CB 0.015 29.739 29.700 0.040 0.000 0.916 32 E HN 0.727 nan 8.360 nan 0.000 0.477 33 N N 0.213 118.910 118.700 -0.005 0.000 2.936 33 N HA -0.163 4.867 4.740 0.484 0.000 0.236 33 N C 0.448 175.960 175.510 0.004 0.000 0.930 33 N CA 0.371 53.403 53.050 -0.030 0.000 0.966 33 N CB -0.651 37.818 38.487 -0.030 0.000 1.090 33 N HN 0.598 nan 8.380 nan 0.000 0.592 34 G N 0.794 109.619 108.800 0.041 0.000 2.544 34 G HA2 0.228 4.478 3.960 0.484 0.000 0.242 34 G HA3 0.228 4.478 3.960 0.484 0.000 0.242 34 G C -0.921 174.031 174.900 0.086 0.000 1.247 34 G CA -0.495 44.651 45.100 0.075 0.000 0.840 34 G HN 0.101 nan 8.290 nan 0.000 0.578 35 P HA -0.037 nan 4.420 nan 0.000 0.223 35 P C 0.542 177.810 177.300 -0.054 0.000 1.151 35 P CA 0.958 64.055 63.100 -0.005 0.000 0.787 35 P CB 0.182 31.820 31.700 -0.102 0.000 0.788 36 F N -0.348 119.677 119.950 0.125 0.000 2.684 36 F HA 0.303 5.201 4.527 0.617 0.000 0.298 36 F C 1.464 177.291 175.800 0.046 0.000 1.120 36 F CA -0.525 57.539 58.000 0.107 0.000 1.332 36 F CB 0.001 39.044 39.000 0.071 0.000 0.986 36 F HN -0.277 nan 8.300 nan 0.000 0.524 37 R N 1.836 122.434 120.500 0.163 0.000 3.657 37 R HA 0.162 4.792 4.340 0.484 0.000 0.220 37 R C -0.354 176.004 176.300 0.096 0.000 1.548 37 R CA -0.035 56.120 56.100 0.090 0.000 1.465 37 R CB -0.416 29.952 30.300 0.112 0.000 1.330 37 R HN 0.153 nan 8.270 nan 0.000 0.707 38 T N -0.173 114.410 114.554 0.049 0.000 2.744 38 T HA 0.232 4.873 4.350 0.484 0.000 0.291 38 T C -0.412 174.412 174.700 0.207 0.000 0.957 38 T CA -0.516 61.668 62.100 0.140 0.000 1.002 38 T CB 0.651 69.427 68.868 -0.153 0.000 0.919 38 T HN 0.256 nan 8.240 nan 0.000 0.468 39 Y N 3.228 123.807 120.300 0.465 0.000 2.595 39 Y HA 0.396 5.235 4.550 0.482 0.000 0.347 39 Y C 0.302 176.539 175.900 0.562 0.000 1.025 39 Y CA -1.458 56.903 58.100 0.434 0.000 1.295 39 Y CB -0.111 38.548 38.460 0.331 0.000 1.147 39 Y HN 0.569 nan 8.280 nan 0.000 0.515 40 F N 2.718 122.892 119.950 0.373 0.000 2.545 40 F HA 0.147 4.962 4.527 0.480 0.000 0.348 40 F C 1.354 177.347 175.800 0.322 0.000 1.163 40 F CA -0.098 58.122 58.000 0.366 0.000 1.331 40 F CB 0.713 39.911 39.000 0.331 0.000 1.138 40 F HN 0.492 nan 8.300 nan 0.000 0.602 41 R N -0.208 120.531 120.500 0.399 0.000 2.562 41 R HA 0.176 4.807 4.340 0.484 0.000 0.191 41 R C -0.511 175.945 176.300 0.261 0.000 0.835 41 R CA -0.091 56.172 56.100 0.271 0.000 1.036 41 R CB 0.777 31.186 30.300 0.182 0.000 1.437 41 R HN 0.580 nan 8.270 nan 0.000 0.654 42 E N 0.325 120.680 120.200 0.259 0.000 2.392 42 E HA 0.477 5.118 4.350 0.484 0.000 0.279 42 E C -1.918 174.785 176.600 0.171 0.000 0.964 42 E CA -0.428 56.117 56.400 0.242 0.000 0.777 42 E CB 1.907 31.659 29.700 0.087 0.000 1.249 42 E HN -0.049 nan 8.360 nan 0.000 0.449 43 L N 2.784 124.062 121.223 0.093 0.000 2.436 43 L HA 0.680 5.310 4.340 0.484 0.000 0.268 43 L C -1.239 175.478 176.870 -0.256 0.000 0.974 43 L CA -1.196 53.442 54.840 -0.337 0.000 0.826 43 L CB 2.127 43.698 42.059 -0.812 0.000 1.291 43 L HN 0.337 nan 8.230 nan 0.000 0.406 44 V N 2.969 122.656 119.914 -0.379 0.000 2.443 44 V HA 0.437 4.847 4.120 0.484 0.000 0.293 44 V C -0.707 175.189 176.094 -0.330 0.000 1.021 44 V CA -0.431 61.762 62.300 -0.178 0.000 0.848 44 V CB 1.585 33.422 31.823 0.025 0.000 0.998 44 V HN 0.378 nan 8.190 nan 0.000 0.424 45 F N 2.739 122.674 119.950 -0.024 0.000 2.410 45 F HA 0.528 5.352 4.527 0.495 0.000 0.349 45 F C 0.350 176.164 175.800 0.023 0.000 1.117 45 F CA -0.427 57.559 58.000 -0.022 0.000 1.104 45 F CB 1.350 40.341 39.000 -0.015 0.000 1.122 45 F HN 0.402 nan 8.300 nan 0.000 0.483 46 D N 3.106 123.626 120.400 0.200 0.000 2.453 46 D HA 0.149 5.079 4.640 0.484 0.000 0.238 46 D C 0.269 176.651 176.300 0.137 0.000 1.088 46 D CA -0.325 53.758 54.000 0.138 0.000 0.854 46 D CB 0.885 41.741 40.800 0.093 0.000 1.076 46 D HN 0.487 nan 8.370 nan 0.000 0.533 47 D N 2.629 123.099 120.400 0.116 0.000 2.269 47 D HA -0.107 4.823 4.640 0.484 0.000 0.208 47 D C 1.082 177.420 176.300 0.063 0.000 0.963 47 D CA 0.805 54.859 54.000 0.089 0.000 0.864 47 D CB 0.664 41.503 40.800 0.066 0.000 0.936 47 D HN 0.500 nan 8.370 nan 0.000 0.505 48 E N 0.614 120.849 120.200 0.058 0.000 2.021 48 E HA -0.036 4.604 4.350 0.484 0.000 0.189 48 E C 1.865 178.488 176.600 0.039 0.000 0.980 48 E CA 0.788 57.213 56.400 0.042 0.000 0.803 48 E CB 0.142 29.865 29.700 0.038 0.000 0.766 48 E HN -0.056 nan 8.360 nan 0.000 0.449 49 K N -0.454 119.974 120.400 0.046 0.000 2.432 49 K HA 0.096 4.706 4.320 0.484 0.000 0.196 49 K C 0.701 177.327 176.600 0.045 0.000 1.038 49 K CA 0.811 57.123 56.287 0.041 0.000 0.986 49 K CB -0.024 32.503 32.500 0.045 0.000 0.782 49 K HN 0.310 nan 8.250 nan 0.000 0.485 50 G N 2.817 111.655 108.800 0.064 0.000 2.314 50 G HA2 -0.268 3.983 3.960 0.484 0.000 0.292 50 G HA3 -0.268 3.983 3.960 0.484 0.000 0.292 50 G C 0.166 175.136 174.900 0.117 0.000 1.059 50 G CA 0.873 46.016 45.100 0.072 0.000 0.982 50 G HN 0.430 nan 8.290 nan 0.000 0.505 51 T N -3.777 110.873 114.554 0.160 0.000 2.888 51 T HA 0.825 5.466 4.350 0.484 0.000 0.288 51 T C -0.602 174.182 174.700 0.141 0.000 1.063 51 T CA -0.534 61.671 62.100 0.175 0.000 1.010 51 T CB 3.181 72.100 68.868 0.085 0.000 1.214 51 T HN 1.052 nan 8.240 nan 0.000 0.533 52 V N 1.041 120.946 119.914 -0.014 0.000 2.668 52 V HA 0.438 4.849 4.120 0.484 0.000 0.304 52 V C -1.483 174.348 176.094 -0.439 0.000 1.071 52 V CA -0.899 61.173 62.300 -0.380 0.000 0.894 52 V CB 1.869 33.295 31.823 -0.662 0.000 1.008 52 V HN 1.045 nan 8.190 nan 0.000 0.425 53 D N 4.015 124.130 120.400 -0.474 0.000 2.233 53 D HA 0.629 5.560 4.640 0.484 0.000 0.240 53 D C -0.927 175.003 176.300 -0.617 0.000 1.074 53 D CA -0.053 53.719 54.000 -0.381 0.000 0.838 53 D CB 1.431 42.192 40.800 -0.066 0.000 1.124 53 D HN 0.339 nan 8.370 nan 0.000 0.475 54 F N 1.974 121.590 119.950 -0.556 0.000 2.420 54 F HA 0.422 5.314 4.527 0.608 0.000 0.342 54 F C -0.430 175.010 175.800 -0.600 0.000 1.113 54 F CA -0.735 56.944 58.000 -0.534 0.000 1.059 54 F CB 0.869 39.576 39.000 -0.488 0.000 1.128 54 F HN 0.278 nan 8.300 nan 0.000 0.475 55 Y N 4.449 124.702 120.300 -0.078 0.000 2.332 55 Y HA 0.511 5.369 4.550 0.514 0.000 0.326 55 Y C -0.534 175.327 175.900 -0.066 0.000 0.978 55 Y CA -1.237 56.808 58.100 -0.091 0.000 1.205 55 Y CB 1.106 39.538 38.460 -0.047 0.000 1.131 55 Y HN 0.495 nan 8.280 nan 0.000 0.462 56 F N -1.192 118.725 119.950 -0.055 0.000 2.715 56 F HA 0.900 5.581 4.527 0.257 0.000 0.318 56 F C -0.956 174.922 175.800 0.130 0.000 1.141 56 F CA -1.362 56.634 58.000 -0.007 0.000 0.950 56 F CB 1.421 40.301 39.000 -0.200 0.000 1.374 56 F HN 0.090 nan 8.300 nan 0.000 0.477 57 S N 0.799 116.840 115.700 0.570 0.000 2.513 57 S HA 0.818 5.579 4.470 0.484 0.000 0.299 57 S C -1.012 174.064 174.600 0.794 0.000 1.087 57 S CA -0.605 57.936 58.200 0.568 0.000 1.012 57 S CB 1.815 65.327 63.200 0.520 0.000 1.044 57 S HN 1.116 nan 8.310 nan 0.000 0.485 58 V N 0.191 120.478 119.914 0.622 0.000 2.888 58 V HA 0.658 5.068 4.120 0.484 0.000 0.309 58 V C -0.901 175.195 176.094 0.003 0.000 1.114 58 V CA -1.076 61.467 62.300 0.405 0.000 0.940 58 V CB 1.802 33.843 31.823 0.363 0.000 1.021 58 V HN 0.810 nan 8.190 nan 0.000 0.426 59 K N 3.174 123.292 120.400 -0.470 0.000 2.262 59 K HA 0.580 5.190 4.320 0.484 0.000 0.282 59 K C -0.863 175.524 176.600 -0.354 0.000 1.066 59 K CA -0.641 55.135 56.287 -0.852 0.000 0.901 59 K CB 0.675 32.375 32.500 -1.333 0.000 1.089 59 K HN 0.733 nan 8.250 nan 0.000 0.476 60 R N 3.330 123.683 120.500 -0.245 0.000 2.513 60 R HA 0.160 4.790 4.340 0.484 0.000 0.301 60 R C -0.942 175.288 176.300 -0.116 0.000 0.968 60 R CA -0.589 55.434 56.100 -0.129 0.000 0.872 60 R CB 1.224 31.488 30.300 -0.060 0.000 1.177 60 R HN 0.816 nan 8.270 nan 0.000 0.444 61 D N 1.610 121.954 120.400 -0.093 0.000 2.870 61 D HA -0.178 4.752 4.640 0.484 0.000 0.228 61 D C 0.882 177.132 176.300 -0.085 0.000 1.147 61 D CA 1.887 55.844 54.000 -0.070 0.000 0.757 61 D CB -1.017 39.754 40.800 -0.049 0.000 1.091 61 D HN 1.008 nan 8.370 nan 0.000 0.429 62 G N -1.646 107.078 108.800 -0.128 0.000 2.179 62 G HA2 -0.343 3.907 3.960 0.484 0.000 0.260 62 G HA3 -0.343 3.907 3.960 0.484 0.000 0.260 62 G C 0.307 175.110 174.900 -0.162 0.000 0.977 62 G CA 0.731 45.752 45.100 -0.133 0.000 0.641 62 G HN 0.366 nan 8.290 nan 0.000 0.533 63 K N -0.763 119.533 120.400 -0.173 0.000 2.208 63 K HA 0.537 5.147 4.320 0.484 0.000 0.247 63 K C -0.767 175.709 176.600 -0.206 0.000 0.953 63 K CA -0.994 55.218 56.287 -0.125 0.000 0.837 63 K CB 1.247 33.724 32.500 -0.037 0.000 1.131 63 K HN 0.167 nan 8.250 nan 0.000 0.431 64 W N 1.580 122.863 121.300 -0.028 0.000 2.338 64 W HA 0.266 5.212 4.660 0.476 0.000 0.307 64 W C 0.224 176.767 176.519 0.040 0.000 1.167 64 W CA -0.277 57.077 57.345 0.015 0.000 1.208 64 W CB 1.027 30.490 29.460 0.005 0.000 1.228 64 W HN 0.155 nan 8.180 nan 0.000 0.499 65 K N 3.041 123.615 120.400 0.290 0.000 2.270 65 K HA 0.321 4.932 4.320 0.484 0.000 0.255 65 K C -0.652 176.062 176.600 0.189 0.000 0.936 65 K CA -0.671 55.726 56.287 0.184 0.000 0.809 65 K CB 0.942 33.499 32.500 0.095 0.000 1.131 65 K HN 0.257 nan 8.250 nan 0.000 0.427 66 N N 2.038 120.801 118.700 0.105 0.000 2.426 66 N HA 0.252 5.283 4.740 0.484 0.000 0.257 66 N C -0.948 174.495 175.510 -0.113 0.000 1.002 66 N CA -0.358 52.714 53.050 0.038 0.000 0.942 66 N CB 1.384 39.913 38.487 0.071 0.000 1.112 66 N HN 0.121 nan 8.380 nan 0.000 0.499 67 V N 1.813 121.486 119.914 -0.401 0.000 2.547 67 V HA 0.261 4.671 4.120 0.484 0.000 0.299 67 V C -0.294 175.402 176.094 -0.664 0.000 1.040 67 V CA -0.714 61.209 62.300 -0.628 0.000 0.913 67 V CB 1.557 32.724 31.823 -1.093 0.000 0.992 67 V HN 0.671 nan 8.190 nan 0.000 0.449 68 H N 2.700 121.465 119.070 -0.508 0.000 2.646 68 H HA 0.747 5.609 4.556 0.510 0.000 0.328 68 H C -1.361 173.733 175.328 -0.390 0.000 0.998 68 H CA -0.449 55.285 56.048 -0.523 0.000 1.225 68 H CB 1.595 31.152 29.762 -0.341 0.000 1.457 68 H HN 0.409 nan 8.280 nan 0.000 0.505 69 V N 5.429 124.901 119.914 -0.736 0.000 2.769 69 V HA 0.394 4.804 4.120 0.484 0.000 0.312 69 V C -0.341 175.457 176.094 -0.492 0.000 1.061 69 V CA -1.025 60.976 62.300 -0.499 0.000 0.931 69 V CB 1.931 33.596 31.823 -0.263 0.000 1.010 69 V HN 0.744 nan 8.190 nan 0.000 0.433 70 K N 2.243 122.451 120.400 -0.320 0.000 2.376 70 K HA 0.803 5.414 4.320 0.484 0.000 0.257 70 K C -0.741 175.865 176.600 0.010 0.000 0.939 70 K CA -0.395 55.792 56.287 -0.167 0.000 0.809 70 K CB 1.712 34.120 32.500 -0.154 0.000 1.121 70 K HN 0.895 nan 8.250 nan 0.000 0.425 71 A N 2.671 125.552 122.820 0.103 0.000 2.337 71 A HA 0.579 5.190 4.320 0.484 0.000 0.329 71 A C -0.807 176.921 177.584 0.241 0.000 1.146 71 A CA -0.567 51.602 52.037 0.220 0.000 0.800 71 A CB 1.394 20.589 19.000 0.325 0.000 1.220 71 A HN 0.640 nan 8.150 nan 0.000 0.472 72 T N 2.216 116.904 114.554 0.223 0.000 2.807 72 T HA 0.365 5.005 4.350 0.484 0.000 0.279 72 T C 0.043 174.732 174.700 -0.019 0.000 0.993 72 T CA -0.570 61.602 62.100 0.121 0.000 0.970 72 T CB 1.193 70.092 68.868 0.052 0.000 0.950 72 T HN 0.707 nan 8.240 nan 0.000 0.441 73 K N 2.439 122.677 120.400 -0.271 0.000 2.276 73 K HA 0.230 4.840 4.320 0.484 0.000 0.259 73 K C -0.234 176.170 176.600 -0.327 0.000 1.001 73 K CA -0.162 55.697 56.287 -0.713 0.000 0.927 73 K CB 0.537 32.590 32.500 -0.745 0.000 0.969 73 K HN 0.613 nan 8.250 nan 0.000 0.490 74 Q N 1.267 120.883 119.800 -0.308 0.000 2.484 74 Q HA 0.142 4.773 4.340 0.484 0.000 0.285 74 Q C -0.188 175.733 176.000 -0.132 0.000 1.097 74 Q CA -1.007 54.702 55.803 -0.157 0.000 0.802 74 Q CB 1.460 30.135 28.738 -0.104 0.000 1.444 74 Q HN 0.584 nan 8.270 nan 0.000 0.429 75 D N 0.841 121.192 120.400 -0.082 0.000 2.190 75 D HA -0.198 4.733 4.640 0.484 0.000 0.200 75 D C 1.162 177.428 176.300 -0.057 0.000 0.992 75 D CA 1.401 55.365 54.000 -0.060 0.000 0.854 75 D CB 0.026 40.802 40.800 -0.039 0.000 0.936 75 D HN 0.566 nan 8.370 nan 0.000 0.462 76 D N -0.657 119.708 120.400 -0.058 0.000 2.182 76 D HA -0.119 4.812 4.640 0.484 0.000 0.201 76 D C 1.779 178.049 176.300 -0.049 0.000 0.986 76 D CA 1.936 55.909 54.000 -0.045 0.000 0.847 76 D CB 0.005 40.781 40.800 -0.040 0.000 0.942 76 D HN 0.340 nan 8.370 nan 0.000 0.467 77 G N -1.056 107.691 108.800 -0.088 0.000 2.307 77 G HA2 -0.235 4.015 3.960 0.484 0.000 0.210 77 G HA3 -0.235 4.015 3.960 0.484 0.000 0.210 77 G C 0.674 175.514 174.900 -0.100 0.000 1.005 77 G CA 0.650 45.699 45.100 -0.085 0.000 0.634 77 G HN 0.661 nan 8.290 nan 0.000 0.496 78 T N -1.066 113.445 114.554 -0.071 0.000 2.726 78 T HA 0.617 5.257 4.350 0.484 0.000 0.294 78 T C -0.047 174.603 174.700 -0.082 0.000 1.013 78 T CA -0.022 62.077 62.100 -0.001 0.000 0.996 78 T CB 1.518 70.382 68.868 -0.007 0.000 1.016 78 T HN 0.428 nan 8.240 nan 0.000 0.529 79 Y N -1.065 119.175 120.300 -0.099 0.000 2.524 79 Y HA 0.632 5.472 4.550 0.483 0.000 0.344 79 Y C -0.052 175.935 175.900 0.145 0.000 1.012 79 Y CA -1.216 56.877 58.100 -0.012 0.000 1.068 79 Y CB 2.075 40.447 38.460 -0.148 0.000 1.249 79 Y HN 0.538 nan 8.280 nan 0.000 0.468 80 V N 1.676 121.768 119.914 0.296 0.000 2.715 80 V HA 0.960 5.371 4.120 0.484 0.000 0.310 80 V C -0.584 175.663 176.094 0.254 0.000 1.054 80 V CA -0.760 61.679 62.300 0.232 0.000 0.928 80 V CB 1.581 33.470 31.823 0.111 0.000 1.007 80 V HN 0.893 nan 8.190 nan 0.000 0.437 81 A N 2.384 125.323 122.820 0.199 0.000 2.605 81 A HA 0.668 5.279 4.320 0.484 0.000 0.294 81 A C -1.784 175.856 177.584 0.093 0.000 1.062 81 A CA -0.671 51.448 52.037 0.136 0.000 0.682 81 A CB 1.614 20.694 19.000 0.133 0.000 1.278 81 A HN 0.680 nan 8.150 nan 0.000 0.410 82 D N 1.027 121.468 120.400 0.067 0.000 2.329 82 D HA 0.540 5.470 4.640 0.484 0.000 0.232 82 D C -1.711 174.661 176.300 0.119 0.000 1.088 82 D CA 0.770 54.810 54.000 0.066 0.000 0.835 82 D CB 1.453 42.272 40.800 0.031 0.000 1.078 82 D HN 0.491 nan 8.370 nan 0.000 0.495 83 Y N 2.084 122.366 120.300 -0.031 0.000 2.262 83 Y HA 0.033 4.506 4.550 -0.128 0.000 0.317 83 Y C -0.604 175.274 175.900 -0.037 0.000 1.230 83 Y CA -0.736 57.325 58.100 -0.066 0.000 1.166 83 Y CB 0.672 39.064 38.460 -0.114 0.000 1.254 83 Y HN 0.191 nan 8.280 nan 0.000 0.405 84 E N 3.562 123.398 120.200 -0.606 0.000 2.269 84 E HA -0.165 4.475 4.350 0.484 0.000 0.223 84 E C 0.521 177.043 176.600 -0.130 0.000 1.244 84 E CA 1.843 57.980 56.400 -0.438 0.000 0.713 84 E CB -1.316 28.001 29.700 -0.638 0.000 1.178 84 E HN 1.513 nan 8.360 nan 0.000 0.370 85 G N -0.577 108.170 108.800 -0.088 0.000 2.342 85 G HA2 -0.130 4.120 3.960 0.484 0.000 0.220 85 G HA3 -0.130 4.120 3.960 0.484 0.000 0.220 85 G C -1.009 173.899 174.900 0.014 0.000 1.243 85 G CA -0.344 44.739 45.100 -0.029 0.000 1.083 85 G HN 0.126 nan 8.290 nan 0.000 0.500 86 Q N 0.251 120.066 119.800 0.025 0.000 2.312 86 Q HA 0.619 5.249 4.340 0.484 0.000 0.263 86 Q C -0.832 175.200 176.000 0.054 0.000 0.995 86 Q CA -0.659 55.168 55.803 0.039 0.000 0.853 86 Q CB 1.600 30.351 28.738 0.023 0.000 1.300 86 Q HN 0.522 nan 8.270 nan 0.000 0.448 87 N N 0.317 119.062 118.700 0.074 0.000 2.269 87 N HA 0.507 5.538 4.740 0.484 0.000 0.304 87 N C -1.587 173.969 175.510 0.076 0.000 1.072 87 N CA -0.556 52.532 53.050 0.064 0.000 0.802 87 N CB 2.334 40.866 38.487 0.074 0.000 1.348 87 N HN 0.159 nan 8.380 nan 0.000 0.484 88 V N 2.803 122.736 119.914 0.031 0.000 2.325 88 V HA 0.462 4.872 4.120 0.484 0.000 0.280 88 V C -1.071 175.026 176.094 0.005 0.000 1.016 88 V CA -0.731 61.592 62.300 0.039 0.000 0.818 88 V CB -0.563 31.252 31.823 -0.015 0.000 1.019 88 V HN 0.632 nan 8.190 nan 0.000 0.434 89 F N 2.980 122.951 119.950 0.034 0.000 2.507 89 F HA 0.884 5.720 4.527 0.515 0.000 0.327 89 F C -0.466 175.387 175.800 0.089 0.000 1.068 89 F CA -0.999 57.013 58.000 0.019 0.000 0.965 89 F CB 1.524 40.547 39.000 0.037 0.000 1.192 89 F HN 0.205 nan 8.300 nan 0.000 0.476 90 K N 4.107 124.396 120.400 -0.185 0.000 2.471 90 K HA 0.459 5.069 4.320 0.484 0.000 0.252 90 K C -1.339 175.243 176.600 -0.029 0.000 0.938 90 K CA -0.612 55.628 56.287 -0.078 0.000 0.796 90 K CB 1.853 34.338 32.500 -0.025 0.000 1.161 90 K HN 0.919 nan 8.250 nan 0.000 0.425 91 I N 5.200 125.770 120.570 -0.000 0.000 2.347 91 I HA 0.018 4.479 4.170 0.484 0.000 0.294 91 I C 1.510 177.659 176.117 0.052 0.000 1.090 91 I CA -0.313 60.993 61.300 0.010 0.000 1.314 91 I CB 1.038 39.047 38.000 0.015 0.000 1.423 91 I HN 0.314 nan 8.210 nan 0.000 0.503 92 V N 3.705 123.665 119.914 0.075 0.000 2.407 92 V HA -0.059 4.351 4.120 0.484 0.000 0.245 92 V C 0.954 177.095 176.094 0.079 0.000 1.041 92 V CA 1.048 63.399 62.300 0.084 0.000 1.040 92 V CB 0.015 31.898 31.823 0.101 0.000 0.671 92 V HN 0.742 nan 8.190 nan 0.000 0.455 93 S N -0.548 115.204 115.700 0.087 0.000 2.548 93 S HA 0.725 5.485 4.470 0.484 0.000 0.276 93 S C -1.575 172.995 174.600 -0.051 0.000 1.129 93 S CA -0.449 57.810 58.200 0.099 0.000 0.931 93 S CB 1.633 64.991 63.200 0.263 0.000 1.068 93 S HN 0.197 nan 8.310 nan 0.000 0.480 94 L N 3.624 124.765 121.223 -0.137 0.000 2.466 94 L HA 0.921 5.551 4.340 0.484 0.000 0.258 94 L C -0.837 175.904 176.870 -0.216 0.000 0.973 94 L CA 0.273 54.954 54.840 -0.264 0.000 0.826 94 L CB 2.014 43.990 42.059 -0.138 0.000 1.372 94 L HN 0.898 nan 8.230 nan 0.000 0.409 95 S N 2.025 117.612 115.700 -0.189 0.000 2.655 95 S HA 0.484 5.244 4.470 0.484 0.000 0.266 95 S C 0.343 174.989 174.600 0.076 0.000 1.149 95 S CA -0.628 57.571 58.200 -0.002 0.000 0.818 95 S CB 1.142 64.419 63.200 0.128 0.000 1.130 95 S HN 0.679 nan 8.310 nan 0.000 0.476 96 R N 0.262 120.804 120.500 0.071 0.000 2.249 96 R HA -0.015 4.615 4.340 0.484 0.000 0.230 96 R C 1.858 178.152 176.300 -0.009 0.000 1.121 96 R CA 1.920 58.048 56.100 0.047 0.000 0.997 96 R CB -0.714 29.601 30.300 0.025 0.000 0.867 96 R HN 0.881 nan 8.270 nan 0.000 0.465 97 T N -3.061 111.524 114.554 0.051 0.000 3.026 97 T HA 0.035 4.676 4.350 0.484 0.000 0.245 97 T C 0.489 175.259 174.700 0.115 0.000 1.004 97 T CA -0.105 62.002 62.100 0.011 0.000 1.069 97 T CB -0.001 68.911 68.868 0.074 0.000 1.005 97 T HN 0.498 nan 8.240 nan 0.000 0.472 98 H N -0.281 118.901 119.070 0.186 0.000 2.855 98 H HA 0.797 5.644 4.556 0.484 0.000 0.363 98 H C -1.490 174.123 175.328 0.477 0.000 1.185 98 H CA -1.563 54.686 56.048 0.335 0.000 1.174 98 H CB 1.706 31.585 29.762 0.195 0.000 1.857 98 H HN 0.251 nan 8.280 nan 0.000 0.565 99 L N 1.812 123.258 121.223 0.371 0.000 2.516 99 L HA 0.527 5.158 4.340 0.484 0.000 0.267 99 L C -1.908 175.146 176.870 0.306 0.000 0.957 99 L CA -0.608 54.339 54.840 0.179 0.000 0.860 99 L CB 1.933 44.039 42.059 0.079 0.000 1.265 99 L HN 0.658 nan 8.230 nan 0.000 0.403 100 V N 4.851 124.898 119.914 0.222 0.000 2.378 100 V HA 0.958 5.369 4.120 0.484 0.000 0.288 100 V C 0.225 176.428 176.094 0.182 0.000 1.016 100 V CA 0.156 62.590 62.300 0.223 0.000 0.840 100 V CB 1.012 32.962 31.823 0.212 0.000 0.994 100 V HN 1.044 nan 8.190 nan 0.000 0.431 101 A N 3.609 126.569 122.820 0.233 0.000 2.479 101 A HA 0.825 5.435 4.320 0.484 0.000 0.296 101 A C -1.081 176.681 177.584 0.297 0.000 1.121 101 A CA -0.643 51.536 52.037 0.237 0.000 0.743 101 A CB 1.694 20.847 19.000 0.255 0.000 1.323 101 A HN 0.967 nan 8.150 nan 0.000 0.415 102 H N 1.636 120.797 119.070 0.151 0.000 2.609 102 H HA 0.502 5.349 4.556 0.485 0.000 0.344 102 H C -1.375 174.032 175.328 0.132 0.000 1.040 102 H CA -0.583 55.531 56.048 0.109 0.000 1.216 102 H CB 1.126 30.921 29.762 0.054 0.000 1.529 102 H HN 0.746 nan 8.280 nan 0.000 0.519 103 N N 5.585 124.419 118.700 0.225 0.000 2.258 103 N HA 0.261 5.291 4.740 0.484 0.000 0.299 103 N C -1.262 174.202 175.510 -0.077 0.000 1.047 103 N CA -0.579 52.475 53.050 0.006 0.000 0.814 103 N CB 1.925 40.442 38.487 0.050 0.000 1.413 103 N HN 0.555 nan 8.380 nan 0.000 0.478 104 I N 2.726 123.206 120.570 -0.150 0.000 2.355 104 I HA 0.238 4.698 4.170 0.484 0.000 0.288 104 I C -0.147 175.917 176.117 -0.088 0.000 0.999 104 I CA -0.733 60.502 61.300 -0.107 0.000 1.163 104 I CB 1.398 39.331 38.000 -0.112 0.000 1.316 104 I HN 0.414 nan 8.210 nan 0.000 0.454 105 N N 6.257 124.886 118.700 -0.118 0.000 2.321 105 N HA 0.484 5.514 4.740 0.484 0.000 0.299 105 N C -1.621 173.857 175.510 -0.054 0.000 1.048 105 N CA -0.353 52.644 53.050 -0.088 0.000 0.836 105 N CB 2.604 40.976 38.487 -0.193 0.000 1.269 105 N HN 0.247 nan 8.380 nan 0.000 0.486 106 V N 3.482 123.386 119.914 -0.015 0.000 2.349 106 V HA 0.147 4.558 4.120 0.484 0.000 0.284 106 V C -0.139 175.948 176.094 -0.010 0.000 1.014 106 V CA -0.882 61.411 62.300 -0.011 0.000 0.826 106 V CB 0.994 32.813 31.823 -0.006 0.000 1.009 106 V HN 0.790 nan 8.190 nan 0.000 0.431 107 D N 4.335 124.726 120.400 -0.016 0.000 2.356 107 D HA 0.053 4.983 4.640 0.484 0.000 0.258 107 D C 1.308 177.548 176.300 -0.101 0.000 1.279 107 D CA -0.411 53.558 54.000 -0.051 0.000 1.016 107 D CB 0.661 41.430 40.800 -0.051 0.000 1.107 107 D HN 0.524 nan 8.370 nan 0.000 0.544 108 K N -1.367 118.903 120.400 -0.217 0.000 2.280 108 K HA -0.167 4.444 4.320 0.484 0.000 0.202 108 K C 0.772 177.232 176.600 -0.233 0.000 1.047 108 K CA 1.010 57.141 56.287 -0.261 0.000 0.942 108 K CB -0.370 31.915 32.500 -0.360 0.000 0.739 108 K HN 0.382 nan 8.250 nan 0.000 0.457 109 H N 0.151 119.218 119.070 -0.005 0.000 2.538 109 H HA 0.192 5.043 4.556 0.492 0.000 0.286 109 H C 1.032 176.357 175.328 -0.004 0.000 1.035 109 H CA 0.373 56.418 56.048 -0.005 0.000 1.169 109 H CB 0.593 30.352 29.762 -0.005 0.000 1.417 109 H HN 0.586 nan 8.280 nan 0.000 0.567 110 G N 1.313 110.149 108.800 0.061 0.000 2.155 110 G HA2 -0.297 3.953 3.960 0.484 0.000 0.257 110 G HA3 -0.297 3.953 3.960 0.484 0.000 0.257 110 G C 0.175 175.096 174.900 0.036 0.000 0.983 110 G CA -0.076 45.047 45.100 0.039 0.000 0.676 110 G HN 0.464 nan 8.290 nan 0.000 0.528 111 Q N 0.770 120.598 119.800 0.047 0.000 2.296 111 Q HA 0.445 5.075 4.340 0.484 0.000 0.262 111 Q C -0.183 175.821 176.000 0.007 0.000 0.981 111 Q CA 0.365 56.188 55.803 0.033 0.000 0.905 111 Q CB 0.822 29.590 28.738 0.051 0.000 1.186 111 Q HN 0.219 nan 8.270 nan 0.000 0.399 112 T N 2.866 117.419 114.554 -0.001 0.000 2.744 112 T HA 0.319 4.959 4.350 0.484 0.000 0.291 112 T C -0.276 174.406 174.700 -0.029 0.000 0.957 112 T CA -0.391 61.700 62.100 -0.015 0.000 1.002 112 T CB 0.890 69.754 68.868 -0.007 0.000 0.919 112 T HN 0.419 nan 8.240 nan 0.000 0.468 113 T N 4.024 118.542 114.554 -0.061 0.000 2.841 113 T HA 0.393 5.034 4.350 0.484 0.000 0.283 113 T C -0.377 174.268 174.700 -0.091 0.000 1.000 113 T CA -0.881 61.165 62.100 -0.089 0.000 0.977 113 T CB 1.518 70.292 68.868 -0.157 0.000 0.979 113 T HN 0.492 nan 8.240 nan 0.000 0.446 114 E N 2.654 122.826 120.200 -0.046 0.000 2.158 114 E HA 0.527 5.167 4.350 0.484 0.000 0.271 114 E C -1.091 175.503 176.600 -0.010 0.000 0.911 114 E CA -0.690 55.728 56.400 0.030 0.000 0.767 114 E CB 1.832 31.594 29.700 0.104 0.000 1.120 114 E HN 0.357 nan 8.360 nan 0.000 0.405 115 L N 1.679 122.917 121.223 0.025 0.000 2.362 115 L HA 0.461 5.092 4.340 0.484 0.000 0.271 115 L C 0.174 177.098 176.870 0.090 0.000 1.002 115 L CA -0.702 54.135 54.840 -0.005 0.000 0.818 115 L CB 2.013 44.015 42.059 -0.095 0.000 1.298 115 L HN 0.508 nan 8.230 nan 0.000 0.420 116 T N -1.999 112.568 114.554 0.022 0.000 2.912 116 T HA 0.993 5.633 4.350 0.484 0.000 0.288 116 T C -0.374 174.331 174.700 0.009 0.000 1.030 116 T CA -0.441 61.676 62.100 0.028 0.000 1.020 116 T CB 2.037 70.871 68.868 -0.056 0.000 1.056 116 T HN 0.808 nan 8.240 nan 0.000 0.480 117 E N 0.675 120.890 120.200 0.024 0.000 2.392 117 E HA 0.643 5.283 4.350 0.484 0.000 0.279 117 E C -1.975 174.477 176.600 -0.246 0.000 0.964 117 E CA -1.022 55.267 56.400 -0.186 0.000 0.777 117 E CB 1.682 nan 29.700 nan 0.000 1.249 117 E HN 1.018 nan 8.360 nan 0.000 0.449 118 L N 1.836 122.735 121.223 -0.540 0.000 2.376 118 L HA 0.907 5.537 4.340 0.484 0.000 0.275 118 L C -1.848 174.686 176.870 -0.560 0.000 0.987 118 L CA -0.858 53.824 54.840 -0.264 0.000 0.828 118 L CB 0.835 42.880 42.059 -0.023 0.000 1.249 118 L HN 0.631 nan 8.230 nan 0.000 0.409 119 F N 4.508 124.529 119.950 0.119 0.000 2.563 119 F HA 0.791 5.609 4.527 0.484 0.000 0.316 119 F C -0.009 176.032 175.800 0.403 0.000 1.076 119 F CA -0.968 57.139 58.000 0.180 0.000 0.921 119 F CB 2.157 41.216 39.000 0.099 0.000 1.209 119 F HN 0.383 nan 8.300 nan 0.000 0.462 120 V N -0.494 119.722 119.914 0.504 0.000 2.769 120 V HA 0.630 5.041 4.120 0.484 0.000 0.312 120 V C -0.810 175.273 176.094 -0.018 0.000 1.061 120 V CA -1.150 61.309 62.300 0.265 0.000 0.931 120 V CB 1.751 33.642 31.823 0.113 0.000 1.010 120 V HN 0.810 nan 8.190 nan 0.000 0.433 121 K N 2.486 122.539 120.400 -0.579 0.000 2.143 121 K HA 0.606 5.217 4.320 0.484 0.000 0.272 121 K C -1.299 175.037 176.600 -0.441 0.000 1.001 121 K CA -0.795 54.887 56.287 -1.009 0.000 0.915 121 K CB 1.325 32.919 32.500 -1.510 0.000 1.047 121 K HN 0.682 nan 8.250 nan 0.000 0.458 122 L N 4.725 125.746 121.223 -0.338 0.000 2.288 122 L HA 0.236 4.867 4.340 0.484 0.000 0.283 122 L C -0.409 176.359 176.870 -0.169 0.000 1.072 122 L CA -0.099 54.636 54.840 -0.175 0.000 0.862 122 L CB 0.404 42.406 42.059 -0.095 0.000 1.245 122 L HN 0.512 nan 8.230 nan 0.000 0.432 123 N N 2.589 121.198 118.700 -0.151 0.000 2.422 123 N HA 0.278 5.308 4.740 0.484 0.000 0.264 123 N C -0.740 174.727 175.510 -0.072 0.000 1.063 123 N CA -0.182 52.802 53.050 -0.110 0.000 0.959 123 N CB 2.209 40.636 38.487 -0.099 0.000 1.087 123 N HN 0.114 nan 8.380 nan 0.000 0.483 124 V N 2.789 122.672 119.914 -0.052 0.000 2.313 124 V HA 0.195 4.606 4.120 0.484 0.000 0.278 124 V C 0.480 176.567 176.094 -0.012 0.000 1.017 124 V CA -0.770 61.508 62.300 -0.037 0.000 0.823 124 V CB 0.991 32.794 31.823 -0.034 0.000 1.010 124 V HN 0.507 nan 8.190 nan 0.000 0.443 125 E N 2.496 122.691 120.200 -0.009 0.000 2.390 125 E HA 0.098 4.738 4.350 0.484 0.000 0.261 125 E C 0.084 176.703 176.600 0.032 0.000 1.076 125 E CA -0.446 55.960 56.400 0.010 0.000 0.905 125 E CB 1.095 30.798 29.700 0.006 0.000 0.984 125 E HN 0.561 nan 8.360 nan 0.000 0.427 126 D N 1.643 122.069 120.400 0.044 0.000 2.117 126 D HA -0.138 4.792 4.640 0.484 0.000 0.198 126 D C 1.389 177.735 176.300 0.076 0.000 0.982 126 D CA 1.158 55.199 54.000 0.068 0.000 0.828 126 D CB 0.105 40.940 40.800 0.059 0.000 0.967 126 D HN 0.465 nan 8.370 nan 0.000 0.464 127 E N 0.215 120.447 120.200 0.054 0.000 2.118 127 E HA -0.164 4.476 4.350 0.484 0.000 0.195 127 E C 1.217 177.852 176.600 0.058 0.000 0.992 127 E CA 0.993 57.424 56.400 0.052 0.000 0.804 127 E CB 0.105 29.825 29.700 0.034 0.000 0.741 127 E HN 0.320 nan 8.360 nan 0.000 0.458 128 D N 0.199 120.627 120.400 0.046 0.000 2.234 128 D HA -0.065 4.865 4.640 0.484 0.000 0.205 128 D C 2.013 178.352 176.300 0.064 0.000 0.962 128 D CA 0.459 54.482 54.000 0.038 0.000 0.855 128 D CB 0.001 40.803 40.800 0.003 0.000 0.951 128 D HN 0.186 nan 8.370 nan 0.000 0.500 129 L N 0.753 122.030 121.223 0.091 0.000 2.109 129 L HA -0.106 4.524 4.340 0.484 0.000 0.207 129 L C 2.271 179.315 176.870 0.289 0.000 1.086 129 L CA 1.010 55.943 54.840 0.156 0.000 0.760 129 L CB -0.103 42.086 42.059 0.217 0.000 0.910 129 L HN -0.041 nan 8.230 nan 0.000 0.437 130 E N -0.217 120.127 120.200 0.240 0.000 2.072 130 E HA -0.258 4.383 4.350 0.484 0.000 0.191 130 E C 2.014 178.722 176.600 0.180 0.000 0.985 130 E CA 0.890 57.434 56.400 0.241 0.000 0.801 130 E CB 0.103 29.892 29.700 0.148 0.000 0.750 130 E HN 0.118 nan 8.360 nan 0.000 0.452 131 K N 0.720 121.193 120.400 0.122 0.000 2.097 131 K HA -0.154 4.456 4.320 0.484 0.000 0.206 131 K C 1.667 178.304 176.600 0.063 0.000 1.049 131 K CA 1.038 57.371 56.287 0.077 0.000 0.933 131 K CB -0.371 32.164 32.500 0.058 0.000 0.717 131 K HN 0.120 nan 8.250 nan 0.000 0.442 132 F N -1.151 118.748 119.950 -0.086 0.000 2.128 132 F HA -0.081 4.737 4.527 0.486 0.000 0.295 132 F C 1.548 177.225 175.800 -0.204 0.000 1.100 132 F CA 1.449 59.320 58.000 -0.216 0.000 1.260 132 F CB -0.265 38.495 39.000 -0.401 0.000 1.009 132 F HN 0.078 nan 8.300 nan 0.000 0.476 133 W N 1.195 122.435 121.300 -0.100 0.000 2.381 133 W HA -0.120 4.830 4.660 0.483 0.000 0.301 133 W C 2.652 179.056 176.519 -0.192 0.000 1.205 133 W CA 1.272 58.498 57.345 -0.197 0.000 1.285 133 W CB -0.357 29.106 29.460 0.005 0.000 1.133 133 W HN -0.067 nan 8.180 nan 0.000 0.521 134 K N 0.581 121.044 120.400 0.105 0.000 2.026 134 K HA -0.229 4.382 4.320 0.484 0.000 0.208 134 K C 2.056 178.633 176.600 -0.038 0.000 1.048 134 K CA 1.585 57.896 56.287 0.040 0.000 0.929 134 K CB -0.604 31.920 32.500 0.041 0.000 0.713 134 K HN 0.079 nan 8.250 nan 0.000 0.439 135 L N 1.532 122.697 121.223 -0.096 0.000 2.042 135 L HA -0.158 4.473 4.340 0.484 0.000 0.210 135 L C 2.025 178.786 176.870 -0.182 0.000 1.076 135 L CA 2.064 56.829 54.840 -0.126 0.000 0.749 135 L CB -0.873 41.107 42.059 -0.131 0.000 0.893 135 L HN 0.200 nan 8.230 nan 0.000 0.432 136 T N -0.906 113.446 114.554 -0.337 0.000 2.788 136 T HA -0.205 4.435 4.350 0.484 0.000 0.268 136 T C 1.754 176.387 174.700 -0.112 0.000 1.044 136 T CA 1.569 63.469 62.100 -0.332 0.000 1.139 136 T CB -0.140 68.339 68.868 -0.649 0.000 0.867 136 T HN 0.514 nan 8.240 nan 0.000 0.454 137 E N 0.625 120.796 120.200 -0.048 0.000 2.107 137 E HA -0.149 4.492 4.350 0.484 0.000 0.191 137 E C 1.564 178.154 176.600 -0.017 0.000 0.982 137 E CA 0.915 57.313 56.400 -0.002 0.000 0.809 137 E CB 0.054 29.767 29.700 0.022 0.000 0.756 137 E HN 0.302 nan 8.360 nan 0.000 0.459 138 D N 0.602 120.985 120.400 -0.029 0.000 2.178 138 D HA -0.126 4.804 4.640 0.484 0.000 0.201 138 D C 1.294 177.579 176.300 -0.025 0.000 0.980 138 D CA 0.856 54.842 54.000 -0.024 0.000 0.842 138 D CB 0.041 40.825 40.800 -0.026 0.000 0.948 138 D HN 0.058 nan 8.370 nan 0.000 0.472 139 K N -0.049 120.329 120.400 -0.037 0.000 2.458 139 K HA 0.157 4.767 4.320 0.484 0.000 0.194 139 K C 1.056 177.645 176.600 -0.019 0.000 1.024 139 K CA 0.296 56.565 56.287 -0.030 0.000 1.108 139 K CB 0.291 32.766 32.500 -0.042 0.000 0.846 139 K HN 0.142 nan 8.250 nan 0.000 0.518 140 G N 2.173 110.965 108.800 -0.014 0.000 2.249 140 G HA2 -0.271 3.979 3.960 0.484 0.000 0.273 140 G HA3 -0.271 3.979 3.960 0.484 0.000 0.273 140 G C 0.076 174.978 174.900 0.003 0.000 1.036 140 G CA 0.027 45.125 45.100 -0.004 0.000 0.824 140 G HN 0.334 nan 8.290 nan 0.000 0.504 141 I N 0.554 121.125 120.570 0.003 0.000 2.395 141 I HA 0.234 4.694 4.170 0.484 0.000 0.289 141 I C 0.440 176.586 176.117 0.048 0.000 1.023 141 I CA -0.717 60.595 61.300 0.020 0.000 1.350 141 I CB 1.069 39.073 38.000 0.006 0.000 1.409 141 I HN 0.092 nan 8.210 nan 0.000 0.507 142 D N 5.595 126.027 120.400 0.053 0.000 2.350 142 D HA 0.050 4.981 4.640 0.484 0.000 0.249 142 D C 0.974 177.338 176.300 0.108 0.000 1.119 142 D CA 0.029 54.065 54.000 0.060 0.000 0.886 142 D CB 1.076 41.901 40.800 0.041 0.000 1.195 142 D HN 0.366 nan 8.370 nan 0.000 0.437 143 K N 2.548 123.014 120.400 0.110 0.000 2.286 143 K HA -0.220 4.390 4.320 0.484 0.000 0.203 143 K C 1.627 178.323 176.600 0.159 0.000 1.045 143 K CA 1.033 57.422 56.287 0.170 0.000 0.935 143 K CB 0.082 32.586 32.500 0.007 0.000 0.737 143 K HN 0.395 nan 8.250 nan 0.000 0.460 144 K N 0.940 121.395 120.400 0.092 0.000 2.296 144 K HA -0.045 4.566 4.320 0.484 0.000 0.200 144 K C 0.609 177.259 176.600 0.083 0.000 1.048 144 K CA 0.807 57.138 56.287 0.073 0.000 0.966 144 K CB 0.234 32.758 32.500 0.040 0.000 0.754 144 K HN 0.036 nan 8.250 nan 0.000 0.466 145 N N 1.198 119.957 118.700 0.098 0.000 2.378 145 N HA 0.074 5.105 4.740 0.484 0.000 0.243 145 N C -1.314 174.273 175.510 0.129 0.000 1.137 145 N CA 0.081 53.185 53.050 0.091 0.000 0.862 145 N CB 1.154 39.683 38.487 0.069 0.000 1.116 145 N HN -0.085 nan 8.380 nan 0.000 0.499 146 V N 0.973 120.990 119.914 0.172 0.000 2.540 146 V HA 0.384 4.795 4.120 0.484 0.000 0.302 146 V C 0.099 176.298 176.094 0.174 0.000 1.035 146 V CA -0.789 61.647 62.300 0.227 0.000 0.873 146 V CB 2.535 34.580 31.823 0.370 0.000 0.992 146 V HN -0.195 nan 8.190 nan 0.000 0.428 147 V N 3.967 123.974 119.914 0.154 0.000 2.547 147 V HA 0.456 4.866 4.120 0.484 0.000 0.299 147 V C 0.064 176.197 176.094 0.064 0.000 1.040 147 V CA -0.750 61.565 62.300 0.025 0.000 0.913 147 V CB 1.987 33.719 31.823 -0.152 0.000 0.992 147 V HN 0.866 nan 8.190 nan 0.000 0.449 148 N N 2.724 121.401 118.700 -0.039 0.000 2.439 148 N HA 0.310 5.340 4.740 0.484 0.000 0.249 148 N C -0.161 175.312 175.510 -0.063 0.000 1.003 148 N CA -0.267 52.798 53.050 0.025 0.000 0.942 148 N CB 0.983 39.484 38.487 0.022 0.000 1.115 148 N HN 0.487 nan 8.380 nan 0.000 0.505 149 F N 2.288 122.205 119.950 -0.055 0.000 2.776 149 F HA 0.189 5.006 4.527 0.483 0.000 0.300 149 F C 1.603 177.381 175.800 -0.036 0.000 1.116 149 F CA -0.194 57.779 58.000 -0.045 0.000 1.375 149 F CB 0.319 39.282 39.000 -0.063 0.000 1.109 149 F HN 0.410 nan 8.300 nan 0.000 0.585 150 L N 0.176 121.469 121.223 0.116 0.000 2.209 150 L HA 0.015 4.646 4.340 0.484 0.000 0.207 150 L C 0.988 177.881 176.870 0.038 0.000 1.094 150 L CA 1.233 56.108 54.840 0.059 0.000 0.790 150 L CB -0.360 41.717 42.059 0.029 0.000 0.932 150 L HN 0.175 nan 8.230 nan 0.000 0.447 151 E N -1.159 119.053 120.200 0.020 0.000 3.167 151 E HA 0.338 4.978 4.350 0.484 0.000 0.212 151 E C -0.608 175.980 176.600 -0.019 0.000 1.143 151 E CA -0.272 56.128 56.400 -0.000 0.000 1.002 151 E CB 0.064 29.752 29.700 -0.020 0.000 1.315 151 E HN 0.086 nan 8.360 nan 0.000 0.422 152 N N 1.432 120.133 118.700 0.002 0.000 2.454 152 N HA 0.027 5.057 4.740 0.484 0.000 0.291 152 N C 0.418 175.920 175.510 -0.014 0.000 1.079 152 N CA -0.621 52.400 53.050 -0.050 0.000 0.893 152 N CB 1.556 39.960 38.487 -0.138 0.000 1.512 152 N HN 0.436 nan 8.380 nan 0.000 0.497 153 E N 1.513 121.659 120.200 -0.090 0.000 2.153 153 E HA -0.211 4.429 4.350 0.484 0.000 0.194 153 E C -0.010 176.334 176.600 -0.426 0.000 0.988 153 E CA 0.848 57.129 56.400 -0.199 0.000 0.811 153 E CB -0.151 29.467 29.700 -0.137 0.000 0.746 153 E HN 0.501 nan 8.360 nan 0.000 0.466 154 N N 1.279 119.813 118.700 -0.278 0.000 3.050 154 N HA -0.003 5.027 4.740 0.484 0.000 0.289 154 N C -1.014 174.347 175.510 -0.247 0.000 1.209 154 N CA -0.346 52.541 53.050 -0.271 0.000 1.154 154 N CB -0.018 38.363 38.487 -0.176 0.000 1.444 154 N HN 0.295 nan 8.380 nan 0.000 0.529 155 H N -0.477 118.479 119.070 -0.191 0.000 2.731 155 H HA 0.630 5.475 4.556 0.482 0.000 0.368 155 H C -2.675 172.414 175.328 -0.399 0.000 1.168 155 H CA -2.431 53.487 56.048 -0.216 0.000 1.181 155 H CB -0.515 29.151 29.762 -0.161 0.000 1.743 155 H HN 0.081 nan 8.280 nan 0.000 0.547 156 P HA 0.078 nan 4.420 nan 0.000 0.269 156 P C -0.646 176.394 177.300 -0.433 0.000 1.217 156 P CA 0.050 62.968 63.100 -0.304 0.000 0.783 156 P CB 0.393 32.005 31.700 -0.147 0.000 0.898 157 H N 1.607 120.561 119.070 -0.192 0.000 2.476 157 H HA 0.148 4.993 4.556 0.483 0.000 0.328 157 H C -1.332 173.862 175.328 -0.224 0.000 1.073 157 H CA -1.639 54.188 56.048 -0.370 0.000 1.229 157 H CB 0.815 30.432 29.762 -0.242 0.000 1.432 157 H HN 0.411 nan 8.280 nan 0.000 0.477 158 P HA -0.071 nan 4.420 nan 0.000 0.229 158 P C -0.238 177.125 177.300 0.104 0.000 1.160 158 P CA 0.803 63.825 63.100 -0.130 0.000 0.777 158 P CB 1.293 32.706 31.700 -0.478 0.000 0.814 159 E N 0.000 120.368 120.200 0.281 0.000 2.725 159 E HA 0.000 4.640 4.350 0.484 0.000 0.291 159 E CA 0.000 56.600 56.400 0.334 0.000 0.976 159 E CB 0.000 29.889 29.700 0.314 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440