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 2ckz_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKVLEERNAF LSDYEVLKFL TDLEKKHLWD QKSLAALXXX XXXXXXXRPY DATA SEQUENCE NHPELQGITR NVVNYLSIXX XXXXXXXXXX XXXXXXXXXX XXXXISKMSD DATA SEQUENCE ESFAELMTKL NSFKLFKAEK LQIVNQLPAN MVHLYSIVEE CDARFDEKTI DATA SEQUENCE EEMLEIISAY A 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 K N 0.988 121.386 120.400 -0.003 0.000 2.472 2 K HA 0.063 4.382 4.320 -0.000 0.000 0.269 2 K C -0.103 176.492 176.600 -0.008 0.000 1.056 2 K CA 0.169 56.453 56.287 -0.005 0.000 1.158 2 K CB 0.546 33.043 32.500 -0.005 0.000 0.821 2 K HN 0.362 nan 8.250 nan 0.000 0.486 3 V N 6.704 126.612 119.914 -0.010 0.000 2.352 3 V HA -0.028 4.091 4.120 -0.000 0.000 0.253 3 V C 1.587 177.670 176.094 -0.018 0.000 1.083 3 V CA 0.106 62.397 62.300 -0.015 0.000 0.993 3 V CB -0.232 31.581 31.823 -0.017 0.000 1.111 3 V HN 0.685 nan 8.190 nan 0.000 0.490 4 L N 3.454 124.665 121.223 -0.018 0.000 2.013 4 L HA -0.079 4.261 4.340 -0.000 0.000 0.212 4 L C 0.751 177.606 176.870 -0.025 0.000 1.073 4 L CA 1.579 56.408 54.840 -0.019 0.000 0.753 4 L CB -0.136 41.911 42.059 -0.019 0.000 0.890 4 L HN 0.586 nan 8.230 nan 0.000 0.432 5 E N -1.122 119.057 120.200 -0.034 0.000 2.260 5 E HA 0.118 4.467 4.350 -0.000 0.000 0.266 5 E C 0.029 176.595 176.600 -0.057 0.000 0.887 5 E CA -0.215 56.158 56.400 -0.045 0.000 0.777 5 E CB 2.409 32.079 29.700 -0.052 0.000 1.205 5 E HN 0.067 nan 8.360 nan 0.000 0.414 6 E N 3.041 123.207 120.200 -0.057 0.000 2.017 6 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 6 E C -0.017 176.520 176.600 -0.105 0.000 0.997 6 E CA 1.127 57.488 56.400 -0.065 0.000 0.804 6 E CB 0.406 30.075 29.700 -0.051 0.000 0.757 6 E HN 0.265 nan 8.360 nan 0.000 0.448 7 R N 0.860 121.277 120.500 -0.139 0.000 2.312 7 R HA 0.166 4.505 4.340 -0.000 0.000 0.310 7 R C -0.077 176.084 176.300 -0.230 0.000 1.064 7 R CA -0.200 55.753 56.100 -0.246 0.000 0.983 7 R CB 0.731 30.821 30.300 -0.351 0.000 1.139 7 R HN 0.118 nan 8.270 nan 0.000 0.536 8 N N 1.636 120.222 118.700 -0.190 0.000 2.409 8 N HA 0.001 4.741 4.740 -0.000 0.000 0.179 8 N C -0.379 175.042 175.510 -0.148 0.000 1.032 8 N CA 0.910 53.879 53.050 -0.136 0.000 0.898 8 N CB 0.517 38.944 38.487 -0.100 0.000 0.971 8 N HN 0.636 nan 8.380 nan 0.000 0.441 9 A N -1.704 120.968 122.820 -0.246 0.000 2.452 9 A HA 0.464 4.784 4.320 -0.000 0.000 0.294 9 A C -1.802 175.576 177.584 -0.343 0.000 1.010 9 A CA -0.820 51.097 52.037 -0.201 0.000 0.613 9 A CB -0.107 18.859 19.000 -0.057 0.000 1.363 9 A HN 0.050 nan 8.150 nan 0.000 0.463 10 F N -0.197 119.745 119.950 -0.013 0.000 2.458 10 F HA 0.738 5.264 4.527 -0.001 0.000 0.330 10 F C 0.167 175.960 175.800 -0.012 0.000 1.082 10 F CA -0.636 57.358 58.000 -0.009 0.000 0.995 10 F CB 1.804 40.804 39.000 0.001 0.000 1.170 10 F HN 0.395 nan 8.300 nan 0.000 0.478 11 L N 2.361 123.683 121.223 0.165 0.000 2.349 11 L HA 0.383 4.723 4.340 -0.000 0.000 0.278 11 L C -0.137 176.795 176.870 0.104 0.000 0.996 11 L CA -0.805 54.089 54.840 0.089 0.000 0.825 11 L CB 1.903 43.969 42.059 0.012 0.000 1.243 11 L HN 0.774 nan 8.230 nan 0.000 0.412 12 S N 0.539 116.300 115.700 0.101 0.000 2.573 12 S HA 0.022 4.492 4.470 -0.000 0.000 0.277 12 S C 0.699 175.360 174.600 0.103 0.000 1.346 12 S CA -0.672 57.590 58.200 0.103 0.000 1.034 12 S CB 1.042 64.316 63.200 0.124 0.000 0.879 12 S HN 0.571 nan 8.310 nan 0.000 0.528 13 D N 0.688 121.146 120.400 0.097 0.000 2.116 13 D HA -0.163 4.477 4.640 -0.000 0.000 0.193 13 D C 1.489 177.860 176.300 0.119 0.000 0.998 13 D CA 1.765 55.816 54.000 0.085 0.000 0.836 13 D CB -0.513 40.317 40.800 0.050 0.000 0.951 13 D HN 0.773 nan 8.370 nan 0.000 0.449 14 Y N 1.909 122.223 120.300 0.024 0.000 2.053 14 Y HA -0.288 4.262 4.550 -0.001 0.000 0.277 14 Y C 2.388 178.321 175.900 0.054 0.000 1.159 14 Y CA 2.158 60.276 58.100 0.031 0.000 1.125 14 Y CB -0.466 38.008 38.460 0.023 0.000 0.969 14 Y HN -0.136 nan 8.280 nan 0.000 0.492 15 E N -0.112 120.079 120.200 -0.016 0.000 2.070 15 E HA -0.179 4.171 4.350 -0.000 0.000 0.197 15 E C 2.187 178.761 176.600 -0.044 0.000 1.004 15 E CA 2.001 58.345 56.400 -0.092 0.000 0.805 15 E CB -0.721 28.988 29.700 0.015 0.000 0.744 15 E HN 0.340 nan 8.360 nan 0.000 0.451 16 V N 0.849 120.774 119.914 0.018 0.000 2.295 16 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 16 V C 2.550 178.698 176.094 0.090 0.000 1.049 16 V CA 1.849 64.198 62.300 0.081 0.000 1.024 16 V CB -0.561 31.308 31.823 0.077 0.000 0.648 16 V HN 0.367 nan 8.190 nan 0.000 0.447 17 L N -0.274 120.958 121.223 0.015 0.000 2.012 17 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 17 L C 2.611 179.443 176.870 -0.063 0.000 1.073 17 L CA 2.245 57.084 54.840 -0.003 0.000 0.748 17 L CB -0.392 41.673 42.059 0.011 0.000 0.891 17 L HN 0.375 nan 8.230 nan 0.000 0.431 18 K N -0.242 120.025 120.400 -0.222 0.000 1.965 18 K HA -0.318 4.002 4.320 -0.000 0.000 0.218 18 K C 2.101 178.664 176.600 -0.062 0.000 1.048 18 K CA 2.292 58.443 56.287 -0.228 0.000 0.960 18 K CB -0.601 31.654 32.500 -0.409 0.000 0.732 18 K HN 0.137 nan 8.250 nan 0.000 0.444 19 F N 1.602 121.475 119.950 -0.127 0.000 2.158 19 F HA -0.293 4.234 4.527 -0.000 0.000 0.299 19 F C 1.586 177.375 175.800 -0.019 0.000 1.060 19 F CA 1.724 59.687 58.000 -0.062 0.000 1.284 19 F CB -0.087 38.887 39.000 -0.045 0.000 1.035 19 F HN 0.119 nan 8.300 nan 0.000 0.496 20 L N -1.303 119.892 121.223 -0.046 0.000 2.202 20 L HA -0.095 4.245 4.340 -0.000 0.000 0.205 20 L C 2.283 179.116 176.870 -0.062 0.000 1.083 20 L CA 1.256 56.046 54.840 -0.083 0.000 0.790 20 L CB -0.978 41.131 42.059 0.085 0.000 0.942 20 L HN 0.100 nan 8.230 nan 0.000 0.452 21 T N -0.364 114.166 114.554 -0.039 0.000 2.674 21 T HA -0.180 4.170 4.350 -0.000 0.000 0.265 21 T C 1.387 176.061 174.700 -0.043 0.000 1.039 21 T CA 1.616 63.708 62.100 -0.014 0.000 1.150 21 T CB -0.487 68.374 68.868 -0.012 0.000 0.864 21 T HN 0.454 nan 8.240 nan 0.000 0.427 22 D N 1.303 121.645 120.400 -0.097 0.000 2.350 22 D HA -0.027 4.613 4.640 -0.000 0.000 0.216 22 D C 1.897 178.084 176.300 -0.189 0.000 0.968 22 D CA 0.271 54.196 54.000 -0.124 0.000 0.894 22 D CB -0.493 40.235 40.800 -0.121 0.000 0.909 22 D HN 0.343 nan 8.370 nan 0.000 0.520 23 L N 0.197 121.283 121.223 -0.228 0.000 2.162 23 L HA 0.077 4.416 4.340 -0.000 0.000 0.205 23 L C 2.031 178.888 176.870 -0.023 0.000 1.086 23 L CA 1.366 56.061 54.840 -0.241 0.000 0.778 23 L CB -0.335 41.522 42.059 -0.337 0.000 0.928 23 L HN -0.109 nan 8.230 nan 0.000 0.446 24 E N -0.131 120.142 120.200 0.122 0.000 2.051 24 E HA -0.237 4.113 4.350 -0.000 0.000 0.192 24 E C 2.029 178.675 176.600 0.076 0.000 0.991 24 E CA 1.405 58.016 56.400 0.351 0.000 0.799 24 E CB -0.061 29.820 29.700 0.302 0.000 0.748 24 E HN 0.530 nan 8.360 nan 0.000 0.449 25 K N 1.043 121.429 120.400 -0.024 0.000 1.991 25 K HA -0.207 4.113 4.320 -0.000 0.000 0.212 25 K C 2.228 178.707 176.600 -0.202 0.000 1.049 25 K CA 1.325 57.561 56.287 -0.085 0.000 0.932 25 K CB -0.271 32.180 32.500 -0.081 0.000 0.717 25 K HN -0.042 nan 8.250 nan 0.000 0.441 26 K N 0.554 120.774 120.400 -0.302 0.000 2.286 26 K HA -0.190 4.130 4.320 -0.000 0.000 0.203 26 K C 1.063 177.278 176.600 -0.642 0.000 1.045 26 K CA 1.385 57.397 56.287 -0.458 0.000 0.935 26 K CB 0.036 32.194 32.500 -0.569 0.000 0.737 26 K HN 0.311 nan 8.250 nan 0.000 0.460 27 H N -0.011 118.730 119.070 -0.548 0.000 2.542 27 H HA 0.174 4.729 4.556 -0.000 0.000 0.283 27 H C -0.017 174.810 175.328 -0.835 0.000 1.059 27 H CA 0.297 55.809 56.048 -0.895 0.000 1.162 27 H CB 0.266 28.922 29.762 -1.842 0.000 1.539 27 H HN 0.113 nan 8.280 nan 0.000 0.543 28 L N -0.283 120.728 121.223 -0.353 0.000 3.634 28 L HA -0.246 4.094 4.340 -0.000 0.000 0.423 28 L C 0.288 177.130 176.870 -0.047 0.000 1.253 28 L CA 0.084 54.823 54.840 -0.169 0.000 0.885 28 L CB -1.485 40.501 42.059 -0.121 0.000 1.789 28 L HN 0.421 nan 8.230 nan 0.000 0.904 29 W N -0.560 120.772 121.300 0.054 0.000 3.058 29 W HA 0.180 4.839 4.660 -0.000 0.000 0.306 29 W C 1.024 177.558 176.519 0.025 0.000 1.188 29 W CA -0.244 57.128 57.345 0.045 0.000 1.651 29 W CB 0.033 29.524 29.460 0.052 0.000 1.051 29 W HN 0.197 nan 8.180 nan 0.000 0.592 30 D N 1.822 122.345 120.400 0.205 0.000 2.487 30 D HA -0.069 4.571 4.640 -0.000 0.000 0.243 30 D C 1.453 177.815 176.300 0.103 0.000 1.154 30 D CA 0.654 54.729 54.000 0.125 0.000 0.876 30 D CB 0.788 41.630 40.800 0.070 0.000 1.161 30 D HN 0.251 nan 8.370 nan 0.000 0.478 31 Q N 2.466 122.317 119.800 0.085 0.000 2.274 31 Q HA -0.297 4.043 4.340 -0.000 0.000 0.217 31 Q C 1.465 177.499 176.000 0.056 0.000 1.008 31 Q CA 1.546 57.388 55.803 0.065 0.000 0.925 31 Q CB -0.191 28.576 28.738 0.048 0.000 0.957 31 Q HN 0.492 nan 8.270 nan 0.000 0.416 32 K N 0.695 121.124 120.400 0.049 0.000 1.963 32 K HA -0.142 4.178 4.320 -0.000 0.000 0.216 32 K C 2.581 179.204 176.600 0.038 0.000 1.045 32 K CA 1.714 58.023 56.287 0.037 0.000 0.954 32 K CB -0.428 32.089 32.500 0.028 0.000 0.732 32 K HN 0.301 nan 8.250 nan 0.000 0.442 33 S N 2.013 117.736 115.700 0.039 0.000 2.374 33 S HA -0.181 4.289 4.470 -0.000 0.000 0.227 33 S C 2.210 176.840 174.600 0.051 0.000 1.037 33 S CA 1.195 59.416 58.200 0.035 0.000 1.024 33 S CB -0.891 62.323 63.200 0.023 0.000 0.861 33 S HN 0.200 nan 8.310 nan 0.000 0.456 34 L N 1.545 122.814 121.223 0.078 0.000 1.990 34 L HA -0.166 4.173 4.340 -0.000 0.000 0.213 34 L C 3.261 180.168 176.870 0.061 0.000 1.072 34 L CA 1.611 56.505 54.840 0.090 0.000 0.755 34 L CB -1.028 41.099 42.059 0.113 0.000 0.889 34 L HN 0.510 nan 8.230 nan 0.000 0.432 35 A N -0.268 122.582 122.820 0.050 0.000 1.902 35 A HA -0.151 4.168 4.320 -0.000 0.000 0.217 35 A C 2.421 180.023 177.584 0.031 0.000 1.181 35 A CA 1.669 53.728 52.037 0.037 0.000 0.623 35 A CB -0.714 18.305 19.000 0.031 0.000 0.818 35 A HN 0.441 nan 8.150 nan 0.000 0.443 36 A N -1.054 121.784 122.820 0.029 0.000 2.121 36 A HA 0.309 4.629 4.320 -0.000 0.000 0.218 36 A C 1.130 178.727 177.584 0.023 0.000 1.154 36 A CA 0.564 52.614 52.037 0.022 0.000 0.679 36 A CB -0.369 18.642 19.000 0.018 0.000 0.795 36 A HN 0.457 nan 8.150 nan 0.000 0.458 49 P HA -0.346 nan 4.420 nan 0.000 0.290 49 P C -0.705 176.634 177.300 0.065 0.000 1.746 49 P CA 0.994 64.090 63.100 -0.006 0.000 1.606 49 P CB -0.309 31.419 31.700 0.046 0.000 0.470 50 Y N 0.656 120.900 120.300 -0.092 0.000 2.567 50 Y HA 0.463 5.013 4.550 -0.001 0.000 0.333 50 Y C 0.769 176.752 175.900 0.138 0.000 1.106 50 Y CA -0.874 57.209 58.100 -0.029 0.000 1.157 50 Y CB 1.328 39.616 38.460 -0.287 0.000 1.277 50 Y HN 0.384 nan 8.280 nan 0.000 0.490 51 N N 2.414 120.862 118.700 -0.419 0.000 2.918 51 N HA 0.118 4.858 4.740 -0.000 0.000 0.270 51 N C -1.710 173.713 175.510 -0.144 0.000 1.536 51 N CA -0.047 52.889 53.050 -0.190 0.000 0.877 51 N CB -0.195 38.184 38.487 -0.181 0.000 1.190 51 N HN 0.653 nan 8.380 nan 0.000 0.492 52 H N 1.333 120.403 119.070 0.000 0.000 2.597 52 H HA 0.240 4.796 4.556 -0.000 0.000 0.225 52 H C -2.425 172.959 175.328 0.093 0.000 1.422 52 H CA -1.440 54.657 56.048 0.083 0.000 1.335 52 H CB 0.832 30.777 29.762 0.306 0.000 1.783 52 H HN 0.322 nan 8.280 nan 0.000 0.513 53 P HA 0.037 nan 4.420 nan 0.000 0.238 53 P C 0.191 177.393 177.300 -0.163 0.000 1.679 53 P CA 0.769 63.815 63.100 -0.089 0.000 1.080 53 P CB 0.161 31.822 31.700 -0.065 0.000 1.961 54 E N -0.333 119.761 120.200 -0.177 0.000 2.209 54 E HA 0.008 4.358 4.350 -0.000 0.000 0.192 54 E C 1.020 177.588 176.600 -0.054 0.000 0.979 54 E CA -0.083 56.219 56.400 -0.163 0.000 1.419 54 E CB -0.313 29.222 29.700 -0.276 0.000 3.128 54 E HN 0.127 nan 8.360 nan 0.000 0.975 55 L N 1.428 122.687 121.223 0.060 0.000 2.446 55 L HA 0.156 4.496 4.340 -0.000 0.000 0.219 55 L C 1.829 178.614 176.870 -0.142 0.000 1.116 55 L CA 1.273 56.201 54.840 0.147 0.000 0.844 55 L CB 0.242 42.550 42.059 0.414 0.000 0.970 55 L HN 0.078 nan 8.230 nan 0.000 0.457 56 Q N -1.067 118.533 119.800 -0.334 0.000 2.123 56 Q HA 0.017 4.357 4.340 -0.000 0.000 0.196 56 Q C 2.123 177.944 176.000 -0.299 0.000 0.958 56 Q CA 0.907 56.354 55.803 -0.592 0.000 0.841 56 Q CB -0.378 27.928 28.738 -0.721 0.000 0.915 56 Q HN 0.595 nan 8.270 nan 0.000 0.455 57 G N 2.038 110.721 108.800 -0.195 0.000 2.556 57 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.220 57 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.220 57 G C 1.454 176.302 174.900 -0.088 0.000 1.156 57 G CA 1.540 46.566 45.100 -0.123 0.000 0.766 57 G HN 0.369 nan 8.290 nan 0.000 0.583 58 I N -1.162 119.369 120.570 -0.065 0.000 2.512 58 I HA 0.039 4.209 4.170 -0.000 0.000 0.247 58 I C 2.758 178.865 176.117 -0.017 0.000 1.094 58 I CA 1.207 62.492 61.300 -0.024 0.000 1.427 58 I CB -1.220 36.788 38.000 0.013 0.000 1.149 58 I HN -0.047 nan 8.210 nan 0.000 0.438 59 T N 1.194 115.727 114.554 -0.034 0.000 2.565 59 T HA -0.280 4.069 4.350 -0.000 0.000 0.265 59 T C 2.042 176.723 174.700 -0.031 0.000 1.082 59 T CA 2.454 64.544 62.100 -0.017 0.000 1.173 59 T CB -0.405 68.431 68.868 -0.053 0.000 0.864 59 T HN 0.179 nan 8.240 nan 0.000 0.425 60 R N 1.636 122.071 120.500 -0.109 0.000 2.083 60 R HA -0.054 4.286 4.340 -0.000 0.000 0.237 60 R C 2.236 178.524 176.300 -0.020 0.000 1.137 60 R CA 1.621 57.675 56.100 -0.077 0.000 0.951 60 R CB -0.810 29.409 30.300 -0.136 0.000 0.851 60 R HN 0.359 nan 8.270 nan 0.000 0.434 61 N N -0.432 118.255 118.700 -0.023 0.000 2.080 61 N HA -0.123 4.617 4.740 -0.000 0.000 0.189 61 N C 1.797 177.351 175.510 0.073 0.000 1.036 61 N CA 1.713 54.770 53.050 0.012 0.000 0.846 61 N CB -0.529 37.950 38.487 -0.015 0.000 1.015 61 N HN 0.055 nan 8.380 nan 0.000 0.423 62 V N 1.278 121.239 119.914 0.078 0.000 2.287 62 V HA -0.184 3.935 4.120 -0.000 0.000 0.248 62 V C 2.477 178.659 176.094 0.146 0.000 1.053 62 V CA 1.248 63.637 62.300 0.148 0.000 1.027 62 V CB -0.621 31.278 31.823 0.127 0.000 0.646 62 V HN 0.068 nan 8.190 nan 0.000 0.447 63 V N 0.503 120.472 119.914 0.092 0.000 2.392 63 V HA -0.260 3.860 4.120 -0.000 0.000 0.249 63 V C 2.286 178.422 176.094 0.069 0.000 1.059 63 V CA 2.106 64.449 62.300 0.071 0.000 1.051 63 V CB -0.861 30.992 31.823 0.051 0.000 0.658 63 V HN 0.584 nan 8.190 nan 0.000 0.455 64 N N -0.680 118.067 118.700 0.079 0.000 2.171 64 N HA -0.159 4.581 4.740 -0.000 0.000 0.184 64 N C 1.877 177.456 175.510 0.116 0.000 1.021 64 N CA 1.546 54.643 53.050 0.078 0.000 0.854 64 N CB -0.284 38.244 38.487 0.067 0.000 0.994 64 N HN 0.615 nan 8.380 nan 0.000 0.426 65 Y N 1.676 121.986 120.300 0.016 0.000 2.274 65 Y HA 0.025 4.575 4.550 -0.000 0.000 0.290 65 Y C 1.913 177.830 175.900 0.028 0.000 1.145 65 Y CA 0.997 59.108 58.100 0.019 0.000 1.203 65 Y CB -0.368 38.102 38.460 0.017 0.000 0.984 65 Y HN -0.021 nan 8.280 nan 0.000 0.533 66 L N 0.151 121.329 121.223 -0.075 0.000 2.599 66 L HA 0.038 4.378 4.340 -0.000 0.000 0.230 66 L C 0.493 177.310 176.870 -0.089 0.000 1.141 66 L CA 0.785 55.534 54.840 -0.151 0.000 0.877 66 L CB -0.321 41.726 42.059 -0.021 0.000 1.009 66 L HN 0.252 nan 8.230 nan 0.000 0.447 67 S N -0.463 115.206 115.700 -0.052 0.000 2.062 67 S HA 0.591 5.060 4.470 -0.000 0.000 0.163 67 S C -0.332 174.256 174.600 -0.021 0.000 1.612 67 S CA -0.632 57.557 58.200 -0.019 0.000 1.251 67 S CB 0.291 63.500 63.200 0.015 0.000 1.174 67 S HN 0.062 nan 8.310 nan 0.000 0.428 96 S N 3.393 119.107 115.700 0.022 0.000 2.472 96 S HA 0.567 5.037 4.470 -0.000 0.000 0.303 96 S C -0.160 174.461 174.600 0.036 0.000 1.099 96 S CA -0.756 57.465 58.200 0.035 0.000 1.077 96 S CB 2.529 65.741 63.200 0.019 0.000 1.031 96 S HN 0.730 nan 8.310 nan 0.000 0.487 97 K N 1.087 121.517 120.400 0.049 0.000 2.399 97 K HA 0.215 4.535 4.320 -0.000 0.000 0.196 97 K C 0.750 177.386 176.600 0.061 0.000 1.103 97 K CA 0.209 56.524 56.287 0.047 0.000 0.986 97 K CB 0.209 32.736 32.500 0.045 0.000 0.952 97 K HN 0.812 nan 8.250 nan 0.000 0.541 98 M N 0.934 120.582 119.600 0.081 0.000 2.227 98 M HA 0.236 4.716 4.480 -0.000 0.000 0.316 98 M C 0.328 176.684 176.300 0.093 0.000 1.144 98 M CA -0.390 54.971 55.300 0.102 0.000 1.121 98 M CB 0.841 33.510 32.600 0.114 0.000 1.440 98 M HN -0.165 nan 8.290 nan 0.000 0.473 99 S N -0.033 115.726 115.700 0.099 0.000 2.614 99 S HA 0.135 4.605 4.470 -0.000 0.000 0.265 99 S C 0.430 175.086 174.600 0.093 0.000 1.303 99 S CA -0.531 57.717 58.200 0.080 0.000 1.000 99 S CB 0.803 64.049 63.200 0.078 0.000 0.935 99 S HN 0.760 nan 8.310 nan 0.000 0.551 100 D N 0.727 121.159 120.400 0.053 0.000 2.149 100 D HA -0.153 4.486 4.640 -0.000 0.000 0.198 100 D C 1.640 177.999 176.300 0.098 0.000 0.990 100 D CA 1.542 55.565 54.000 0.038 0.000 0.839 100 D CB -0.133 40.667 40.800 0.000 0.000 0.948 100 D HN 0.840 nan 8.370 nan 0.000 0.460 101 E N 0.628 120.880 120.200 0.086 0.000 2.015 101 E HA -0.117 4.232 4.350 -0.000 0.000 0.191 101 E C 2.164 178.828 176.600 0.107 0.000 0.991 101 E CA 0.805 57.259 56.400 0.090 0.000 0.802 101 E CB 0.206 29.950 29.700 0.074 0.000 0.759 101 E HN -0.044 nan 8.360 nan 0.000 0.447 102 S N 0.478 116.249 115.700 0.118 0.000 2.359 102 S HA -0.217 4.252 4.470 -0.000 0.000 0.222 102 S C 1.551 176.107 174.600 -0.072 0.000 1.038 102 S CA 1.438 59.703 58.200 0.107 0.000 1.051 102 S CB -0.672 62.642 63.200 0.189 0.000 0.944 102 S HN 0.396 nan 8.310 nan 0.000 0.433 103 F N 2.552 122.417 119.950 -0.141 0.000 2.054 103 F HA -0.377 4.149 4.527 -0.001 0.000 0.294 103 F C 2.375 178.079 175.800 -0.160 0.000 1.126 103 F CA 1.859 59.756 58.000 -0.171 0.000 1.226 103 F CB -1.035 37.913 39.000 -0.087 0.000 0.947 103 F HN 0.199 nan 8.300 nan 0.000 0.509 104 A N -0.175 122.774 122.820 0.215 0.000 1.896 104 A HA -0.336 3.984 4.320 -0.000 0.000 0.220 104 A C 2.106 179.657 177.584 -0.055 0.000 1.206 104 A CA 2.343 54.447 52.037 0.111 0.000 0.647 104 A CB -1.316 17.765 19.000 0.136 0.000 0.828 104 A HN 0.681 nan 8.150 nan 0.000 0.455 105 E N -1.066 119.108 120.200 -0.043 0.000 2.021 105 E HA -0.240 4.109 4.350 -0.000 0.000 0.200 105 E C 2.028 178.560 176.600 -0.113 0.000 1.015 105 E CA 1.459 57.850 56.400 -0.015 0.000 0.824 105 E CB -0.382 29.389 29.700 0.117 0.000 0.762 105 E HN 0.523 nan 8.360 nan 0.000 0.454 106 L N 0.851 121.849 121.223 -0.376 0.000 1.956 106 L HA -0.237 4.103 4.340 -0.000 0.000 0.216 106 L C 2.426 179.087 176.870 -0.348 0.000 1.073 106 L CA 2.070 56.614 54.840 -0.494 0.000 0.762 106 L CB -0.713 40.722 42.059 -1.041 0.000 0.889 106 L HN 0.189 nan 8.230 nan 0.000 0.433 107 M N -0.793 118.485 119.600 -0.537 0.000 2.255 107 M HA -0.206 4.274 4.480 -0.000 0.000 0.259 107 M C 1.903 178.087 176.300 -0.193 0.000 1.071 107 M CA 2.295 57.309 55.300 -0.478 0.000 1.074 107 M CB -0.866 31.275 32.600 -0.764 0.000 1.384 107 M HN 0.439 nan 8.290 nan 0.000 0.415 108 T N -0.508 113.967 114.554 -0.132 0.000 2.901 108 T HA -0.017 4.333 4.350 -0.000 0.000 0.252 108 T C 1.755 176.433 174.700 -0.037 0.000 1.035 108 T CA 1.038 63.105 62.100 -0.055 0.000 1.142 108 T CB 0.021 68.872 68.868 -0.028 0.000 0.869 108 T HN 0.374 nan 8.240 nan 0.000 0.442 109 K N 1.016 121.405 120.400 -0.018 0.000 2.074 109 K HA -0.033 4.287 4.320 -0.000 0.000 0.209 109 K C 2.204 178.856 176.600 0.086 0.000 1.048 109 K CA 1.127 57.431 56.287 0.028 0.000 0.926 109 K CB -0.446 32.119 32.500 0.108 0.000 0.713 109 K HN 0.278 nan 8.250 nan 0.000 0.444 110 L N 1.263 122.557 121.223 0.118 0.000 2.042 110 L HA -0.237 4.102 4.340 -0.000 0.000 0.210 110 L C 1.937 178.937 176.870 0.217 0.000 1.076 110 L CA 1.025 56.011 54.840 0.244 0.000 0.749 110 L CB -0.613 41.490 42.059 0.074 0.000 0.893 110 L HN 0.269 nan 8.230 nan 0.000 0.432 111 N N -0.453 118.284 118.700 0.062 0.000 2.430 111 N HA -0.181 4.559 4.740 -0.000 0.000 0.186 111 N C 1.960 177.447 175.510 -0.039 0.000 1.032 111 N CA 1.354 54.423 53.050 0.032 0.000 0.893 111 N CB -0.105 38.384 38.487 0.002 0.000 0.957 111 N HN 0.232 nan 8.380 nan 0.000 0.442 112 S N -0.431 115.158 115.700 -0.184 0.000 2.507 112 S HA 0.005 4.475 4.470 -0.000 0.000 0.235 112 S C 0.314 174.559 174.600 -0.591 0.000 0.988 112 S CA 0.500 58.428 58.200 -0.453 0.000 0.944 112 S CB -0.023 62.758 63.200 -0.699 0.000 0.762 112 S HN 0.123 nan 8.310 nan 0.000 0.526 113 F N 0.869 120.869 119.950 0.084 0.000 2.523 113 F HA 0.497 5.024 4.527 -0.001 0.000 0.329 113 F C 0.614 176.500 175.800 0.144 0.000 1.061 113 F CA -1.251 56.841 58.000 0.154 0.000 0.967 113 F CB 1.129 40.283 39.000 0.257 0.000 1.218 113 F HN -0.337 nan 8.300 nan 0.000 0.480 114 K N 2.568 123.162 120.400 0.323 0.000 2.715 114 K HA 0.259 4.579 4.320 -0.000 0.000 0.248 114 K C -0.602 176.170 176.600 0.286 0.000 1.276 114 K CA 0.057 56.459 56.287 0.191 0.000 1.209 114 K CB -0.495 32.003 32.500 -0.003 0.000 1.509 114 K HN 0.425 nan 8.250 nan 0.000 0.261 115 L N 0.072 121.485 121.223 0.317 0.000 2.440 115 L HA 0.509 4.849 4.340 -0.000 0.000 0.262 115 L C 0.528 177.655 176.870 0.429 0.000 1.072 115 L CA -1.024 53.966 54.840 0.250 0.000 0.798 115 L CB 0.555 42.717 42.059 0.172 0.000 1.307 115 L HN 0.155 nan 8.230 nan 0.000 0.475 116 F N -0.275 119.717 119.950 0.070 0.000 2.457 116 F HA 0.236 4.763 4.527 0.000 0.000 0.330 116 F C 1.312 177.134 175.800 0.037 0.000 1.069 116 F CA -0.904 57.125 58.000 0.047 0.000 1.009 116 F CB 1.707 40.729 39.000 0.038 0.000 1.276 116 F HN 0.547 nan 8.300 nan 0.000 0.492 117 K N 1.244 121.763 120.400 0.198 0.000 1.977 117 K HA -0.233 4.087 4.320 -0.000 0.000 0.218 117 K C 1.874 178.544 176.600 0.117 0.000 1.051 117 K CA 1.962 58.313 56.287 0.108 0.000 0.953 117 K CB -0.568 31.959 32.500 0.045 0.000 0.727 117 K HN 0.737 nan 8.250 nan 0.000 0.445 118 A N 0.877 123.774 122.820 0.127 0.000 2.019 118 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 118 A C 1.904 179.546 177.584 0.097 0.000 1.164 118 A CA 1.742 53.841 52.037 0.104 0.000 0.644 118 A CB -0.454 18.608 19.000 0.104 0.000 0.805 118 A HN 0.591 nan 8.150 nan 0.000 0.449 119 E N -0.195 120.080 120.200 0.125 0.000 2.047 119 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 119 E C 2.056 178.673 176.600 0.028 0.000 0.987 119 E CA 1.410 57.844 56.400 0.058 0.000 0.799 119 E CB -0.106 29.611 29.700 0.028 0.000 0.752 119 E HN 0.605 nan 8.360 nan 0.000 0.449 120 K N 0.543 120.973 120.400 0.052 0.000 2.026 120 K HA -0.141 4.179 4.320 -0.000 0.000 0.208 120 K C 2.225 178.829 176.600 0.006 0.000 1.048 120 K CA 0.944 57.242 56.287 0.019 0.000 0.929 120 K CB -0.184 32.339 32.500 0.038 0.000 0.713 120 K HN 0.077 nan 8.250 nan 0.000 0.439 121 L N 1.294 122.541 121.223 0.040 0.000 2.043 121 L HA -0.297 4.043 4.340 -0.000 0.000 0.212 121 L C 2.641 179.532 176.870 0.035 0.000 1.075 121 L CA 1.545 56.417 54.840 0.052 0.000 0.752 121 L CB -0.322 41.776 42.059 0.066 0.000 0.891 121 L HN 0.300 nan 8.230 nan 0.000 0.432 122 Q N -0.413 119.402 119.800 0.025 0.000 2.016 122 Q HA -0.179 4.160 4.340 -0.000 0.000 0.200 122 Q C 2.356 178.342 176.000 -0.024 0.000 0.978 122 Q CA 1.417 57.228 55.803 0.015 0.000 0.833 122 Q CB -0.122 28.629 28.738 0.022 0.000 0.895 122 Q HN 0.499 nan 8.270 nan 0.000 0.427 123 I N 0.283 120.823 120.570 -0.051 0.000 2.185 123 I HA -0.328 3.841 4.170 -0.000 0.000 0.246 123 I C 2.287 178.349 176.117 -0.091 0.000 1.088 123 I CA 1.127 62.369 61.300 -0.096 0.000 1.347 123 I CB -0.322 37.617 38.000 -0.102 0.000 1.041 123 I HN 0.085 nan 8.210 nan 0.000 0.415 124 V N 0.788 120.658 119.914 -0.073 0.000 2.358 124 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 124 V C 2.161 178.249 176.094 -0.009 0.000 1.047 124 V CA 2.221 64.475 62.300 -0.077 0.000 1.035 124 V CB -0.666 31.101 31.823 -0.093 0.000 0.658 124 V HN 0.450 nan 8.190 nan 0.000 0.452 125 N N 0.690 119.401 118.700 0.018 0.000 2.216 125 N HA -0.118 4.622 4.740 -0.000 0.000 0.183 125 N C 1.157 176.680 175.510 0.021 0.000 1.017 125 N CA 1.059 54.132 53.050 0.039 0.000 0.861 125 N CB 0.076 38.592 38.487 0.048 0.000 0.986 125 N HN 0.740 nan 8.380 nan 0.000 0.428 126 Q N 0.393 120.187 119.800 -0.010 0.000 2.831 126 Q HA 0.273 4.613 4.340 -0.000 0.000 0.366 126 Q C -0.911 175.000 176.000 -0.149 0.000 0.899 126 Q CA -0.458 55.328 55.803 -0.029 0.000 0.987 126 Q CB -0.127 28.633 28.738 0.036 0.000 1.382 126 Q HN 0.073 nan 8.270 nan 0.000 0.403 127 L N 3.180 124.345 121.223 -0.097 0.000 2.877 127 L HA -0.044 4.296 4.340 -0.000 0.000 0.287 127 L C -1.782 174.958 176.870 -0.217 0.000 1.112 127 L CA -0.343 54.428 54.840 -0.114 0.000 0.986 127 L CB -0.640 41.405 42.059 -0.024 0.000 1.384 127 L HN 0.344 nan 8.230 nan 0.000 0.460 128 P HA 0.102 nan 4.420 nan 0.000 0.276 128 P C 0.136 177.351 177.300 -0.142 0.000 1.243 128 P CA -0.226 62.623 63.100 -0.419 0.000 0.768 128 P CB 1.776 33.237 31.700 -0.398 0.000 0.856 129 A N 5.030 127.822 122.820 -0.047 0.000 1.844 129 A HA -0.037 4.282 4.320 -0.000 0.000 0.212 129 A C 1.038 178.623 177.584 0.002 0.000 1.221 129 A CA 1.114 53.148 52.037 -0.006 0.000 0.607 129 A CB -1.137 17.878 19.000 0.024 0.000 0.878 129 A HN 0.726 nan 8.150 nan 0.000 0.451 130 N N -1.614 117.105 118.700 0.032 0.000 2.413 130 N HA 0.326 5.066 4.740 -0.000 0.000 0.266 130 N C 0.450 175.974 175.510 0.024 0.000 1.238 130 N CA -0.132 52.929 53.050 0.018 0.000 0.972 130 N CB 0.339 38.836 38.487 0.016 0.000 1.210 130 N HN 0.251 nan 8.380 nan 0.000 0.547 131 M N 0.055 119.649 119.600 -0.011 0.000 2.374 131 M HA -0.062 4.418 4.480 -0.000 0.000 0.264 131 M C 0.498 176.768 176.300 -0.050 0.000 1.067 131 M CA 1.048 56.333 55.300 -0.025 0.000 1.103 131 M CB 0.010 32.534 32.600 -0.128 0.000 1.402 131 M HN 0.472 nan 8.290 nan 0.000 0.444 132 V N -0.574 119.312 119.914 -0.045 0.000 2.283 132 V HA -0.288 3.831 4.120 -0.000 0.000 0.243 132 V C 2.146 178.292 176.094 0.087 0.000 1.039 132 V CA 2.200 64.480 62.300 -0.034 0.000 1.016 132 V CB -1.023 30.770 31.823 -0.050 0.000 0.650 132 V HN 0.585 nan 8.190 nan 0.000 0.449 133 H N -0.813 118.255 119.070 -0.004 0.000 2.387 133 H HA -0.191 4.365 4.556 -0.000 0.000 0.299 133 H C 2.192 177.530 175.328 0.017 0.000 1.099 133 H CA 1.642 57.692 56.048 0.005 0.000 1.315 133 H CB 0.204 29.962 29.762 -0.006 0.000 1.380 133 H HN 0.295 nan 8.280 nan 0.000 0.513 134 L N 0.111 121.429 121.223 0.159 0.000 2.005 134 L HA -0.199 4.141 4.340 -0.000 0.000 0.207 134 L C 1.707 178.630 176.870 0.088 0.000 1.072 134 L CA 1.666 56.536 54.840 0.051 0.000 0.744 134 L CB -1.218 40.846 42.059 0.009 0.000 0.895 134 L HN 0.253 nan 8.230 nan 0.000 0.433 135 Y N -0.144 120.121 120.300 -0.059 0.000 2.256 135 Y HA -0.190 4.360 4.550 -0.000 0.000 0.288 135 Y C 3.040 178.921 175.900 -0.031 0.000 1.155 135 Y CA 1.546 59.610 58.100 -0.061 0.000 1.203 135 Y CB -1.028 37.403 38.460 -0.047 0.000 0.980 135 Y HN 0.413 nan 8.280 nan 0.000 0.530 136 S N -0.673 115.127 115.700 0.167 0.000 2.537 136 S HA -0.091 4.379 4.470 -0.000 0.000 0.240 136 S C 1.548 176.197 174.600 0.082 0.000 0.981 136 S CA 1.193 59.456 58.200 0.107 0.000 0.948 136 S CB -0.380 62.877 63.200 0.095 0.000 0.759 136 S HN 0.469 nan 8.310 nan 0.000 0.531 137 I N -0.180 120.424 120.570 0.057 0.000 3.570 137 I HA 0.196 4.365 4.170 -0.000 0.000 0.270 137 I C -0.166 175.920 176.117 -0.052 0.000 1.162 137 I CA 0.082 61.390 61.300 0.014 0.000 1.413 137 I CB 0.480 38.483 38.000 0.004 0.000 1.437 137 I HN -0.016 nan 8.210 nan 0.000 0.457 138 V N 4.072 123.915 119.914 -0.118 0.000 2.352 138 V HA 0.058 4.178 4.120 -0.000 0.000 0.253 138 V C 0.163 176.137 176.094 -0.199 0.000 1.083 138 V CA -0.140 62.034 62.300 -0.210 0.000 0.993 138 V CB -0.472 31.151 31.823 -0.334 0.000 1.111 138 V HN 0.242 nan 8.190 nan 0.000 0.490 139 E N 4.501 124.606 120.200 -0.158 0.000 2.384 139 E HA 0.145 4.494 4.350 -0.000 0.000 0.266 139 E C 0.071 176.598 176.600 -0.122 0.000 1.012 139 E CA -0.069 56.267 56.400 -0.107 0.000 0.901 139 E CB 0.303 29.966 29.700 -0.062 0.000 0.967 139 E HN 0.722 nan 8.360 nan 0.000 0.435 140 E N 0.846 120.997 120.200 -0.082 0.000 2.393 140 E HA -0.244 4.105 4.350 -0.000 0.000 0.169 140 E C -0.097 176.446 176.600 -0.096 0.000 1.591 140 E CA -0.208 56.155 56.400 -0.061 0.000 0.661 140 E CB -1.867 27.815 29.700 -0.029 0.000 1.097 140 E HN 0.591 nan 8.360 nan 0.000 0.356 141 C N 0.648 119.813 119.300 -0.225 0.000 2.522 141 C HA -0.077 4.383 4.460 -0.000 0.000 0.280 141 C C 2.170 177.119 174.990 -0.069 0.000 1.303 141 C CA 0.629 59.481 59.018 -0.276 0.000 1.709 141 C CB -0.337 26.855 27.740 -0.912 0.000 2.071 141 C HN 0.694 nan 8.230 nan 0.000 0.492 142 D N 1.679 122.050 120.400 -0.049 0.000 2.172 142 D HA -0.161 4.479 4.640 -0.000 0.000 0.196 142 D C 1.915 178.244 176.300 0.048 0.000 0.999 142 D CA 2.009 56.041 54.000 0.055 0.000 0.856 142 D CB -0.298 40.562 40.800 0.099 0.000 0.934 142 D HN 0.584 nan 8.370 nan 0.000 0.453 143 A N -0.163 122.675 122.820 0.030 0.000 2.348 143 A HA 0.111 4.431 4.320 -0.000 0.000 0.224 143 A C 1.962 179.544 177.584 -0.004 0.000 1.227 143 A CA -0.102 51.944 52.037 0.016 0.000 0.885 143 A CB 0.189 19.196 19.000 0.012 0.000 0.933 143 A HN 0.041 nan 8.150 nan 0.000 0.506 144 R N -2.089 118.423 120.500 0.020 0.000 2.373 144 R HA 0.396 4.736 4.340 -0.000 0.000 0.221 144 R C -0.697 175.453 176.300 -0.251 0.000 0.893 144 R CA 0.256 56.321 56.100 -0.058 0.000 1.049 144 R CB 0.275 30.600 30.300 0.041 0.000 1.119 144 R HN 0.331 nan 8.270 nan 0.000 0.535 145 F N -0.873 119.034 119.950 -0.073 0.000 2.980 145 F HA 0.446 4.973 4.527 -0.001 0.000 0.335 145 F C -0.529 175.254 175.800 -0.029 0.000 1.210 145 F CA -0.975 56.993 58.000 -0.053 0.000 0.986 145 F CB 1.181 40.121 39.000 -0.100 0.000 1.469 145 F HN -0.243 nan 8.300 nan 0.000 0.519 146 D N -0.409 120.125 120.400 0.223 0.000 2.477 146 D HA 0.279 4.919 4.640 -0.000 0.000 0.234 146 D C 0.291 176.658 176.300 0.112 0.000 1.048 146 D CA -0.347 53.727 54.000 0.124 0.000 0.959 146 D CB 2.062 42.917 40.800 0.091 0.000 1.408 146 D HN 0.394 nan 8.370 nan 0.000 0.496 147 E N 0.755 121.004 120.200 0.082 0.000 2.065 147 E HA -0.220 4.129 4.350 -0.000 0.000 0.201 147 E C 1.568 178.203 176.600 0.059 0.000 1.016 147 E CA 1.774 58.215 56.400 0.067 0.000 0.818 147 E CB 0.066 29.798 29.700 0.053 0.000 0.749 147 E HN 0.358 nan 8.360 nan 0.000 0.453 148 K N -0.173 120.264 120.400 0.062 0.000 2.009 148 K HA -0.141 4.179 4.320 -0.000 0.000 0.210 148 K C 2.329 178.974 176.600 0.075 0.000 1.049 148 K CA 1.853 58.177 56.287 0.061 0.000 0.929 148 K CB -0.570 31.969 32.500 0.064 0.000 0.714 148 K HN 0.113 nan 8.250 nan 0.000 0.440 149 T N 2.125 116.748 114.554 0.114 0.000 2.580 149 T HA -0.172 4.178 4.350 -0.000 0.000 0.265 149 T C 1.936 176.641 174.700 0.008 0.000 1.063 149 T CA 1.583 63.777 62.100 0.158 0.000 1.170 149 T CB -0.408 68.643 68.868 0.305 0.000 0.863 149 T HN 0.153 nan 8.240 nan 0.000 0.418 150 I N 1.067 121.614 120.570 -0.038 0.000 2.623 150 I HA -0.188 3.982 4.170 -0.000 0.000 0.261 150 I C 2.660 178.716 176.117 -0.102 0.000 1.204 150 I CA 1.197 62.395 61.300 -0.168 0.000 1.444 150 I CB -0.374 37.563 38.000 -0.105 0.000 1.094 150 I HN 0.422 nan 8.210 nan 0.000 0.451 151 E N 1.168 121.348 120.200 -0.034 0.000 2.033 151 E HA -0.196 4.154 4.350 -0.000 0.000 0.189 151 E C 1.923 178.504 176.600 -0.031 0.000 0.979 151 E CA 0.919 57.309 56.400 -0.017 0.000 0.802 151 E CB 0.102 29.808 29.700 0.011 0.000 0.763 151 E HN 0.476 nan 8.360 nan 0.000 0.449 152 E N 0.565 120.761 120.200 -0.007 0.000 2.013 152 E HA -0.263 4.087 4.350 -0.000 0.000 0.202 152 E C 2.255 178.828 176.600 -0.047 0.000 1.018 152 E CA 1.853 58.269 56.400 0.027 0.000 0.834 152 E CB -0.252 29.537 29.700 0.149 0.000 0.770 152 E HN 0.328 nan 8.360 nan 0.000 0.459 153 M N 0.419 119.877 119.600 -0.235 0.000 2.128 153 M HA -0.283 4.196 4.480 -0.000 0.000 0.253 153 M C 2.470 178.662 176.300 -0.180 0.000 1.079 153 M CA 1.526 56.604 55.300 -0.370 0.000 1.082 153 M CB -0.570 31.623 32.600 -0.678 0.000 1.335 153 M HN 0.189 nan 8.290 nan 0.000 0.401 154 L N -0.340 120.798 121.223 -0.143 0.000 1.994 154 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 154 L C 2.456 179.298 176.870 -0.048 0.000 1.071 154 L CA 1.488 56.278 54.840 -0.084 0.000 0.745 154 L CB -0.540 41.483 42.059 -0.059 0.000 0.892 154 L HN 0.336 nan 8.230 nan 0.000 0.431 155 E N 0.127 120.307 120.200 -0.033 0.000 2.049 155 E HA -0.265 4.085 4.350 -0.000 0.000 0.198 155 E C 2.191 178.783 176.600 -0.014 0.000 1.007 155 E CA 1.704 58.092 56.400 -0.019 0.000 0.809 155 E CB -0.204 29.495 29.700 -0.003 0.000 0.749 155 E HN 0.453 nan 8.360 nan 0.000 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1.230 53.013 52.037 -0.422 0.000 0.640 159 A CB -0.953 17.641 19.000 -0.677 0.000 0.811 159 A HN 0.758 nan 8.150 nan 0.000 0.451 160 Y N -0.769 119.523 120.300 -0.014 0.000 2.882 160 Y HA 0.597 5.147 4.550 -0.000 0.000 0.361 160 Y C 0.650 176.546 175.900 -0.007 0.000 1.058 160 Y CA 0.181 58.277 58.100 -0.007 0.000 1.575 160 Y CB -0.464 37.989 38.460 -0.011 0.000 1.383 160 Y HN 0.473 nan 8.280 nan 0.000 0.515 161 A N 0.000 122.850 122.820 0.051 0.000 2.254 161 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 161 A CA 0.000 nan 52.037 nan 0.000 0.836 161 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 161 A HN 0.000 nan 8.150 nan 0.000 0.486