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 1gt1_1_A DATA FIRST_RESID 2 DATA SEQUENCE QEEEAEQNLS ELSGPWRTVY IGSTNPEKIQ ENGPFRTYFR ELVFDDEKGT DATA SEQUENCE VDFYFSVKRD GKWKNVHVKA TKQDDGTYVA DYEGQNVFKI VSLSRTHLVA DATA SEQUENCE HNINVDKHGQ TTELTELFVK LNVEDEDLEK FWKLTEDKGI DKKNVVNFLE DATA SEQUENCE NENHPHPE 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.999 176.000 -0.002 0.000 1.003 2 Q CA 0.000 55.801 55.803 -0.003 0.000 1.022 2 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 3 E N 0.953 121.152 120.200 -0.002 0.000 2.351 3 E HA 0.365 4.429 4.350 -0.477 0.000 0.255 3 E C -0.675 175.923 176.600 -0.002 0.000 1.188 3 E CA -0.707 55.693 56.400 -0.001 0.000 0.940 3 E CB 0.840 30.540 29.700 0.000 0.000 1.094 3 E HN 0.373 nan 8.360 nan 0.000 0.474 4 E N 0.657 120.856 120.200 -0.001 0.000 2.227 4 E HA 0.150 4.213 4.350 -0.477 0.000 0.268 4 E C -0.590 176.008 176.600 -0.003 0.000 0.990 4 E CA -0.860 55.538 56.400 -0.002 0.000 0.856 4 E CB 1.314 31.014 29.700 0.000 0.000 1.159 4 E HN 0.487 nan 8.360 nan 0.000 0.401 5 E N 0.590 120.787 120.200 -0.005 0.000 2.437 5 E HA 0.180 4.244 4.350 -0.477 0.000 0.263 5 E C -1.112 175.486 176.600 -0.003 0.000 1.030 5 E CA 0.060 56.456 56.400 -0.007 0.000 0.934 5 E CB 0.578 30.274 29.700 -0.008 0.000 0.943 5 E HN 0.501 nan 8.360 nan 0.000 0.444 6 A N 4.027 126.845 122.820 -0.003 0.000 2.288 6 A HA 0.334 4.368 4.320 -0.477 0.000 0.320 6 A C -0.487 177.100 177.584 0.005 0.000 1.217 6 A CA -0.650 51.389 52.037 0.003 0.000 0.840 6 A CB 0.732 19.736 19.000 0.007 0.000 1.179 6 A HN 0.652 nan 8.150 nan 0.000 0.504 7 E N 1.455 121.660 120.200 0.007 0.000 2.415 7 E HA 0.069 4.133 4.350 -0.477 0.000 0.260 7 E C 0.016 176.623 176.600 0.012 0.000 1.016 7 E CA 0.649 57.054 56.400 0.009 0.000 0.924 7 E CB 0.211 29.916 29.700 0.008 0.000 0.961 7 E HN 0.551 nan 8.360 nan 0.000 0.459 8 Q N 4.704 124.513 119.800 0.015 0.000 2.431 8 Q HA 0.261 4.314 4.340 -0.477 0.000 0.249 8 Q C -1.091 174.921 176.000 0.020 0.000 1.025 8 Q CA -0.254 55.563 55.803 0.022 0.000 0.835 8 Q CB 0.425 29.185 28.738 0.037 0.000 1.207 8 Q HN 0.589 nan 8.270 nan 0.000 0.490 9 N N 4.957 123.659 118.700 0.004 0.000 2.804 9 N HA 0.197 4.650 4.740 -0.477 0.000 0.251 9 N C -0.677 174.808 175.510 -0.041 0.000 1.250 9 N CA -0.102 52.946 53.050 -0.002 0.000 0.820 9 N CB 0.939 39.426 38.487 0.000 0.000 1.156 9 N HN 0.443 nan 8.380 nan 0.000 0.512 10 L N 0.290 121.477 121.223 -0.061 0.000 2.731 10 L HA 0.203 4.257 4.340 -0.477 0.000 0.240 10 L C 2.198 178.982 176.870 -0.144 0.000 1.120 10 L CA 0.564 55.269 54.840 -0.224 0.000 0.913 10 L CB 0.075 41.880 42.059 -0.424 0.000 1.213 10 L HN 0.366 nan 8.230 nan 0.000 0.515 11 S N 0.372 116.089 115.700 0.028 0.000 2.380 11 S HA -0.235 3.949 4.470 -0.477 0.000 0.229 11 S C 1.846 176.512 174.600 0.110 0.000 1.043 11 S CA 1.764 60.032 58.200 0.112 0.000 1.038 11 S CB -0.005 63.248 63.200 0.088 0.000 0.872 11 S HN 0.437 nan 8.310 nan 0.000 0.456 12 E N 0.817 121.050 120.200 0.055 0.000 2.409 12 E HA 0.039 4.103 4.350 -0.477 0.000 0.198 12 E C 1.748 178.407 176.600 0.097 0.000 1.024 12 E CA 0.369 56.808 56.400 0.066 0.000 0.861 12 E CB -0.328 29.395 29.700 0.037 0.000 0.788 12 E HN 0.591 nan 8.360 nan 0.000 0.521 13 L N 0.704 121.979 121.223 0.085 0.000 2.554 13 L HA 0.029 4.083 4.340 -0.477 0.000 0.226 13 L C 0.826 178.006 176.870 0.518 0.000 1.137 13 L CA -0.080 54.885 54.840 0.209 0.000 0.863 13 L CB -0.104 41.936 42.059 -0.030 0.000 0.985 13 L HN -0.162 nan 8.230 nan 0.000 0.451 14 S N 0.046 116.016 115.700 0.450 0.000 2.568 14 S HA 0.484 4.668 4.470 -0.477 0.000 0.282 14 S C 0.617 175.431 174.600 0.357 0.000 1.338 14 S CA 0.382 58.855 58.200 0.455 0.000 1.045 14 S CB 1.095 64.465 63.200 0.283 0.000 0.873 14 S HN 0.519 nan 8.310 nan 0.000 0.516 15 G N 2.113 111.125 108.800 0.353 0.000 2.340 15 G HA2 0.157 3.831 3.960 -0.477 0.000 0.282 15 G HA3 0.157 3.831 3.960 -0.477 0.000 0.282 15 G C -3.561 171.507 174.900 0.280 0.000 1.312 15 G CA -1.044 44.190 45.100 0.223 0.000 0.942 15 G HN 0.482 nan 8.290 nan 0.000 0.495 16 P HA 0.431 nan 4.420 nan 0.000 0.276 16 P C -1.293 176.061 177.300 0.089 0.000 1.243 16 P CA 0.224 63.402 63.100 0.130 0.000 0.768 16 P CB 0.578 32.299 31.700 0.035 0.000 0.856 17 W N 3.291 124.681 121.300 0.150 0.000 2.950 17 W HA 0.489 4.870 4.660 -0.465 0.000 0.340 17 W C 0.210 176.892 176.519 0.271 0.000 1.139 17 W CA -0.404 57.068 57.345 0.212 0.000 1.188 17 W CB 1.785 31.405 29.460 0.267 0.000 1.426 17 W HN 0.116 nan 8.180 nan 0.000 0.531 18 R N 0.649 121.448 120.500 0.498 0.000 2.795 18 R HA 0.533 4.587 4.340 -0.477 0.000 0.275 18 R C -0.824 175.699 176.300 0.371 0.000 0.981 18 R CA -1.006 55.330 56.100 0.393 0.000 0.917 18 R CB 1.532 31.958 30.300 0.211 0.000 1.202 18 R HN 0.348 nan 8.270 nan 0.000 0.469 19 T N 1.075 115.790 114.554 0.268 0.000 2.832 19 T HA 0.192 4.256 4.350 -0.477 0.000 0.296 19 T C 1.338 175.951 174.700 -0.145 0.000 0.968 19 T CA -0.293 61.794 62.100 -0.022 0.000 1.107 19 T CB 1.169 69.974 68.868 -0.104 0.000 0.916 19 T HN 0.213 nan 8.240 nan 0.000 0.517 20 V N 2.203 121.937 119.914 -0.300 0.000 2.721 20 V HA 0.270 4.103 4.120 -0.477 0.000 0.236 20 V C -0.378 175.437 176.094 -0.466 0.000 1.116 20 V CA 0.572 62.680 62.300 -0.320 0.000 1.148 20 V CB -0.078 31.607 31.823 -0.230 0.000 0.886 20 V HN 0.806 nan 8.190 nan 0.000 0.490 21 Y N -1.129 118.981 120.300 -0.317 0.000 2.524 21 Y HA 0.721 4.983 4.550 -0.480 0.000 0.347 21 Y C -0.586 175.102 175.900 -0.353 0.000 1.005 21 Y CA -0.744 57.197 58.100 -0.264 0.000 1.025 21 Y CB 2.373 40.720 38.460 -0.187 0.000 1.275 21 Y HN -0.015 nan 8.280 nan 0.000 0.460 22 I N 1.874 122.419 120.570 -0.043 0.000 2.534 22 I HA 0.560 4.444 4.170 -0.477 0.000 0.288 22 I C -0.223 175.873 176.117 -0.034 0.000 1.077 22 I CA -0.620 60.623 61.300 -0.095 0.000 1.051 22 I CB 2.214 40.157 38.000 -0.094 0.000 1.234 22 I HN 0.759 nan 8.210 nan 0.000 0.425 23 G N 2.726 111.496 108.800 -0.050 0.000 2.454 23 G HA2 0.688 4.362 3.960 -0.477 0.000 0.329 23 G HA3 0.688 4.362 3.960 -0.477 0.000 0.329 23 G C -1.380 173.495 174.900 -0.042 0.000 1.177 23 G CA -0.463 44.609 45.100 -0.048 0.000 0.951 23 G HN 0.471 nan 8.290 nan 0.000 0.485 24 S N -1.319 114.359 115.700 -0.037 0.000 2.537 24 S HA 0.502 4.686 4.470 -0.477 0.000 0.270 24 S C 1.145 175.725 174.600 -0.033 0.000 1.142 24 S CA 0.213 58.388 58.200 -0.042 0.000 0.870 24 S CB 1.459 64.635 63.200 -0.040 0.000 1.112 24 S HN 1.052 nan 8.310 nan 0.000 0.466 25 T N 0.497 115.030 114.554 -0.034 0.000 3.023 25 T HA 0.118 4.181 4.350 -0.477 0.000 0.266 25 T C 0.553 175.243 174.700 -0.017 0.000 1.093 25 T CA 0.566 62.652 62.100 -0.023 0.000 1.129 25 T CB -0.324 68.534 68.868 -0.018 0.000 0.899 25 T HN 0.425 nan 8.240 nan 0.000 0.491 26 N N 2.079 120.768 118.700 -0.019 0.000 2.569 26 N HA 0.277 4.731 4.740 -0.477 0.000 0.254 26 N C -2.075 173.437 175.510 0.003 0.000 1.004 26 N CA -2.386 50.661 53.050 -0.006 0.000 0.904 26 N CB 2.252 40.738 38.487 -0.003 0.000 1.165 26 N HN -0.019 nan 8.380 nan 0.000 0.513 27 P HA -0.155 nan 4.420 nan 0.000 0.219 27 P C 0.868 178.187 177.300 0.032 0.000 1.146 27 P CA 0.965 64.075 63.100 0.017 0.000 0.808 27 P CB 0.689 32.397 31.700 0.013 0.000 0.779 28 E N 0.996 121.216 120.200 0.033 0.000 2.118 28 E HA -0.186 3.878 4.350 -0.477 0.000 0.195 28 E C 1.935 178.576 176.600 0.067 0.000 0.992 28 E CA 1.404 57.830 56.400 0.043 0.000 0.804 28 E CB -0.553 29.170 29.700 0.039 0.000 0.741 28 E HN 0.009 nan 8.360 nan 0.000 0.458 29 K N 0.082 120.531 120.400 0.081 0.000 2.209 29 K HA -0.089 3.945 4.320 -0.477 0.000 0.204 29 K C 1.996 178.704 176.600 0.179 0.000 1.048 29 K CA 1.430 57.807 56.287 0.150 0.000 0.940 29 K CB -0.233 32.346 32.500 0.132 0.000 0.729 29 K HN 0.543 nan 8.250 nan 0.000 0.451 30 I N -2.654 117.984 120.570 0.114 0.000 4.154 30 I HA 0.142 4.026 4.170 -0.477 0.000 0.334 30 I C 0.232 176.397 176.117 0.079 0.000 1.371 30 I CA -0.522 60.843 61.300 0.108 0.000 1.110 30 I CB 0.163 38.209 38.000 0.077 0.000 1.085 30 I HN -0.176 nan 8.210 nan 0.000 0.398 31 Q N 2.620 122.461 119.800 0.068 0.000 2.443 31 Q HA 0.201 4.255 4.340 -0.477 0.000 0.232 31 Q C -0.274 175.763 176.000 0.060 0.000 1.026 31 Q CA -0.251 55.587 55.803 0.058 0.000 0.924 31 Q CB 0.673 29.438 28.738 0.045 0.000 1.256 31 Q HN 0.339 nan 8.270 nan 0.000 0.519 32 E N 1.380 121.615 120.200 0.058 0.000 2.529 32 E HA -0.242 3.822 4.350 -0.477 0.000 0.259 32 E C 0.038 176.650 176.600 0.020 0.000 0.966 32 E CA 0.550 56.980 56.400 0.049 0.000 0.937 32 E CB 0.007 29.737 29.700 0.050 0.000 0.923 32 E HN 0.719 nan 8.360 nan 0.000 0.468 33 N N 0.772 119.469 118.700 -0.005 0.000 2.984 33 N HA -0.142 4.312 4.740 -0.477 0.000 0.227 33 N C 0.086 175.597 175.510 0.003 0.000 0.903 33 N CA 0.158 53.191 53.050 -0.030 0.000 0.995 33 N CB -0.784 37.686 38.487 -0.029 0.000 1.065 33 N HN 0.562 nan 8.380 nan 0.000 0.585 34 G N 0.661 109.484 108.800 0.039 0.000 2.444 34 G HA2 0.355 4.029 3.960 -0.477 0.000 0.268 34 G HA3 0.355 4.029 3.960 -0.477 0.000 0.268 34 G C -1.009 173.939 174.900 0.080 0.000 1.203 34 G CA -0.632 44.511 45.100 0.071 0.000 0.835 34 G HN 0.085 nan 8.290 nan 0.000 0.543 35 P HA -0.062 nan 4.420 nan 0.000 0.222 35 P C 0.592 177.844 177.300 -0.080 0.000 1.147 35 P CA 0.972 64.053 63.100 -0.032 0.000 0.790 35 P CB 0.166 31.772 31.700 -0.157 0.000 0.780 36 F N -0.432 119.600 119.950 0.136 0.000 2.639 36 F HA 0.284 4.597 4.527 -0.358 0.000 0.300 36 F C 1.585 177.418 175.800 0.054 0.000 1.109 36 F CA -0.473 57.597 58.000 0.115 0.000 1.335 36 F CB -0.056 38.988 39.000 0.073 0.000 1.014 36 F HN -0.275 nan 8.300 nan 0.000 0.537 37 R N 1.847 122.450 120.500 0.171 0.000 4.138 37 R HA 0.120 4.173 4.340 -0.477 0.000 0.206 37 R C -0.255 176.114 176.300 0.116 0.000 1.667 37 R CA -0.033 56.127 56.100 0.100 0.000 1.481 37 R CB -0.515 29.857 30.300 0.119 0.000 1.388 37 R HN 0.138 nan 8.270 nan 0.000 0.776 38 T N -0.344 114.255 114.554 0.074 0.000 2.733 38 T HA 0.220 4.284 4.350 -0.477 0.000 0.294 38 T C -0.390 174.443 174.700 0.222 0.000 0.956 38 T CA -0.514 61.687 62.100 0.168 0.000 0.987 38 T CB 0.546 69.323 68.868 -0.152 0.000 0.920 38 T HN 0.239 nan 8.240 nan 0.000 0.470 39 Y N 3.247 123.822 120.300 0.458 0.000 2.477 39 Y HA 0.401 4.663 4.550 -0.480 0.000 0.349 39 Y C 0.360 176.603 175.900 0.572 0.000 0.977 39 Y CA -1.401 56.961 58.100 0.436 0.000 1.214 39 Y CB 0.094 38.763 38.460 0.348 0.000 1.124 39 Y HN 0.561 nan 8.280 nan 0.000 0.521 40 F N 3.139 123.314 119.950 0.375 0.000 2.496 40 F HA 0.187 4.424 4.527 -0.482 0.000 0.344 40 F C 1.327 177.320 175.800 0.323 0.000 1.155 40 F CA -0.196 58.020 58.000 0.360 0.000 1.302 40 F CB 0.768 39.961 39.000 0.321 0.000 1.159 40 F HN 0.529 nan 8.300 nan 0.000 0.595 41 R N 0.097 120.834 120.500 0.394 0.000 2.437 41 R HA 0.172 4.226 4.340 -0.477 0.000 0.184 41 R C -0.506 175.943 176.300 0.249 0.000 0.850 41 R CA -0.049 56.209 56.100 0.263 0.000 1.073 41 R CB 0.683 31.086 30.300 0.171 0.000 1.336 41 R HN 0.584 nan 8.270 nan 0.000 0.640 42 E N 0.360 120.704 120.200 0.240 0.000 2.372 42 E HA 0.463 4.527 4.350 -0.477 0.000 0.279 42 E C -1.869 174.824 176.600 0.154 0.000 0.946 42 E CA -0.393 56.145 56.400 0.230 0.000 0.769 42 E CB 1.881 31.634 29.700 0.088 0.000 1.230 42 E HN -0.040 nan 8.360 nan 0.000 0.442 43 L N 2.830 124.113 121.223 0.099 0.000 2.408 43 L HA 0.736 4.790 4.340 -0.477 0.000 0.268 43 L C -1.156 175.605 176.870 -0.181 0.000 0.986 43 L CA -1.252 53.401 54.840 -0.312 0.000 0.820 43 L CB 2.138 43.746 42.059 -0.752 0.000 1.303 43 L HN 0.329 nan 8.230 nan 0.000 0.411 44 V N 2.657 122.367 119.914 -0.340 0.000 2.482 44 V HA 0.444 4.278 4.120 -0.477 0.000 0.295 44 V C -0.797 175.112 176.094 -0.309 0.000 1.026 44 V CA -0.434 61.787 62.300 -0.131 0.000 0.856 44 V CB 1.696 33.538 31.823 0.030 0.000 1.001 44 V HN 0.387 nan 8.190 nan 0.000 0.424 45 F N 2.695 122.630 119.950 -0.026 0.000 2.420 45 F HA 0.546 4.795 4.527 -0.464 0.000 0.342 45 F C 0.306 176.121 175.800 0.025 0.000 1.113 45 F CA -0.394 57.593 58.000 -0.021 0.000 1.059 45 F CB 1.507 40.495 39.000 -0.020 0.000 1.128 45 F HN 0.398 nan 8.300 nan 0.000 0.475 46 D N 3.014 123.532 120.400 0.197 0.000 2.462 46 D HA 0.143 4.497 4.640 -0.477 0.000 0.245 46 D C 0.201 176.586 176.300 0.142 0.000 1.122 46 D CA -0.296 53.788 54.000 0.140 0.000 0.864 46 D CB 0.904 41.761 40.800 0.095 0.000 1.098 46 D HN 0.500 nan 8.370 nan 0.000 0.541 47 D N 2.502 122.976 120.400 0.124 0.000 2.269 47 D HA -0.100 4.254 4.640 -0.477 0.000 0.208 47 D C 1.073 177.415 176.300 0.069 0.000 0.963 47 D CA 0.838 54.897 54.000 0.098 0.000 0.864 47 D CB 0.645 41.489 40.800 0.074 0.000 0.936 47 D HN 0.616 nan 8.370 nan 0.000 0.505 48 E N 0.290 120.528 120.200 0.062 0.000 2.086 48 E HA -0.027 4.036 4.350 -0.477 0.000 0.190 48 E C 1.726 178.351 176.600 0.042 0.000 0.975 48 E CA 0.590 57.017 56.400 0.045 0.000 0.813 48 E CB 0.294 30.018 29.700 0.040 0.000 0.768 48 E HN -0.035 nan 8.360 nan 0.000 0.457 49 K N -0.425 120.006 120.400 0.052 0.000 2.379 49 K HA 0.126 4.160 4.320 -0.477 0.000 0.194 49 K C 0.856 177.486 176.600 0.051 0.000 1.031 49 K CA 0.711 57.025 56.287 0.046 0.000 1.037 49 K CB 0.700 33.229 32.500 0.049 0.000 0.824 49 K HN 0.238 nan 8.250 nan 0.000 0.516 50 G N 2.909 111.752 108.800 0.073 0.000 2.272 50 G HA2 -0.264 3.410 3.960 -0.477 0.000 0.280 50 G HA3 -0.264 3.410 3.960 -0.477 0.000 0.280 50 G C 0.150 175.132 174.900 0.137 0.000 1.067 50 G CA 0.896 46.047 45.100 0.085 0.000 0.902 50 G HN 0.414 nan 8.290 nan 0.000 0.500 51 T N -3.724 110.930 114.554 0.166 0.000 2.907 51 T HA 0.814 4.878 4.350 -0.477 0.000 0.290 51 T C -0.611 174.161 174.700 0.121 0.000 1.066 51 T CA -0.537 61.668 62.100 0.175 0.000 1.012 51 T CB 3.202 72.127 68.868 0.096 0.000 1.184 51 T HN 1.025 nan 8.240 nan 0.000 0.522 52 V N 1.310 121.230 119.914 0.010 0.000 2.623 52 V HA 0.435 4.269 4.120 -0.477 0.000 0.304 52 V C -1.171 174.730 176.094 -0.322 0.000 1.054 52 V CA -0.897 61.189 62.300 -0.358 0.000 0.882 52 V CB 1.931 33.367 31.823 -0.644 0.000 1.002 52 V HN 0.990 nan 8.190 nan 0.000 0.424 53 D N 3.890 124.060 120.400 -0.382 0.000 2.233 53 D HA 0.494 4.848 4.640 -0.477 0.000 0.240 53 D C -0.998 175.022 176.300 -0.466 0.000 1.074 53 D CA 0.004 53.858 54.000 -0.242 0.000 0.838 53 D CB 2.103 42.911 40.800 0.014 0.000 1.124 53 D HN 0.291 nan 8.370 nan 0.000 0.475 54 F N 1.740 121.420 119.950 -0.450 0.000 2.436 54 F HA 0.320 4.638 4.527 -0.349 0.000 0.340 54 F C -0.236 175.264 175.800 -0.500 0.000 1.113 54 F CA -0.760 56.961 58.000 -0.465 0.000 1.022 54 F CB 1.083 39.826 39.000 -0.428 0.000 1.128 54 F HN 0.217 nan 8.300 nan 0.000 0.466 55 Y N 4.341 124.623 120.300 -0.030 0.000 2.326 55 Y HA 0.540 4.821 4.550 -0.448 0.000 0.329 55 Y C -0.570 175.319 175.900 -0.018 0.000 0.973 55 Y CA -1.214 56.849 58.100 -0.063 0.000 1.162 55 Y CB 1.263 39.692 38.460 -0.053 0.000 1.147 55 Y HN 0.484 nan 8.280 nan 0.000 0.456 56 F N -1.228 118.719 119.950 -0.004 0.000 2.715 56 F HA 0.881 4.967 4.527 -0.736 0.000 0.318 56 F C -1.008 174.889 175.800 0.163 0.000 1.141 56 F CA -1.386 56.642 58.000 0.047 0.000 0.950 56 F CB 1.330 40.279 39.000 -0.085 0.000 1.374 56 F HN 0.116 nan 8.300 nan 0.000 0.477 57 S N 0.733 116.763 115.700 0.549 0.000 2.513 57 S HA 0.866 5.049 4.470 -0.477 0.000 0.299 57 S C -1.177 173.868 174.600 0.743 0.000 1.087 57 S CA -0.690 57.834 58.200 0.540 0.000 1.012 57 S CB 1.943 65.451 63.200 0.514 0.000 1.044 57 S HN 0.619 nan 8.310 nan 0.000 0.485 58 V N 2.203 122.468 119.914 0.585 0.000 2.888 58 V HA 0.492 4.325 4.120 -0.477 0.000 0.309 58 V C -0.502 175.603 176.094 0.018 0.000 1.114 58 V CA -0.975 61.564 62.300 0.398 0.000 0.940 58 V CB 2.199 34.233 31.823 0.351 0.000 1.021 58 V HN 0.792 nan 8.190 nan 0.000 0.426 59 K N 3.484 123.637 120.400 -0.412 0.000 2.211 59 K HA 0.599 4.633 4.320 -0.477 0.000 0.275 59 K C -0.920 175.473 176.600 -0.346 0.000 1.024 59 K CA -0.706 55.096 56.287 -0.808 0.000 0.887 59 K CB 0.685 32.393 32.500 -1.321 0.000 1.084 59 K HN 0.535 nan 8.250 nan 0.000 0.463 60 R N 3.399 123.742 120.500 -0.262 0.000 2.502 60 R HA 0.152 4.205 4.340 -0.477 0.000 0.300 60 R C -1.132 175.092 176.300 -0.127 0.000 0.984 60 R CA -0.638 55.378 56.100 -0.140 0.000 0.882 60 R CB 1.197 31.454 30.300 -0.072 0.000 1.180 60 R HN 0.828 nan 8.270 nan 0.000 0.444 61 D N 1.678 122.016 120.400 -0.103 0.000 2.723 61 D HA -0.171 4.183 4.640 -0.477 0.000 0.236 61 D C 0.846 177.091 176.300 -0.091 0.000 1.138 61 D CA 1.850 55.803 54.000 -0.078 0.000 0.676 61 D CB -1.026 39.742 40.800 -0.053 0.000 1.069 61 D HN 1.026 nan 8.370 nan 0.000 0.430 62 G N -1.079 107.641 108.800 -0.133 0.000 2.155 62 G HA2 -0.343 3.330 3.960 -0.477 0.000 0.257 62 G HA3 -0.343 3.330 3.960 -0.477 0.000 0.257 62 G C 0.101 174.909 174.900 -0.154 0.000 0.983 62 G CA 0.703 45.722 45.100 -0.134 0.000 0.676 62 G HN 0.388 nan 8.290 nan 0.000 0.528 63 K N -0.933 119.350 120.400 -0.196 0.000 2.427 63 K HA 0.437 4.471 4.320 -0.477 0.000 0.252 63 K C -0.765 175.709 176.600 -0.211 0.000 0.931 63 K CA -0.976 55.229 56.287 -0.138 0.000 0.793 63 K CB 1.343 33.814 32.500 -0.049 0.000 1.211 63 K HN 0.160 nan 8.250 nan 0.000 0.426 64 W N 1.967 123.239 121.300 -0.047 0.000 2.287 64 W HA 0.266 4.635 4.660 -0.485 0.000 0.313 64 W C 0.345 176.883 176.519 0.031 0.000 1.267 64 W CA -0.127 57.217 57.345 -0.002 0.000 1.201 64 W CB 0.870 30.319 29.460 -0.019 0.000 1.196 64 W HN 0.173 nan 8.180 nan 0.000 0.536 65 K N 2.933 123.503 120.400 0.283 0.000 2.324 65 K HA 0.337 4.371 4.320 -0.477 0.000 0.253 65 K C -0.692 176.025 176.600 0.195 0.000 0.932 65 K CA -0.772 55.624 56.287 0.181 0.000 0.799 65 K CB 1.030 33.586 32.500 0.093 0.000 1.154 65 K HN 0.244 nan 8.250 nan 0.000 0.425 66 N N 1.483 120.252 118.700 0.115 0.000 2.425 66 N HA 0.343 4.797 4.740 -0.477 0.000 0.268 66 N C -1.039 174.429 175.510 -0.071 0.000 0.991 66 N CA -0.394 52.693 53.050 0.061 0.000 0.931 66 N CB 1.552 40.090 38.487 0.085 0.000 1.130 66 N HN 0.118 nan 8.380 nan 0.000 0.493 67 V N 1.779 121.507 119.914 -0.309 0.000 2.628 67 V HA 0.287 4.121 4.120 -0.477 0.000 0.306 67 V C -0.538 175.216 176.094 -0.568 0.000 1.045 67 V CA -0.718 61.264 62.300 -0.530 0.000 0.905 67 V CB 1.768 33.012 31.823 -0.965 0.000 0.997 67 V HN 0.683 nan 8.190 nan 0.000 0.436 68 H N 2.648 121.435 119.070 -0.472 0.000 2.658 68 H HA 0.762 5.045 4.556 -0.456 0.000 0.337 68 H C -1.493 173.610 175.328 -0.375 0.000 1.009 68 H CA -0.540 55.201 56.048 -0.511 0.000 1.231 68 H CB 1.693 31.246 29.762 -0.347 0.000 1.508 68 H HN 0.388 nan 8.280 nan 0.000 0.517 69 V N 5.925 125.451 119.914 -0.648 0.000 2.656 69 V HA 0.333 4.167 4.120 -0.477 0.000 0.307 69 V C -0.310 175.551 176.094 -0.389 0.000 1.051 69 V CA -1.024 61.007 62.300 -0.449 0.000 0.893 69 V CB 1.772 33.457 31.823 -0.230 0.000 0.999 69 V HN 0.760 nan 8.190 nan 0.000 0.426 70 K N 3.231 123.448 120.400 -0.306 0.000 2.235 70 K HA 0.818 4.852 4.320 -0.477 0.000 0.266 70 K C -0.551 176.079 176.600 0.049 0.000 0.980 70 K CA -0.363 55.851 56.287 -0.122 0.000 0.849 70 K CB 1.622 34.045 32.500 -0.129 0.000 1.098 70 K HN 0.866 nan 8.250 nan 0.000 0.445 71 A N 2.920 125.850 122.820 0.183 0.000 2.337 71 A HA 0.564 4.598 4.320 -0.477 0.000 0.329 71 A C -0.855 176.878 177.584 0.248 0.000 1.146 71 A CA -0.618 51.588 52.037 0.281 0.000 0.800 71 A CB 1.479 20.826 19.000 0.577 0.000 1.220 71 A HN 0.686 nan 8.150 nan 0.000 0.472 72 T N 2.011 116.675 114.554 0.184 0.000 2.807 72 T HA 0.370 4.434 4.350 -0.477 0.000 0.279 72 T C -0.081 174.601 174.700 -0.030 0.000 0.993 72 T CA -0.575 61.584 62.100 0.098 0.000 0.970 72 T CB 1.202 70.087 68.868 0.030 0.000 0.950 72 T HN 0.681 nan 8.240 nan 0.000 0.441 73 K N 2.668 122.952 120.400 -0.194 0.000 2.295 73 K HA 0.214 4.248 4.320 -0.477 0.000 0.270 73 K C -0.149 176.245 176.600 -0.343 0.000 1.011 73 K CA -0.219 55.693 56.287 -0.626 0.000 0.953 73 K CB 0.597 32.694 32.500 -0.671 0.000 0.956 73 K HN 0.592 nan 8.250 nan 0.000 0.477 74 Q N 1.878 121.465 119.800 -0.355 0.000 2.297 74 Q HA 0.111 4.165 4.340 -0.477 0.000 0.269 74 Q C 0.090 175.986 176.000 -0.172 0.000 1.051 74 Q CA -0.994 54.687 55.803 -0.202 0.000 0.869 74 Q CB 1.263 29.904 28.738 -0.162 0.000 1.346 74 Q HN 0.614 nan 8.270 nan 0.000 0.457 75 D N 0.854 121.187 120.400 -0.111 0.000 2.182 75 D HA -0.190 4.164 4.640 -0.477 0.000 0.201 75 D C 1.198 177.449 176.300 -0.083 0.000 0.986 75 D CA 1.343 55.293 54.000 -0.084 0.000 0.847 75 D CB -0.046 40.719 40.800 -0.057 0.000 0.942 75 D HN 0.572 nan 8.370 nan 0.000 0.467 76 D N -0.554 119.794 120.400 -0.087 0.000 2.218 76 D HA -0.101 4.252 4.640 -0.477 0.000 0.204 76 D C 1.648 177.900 176.300 -0.081 0.000 0.976 76 D CA 1.724 55.681 54.000 -0.071 0.000 0.853 76 D CB -0.037 40.724 40.800 -0.066 0.000 0.939 76 D HN 0.322 nan 8.370 nan 0.000 0.481 77 G N -0.934 107.784 108.800 -0.135 0.000 2.201 77 G HA2 -0.218 3.456 3.960 -0.477 0.000 0.212 77 G HA3 -0.218 3.456 3.960 -0.477 0.000 0.212 77 G C 0.585 175.368 174.900 -0.196 0.000 0.994 77 G CA 0.620 45.634 45.100 -0.143 0.000 0.644 77 G HN 0.656 nan 8.290 nan 0.000 0.508 78 T N -1.503 112.927 114.554 -0.208 0.000 2.862 78 T HA 0.713 4.777 4.350 -0.477 0.000 0.276 78 T C -0.275 174.166 174.700 -0.431 0.000 0.974 78 T CA -0.556 61.422 62.100 -0.204 0.000 0.966 78 T CB 1.947 70.737 68.868 -0.130 0.000 1.072 78 T HN 0.360 nan 8.240 nan 0.000 0.538 79 Y N -0.519 119.451 120.300 -0.549 0.000 2.485 79 Y HA 0.566 4.830 4.550 -0.477 0.000 0.345 79 Y C 0.106 175.749 175.900 -0.428 0.000 0.998 79 Y CA -1.170 56.580 58.100 -0.584 0.000 1.059 79 Y CB 2.146 39.980 38.460 -1.044 0.000 1.234 79 Y HN 0.739 nan 8.280 nan 0.000 0.461 80 V N -0.161 119.727 119.914 -0.044 0.000 2.769 80 V HA 1.063 4.896 4.120 -0.477 0.000 0.312 80 V C -0.681 175.471 176.094 0.098 0.000 1.061 80 V CA -0.914 61.398 62.300 0.020 0.000 0.931 80 V CB 1.296 33.116 31.823 -0.005 0.000 1.010 80 V HN 1.023 nan 8.190 nan 0.000 0.433 81 A N 2.336 125.228 122.820 0.120 0.000 2.604 81 A HA 0.714 4.748 4.320 -0.477 0.000 0.295 81 A C -1.498 176.146 177.584 0.100 0.000 1.067 81 A CA -0.661 51.444 52.037 0.113 0.000 0.683 81 A CB 1.754 20.837 19.000 0.138 0.000 1.281 81 A HN 0.848 nan 8.150 nan 0.000 0.407 82 D N 0.909 121.355 120.400 0.077 0.000 2.280 82 D HA 0.537 4.891 4.640 -0.477 0.000 0.236 82 D C -1.674 174.713 176.300 0.144 0.000 1.082 82 D CA 0.816 54.863 54.000 0.078 0.000 0.834 82 D CB 1.499 42.319 40.800 0.035 0.000 1.100 82 D HN 0.492 nan 8.370 nan 0.000 0.486 83 Y N 1.954 122.250 120.300 -0.007 0.000 2.262 83 Y HA 0.023 4.547 4.550 -0.043 0.000 0.317 83 Y C -0.564 175.322 175.900 -0.023 0.000 1.230 83 Y CA -0.684 57.393 58.100 -0.038 0.000 1.166 83 Y CB 0.592 39.016 38.460 -0.061 0.000 1.254 83 Y HN 0.213 nan 8.280 nan 0.000 0.405 84 E N 3.379 123.200 120.200 -0.632 0.000 2.328 84 E HA -0.168 3.896 4.350 -0.477 0.000 0.233 84 E C 0.482 176.995 176.600 -0.146 0.000 1.219 84 E CA 1.878 57.988 56.400 -0.483 0.000 0.717 84 E CB -1.284 27.959 29.700 -0.762 0.000 1.210 84 E HN 1.538 nan 8.360 nan 0.000 0.381 85 G N -0.783 107.965 108.800 -0.087 0.000 2.342 85 G HA2 -0.111 3.563 3.960 -0.477 0.000 0.220 85 G HA3 -0.111 3.563 3.960 -0.477 0.000 0.220 85 G C -1.006 173.912 174.900 0.030 0.000 1.243 85 G CA -0.376 44.714 45.100 -0.017 0.000 1.083 85 G HN 0.100 nan 8.290 nan 0.000 0.500 86 Q N 0.173 119.998 119.800 0.042 0.000 2.245 86 Q HA 0.618 4.672 4.340 -0.477 0.000 0.256 86 Q C -0.706 175.343 176.000 0.081 0.000 0.942 86 Q CA -0.583 55.252 55.803 0.053 0.000 0.896 86 Q CB 1.476 30.230 28.738 0.027 0.000 1.272 86 Q HN 0.526 nan 8.270 nan 0.000 0.442 87 N N 0.170 118.932 118.700 0.103 0.000 2.225 87 N HA 0.564 5.018 4.740 -0.477 0.000 0.298 87 N C -1.690 173.884 175.510 0.105 0.000 1.076 87 N CA -0.557 52.568 53.050 0.125 0.000 0.792 87 N CB 2.387 40.998 38.487 0.207 0.000 1.498 87 N HN 0.142 nan 8.380 nan 0.000 0.474 88 V N 2.407 122.367 119.914 0.076 0.000 2.447 88 V HA 0.555 4.389 4.120 -0.477 0.000 0.292 88 V C -1.236 174.898 176.094 0.068 0.000 1.021 88 V CA -0.723 61.592 62.300 0.025 0.000 0.850 88 V CB 0.094 31.902 31.823 -0.026 0.000 1.005 88 V HN 0.679 nan 8.190 nan 0.000 0.426 89 F N 3.507 123.475 119.950 0.030 0.000 2.593 89 F HA 0.998 5.235 4.527 -0.484 0.000 0.320 89 F C -0.807 175.063 175.800 0.116 0.000 1.060 89 F CA -1.375 56.635 58.000 0.017 0.000 0.940 89 F CB 1.843 40.863 39.000 0.033 0.000 1.268 89 F HN 0.248 nan 8.300 nan 0.000 0.475 90 K N 3.010 123.631 120.400 0.369 0.000 2.422 90 K HA 0.565 4.599 4.320 -0.477 0.000 0.251 90 K C -1.296 175.547 176.600 0.404 0.000 0.933 90 K CA -0.550 55.918 56.287 0.302 0.000 0.798 90 K CB 2.390 35.006 32.500 0.194 0.000 1.238 90 K HN 0.731 nan 8.250 nan 0.000 0.428 91 I N 3.298 124.080 120.570 0.354 0.000 2.301 91 I HA 0.044 3.928 4.170 -0.477 0.000 0.292 91 I C 0.670 176.911 176.117 0.207 0.000 1.046 91 I CA -0.377 61.092 61.300 0.281 0.000 1.282 91 I CB 0.971 39.116 38.000 0.240 0.000 1.409 91 I HN 0.444 nan 8.210 nan 0.000 0.484 92 V N 3.782 123.814 119.914 0.196 0.000 2.535 92 V HA -0.022 3.812 4.120 -0.477 0.000 0.246 92 V C 0.873 177.050 176.094 0.139 0.000 1.045 92 V CA 0.908 63.302 62.300 0.157 0.000 1.058 92 V CB 0.187 32.099 31.823 0.149 0.000 0.689 92 V HN 0.744 nan 8.190 nan 0.000 0.461 93 S N -0.286 115.507 115.700 0.155 0.000 2.572 93 S HA 0.706 4.890 4.470 -0.477 0.000 0.274 93 S C -1.721 172.911 174.600 0.054 0.000 1.150 93 S CA -0.447 57.852 58.200 0.165 0.000 0.944 93 S CB 1.607 64.985 63.200 0.297 0.000 1.071 93 S HN 0.182 nan 8.310 nan 0.000 0.479 94 L N 4.294 125.487 121.223 -0.051 0.000 2.493 94 L HA 0.850 4.904 4.340 -0.477 0.000 0.265 94 L C -0.539 176.221 176.870 -0.184 0.000 0.954 94 L CA 0.246 54.969 54.840 -0.194 0.000 0.844 94 L CB 1.936 43.943 42.059 -0.087 0.000 1.302 94 L HN 0.823 nan 8.230 nan 0.000 0.405 95 S N 3.409 118.954 115.700 -0.258 0.000 2.794 95 S HA 0.622 4.806 4.470 -0.477 0.000 0.299 95 S C 0.497 175.111 174.600 0.023 0.000 1.179 95 S CA -0.875 57.289 58.200 -0.060 0.000 0.838 95 S CB 1.534 64.767 63.200 0.056 0.000 1.206 95 S HN 0.562 nan 8.310 nan 0.000 0.523 96 R N 0.695 121.220 120.500 0.041 0.000 2.285 96 R HA 0.026 4.080 4.340 -0.477 0.000 0.213 96 R C 1.705 177.995 176.300 -0.016 0.000 1.068 96 R CA 1.700 57.818 56.100 0.031 0.000 1.004 96 R CB -1.031 29.277 30.300 0.013 0.000 0.873 96 R HN 0.936 nan 8.270 nan 0.000 0.467 97 T N -3.527 111.044 114.554 0.028 0.000 2.954 97 T HA 0.060 4.124 4.350 -0.477 0.000 0.252 97 T C 0.429 175.179 174.700 0.084 0.000 0.983 97 T CA -0.250 61.836 62.100 -0.023 0.000 0.941 97 T CB 0.101 68.996 68.868 0.045 0.000 1.141 97 T HN 0.470 nan 8.240 nan 0.000 0.500 98 H N -0.372 118.820 119.070 0.203 0.000 2.946 98 H HA 0.796 5.066 4.556 -0.477 0.000 0.365 98 H C -1.658 173.960 175.328 0.483 0.000 1.197 98 H CA -1.499 54.765 56.048 0.361 0.000 1.131 98 H CB 1.587 31.469 29.762 0.199 0.000 1.849 98 H HN 0.216 nan 8.280 nan 0.000 0.555 99 L N 1.993 123.462 121.223 0.410 0.000 2.470 99 L HA 0.619 4.673 4.340 -0.477 0.000 0.268 99 L C -1.843 175.243 176.870 0.360 0.000 0.964 99 L CA -0.638 54.336 54.840 0.223 0.000 0.839 99 L CB 2.084 44.190 42.059 0.077 0.000 1.276 99 L HN 0.671 nan 8.230 nan 0.000 0.403 100 V N 4.731 124.818 119.914 0.289 0.000 2.409 100 V HA 0.955 4.788 4.120 -0.477 0.000 0.291 100 V C 0.116 176.348 176.094 0.231 0.000 1.020 100 V CA 0.075 62.528 62.300 0.255 0.000 0.848 100 V CB 1.062 33.024 31.823 0.232 0.000 0.990 100 V HN 1.039 nan 8.190 nan 0.000 0.430 101 A N 3.435 126.403 122.820 0.247 0.000 2.469 101 A HA 0.805 4.839 4.320 -0.477 0.000 0.299 101 A C -1.075 176.671 177.584 0.271 0.000 1.098 101 A CA -0.631 51.564 52.037 0.263 0.000 0.737 101 A CB 1.654 20.792 19.000 0.231 0.000 1.312 101 A HN 0.963 nan 8.150 nan 0.000 0.414 102 H N 1.915 121.089 119.070 0.173 0.000 2.547 102 H HA 0.468 4.741 4.556 -0.472 0.000 0.342 102 H C -1.338 174.091 175.328 0.168 0.000 1.048 102 H CA -0.518 55.606 56.048 0.126 0.000 1.204 102 H CB 1.017 30.843 29.762 0.106 0.000 1.493 102 H HN 0.766 nan 8.280 nan 0.000 0.511 103 N N 5.718 124.439 118.700 0.036 0.000 2.258 103 N HA 0.266 4.719 4.740 -0.477 0.000 0.299 103 N C -1.243 174.167 175.510 -0.167 0.000 1.047 103 N CA -0.574 52.443 53.050 -0.057 0.000 0.814 103 N CB 1.924 40.410 38.487 -0.002 0.000 1.413 103 N HN 0.550 nan 8.380 nan 0.000 0.478 104 I N 2.644 123.119 120.570 -0.158 0.000 2.362 104 I HA 0.249 4.133 4.170 -0.477 0.000 0.289 104 I C -0.138 175.939 176.117 -0.066 0.000 0.994 104 I CA -0.757 60.472 61.300 -0.118 0.000 1.158 104 I CB 1.536 39.470 38.000 -0.110 0.000 1.315 104 I HN 0.437 nan 8.210 nan 0.000 0.451 105 N N 6.069 124.712 118.700 -0.096 0.000 2.314 105 N HA 0.526 4.980 4.740 -0.477 0.000 0.304 105 N C -1.702 173.796 175.510 -0.020 0.000 1.073 105 N CA -0.353 52.668 53.050 -0.049 0.000 0.822 105 N CB 2.580 40.976 38.487 -0.152 0.000 1.280 105 N HN 0.262 nan 8.380 nan 0.000 0.489 106 V N 3.274 123.197 119.914 0.015 0.000 2.409 106 V HA 0.160 3.994 4.120 -0.477 0.000 0.290 106 V C -0.332 175.771 176.094 0.016 0.000 1.017 106 V CA -0.859 61.448 62.300 0.012 0.000 0.841 106 V CB 1.230 33.058 31.823 0.008 0.000 1.003 106 V HN 0.805 nan 8.190 nan 0.000 0.426 107 D N 4.158 124.567 120.400 0.014 0.000 2.433 107 D HA 0.121 4.475 4.640 -0.477 0.000 0.255 107 D C 1.186 177.441 176.300 -0.077 0.000 1.226 107 D CA -0.696 53.293 54.000 -0.018 0.000 1.015 107 D CB 0.688 41.488 40.800 0.000 0.000 1.091 107 D HN 0.538 nan 8.370 nan 0.000 0.527 108 K N -1.265 119.021 120.400 -0.189 0.000 2.520 108 K HA -0.175 3.859 4.320 -0.477 0.000 0.197 108 K C 0.451 176.866 176.600 -0.309 0.000 1.043 108 K CA 1.052 57.174 56.287 -0.276 0.000 0.944 108 K CB -0.380 31.894 32.500 -0.376 0.000 0.770 108 K HN 0.387 nan 8.250 nan 0.000 0.480 109 H N -0.350 118.720 119.070 -0.001 0.000 2.542 109 H HA 0.195 4.468 4.556 -0.471 0.000 0.283 109 H C 1.097 176.425 175.328 0.000 0.000 1.059 109 H CA 0.297 56.345 56.048 -0.001 0.000 1.162 109 H CB 1.107 30.869 29.762 -0.000 0.000 1.539 109 H HN 0.525 nan 8.280 nan 0.000 0.543 110 G N 1.390 110.234 108.800 0.075 0.000 2.184 110 G HA2 -0.291 3.383 3.960 -0.477 0.000 0.264 110 G HA3 -0.291 3.383 3.960 -0.477 0.000 0.264 110 G C 0.238 175.167 174.900 0.047 0.000 0.975 110 G CA -0.071 45.058 45.100 0.049 0.000 0.642 110 G HN 0.438 nan 8.290 nan 0.000 0.536 111 Q N 1.017 120.857 119.800 0.065 0.000 2.297 111 Q HA 0.441 4.495 4.340 -0.477 0.000 0.267 111 Q C -0.122 175.894 176.000 0.025 0.000 1.006 111 Q CA 0.407 56.239 55.803 0.048 0.000 0.896 111 Q CB 0.774 29.553 28.738 0.067 0.000 1.186 111 Q HN 0.245 nan 8.270 nan 0.000 0.392 112 T N 2.600 117.161 114.554 0.013 0.000 2.799 112 T HA 0.362 4.426 4.350 -0.477 0.000 0.286 112 T C -0.239 174.452 174.700 -0.015 0.000 0.973 112 T CA -0.362 61.737 62.100 -0.001 0.000 1.035 112 T CB 1.028 69.898 68.868 0.003 0.000 0.932 112 T HN 0.424 nan 8.240 nan 0.000 0.469 113 T N 3.752 118.279 114.554 -0.044 0.000 2.879 113 T HA 0.355 4.419 4.350 -0.477 0.000 0.290 113 T C -0.571 174.075 174.700 -0.090 0.000 0.993 113 T CA -0.837 61.219 62.100 -0.074 0.000 0.975 113 T CB 1.537 70.329 68.868 -0.127 0.000 0.981 113 T HN 0.513 nan 8.240 nan 0.000 0.439 114 E N 2.586 122.760 120.200 -0.043 0.000 2.179 114 E HA 0.595 4.659 4.350 -0.477 0.000 0.275 114 E C -1.037 175.556 176.600 -0.012 0.000 0.945 114 E CA -0.767 55.644 56.400 0.018 0.000 0.792 114 E CB 1.773 31.546 29.700 0.123 0.000 1.125 114 E HN 0.317 nan 8.360 nan 0.000 0.397 115 L N 1.420 122.645 121.223 0.005 0.000 2.370 115 L HA 0.469 4.523 4.340 -0.477 0.000 0.266 115 L C 0.012 176.931 176.870 0.083 0.000 1.002 115 L CA -0.652 54.175 54.840 -0.022 0.000 0.818 115 L CB 2.142 44.115 42.059 -0.143 0.000 1.325 115 L HN 0.548 nan 8.230 nan 0.000 0.418 116 T N -2.312 112.259 114.554 0.027 0.000 2.908 116 T HA 1.001 5.065 4.350 -0.477 0.000 0.290 116 T C -0.473 174.215 174.700 -0.021 0.000 1.034 116 T CA -0.470 61.650 62.100 0.034 0.000 1.010 116 T CB 2.036 70.889 68.868 -0.025 0.000 1.068 116 T HN 0.811 nan 8.240 nan 0.000 0.481 117 E N 0.772 120.960 120.200 -0.021 0.000 2.372 117 E HA 0.646 4.710 4.350 -0.477 0.000 0.279 117 E C -1.962 174.454 176.600 -0.308 0.000 0.946 117 E CA -1.025 55.229 56.400 -0.243 0.000 0.769 117 E CB 1.713 nan 29.700 nan 0.000 1.230 117 E HN 1.009 nan 8.360 nan 0.000 0.442 118 L N 1.932 122.810 121.223 -0.575 0.000 2.349 118 L HA 0.904 4.957 4.340 -0.477 0.000 0.278 118 L C -1.786 174.703 176.870 -0.635 0.000 0.996 118 L CA -0.880 53.775 54.840 -0.308 0.000 0.825 118 L CB 0.724 42.755 42.059 -0.046 0.000 1.243 118 L HN 0.627 nan 8.230 nan 0.000 0.412 119 F N 4.231 124.240 119.950 0.099 0.000 2.563 119 F HA 0.724 4.966 4.527 -0.475 0.000 0.316 119 F C -0.198 175.839 175.800 0.396 0.000 1.076 119 F CA -0.939 57.156 58.000 0.159 0.000 0.921 119 F CB 2.161 41.206 39.000 0.075 0.000 1.209 119 F HN 0.278 nan 8.300 nan 0.000 0.462 120 V N 2.905 123.111 119.914 0.487 0.000 2.680 120 V HA 0.498 4.332 4.120 -0.477 0.000 0.309 120 V C -0.870 175.199 176.094 -0.042 0.000 1.052 120 V CA -0.824 61.621 62.300 0.241 0.000 0.908 120 V CB 1.921 33.800 31.823 0.094 0.000 1.001 120 V HN 0.786 nan 8.190 nan 0.000 0.431 121 K N 4.559 124.579 120.400 -0.634 0.000 2.143 121 K HA 0.538 4.572 4.320 -0.477 0.000 0.272 121 K C -1.366 174.945 176.600 -0.482 0.000 1.001 121 K CA -0.688 54.938 56.287 -1.101 0.000 0.915 121 K CB 1.193 32.672 32.500 -1.702 0.000 1.047 121 K HN 0.562 nan 8.250 nan 0.000 0.458 122 L N 4.653 125.659 121.223 -0.361 0.000 2.270 122 L HA 0.248 4.302 4.340 -0.477 0.000 0.286 122 L C -0.333 176.426 176.870 -0.184 0.000 1.059 122 L CA -0.101 54.624 54.840 -0.192 0.000 0.839 122 L CB 0.576 42.570 42.059 -0.109 0.000 1.221 122 L HN 0.516 nan 8.230 nan 0.000 0.431 123 N N 2.727 121.330 118.700 -0.162 0.000 2.434 123 N HA 0.317 4.771 4.740 -0.477 0.000 0.272 123 N C -0.824 174.640 175.510 -0.078 0.000 1.040 123 N CA -0.232 52.746 53.050 -0.119 0.000 0.956 123 N CB 2.354 40.776 38.487 -0.108 0.000 1.108 123 N HN 0.128 nan 8.380 nan 0.000 0.481 124 V N 2.703 122.584 119.914 -0.056 0.000 2.334 124 V HA 0.195 4.029 4.120 -0.477 0.000 0.281 124 V C 0.413 176.497 176.094 -0.016 0.000 1.016 124 V CA -0.760 61.515 62.300 -0.042 0.000 0.832 124 V CB 1.216 33.016 31.823 -0.038 0.000 0.999 124 V HN 0.507 nan 8.190 nan 0.000 0.439 125 E N 2.687 122.880 120.200 -0.013 0.000 2.366 125 E HA 0.108 4.172 4.350 -0.477 0.000 0.266 125 E C 0.051 176.669 176.600 0.029 0.000 1.051 125 E CA -0.460 55.944 56.400 0.006 0.000 0.884 125 E CB 1.200 30.901 29.700 0.002 0.000 1.006 125 E HN 0.578 nan 8.360 nan 0.000 0.417 126 D N 2.059 122.483 120.400 0.040 0.000 2.144 126 D HA -0.157 4.197 4.640 -0.477 0.000 0.199 126 D C 1.347 177.690 176.300 0.071 0.000 0.984 126 D CA 1.224 55.262 54.000 0.063 0.000 0.834 126 D CB 0.139 40.971 40.800 0.054 0.000 0.955 126 D HN 0.486 nan 8.370 nan 0.000 0.465 127 E N 0.157 120.388 120.200 0.050 0.000 2.110 127 E HA -0.155 3.909 4.350 -0.477 0.000 0.193 127 E C 1.306 177.941 176.600 0.057 0.000 0.988 127 E CA 0.927 57.357 56.400 0.050 0.000 0.804 127 E CB 0.119 29.838 29.700 0.032 0.000 0.745 127 E HN 0.330 nan 8.360 nan 0.000 0.458 128 D N 0.356 120.783 120.400 0.046 0.000 2.162 128 D HA -0.081 4.273 4.640 -0.477 0.000 0.203 128 D C 2.109 178.451 176.300 0.071 0.000 0.967 128 D CA 0.512 54.536 54.000 0.040 0.000 0.840 128 D CB -0.064 40.739 40.800 0.006 0.000 0.972 128 D HN 0.178 nan 8.370 nan 0.000 0.482 129 L N 0.915 122.192 121.223 0.092 0.000 2.046 129 L HA -0.155 3.899 4.340 -0.477 0.000 0.208 129 L C 2.335 179.381 176.870 0.293 0.000 1.077 129 L CA 1.174 56.111 54.840 0.163 0.000 0.747 129 L CB -0.226 41.961 42.059 0.212 0.000 0.896 129 L HN -0.023 nan 8.230 nan 0.000 0.432 130 E N -0.278 120.064 120.200 0.237 0.000 2.110 130 E HA -0.266 3.798 4.350 -0.477 0.000 0.193 130 E C 2.055 178.765 176.600 0.184 0.000 0.988 130 E CA 0.991 57.533 56.400 0.236 0.000 0.804 130 E CB 0.079 29.865 29.700 0.144 0.000 0.745 130 E HN 0.149 nan 8.360 nan 0.000 0.458 131 K N 0.717 121.193 120.400 0.127 0.000 2.057 131 K HA -0.158 3.876 4.320 -0.477 0.000 0.207 131 K C 1.710 178.350 176.600 0.066 0.000 1.049 131 K CA 1.108 57.444 56.287 0.081 0.000 0.931 131 K CB -0.441 32.095 32.500 0.060 0.000 0.714 131 K HN 0.115 nan 8.250 nan 0.000 0.440 132 F N -0.943 118.960 119.950 -0.079 0.000 2.102 132 F HA -0.126 4.116 4.527 -0.475 0.000 0.298 132 F C 1.563 177.241 175.800 -0.204 0.000 1.105 132 F CA 1.632 59.509 58.000 -0.205 0.000 1.239 132 F CB -0.331 38.447 39.000 -0.369 0.000 0.991 132 F HN 0.106 nan 8.300 nan 0.000 0.474 133 W N 1.111 122.398 121.300 -0.022 0.000 2.388 133 W HA -0.116 4.257 4.660 -0.478 0.000 0.294 133 W C 2.651 179.071 176.519 -0.164 0.000 1.212 133 W CA 1.269 58.534 57.345 -0.133 0.000 1.271 133 W CB -0.312 29.176 29.460 0.047 0.000 1.126 133 W HN -0.049 nan 8.180 nan 0.000 0.535 134 K N 0.533 120.998 120.400 0.108 0.000 2.025 134 K HA -0.211 3.823 4.320 -0.477 0.000 0.207 134 K C 2.043 178.619 176.600 -0.040 0.000 1.049 134 K CA 1.440 57.753 56.287 0.043 0.000 0.933 134 K CB -0.537 31.987 32.500 0.041 0.000 0.714 134 K HN 0.078 nan 8.250 nan 0.000 0.438 135 L N 1.494 122.653 121.223 -0.107 0.000 2.042 135 L HA -0.153 3.900 4.340 -0.477 0.000 0.210 135 L C 1.999 178.750 176.870 -0.198 0.000 1.076 135 L CA 2.053 56.808 54.840 -0.143 0.000 0.749 135 L CB -0.852 41.111 42.059 -0.160 0.000 0.893 135 L HN 0.188 nan 8.230 nan 0.000 0.432 136 T N -0.817 113.524 114.554 -0.355 0.000 2.788 136 T HA -0.221 3.842 4.350 -0.477 0.000 0.268 136 T C 1.746 176.383 174.700 -0.106 0.000 1.044 136 T CA 1.619 63.519 62.100 -0.334 0.000 1.139 136 T CB -0.173 68.323 68.868 -0.619 0.000 0.867 136 T HN 0.531 nan 8.240 nan 0.000 0.454 137 E N 0.676 120.854 120.200 -0.036 0.000 2.106 137 E HA -0.167 3.897 4.350 -0.477 0.000 0.192 137 E C 1.601 178.192 176.600 -0.014 0.000 0.984 137 E CA 1.057 57.462 56.400 0.008 0.000 0.806 137 E CB 0.008 29.728 29.700 0.034 0.000 0.750 137 E HN 0.299 nan 8.360 nan 0.000 0.458 138 D N 0.569 120.952 120.400 -0.030 0.000 2.178 138 D HA -0.129 4.225 4.640 -0.477 0.000 0.201 138 D C 1.265 177.548 176.300 -0.028 0.000 0.980 138 D CA 0.912 54.896 54.000 -0.026 0.000 0.842 138 D CB 0.038 40.819 40.800 -0.031 0.000 0.948 138 D HN 0.088 nan 8.370 nan 0.000 0.472 139 K N -0.128 120.247 120.400 -0.042 0.000 2.458 139 K HA 0.185 4.218 4.320 -0.477 0.000 0.194 139 K C 1.034 177.621 176.600 -0.022 0.000 1.024 139 K CA 0.311 56.577 56.287 -0.035 0.000 1.108 139 K CB 0.467 32.937 32.500 -0.050 0.000 0.846 139 K HN 0.131 nan 8.250 nan 0.000 0.518 140 G N 2.213 111.004 108.800 -0.015 0.000 2.198 140 G HA2 -0.270 3.404 3.960 -0.477 0.000 0.260 140 G HA3 -0.270 3.404 3.960 -0.477 0.000 0.260 140 G C 0.074 174.977 174.900 0.005 0.000 1.025 140 G CA 0.001 45.099 45.100 -0.003 0.000 0.769 140 G HN 0.337 nan 8.290 nan 0.000 0.507 141 I N 0.628 121.201 120.570 0.005 0.000 2.395 141 I HA 0.225 4.109 4.170 -0.477 0.000 0.289 141 I C 0.440 176.591 176.117 0.056 0.000 1.023 141 I CA -0.746 60.568 61.300 0.023 0.000 1.350 141 I CB 1.049 39.053 38.000 0.005 0.000 1.409 141 I HN 0.071 nan 8.210 nan 0.000 0.507 142 D N 5.756 126.192 120.400 0.060 0.000 2.389 142 D HA 0.034 4.388 4.640 -0.477 0.000 0.247 142 D C 1.010 177.382 176.300 0.120 0.000 1.128 142 D CA 0.109 54.151 54.000 0.069 0.000 0.884 142 D CB 1.110 41.938 40.800 0.047 0.000 1.194 142 D HN 0.375 nan 8.370 nan 0.000 0.441 143 K N 2.323 122.798 120.400 0.125 0.000 2.218 143 K HA -0.206 3.828 4.320 -0.477 0.000 0.205 143 K C 1.635 178.336 176.600 0.168 0.000 1.046 143 K CA 1.003 57.401 56.287 0.185 0.000 0.933 143 K CB 0.093 32.614 32.500 0.034 0.000 0.728 143 K HN 0.383 nan 8.250 nan 0.000 0.454 144 K N 0.779 121.238 120.400 0.098 0.000 2.365 144 K HA -0.062 3.972 4.320 -0.477 0.000 0.199 144 K C 0.486 177.137 176.600 0.084 0.000 1.045 144 K CA 0.799 57.132 56.287 0.076 0.000 0.962 144 K CB 0.205 32.731 32.500 0.043 0.000 0.759 144 K HN 0.067 nan 8.250 nan 0.000 0.469 145 N N 0.996 119.757 118.700 0.102 0.000 2.376 145 N HA 0.069 4.523 4.740 -0.477 0.000 0.249 145 N C -1.271 174.315 175.510 0.128 0.000 1.140 145 N CA 0.072 53.177 53.050 0.092 0.000 0.870 145 N CB 1.137 39.667 38.487 0.071 0.000 1.124 145 N HN -0.109 nan 8.380 nan 0.000 0.505 146 V N 0.985 121.002 119.914 0.171 0.000 2.487 146 V HA 0.378 4.212 4.120 -0.477 0.000 0.298 146 V C 0.110 176.302 176.094 0.164 0.000 1.028 146 V CA -0.814 61.617 62.300 0.217 0.000 0.860 146 V CB 2.471 34.504 31.823 0.350 0.000 0.991 146 V HN -0.199 nan 8.190 nan 0.000 0.427 147 V N 4.122 124.122 119.914 0.144 0.000 2.472 147 V HA 0.416 4.250 4.120 -0.477 0.000 0.290 147 V C 0.177 176.292 176.094 0.035 0.000 1.037 147 V CA -0.714 61.591 62.300 0.009 0.000 0.908 147 V CB 1.891 33.618 31.823 -0.159 0.000 0.985 147 V HN 0.871 nan 8.190 nan 0.000 0.454 148 N N 3.037 121.700 118.700 -0.062 0.000 2.414 148 N HA 0.278 4.732 4.740 -0.477 0.000 0.256 148 N C -0.081 175.366 175.510 -0.106 0.000 1.029 148 N CA -0.155 52.894 53.050 -0.001 0.000 0.948 148 N CB 0.925 39.415 38.487 0.004 0.000 1.102 148 N HN 0.496 nan 8.380 nan 0.000 0.496 149 F N 2.320 122.232 119.950 -0.065 0.000 2.749 149 F HA 0.179 4.419 4.527 -0.478 0.000 0.300 149 F C 1.610 177.375 175.800 -0.058 0.000 1.103 149 F CA -0.210 57.755 58.000 -0.058 0.000 1.342 149 F CB 0.310 39.266 39.000 -0.073 0.000 1.098 149 F HN 0.407 nan 8.300 nan 0.000 0.586 150 L N -0.256 121.024 121.223 0.095 0.000 2.162 150 L HA 0.041 4.094 4.340 -0.477 0.000 0.205 150 L C 0.367 177.240 176.870 0.006 0.000 1.086 150 L CA 1.525 56.385 54.840 0.034 0.000 0.778 150 L CB -0.230 41.835 42.059 0.011 0.000 0.928 150 L HN -0.127 nan 8.230 nan 0.000 0.446 151 E N -0.437 119.759 120.200 -0.007 0.000 3.167 151 E HA 0.299 4.363 4.350 -0.477 0.000 0.212 151 E C -0.915 175.663 176.600 -0.037 0.000 1.143 151 E CA 0.031 56.415 56.400 -0.026 0.000 1.002 151 E CB 0.335 30.012 29.700 -0.039 0.000 1.315 151 E HN 0.103 nan 8.360 nan 0.000 0.422 152 N N 0.400 119.087 118.700 -0.022 0.000 2.238 152 N HA 0.124 4.578 4.740 -0.477 0.000 0.302 152 N C 0.716 176.239 175.510 0.023 0.000 1.072 152 N CA -0.458 52.562 53.050 -0.050 0.000 0.792 152 N CB 1.243 39.650 38.487 -0.133 0.000 1.425 152 N HN 0.242 nan 8.380 nan 0.000 0.478 153 E N 1.415 121.594 120.200 -0.035 0.000 2.072 153 E HA -0.171 3.893 4.350 -0.477 0.000 0.190 153 E C -0.022 176.471 176.600 -0.179 0.000 0.982 153 E CA 0.749 57.116 56.400 -0.055 0.000 0.803 153 E CB -0.100 29.558 29.700 -0.070 0.000 0.755 153 E HN 0.479 nan 8.360 nan 0.000 0.453 154 N N 1.070 119.668 118.700 -0.171 0.000 2.482 154 N HA 0.040 4.494 4.740 -0.477 0.000 0.242 154 N C -1.232 174.157 175.510 -0.202 0.000 1.100 154 N CA -0.332 52.580 53.050 -0.230 0.000 0.946 154 N CB 0.180 38.573 38.487 -0.157 0.000 1.227 154 N HN 0.283 nan 8.380 nan 0.000 0.508 155 H N 1.221 120.160 119.070 -0.218 0.000 2.928 155 H HA 0.610 4.879 4.556 -0.479 0.000 0.371 155 H C -2.859 172.217 175.328 -0.421 0.000 1.186 155 H CA -2.069 53.837 56.048 -0.238 0.000 1.134 155 H CB -0.297 29.354 29.762 -0.186 0.000 1.824 155 H HN 0.226 nan 8.280 nan 0.000 0.554 156 P HA 0.111 nan 4.420 nan 0.000 0.269 156 P C -0.695 176.370 177.300 -0.391 0.000 1.217 156 P CA -0.008 62.931 63.100 -0.268 0.000 0.783 156 P CB 0.393 32.024 31.700 -0.115 0.000 0.898 157 H N 1.067 120.027 119.070 -0.183 0.000 2.476 157 H HA 0.188 4.456 4.556 -0.479 0.000 0.328 157 H C -1.525 173.679 175.328 -0.207 0.000 1.073 157 H CA -1.609 54.221 56.048 -0.364 0.000 1.229 157 H CB 0.785 30.366 29.762 -0.301 0.000 1.432 157 H HN 0.331 nan 8.280 nan 0.000 0.477 158 P HA -0.074 nan 4.420 nan 0.000 0.226 158 P C -0.172 177.203 177.300 0.125 0.000 1.153 158 P CA 0.925 63.965 63.100 -0.098 0.000 0.777 158 P CB 0.744 32.163 31.700 -0.469 0.000 0.794 159 E N 0.000 120.373 120.200 0.289 0.000 2.725 159 E HA 0.000 4.064 4.350 -0.477 0.000 0.291 159 E CA 0.000 56.592 56.400 0.320 0.000 0.976 159 E CB 0.000 29.888 29.700 0.314 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440