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 3m6s_1_D DATA FIRST_RESID 2 DATA SEQUENCE LFGAIAGFIE GGWTGMVDGW YGYHHQNEQG SGYAADLKST QNAIDEITNK DATA SEQUENCE VNSVIEKMNT QFTAVGKEFN HLEKRIENLN KKIDDGFLDI WTYNAELLVL DATA SEQUENCE LENERTLDYH DSNVKNLYEK VRSQLKNNAK EIGNGCFEFY HKcDNTcMES DATA SEQUENCE VKNGTYDYPK YSEEAKLNRE E 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.733 176.870 -0.229 0.000 1.165 2 L CA 0.000 54.801 54.840 -0.065 0.000 0.813 2 L CB 0.000 42.039 42.059 -0.034 0.000 0.961 3 F N 2.220 122.150 119.950 -0.033 0.000 2.678 3 F HA 0.450 4.977 4.527 -0.001 0.000 0.305 3 F C 1.725 177.528 175.800 0.004 0.000 1.090 3 F CA 0.513 58.503 58.000 -0.017 0.000 1.272 3 F CB 1.047 40.027 39.000 -0.034 0.000 1.060 3 F HN 0.738 nan 8.300 nan 0.000 0.576 4 G N 0.494 109.350 108.800 0.094 0.000 2.162 4 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.260 4 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.260 4 G C 1.044 175.888 174.900 -0.093 0.000 0.976 4 G CA 0.474 45.610 45.100 0.060 0.000 0.655 4 G HN 0.533 nan 8.290 nan 0.000 0.533 5 A N -0.242 122.412 122.820 -0.275 0.000 1.896 5 A HA 0.658 4.977 4.320 -0.001 0.000 0.213 5 A C 1.225 178.450 177.584 -0.597 0.000 1.306 5 A CA 0.798 52.346 52.037 -0.816 0.000 0.626 5 A CB -0.015 18.609 19.000 -0.628 0.000 0.994 5 A HN 0.726 nan 8.150 nan 0.000 0.475 6 I N 0.559 120.919 120.570 -0.350 0.000 2.668 6 I HA 0.201 4.370 4.170 -0.001 0.000 0.285 6 I C 1.264 177.256 176.117 -0.209 0.000 1.168 6 I CA 0.658 61.799 61.300 -0.265 0.000 1.424 6 I CB 0.633 38.524 38.000 -0.182 0.000 1.377 6 I HN 0.614 nan 8.210 nan 0.000 0.560 7 A N 4.516 127.215 122.820 -0.201 0.000 2.748 7 A HA -0.181 4.138 4.320 -0.001 0.000 0.297 7 A C 0.919 178.420 177.584 -0.138 0.000 1.508 7 A CA 1.143 53.092 52.037 -0.147 0.000 0.799 7 A CB -2.004 16.933 19.000 -0.104 0.000 1.011 7 A HN 1.062 nan 8.150 nan 0.000 0.500 8 G N -1.170 107.510 108.800 -0.200 0.000 2.890 8 G HA2 0.486 4.445 3.960 -0.001 0.000 0.199 8 G HA3 0.486 4.445 3.960 -0.001 0.000 0.199 8 G C 0.641 175.465 174.900 -0.126 0.000 1.729 8 G CA 0.360 45.369 45.100 -0.151 0.000 0.767 8 G HN 1.093 nan 8.290 nan 0.000 0.804 9 F N 0.482 120.351 119.950 -0.135 0.000 2.615 9 F HA 0.508 5.034 4.527 -0.001 0.000 0.297 9 F C 0.727 176.418 175.800 -0.182 0.000 1.124 9 F CA -0.424 57.480 58.000 -0.161 0.000 1.451 9 F CB -0.043 38.837 39.000 -0.200 0.000 1.103 9 F HN -0.116 nan 8.300 nan 0.000 0.569 10 I N 3.199 123.449 120.570 -0.533 0.000 2.361 10 I HA 0.133 4.302 4.170 -0.001 0.000 0.282 10 I C 0.851 176.800 176.117 -0.279 0.000 1.075 10 I CA -0.247 60.833 61.300 -0.367 0.000 1.205 10 I CB 0.812 38.510 38.000 -0.504 0.000 1.406 10 I HN 0.272 nan 8.210 nan 0.000 0.481 11 E N 3.665 123.771 120.200 -0.157 0.000 2.268 11 E HA 0.046 4.396 4.350 -0.001 0.000 0.195 11 E C 0.871 177.399 176.600 -0.120 0.000 0.995 11 E CA 0.229 56.557 56.400 -0.120 0.000 0.836 11 E CB 0.285 29.947 29.700 -0.062 0.000 0.763 11 E HN 0.621 nan 8.360 nan 0.000 0.491 12 G N -0.034 108.684 108.800 -0.137 0.000 2.642 12 G HA2 0.539 4.498 3.960 -0.001 0.000 0.293 12 G HA3 0.539 4.498 3.960 -0.001 0.000 0.293 12 G C -0.593 174.172 174.900 -0.226 0.000 1.341 12 G CA -0.473 44.551 45.100 -0.126 0.000 0.916 12 G HN 0.173 nan 8.290 nan 0.000 0.474 13 G N -1.415 107.278 108.800 -0.177 0.000 2.522 13 G HA2 0.510 4.470 3.960 -0.001 0.000 0.304 13 G HA3 0.510 4.470 3.960 -0.001 0.000 0.304 13 G C -1.196 173.666 174.900 -0.064 0.000 1.210 13 G CA -0.601 44.361 45.100 -0.231 0.000 0.960 13 G HN 0.399 nan 8.290 nan 0.000 0.497 14 W N 1.150 122.409 121.300 -0.068 0.000 2.336 14 W HA 0.335 4.994 4.660 -0.001 0.000 0.315 14 W C 1.290 177.698 176.519 -0.185 0.000 1.016 14 W CA -1.057 56.213 57.345 -0.124 0.000 1.318 14 W CB 0.570 29.941 29.460 -0.148 0.000 1.247 14 W HN 0.714 nan 8.180 nan 0.000 0.414 15 T N -1.449 113.135 114.554 0.051 0.000 2.962 15 T HA -0.099 4.251 4.350 -0.001 0.000 0.270 15 T C 1.908 176.526 174.700 -0.138 0.000 1.088 15 T CA 1.548 63.629 62.100 -0.032 0.000 1.127 15 T CB 0.008 68.863 68.868 -0.021 0.000 0.883 15 T HN 0.410 nan 8.240 nan 0.000 0.493 16 G N 0.761 109.371 108.800 -0.317 0.000 2.448 16 G HA2 0.072 4.032 3.960 -0.001 0.000 0.218 16 G HA3 0.072 4.032 3.960 -0.001 0.000 0.218 16 G C 0.671 175.147 174.900 -0.707 0.000 1.135 16 G CA 0.019 44.742 45.100 -0.628 0.000 0.784 16 G HN 0.594 nan 8.290 nan 0.000 0.543 17 M N 2.180 121.447 119.600 -0.556 0.000 2.151 17 M HA 0.349 4.829 4.480 -0.001 0.000 0.349 17 M C 0.959 177.217 176.300 -0.071 0.000 1.284 17 M CA -0.474 54.695 55.300 -0.217 0.000 1.173 17 M CB 1.354 33.995 32.600 0.068 0.000 1.469 17 M HN -0.016 nan 8.290 nan 0.000 0.439 18 V N 0.903 120.783 119.914 -0.058 0.000 3.621 18 V HA 0.171 4.290 4.120 -0.001 0.000 0.263 18 V C 0.863 176.930 176.094 -0.046 0.000 1.272 18 V CA 0.646 62.917 62.300 -0.048 0.000 1.080 18 V CB -0.143 31.651 31.823 -0.048 0.000 0.816 18 V HN 0.853 nan 8.190 nan 0.000 0.451 19 D N 0.642 121.025 120.400 -0.027 0.000 2.427 19 D HA 0.478 5.118 4.640 -0.001 0.000 0.224 19 D C 0.693 176.956 176.300 -0.062 0.000 1.157 19 D CA 0.766 54.742 54.000 -0.039 0.000 0.828 19 D CB 0.643 41.438 40.800 -0.009 0.000 0.974 19 D HN 0.677 nan 8.370 nan 0.000 0.498 20 G N -1.140 107.612 108.800 -0.080 0.000 2.322 20 G HA2 0.156 4.115 3.960 -0.001 0.000 0.295 20 G HA3 0.156 4.115 3.960 -0.001 0.000 0.295 20 G C -0.975 173.875 174.900 -0.084 0.000 1.369 20 G CA -0.776 44.251 45.100 -0.123 0.000 0.821 20 G HN -0.037 nan 8.290 nan 0.000 0.536 21 W N -0.409 120.698 121.300 -0.322 0.000 2.588 21 W HA 0.341 5.001 4.660 -0.001 0.000 0.277 21 W C 0.070 176.242 176.519 -0.578 0.000 1.221 21 W CA 0.423 57.427 57.345 -0.567 0.000 1.355 21 W CB -0.175 28.720 29.460 -0.942 0.000 1.083 21 W HN 0.399 nan 8.180 nan 0.000 0.581 22 Y N -0.698 119.703 120.300 0.168 0.000 2.536 22 Y HA 0.739 5.288 4.550 -0.001 0.000 0.347 22 Y C 0.743 176.631 175.900 -0.020 0.000 1.000 22 Y CA -0.931 57.179 58.100 0.017 0.000 1.051 22 Y CB 1.198 39.641 38.460 -0.029 0.000 1.259 22 Y HN -0.109 nan 8.280 nan 0.000 0.468 23 G N 0.005 108.847 108.800 0.069 0.000 2.450 23 G HA2 0.476 4.436 3.960 -0.001 0.000 0.273 23 G HA3 0.476 4.436 3.960 -0.001 0.000 0.273 23 G C -2.371 172.462 174.900 -0.110 0.000 1.221 23 G CA -0.810 44.226 45.100 -0.107 0.000 0.900 23 G HN 0.375 nan 8.290 nan 0.000 0.483 24 Y N -0.327 120.259 120.300 0.478 0.000 2.545 24 Y HA 0.689 5.238 4.550 -0.001 0.000 0.348 24 Y C -0.260 175.799 175.900 0.265 0.000 1.002 24 Y CA -0.946 57.412 58.100 0.430 0.000 1.039 24 Y CB 2.319 40.916 38.460 0.229 0.000 1.271 24 Y HN 0.601 nan 8.280 nan 0.000 0.467 25 H N 2.731 121.907 119.070 0.177 0.000 2.708 25 H HA 0.293 4.849 4.556 -0.001 0.000 0.320 25 H C -1.213 174.070 175.328 -0.074 0.000 0.991 25 H CA -0.782 55.077 56.048 -0.314 0.000 1.243 25 H CB 0.656 29.933 29.762 -0.809 0.000 1.446 25 H HN 0.962 nan 8.280 nan 0.000 0.502 26 H N 2.913 121.698 119.070 -0.475 0.000 2.508 26 H HA 0.444 4.999 4.556 -0.001 0.000 0.344 26 H C -0.776 174.240 175.328 -0.520 0.000 1.192 26 H CA -1.121 54.731 56.048 -0.327 0.000 1.290 26 H CB 1.212 30.871 29.762 -0.172 0.000 1.571 26 H HN 0.572 nan 8.280 nan 0.000 0.555 27 Q N 1.922 121.706 119.800 -0.026 0.000 2.406 27 Q HA 0.265 4.604 4.340 -0.001 0.000 0.244 27 Q C -1.494 174.458 176.000 -0.081 0.000 0.884 27 Q CA -0.697 55.069 55.803 -0.063 0.000 0.813 27 Q CB 0.911 29.640 28.738 -0.015 0.000 1.368 27 Q HN 0.988 nan 8.270 nan 0.000 0.439 28 N N 1.107 119.712 118.700 -0.159 0.000 3.470 28 N HA 0.186 4.925 4.740 -0.001 0.000 0.361 28 N C 0.374 175.817 175.510 -0.112 0.000 1.536 28 N CA -0.415 52.546 53.050 -0.150 0.000 0.642 28 N CB 0.180 38.531 38.487 -0.227 0.000 2.002 28 N HN 0.478 nan 8.380 nan 0.000 0.620 29 E N -0.826 119.309 120.200 -0.109 0.000 2.230 29 E HA 0.000 4.349 4.350 -0.001 0.000 0.192 29 E C 0.993 177.548 176.600 -0.075 0.000 0.987 29 E CA 0.575 56.930 56.400 -0.074 0.000 0.841 29 E CB 0.093 29.757 29.700 -0.060 0.000 0.783 29 E HN 0.528 nan 8.360 nan 0.000 0.481 30 Q N -0.442 119.294 119.800 -0.106 0.000 2.424 30 Q HA 0.203 4.543 4.340 -0.001 0.000 0.204 30 Q C 0.617 176.568 176.000 -0.082 0.000 0.933 30 Q CA 0.443 56.192 55.803 -0.091 0.000 0.929 30 Q CB 1.275 29.948 28.738 -0.108 0.000 1.037 30 Q HN 0.193 nan 8.270 nan 0.000 0.511 31 G N 0.677 109.419 108.800 -0.097 0.000 2.369 31 G HA2 0.120 4.080 3.960 -0.001 0.000 0.295 31 G HA3 0.120 4.080 3.960 -0.001 0.000 0.295 31 G C -1.294 173.572 174.900 -0.056 0.000 1.298 31 G CA -0.340 44.726 45.100 -0.056 0.000 0.940 31 G HN 0.188 nan 8.290 nan 0.000 0.536 32 S N -1.410 114.297 115.700 0.013 0.000 2.632 32 S HA 1.055 5.525 4.470 -0.001 0.000 0.289 32 S C 0.074 174.662 174.600 -0.021 0.000 1.115 32 S CA 0.461 58.675 58.200 0.022 0.000 0.889 32 S CB 2.028 65.189 63.200 -0.065 0.000 1.116 32 S HN 2.789 nan 8.310 nan 0.000 0.486 33 G N -0.205 108.378 108.800 -0.361 0.000 2.316 33 G HA2 0.454 4.413 3.960 -0.001 0.000 0.296 33 G HA3 0.454 4.413 3.960 -0.001 0.000 0.296 33 G C -2.421 172.083 174.900 -0.660 0.000 1.399 33 G CA -0.849 44.011 45.100 -0.400 0.000 0.833 33 G HN 0.633 nan 8.290 nan 0.000 0.565 34 Y N -0.097 120.098 120.300 -0.176 0.000 2.420 34 Y HA 0.732 5.281 4.550 -0.001 0.000 0.334 34 Y C 0.659 176.516 175.900 -0.072 0.000 1.094 34 Y CA 0.075 58.098 58.100 -0.128 0.000 1.126 34 Y CB 2.434 40.849 38.460 -0.075 0.000 1.217 34 Y HN 0.914 nan 8.280 nan 0.000 0.462 35 A N 1.563 124.494 122.820 0.185 0.000 2.408 35 A HA 0.802 5.121 4.320 -0.001 0.000 0.295 35 A C -1.009 176.733 177.584 0.264 0.000 1.040 35 A CA -0.649 51.503 52.037 0.191 0.000 0.707 35 A CB 0.532 19.627 19.000 0.159 0.000 1.235 35 A HN 0.873 nan 8.150 nan 0.000 0.418 36 A N 1.638 124.573 122.820 0.192 0.000 2.371 36 A HA 0.501 4.820 4.320 -0.001 0.000 0.257 36 A C 0.147 177.840 177.584 0.181 0.000 1.089 36 A CA -0.216 51.916 52.037 0.159 0.000 0.794 36 A CB 0.205 19.260 19.000 0.093 0.000 1.029 36 A HN 0.796 nan 8.150 nan 0.000 0.488 37 D N 2.308 122.792 120.400 0.140 0.000 2.344 37 D HA 0.104 4.744 4.640 -0.001 0.000 0.253 37 D C 0.599 177.001 176.300 0.170 0.000 1.255 37 D CA -0.394 53.726 54.000 0.200 0.000 0.894 37 D CB 0.560 41.438 40.800 0.129 0.000 1.067 37 D HN 0.301 nan 8.370 nan 0.000 0.492 38 L N 5.247 126.562 121.223 0.154 0.000 2.056 38 L HA -0.119 4.220 4.340 -0.001 0.000 0.207 38 L C 2.454 179.391 176.870 0.111 0.000 1.078 38 L CA 1.490 56.394 54.840 0.107 0.000 0.749 38 L CB -0.792 41.319 42.059 0.085 0.000 0.901 38 L HN 0.487 nan 8.230 nan 0.000 0.433 39 K N -0.689 119.787 120.400 0.127 0.000 2.026 39 K HA -0.158 4.161 4.320 -0.001 0.000 0.208 39 K C 2.203 178.887 176.600 0.141 0.000 1.048 39 K CA 1.738 58.096 56.287 0.117 0.000 0.929 39 K CB 0.026 32.591 32.500 0.109 0.000 0.713 39 K HN 0.455 nan 8.250 nan 0.000 0.439 40 S N -0.791 115.015 115.700 0.176 0.000 2.446 40 S HA -0.046 4.423 4.470 -0.001 0.000 0.225 40 S C 1.909 176.726 174.600 0.363 0.000 1.016 40 S CA 1.191 59.523 58.200 0.221 0.000 0.943 40 S CB -0.141 63.161 63.200 0.169 0.000 0.786 40 S HN 0.213 nan 8.310 nan 0.000 0.508 41 T N 2.040 116.783 114.554 0.315 0.000 2.737 41 T HA -0.084 4.266 4.350 -0.001 0.000 0.265 41 T C 1.927 176.724 174.700 0.161 0.000 1.038 41 T CA 1.765 64.001 62.100 0.227 0.000 1.144 41 T CB -0.476 68.425 68.868 0.055 0.000 0.866 41 T HN 0.451 nan 8.240 nan 0.000 0.434 42 Q N 1.699 121.564 119.800 0.108 0.000 2.084 42 Q HA -0.082 4.257 4.340 -0.001 0.000 0.202 42 Q C 1.988 178.060 176.000 0.120 0.000 0.978 42 Q CA 1.901 57.745 55.803 0.068 0.000 0.844 42 Q CB -0.798 27.971 28.738 0.052 0.000 0.898 42 Q HN 0.526 nan 8.270 nan 0.000 0.426 43 N N -0.699 118.097 118.700 0.161 0.000 2.104 43 N HA -0.153 4.586 4.740 -0.001 0.000 0.190 43 N C 1.452 177.117 175.510 0.258 0.000 1.024 43 N CA 1.887 55.043 53.050 0.177 0.000 0.853 43 N CB -0.405 38.181 38.487 0.165 0.000 1.008 43 N HN 0.355 nan 8.380 nan 0.000 0.424 44 A N 0.691 123.741 122.820 0.383 0.000 1.898 44 A HA -0.092 4.228 4.320 -0.001 0.000 0.216 44 A C 2.285 180.194 177.584 0.542 0.000 1.181 44 A CA 1.420 53.805 52.037 0.579 0.000 0.620 44 A CB -0.918 18.575 19.000 0.822 0.000 0.819 44 A HN 0.589 nan 8.150 nan 0.000 0.442 45 I N -1.285 119.517 120.570 0.387 0.000 2.394 45 I HA -0.197 3.973 4.170 -0.001 0.000 0.251 45 I C 1.443 177.646 176.117 0.144 0.000 1.136 45 I CA 2.150 63.571 61.300 0.202 0.000 1.425 45 I CB -0.245 37.653 38.000 -0.171 0.000 1.079 45 I HN 0.131 nan 8.210 nan 0.000 0.425 46 D N 1.395 121.870 120.400 0.126 0.000 2.084 46 D HA -0.185 4.455 4.640 -0.001 0.000 0.194 46 D C 2.144 178.489 176.300 0.075 0.000 0.990 46 D CA 1.700 55.750 54.000 0.083 0.000 0.826 46 D CB -0.218 40.627 40.800 0.074 0.000 0.971 46 D HN 0.569 nan 8.370 nan 0.000 0.453 47 E N 0.111 120.368 120.200 0.094 0.000 2.072 47 E HA -0.111 4.238 4.350 -0.001 0.000 0.191 47 E C 2.201 178.767 176.600 -0.057 0.000 0.985 47 E CA 0.388 56.792 56.400 0.008 0.000 0.801 47 E CB 0.101 29.800 29.700 -0.002 0.000 0.750 47 E HN 0.218 nan 8.360 nan 0.000 0.452 48 I N 1.358 121.925 120.570 -0.004 0.000 2.226 48 I HA -0.207 3.962 4.170 -0.001 0.000 0.245 48 I C 2.330 178.471 176.117 0.041 0.000 1.100 48 I CA 1.357 62.660 61.300 0.005 0.000 1.374 48 I CB -1.507 36.594 38.000 0.170 0.000 1.057 48 I HN 0.104 nan 8.210 nan 0.000 0.413 49 T N 1.224 115.820 114.554 0.069 0.000 2.665 49 T HA -0.219 4.131 4.350 -0.001 0.000 0.268 49 T C 1.832 176.540 174.700 0.014 0.000 1.035 49 T CA 1.891 64.015 62.100 0.041 0.000 1.151 49 T CB -0.385 68.504 68.868 0.035 0.000 0.862 49 T HN 0.248 nan 8.240 nan 0.000 0.438 50 N N 1.098 119.801 118.700 0.004 0.000 2.069 50 N HA -0.108 4.631 4.740 -0.001 0.000 0.191 50 N C 1.788 177.284 175.510 -0.023 0.000 1.031 50 N CA 1.457 54.501 53.050 -0.009 0.000 0.852 50 N CB -0.279 38.200 38.487 -0.013 0.000 1.018 50 N HN 0.420 nan 8.380 nan 0.000 0.423 51 K N 0.209 120.583 120.400 -0.045 0.000 2.009 51 K HA -0.114 4.205 4.320 -0.001 0.000 0.210 51 K C 1.885 178.469 176.600 -0.027 0.000 1.049 51 K CA 1.575 57.831 56.287 -0.052 0.000 0.929 51 K CB -0.215 32.229 32.500 -0.092 0.000 0.714 51 K HN -0.002 nan 8.250 nan 0.000 0.440 52 V N 2.318 122.224 119.914 -0.013 0.000 2.252 52 V HA -0.311 3.808 4.120 -0.001 0.000 0.249 52 V C 2.057 178.149 176.094 -0.003 0.000 1.056 52 V CA 2.186 64.485 62.300 -0.002 0.000 1.022 52 V CB -0.782 31.049 31.823 0.012 0.000 0.641 52 V HN 0.426 nan 8.190 nan 0.000 0.445 53 N N 0.154 118.852 118.700 -0.002 0.000 2.205 53 N HA -0.135 4.605 4.740 -0.001 0.000 0.186 53 N C 2.063 177.570 175.510 -0.004 0.000 1.015 53 N CA 1.725 54.773 53.050 -0.003 0.000 0.862 53 N CB -0.371 38.116 38.487 -0.001 0.000 0.986 53 N HN 0.469 nan 8.380 nan 0.000 0.429 54 S N 0.258 115.954 115.700 -0.006 0.000 2.338 54 S HA -0.026 4.444 4.470 -0.001 0.000 0.218 54 S C 2.243 176.843 174.600 0.000 0.000 1.032 54 S CA 0.660 58.858 58.200 -0.004 0.000 0.999 54 S CB -0.351 62.844 63.200 -0.008 0.000 0.905 54 S HN 0.064 nan 8.310 nan 0.000 0.439 55 V N 1.927 121.840 119.914 -0.001 0.000 2.453 55 V HA -0.207 3.912 4.120 -0.001 0.000 0.252 55 V C 1.955 178.050 176.094 0.001 0.000 1.068 55 V CA 1.630 63.932 62.300 0.005 0.000 1.070 55 V CB -0.655 31.168 31.823 0.001 0.000 0.664 55 V HN 0.412 nan 8.190 nan 0.000 0.461 56 I N -0.743 119.823 120.570 -0.007 0.000 2.339 56 I HA -0.124 4.046 4.170 -0.001 0.000 0.245 56 I C 2.371 178.478 176.117 -0.017 0.000 1.096 56 I CA 1.262 62.552 61.300 -0.016 0.000 1.408 56 I CB -0.182 37.808 38.000 -0.016 0.000 1.092 56 I HN 0.250 nan 8.210 nan 0.000 0.423 57 E N 0.437 120.632 120.200 -0.009 0.000 2.358 57 E HA -0.094 4.256 4.350 -0.001 0.000 0.195 57 E C 1.676 178.275 176.600 -0.002 0.000 1.010 57 E CA 0.338 56.733 56.400 -0.007 0.000 0.856 57 E CB 0.259 29.956 29.700 -0.004 0.000 0.795 57 E HN 0.186 nan 8.360 nan 0.000 0.504 58 K N 0.216 120.619 120.400 0.005 0.000 2.366 58 K HA 0.016 4.335 4.320 -0.001 0.000 0.198 58 K C 0.732 177.345 176.600 0.020 0.000 1.044 58 K CA 0.152 56.449 56.287 0.016 0.000 0.973 58 K CB -0.099 32.416 32.500 0.025 0.000 0.767 58 K HN 0.138 nan 8.250 nan 0.000 0.475 59 M N 3.192 122.793 119.600 0.002 0.000 2.628 59 M HA -0.019 4.461 4.480 -0.001 0.000 0.326 59 M C -0.083 176.201 176.300 -0.028 0.000 1.613 59 M CA -0.219 55.067 55.300 -0.024 0.000 1.387 59 M CB -0.571 31.980 32.600 -0.081 0.000 1.761 59 M HN -0.029 nan 8.290 nan 0.000 0.459 60 N N 3.189 121.888 118.700 -0.002 0.000 2.475 60 N HA 0.061 4.800 4.740 -0.001 0.000 0.267 60 N C -1.307 174.189 175.510 -0.023 0.000 1.169 60 N CA 0.352 53.401 53.050 -0.001 0.000 0.947 60 N CB 0.706 39.205 38.487 0.021 0.000 1.061 60 N HN 0.652 nan 8.380 nan 0.000 0.466 61 T N 3.318 117.856 114.554 -0.026 0.000 2.840 61 T HA 0.189 4.539 4.350 -0.001 0.000 0.287 61 T C -0.789 173.906 174.700 -0.009 0.000 0.991 61 T CA -0.675 61.398 62.100 -0.045 0.000 0.964 61 T CB 0.736 69.551 68.868 -0.088 0.000 0.954 61 T HN 0.460 nan 8.240 nan 0.000 0.438 62 Q N 2.939 122.737 119.800 -0.003 0.000 2.293 62 Q HA 0.253 4.593 4.340 -0.001 0.000 0.251 62 Q C -0.343 175.696 176.000 0.065 0.000 0.930 62 Q CA -0.416 55.416 55.803 0.048 0.000 0.893 62 Q CB 1.090 29.858 28.738 0.049 0.000 1.215 62 Q HN 0.717 nan 8.270 nan 0.000 0.425 63 F N 2.880 122.825 119.950 -0.009 0.000 2.519 63 F HA 0.100 4.627 4.527 -0.001 0.000 0.375 63 F C 0.154 175.955 175.800 0.002 0.000 1.084 63 F CA 0.252 58.248 58.000 -0.006 0.000 1.147 63 F CB 0.204 39.202 39.000 -0.004 0.000 1.088 63 F HN 0.403 nan 8.300 nan 0.000 0.555 64 T N 3.583 117.979 114.554 -0.264 0.000 2.883 64 T HA 0.792 5.141 4.350 -0.001 0.000 0.301 64 T C -1.255 173.297 174.700 -0.247 0.000 1.158 64 T CA -0.659 61.386 62.100 -0.091 0.000 1.007 64 T CB 1.482 70.352 68.868 0.003 0.000 1.186 64 T HN 0.894 nan 8.240 nan 0.000 0.499 65 A N 2.955 125.744 122.820 -0.051 0.000 2.316 65 A HA 0.640 4.959 4.320 -0.001 0.000 0.324 65 A C 1.275 178.858 177.584 -0.002 0.000 1.375 65 A CA -0.697 51.311 52.037 -0.048 0.000 0.882 65 A CB 0.370 19.384 19.000 0.024 0.000 1.152 65 A HN 0.913 nan 8.150 nan 0.000 0.512 66 V N 3.097 123.003 119.914 -0.013 0.000 2.252 66 V HA -0.184 3.936 4.120 -0.001 0.000 0.249 66 V C 2.000 178.118 176.094 0.040 0.000 1.056 66 V CA 2.178 64.496 62.300 0.030 0.000 1.022 66 V CB -1.166 30.673 31.823 0.027 0.000 0.641 66 V HN 0.916 nan 8.190 nan 0.000 0.445 67 G N 0.396 109.207 108.800 0.017 0.000 2.554 67 G HA2 0.371 4.330 3.960 -0.001 0.000 0.238 67 G HA3 0.371 4.330 3.960 -0.001 0.000 0.238 67 G C -0.331 174.564 174.900 -0.007 0.000 1.259 67 G CA -0.057 45.051 45.100 0.014 0.000 0.843 67 G HN 0.247 nan 8.290 nan 0.000 0.582 68 K N 0.584 120.965 120.400 -0.032 0.000 2.527 68 K HA 0.259 4.578 4.320 -0.001 0.000 0.260 68 K C -0.658 175.726 176.600 -0.359 0.000 0.937 68 K CA -0.581 55.592 56.287 -0.191 0.000 0.826 68 K CB 2.679 35.117 32.500 -0.104 0.000 1.359 68 K HN 0.833 nan 8.250 nan 0.000 0.434 69 E N 2.312 122.170 120.200 -0.571 0.000 2.171 69 E HA 0.579 4.928 4.350 -0.001 0.000 0.271 69 E C -0.860 175.281 176.600 -0.765 0.000 0.916 69 E CA -0.741 55.382 56.400 -0.461 0.000 0.774 69 E CB 1.179 30.759 29.700 -0.200 0.000 1.128 69 E HN 0.178 nan 8.360 nan 0.000 0.403 70 F N 1.346 121.307 119.950 0.019 0.000 2.577 70 F HA 0.285 4.811 4.527 -0.001 0.000 0.318 70 F C 0.427 176.245 175.800 0.030 0.000 1.065 70 F CA -1.218 56.792 58.000 0.017 0.000 0.929 70 F CB 1.552 40.557 39.000 0.008 0.000 1.237 70 F HN 0.503 nan 8.300 nan 0.000 0.468 71 N N 0.680 119.520 118.700 0.233 0.000 2.463 71 N HA 0.032 4.772 4.740 -0.001 0.000 0.270 71 N C 1.109 176.708 175.510 0.147 0.000 1.205 71 N CA -0.236 52.915 53.050 0.168 0.000 0.974 71 N CB 0.388 38.948 38.487 0.121 0.000 1.197 71 N HN 0.704 nan 8.380 nan 0.000 0.504 72 H N 1.520 120.626 119.070 0.060 0.000 2.541 72 H HA -0.045 4.510 4.556 -0.001 0.000 0.289 72 H C 0.481 175.828 175.328 0.033 0.000 1.054 72 H CA 1.075 57.149 56.048 0.042 0.000 1.250 72 H CB -0.157 29.623 29.762 0.029 0.000 1.369 72 H HN 0.496 nan 8.280 nan 0.000 0.578 73 L N 0.881 121.851 121.223 -0.422 0.000 2.872 73 L HA 0.225 4.564 4.340 -0.001 0.000 0.245 73 L C 0.122 176.913 176.870 -0.131 0.000 1.211 73 L CA 0.167 54.820 54.840 -0.313 0.000 1.013 73 L CB 0.375 42.200 42.059 -0.390 0.000 1.326 73 L HN 0.161 nan 8.230 nan 0.000 0.525 74 E N -0.899 119.260 120.200 -0.068 0.000 3.191 74 E HA 0.034 4.383 4.350 -0.001 0.000 0.192 74 E C 0.799 177.334 176.600 -0.108 0.000 0.972 74 E CA -0.140 56.231 56.400 -0.049 0.000 1.266 74 E CB 0.857 30.599 29.700 0.071 0.000 1.076 74 E HN 0.005 nan 8.360 nan 0.000 0.462 75 K N 1.378 121.729 120.400 -0.082 0.000 2.103 75 K HA -0.089 4.231 4.320 -0.001 0.000 0.207 75 K C 1.845 178.357 176.600 -0.147 0.000 1.048 75 K CA 1.373 57.606 56.287 -0.090 0.000 0.930 75 K CB 0.148 32.621 32.500 -0.046 0.000 0.716 75 K HN 0.065 nan 8.250 nan 0.000 0.444 76 R N 0.275 120.690 120.500 -0.142 0.000 2.070 76 R HA -0.093 4.247 4.340 -0.001 0.000 0.232 76 R C 2.399 178.567 176.300 -0.219 0.000 1.138 76 R CA 2.037 58.051 56.100 -0.144 0.000 0.936 76 R CB -0.702 29.534 30.300 -0.107 0.000 0.839 76 R HN 0.408 nan 8.270 nan 0.000 0.429 77 I N -1.240 119.150 120.570 -0.300 0.000 2.394 77 I HA -0.138 4.031 4.170 -0.001 0.000 0.251 77 I C 2.171 177.828 176.117 -0.767 0.000 1.136 77 I CA 1.551 62.583 61.300 -0.447 0.000 1.425 77 I CB -0.549 37.207 38.000 -0.407 0.000 1.079 77 I HN 0.224 nan 8.210 nan 0.000 0.425 78 E N 1.968 121.620 120.200 -0.913 0.000 2.085 78 E HA -0.266 4.083 4.350 -0.001 0.000 0.194 78 E C 1.885 178.305 176.600 -0.300 0.000 0.994 78 E CA 1.715 57.683 56.400 -0.720 0.000 0.801 78 E CB -0.018 29.514 29.700 -0.279 0.000 0.743 78 E HN 0.542 nan 8.360 nan 0.000 0.453 79 N N 0.478 119.045 118.700 -0.221 0.000 2.216 79 N HA -0.131 4.608 4.740 -0.001 0.000 0.183 79 N C 1.922 177.353 175.510 -0.131 0.000 1.017 79 N CA 0.500 53.470 53.050 -0.133 0.000 0.861 79 N CB -0.272 38.153 38.487 -0.103 0.000 0.986 79 N HN 0.167 nan 8.380 nan 0.000 0.428 80 L N 1.565 122.689 121.223 -0.166 0.000 2.012 80 L HA -0.210 4.130 4.340 -0.001 0.000 0.210 80 L C 2.013 178.812 176.870 -0.119 0.000 1.073 80 L CA 1.569 56.327 54.840 -0.137 0.000 0.748 80 L CB -0.601 41.371 42.059 -0.146 0.000 0.891 80 L HN 0.157 nan 8.230 nan 0.000 0.431 81 N N -0.432 118.189 118.700 -0.132 0.000 2.120 81 N HA -0.271 4.468 4.740 -0.001 0.000 0.188 81 N C 1.926 177.419 175.510 -0.028 0.000 1.024 81 N CA 1.613 54.639 53.050 -0.040 0.000 0.852 81 N CB -0.172 38.354 38.487 0.065 0.000 1.003 81 N HN 0.251 nan 8.380 nan 0.000 0.424 82 K N 0.662 121.039 120.400 -0.038 0.000 2.097 82 K HA -0.207 4.112 4.320 -0.001 0.000 0.206 82 K C 1.958 178.526 176.600 -0.053 0.000 1.049 82 K CA 1.273 57.545 56.287 -0.024 0.000 0.933 82 K CB -0.155 32.333 32.500 -0.021 0.000 0.717 82 K HN 0.187 nan 8.250 nan 0.000 0.442 83 K N 1.406 121.759 120.400 -0.079 0.000 2.057 83 K HA -0.152 4.168 4.320 -0.001 0.000 0.207 83 K C 2.216 178.722 176.600 -0.156 0.000 1.049 83 K CA 1.600 57.827 56.287 -0.099 0.000 0.931 83 K CB -0.294 32.147 32.500 -0.098 0.000 0.714 83 K HN 0.355 nan 8.250 nan 0.000 0.440 84 I N -0.150 120.302 120.570 -0.197 0.000 2.226 84 I HA -0.249 3.920 4.170 -0.001 0.000 0.245 84 I C 1.014 176.885 176.117 -0.411 0.000 1.100 84 I CA 1.918 62.987 61.300 -0.384 0.000 1.374 84 I CB -0.355 37.419 38.000 -0.376 0.000 1.057 84 I HN 0.147 nan 8.210 nan 0.000 0.413 85 D N 1.660 121.970 120.400 -0.150 0.000 2.117 85 D HA -0.182 4.457 4.640 -0.001 0.000 0.197 85 D C 1.848 178.165 176.300 0.028 0.000 0.987 85 D CA 1.518 55.515 54.000 -0.005 0.000 0.829 85 D CB -0.335 40.493 40.800 0.047 0.000 0.961 85 D HN 0.464 nan 8.370 nan 0.000 0.460 86 D N -0.036 120.355 120.400 -0.015 0.000 2.144 86 D HA -0.077 4.562 4.640 -0.001 0.000 0.199 86 D C 2.152 178.459 176.300 0.011 0.000 0.984 86 D CA 1.227 55.233 54.000 0.010 0.000 0.834 86 D CB -0.636 40.157 40.800 -0.011 0.000 0.955 86 D HN 0.258 nan 8.370 nan 0.000 0.465 87 G N 0.070 108.828 108.800 -0.070 0.000 2.418 87 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.217 87 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.217 87 G C 1.337 176.286 174.900 0.083 0.000 1.158 87 G CA 0.277 45.337 45.100 -0.066 0.000 0.771 87 G HN 0.144 nan 8.290 nan 0.000 0.545 88 F N 0.204 120.190 119.950 0.060 0.000 2.206 88 F HA 0.106 4.632 4.527 -0.001 0.000 0.298 88 F C 2.407 178.324 175.800 0.195 0.000 1.090 88 F CA -0.049 58.026 58.000 0.124 0.000 1.323 88 F CB -1.009 38.118 39.000 0.211 0.000 1.028 88 F HN 0.094 nan 8.300 nan 0.000 0.492 89 L N 0.485 121.912 121.223 0.341 0.000 2.042 89 L HA -0.210 4.129 4.340 -0.001 0.000 0.210 89 L C 1.812 178.805 176.870 0.203 0.000 1.076 89 L CA 1.988 56.978 54.840 0.250 0.000 0.749 89 L CB -1.027 41.127 42.059 0.158 0.000 0.893 89 L HN -0.041 nan 8.230 nan 0.000 0.432 90 D N -0.577 119.907 120.400 0.141 0.000 2.162 90 D HA -0.092 4.547 4.640 -0.001 0.000 0.203 90 D C 2.235 178.595 176.300 0.100 0.000 0.967 90 D CA 1.666 55.724 54.000 0.096 0.000 0.840 90 D CB -0.093 40.726 40.800 0.031 0.000 0.972 90 D HN 0.592 nan 8.370 nan 0.000 0.482 91 I N -2.676 117.936 120.570 0.070 0.000 2.406 91 I HA -0.070 4.099 4.170 -0.001 0.000 0.249 91 I C 1.940 178.044 176.117 -0.022 0.000 1.122 91 I CA 0.797 62.082 61.300 -0.025 0.000 1.431 91 I CB -0.943 36.973 38.000 -0.140 0.000 1.087 91 I HN -0.036 nan 8.210 nan 0.000 0.424 92 W N 2.456 123.819 121.300 0.106 0.000 2.402 92 W HA -0.105 4.554 4.660 -0.001 0.000 0.286 92 W C 2.795 179.358 176.519 0.073 0.000 1.221 92 W CA 1.626 59.011 57.345 0.067 0.000 1.257 92 W CB -0.475 29.006 29.460 0.035 0.000 1.120 92 W HN 0.081 nan 8.180 nan 0.000 0.551 93 T N -0.537 114.198 114.554 0.301 0.000 2.701 93 T HA -0.299 4.050 4.350 -0.001 0.000 0.263 93 T C 1.350 176.168 174.700 0.196 0.000 1.040 93 T CA 1.577 63.805 62.100 0.213 0.000 1.147 93 T CB -0.853 68.119 68.868 0.173 0.000 0.865 93 T HN 0.107 nan 8.240 nan 0.000 0.426 94 Y N 2.733 123.072 120.300 0.065 0.000 2.128 94 Y HA -0.208 4.341 4.550 -0.002 0.000 0.284 94 Y C 2.274 178.193 175.900 0.032 0.000 1.154 94 Y CA 1.449 59.569 58.100 0.033 0.000 1.149 94 Y CB -0.496 37.969 38.460 0.007 0.000 0.976 94 Y HN 0.138 nan 8.280 nan 0.000 0.505 95 N N 0.127 118.903 118.700 0.127 0.000 2.120 95 N HA -0.175 4.564 4.740 -0.001 0.000 0.188 95 N C 1.954 177.483 175.510 0.032 0.000 1.024 95 N CA 1.585 54.657 53.050 0.036 0.000 0.852 95 N CB -0.880 37.622 38.487 0.025 0.000 1.003 95 N HN 0.488 nan 8.380 nan 0.000 0.424 96 A N 1.431 124.317 122.820 0.110 0.000 1.898 96 A HA -0.105 4.214 4.320 -0.001 0.000 0.216 96 A C 2.048 179.638 177.584 0.010 0.000 1.181 96 A CA 1.147 53.237 52.037 0.090 0.000 0.620 96 A CB -0.298 18.777 19.000 0.125 0.000 0.819 96 A HN 0.165 nan 8.150 nan 0.000 0.442 97 E N 0.142 120.327 120.200 -0.024 0.000 2.051 97 E HA -0.146 4.204 4.350 -0.001 0.000 0.192 97 E C 2.063 178.592 176.600 -0.120 0.000 0.991 97 E CA 1.078 57.438 56.400 -0.066 0.000 0.799 97 E CB -0.400 29.255 29.700 -0.075 0.000 0.748 97 E HN 0.653 nan 8.360 nan 0.000 0.449 98 L N 0.521 121.617 121.223 -0.212 0.000 2.156 98 L HA -0.139 4.201 4.340 -0.001 0.000 0.208 98 L C 2.621 179.425 176.870 -0.111 0.000 1.095 98 L CA 0.288 54.999 54.840 -0.215 0.000 0.770 98 L CB -0.349 41.498 42.059 -0.353 0.000 0.914 98 L HN 0.129 nan 8.230 nan 0.000 0.439 99 L N -0.285 120.895 121.223 -0.072 0.000 2.017 99 L HA -0.171 4.168 4.340 -0.001 0.000 0.208 99 L C 2.385 179.238 176.870 -0.028 0.000 1.073 99 L CA 1.710 56.531 54.840 -0.031 0.000 0.745 99 L CB -0.415 41.646 42.059 0.004 0.000 0.894 99 L HN -0.102 nan 8.230 nan 0.000 0.432 100 V N -0.256 119.642 119.914 -0.027 0.000 2.295 100 V HA -0.313 3.806 4.120 -0.001 0.000 0.246 100 V C 2.597 178.674 176.094 -0.028 0.000 1.049 100 V CA 2.046 64.334 62.300 -0.021 0.000 1.024 100 V CB -0.576 31.238 31.823 -0.015 0.000 0.648 100 V HN 0.449 nan 8.190 nan 0.000 0.447 101 L N -0.777 120.422 121.223 -0.041 0.000 2.012 101 L HA -0.227 4.112 4.340 -0.001 0.000 0.210 101 L C 2.445 179.296 176.870 -0.032 0.000 1.073 101 L CA 1.721 56.538 54.840 -0.039 0.000 0.748 101 L CB -0.626 41.400 42.059 -0.055 0.000 0.891 101 L HN 0.316 nan 8.230 nan 0.000 0.431 102 L N -0.839 120.362 121.223 -0.037 0.000 2.017 102 L HA -0.191 4.148 4.340 -0.001 0.000 0.208 102 L C 2.696 179.555 176.870 -0.019 0.000 1.073 102 L CA 1.024 55.847 54.840 -0.027 0.000 0.745 102 L CB -0.557 41.485 42.059 -0.029 0.000 0.894 102 L HN 0.192 nan 8.230 nan 0.000 0.432 103 E N 0.140 120.327 120.200 -0.022 0.000 2.153 103 E HA -0.155 4.195 4.350 -0.001 0.000 0.194 103 E C 1.995 178.583 176.600 -0.021 0.000 0.988 103 E CA 0.838 57.224 56.400 -0.024 0.000 0.811 103 E CB -0.352 29.332 29.700 -0.027 0.000 0.746 103 E HN 0.397 nan 8.360 nan 0.000 0.466 104 N N 0.801 119.493 118.700 -0.014 0.000 2.106 104 N HA -0.182 4.558 4.740 -0.001 0.000 0.188 104 N C 1.760 177.270 175.510 0.001 0.000 1.029 104 N CA 1.424 54.470 53.050 -0.006 0.000 0.848 104 N CB -0.428 38.055 38.487 -0.007 0.000 1.007 104 N HN 0.292 nan 8.380 nan 0.000 0.423 105 E N 1.103 121.302 120.200 -0.001 0.000 2.114 105 E HA -0.174 4.175 4.350 -0.001 0.000 0.199 105 E C 1.808 178.421 176.600 0.022 0.000 1.008 105 E CA 1.470 57.874 56.400 0.007 0.000 0.810 105 E CB 0.004 29.704 29.700 -0.000 0.000 0.739 105 E HN 0.282 nan 8.360 nan 0.000 0.456 106 R N -0.740 119.769 120.500 0.015 0.000 2.127 106 R HA 0.055 4.394 4.340 -0.001 0.000 0.217 106 R C 2.408 178.724 176.300 0.027 0.000 1.074 106 R CA 1.504 57.621 56.100 0.028 0.000 0.991 106 R CB -0.115 30.191 30.300 0.008 0.000 0.895 106 R HN 0.190 nan 8.270 nan 0.000 0.450 107 T N 1.433 115.981 114.554 -0.009 0.000 2.737 107 T HA -0.096 4.254 4.350 -0.001 0.000 0.265 107 T C 1.592 176.318 174.700 0.042 0.000 1.038 107 T CA 0.924 63.001 62.100 -0.037 0.000 1.144 107 T CB -0.122 68.724 68.868 -0.036 0.000 0.866 107 T HN -0.019 nan 8.240 nan 0.000 0.434 108 L N 1.575 122.839 121.223 0.070 0.000 2.079 108 L HA -0.083 4.257 4.340 -0.001 0.000 0.210 108 L C 2.181 179.105 176.870 0.090 0.000 1.081 108 L CA 1.662 56.557 54.840 0.093 0.000 0.752 108 L CB -0.840 41.245 42.059 0.044 0.000 0.896 108 L HN 0.185 nan 8.230 nan 0.000 0.433 109 D N -2.322 118.135 120.400 0.095 0.000 2.183 109 D HA -0.204 4.435 4.640 -0.001 0.000 0.203 109 D C 2.043 178.394 176.300 0.085 0.000 0.969 109 D CA 0.715 54.804 54.000 0.149 0.000 0.842 109 D CB -0.025 40.899 40.800 0.207 0.000 0.957 109 D HN 0.352 nan 8.370 nan 0.000 0.484 110 Y N 1.692 121.927 120.300 -0.109 0.000 2.097 110 Y HA -0.275 4.275 4.550 -0.001 0.000 0.282 110 Y C 2.392 178.117 175.900 -0.291 0.000 1.152 110 Y CA 1.830 59.786 58.100 -0.241 0.000 1.136 110 Y CB -0.347 37.929 38.460 -0.305 0.000 0.975 110 Y HN 0.091 nan 8.280 nan 0.000 0.498 111 H N -0.581 118.417 119.070 -0.120 0.000 2.353 111 H HA -0.155 4.401 4.556 -0.001 0.000 0.300 111 H C 1.935 177.085 175.328 -0.298 0.000 1.090 111 H CA 1.698 57.618 56.048 -0.213 0.000 1.327 111 H CB -0.580 29.113 29.762 -0.116 0.000 1.383 111 H HN 0.428 nan 8.280 nan 0.000 0.508 112 D N 0.218 120.561 120.400 -0.095 0.000 2.092 112 D HA -0.153 4.486 4.640 -0.001 0.000 0.193 112 D C 2.448 178.568 176.300 -0.300 0.000 0.994 112 D CA 1.632 55.555 54.000 -0.129 0.000 0.828 112 D CB -0.207 40.611 40.800 0.030 0.000 0.963 112 D HN 0.220 nan 8.370 nan 0.000 0.450 113 S N -0.312 115.049 115.700 -0.566 0.000 2.374 113 S HA -0.200 4.269 4.470 -0.001 0.000 0.227 113 S C 1.828 176.039 174.600 -0.650 0.000 1.037 113 S CA 1.539 59.147 58.200 -0.988 0.000 1.024 113 S CB -0.344 62.037 63.200 -1.366 0.000 0.861 113 S HN 0.228 nan 8.310 nan 0.000 0.456 114 N N 1.020 119.316 118.700 -0.674 0.000 2.084 114 N HA -0.055 4.684 4.740 -0.001 0.000 0.190 114 N C 1.868 177.002 175.510 -0.627 0.000 1.030 114 N CA 1.522 54.150 53.050 -0.705 0.000 0.849 114 N CB -0.979 36.915 38.487 -0.988 0.000 1.012 114 N HN 0.322 nan 8.380 nan 0.000 0.423 115 V N 1.656 121.216 119.914 -0.589 0.000 2.295 115 V HA -0.243 3.876 4.120 -0.001 0.000 0.246 115 V C 2.448 178.433 176.094 -0.181 0.000 1.049 115 V CA 1.715 63.784 62.300 -0.385 0.000 1.024 115 V CB -0.471 31.170 31.823 -0.304 0.000 0.648 115 V HN 0.321 nan 8.190 nan 0.000 0.447 116 K N 0.719 121.025 120.400 -0.156 0.000 2.097 116 K HA -0.177 4.142 4.320 -0.001 0.000 0.206 116 K C 1.796 178.444 176.600 0.079 0.000 1.049 116 K CA 1.857 58.166 56.287 0.037 0.000 0.933 116 K CB -0.301 32.233 32.500 0.056 0.000 0.717 116 K HN 0.421 nan 8.250 nan 0.000 0.442 117 N N 0.338 118.997 118.700 -0.069 0.000 2.331 117 N HA -0.099 4.640 4.740 -0.001 0.000 0.180 117 N C 1.436 176.950 175.510 0.006 0.000 1.019 117 N CA 0.730 53.756 53.050 -0.039 0.000 0.881 117 N CB -0.147 38.263 38.487 -0.128 0.000 0.972 117 N HN 0.155 nan 8.380 nan 0.000 0.435 118 L N -0.098 121.115 121.223 -0.016 0.000 2.072 118 L HA -0.065 4.274 4.340 -0.001 0.000 0.205 118 L C 2.083 179.049 176.870 0.161 0.000 1.079 118 L CA 1.352 56.216 54.840 0.040 0.000 0.752 118 L CB -0.869 41.164 42.059 -0.043 0.000 0.906 118 L HN 0.116 nan 8.230 nan 0.000 0.436 119 Y N 0.533 120.896 120.300 0.107 0.000 2.128 119 Y HA -0.273 4.276 4.550 -0.001 0.000 0.284 119 Y C 2.460 178.493 175.900 0.222 0.000 1.154 119 Y CA 2.240 60.480 58.100 0.233 0.000 1.149 119 Y CB -0.051 38.577 38.460 0.280 0.000 0.976 119 Y HN 0.323 nan 8.280 nan 0.000 0.505 120 E N -0.284 120.051 120.200 0.225 0.000 2.204 120 E HA -0.189 4.160 4.350 -0.001 0.000 0.194 120 E C 2.164 178.767 176.600 0.006 0.000 0.989 120 E CA 0.565 57.027 56.400 0.103 0.000 0.824 120 E CB -0.064 29.719 29.700 0.137 0.000 0.756 120 E HN 0.298 nan 8.360 nan 0.000 0.477 121 K N 0.804 121.215 120.400 0.019 0.000 2.097 121 K HA -0.127 4.192 4.320 -0.001 0.000 0.206 121 K C 1.939 178.503 176.600 -0.062 0.000 1.049 121 K CA 0.881 57.169 56.287 0.001 0.000 0.933 121 K CB 0.093 32.616 32.500 0.039 0.000 0.717 121 K HN 0.039 nan 8.250 nan 0.000 0.442 122 V N 0.639 120.480 119.914 -0.123 0.000 2.379 122 V HA -0.111 4.009 4.120 -0.001 0.000 0.243 122 V C 2.532 178.288 176.094 -0.562 0.000 1.035 122 V CA 1.366 63.471 62.300 -0.326 0.000 1.035 122 V CB -0.464 31.160 31.823 -0.331 0.000 0.673 122 V HN 0.337 nan 8.190 nan 0.000 0.457 123 R N 0.102 120.310 120.500 -0.486 0.000 2.105 123 R HA -0.197 4.142 4.340 -0.001 0.000 0.239 123 R C 2.494 178.668 176.300 -0.210 0.000 1.135 123 R CA 1.904 57.804 56.100 -0.334 0.000 0.967 123 R CB -0.419 29.844 30.300 -0.062 0.000 0.861 123 R HN 0.439 nan 8.270 nan 0.000 0.442 124 S N -0.045 115.567 115.700 -0.146 0.000 2.399 124 S HA -0.178 4.292 4.470 -0.001 0.000 0.231 124 S C 1.779 176.327 174.600 -0.087 0.000 1.022 124 S CA 1.427 59.576 58.200 -0.085 0.000 0.983 124 S CB -0.009 63.162 63.200 -0.048 0.000 0.803 124 S HN 0.465 nan 8.310 nan 0.000 0.480 125 Q N -0.320 119.408 119.800 -0.119 0.000 2.165 125 Q HA 0.195 4.535 4.340 -0.001 0.000 0.197 125 Q C 2.047 178.044 176.000 -0.004 0.000 0.952 125 Q CA 0.812 56.593 55.803 -0.037 0.000 0.848 125 Q CB 0.044 28.741 28.738 -0.069 0.000 0.931 125 Q HN 0.485 nan 8.270 nan 0.000 0.470 126 L N -0.056 121.025 121.223 -0.237 0.000 2.131 126 L HA -0.005 4.334 4.340 -0.001 0.000 0.206 126 L C 0.873 177.810 176.870 0.112 0.000 1.087 126 L CA 0.490 55.208 54.840 -0.202 0.000 0.767 126 L CB -0.332 41.399 42.059 -0.547 0.000 0.917 126 L HN 0.125 nan 8.230 nan 0.000 0.441 127 K N 0.235 120.626 120.400 -0.015 0.000 1.779 127 K HA -0.316 4.003 4.320 -0.001 0.000 0.128 127 K C 0.688 177.378 176.600 0.151 0.000 1.288 127 K CA 1.864 58.169 56.287 0.030 0.000 0.398 127 K CB -1.109 31.331 32.500 -0.101 0.000 0.609 127 K HN 0.408 nan 8.250 nan 0.000 0.874 128 N N 1.458 120.322 118.700 0.273 0.000 2.295 128 N HA 0.059 4.798 4.740 -0.001 0.000 0.221 128 N C 0.133 175.914 175.510 0.452 0.000 1.129 128 N CA 0.328 53.573 53.050 0.326 0.000 0.836 128 N CB 0.020 38.660 38.487 0.254 0.000 1.040 128 N HN 0.270 nan 8.380 nan 0.000 0.494 129 N N 0.169 119.158 118.700 0.482 0.000 2.467 129 N HA 0.156 4.895 4.740 -0.001 0.000 0.184 129 N C -0.261 175.454 175.510 0.342 0.000 1.106 129 N CA 0.302 53.649 53.050 0.494 0.000 0.892 129 N CB 0.468 39.288 38.487 0.556 0.000 0.969 129 N HN 0.513 nan 8.380 nan 0.000 0.454 130 A N -0.411 122.456 122.820 0.078 0.000 2.498 130 A HA 0.494 4.814 4.320 -0.001 0.000 0.298 130 A C -0.670 176.755 177.584 -0.265 0.000 1.075 130 A CA -0.724 51.124 52.037 -0.316 0.000 0.714 130 A CB 1.833 20.509 19.000 -0.540 0.000 1.299 130 A HN -0.051 nan 8.150 nan 0.000 0.407 131 K N 1.321 121.430 120.400 -0.486 0.000 2.234 131 K HA 0.248 4.567 4.320 -0.001 0.000 0.277 131 K C -0.685 175.839 176.600 -0.127 0.000 1.038 131 K CA -0.156 55.976 56.287 -0.259 0.000 0.888 131 K CB 0.724 33.016 32.500 -0.347 0.000 1.091 131 K HN 0.776 nan 8.250 nan 0.000 0.467 132 E N 4.489 124.656 120.200 -0.056 0.000 2.081 132 E HA -0.001 4.349 4.350 -0.001 0.000 0.270 132 E C 0.772 177.289 176.600 -0.138 0.000 1.180 132 E CA -0.034 56.273 56.400 -0.154 0.000 0.926 132 E CB 0.390 30.037 29.700 -0.089 0.000 1.035 132 E HN 0.555 nan 8.360 nan 0.000 0.418 133 I N 2.691 123.162 120.570 -0.164 0.000 2.676 133 I HA -0.041 4.128 4.170 -0.001 0.000 0.259 133 I C 1.143 177.209 176.117 -0.084 0.000 1.194 133 I CA 0.611 61.852 61.300 -0.098 0.000 1.473 133 I CB -0.282 37.674 38.000 -0.073 0.000 1.096 133 I HN 0.714 nan 8.210 nan 0.000 0.443 134 G N 0.867 109.596 108.800 -0.119 0.000 2.746 134 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.685 134 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.685 134 G C 0.232 175.115 174.900 -0.029 0.000 1.350 134 G CA -0.177 44.871 45.100 -0.088 0.000 0.837 134 G HN 0.305 nan 8.290 nan 0.000 0.564 135 N N -1.105 117.613 118.700 0.031 0.000 2.829 135 N HA 0.040 4.780 4.740 -0.001 0.000 0.250 135 N C 1.854 177.398 175.510 0.056 0.000 1.090 135 N CA 3.149 56.227 53.050 0.046 0.000 0.781 135 N CB -1.140 37.370 38.487 0.038 0.000 1.124 135 N HN 2.737 nan 8.380 nan 0.000 0.559 136 G N -2.151 106.687 108.800 0.063 0.000 2.148 136 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.254 136 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.254 136 G C 0.379 175.393 174.900 0.190 0.000 0.981 136 G CA 0.494 45.687 45.100 0.155 0.000 0.670 136 G HN 0.658 nan 8.290 nan 0.000 0.528 137 C N -0.193 119.110 119.300 0.006 0.000 2.366 137 C HA 0.831 5.291 4.460 -0.001 0.000 0.345 137 C C 0.027 174.809 174.990 -0.346 0.000 1.209 137 C CA -0.807 58.194 59.018 -0.027 0.000 2.050 137 C CB 0.553 28.330 27.740 0.062 0.000 2.359 137 C HN 0.298 nan 8.230 nan 0.000 0.527 138 F N 1.215 121.135 119.950 -0.050 0.000 2.507 138 F HA 0.429 4.956 4.527 -0.001 0.000 0.325 138 F C 0.248 175.841 175.800 -0.346 0.000 1.116 138 F CA -0.466 57.373 58.000 -0.268 0.000 0.930 138 F CB 1.066 39.782 39.000 -0.472 0.000 1.146 138 F HN 0.549 nan 8.300 nan 0.000 0.447 139 E N 3.740 123.815 120.200 -0.208 0.000 2.109 139 E HA 0.347 4.696 4.350 -0.001 0.000 0.278 139 E C -1.190 175.164 176.600 -0.410 0.000 0.954 139 E CA -0.646 55.618 56.400 -0.227 0.000 0.779 139 E CB 0.711 30.305 29.700 -0.177 0.000 1.093 139 E HN 0.400 nan 8.360 nan 0.000 0.401 140 F N 3.095 122.893 119.950 -0.254 0.000 2.529 140 F HA 0.028 4.554 4.527 -0.001 0.000 0.365 140 F C 0.647 176.266 175.800 -0.302 0.000 1.102 140 F CA 0.053 57.831 58.000 -0.371 0.000 1.271 140 F CB 0.372 39.047 39.000 -0.542 0.000 1.120 140 F HN 0.625 nan 8.300 nan 0.000 0.579 141 Y N 0.894 121.245 120.300 0.085 0.000 2.477 141 Y HA 0.061 4.610 4.550 -0.001 0.000 0.303 141 Y C 0.368 176.371 175.900 0.172 0.000 1.202 141 Y CA -0.114 58.059 58.100 0.120 0.000 1.282 141 Y CB -1.341 37.208 38.460 0.148 0.000 1.071 141 Y HN 0.559 nan 8.280 nan 0.000 0.510 142 H N -3.676 115.547 119.070 0.254 0.000 2.990 142 H HA 0.484 5.040 4.556 -0.001 0.000 0.343 142 H C -0.931 174.410 175.328 0.021 0.000 1.270 142 H CA -1.715 54.415 56.048 0.137 0.000 1.118 142 H CB 0.717 30.562 29.762 0.138 0.000 1.861 142 H HN -0.250 nan 8.280 nan 0.000 0.544 143 K N 0.572 121.062 120.400 0.150 0.000 2.412 143 K HA 0.289 4.609 4.320 -0.001 0.000 0.281 143 K C -1.047 175.509 176.600 -0.074 0.000 1.027 143 K CA -0.061 56.233 56.287 0.012 0.000 0.989 143 K CB 0.381 32.908 32.500 0.045 0.000 0.935 143 K HN 0.568 nan 8.250 nan 0.000 0.475 144 c N 5.586 123.989 118.600 -0.328 0.000 2.455 144 c HA 0.236 4.805 4.570 -0.001 0.000 0.321 144 c C -0.481 173.410 174.090 -0.332 0.000 1.102 144 c CA -0.961 55.074 56.329 -0.490 0.000 1.413 144 c CB -0.945 40.850 42.510 -1.191 0.000 1.952 144 c HN 0.928 nan 8.230 nan 0.000 0.428 145 D N 3.725 124.006 120.400 -0.198 0.000 2.447 145 D HA 0.179 4.818 4.640 -0.001 0.000 0.265 145 D C 0.951 177.144 176.300 -0.177 0.000 1.250 145 D CA -0.374 53.529 54.000 -0.161 0.000 1.046 145 D CB 0.543 41.291 40.800 -0.086 0.000 1.095 145 D HN 0.352 nan 8.370 nan 0.000 0.555 146 N N -1.034 117.572 118.700 -0.157 0.000 2.149 146 N HA -0.145 4.594 4.740 -0.001 0.000 0.188 146 N C 1.740 177.206 175.510 -0.074 0.000 1.019 146 N CA 2.143 55.111 53.050 -0.137 0.000 0.857 146 N CB -0.826 37.597 38.487 -0.106 0.000 0.997 146 N HN 0.744 nan 8.380 nan 0.000 0.426 147 T N -2.089 112.435 114.554 -0.051 0.000 2.812 147 T HA -0.115 4.234 4.350 -0.001 0.000 0.264 147 T C 2.379 177.074 174.700 -0.009 0.000 1.042 147 T CA 1.012 63.100 62.100 -0.019 0.000 1.140 147 T CB -1.082 67.782 68.868 -0.007 0.000 0.870 147 T HN 0.364 nan 8.240 nan 0.000 0.445 148 c N 1.842 120.428 118.600 -0.023 0.000 2.413 148 c HA -0.054 4.515 4.570 -0.001 0.000 0.276 148 c C 2.738 176.799 174.090 -0.048 0.000 1.236 148 c CA 0.988 57.304 56.329 -0.021 0.000 1.735 148 c CB -1.471 40.969 42.510 -0.116 0.000 2.031 148 c HN 0.487 nan 8.230 nan 0.000 0.474 149 M N 0.589 120.117 119.600 -0.120 0.000 2.144 149 M HA -0.138 4.342 4.480 -0.001 0.000 0.260 149 M C 2.040 178.306 176.300 -0.057 0.000 1.067 149 M CA 1.834 57.072 55.300 -0.104 0.000 1.095 149 M CB -1.453 31.088 32.600 -0.097 0.000 1.365 149 M HN 0.589 nan 8.290 nan 0.000 0.406 150 E N -0.319 119.864 120.200 -0.028 0.000 2.216 150 E HA -0.085 4.264 4.350 -0.001 0.000 0.192 150 E C 1.985 178.590 176.600 0.008 0.000 0.988 150 E CA 1.160 57.552 56.400 -0.014 0.000 0.834 150 E CB -0.027 29.678 29.700 0.007 0.000 0.772 150 E HN 0.552 nan 8.360 nan 0.000 0.479 151 S N 0.535 116.259 115.700 0.040 0.000 2.419 151 S HA -0.124 4.345 4.470 -0.001 0.000 0.235 151 S C 2.106 176.778 174.600 0.120 0.000 1.019 151 S CA 1.007 59.259 58.200 0.087 0.000 0.982 151 S CB -0.315 62.955 63.200 0.117 0.000 0.789 151 S HN 0.049 nan 8.310 nan 0.000 0.490 152 V N 1.861 121.827 119.914 0.085 0.000 2.407 152 V HA -0.032 4.087 4.120 -0.001 0.000 0.245 152 V C 2.621 178.671 176.094 -0.073 0.000 1.041 152 V CA 1.785 64.095 62.300 0.017 0.000 1.040 152 V CB -0.665 31.125 31.823 -0.055 0.000 0.671 152 V HN 0.468 nan 8.190 nan 0.000 0.455 153 K N 1.711 122.018 120.400 -0.156 0.000 2.209 153 K HA -0.144 4.175 4.320 -0.001 0.000 0.204 153 K C 1.175 177.782 176.600 0.012 0.000 1.048 153 K CA 1.647 57.806 56.287 -0.214 0.000 0.940 153 K CB -0.243 32.095 32.500 -0.271 0.000 0.729 153 K HN 0.697 nan 8.250 nan 0.000 0.451 154 N N -1.029 117.691 118.700 0.033 0.000 2.328 154 N HA 0.106 4.845 4.740 -0.001 0.000 0.247 154 N C 0.471 176.021 175.510 0.066 0.000 1.165 154 N CA 0.302 53.391 53.050 0.065 0.000 0.873 154 N CB 0.929 39.453 38.487 0.062 0.000 1.125 154 N HN 0.140 nan 8.380 nan 0.000 0.513 155 G N -0.195 108.645 108.800 0.067 0.000 2.148 155 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.254 155 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.254 155 G C 0.448 175.403 174.900 0.091 0.000 0.981 155 G CA 0.693 45.837 45.100 0.074 0.000 0.670 155 G HN 0.742 nan 8.290 nan 0.000 0.528 156 T N -2.448 112.166 114.554 0.101 0.000 3.269 156 T HA 0.476 4.825 4.350 -0.001 0.000 0.269 156 T C 0.352 175.134 174.700 0.136 0.000 0.993 156 T CA -0.340 61.818 62.100 0.097 0.000 0.909 156 T CB 0.228 69.133 68.868 0.062 0.000 1.115 156 T HN 0.632 nan 8.240 nan 0.000 0.543 157 Y N 2.432 122.767 120.300 0.060 0.000 2.511 157 Y HA 0.258 4.807 4.550 -0.001 0.000 0.332 157 Y C 0.201 176.183 175.900 0.137 0.000 1.177 157 Y CA -0.600 57.559 58.100 0.100 0.000 1.422 157 Y CB 0.516 39.035 38.460 0.099 0.000 1.271 157 Y HN 0.212 nan 8.280 nan 0.000 0.550 158 D N 6.089 126.230 120.400 -0.431 0.000 2.456 158 D HA -0.040 4.599 4.640 -0.001 0.000 0.219 158 D C 0.379 176.424 176.300 -0.426 0.000 1.126 158 D CA -0.048 53.775 54.000 -0.295 0.000 0.890 158 D CB 0.253 40.913 40.800 -0.233 0.000 1.025 158 D HN 0.825 nan 8.370 nan 0.000 0.511 159 Y N 6.026 126.210 120.300 -0.193 0.000 2.097 159 Y HA -0.100 4.449 4.550 -0.001 0.000 0.282 159 Y C -1.088 174.812 175.900 0.000 0.000 1.152 159 Y CA 1.680 59.801 58.100 0.035 0.000 1.136 159 Y CB -0.917 37.652 38.460 0.181 0.000 0.975 159 Y HN 0.360 nan 8.280 nan 0.000 0.498 160 P HA -0.183 nan 4.420 nan 0.000 0.216 160 P C 1.188 178.326 177.300 -0.269 0.000 1.150 160 P CA 2.111 65.123 63.100 -0.147 0.000 0.837 160 P CB -0.158 31.529 31.700 -0.021 0.000 0.786 161 K N -1.091 119.107 120.400 -0.337 0.000 2.127 161 K HA -0.199 4.121 4.320 -0.001 0.000 0.208 161 K C 1.026 177.209 176.600 -0.696 0.000 1.047 161 K CA 1.634 57.587 56.287 -0.556 0.000 0.927 161 K CB -0.333 31.702 32.500 -0.776 0.000 0.716 161 K HN 0.197 nan 8.250 nan 0.000 0.450 162 Y N -0.787 119.267 120.300 -0.410 0.000 2.481 162 Y HA 0.115 4.665 4.550 -0.001 0.000 0.247 162 Y C 2.062 177.767 175.900 -0.325 0.000 1.151 162 Y CA 0.124 57.953 58.100 -0.451 0.000 1.238 162 Y CB 0.491 38.457 38.460 -0.824 0.000 1.179 162 Y HN 0.120 nan 8.280 nan 0.000 0.524 163 S N -0.125 115.423 115.700 -0.254 0.000 2.368 163 S HA -0.236 4.233 4.470 -0.001 0.000 0.225 163 S C 1.674 176.225 174.600 -0.082 0.000 1.030 163 S CA 1.609 59.662 58.200 -0.246 0.000 0.999 163 S CB -0.290 62.700 63.200 -0.351 0.000 0.844 163 S HN 0.512 nan 8.310 nan 0.000 0.459 164 E N 1.302 121.456 120.200 -0.077 0.000 2.031 164 E HA -0.168 4.181 4.350 -0.001 0.000 0.193 164 E C 2.255 178.853 176.600 -0.003 0.000 0.994 164 E CA 1.308 57.685 56.400 -0.038 0.000 0.800 164 E CB -0.221 29.451 29.700 -0.048 0.000 0.752 164 E HN 0.747 nan 8.360 nan 0.000 0.447 165 E N 0.325 120.532 120.200 0.012 0.000 2.070 165 E HA -0.279 4.070 4.350 -0.001 0.000 0.197 165 E C 1.984 178.656 176.600 0.119 0.000 1.004 165 E CA 1.230 57.671 56.400 0.069 0.000 0.805 165 E CB -0.108 29.655 29.700 0.106 0.000 0.744 165 E HN 0.253 nan 8.360 nan 0.000 0.451 166 A N 1.682 124.596 122.820 0.157 0.000 1.877 166 A HA -0.248 4.071 4.320 -0.001 0.000 0.216 166 A C 2.096 179.702 177.584 0.036 0.000 1.186 166 A CA 2.179 54.352 52.037 0.227 0.000 0.620 166 A CB -0.608 18.585 19.000 0.323 0.000 0.822 166 A HN 0.381 nan 8.150 nan 0.000 0.443 167 K N -0.276 120.126 120.400 0.002 0.000 2.217 167 K HA 0.061 4.380 4.320 -0.001 0.000 0.202 167 K C 1.726 178.283 176.600 -0.070 0.000 1.051 167 K CA 1.231 57.483 56.287 -0.058 0.000 0.952 167 K CB -0.442 32.047 32.500 -0.018 0.000 0.736 167 K HN 0.373 nan 8.250 nan 0.000 0.453 168 L N 1.392 122.597 121.223 -0.029 0.000 2.012 168 L HA -0.183 4.156 4.340 -0.001 0.000 0.210 168 L C 1.745 178.595 176.870 -0.034 0.000 1.073 168 L CA 1.375 56.203 54.840 -0.020 0.000 0.748 168 L CB -0.478 41.585 42.059 0.006 0.000 0.891 168 L HN 0.334 nan 8.230 nan 0.000 0.431 169 N N -0.634 118.052 118.700 -0.024 0.000 2.512 169 N HA -0.126 4.614 4.740 -0.001 0.000 0.183 169 N C 1.745 177.177 175.510 -0.129 0.000 1.073 169 N CA 0.675 53.722 53.050 -0.006 0.000 0.911 169 N CB -0.132 38.425 38.487 0.116 0.000 0.964 169 N HN 0.279 nan 8.380 nan 0.000 0.447 170 R N 0.386 120.698 120.500 -0.314 0.000 2.189 170 R HA 0.081 4.420 4.340 -0.001 0.000 0.203 170 R C 0.983 177.142 176.300 -0.235 0.000 1.012 170 R CA 0.861 56.627 56.100 -0.556 0.000 1.015 170 R CB 0.495 30.351 30.300 -0.740 0.000 0.938 170 R HN 0.272 nan 8.270 nan 0.000 0.472 171 E N -0.144 119.972 120.200 -0.140 0.000 2.949 171 E HA 0.005 4.355 4.350 -0.001 0.000 0.182 171 E C -0.179 176.397 176.600 -0.040 0.000 1.154 171 E CA -0.231 56.123 56.400 -0.076 0.000 1.205 171 E CB -0.265 29.396 29.700 -0.065 0.000 1.865 171 E HN 0.276 nan 8.360 nan 0.000 0.516 172 E N 0.000 120.181 120.200 -0.032 0.000 2.725 172 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 172 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 172 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 172 E HN 0.000 nan 8.360 nan 0.000 0.440