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 3nxr_1_A DATA FIRST_RESID 1 DATA SEQUENCE VGSLNCIVAV SQNMGIGKNG DLPWPPLRNE FRYFQRMTTT SSVEGKQNLV DATA SEQUENCE IMGKKTWFSI PEKNRPLKGR INLVLSRELK EPPQGAHFLS RSLDDALKLT DATA SEQUENCE EQPELANKVD MVWIVGGSSV YKEAMNHPGH LKLFVTRIMQ DFESDTFFPE DATA SEQUENCE IDLEKYKLLP EYPGVLSDVQ EEKGIKYKFE VYEKND 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.077 176.094 -0.028 0.000 1.182 1 V CA 0.000 62.282 62.300 -0.030 0.000 1.235 1 V CB 0.000 31.799 31.823 -0.041 0.000 1.184 2 G N 1.662 110.440 108.800 -0.036 0.000 2.783 2 G HA2 0.545 4.482 3.960 -0.037 0.000 0.182 2 G HA3 0.545 4.482 3.960 -0.037 0.000 0.182 2 G C 0.467 175.320 174.900 -0.080 0.000 1.516 2 G CA 0.334 45.409 45.100 -0.042 0.000 1.079 2 G HN 1.279 nan 8.290 nan 0.000 0.573 3 S N -1.152 114.477 115.700 -0.117 0.000 2.593 3 S HA 0.422 4.870 4.470 -0.037 0.000 0.269 3 S C -0.360 174.095 174.600 -0.243 0.000 1.334 3 S CA -0.450 57.637 58.200 -0.188 0.000 1.015 3 S CB 1.312 64.380 63.200 -0.220 0.000 0.912 3 S HN 0.596 nan 8.310 nan 0.000 0.541 4 L N 2.145 123.229 121.223 -0.232 0.000 2.307 4 L HA 0.605 4.922 4.340 -0.037 0.000 0.284 4 L C -0.829 175.892 176.870 -0.248 0.000 1.023 4 L CA -0.178 54.536 54.840 -0.211 0.000 0.810 4 L CB 0.891 42.895 42.059 -0.091 0.000 1.231 4 L HN 0.837 nan 8.230 nan 0.000 0.423 5 N N 3.415 121.922 118.700 -0.320 0.000 2.277 5 N HA 0.476 5.194 4.740 -0.037 0.000 0.286 5 N C -1.645 173.869 175.510 0.007 0.000 1.140 5 N CA -0.449 52.422 53.050 -0.298 0.000 0.799 5 N CB 1.931 39.757 38.487 -1.102 0.000 1.596 5 N HN 0.474 nan 8.380 nan 0.000 0.473 6 C N 1.168 120.622 119.300 0.257 0.000 2.435 6 C HA 0.686 5.124 4.460 -0.037 0.000 0.333 6 C C 0.335 175.689 174.990 0.606 0.000 1.202 6 C CA -0.637 58.664 59.018 0.472 0.000 1.830 6 C CB 0.714 28.742 27.740 0.481 0.000 2.326 6 C HN 0.697 nan 8.230 nan 0.000 0.507 7 I N 2.102 123.078 120.570 0.677 0.000 2.647 7 I HA 0.856 5.004 4.170 -0.037 0.000 0.295 7 I C -1.182 175.206 176.117 0.450 0.000 1.078 7 I CA -0.248 61.406 61.300 0.590 0.000 1.048 7 I CB 1.571 39.899 38.000 0.546 0.000 1.239 7 I HN 0.509 nan 8.210 nan 0.000 0.421 8 V N 5.984 126.032 119.914 0.223 0.000 3.204 8 V HA 0.873 4.970 4.120 -0.037 0.000 0.298 8 V C -1.433 174.680 176.094 0.031 0.000 1.328 8 V CA -0.157 62.161 62.300 0.031 0.000 1.035 8 V CB 2.206 33.678 31.823 -0.586 0.000 1.095 8 V HN 0.924 nan 8.190 nan 0.000 0.442 9 A N 3.314 126.177 122.820 0.072 0.000 2.342 9 A HA 0.928 5.226 4.320 -0.037 0.000 0.323 9 A C -1.241 176.389 177.584 0.076 0.000 1.125 9 A CA -0.436 51.618 52.037 0.028 0.000 0.785 9 A CB 1.812 20.857 19.000 0.075 0.000 1.221 9 A HN 1.677 nan 8.150 nan 0.000 0.463 10 V N 2.653 122.503 119.914 -0.106 0.000 2.733 10 V HA 0.636 4.733 4.120 -0.037 0.000 0.306 10 V C 0.281 176.351 176.094 -0.040 0.000 1.084 10 V CA 0.124 62.432 62.300 0.013 0.000 0.905 10 V CB 2.189 33.951 31.823 -0.101 0.000 1.010 10 V HN 1.496 nan 8.190 nan 0.000 0.424 11 S N 4.304 120.109 115.700 0.175 0.000 2.641 11 S HA 0.172 4.620 4.470 -0.037 0.000 0.261 11 S C 1.052 175.740 174.600 0.146 0.000 1.257 11 S CA 0.595 58.905 58.200 0.183 0.000 0.983 11 S CB 0.899 64.390 63.200 0.486 0.000 0.990 11 S HN 0.971 nan 8.310 nan 0.000 0.572 12 Q N 0.951 120.829 119.800 0.129 0.000 2.226 12 Q HA -0.173 4.145 4.340 -0.037 0.000 0.204 12 Q C 0.870 176.946 176.000 0.127 0.000 0.975 12 Q CA 1.587 57.446 55.803 0.094 0.000 0.866 12 Q CB -0.404 28.366 28.738 0.053 0.000 0.915 12 Q HN 0.870 nan 8.270 nan 0.000 0.440 13 N N -0.321 118.490 118.700 0.184 0.000 2.295 13 N HA -0.008 4.710 4.740 -0.037 0.000 0.221 13 N C -0.093 175.635 175.510 0.364 0.000 1.129 13 N CA 0.183 53.371 53.050 0.230 0.000 0.836 13 N CB 0.442 39.078 38.487 0.248 0.000 1.040 13 N HN 0.207 nan 8.380 nan 0.000 0.494 14 M N -1.894 117.895 119.600 0.316 0.000 2.943 14 M HA -0.115 4.343 4.480 -0.037 0.000 0.198 14 M C 0.436 176.994 176.300 0.430 0.000 0.606 14 M CA 0.610 56.136 55.300 0.377 0.000 0.744 14 M CB -2.329 30.501 32.600 0.383 0.000 2.671 14 M HN 0.352 nan 8.290 nan 0.000 0.342 15 G N 1.218 110.193 108.800 0.293 0.000 2.432 15 G HA2 0.552 4.490 3.960 -0.037 0.000 0.257 15 G HA3 0.552 4.490 3.960 -0.037 0.000 0.257 15 G C 1.022 175.969 174.900 0.079 0.000 1.238 15 G CA -0.063 44.998 45.100 -0.066 0.000 0.838 15 G HN 0.712 nan 8.290 nan 0.000 0.547 16 I N -0.278 120.237 120.570 -0.092 0.000 4.403 16 I HA 0.541 4.688 4.170 -0.037 0.000 0.331 16 I C 0.640 176.619 176.117 -0.231 0.000 1.327 16 I CA -0.222 61.071 61.300 -0.012 0.000 1.175 16 I CB 0.910 39.004 38.000 0.156 0.000 1.165 16 I HN 0.567 nan 8.210 nan 0.000 0.413 17 G N 1.358 109.970 108.800 -0.313 0.000 2.673 17 G HA2 0.540 4.478 3.960 -0.037 0.000 0.292 17 G HA3 0.540 4.478 3.960 -0.037 0.000 0.292 17 G C -2.025 172.695 174.900 -0.300 0.000 1.450 17 G CA -0.661 44.248 45.100 -0.319 0.000 0.837 17 G HN 0.093 nan 8.290 nan 0.000 0.505 18 K N 0.788 121.033 120.400 -0.259 0.000 2.588 18 K HA 0.335 4.633 4.320 -0.037 0.000 0.250 18 K C -0.246 176.268 176.600 -0.144 0.000 0.972 18 K CA -0.666 55.514 56.287 -0.178 0.000 0.821 18 K CB 0.725 33.125 32.500 -0.168 0.000 1.249 18 K HN 0.483 nan 8.250 nan 0.000 0.442 19 N N 2.522 121.165 118.700 -0.096 0.000 2.735 19 N HA -0.202 4.516 4.740 -0.037 0.000 0.248 19 N C 0.478 175.935 175.510 -0.089 0.000 1.083 19 N CA 1.643 54.648 53.050 -0.075 0.000 0.703 19 N CB -1.424 37.023 38.487 -0.068 0.000 1.005 19 N HN 1.113 nan 8.380 nan 0.000 0.550 20 G N -1.650 107.093 108.800 -0.095 0.000 2.162 20 G HA2 -0.321 3.617 3.960 -0.037 0.000 0.260 20 G HA3 -0.321 3.617 3.960 -0.037 0.000 0.260 20 G C -0.235 174.583 174.900 -0.136 0.000 0.976 20 G CA 0.747 45.791 45.100 -0.092 0.000 0.655 20 G HN 0.703 nan 8.290 nan 0.000 0.533 21 D N -1.020 119.268 120.400 -0.187 0.000 2.614 21 D HA 0.642 5.259 4.640 -0.037 0.000 0.264 21 D C 0.802 176.879 176.300 -0.371 0.000 1.092 21 D CA -0.776 53.073 54.000 -0.252 0.000 1.071 21 D CB 0.935 41.597 40.800 -0.229 0.000 1.443 21 D HN 0.109 nan 8.370 nan 0.000 0.528 22 L N 1.327 122.248 121.223 -0.502 0.000 2.452 22 L HA 0.241 4.559 4.340 -0.037 0.000 0.267 22 L C -1.342 174.970 176.870 -0.931 0.000 1.188 22 L CA -1.343 52.975 54.840 -0.870 0.000 0.821 22 L CB 0.466 41.861 42.059 -1.108 0.000 1.102 22 L HN 0.339 nan 8.230 nan 0.000 0.470 23 P HA -0.074 nan 4.420 nan 0.000 0.223 23 P C -0.826 176.085 177.300 -0.648 0.000 1.151 23 P CA 0.763 63.461 63.100 -0.670 0.000 0.787 23 P CB 0.126 31.586 31.700 -0.400 0.000 0.788 24 W N -0.383 120.513 121.300 -0.674 0.000 2.576 24 W HA 0.648 5.285 4.660 -0.038 0.000 0.360 24 W C -2.546 173.734 176.519 -0.397 0.000 1.109 24 W CA -3.110 53.698 57.345 -0.895 0.000 1.237 24 W CB -1.220 27.497 29.460 -1.238 0.000 1.369 24 W HN -0.327 nan 8.180 nan 0.000 0.609 25 P HA 0.147 nan 4.420 nan 0.000 0.270 25 P C -2.317 175.013 177.300 0.049 0.000 1.223 25 P CA -1.029 62.066 63.100 -0.008 0.000 0.785 25 P CB -0.115 31.614 31.700 0.049 0.000 0.923 26 P HA 0.054 nan 4.420 nan 0.000 0.261 26 P C -0.566 176.772 177.300 0.063 0.000 1.183 26 P CA 0.813 63.916 63.100 0.005 0.000 0.761 26 P CB 0.065 31.738 31.700 -0.046 0.000 0.785 27 L N 4.827 126.103 121.223 0.088 0.000 2.335 27 L HA 0.362 4.680 4.340 -0.037 0.000 0.268 27 L C 1.506 178.450 176.870 0.122 0.000 1.037 27 L CA -0.536 54.345 54.840 0.069 0.000 0.895 27 L CB 0.960 42.974 42.059 -0.076 0.000 1.266 27 L HN 0.287 nan 8.230 nan 0.000 0.439 28 R N 0.764 121.345 120.500 0.135 0.000 2.091 28 R HA -0.136 4.182 4.340 -0.037 0.000 0.238 28 R C 1.726 178.166 176.300 0.234 0.000 1.136 28 R CA 1.529 57.735 56.100 0.177 0.000 0.959 28 R CB -0.064 30.316 30.300 0.133 0.000 0.856 28 R HN 0.551 nan 8.270 nan 0.000 0.437 29 N N 0.197 119.031 118.700 0.224 0.000 2.331 29 N HA -0.126 4.592 4.740 -0.037 0.000 0.180 29 N C 1.478 177.191 175.510 0.338 0.000 1.019 29 N CA 0.656 53.863 53.050 0.262 0.000 0.881 29 N CB -0.044 38.602 38.487 0.264 0.000 0.972 29 N HN 0.206 nan 8.380 nan 0.000 0.435 30 E N 0.456 120.828 120.200 0.288 0.000 2.072 30 E HA -0.114 4.214 4.350 -0.037 0.000 0.191 30 E C 1.665 178.478 176.600 0.356 0.000 0.985 30 E CA 0.548 57.092 56.400 0.240 0.000 0.801 30 E CB -0.253 29.298 29.700 -0.247 0.000 0.750 30 E HN 0.359 nan 8.360 nan 0.000 0.452 31 F N 1.405 121.448 119.950 0.156 0.000 2.171 31 F HA -0.145 4.359 4.527 -0.037 0.000 0.300 31 F C 2.467 178.389 175.800 0.204 0.000 1.090 31 F CA 1.246 59.349 58.000 0.171 0.000 1.293 31 F CB 0.088 39.141 39.000 0.088 0.000 1.013 31 F HN -0.073 nan 8.300 nan 0.000 0.486 32 R N -0.971 119.594 120.500 0.107 0.000 2.105 32 R HA -0.246 4.072 4.340 -0.037 0.000 0.239 32 R C 2.110 178.369 176.300 -0.067 0.000 1.135 32 R CA 1.907 57.986 56.100 -0.035 0.000 0.967 32 R CB -0.952 29.392 30.300 0.074 0.000 0.861 32 R HN 0.490 nan 8.270 nan 0.000 0.442 33 Y N 0.622 120.895 120.300 -0.045 0.000 2.145 33 Y HA -0.297 4.230 4.550 -0.038 0.000 0.286 33 Y C 2.112 177.889 175.900 -0.204 0.000 1.145 33 Y CA 1.730 59.756 58.100 -0.123 0.000 1.148 33 Y CB -0.432 37.988 38.460 -0.066 0.000 0.981 33 Y HN 0.021 nan 8.280 nan 0.000 0.507 34 F N 1.133 120.934 119.950 -0.248 0.000 2.095 34 F HA -0.269 4.235 4.527 -0.038 0.000 0.298 34 F C 2.265 177.705 175.800 -0.601 0.000 1.104 34 F CA 2.087 59.840 58.000 -0.412 0.000 1.232 34 F CB -0.607 38.287 39.000 -0.177 0.000 0.987 34 F HN 0.097 nan 8.300 nan 0.000 0.475 35 Q N 0.508 119.885 119.800 -0.706 0.000 2.084 35 Q HA -0.228 4.090 4.340 -0.037 0.000 0.202 35 Q C 2.456 178.058 176.000 -0.663 0.000 0.978 35 Q CA 1.865 57.218 55.803 -0.750 0.000 0.844 35 Q CB -0.668 27.724 28.738 -0.577 0.000 0.898 35 Q HN 0.530 nan 8.270 nan 0.000 0.426 36 R N -0.044 120.127 120.500 -0.547 0.000 2.073 36 R HA -0.106 4.212 4.340 -0.037 0.000 0.234 36 R C 2.215 178.154 176.300 -0.602 0.000 1.134 36 R CA 1.382 57.208 56.100 -0.456 0.000 0.952 36 R CB 0.003 30.106 30.300 -0.329 0.000 0.850 36 R HN 0.135 nan 8.270 nan 0.000 0.433 37 M N 0.490 119.562 119.600 -0.880 0.000 2.117 37 M HA -0.104 4.353 4.480 -0.037 0.000 0.262 37 M C 2.395 177.892 176.300 -1.339 0.000 1.065 37 M CA 2.271 56.935 55.300 -1.060 0.000 1.114 37 M CB -1.259 30.530 32.600 -1.351 0.000 1.361 37 M HN 0.341 nan 8.290 nan 0.000 0.408 38 T N -3.153 110.466 114.554 -1.558 0.000 2.985 38 T HA -0.021 4.307 4.350 -0.037 0.000 0.266 38 T C 1.725 175.929 174.700 -0.827 0.000 1.076 38 T CA 1.602 62.695 62.100 -1.678 0.000 1.135 38 T CB -0.585 67.364 68.868 -1.531 0.000 0.890 38 T HN 0.271 nan 8.240 nan 0.000 0.480 39 T N 1.751 115.938 114.554 -0.611 0.000 3.009 39 T HA 0.098 4.426 4.350 -0.037 0.000 0.258 39 T C 0.822 175.393 174.700 -0.215 0.000 1.063 39 T CA 0.589 62.491 62.100 -0.330 0.000 1.139 39 T CB -0.289 68.406 68.868 -0.289 0.000 0.890 39 T HN 0.402 nan 8.240 nan 0.000 0.471 40 T N 3.039 117.450 114.554 -0.238 0.000 2.769 40 T HA 0.298 4.626 4.350 -0.037 0.000 0.293 40 T C 0.004 174.677 174.700 -0.046 0.000 0.931 40 T CA -0.067 61.955 62.100 -0.131 0.000 1.139 40 T CB 0.611 69.394 68.868 -0.143 0.000 0.881 40 T HN 0.143 nan 8.240 nan 0.000 0.532 41 S N 2.042 117.729 115.700 -0.022 0.000 2.451 41 S HA 0.331 4.779 4.470 -0.037 0.000 0.301 41 S C 1.363 175.969 174.600 0.010 0.000 1.116 41 S CA -0.771 57.437 58.200 0.013 0.000 1.093 41 S CB 0.876 64.082 63.200 0.009 0.000 1.017 41 S HN 0.696 nan 8.310 nan 0.000 0.482 42 S N 3.125 118.840 115.700 0.025 0.000 2.561 42 S HA 0.156 4.604 4.470 -0.037 0.000 0.225 42 S C 0.294 174.901 174.600 0.012 0.000 0.977 42 S CA -0.110 58.102 58.200 0.020 0.000 0.926 42 S CB -0.272 62.949 63.200 0.034 0.000 0.769 42 S HN 0.509 nan 8.310 nan 0.000 0.533 43 V N 1.809 121.728 119.914 0.009 0.000 2.531 43 V HA 0.355 4.453 4.120 -0.037 0.000 0.301 43 V C -0.277 175.817 176.094 0.001 0.000 1.034 43 V CA -0.980 61.323 62.300 0.005 0.000 0.865 43 V CB 1.813 33.640 31.823 0.005 0.000 0.995 43 V HN 0.289 nan 8.190 nan 0.000 0.424 44 E N 2.501 122.701 120.200 -0.001 0.000 2.392 44 E HA 0.389 4.717 4.350 -0.037 0.000 0.264 44 E C 1.211 177.809 176.600 -0.003 0.000 1.024 44 E CA 0.868 57.266 56.400 -0.003 0.000 0.903 44 E CB 0.776 30.474 29.700 -0.003 0.000 0.963 44 E HN 1.128 nan 8.360 nan 0.000 0.432 45 G N 2.725 111.523 108.800 -0.004 0.000 2.155 45 G HA2 -0.314 3.623 3.960 -0.037 0.000 0.257 45 G HA3 -0.314 3.623 3.960 -0.037 0.000 0.257 45 G C -0.023 174.874 174.900 -0.004 0.000 0.983 45 G CA 0.445 45.543 45.100 -0.004 0.000 0.676 45 G HN 0.406 nan 8.290 nan 0.000 0.528 46 K N -0.418 119.980 120.400 -0.003 0.000 2.340 46 K HA 0.631 4.929 4.320 -0.037 0.000 0.244 46 K C -0.086 176.515 176.600 0.001 0.000 0.973 46 K CA -0.746 55.540 56.287 -0.001 0.000 0.828 46 K CB 1.729 34.229 32.500 -0.000 0.000 1.226 46 K HN 0.225 nan 8.250 nan 0.000 0.437 47 Q N 0.930 120.733 119.800 0.005 0.000 2.351 47 Q HA 0.322 4.640 4.340 -0.037 0.000 0.273 47 Q C -0.794 175.224 176.000 0.030 0.000 1.077 47 Q CA -1.114 54.696 55.803 0.011 0.000 0.843 47 Q CB 1.758 30.503 28.738 0.011 0.000 1.367 47 Q HN 0.438 nan 8.270 nan 0.000 0.449 48 N N 1.039 119.767 118.700 0.048 0.000 2.467 48 N HA 0.269 4.986 4.740 -0.037 0.000 0.262 48 N C -0.886 174.687 175.510 0.105 0.000 1.234 48 N CA -0.292 52.819 53.050 0.103 0.000 0.952 48 N CB 0.562 39.162 38.487 0.188 0.000 1.158 48 N HN 0.358 nan 8.380 nan 0.000 0.463 49 L N 1.254 122.551 121.223 0.124 0.000 2.317 49 L HA 0.504 4.821 4.340 -0.037 0.000 0.281 49 L C -0.692 176.283 176.870 0.175 0.000 1.024 49 L CA -0.835 54.077 54.840 0.118 0.000 0.810 49 L CB 1.352 43.440 42.059 0.049 0.000 1.240 49 L HN 0.348 nan 8.230 nan 0.000 0.427 50 V N 3.352 123.373 119.914 0.179 0.000 2.435 50 V HA 0.627 4.725 4.120 -0.037 0.000 0.290 50 V C -0.150 176.047 176.094 0.172 0.000 1.030 50 V CA -0.605 61.818 62.300 0.205 0.000 0.881 50 V CB 1.296 33.240 31.823 0.203 0.000 0.983 50 V HN 0.695 nan 8.190 nan 0.000 0.445 51 I N 6.571 127.234 120.570 0.154 0.000 2.404 51 I HA 0.684 4.832 4.170 -0.037 0.000 0.293 51 I C -0.001 176.174 176.117 0.096 0.000 0.992 51 I CA -0.483 60.877 61.300 0.100 0.000 1.149 51 I CB 1.780 39.816 38.000 0.060 0.000 1.315 51 I HN 0.891 nan 8.210 nan 0.000 0.446 52 M N 4.204 123.850 119.600 0.078 0.000 2.569 52 M HA 0.732 5.190 4.480 -0.037 0.000 0.279 52 M C -0.582 175.743 176.300 0.042 0.000 1.253 52 M CA -0.670 54.666 55.300 0.060 0.000 0.867 52 M CB 1.955 34.632 32.600 0.129 0.000 1.727 52 M HN 0.473 nan 8.290 nan 0.000 0.467 53 G N 0.874 109.689 108.800 0.024 0.000 2.616 53 G HA2 0.263 4.201 3.960 -0.037 0.000 0.268 53 G HA3 0.263 4.201 3.960 -0.037 0.000 0.268 53 G C 0.131 175.091 174.900 0.100 0.000 1.213 53 G CA -0.469 44.655 45.100 0.041 0.000 0.926 53 G HN 1.026 nan 8.290 nan 0.000 0.523 54 K N -0.264 120.205 120.400 0.117 0.000 2.057 54 K HA -0.088 4.210 4.320 -0.037 0.000 0.207 54 K C 2.274 179.082 176.600 0.348 0.000 1.049 54 K CA 1.413 57.833 56.287 0.222 0.000 0.931 54 K CB -0.150 32.478 32.500 0.213 0.000 0.714 54 K HN 0.451 nan 8.250 nan 0.000 0.440 55 K N -0.394 120.139 120.400 0.222 0.000 2.148 55 K HA -0.055 4.243 4.320 -0.037 0.000 0.204 55 K C 2.049 178.745 176.600 0.160 0.000 1.050 55 K CA 1.593 58.002 56.287 0.203 0.000 0.942 55 K CB -0.019 32.543 32.500 0.105 0.000 0.724 55 K HN 0.157 nan 8.250 nan 0.000 0.446 56 T N 0.962 115.585 114.554 0.115 0.000 2.746 56 T HA -0.189 4.138 4.350 -0.037 0.000 0.267 56 T C 1.209 175.947 174.700 0.064 0.000 1.039 56 T CA 0.986 63.124 62.100 0.064 0.000 1.142 56 T CB -0.255 68.636 68.868 0.040 0.000 0.866 56 T HN 0.467 nan 8.240 nan 0.000 0.444 57 W N 1.265 122.513 121.300 -0.086 0.000 2.318 57 W HA -0.188 4.449 4.660 -0.038 0.000 0.313 57 W C 1.378 177.729 176.519 -0.280 0.000 1.221 57 W CA 1.033 58.242 57.345 -0.226 0.000 1.266 57 W CB -0.662 28.570 29.460 -0.380 0.000 1.150 57 W HN 0.294 nan 8.180 nan 0.000 0.496 58 F N 1.604 121.576 119.950 0.037 0.000 2.604 58 F HA -0.163 4.342 4.527 -0.037 0.000 0.298 58 F C 2.843 178.552 175.800 -0.152 0.000 1.131 58 F CA 1.491 59.438 58.000 -0.087 0.000 1.457 58 F CB -0.477 38.562 39.000 0.066 0.000 1.095 58 F HN -0.119 nan 8.300 nan 0.000 0.574 59 S N 0.099 115.791 115.700 -0.013 0.000 2.489 59 S HA 0.010 4.458 4.470 -0.037 0.000 0.228 59 S C 0.660 175.151 174.600 -0.182 0.000 0.995 59 S CA 0.038 58.186 58.200 -0.088 0.000 0.934 59 S CB -0.827 62.324 63.200 -0.082 0.000 0.771 59 S HN 0.211 nan 8.310 nan 0.000 0.522 60 I N 3.113 123.517 120.570 -0.277 0.000 2.496 60 I HA 0.294 4.442 4.170 -0.037 0.000 0.285 60 I C -2.393 173.541 176.117 -0.305 0.000 1.080 60 I CA -2.544 58.564 61.300 -0.320 0.000 1.404 60 I CB 0.477 38.228 38.000 -0.415 0.000 1.403 60 I HN 0.007 nan 8.210 nan 0.000 0.539 61 P HA 0.001 nan 4.420 nan 0.000 0.266 61 P C 0.402 177.579 177.300 -0.206 0.000 1.195 61 P CA 0.024 63.012 63.100 -0.187 0.000 0.768 61 P CB 0.476 32.079 31.700 -0.163 0.000 0.838 62 E N 2.535 122.638 120.200 -0.162 0.000 2.164 62 E HA -0.338 3.990 4.350 -0.037 0.000 0.206 62 E C 1.672 178.203 176.600 -0.116 0.000 1.032 62 E CA 1.764 58.080 56.400 -0.139 0.000 0.832 62 E CB -0.232 29.427 29.700 -0.067 0.000 0.742 62 E HN 0.530 nan 8.360 nan 0.000 0.460 63 K N 0.705 121.049 120.400 -0.092 0.000 2.160 63 K HA -0.166 4.132 4.320 -0.037 0.000 0.206 63 K C 1.097 177.661 176.600 -0.060 0.000 1.047 63 K CA 1.587 57.836 56.287 -0.064 0.000 0.930 63 K CB 0.123 32.590 32.500 -0.056 0.000 0.720 63 K HN 0.042 nan 8.250 nan 0.000 0.450 64 N N 0.155 118.797 118.700 -0.096 0.000 2.200 64 N HA 0.048 4.766 4.740 -0.037 0.000 0.224 64 N C -0.699 174.745 175.510 -0.109 0.000 1.179 64 N CA -0.005 53.009 53.050 -0.060 0.000 0.877 64 N CB 0.884 39.342 38.487 -0.047 0.000 1.072 64 N HN 0.077 nan 8.380 nan 0.000 0.519 65 R N 2.023 122.407 120.500 -0.193 0.000 2.409 65 R HA 0.341 4.659 4.340 -0.037 0.000 0.313 65 R C -2.415 173.810 176.300 -0.125 0.000 0.953 65 R CA -1.353 54.537 56.100 -0.350 0.000 0.849 65 R CB 1.774 31.688 30.300 -0.644 0.000 1.171 65 R HN -0.042 nan 8.270 nan 0.000 0.458 66 P HA 0.060 nan 4.420 nan 0.000 0.274 66 P C -0.443 176.884 177.300 0.045 0.000 1.246 66 P CA -0.355 62.795 63.100 0.083 0.000 0.795 66 P CB 0.808 32.574 31.700 0.111 0.000 1.006 67 L N 1.269 122.546 121.223 0.090 0.000 2.615 67 L HA 0.048 4.366 4.340 -0.037 0.000 0.271 67 L C 1.321 178.246 176.870 0.093 0.000 1.183 67 L CA 0.299 55.199 54.840 0.101 0.000 0.933 67 L CB -0.553 41.590 42.059 0.141 0.000 1.199 67 L HN 0.279 nan 8.230 nan 0.000 0.487 68 K N 2.428 122.864 120.400 0.061 0.000 2.295 68 K HA 0.208 4.506 4.320 -0.037 0.000 0.270 68 K C 1.112 177.728 176.600 0.027 0.000 1.011 68 K CA 0.576 56.897 56.287 0.056 0.000 0.953 68 K CB 0.753 33.273 32.500 0.034 0.000 0.956 68 K HN 0.857 nan 8.250 nan 0.000 0.477 69 G N 2.080 110.904 108.800 0.039 0.000 2.162 69 G HA2 -0.307 3.631 3.960 -0.037 0.000 0.260 69 G HA3 -0.307 3.631 3.960 -0.037 0.000 0.260 69 G C -0.092 174.813 174.900 0.008 0.000 0.976 69 G CA 0.275 45.379 45.100 0.007 0.000 0.655 69 G HN 0.571 nan 8.290 nan 0.000 0.533 70 R N -0.839 119.692 120.500 0.051 0.000 2.750 70 R HA 0.677 4.995 4.340 -0.037 0.000 0.281 70 R C 0.204 176.610 176.300 0.177 0.000 0.972 70 R CA -1.022 55.124 56.100 0.078 0.000 0.912 70 R CB 1.498 31.827 30.300 0.047 0.000 1.187 70 R HN 0.191 nan 8.270 nan 0.000 0.464 71 I N 2.058 122.733 120.570 0.175 0.000 2.471 71 I HA 0.075 4.222 4.170 -0.037 0.000 0.286 71 I C 0.021 176.376 176.117 0.396 0.000 1.079 71 I CA 0.187 61.667 61.300 0.301 0.000 1.398 71 I CB 0.463 38.586 38.000 0.205 0.000 1.403 71 I HN 0.367 nan 8.210 nan 0.000 0.530 72 N N 7.813 126.862 118.700 0.582 0.000 2.425 72 N HA 0.428 5.146 4.740 -0.037 0.000 0.268 72 N C -1.092 174.522 175.510 0.174 0.000 0.991 72 N CA -0.535 52.671 53.050 0.260 0.000 0.931 72 N CB 2.350 40.921 38.487 0.141 0.000 1.130 72 N HN 0.430 nan 8.380 nan 0.000 0.493 73 L N 3.336 124.645 121.223 0.144 0.000 2.333 73 L HA 0.513 4.831 4.340 -0.037 0.000 0.280 73 L C -1.078 175.790 176.870 -0.004 0.000 1.004 73 L CA -0.705 54.196 54.840 0.102 0.000 0.820 73 L CB 1.411 43.543 42.059 0.121 0.000 1.247 73 L HN 0.138 nan 8.230 nan 0.000 0.416 74 V N 5.709 125.559 119.914 -0.107 0.000 2.547 74 V HA 0.413 4.511 4.120 -0.037 0.000 0.299 74 V C 0.041 176.096 176.094 -0.065 0.000 1.040 74 V CA -0.600 61.620 62.300 -0.133 0.000 0.913 74 V CB 1.806 33.411 31.823 -0.363 0.000 0.992 74 V HN 0.604 nan 8.190 nan 0.000 0.449 75 L N 3.789 124.996 121.223 -0.026 0.000 2.272 75 L HA 0.733 5.051 4.340 -0.037 0.000 0.289 75 L C 0.021 176.892 176.870 0.001 0.000 1.032 75 L CA 0.200 55.035 54.840 -0.008 0.000 0.810 75 L CB 1.501 43.559 42.059 -0.001 0.000 1.205 75 L HN 0.761 nan 8.230 nan 0.000 0.422 76 S N 2.191 117.892 115.700 0.001 0.000 2.552 76 S HA 0.444 4.892 4.470 -0.037 0.000 0.272 76 S C 0.079 174.685 174.600 0.010 0.000 1.150 76 S CA -0.723 57.486 58.200 0.015 0.000 0.849 76 S CB 1.721 64.934 63.200 0.022 0.000 1.113 76 S HN 0.713 nan 8.310 nan 0.000 0.458 77 R N 1.347 121.855 120.500 0.013 0.000 2.237 77 R HA 0.235 4.552 4.340 -0.037 0.000 0.195 77 R C 1.388 177.694 176.300 0.010 0.000 0.956 77 R CA 0.305 56.411 56.100 0.010 0.000 1.029 77 R CB 0.125 30.431 30.300 0.010 0.000 0.972 77 R HN 0.657 nan 8.270 nan 0.000 0.493 78 E N 1.127 121.335 120.200 0.014 0.000 2.072 78 E HA -0.008 4.320 4.350 -0.037 0.000 0.190 78 E C 0.360 176.967 176.600 0.011 0.000 0.982 78 E CA 0.456 56.863 56.400 0.012 0.000 0.803 78 E CB 0.100 29.808 29.700 0.013 0.000 0.755 78 E HN 0.171 nan 8.360 nan 0.000 0.453 79 L N 1.581 122.814 121.223 0.017 0.000 2.456 79 L HA 0.005 4.323 4.340 -0.037 0.000 0.272 79 L C 1.148 178.019 176.870 0.001 0.000 1.189 79 L CA -0.137 54.711 54.840 0.014 0.000 0.846 79 L CB 0.380 42.448 42.059 0.015 0.000 1.111 79 L HN -0.107 nan 8.230 nan 0.000 0.475 80 K N 0.944 121.343 120.400 -0.001 0.000 2.352 80 K HA 0.088 4.385 4.320 -0.037 0.000 0.194 80 K C -0.122 176.470 176.600 -0.013 0.000 1.038 80 K CA 0.407 56.691 56.287 -0.005 0.000 1.023 80 K CB 0.378 32.876 32.500 -0.003 0.000 0.840 80 K HN 0.737 nan 8.250 nan 0.000 0.519 81 E N -1.684 118.502 120.200 -0.024 0.000 2.445 81 E HA 0.402 4.730 4.350 -0.037 0.000 0.279 81 E C -2.887 173.665 176.600 -0.078 0.000 1.018 81 E CA -2.430 53.944 56.400 -0.044 0.000 0.816 81 E CB 1.137 30.812 29.700 -0.040 0.000 1.356 81 E HN -0.317 nan 8.360 nan 0.000 0.462 82 P HA 0.151 nan 4.420 nan 0.000 0.266 82 P C -2.390 174.780 177.300 -0.216 0.000 1.195 82 P CA -0.644 62.325 63.100 -0.219 0.000 0.768 82 P CB -0.297 31.247 31.700 -0.259 0.000 0.838 83 P HA -0.026 nan 4.420 nan 0.000 0.269 83 P C -0.267 176.960 177.300 -0.122 0.000 1.217 83 P CA -0.104 62.880 63.100 -0.194 0.000 0.783 83 P CB 0.198 31.649 31.700 -0.415 0.000 0.898 84 Q N 0.919 120.759 119.800 0.067 0.000 2.320 84 Q HA 0.088 4.406 4.340 -0.037 0.000 0.311 84 Q C 1.065 177.164 176.000 0.164 0.000 1.083 84 Q CA 1.322 57.183 55.803 0.096 0.000 1.001 84 Q CB -0.867 27.951 28.738 0.133 0.000 1.074 84 Q HN 0.835 nan 8.270 nan 0.000 0.379 85 G N 2.096 110.946 108.800 0.083 0.000 2.241 85 G HA2 -0.301 3.637 3.960 -0.037 0.000 0.244 85 G HA3 -0.301 3.637 3.960 -0.037 0.000 0.244 85 G C 0.127 175.014 174.900 -0.022 0.000 0.998 85 G CA 0.043 45.221 45.100 0.130 0.000 0.621 85 G HN 1.029 nan 8.290 nan 0.000 0.519 86 A N -0.372 122.239 122.820 -0.347 0.000 2.271 86 A HA 0.749 5.046 4.320 -0.037 0.000 0.288 86 A C 1.019 178.282 177.584 -0.535 0.000 1.094 86 A CA 0.447 52.028 52.037 -0.760 0.000 0.828 86 A CB 0.397 18.635 19.000 -1.270 0.000 1.091 86 A HN 0.356 nan 8.150 nan 0.000 0.493 87 H N -0.347 118.571 119.070 -0.253 0.000 2.476 87 H HA 0.285 4.819 4.556 -0.038 0.000 0.292 87 H C -0.598 174.308 175.328 -0.703 0.000 1.019 87 H CA 0.736 56.546 56.048 -0.397 0.000 1.330 87 H CB 0.140 29.776 29.762 -0.210 0.000 1.451 87 H HN 0.539 nan 8.280 nan 0.000 0.535 88 F N 0.053 119.986 119.950 -0.029 0.000 2.603 88 F HA 0.439 4.945 4.527 -0.035 0.000 0.317 88 F C -0.700 175.027 175.800 -0.121 0.000 1.066 88 F CA -1.189 56.780 58.000 -0.051 0.000 0.941 88 F CB 2.411 41.403 39.000 -0.013 0.000 1.291 88 F HN -0.201 nan 8.300 nan 0.000 0.472 89 L N 1.254 122.538 121.223 0.102 0.000 2.410 89 L HA 0.802 5.119 4.340 -0.037 0.000 0.270 89 L C -1.113 175.785 176.870 0.047 0.000 0.983 89 L CA 0.032 54.880 54.840 0.013 0.000 0.822 89 L CB 1.924 43.961 42.059 -0.037 0.000 1.285 89 L HN 0.516 nan 8.230 nan 0.000 0.409 90 S N 3.551 119.263 115.700 0.019 0.000 2.570 90 S HA 0.560 5.008 4.470 -0.037 0.000 0.286 90 S C 0.480 175.081 174.600 0.001 0.000 1.099 90 S CA -0.786 57.421 58.200 0.012 0.000 0.913 90 S CB 2.243 65.443 63.200 0.000 0.000 1.085 90 S HN 0.685 nan 8.310 nan 0.000 0.480 91 R N 0.778 121.279 120.500 0.001 0.000 2.300 91 R HA 0.202 4.519 4.340 -0.037 0.000 0.199 91 R C 0.259 176.558 176.300 -0.001 0.000 0.920 91 R CA 0.277 56.377 56.100 0.001 0.000 1.046 91 R CB 0.225 30.527 30.300 0.003 0.000 0.984 91 R HN 0.710 nan 8.270 nan 0.000 0.493 92 S N -1.706 113.990 115.700 -0.007 0.000 2.587 92 S HA 0.122 4.570 4.470 -0.037 0.000 0.269 92 S C 0.127 174.713 174.600 -0.023 0.000 1.154 92 S CA -0.939 57.254 58.200 -0.011 0.000 0.824 92 S CB 1.095 64.289 63.200 -0.010 0.000 1.118 92 S HN -0.022 nan 8.310 nan 0.000 0.462 93 L N 1.241 122.445 121.223 -0.031 0.000 2.046 93 L HA 0.078 4.396 4.340 -0.037 0.000 0.208 93 L C 1.745 178.568 176.870 -0.079 0.000 1.077 93 L CA 2.222 57.032 54.840 -0.051 0.000 0.747 93 L CB -1.058 40.967 42.059 -0.056 0.000 0.896 93 L HN 0.842 nan 8.230 nan 0.000 0.432 94 D N -0.258 120.093 120.400 -0.083 0.000 2.144 94 D HA -0.178 4.440 4.640 -0.037 0.000 0.199 94 D C 1.773 178.037 176.300 -0.061 0.000 0.984 94 D CA 1.366 55.311 54.000 -0.092 0.000 0.834 94 D CB -0.160 40.603 40.800 -0.061 0.000 0.955 94 D HN 0.411 nan 8.370 nan 0.000 0.465 95 D N 0.304 120.679 120.400 -0.042 0.000 2.117 95 D HA -0.071 4.547 4.640 -0.037 0.000 0.197 95 D C 2.037 178.309 176.300 -0.046 0.000 0.987 95 D CA 1.280 55.260 54.000 -0.034 0.000 0.829 95 D CB -0.351 40.437 40.800 -0.019 0.000 0.961 95 D HN 0.128 nan 8.370 nan 0.000 0.460 96 A N 0.619 123.409 122.820 -0.049 0.000 1.908 96 A HA -0.147 4.151 4.320 -0.037 0.000 0.218 96 A C 2.365 179.899 177.584 -0.083 0.000 1.181 96 A CA 1.073 53.073 52.037 -0.063 0.000 0.627 96 A CB -0.825 18.147 19.000 -0.046 0.000 0.818 96 A HN 0.231 nan 8.150 nan 0.000 0.445 97 L N -0.969 120.207 121.223 -0.079 0.000 2.093 97 L HA -0.162 4.156 4.340 -0.037 0.000 0.208 97 L C 2.611 179.437 176.870 -0.073 0.000 1.085 97 L CA 1.221 56.012 54.840 -0.081 0.000 0.755 97 L CB -0.477 41.527 42.059 -0.093 0.000 0.904 97 L HN 0.250 nan 8.230 nan 0.000 0.435 98 K N 0.391 120.753 120.400 -0.063 0.000 2.063 98 K HA -0.172 4.126 4.320 -0.037 0.000 0.208 98 K C 2.080 178.642 176.600 -0.063 0.000 1.048 98 K CA 1.232 57.489 56.287 -0.050 0.000 0.928 98 K CB -0.485 31.993 32.500 -0.037 0.000 0.713 98 K HN 0.267 nan 8.250 nan 0.000 0.442 99 L N 1.142 122.315 121.223 -0.083 0.000 2.187 99 L HA -0.181 4.136 4.340 -0.037 0.000 0.213 99 L C 1.946 178.719 176.870 -0.161 0.000 1.100 99 L CA 1.491 56.259 54.840 -0.120 0.000 0.765 99 L CB -0.510 41.460 42.059 -0.147 0.000 0.904 99 L HN 0.191 nan 8.230 nan 0.000 0.437 100 T N -0.488 113.978 114.554 -0.147 0.000 2.962 100 T HA -0.093 4.235 4.350 -0.037 0.000 0.270 100 T C 1.462 176.102 174.700 -0.101 0.000 1.088 100 T CA 0.886 62.899 62.100 -0.145 0.000 1.127 100 T CB 0.040 68.838 68.868 -0.116 0.000 0.883 100 T HN 0.374 nan 8.240 nan 0.000 0.493 101 E N 0.706 120.860 120.200 -0.077 0.000 2.474 101 E HA 0.110 4.437 4.350 -0.037 0.000 0.194 101 E C 0.657 177.230 176.600 -0.046 0.000 1.041 101 E CA 0.109 56.478 56.400 -0.051 0.000 0.874 101 E CB 0.065 29.744 29.700 -0.036 0.000 0.914 101 E HN 0.478 nan 8.360 nan 0.000 0.498 102 Q N 0.803 120.569 119.800 -0.057 0.000 2.474 102 Q HA 0.048 4.366 4.340 -0.037 0.000 0.256 102 Q C -1.486 174.493 176.000 -0.034 0.000 1.048 102 Q CA -1.679 54.099 55.803 -0.041 0.000 0.922 102 Q CB -0.300 28.413 28.738 -0.042 0.000 1.288 102 Q HN -0.118 nan 8.270 nan 0.000 0.484 103 P HA -0.249 nan 4.420 nan 0.000 0.217 103 P C 0.631 177.928 177.300 -0.005 0.000 1.158 103 P CA 1.855 64.950 63.100 -0.008 0.000 0.887 103 P CB 0.208 31.909 31.700 0.001 0.000 0.792 104 E N -0.805 119.398 120.200 0.004 0.000 2.086 104 E HA -0.188 4.140 4.350 -0.037 0.000 0.200 104 E C 1.855 178.452 176.600 -0.004 0.000 1.012 104 E CA 1.171 57.588 56.400 0.027 0.000 0.812 104 E CB -0.740 29.006 29.700 0.076 0.000 0.743 104 E HN 0.298 nan 8.360 nan 0.000 0.453 105 L N -0.506 120.678 121.223 -0.064 0.000 2.642 105 L HA 0.263 4.580 4.340 -0.037 0.000 0.233 105 L C 2.335 179.163 176.870 -0.069 0.000 1.077 105 L CA 0.257 55.038 54.840 -0.099 0.000 0.879 105 L CB 0.048 41.972 42.059 -0.225 0.000 1.151 105 L HN 0.101 nan 8.230 nan 0.000 0.495 106 A N 1.636 124.423 122.820 -0.055 0.000 1.958 106 A HA -0.254 4.044 4.320 -0.037 0.000 0.221 106 A C 1.488 179.054 177.584 -0.029 0.000 1.178 106 A CA 2.525 54.537 52.037 -0.041 0.000 0.642 106 A CB -0.701 18.280 19.000 -0.031 0.000 0.816 106 A HN 0.666 nan 8.150 nan 0.000 0.453 107 N N -1.955 116.732 118.700 -0.022 0.000 2.187 107 N HA 0.199 4.917 4.740 -0.037 0.000 0.212 107 N C 1.008 176.511 175.510 -0.013 0.000 1.152 107 N CA 0.153 53.194 53.050 -0.015 0.000 0.872 107 N CB 0.530 39.012 38.487 -0.009 0.000 1.025 107 N HN 0.424 nan 8.380 nan 0.000 0.514 108 K N 0.045 120.435 120.400 -0.017 0.000 2.335 108 K HA 0.215 4.512 4.320 -0.037 0.000 0.195 108 K C -0.230 176.363 176.600 -0.012 0.000 1.058 108 K CA 0.274 56.554 56.287 -0.011 0.000 0.988 108 K CB 0.863 33.358 32.500 -0.007 0.000 0.880 108 K HN -0.044 nan 8.250 nan 0.000 0.513 109 V N 2.354 122.254 119.914 -0.023 0.000 2.383 109 V HA 0.016 4.114 4.120 -0.037 0.000 0.275 109 V C 0.344 176.430 176.094 -0.014 0.000 1.036 109 V CA -0.224 62.064 62.300 -0.020 0.000 0.889 109 V CB 1.303 33.099 31.823 -0.044 0.000 0.985 109 V HN 0.147 nan 8.190 nan 0.000 0.459 110 D N 4.162 124.563 120.400 0.001 0.000 2.237 110 D HA 0.164 4.782 4.640 -0.037 0.000 0.267 110 D C 0.763 177.055 176.300 -0.013 0.000 1.226 110 D CA 0.638 54.639 54.000 0.001 0.000 0.947 110 D CB 0.174 40.983 40.800 0.016 0.000 0.941 110 D HN 0.435 nan 8.370 nan 0.000 0.333 111 M N 0.481 120.086 119.600 0.008 0.000 2.250 111 M HA 0.310 4.768 4.480 -0.037 0.000 0.344 111 M C -0.610 175.645 176.300 -0.075 0.000 1.150 111 M CA -0.647 54.603 55.300 -0.082 0.000 1.147 111 M CB 2.232 34.787 32.600 -0.075 0.000 1.498 111 M HN -0.131 nan 8.290 nan 0.000 0.461 112 V N 1.769 121.559 119.914 -0.207 0.000 2.435 112 V HA 0.314 4.412 4.120 -0.037 0.000 0.290 112 V C -1.329 174.610 176.094 -0.258 0.000 1.030 112 V CA -0.448 61.782 62.300 -0.117 0.000 0.881 112 V CB 1.033 32.803 31.823 -0.088 0.000 0.983 112 V HN 0.770 nan 8.190 nan 0.000 0.445 113 W N 4.840 126.137 121.300 -0.005 0.000 2.475 113 W HA 0.636 5.278 4.660 -0.031 0.000 0.320 113 W C -0.293 176.273 176.519 0.078 0.000 1.022 113 W CA -0.438 56.919 57.345 0.019 0.000 1.240 113 W CB 1.395 30.826 29.460 -0.049 0.000 1.328 113 W HN 0.375 nan 8.180 nan 0.000 0.439 114 I N 4.739 125.496 120.570 0.312 0.000 2.396 114 I HA 0.055 4.203 4.170 -0.037 0.000 0.289 114 I C 1.066 177.408 176.117 0.375 0.000 1.056 114 I CA -0.254 61.202 61.300 0.259 0.000 1.365 114 I CB 0.697 38.825 38.000 0.214 0.000 1.407 114 I HN 0.402 nan 8.210 nan 0.000 0.509 115 V N 2.942 123.006 119.914 0.251 0.000 3.176 115 V HA 0.712 4.810 4.120 -0.037 0.000 0.332 115 V C 0.503 176.614 176.094 0.029 0.000 1.414 115 V CA 0.238 62.728 62.300 0.317 0.000 1.133 115 V CB -0.530 31.544 31.823 0.417 0.000 1.088 115 V HN 1.043 nan 8.190 nan 0.000 0.473 116 G N -0.846 107.685 108.800 -0.449 0.000 2.479 116 G HA2 0.387 4.325 3.960 -0.037 0.000 0.686 116 G HA3 0.387 4.325 3.960 -0.037 0.000 0.686 116 G C -0.034 174.662 174.900 -0.340 0.000 1.295 116 G CA -0.163 44.447 45.100 -0.817 0.000 0.922 116 G HN 1.129 nan 8.290 nan 0.000 0.582 117 G N -1.350 107.322 108.800 -0.213 0.000 2.773 117 G HA2 0.599 4.537 3.960 -0.037 0.000 0.186 117 G HA3 0.599 4.537 3.960 -0.037 0.000 0.186 117 G C 1.575 176.432 174.900 -0.072 0.000 1.411 117 G CA 1.182 46.206 45.100 -0.127 0.000 1.054 117 G HN 1.805 nan 8.290 nan 0.000 0.579 118 S N -0.511 115.274 115.700 0.142 0.000 2.365 118 S HA -0.205 4.243 4.470 -0.037 0.000 0.225 118 S C 2.616 177.291 174.600 0.125 0.000 1.039 118 S CA 2.659 60.995 58.200 0.228 0.000 1.033 118 S CB -0.666 62.650 63.200 0.193 0.000 0.887 118 S HN 0.738 nan 8.310 nan 0.000 0.447 119 S N 0.464 116.201 115.700 0.062 0.000 2.406 119 S HA 0.002 4.450 4.470 -0.037 0.000 0.228 119 S C 1.813 176.430 174.600 0.029 0.000 1.020 119 S CA 1.074 59.300 58.200 0.043 0.000 0.965 119 S CB -0.633 62.587 63.200 0.033 0.000 0.798 119 S HN 0.381 nan 8.310 nan 0.000 0.488 120 V N 0.721 120.627 119.914 -0.013 0.000 2.379 120 V HA -0.109 3.988 4.120 -0.037 0.000 0.245 120 V C 2.199 178.310 176.094 0.029 0.000 1.044 120 V CA 1.487 63.768 62.300 -0.032 0.000 1.036 120 V CB -1.228 30.526 31.823 -0.116 0.000 0.664 120 V HN 0.491 nan 8.190 nan 0.000 0.453 121 Y N 0.716 121.050 120.300 0.056 0.000 2.128 121 Y HA -0.306 4.220 4.550 -0.039 0.000 0.284 121 Y C 2.717 178.576 175.900 -0.068 0.000 1.154 121 Y CA 2.038 60.149 58.100 0.018 0.000 1.149 121 Y CB -0.206 38.245 38.460 -0.014 0.000 0.976 121 Y HN 0.140 nan 8.280 nan 0.000 0.505 122 K N 0.694 121.142 120.400 0.080 0.000 2.057 122 K HA -0.266 4.032 4.320 -0.037 0.000 0.207 122 K C 2.060 178.691 176.600 0.052 0.000 1.049 122 K CA 1.840 58.131 56.287 0.008 0.000 0.931 122 K CB -0.156 32.347 32.500 0.005 0.000 0.714 122 K HN 0.348 nan 8.250 nan 0.000 0.440 123 E N -0.223 120.015 120.200 0.064 0.000 2.072 123 E HA -0.179 4.148 4.350 -0.037 0.000 0.191 123 E C 1.795 178.461 176.600 0.110 0.000 0.985 123 E CA 0.972 57.418 56.400 0.076 0.000 0.801 123 E CB -0.118 29.611 29.700 0.049 0.000 0.750 123 E HN 0.419 nan 8.360 nan 0.000 0.452 124 A N 0.927 123.812 122.820 0.109 0.000 1.883 124 A HA -0.213 4.085 4.320 -0.037 0.000 0.217 124 A C 2.180 179.881 177.584 0.195 0.000 1.186 124 A CA 1.881 54.001 52.037 0.139 0.000 0.624 124 A CB -0.580 18.512 19.000 0.153 0.000 0.822 124 A HN 0.319 nan 8.150 nan 0.000 0.444 125 M N -0.402 119.305 119.600 0.178 0.000 2.374 125 M HA -0.070 4.388 4.480 -0.037 0.000 0.264 125 M C 0.761 177.208 176.300 0.244 0.000 1.067 125 M CA 0.856 56.295 55.300 0.232 0.000 1.103 125 M CB -0.145 32.501 32.600 0.077 0.000 1.402 125 M HN 0.313 nan 8.290 nan 0.000 0.444 126 N N -1.190 117.610 118.700 0.167 0.000 2.203 126 N HA 0.023 4.741 4.740 -0.037 0.000 0.207 126 N C -0.267 175.312 175.510 0.115 0.000 1.130 126 N CA 0.186 53.309 53.050 0.122 0.000 0.861 126 N CB 0.115 38.653 38.487 0.085 0.000 1.005 126 N HN 0.326 nan 8.380 nan 0.000 0.507 127 H N 2.343 121.452 119.070 0.064 0.000 2.620 127 H HA 0.204 4.751 4.556 -0.014 0.000 0.313 127 H C -2.243 173.108 175.328 0.038 0.000 1.075 127 H CA -1.508 54.567 56.048 0.045 0.000 1.397 127 H CB 1.221 31.011 29.762 0.046 0.000 1.446 127 H HN -0.061 nan 8.280 nan 0.000 0.493 128 P HA 0.136 nan 4.420 nan 0.000 0.266 128 P C 0.276 177.529 177.300 -0.078 0.000 1.193 128 P CA 0.514 63.487 63.100 -0.212 0.000 0.770 128 P CB 0.774 32.321 31.700 -0.255 0.000 0.836 129 G N 0.558 109.358 108.800 -0.001 0.000 2.315 129 G HA2 0.008 3.946 3.960 -0.037 0.000 0.296 129 G HA3 0.008 3.946 3.960 -0.037 0.000 0.296 129 G C -1.661 173.310 174.900 0.118 0.000 1.289 129 G CA -0.738 44.400 45.100 0.064 0.000 0.996 129 G HN 0.731 nan 8.290 nan 0.000 0.487 130 H N -0.122 118.963 119.070 0.025 0.000 2.668 130 H HA 0.796 5.330 4.556 -0.037 0.000 0.303 130 H C -0.607 174.750 175.328 0.048 0.000 1.074 130 H CA -0.347 55.715 56.048 0.024 0.000 1.406 130 H CB 1.046 30.820 29.762 0.020 0.000 1.442 130 H HN 0.900 nan 8.280 nan 0.000 0.482 131 L N 4.512 125.845 121.223 0.183 0.000 2.472 131 L HA 0.462 4.780 4.340 -0.037 0.000 0.260 131 L C -1.597 175.369 176.870 0.161 0.000 0.963 131 L CA -0.544 54.358 54.840 0.104 0.000 0.829 131 L CB 1.808 43.994 42.059 0.212 0.000 1.348 131 L HN 0.599 nan 8.230 nan 0.000 0.408 132 K N 5.035 125.485 120.400 0.084 0.000 2.324 132 K HA 0.667 4.965 4.320 -0.037 0.000 0.253 132 K C -1.565 175.126 176.600 0.150 0.000 0.932 132 K CA -0.705 55.632 56.287 0.084 0.000 0.799 132 K CB 2.124 34.621 32.500 -0.005 0.000 1.154 132 K HN 0.548 nan 8.250 nan 0.000 0.425 133 L N 3.407 124.694 121.223 0.107 0.000 2.296 133 L HA 0.472 4.790 4.340 -0.037 0.000 0.286 133 L C -0.799 176.124 176.870 0.089 0.000 1.023 133 L CA -0.790 54.148 54.840 0.164 0.000 0.812 133 L CB 0.498 42.565 42.059 0.014 0.000 1.223 133 L HN 0.438 nan 8.230 nan 0.000 0.421 134 F N 3.145 123.227 119.950 0.220 0.000 2.308 134 F HA 0.410 4.915 4.527 -0.037 0.000 0.370 134 F C 0.049 175.988 175.800 0.233 0.000 1.100 134 F CA -0.603 57.556 58.000 0.265 0.000 1.108 134 F CB 1.461 40.687 39.000 0.377 0.000 1.293 134 F HN 0.052 nan 8.300 nan 0.000 0.478 135 V N 2.602 122.688 119.914 0.287 0.000 2.448 135 V HA 0.399 4.497 4.120 -0.037 0.000 0.295 135 V C -0.021 176.182 176.094 0.181 0.000 1.025 135 V CA -0.677 61.697 62.300 0.124 0.000 0.859 135 V CB 1.883 33.746 31.823 0.067 0.000 0.988 135 V HN 0.624 nan 8.190 nan 0.000 0.431 136 T N 5.763 120.390 114.554 0.122 0.000 2.733 136 T HA 0.379 4.707 4.350 -0.037 0.000 0.294 136 T C 0.104 174.750 174.700 -0.090 0.000 0.956 136 T CA -0.606 61.528 62.100 0.058 0.000 0.987 136 T CB 0.377 69.268 68.868 0.039 0.000 0.920 136 T HN 0.382 nan 8.240 nan 0.000 0.470 137 R N 3.492 123.946 120.500 -0.078 0.000 2.220 137 R HA 0.278 4.596 4.340 -0.037 0.000 0.340 137 R C -0.206 176.016 176.300 -0.129 0.000 1.076 137 R CA -0.640 55.407 56.100 -0.088 0.000 0.920 137 R CB 0.241 30.521 30.300 -0.032 0.000 1.062 137 R HN 0.508 nan 8.270 nan 0.000 0.469 138 I N 4.722 125.152 120.570 -0.233 0.000 2.379 138 I HA 0.104 4.252 4.170 -0.037 0.000 0.290 138 I C 1.287 177.359 176.117 -0.075 0.000 1.063 138 I CA -0.052 61.088 61.300 -0.266 0.000 1.351 138 I CB 0.567 38.156 38.000 -0.685 0.000 1.410 138 I HN 0.430 nan 8.210 nan 0.000 0.505 139 M N 6.753 126.340 119.600 -0.022 0.000 3.310 139 M HA 0.203 4.660 4.480 -0.037 0.000 0.233 139 M C -0.171 176.126 176.300 -0.004 0.000 1.267 139 M CA 0.190 55.483 55.300 -0.011 0.000 1.301 139 M CB -0.232 32.350 32.600 -0.029 0.000 1.186 139 M HN 0.572 nan 8.290 nan 0.000 0.515 140 Q N -0.907 118.902 119.800 0.015 0.000 2.534 140 Q HA 0.333 4.651 4.340 -0.037 0.000 0.290 140 Q C -1.477 174.478 176.000 -0.075 0.000 0.991 140 Q CA -1.111 54.643 55.803 -0.082 0.000 0.783 140 Q CB 2.138 30.741 28.738 -0.226 0.000 1.470 140 Q HN 0.078 nan 8.270 nan 0.000 0.406 141 D N 0.647 120.949 120.400 -0.165 0.000 2.256 141 D HA 0.468 5.086 4.640 -0.037 0.000 0.250 141 D C -1.208 174.927 176.300 -0.275 0.000 1.093 141 D CA 0.454 54.409 54.000 -0.076 0.000 0.882 141 D CB 0.557 41.331 40.800 -0.044 0.000 1.185 141 D HN 0.186 nan 8.370 nan 0.000 0.437 142 F N 0.433 120.471 119.950 0.146 0.000 2.569 142 F HA 0.150 4.654 4.527 -0.038 0.000 0.312 142 F C 0.652 176.516 175.800 0.106 0.000 1.109 142 F CA -1.007 57.079 58.000 0.143 0.000 0.919 142 F CB 1.585 40.726 39.000 0.236 0.000 1.211 142 F HN 0.144 nan 8.300 nan 0.000 0.446 143 E N 2.159 122.510 120.200 0.251 0.000 2.465 143 E HA 0.272 4.599 4.350 -0.037 0.000 0.260 143 E C -0.920 175.737 176.600 0.094 0.000 0.980 143 E CA 0.463 56.958 56.400 0.159 0.000 0.927 143 E CB 0.601 30.369 29.700 0.114 0.000 0.934 143 E HN 0.618 nan 8.360 nan 0.000 0.459 144 S N 2.609 118.344 115.700 0.057 0.000 2.595 144 S HA 0.185 4.633 4.470 -0.037 0.000 0.281 144 S C -0.652 173.873 174.600 -0.125 0.000 1.117 144 S CA -0.725 57.371 58.200 -0.174 0.000 0.873 144 S CB 1.436 64.348 63.200 -0.481 0.000 1.108 144 S HN 0.728 nan 8.310 nan 0.000 0.477 145 D N -0.471 119.804 120.400 -0.207 0.000 2.527 145 D HA 0.137 4.755 4.640 -0.037 0.000 0.224 145 D C 0.072 176.341 176.300 -0.051 0.000 1.217 145 D CA -0.005 53.983 54.000 -0.019 0.000 0.819 145 D CB 0.416 41.225 40.800 0.014 0.000 1.061 145 D HN 0.415 nan 8.370 nan 0.000 0.515 146 T N -0.824 113.506 114.554 -0.374 0.000 3.071 146 T HA 0.592 4.920 4.350 -0.037 0.000 0.311 146 T C -1.848 172.606 174.700 -0.410 0.000 1.042 146 T CA -0.604 61.389 62.100 -0.178 0.000 1.028 146 T CB 0.517 69.355 68.868 -0.050 0.000 1.068 146 T HN -0.088 nan 8.240 nan 0.000 0.451 147 F N 3.080 123.109 119.950 0.131 0.000 2.561 147 F HA 0.688 5.192 4.527 -0.038 0.000 0.321 147 F C -0.217 175.717 175.800 0.223 0.000 1.065 147 F CA -1.399 56.701 58.000 0.167 0.000 0.934 147 F CB 1.436 40.508 39.000 0.120 0.000 1.215 147 F HN 0.579 nan 8.300 nan 0.000 0.471 148 F N 4.271 124.357 119.950 0.226 0.000 2.443 148 F HA 0.460 4.965 4.527 -0.036 0.000 0.353 148 F C -2.038 173.826 175.800 0.107 0.000 1.101 148 F CA -2.622 55.444 58.000 0.109 0.000 1.226 148 F CB 0.380 39.377 39.000 -0.004 0.000 1.140 148 F HN 0.202 nan 8.300 nan 0.000 0.557 149 P HA -0.001 nan 4.420 nan 0.000 0.271 149 P C -1.025 176.114 177.300 -0.269 0.000 1.233 149 P CA -0.348 62.559 63.100 -0.321 0.000 0.789 149 P CB 0.336 31.821 31.700 -0.357 0.000 0.951 150 E N 0.791 120.921 120.200 -0.117 0.000 2.465 150 E HA 0.041 4.368 4.350 -0.037 0.000 0.260 150 E C -0.523 176.023 176.600 -0.090 0.000 0.980 150 E CA -0.055 56.312 56.400 -0.055 0.000 0.927 150 E CB -0.033 29.655 29.700 -0.021 0.000 0.934 150 E HN 0.278 nan 8.360 nan 0.000 0.459 151 I N 4.394 124.923 120.570 -0.069 0.000 2.304 151 I HA 0.033 4.180 4.170 -0.037 0.000 0.291 151 I C 0.054 176.180 176.117 0.016 0.000 1.018 151 I CA -0.480 60.747 61.300 -0.122 0.000 1.260 151 I CB 0.930 38.752 38.000 -0.295 0.000 1.390 151 I HN 0.481 nan 8.210 nan 0.000 0.475 152 D N 7.431 127.917 120.400 0.142 0.000 2.359 152 D HA 0.098 4.716 4.640 -0.037 0.000 0.250 152 D C 0.816 177.239 176.300 0.205 0.000 1.264 152 D CA 0.083 54.177 54.000 0.156 0.000 0.911 152 D CB 0.793 41.678 40.800 0.143 0.000 1.056 152 D HN 0.458 nan 8.370 nan 0.000 0.499 153 L N 2.798 124.107 121.223 0.144 0.000 2.622 153 L HA 0.007 4.325 4.340 -0.037 0.000 0.233 153 L C 1.726 178.668 176.870 0.120 0.000 1.156 153 L CA 0.322 55.263 54.840 0.168 0.000 0.866 153 L CB -0.077 42.067 42.059 0.141 0.000 0.980 153 L HN 0.340 nan 8.230 nan 0.000 0.448 154 E N 1.075 121.323 120.200 0.080 0.000 2.502 154 E HA -0.126 4.201 4.350 -0.037 0.000 0.194 154 E C 1.806 178.412 176.600 0.010 0.000 1.062 154 E CA 0.532 56.958 56.400 0.043 0.000 0.867 154 E CB 0.265 29.982 29.700 0.028 0.000 0.888 154 E HN 0.514 nan 8.360 nan 0.000 0.510 155 K N -1.767 118.629 120.400 -0.005 0.000 2.462 155 K HA 0.045 4.343 4.320 -0.037 0.000 0.201 155 K C -0.250 176.237 176.600 -0.187 0.000 1.268 155 K CA -0.165 56.045 56.287 -0.129 0.000 0.933 155 K CB 0.042 32.406 32.500 -0.226 0.000 1.162 155 K HN -0.031 nan 8.250 nan 0.000 0.527 156 Y N 3.448 123.797 120.300 0.081 0.000 2.477 156 Y HA 0.237 4.775 4.550 -0.019 0.000 0.349 156 Y C -0.247 175.785 175.900 0.220 0.000 0.977 156 Y CA -0.823 57.364 58.100 0.146 0.000 1.214 156 Y CB 0.986 39.508 38.460 0.104 0.000 1.124 156 Y HN -0.186 nan 8.280 nan 0.000 0.521 157 K N 4.252 124.820 120.400 0.279 0.000 2.258 157 K HA 0.192 4.489 4.320 -0.037 0.000 0.284 157 K C -0.639 176.038 176.600 0.129 0.000 1.051 157 K CA -0.918 55.475 56.287 0.178 0.000 0.923 157 K CB 1.811 34.363 32.500 0.087 0.000 1.046 157 K HN 0.527 nan 8.250 nan 0.000 0.474 158 L N 4.783 126.009 121.223 0.006 0.000 2.433 158 L HA 0.098 4.416 4.340 -0.037 0.000 0.275 158 L C -0.440 176.307 176.870 -0.205 0.000 1.128 158 L CA 0.232 54.846 54.840 -0.378 0.000 0.875 158 L CB -0.062 41.796 42.059 -0.335 0.000 1.171 158 L HN 0.445 nan 8.230 nan 0.000 0.463 159 L N 7.925 129.019 121.223 -0.215 0.000 2.397 159 L HA 0.315 4.633 4.340 -0.037 0.000 0.271 159 L C -0.984 175.853 176.870 -0.055 0.000 1.148 159 L CA -1.385 53.408 54.840 -0.079 0.000 0.825 159 L CB 0.423 42.468 42.059 -0.024 0.000 1.117 159 L HN 0.581 nan 8.230 nan 0.000 0.456 160 P HA -0.011 nan 4.420 nan 0.000 0.241 160 P C -0.441 176.873 177.300 0.023 0.000 1.191 160 P CA 0.668 63.767 63.100 -0.001 0.000 0.771 160 P CB 0.370 32.074 31.700 0.006 0.000 0.929 161 E N -1.856 118.378 120.200 0.057 0.000 2.396 161 E HA 0.434 4.761 4.350 -0.037 0.000 0.280 161 E C -1.881 174.824 176.600 0.176 0.000 1.065 161 E CA -0.962 55.488 56.400 0.084 0.000 0.831 161 E CB 1.113 30.840 29.700 0.045 0.000 1.272 161 E HN -0.147 nan 8.360 nan 0.000 0.443 162 Y N 0.663 120.985 120.300 0.037 0.000 2.442 162 Y HA 0.336 4.864 4.550 -0.037 0.000 0.330 162 Y C -2.795 173.157 175.900 0.086 0.000 1.100 162 Y CA -1.725 56.414 58.100 0.064 0.000 1.034 162 Y CB 2.200 40.704 38.460 0.074 0.000 1.285 162 Y HN 0.426 nan 8.280 nan 0.000 0.440 163 P HA 0.247 nan 4.420 nan 0.000 0.264 163 P C 0.551 177.858 177.300 0.011 0.000 1.193 163 P CA 1.828 64.842 63.100 -0.143 0.000 0.763 163 P CB 0.626 32.191 31.700 -0.226 0.000 0.810 164 G N 1.211 110.044 108.800 0.055 0.000 2.176 164 G HA2 -0.184 3.753 3.960 -0.037 0.000 0.253 164 G HA3 -0.184 3.753 3.960 -0.037 0.000 0.253 164 G C -0.109 174.882 174.900 0.152 0.000 0.979 164 G CA -0.104 45.049 45.100 0.088 0.000 0.641 164 G HN 0.556 nan 8.290 nan 0.000 0.530 165 V N 2.223 122.259 119.914 0.203 0.000 2.409 165 V HA 0.552 4.650 4.120 -0.037 0.000 0.291 165 V C 0.849 177.031 176.094 0.148 0.000 1.020 165 V CA -0.894 61.520 62.300 0.190 0.000 0.848 165 V CB 1.632 33.653 31.823 0.330 0.000 0.990 165 V HN 0.339 nan 8.190 nan 0.000 0.430 166 L N 3.378 124.679 121.223 0.132 0.000 2.456 166 L HA 0.211 4.528 4.340 -0.037 0.000 0.272 166 L C 1.288 178.287 176.870 0.216 0.000 1.189 166 L CA 0.244 55.192 54.840 0.181 0.000 0.846 166 L CB 0.848 43.044 42.059 0.228 0.000 1.111 166 L HN 0.693 nan 8.230 nan 0.000 0.475 167 S N -0.644 115.127 115.700 0.120 0.000 2.517 167 S HA -0.006 4.442 4.470 -0.037 0.000 0.214 167 S C 0.298 174.914 174.600 0.027 0.000 0.991 167 S CA -0.306 57.943 58.200 0.081 0.000 0.906 167 S CB -0.156 63.076 63.200 0.052 0.000 0.789 167 S HN 0.823 nan 8.310 nan 0.000 0.513 168 D N 1.002 121.408 120.400 0.009 0.000 2.451 168 D HA 0.245 4.863 4.640 -0.037 0.000 0.259 168 D C 0.024 176.249 176.300 -0.124 0.000 1.201 168 D CA -0.569 53.403 54.000 -0.047 0.000 1.028 168 D CB 0.370 41.146 40.800 -0.040 0.000 1.095 168 D HN -0.129 nan 8.370 nan 0.000 0.539 169 V N 0.938 120.762 119.914 -0.151 0.000 2.614 169 V HA 0.098 4.196 4.120 -0.037 0.000 0.291 169 V C 0.446 176.344 176.094 -0.327 0.000 1.049 169 V CA -0.312 61.842 62.300 -0.243 0.000 1.038 169 V CB 0.852 32.567 31.823 -0.179 0.000 0.980 169 V HN 0.412 nan 8.190 nan 0.000 0.481 170 Q N 3.372 122.819 119.800 -0.588 0.000 2.248 170 Q HA 0.651 4.969 4.340 -0.037 0.000 0.263 170 Q C -0.549 175.022 176.000 -0.715 0.000 1.007 170 Q CA -0.542 54.811 55.803 -0.749 0.000 0.877 170 Q CB 2.605 30.458 28.738 -1.476 0.000 1.315 170 Q HN 0.836 nan 8.270 nan 0.000 0.454 171 E N 0.766 120.711 120.200 -0.425 0.000 2.311 171 E HA 0.336 4.664 4.350 -0.037 0.000 0.281 171 E C -1.507 175.080 176.600 -0.022 0.000 0.905 171 E CA -0.075 56.213 56.400 -0.186 0.000 0.778 171 E CB 1.445 31.075 29.700 -0.117 0.000 1.240 171 E HN 0.499 nan 8.360 nan 0.000 0.410 172 E N 3.212 123.481 120.200 0.114 0.000 2.314 172 E HA 0.295 4.623 4.350 -0.037 0.000 0.272 172 E C -0.914 175.753 176.600 0.112 0.000 0.884 172 E CA -0.948 55.532 56.400 0.134 0.000 0.753 172 E CB 1.874 31.697 29.700 0.205 0.000 1.213 172 E HN 0.456 nan 8.360 nan 0.000 0.432 173 K N 0.860 121.310 120.400 0.084 0.000 3.016 173 K HA -0.288 4.010 4.320 -0.037 0.000 0.262 173 K C 0.612 177.263 176.600 0.084 0.000 1.043 173 K CA 0.706 57.041 56.287 0.081 0.000 0.761 173 K CB -1.613 30.941 32.500 0.089 0.000 1.230 173 K HN 1.125 nan 8.250 nan 0.000 0.485 174 G N -0.017 108.822 108.800 0.065 0.000 2.162 174 G HA2 -0.308 3.630 3.960 -0.037 0.000 0.260 174 G HA3 -0.308 3.630 3.960 -0.037 0.000 0.260 174 G C 0.152 175.092 174.900 0.067 0.000 0.976 174 G CA 0.535 45.667 45.100 0.053 0.000 0.655 174 G HN 0.424 nan 8.290 nan 0.000 0.533 175 I N 1.110 121.738 120.570 0.097 0.000 2.354 175 I HA 0.313 4.460 4.170 -0.037 0.000 0.286 175 I C 0.503 176.682 176.117 0.102 0.000 1.007 175 I CA -0.695 60.680 61.300 0.125 0.000 1.167 175 I CB 1.308 39.417 38.000 0.183 0.000 1.320 175 I HN -0.058 nan 8.210 nan 0.000 0.458 176 K N 6.535 126.954 120.400 0.032 0.000 2.270 176 K HA 0.465 4.763 4.320 -0.037 0.000 0.276 176 K C -1.128 175.465 176.600 -0.013 0.000 1.023 176 K CA -0.236 56.014 56.287 -0.061 0.000 0.955 176 K CB 0.967 33.416 32.500 -0.084 0.000 0.975 176 K HN 0.518 nan 8.250 nan 0.000 0.471 177 Y N -1.200 118.963 120.300 -0.228 0.000 2.656 177 Y HA 0.490 5.018 4.550 -0.038 0.000 0.334 177 Y C -1.392 174.261 175.900 -0.412 0.000 1.179 177 Y CA -1.486 56.421 58.100 -0.321 0.000 1.050 177 Y CB 1.231 39.448 38.460 -0.405 0.000 1.308 177 Y HN 0.534 nan 8.280 nan 0.000 0.456 178 K N 0.953 121.195 120.400 -0.264 0.000 2.512 178 K HA 0.695 4.993 4.320 -0.037 0.000 0.263 178 K C -2.126 174.264 176.600 -0.349 0.000 0.966 178 K CA -0.801 55.244 56.287 -0.404 0.000 0.851 178 K CB 2.449 34.826 32.500 -0.206 0.000 1.395 178 K HN 0.603 nan 8.250 nan 0.000 0.440 179 F N 0.821 120.739 119.950 -0.054 0.000 2.422 179 F HA 0.427 4.932 4.527 -0.038 0.000 0.333 179 F C 0.108 175.890 175.800 -0.030 0.000 1.095 179 F CA -0.546 57.413 58.000 -0.069 0.000 1.038 179 F CB 1.907 40.801 39.000 -0.176 0.000 1.156 179 F HN 0.443 nan 8.300 nan 0.000 0.483 180 E N 1.210 121.532 120.200 0.204 0.000 2.367 180 E HA 0.650 4.978 4.350 -0.037 0.000 0.273 180 E C -1.613 174.949 176.600 -0.064 0.000 0.903 180 E CA -0.996 55.409 56.400 0.008 0.000 0.764 180 E CB 3.281 32.981 29.700 -0.001 0.000 1.252 180 E HN 0.257 nan 8.360 nan 0.000 0.446 181 V N 2.381 122.107 119.914 -0.314 0.000 2.531 181 V HA 0.385 4.483 4.120 -0.037 0.000 0.301 181 V C -1.377 174.406 176.094 -0.519 0.000 1.034 181 V CA -0.835 61.145 62.300 -0.533 0.000 0.865 181 V CB 0.846 32.197 31.823 -0.788 0.000 0.995 181 V HN 0.572 nan 8.190 nan 0.000 0.424 182 Y N 2.044 122.200 120.300 -0.240 0.000 2.446 182 Y HA 0.688 5.214 4.550 -0.039 0.000 0.338 182 Y C 0.234 176.142 175.900 0.014 0.000 1.055 182 Y CA -0.705 57.369 58.100 -0.044 0.000 1.101 182 Y CB 1.895 40.371 38.460 0.026 0.000 1.221 182 Y HN 0.671 nan 8.280 nan 0.000 0.460 183 E N 2.830 123.187 120.200 0.262 0.000 2.275 183 E HA 0.409 4.736 4.350 -0.037 0.000 0.270 183 E C -1.604 175.119 176.600 0.205 0.000 0.882 183 E CA -0.987 55.550 56.400 0.229 0.000 0.758 183 E CB 1.369 31.156 29.700 0.146 0.000 1.195 183 E HN 0.677 nan 8.360 nan 0.000 0.419 184 K N 2.739 123.216 120.400 0.129 0.000 2.295 184 K HA 0.509 4.807 4.320 -0.037 0.000 0.239 184 K C -0.917 175.691 176.600 0.014 0.000 0.991 184 K CA -0.898 55.318 56.287 -0.118 0.000 0.845 184 K CB 1.816 33.953 32.500 -0.604 0.000 1.197 184 K HN 0.390 nan 8.250 nan 0.000 0.441 185 N N 1.466 120.125 118.700 -0.068 0.000 2.699 185 N HA 0.097 4.814 4.740 -0.037 0.000 0.271 185 N C -2.149 173.314 175.510 -0.078 0.000 1.216 185 N CA -0.386 52.627 53.050 -0.063 0.000 0.844 185 N CB 1.061 39.439 38.487 -0.181 0.000 1.462 185 N HN 0.870 nan 8.380 nan 0.000 0.555 186 D N 0.000 120.361 120.400 -0.064 0.000 6.856 186 D HA 0.000 4.618 4.640 -0.037 0.000 0.175 186 D CA 0.000 53.958 54.000 -0.071 0.000 0.868 186 D CB 0.000 40.745 40.800 -0.092 0.000 0.688 186 D HN 0.000 nan 8.370 nan 0.000 0.683