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 2b96_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALWQFNGMIK cKIPSSEPLL DFNNYGcYcG LGGSGTPVDD LDRccQTHDN DATA SEQUENCE cYMQAMKLDS cKVLVDNPYT NNYSYScSNN EITcSSENNA cEAFIcNcDR DATA SEQUENCE NAAIcFSKVP YNKEHKNLDK MNc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.565 177.584 -0.032 0.000 1.274 1 A CA 0.000 51.947 52.037 -0.150 0.000 0.836 1 A CB 0.000 18.899 19.000 -0.168 0.000 0.831 2 L N 0.037 121.232 121.223 -0.046 0.000 2.043 2 L HA -0.134 4.206 4.340 0.000 0.000 0.212 2 L C 2.023 179.006 176.870 0.189 0.000 1.075 2 L CA 2.763 57.645 54.840 0.071 0.000 0.752 2 L CB -0.694 41.255 42.059 -0.183 0.000 0.891 2 L HN 0.824 nan 8.230 nan 0.000 0.432 3 W N -0.893 120.488 121.300 0.135 0.000 2.342 3 W HA -0.253 4.407 4.660 0.000 0.000 0.297 3 W C 2.542 179.122 176.519 0.102 0.000 1.213 3 W CA 0.467 57.872 57.345 0.100 0.000 1.251 3 W CB -0.222 29.276 29.460 0.063 0.000 1.136 3 W HN 0.202 nan 8.180 nan 0.000 0.526 4 Q N -0.696 119.264 119.800 0.266 0.000 2.123 4 Q HA -0.160 4.180 4.340 0.000 0.000 0.199 4 Q C 2.014 178.103 176.000 0.148 0.000 0.966 4 Q CA 1.274 57.169 55.803 0.154 0.000 0.845 4 Q CB -0.710 27.881 28.738 -0.244 0.000 0.907 4 Q HN 0.217 nan 8.270 nan 0.000 0.439 5 F N 1.550 121.538 119.950 0.062 0.000 2.134 5 F HA -0.186 4.341 4.527 0.000 0.000 0.299 5 F C 1.813 177.650 175.800 0.062 0.000 1.097 5 F CA 1.555 59.584 58.000 0.049 0.000 1.264 5 F CB -0.599 38.471 39.000 0.117 0.000 1.001 5 F HN 0.110 nan 8.300 nan 0.000 0.479 6 N N 0.206 118.983 118.700 0.129 0.000 2.084 6 N HA -0.110 4.630 4.740 0.000 0.000 0.190 6 N C 2.175 177.724 175.510 0.066 0.000 1.030 6 N CA 1.971 55.053 53.050 0.053 0.000 0.849 6 N CB -0.973 37.651 38.487 0.228 0.000 1.012 6 N HN 0.316 nan 8.380 nan 0.000 0.423 7 G N 0.132 109.029 108.800 0.162 0.000 2.422 7 G HA2 -0.226 3.734 3.960 0.000 0.000 0.218 7 G HA3 -0.226 3.734 3.960 0.000 0.000 0.218 7 G C 1.546 176.555 174.900 0.182 0.000 1.146 7 G CA 0.735 45.965 45.100 0.216 0.000 0.769 7 G HN 0.305 nan 8.290 nan 0.000 0.547 8 M N -0.116 119.515 119.600 0.052 0.000 2.117 8 M HA 0.042 4.522 4.480 0.000 0.000 0.262 8 M C 2.564 178.850 176.300 -0.024 0.000 1.065 8 M CA 1.200 56.495 55.300 -0.008 0.000 1.114 8 M CB -0.308 32.233 32.600 -0.098 0.000 1.361 8 M HN 0.217 nan 8.290 nan 0.000 0.408 9 I N -0.016 120.486 120.570 -0.114 0.000 2.226 9 I HA -0.302 3.868 4.170 0.000 0.000 0.245 9 I C 2.169 178.283 176.117 -0.004 0.000 1.100 9 I CA 1.345 62.568 61.300 -0.128 0.000 1.374 9 I CB -0.428 37.437 38.000 -0.225 0.000 1.057 9 I HN 0.259 nan 8.210 nan 0.000 0.413 10 K N -0.073 120.346 120.400 0.032 0.000 2.209 10 K HA -0.189 4.131 4.320 0.000 0.000 0.204 10 K C 2.272 178.908 176.600 0.060 0.000 1.048 10 K CA 1.298 57.620 56.287 0.058 0.000 0.940 10 K CB -0.420 32.119 32.500 0.066 0.000 0.729 10 K HN 0.429 nan 8.250 nan 0.000 0.451 11 c N 1.622 120.266 118.600 0.074 0.000 2.425 11 c HA -0.059 4.512 4.570 0.000 0.000 0.277 11 c C 2.132 176.252 174.090 0.050 0.000 1.280 11 c CA 0.943 57.320 56.329 0.080 0.000 1.744 11 c CB -0.350 42.237 42.510 0.128 0.000 1.989 11 c HN 0.309 nan 8.230 nan 0.000 0.491 12 K N 0.366 120.785 120.400 0.033 0.000 2.262 12 K HA 0.296 4.617 4.320 0.000 0.000 0.200 12 K C 0.544 177.164 176.600 0.033 0.000 1.049 12 K CA 0.845 57.146 56.287 0.022 0.000 0.979 12 K CB 0.026 32.524 32.500 -0.003 0.000 0.773 12 K HN 0.519 nan 8.250 nan 0.000 0.474 13 I N 2.193 122.790 120.570 0.046 0.000 2.668 13 I HA 0.154 4.324 4.170 0.000 0.000 0.276 13 I C -2.068 174.079 176.117 0.051 0.000 1.139 13 I CA -1.758 59.579 61.300 0.062 0.000 1.133 13 I CB 1.774 39.844 38.000 0.117 0.000 1.327 13 I HN -0.226 nan 8.210 nan 0.000 0.520 14 P HA -0.172 nan 4.420 nan 0.000 0.220 14 P C 1.355 178.664 177.300 0.015 0.000 1.144 14 P CA 1.210 64.326 63.100 0.026 0.000 0.800 14 P CB 0.170 31.882 31.700 0.020 0.000 0.772 15 S N -3.242 112.462 115.700 0.007 0.000 2.575 15 S HA 0.155 4.625 4.470 0.000 0.000 0.215 15 S C 0.879 175.461 174.600 -0.030 0.000 0.966 15 S CA -0.329 57.863 58.200 -0.013 0.000 0.911 15 S CB -0.476 62.711 63.200 -0.023 0.000 0.780 15 S HN 0.020 nan 8.310 nan 0.000 0.514 16 S N 1.124 116.819 115.700 -0.008 0.000 2.638 16 S HA 0.478 4.948 4.470 0.000 0.000 0.298 16 S C -0.932 173.669 174.600 0.002 0.000 1.111 16 S CA -0.542 57.643 58.200 -0.025 0.000 1.027 16 S CB 1.063 64.284 63.200 0.034 0.000 1.064 16 S HN 0.218 nan 8.310 nan 0.000 0.525 17 E N 3.273 123.457 120.200 -0.027 0.000 2.376 17 E HA 0.281 4.631 4.350 0.000 0.000 0.236 17 E C -2.006 174.610 176.600 0.025 0.000 0.962 17 E CA -2.157 54.246 56.400 0.006 0.000 0.768 17 E CB 1.330 31.022 29.700 -0.013 0.000 1.236 17 E HN 0.396 nan 8.360 nan 0.000 0.431 18 P HA -0.218 nan 4.420 nan 0.000 0.217 18 P C 1.473 178.888 177.300 0.191 0.000 1.162 18 P CA 0.814 64.062 63.100 0.248 0.000 0.901 18 P CB 0.329 32.125 31.700 0.160 0.000 0.793 19 L N -1.939 119.372 121.223 0.147 0.000 2.261 19 L HA -0.128 4.212 4.340 0.000 0.000 0.216 19 L C 2.171 179.109 176.870 0.112 0.000 1.114 19 L CA 1.719 56.654 54.840 0.158 0.000 0.777 19 L CB -1.262 40.912 42.059 0.192 0.000 0.910 19 L HN 0.120 nan 8.230 nan 0.000 0.440 20 L N -1.618 119.640 121.223 0.058 0.000 2.269 20 L HA -0.024 4.316 4.340 0.000 0.000 0.200 20 L C 2.093 178.945 176.870 -0.030 0.000 1.069 20 L CA 0.334 55.186 54.840 0.020 0.000 0.804 20 L CB -0.298 41.758 42.059 -0.005 0.000 0.987 20 L HN 0.115 nan 8.230 nan 0.000 0.468 21 D N 0.251 120.558 120.400 -0.156 0.000 2.123 21 D HA -0.098 4.542 4.640 0.000 0.000 0.200 21 D C 1.866 177.932 176.300 -0.389 0.000 0.976 21 D CA 1.573 55.332 54.000 -0.402 0.000 0.831 21 D CB 0.065 40.328 40.800 -0.896 0.000 0.974 21 D HN 0.237 nan 8.370 nan 0.000 0.469 22 F N 0.065 120.024 119.950 0.015 0.000 2.731 22 F HA 0.161 4.688 4.527 0.000 0.000 0.298 22 F C 0.900 176.721 175.800 0.035 0.000 1.106 22 F CA -0.639 57.319 58.000 -0.069 0.000 1.329 22 F CB -0.314 38.519 39.000 -0.279 0.000 1.100 22 F HN -0.256 nan 8.300 nan 0.000 0.592 23 N N 1.030 119.862 118.700 0.219 0.000 2.530 23 N HA 0.050 4.790 4.740 0.000 0.000 0.273 23 N C -0.169 175.453 175.510 0.186 0.000 1.173 23 N CA 0.200 53.372 53.050 0.204 0.000 0.967 23 N CB 0.130 38.717 38.487 0.167 0.000 1.109 23 N HN 0.080 nan 8.380 nan 0.000 0.453 24 N N 1.094 119.900 118.700 0.176 0.000 2.641 24 N HA -0.270 4.470 4.740 0.000 0.000 0.267 24 N C -2.062 173.554 175.510 0.177 0.000 1.087 24 N CA 0.737 53.871 53.050 0.140 0.000 0.731 24 N CB -1.159 37.382 38.487 0.090 0.000 0.886 24 N HN 0.536 nan 8.380 nan 0.000 0.547 25 Y N 0.793 121.125 120.300 0.054 0.000 2.406 25 Y HA 0.579 5.129 4.550 0.000 0.000 0.340 25 Y C 0.906 176.819 175.900 0.022 0.000 0.975 25 Y CA 0.601 58.716 58.100 0.025 0.000 1.056 25 Y CB 1.173 39.643 38.460 0.017 0.000 1.210 25 Y HN 0.522 nan 8.280 nan 0.000 0.448 26 G N 2.703 111.393 108.800 -0.184 0.000 2.564 26 G HA2 -0.318 3.642 3.960 0.000 0.000 0.273 26 G HA3 -0.318 3.642 3.960 0.000 0.000 0.273 26 G C 0.594 175.483 174.900 -0.018 0.000 1.242 26 G CA 0.060 45.093 45.100 -0.112 0.000 0.951 26 G HN 0.959 nan 8.290 nan 0.000 0.564 27 c N -1.079 117.536 118.600 0.025 0.000 2.780 27 c HA 0.460 5.030 4.570 0.000 0.000 0.267 27 c C 1.840 175.791 174.090 -0.232 0.000 1.266 27 c CA 1.179 57.455 56.329 -0.088 0.000 1.709 27 c CB -1.014 41.430 42.510 -0.111 0.000 1.975 27 c HN 0.495 nan 8.230 nan 0.000 0.582 28 Y N -1.477 118.872 120.300 0.082 0.000 2.452 28 Y HA 0.245 4.795 4.550 0.000 0.000 0.262 28 Y C 1.382 177.375 175.900 0.155 0.000 1.089 28 Y CA -0.335 57.830 58.100 0.108 0.000 1.262 28 Y CB -0.211 38.310 38.460 0.102 0.000 1.236 28 Y HN 0.075 nan 8.280 nan 0.000 0.512 29 c N 2.522 121.308 118.600 0.310 0.000 2.492 29 c HA 0.678 5.248 4.570 0.000 0.000 0.362 29 c C 1.042 175.277 174.090 0.241 0.000 1.207 29 c CA 0.137 56.641 56.329 0.291 0.000 1.626 29 c CB -1.461 41.210 42.510 0.268 0.000 2.239 29 c HN 0.700 nan 8.230 nan 0.000 0.547 30 G N 2.866 111.813 108.800 0.246 0.000 2.347 30 G HA2 0.098 4.058 3.960 0.000 0.000 0.477 30 G HA3 0.098 4.058 3.960 0.000 0.000 0.477 30 G C -1.064 173.931 174.900 0.157 0.000 1.349 30 G CA -1.104 44.105 45.100 0.183 0.000 1.000 30 G HN 0.613 nan 8.290 nan 0.000 0.605 31 L N 1.359 122.629 121.223 0.079 0.000 2.540 31 L HA 0.398 4.738 4.340 0.000 0.000 0.276 31 L C 1.505 178.409 176.870 0.056 0.000 1.212 31 L CA 1.847 56.712 54.840 0.041 0.000 0.893 31 L CB -0.052 41.967 42.059 -0.067 0.000 1.138 31 L HN 2.433 nan 8.230 nan 0.000 0.491 32 G N 2.710 111.565 108.800 0.091 0.000 2.725 32 G HA2 0.216 4.177 3.960 0.000 0.000 0.220 32 G HA3 0.216 4.177 3.960 0.000 0.000 0.220 32 G C -0.219 174.683 174.900 0.003 0.000 1.357 32 G CA -0.458 44.670 45.100 0.047 0.000 0.866 32 G HN 1.420 nan 8.290 nan 0.000 0.548 33 G N -2.048 106.682 108.800 -0.117 0.000 2.282 33 G HA2 0.712 4.672 3.960 0.000 0.000 0.274 33 G HA3 0.712 4.672 3.960 0.000 0.000 0.274 33 G C -0.474 174.089 174.900 -0.562 0.000 1.718 33 G CA 0.979 45.809 45.100 -0.451 0.000 0.927 33 G HN 2.829 nan 8.290 nan 0.000 0.733 34 S N 0.120 115.355 115.700 -0.776 0.000 2.636 34 S HA 1.049 5.520 4.470 0.000 0.000 0.268 34 S C 0.528 174.980 174.600 -0.247 0.000 1.159 34 S CA 0.315 58.309 58.200 -0.343 0.000 0.815 34 S CB 1.339 64.461 63.200 -0.130 0.000 1.130 34 S HN 3.010 nan 8.310 nan 0.000 0.471 35 G N 0.264 109.075 108.800 0.019 0.000 2.725 35 G HA2 0.051 4.011 3.960 0.000 0.000 0.220 35 G HA3 0.051 4.011 3.960 0.000 0.000 0.220 35 G C -0.417 174.605 174.900 0.203 0.000 1.357 35 G CA -0.358 44.782 45.100 0.067 0.000 0.866 35 G HN 1.504 nan 8.290 nan 0.000 0.548 36 T N 3.342 117.977 114.554 0.134 0.000 2.780 36 T HA 0.551 4.902 4.350 0.000 0.000 0.294 36 T C -2.020 172.774 174.700 0.157 0.000 0.949 36 T CA -0.315 61.863 62.100 0.131 0.000 1.074 36 T CB 1.393 70.297 68.868 0.060 0.000 0.910 36 T HN 0.531 nan 8.240 nan 0.000 0.501 37 P HA 0.012 nan 4.420 nan 0.000 0.265 37 P C 1.169 178.485 177.300 0.026 0.000 1.193 37 P CA -0.261 62.918 63.100 0.131 0.000 0.765 37 P CB 0.453 32.157 31.700 0.008 0.000 0.823 38 V N -0.500 119.380 119.914 -0.057 0.000 2.719 38 V HA 0.029 4.149 4.120 0.000 0.000 0.252 38 V C 0.453 176.466 176.094 -0.136 0.000 1.065 38 V CA 1.567 63.736 62.300 -0.218 0.000 1.086 38 V CB -1.013 30.406 31.823 -0.672 0.000 0.700 38 V HN 0.614 nan 8.190 nan 0.000 0.467 39 D N -2.713 117.667 120.400 -0.034 0.000 2.768 39 D HA 0.200 4.840 4.640 0.000 0.000 0.327 39 D C 0.148 176.493 176.300 0.076 0.000 1.302 39 D CA -0.217 53.822 54.000 0.065 0.000 0.897 39 D CB 0.132 41.032 40.800 0.167 0.000 1.420 39 D HN -0.138 nan 8.370 nan 0.000 0.494 40 D N -0.623 119.826 120.400 0.082 0.000 2.178 40 D HA -0.073 4.567 4.640 0.000 0.000 0.201 40 D C 1.815 178.159 176.300 0.073 0.000 0.980 40 D CA 0.695 54.734 54.000 0.065 0.000 0.842 40 D CB 0.046 40.883 40.800 0.062 0.000 0.948 40 D HN 0.245 nan 8.370 nan 0.000 0.472 41 L N 1.176 122.445 121.223 0.077 0.000 2.056 41 L HA -0.124 4.216 4.340 0.000 0.000 0.207 41 L C 1.636 178.526 176.870 0.034 0.000 1.078 41 L CA 1.791 56.631 54.840 -0.000 0.000 0.749 41 L CB -0.664 41.288 42.059 -0.178 0.000 0.901 41 L HN -0.190 nan 8.230 nan 0.000 0.433 42 D N -0.554 119.928 120.400 0.137 0.000 2.178 42 D HA -0.229 4.411 4.640 0.000 0.000 0.201 42 D C 2.387 178.745 176.300 0.097 0.000 0.980 42 D CA 1.011 55.125 54.000 0.189 0.000 0.842 42 D CB 0.006 40.922 40.800 0.194 0.000 0.948 42 D HN 0.296 nan 8.370 nan 0.000 0.472 43 R N -0.709 119.814 120.500 0.038 0.000 2.115 43 R HA -0.053 4.287 4.340 0.000 0.000 0.230 43 R C 2.286 178.582 176.300 -0.007 0.000 1.111 43 R CA 1.099 57.175 56.100 -0.041 0.000 0.976 43 R CB -0.340 29.944 30.300 -0.026 0.000 0.870 43 R HN 0.234 nan 8.270 nan 0.000 0.445 44 c N -0.569 118.083 118.600 0.087 0.000 2.429 44 c HA -0.137 4.433 4.570 0.000 0.000 0.277 44 c C 2.785 176.989 174.090 0.190 0.000 1.262 44 c CA 0.475 56.895 56.329 0.152 0.000 1.733 44 c CB -0.875 41.847 42.510 0.353 0.000 2.010 44 c HN 0.672 nan 8.230 nan 0.000 0.483 45 c N -0.271 118.483 118.600 0.257 0.000 2.440 45 c HA -0.128 4.442 4.570 0.000 0.000 0.278 45 c C 2.757 176.941 174.090 0.157 0.000 1.295 45 c CA 1.048 57.550 56.329 0.288 0.000 1.738 45 c CB -1.548 41.164 42.510 0.337 0.000 1.987 45 c HN 0.695 nan 8.230 nan 0.000 0.492 46 Q N 0.720 120.476 119.800 -0.073 0.000 2.050 46 Q HA -0.200 4.140 4.340 0.000 0.000 0.202 46 Q C 2.024 177.928 176.000 -0.160 0.000 0.980 46 Q CA 2.194 57.754 55.803 -0.405 0.000 0.840 46 Q CB -0.203 28.008 28.738 -0.878 0.000 0.898 46 Q HN 0.610 nan 8.270 nan 0.000 0.424 47 T N 0.225 114.719 114.554 -0.099 0.000 2.788 47 T HA -0.190 4.160 4.350 0.000 0.000 0.268 47 T C 1.552 176.222 174.700 -0.049 0.000 1.044 47 T CA 1.347 63.408 62.100 -0.066 0.000 1.139 47 T CB -0.432 68.404 68.868 -0.054 0.000 0.867 47 T HN 0.465 nan 8.240 nan 0.000 0.454 48 H N 0.924 119.904 119.070 -0.151 0.000 2.353 48 H HA -0.108 4.448 4.556 0.000 0.000 0.300 48 H C 1.732 176.880 175.328 -0.299 0.000 1.090 48 H CA 1.571 57.450 56.048 -0.281 0.000 1.327 48 H CB 0.016 29.585 29.762 -0.321 0.000 1.383 48 H HN 0.236 nan 8.280 nan 0.000 0.508 49 D N 0.257 120.574 120.400 -0.138 0.000 2.117 49 D HA -0.137 4.503 4.640 0.000 0.000 0.197 49 D C 1.984 178.264 176.300 -0.032 0.000 0.987 49 D CA 0.777 54.731 54.000 -0.076 0.000 0.829 49 D CB -0.322 40.571 40.800 0.154 0.000 0.961 49 D HN 0.381 nan 8.370 nan 0.000 0.460 50 N N -0.121 118.566 118.700 -0.020 0.000 2.166 50 N HA -0.125 4.615 4.740 0.000 0.000 0.186 50 N C 1.900 177.426 175.510 0.027 0.000 1.019 50 N CA 0.444 53.500 53.050 0.010 0.000 0.856 50 N CB -0.729 37.754 38.487 -0.005 0.000 0.993 50 N HN 0.235 nan 8.380 nan 0.000 0.426 51 c N 0.428 119.018 118.600 -0.016 0.000 2.429 51 c HA -0.094 4.476 4.570 0.000 0.000 0.277 51 c C 2.451 176.663 174.090 0.203 0.000 1.262 51 c CA 0.311 56.676 56.329 0.061 0.000 1.733 51 c CB -1.332 41.125 42.510 -0.089 0.000 2.010 51 c HN 0.348 nan 8.230 nan 0.000 0.483 52 Y N 0.772 120.963 120.300 -0.182 0.000 2.242 52 Y HA -0.057 4.493 4.550 0.000 0.000 0.291 52 Y C 2.487 178.333 175.900 -0.090 0.000 1.137 52 Y CA 1.370 59.355 58.100 -0.193 0.000 1.181 52 Y CB -0.901 37.356 38.460 -0.338 0.000 0.989 52 Y HN 0.346 nan 8.280 nan 0.000 0.527 53 M N -0.879 118.787 119.600 0.110 0.000 2.117 53 M HA -0.256 4.224 4.480 0.000 0.000 0.262 53 M C 2.229 178.534 176.300 0.008 0.000 1.065 53 M CA 1.961 57.293 55.300 0.053 0.000 1.114 53 M CB -0.399 32.234 32.600 0.055 0.000 1.361 53 M HN 0.111 nan 8.290 nan 0.000 0.408 54 Q N 0.647 120.465 119.800 0.030 0.000 2.119 54 Q HA -0.083 4.257 4.340 0.000 0.000 0.201 54 Q C 1.958 177.824 176.000 -0.224 0.000 0.972 54 Q CA 2.118 57.898 55.803 -0.038 0.000 0.847 54 Q CB -0.254 28.535 28.738 0.086 0.000 0.903 54 Q HN 0.472 nan 8.270 nan 0.000 0.433 55 A N 0.239 122.957 122.820 -0.170 0.000 1.877 55 A HA -0.190 4.130 4.320 0.000 0.000 0.216 55 A C 2.067 179.496 177.584 -0.259 0.000 1.186 55 A CA 1.789 53.617 52.037 -0.348 0.000 0.620 55 A CB -0.618 18.349 19.000 -0.054 0.000 0.822 55 A HN 0.531 nan 8.150 nan 0.000 0.443 56 M N -0.871 118.634 119.600 -0.158 0.000 2.446 56 M HA -0.134 4.346 4.480 0.000 0.000 0.263 56 M C 1.736 177.965 176.300 -0.118 0.000 1.066 56 M CA 1.323 56.550 55.300 -0.122 0.000 1.087 56 M CB -0.231 32.325 32.600 -0.074 0.000 1.406 56 M HN 0.314 nan 8.290 nan 0.000 0.459 57 K N 0.222 120.536 120.400 -0.143 0.000 2.305 57 K HA 0.164 4.484 4.320 0.000 0.000 0.199 57 K C 0.295 176.803 176.600 -0.154 0.000 1.047 57 K CA 0.143 56.354 56.287 -0.127 0.000 0.976 57 K CB 0.089 32.520 32.500 -0.116 0.000 0.765 57 K HN 0.286 nan 8.250 nan 0.000 0.474 58 L N 2.241 123.330 121.223 -0.223 0.000 2.490 58 L HA -0.071 4.269 4.340 0.000 0.000 0.274 58 L C 1.051 177.836 176.870 -0.141 0.000 1.201 58 L CA -0.236 54.472 54.840 -0.221 0.000 0.869 58 L CB 0.404 42.271 42.059 -0.319 0.000 1.123 58 L HN 0.165 nan 8.230 nan 0.000 0.484 59 D N 0.915 121.249 120.400 -0.109 0.000 2.149 59 D HA -0.140 4.500 4.640 0.000 0.000 0.198 59 D C 1.941 178.199 176.300 -0.070 0.000 0.990 59 D CA 1.527 55.481 54.000 -0.076 0.000 0.839 59 D CB 0.193 40.958 40.800 -0.060 0.000 0.948 59 D HN 0.594 nan 8.370 nan 0.000 0.460 60 S N -0.004 115.650 115.700 -0.077 0.000 2.399 60 S HA -0.120 4.350 4.470 0.000 0.000 0.231 60 S C 2.216 176.778 174.600 -0.063 0.000 1.022 60 S CA 0.507 58.670 58.200 -0.060 0.000 0.983 60 S CB -0.156 63.011 63.200 -0.055 0.000 0.803 60 S HN 0.377 nan 8.310 nan 0.000 0.480 61 c N 1.551 120.097 118.600 -0.090 0.000 2.485 61 c HA 0.157 4.727 4.570 0.000 0.000 0.277 61 c C 2.332 176.379 174.090 -0.071 0.000 1.376 61 c CA 0.031 56.307 56.329 -0.088 0.000 1.759 61 c CB -0.740 41.694 42.510 -0.127 0.000 1.970 61 c HN 0.548 nan 8.230 nan 0.000 0.509 62 K N 1.257 121.616 120.400 -0.069 0.000 2.439 62 K HA -0.045 4.275 4.320 0.000 0.000 0.197 62 K C 1.683 178.259 176.600 -0.039 0.000 1.041 62 K CA 1.060 57.315 56.287 -0.053 0.000 0.970 62 K CB -0.087 32.381 32.500 -0.052 0.000 0.773 62 K HN 0.590 nan 8.250 nan 0.000 0.479 63 V N -1.379 118.513 119.914 -0.037 0.000 3.541 63 V HA 0.162 4.282 4.120 0.000 0.000 0.267 63 V C 0.600 176.681 176.094 -0.022 0.000 1.213 63 V CA 0.170 62.454 62.300 -0.026 0.000 1.149 63 V CB -0.484 31.325 31.823 -0.024 0.000 0.822 63 V HN 0.002 nan 8.190 nan 0.000 0.462 64 L N -0.030 121.177 121.223 -0.027 0.000 2.322 64 L HA 0.456 4.796 4.340 0.000 0.000 0.279 64 L C 1.195 178.052 176.870 -0.022 0.000 1.036 64 L CA -0.301 54.526 54.840 -0.022 0.000 0.807 64 L CB 1.919 43.963 42.059 -0.025 0.000 1.226 64 L HN 0.007 nan 8.230 nan 0.000 0.433 65 V N 0.713 120.618 119.914 -0.015 0.000 2.788 65 V HA -0.038 4.082 4.120 0.000 0.000 0.251 65 V C 0.855 176.941 176.094 -0.013 0.000 1.068 65 V CA 0.995 63.288 62.300 -0.012 0.000 1.090 65 V CB -0.108 31.712 31.823 -0.006 0.000 0.710 65 V HN 0.735 nan 8.190 nan 0.000 0.467 66 D N 1.333 121.724 120.400 -0.016 0.000 2.368 66 D HA 0.129 4.769 4.640 0.000 0.000 0.240 66 D C -0.038 176.240 176.300 -0.036 0.000 1.169 66 D CA 0.363 54.352 54.000 -0.019 0.000 0.906 66 D CB 0.831 41.619 40.800 -0.020 0.000 1.187 66 D HN 0.750 nan 8.370 nan 0.000 0.435 67 N N -0.513 118.166 118.700 -0.035 0.000 2.592 67 N HA 0.359 5.099 4.740 0.000 0.000 0.292 67 N C -2.491 172.927 175.510 -0.154 0.000 1.260 67 N CA -1.285 51.726 53.050 -0.065 0.000 0.910 67 N CB 0.381 38.877 38.487 0.014 0.000 1.257 67 N HN -0.122 nan 8.380 nan 0.000 0.569 68 P HA -0.133 nan 4.420 nan 0.000 0.217 68 P C 0.362 177.341 177.300 -0.534 0.000 1.148 68 P CA 1.416 64.099 63.100 -0.695 0.000 0.828 68 P CB -0.113 30.650 31.700 -1.561 0.000 0.783 69 Y N -1.071 119.125 120.300 -0.174 0.000 2.457 69 Y HA -0.044 4.506 4.550 0.000 0.000 0.292 69 Y C 2.189 178.004 175.900 -0.142 0.000 1.125 69 Y CA 1.549 59.602 58.100 -0.078 0.000 1.254 69 Y CB -1.148 37.295 38.460 -0.027 0.000 1.012 69 Y HN 0.081 nan 8.280 nan 0.000 0.555 70 T N -3.909 110.647 114.554 0.003 0.000 3.010 70 T HA 0.111 4.461 4.350 0.000 0.000 0.257 70 T C 0.458 175.128 174.700 -0.049 0.000 1.020 70 T CA -0.310 61.764 62.100 -0.044 0.000 0.938 70 T CB -0.244 68.613 68.868 -0.018 0.000 1.049 70 T HN -0.043 nan 8.240 nan 0.000 0.522 71 N N 3.278 121.943 118.700 -0.059 0.000 2.402 71 N HA 0.143 4.883 4.740 0.000 0.000 0.252 71 N C -0.907 174.580 175.510 -0.038 0.000 1.118 71 N CA -0.165 52.865 53.050 -0.033 0.000 0.945 71 N CB 0.039 38.507 38.487 -0.031 0.000 1.147 71 N HN 0.271 nan 8.380 nan 0.000 0.495 72 N N 2.682 121.358 118.700 -0.039 0.000 2.518 72 N HA 0.096 4.836 4.740 0.000 0.000 0.266 72 N C -0.486 175.020 175.510 -0.006 0.000 1.196 72 N CA 0.303 53.297 53.050 -0.094 0.000 0.947 72 N CB 0.618 39.092 38.487 -0.022 0.000 1.098 72 N HN 0.528 nan 8.380 nan 0.000 0.450 73 Y N -2.040 118.317 120.300 0.095 0.000 2.669 73 Y HA 0.640 5.190 4.550 0.000 0.000 0.335 73 Y C -0.541 175.454 175.900 0.158 0.000 1.116 73 Y CA -1.396 56.761 58.100 0.096 0.000 1.081 73 Y CB 0.569 39.071 38.460 0.069 0.000 1.297 73 Y HN 0.178 nan 8.280 nan 0.000 0.484 74 S N 1.129 117.110 115.700 0.469 0.000 2.472 74 S HA 0.702 5.172 4.470 0.000 0.000 0.303 74 S C -1.614 173.258 174.600 0.452 0.000 1.099 74 S CA -0.630 57.783 58.200 0.355 0.000 1.077 74 S CB 0.744 64.049 63.200 0.173 0.000 1.031 74 S HN 0.781 nan 8.310 nan 0.000 0.487 75 Y N -0.485 119.943 120.300 0.213 0.000 2.689 75 Y HA 0.775 5.325 4.550 0.000 0.000 0.333 75 Y C -0.922 175.045 175.900 0.111 0.000 1.208 75 Y CA -1.267 56.928 58.100 0.158 0.000 1.055 75 Y CB 0.556 39.147 38.460 0.218 0.000 1.304 75 Y HN 0.612 nan 8.280 nan 0.000 0.455 76 S N 0.804 116.419 115.700 -0.142 0.000 2.595 76 S HA 0.724 5.194 4.470 0.000 0.000 0.281 76 S C -1.560 173.023 174.600 -0.027 0.000 1.117 76 S CA -0.649 57.402 58.200 -0.248 0.000 0.873 76 S CB 1.502 64.644 63.200 -0.096 0.000 1.108 76 S HN 1.403 nan 8.310 nan 0.000 0.477 77 c N 1.869 120.443 118.600 -0.044 0.000 2.379 77 c HA 0.884 5.454 4.570 0.000 0.000 0.323 77 c C -0.332 173.770 174.090 0.021 0.000 1.262 77 c CA 0.074 56.442 56.329 0.066 0.000 1.581 77 c CB 0.497 43.071 42.510 0.106 0.000 2.221 77 c HN 0.998 nan 8.230 nan 0.000 0.497 78 S N 5.262 120.981 115.700 0.031 0.000 2.649 78 S HA 0.440 4.910 4.470 0.000 0.000 0.274 78 S C -0.453 174.159 174.600 0.020 0.000 1.176 78 S CA -0.347 57.862 58.200 0.016 0.000 0.988 78 S CB 0.301 63.506 63.200 0.008 0.000 1.071 78 S HN 0.992 nan 8.310 nan 0.000 0.478 79 N N 3.247 121.956 118.700 0.016 0.000 2.727 79 N HA -0.195 4.545 4.740 0.000 0.000 0.249 79 N C -0.198 175.325 175.510 0.020 0.000 1.048 79 N CA 1.337 54.396 53.050 0.015 0.000 0.714 79 N CB -1.782 36.712 38.487 0.012 0.000 0.959 79 N HN 0.952 nan 8.380 nan 0.000 0.544 80 N N -1.105 117.612 118.700 0.028 0.000 2.714 80 N HA -0.246 4.494 4.740 0.000 0.000 0.250 80 N C -0.376 175.155 175.510 0.035 0.000 1.117 80 N CA 1.483 54.553 53.050 0.033 0.000 0.719 80 N CB -0.550 37.953 38.487 0.026 0.000 1.081 80 N HN 0.756 nan 8.380 nan 0.000 0.557 81 E N 0.518 120.742 120.200 0.039 0.000 2.199 81 E HA 0.527 4.877 4.350 0.000 0.000 0.269 81 E C -0.704 175.936 176.600 0.065 0.000 0.899 81 E CA -0.753 55.670 56.400 0.038 0.000 0.772 81 E CB 1.127 30.843 29.700 0.026 0.000 1.155 81 E HN 0.172 nan 8.360 nan 0.000 0.408 82 I N 2.966 123.577 120.570 0.069 0.000 2.353 82 I HA 0.259 4.429 4.170 0.000 0.000 0.293 82 I C -0.380 175.794 176.117 0.094 0.000 0.992 82 I CA -0.328 61.045 61.300 0.121 0.000 1.268 82 I CB 1.908 39.962 38.000 0.090 0.000 1.387 82 I HN 0.421 nan 8.210 nan 0.000 0.478 83 T N 4.805 119.442 114.554 0.137 0.000 2.890 83 T HA 0.265 4.615 4.350 0.000 0.000 0.295 83 T C -0.571 174.204 174.700 0.124 0.000 0.993 83 T CA -0.333 61.820 62.100 0.088 0.000 0.979 83 T CB 0.822 69.724 68.868 0.058 0.000 0.967 83 T HN 0.499 nan 8.240 nan 0.000 0.441 84 c N 2.926 121.563 118.600 0.062 0.000 2.514 84 c HA 0.534 5.104 4.570 0.000 0.000 0.392 84 c C 1.423 175.542 174.090 0.048 0.000 1.294 84 c CA -0.387 55.970 56.329 0.048 0.000 1.957 84 c CB 0.085 42.555 42.510 -0.067 0.000 2.541 84 c HN 0.923 nan 8.230 nan 0.000 0.569 85 S N 1.859 117.608 115.700 0.082 0.000 2.564 85 S HA 0.088 4.559 4.470 0.000 0.000 0.278 85 S C 1.341 175.964 174.600 0.039 0.000 1.333 85 S CA -0.066 58.171 58.200 0.061 0.000 1.048 85 S CB 0.658 63.906 63.200 0.080 0.000 0.900 85 S HN 0.965 nan 8.310 nan 0.000 0.505 86 S N 3.072 118.789 115.700 0.028 0.000 2.555 86 S HA 0.037 4.507 4.470 0.000 0.000 0.230 86 S C 0.953 175.569 174.600 0.026 0.000 0.978 86 S CA 0.396 58.608 58.200 0.020 0.000 0.934 86 S CB -0.248 62.961 63.200 0.014 0.000 0.766 86 S HN 0.828 nan 8.310 nan 0.000 0.533 87 E N 1.182 121.403 120.200 0.036 0.000 2.489 87 E HA 0.120 4.470 4.350 0.000 0.000 0.193 87 E C -0.324 176.305 176.600 0.049 0.000 1.057 87 E CA -0.147 56.276 56.400 0.038 0.000 0.866 87 E CB -0.141 29.583 29.700 0.040 0.000 0.916 87 E HN 0.703 nan 8.360 nan 0.000 0.500 88 N N 1.570 120.302 118.700 0.054 0.000 2.520 88 N HA 0.069 4.809 4.740 0.000 0.000 0.273 88 N C -0.248 175.288 175.510 0.043 0.000 1.155 88 N CA -0.099 52.989 53.050 0.063 0.000 0.967 88 N CB 0.629 39.150 38.487 0.057 0.000 1.092 88 N HN 0.063 nan 8.380 nan 0.000 0.457 89 N N 0.424 119.150 118.700 0.044 0.000 2.379 89 N HA 0.145 4.885 4.740 0.000 0.000 0.260 89 N C 1.169 176.697 175.510 0.029 0.000 1.254 89 N CA -0.477 52.591 53.050 0.030 0.000 0.958 89 N CB 0.603 39.105 38.487 0.025 0.000 1.208 89 N HN 0.536 nan 8.380 nan 0.000 0.532 90 A N 0.344 123.176 122.820 0.020 0.000 1.894 90 A HA -0.302 4.018 4.320 0.000 0.000 0.220 90 A C 2.386 179.990 177.584 0.033 0.000 1.237 90 A CA 2.009 54.059 52.037 0.022 0.000 0.660 90 A CB -1.449 17.551 19.000 -0.000 0.000 0.835 90 A HN 0.867 nan 8.150 nan 0.000 0.461 91 c N 0.464 119.069 118.600 0.008 0.000 2.436 91 c HA -0.140 4.431 4.570 0.000 0.000 0.277 91 c C 2.841 176.957 174.090 0.042 0.000 1.241 91 c CA 1.663 57.993 56.329 0.001 0.000 1.721 91 c CB -1.575 40.917 42.510 -0.030 0.000 2.043 91 c HN 0.775 nan 8.230 nan 0.000 0.472 92 E N 1.253 121.482 120.200 0.048 0.000 2.153 92 E HA -0.117 4.233 4.350 0.000 0.000 0.194 92 E C 2.210 178.812 176.600 0.003 0.000 0.988 92 E CA 1.371 57.820 56.400 0.081 0.000 0.811 92 E CB -0.532 29.254 29.700 0.145 0.000 0.746 92 E HN 0.695 nan 8.360 nan 0.000 0.466 93 A N 1.266 124.092 122.820 0.010 0.000 1.930 93 A HA -0.127 4.194 4.320 0.000 0.000 0.217 93 A C 1.965 179.512 177.584 -0.061 0.000 1.175 93 A CA 1.095 53.108 52.037 -0.040 0.000 0.627 93 A CB -0.782 18.220 19.000 0.004 0.000 0.815 93 A HN 0.352 nan 8.150 nan 0.000 0.443 94 F N 0.529 120.406 119.950 -0.121 0.000 2.113 94 F HA -0.116 4.411 4.527 0.000 0.000 0.297 94 F C 2.004 177.708 175.800 -0.160 0.000 1.103 94 F CA 1.747 59.674 58.000 -0.122 0.000 1.248 94 F CB -0.149 38.791 39.000 -0.100 0.000 0.999 94 F HN 0.164 nan 8.300 nan 0.000 0.475 95 I N -0.953 119.634 120.570 0.028 0.000 2.226 95 I HA -0.354 3.816 4.170 0.000 0.000 0.245 95 I C 2.767 178.703 176.117 -0.302 0.000 1.100 95 I CA 1.142 62.384 61.300 -0.095 0.000 1.374 95 I CB -0.775 37.176 38.000 -0.082 0.000 1.057 95 I HN 0.357 nan 8.210 nan 0.000 0.413 96 c N 1.257 119.511 118.600 -0.577 0.000 2.413 96 c HA -0.218 4.352 4.570 0.000 0.000 0.276 96 c C 2.737 176.535 174.090 -0.487 0.000 1.248 96 c CA 1.967 57.728 56.329 -0.947 0.000 1.742 96 c CB -1.326 40.651 42.510 -0.888 0.000 2.017 96 c HN 0.586 nan 8.230 nan 0.000 0.481 97 N N -0.319 118.150 118.700 -0.385 0.000 2.120 97 N HA -0.120 4.620 4.740 0.000 0.000 0.188 97 N C 1.735 177.050 175.510 -0.324 0.000 1.024 97 N CA 2.410 55.256 53.050 -0.340 0.000 0.852 97 N CB -0.583 37.665 38.487 -0.399 0.000 1.003 97 N HN 0.625 nan 8.380 nan 0.000 0.424 98 c N 0.329 118.721 118.600 -0.346 0.000 2.413 98 c HA -0.090 4.480 4.570 0.000 0.000 0.276 98 c C 2.179 176.182 174.090 -0.145 0.000 1.236 98 c CA 0.788 56.978 56.329 -0.233 0.000 1.735 98 c CB -1.110 41.320 42.510 -0.133 0.000 2.031 98 c HN 0.541 nan 8.230 nan 0.000 0.474 99 D N -0.033 120.263 120.400 -0.175 0.000 2.117 99 D HA -0.117 4.523 4.640 0.000 0.000 0.198 99 D C 2.272 178.485 176.300 -0.144 0.000 0.982 99 D CA 0.991 54.835 54.000 -0.259 0.000 0.828 99 D CB -0.545 40.183 40.800 -0.121 0.000 0.967 99 D HN 0.498 nan 8.370 nan 0.000 0.464 100 R N 0.637 121.036 120.500 -0.169 0.000 2.083 100 R HA -0.135 4.205 4.340 0.000 0.000 0.237 100 R C 1.757 177.964 176.300 -0.154 0.000 1.137 100 R CA 1.351 57.367 56.100 -0.141 0.000 0.951 100 R CB -0.010 30.206 30.300 -0.142 0.000 0.851 100 R HN 0.036 nan 8.270 nan 0.000 0.434 101 N N 0.477 119.072 118.700 -0.175 0.000 2.104 101 N HA -0.148 4.592 4.740 0.000 0.000 0.190 101 N C 1.532 176.909 175.510 -0.222 0.000 1.024 101 N CA 1.679 54.627 53.050 -0.170 0.000 0.853 101 N CB -0.406 37.983 38.487 -0.163 0.000 1.008 101 N HN 0.377 nan 8.380 nan 0.000 0.424 102 A N 0.614 123.254 122.820 -0.301 0.000 1.930 102 A HA 0.110 4.430 4.320 0.000 0.000 0.217 102 A C 2.318 179.398 177.584 -0.841 0.000 1.175 102 A CA 1.712 53.408 52.037 -0.568 0.000 0.627 102 A CB -0.799 17.755 19.000 -0.743 0.000 0.815 102 A HN 0.300 nan 8.150 nan 0.000 0.443 103 A N 0.081 122.603 122.820 -0.497 0.000 1.902 103 A HA -0.094 4.226 4.320 0.000 0.000 0.217 103 A C 2.107 179.526 177.584 -0.275 0.000 1.181 103 A CA 1.572 53.350 52.037 -0.431 0.000 0.623 103 A CB -0.594 18.289 19.000 -0.194 0.000 0.818 103 A HN 0.500 nan 8.150 nan 0.000 0.443 104 I N -1.143 119.310 120.570 -0.194 0.000 2.252 104 I HA -0.268 3.902 4.170 0.000 0.000 0.245 104 I C 2.677 178.745 176.117 -0.083 0.000 1.102 104 I CA 1.064 62.301 61.300 -0.106 0.000 1.385 104 I CB -0.486 37.464 38.000 -0.084 0.000 1.064 104 I HN 0.537 nan 8.210 nan 0.000 0.414 105 c N 1.063 119.588 118.600 -0.125 0.000 2.413 105 c HA -0.232 4.339 4.570 0.000 0.000 0.276 105 c C 2.860 177.008 174.090 0.096 0.000 1.236 105 c CA 0.802 57.111 56.329 -0.035 0.000 1.735 105 c CB -1.057 41.416 42.510 -0.061 0.000 2.031 105 c HN 0.434 nan 8.230 nan 0.000 0.474 106 F N 2.095 121.939 119.950 -0.176 0.000 2.161 106 F HA -0.098 4.429 4.527 0.000 0.000 0.300 106 F C 2.878 178.606 175.800 -0.119 0.000 1.089 106 F CA 1.790 59.636 58.000 -0.256 0.000 1.282 106 F CB -1.604 37.011 39.000 -0.642 0.000 1.010 106 F HN 0.436 nan 8.300 nan 0.000 0.485 107 S N -0.882 114.877 115.700 0.097 0.000 2.515 107 S HA -0.069 4.401 4.470 0.000 0.000 0.231 107 S C 1.509 176.150 174.600 0.069 0.000 0.987 107 S CA 0.558 58.803 58.200 0.075 0.000 0.936 107 S CB -0.173 63.048 63.200 0.034 0.000 0.766 107 S HN 0.178 nan 8.310 nan 0.000 0.528 108 K N 1.401 121.840 120.400 0.064 0.000 2.358 108 K HA 0.328 4.649 4.320 0.000 0.000 0.200 108 K C 0.520 177.160 176.600 0.066 0.000 1.030 108 K CA 0.182 56.501 56.287 0.053 0.000 1.097 108 K CB 0.893 33.412 32.500 0.032 0.000 0.862 108 K HN 0.552 nan 8.250 nan 0.000 0.534 109 V N -0.684 119.284 119.914 0.090 0.000 2.919 109 V HA 0.625 4.745 4.120 0.000 0.000 0.316 109 V C -2.741 173.423 176.094 0.117 0.000 1.077 109 V CA -2.585 59.770 62.300 0.092 0.000 0.977 109 V CB 1.441 33.319 31.823 0.091 0.000 1.039 109 V HN -0.163 nan 8.190 nan 0.000 0.441 110 P HA 0.311 nan 4.420 nan 0.000 0.272 110 P C -1.681 175.733 177.300 0.189 0.000 1.223 110 P CA 0.084 63.267 63.100 0.138 0.000 0.784 110 P CB 0.150 31.915 31.700 0.108 0.000 0.923 111 Y N 1.914 122.260 120.300 0.077 0.000 2.328 111 Y HA 0.363 4.913 4.550 0.000 0.000 0.337 111 Y C -0.415 175.568 175.900 0.138 0.000 0.966 111 Y CA -0.533 57.620 58.100 0.088 0.000 1.136 111 Y CB 0.900 39.369 38.460 0.014 0.000 1.170 111 Y HN 0.255 nan 8.280 nan 0.000 0.470 112 N N 6.819 125.449 118.700 -0.117 0.000 2.558 112 N HA 0.152 4.892 4.740 0.000 0.000 0.242 112 N C 0.288 175.627 175.510 -0.285 0.000 0.979 112 N CA -0.378 52.605 53.050 -0.111 0.000 0.931 112 N CB 1.684 40.128 38.487 -0.072 0.000 1.122 112 N HN 0.728 nan 8.380 nan 0.000 0.508 113 K N 1.162 121.476 120.400 -0.144 0.000 2.218 113 K HA -0.189 4.131 4.320 0.000 0.000 0.205 113 K C 1.031 177.519 176.600 -0.188 0.000 1.046 113 K CA 1.395 57.638 56.287 -0.073 0.000 0.933 113 K CB 0.245 32.793 32.500 0.081 0.000 0.728 113 K HN 0.421 nan 8.250 nan 0.000 0.454 114 E N -0.126 119.912 120.200 -0.270 0.000 2.160 114 E HA -0.169 4.182 4.350 0.000 0.000 0.195 114 E C 1.376 177.744 176.600 -0.387 0.000 0.991 114 E CA 1.067 57.272 56.400 -0.325 0.000 0.810 114 E CB -0.077 29.380 29.700 -0.406 0.000 0.742 114 E HN 0.378 nan 8.360 nan 0.000 0.466 115 H N 0.160 118.978 119.070 -0.421 0.000 2.539 115 H HA 0.148 4.704 4.556 0.000 0.000 0.267 115 H C 0.345 175.236 175.328 -0.728 0.000 0.982 115 H CA 0.319 55.989 56.048 -0.630 0.000 1.146 115 H CB 0.170 29.389 29.762 -0.904 0.000 1.382 115 H HN -0.098 nan 8.280 nan 0.000 0.577 116 K N 1.552 121.712 120.400 -0.401 0.000 2.382 116 K HA -0.037 4.283 4.320 0.000 0.000 0.275 116 K C 0.370 176.912 176.600 -0.097 0.000 1.009 116 K CA -0.053 56.129 56.287 -0.176 0.000 0.970 116 K CB 0.235 32.728 32.500 -0.012 0.000 0.934 116 K HN 0.428 nan 8.250 nan 0.000 0.479 117 N N 0.283 118.961 118.700 -0.035 0.000 2.727 117 N HA -0.269 4.471 4.740 0.000 0.000 0.249 117 N C -0.386 175.100 175.510 -0.041 0.000 1.048 117 N CA 0.175 53.214 53.050 -0.018 0.000 0.714 117 N CB -1.293 37.189 38.487 -0.008 0.000 0.959 117 N HN 0.349 nan 8.380 nan 0.000 0.544 118 L N 0.987 122.171 121.223 -0.065 0.000 2.456 118 L HA 0.132 4.472 4.340 0.000 0.000 0.272 118 L C 0.161 177.006 176.870 -0.041 0.000 1.189 118 L CA 0.005 54.809 54.840 -0.060 0.000 0.846 118 L CB 0.496 42.503 42.059 -0.088 0.000 1.111 118 L HN 0.112 nan 8.230 nan 0.000 0.475 119 D N 4.561 124.941 120.400 -0.033 0.000 2.401 119 D HA -0.005 4.635 4.640 0.000 0.000 0.254 119 D C 0.641 176.920 176.300 -0.035 0.000 1.192 119 D CA 0.083 54.066 54.000 -0.028 0.000 0.885 119 D CB 0.830 41.617 40.800 -0.022 0.000 1.147 119 D HN 0.502 nan 8.370 nan 0.000 0.478 120 K N 1.625 122.003 120.400 -0.036 0.000 2.585 120 K HA -0.054 4.266 4.320 0.000 0.000 0.194 120 K C 1.519 178.094 176.600 -0.042 0.000 1.037 120 K CA 0.621 56.881 56.287 -0.046 0.000 0.964 120 K CB 0.119 32.593 32.500 -0.043 0.000 0.787 120 K HN 0.334 nan 8.250 nan 0.000 0.488 121 M N -0.338 119.243 119.600 -0.032 0.000 2.476 121 M HA 0.017 4.497 4.480 0.000 0.000 0.262 121 M C 0.713 176.999 176.300 -0.025 0.000 1.111 121 M CA 1.126 56.410 55.300 -0.025 0.000 1.127 121 M CB -0.562 32.027 32.600 -0.019 0.000 1.376 121 M HN 0.046 nan 8.290 nan 0.000 0.465 122 N N -0.328 118.354 118.700 -0.028 0.000 2.461 122 N HA 0.012 4.752 4.740 0.000 0.000 0.188 122 N C 0.065 175.556 175.510 -0.031 0.000 1.134 122 N CA 0.150 53.184 53.050 -0.026 0.000 0.878 122 N CB 0.211 38.682 38.487 -0.026 0.000 0.972 122 N HN 0.274 nan 8.380 nan 0.000 0.456 123 c N 0.000 118.574 118.600 -0.043 0.000 2.653 123 c HA 0.000 4.570 4.570 0.000 0.000 0.325 123 c CA 0.000 56.296 56.329 -0.054 0.000 1.963 123 c CB 0.000 42.447 42.510 -0.104 0.000 2.134 123 c HN 0.000 nan 8.230 nan 0.000 0.568