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 1fdk_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALWQFNGMIK cKIPSSEPLL DFNNYGcYcG LGGSGTPVDD LDRccQTHDN DATA SEQUENCE cYKQAKKLDS cKVLVDNPYT NNYSYScSNN EITcSSENNA cEAFIcNcDR DATA SEQUENCE NAAIcFSKVP YNKEHKNLDK KNc 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 0.000 177.504 177.584 -0.134 0.000 1.274 1 A CA 0.000 51.974 52.037 -0.106 0.000 0.836 1 A CB 0.000 19.020 19.000 0.034 0.000 0.831 2 L N -0.459 120.606 121.223 -0.263 0.000 2.081 2 L HA -0.193 4.147 4.340 0.000 0.000 0.212 2 L C 2.020 178.641 176.870 -0.416 0.000 1.080 2 L CA 2.833 57.469 54.840 -0.340 0.000 0.754 2 L CB -0.686 41.011 42.059 -0.603 0.000 0.893 2 L HN 0.945 nan 8.230 nan 0.000 0.433 3 W N -0.133 121.240 121.300 0.121 0.000 2.402 3 W HA -0.182 4.478 4.660 0.000 0.000 0.286 3 W C 2.566 179.141 176.519 0.094 0.000 1.221 3 W CA 0.351 57.750 57.345 0.090 0.000 1.257 3 W CB -0.517 28.978 29.460 0.058 0.000 1.120 3 W HN 0.170 nan 8.180 nan 0.000 0.551 4 Q N -0.564 119.328 119.800 0.153 0.000 2.137 4 Q HA -0.118 4.222 4.340 0.000 0.000 0.198 4 Q C 2.093 178.128 176.000 0.059 0.000 0.960 4 Q CA 1.172 57.039 55.803 0.107 0.000 0.847 4 Q CB -0.687 27.851 28.738 -0.334 0.000 0.915 4 Q HN 0.234 nan 8.270 nan 0.000 0.448 5 F N 1.389 121.305 119.950 -0.056 0.000 2.146 5 F HA -0.132 4.395 4.527 -0.000 0.000 0.298 5 F C 1.799 177.558 175.800 -0.069 0.000 1.096 5 F CA 1.426 59.382 58.000 -0.074 0.000 1.275 5 F CB -0.617 38.368 39.000 -0.024 0.000 1.008 5 F HN 0.100 nan 8.300 nan 0.000 0.480 6 N N 0.192 118.882 118.700 -0.016 0.000 2.084 6 N HA -0.111 4.629 4.740 0.000 0.000 0.190 6 N C 2.136 177.657 175.510 0.019 0.000 1.030 6 N CA 1.898 54.910 53.050 -0.064 0.000 0.849 6 N CB -0.892 37.634 38.487 0.065 0.000 1.012 6 N HN 0.317 nan 8.380 nan 0.000 0.423 7 G N -0.072 108.805 108.800 0.129 0.000 2.422 7 G HA2 -0.181 3.779 3.960 0.000 0.000 0.218 7 G HA3 -0.181 3.779 3.960 0.000 0.000 0.218 7 G C 1.504 176.502 174.900 0.163 0.000 1.140 7 G CA 0.566 45.793 45.100 0.212 0.000 0.775 7 G HN 0.287 nan 8.290 nan 0.000 0.545 8 M N -0.113 119.485 119.600 -0.003 0.000 2.132 8 M HA 0.049 4.529 4.480 0.000 0.000 0.263 8 M C 2.525 178.798 176.300 -0.045 0.000 1.065 8 M CA 1.204 56.463 55.300 -0.069 0.000 1.122 8 M CB -0.325 32.183 32.600 -0.153 0.000 1.365 8 M HN 0.202 nan 8.290 nan 0.000 0.411 9 I N 0.018 120.518 120.570 -0.117 0.000 2.315 9 I HA -0.275 3.895 4.170 0.000 0.000 0.248 9 I C 2.172 178.286 176.117 -0.006 0.000 1.117 9 I CA 1.337 62.560 61.300 -0.128 0.000 1.404 9 I CB -0.348 37.508 38.000 -0.240 0.000 1.071 9 I HN 0.219 nan 8.210 nan 0.000 0.419 10 K N -0.208 120.210 120.400 0.031 0.000 2.211 10 K HA -0.154 4.166 4.320 0.000 0.000 0.203 10 K C 2.271 178.910 176.600 0.064 0.000 1.050 10 K CA 1.140 57.465 56.287 0.063 0.000 0.945 10 K CB -0.354 32.191 32.500 0.076 0.000 0.732 10 K HN 0.422 nan 8.250 nan 0.000 0.451 11 c N 1.425 120.071 118.600 0.076 0.000 2.429 11 c HA -0.065 4.505 4.570 0.000 0.000 0.277 11 c C 2.154 176.275 174.090 0.052 0.000 1.262 11 c CA 1.007 57.386 56.329 0.083 0.000 1.733 11 c CB -0.331 42.255 42.510 0.127 0.000 2.010 11 c HN 0.301 nan 8.230 nan 0.000 0.483 12 K N 0.658 121.077 120.400 0.033 0.000 2.137 12 K HA 0.246 4.566 4.320 0.000 0.000 0.202 12 K C 0.684 177.304 176.600 0.035 0.000 1.052 12 K CA 1.016 57.316 56.287 0.022 0.000 0.961 12 K CB -0.202 32.295 32.500 -0.006 0.000 0.741 12 K HN 0.543 nan 8.250 nan 0.000 0.452 13 I N 2.100 122.698 120.570 0.047 0.000 2.668 13 I HA 0.150 4.320 4.170 0.000 0.000 0.276 13 I C -2.066 174.084 176.117 0.056 0.000 1.139 13 I CA -1.783 59.555 61.300 0.063 0.000 1.133 13 I CB 1.758 39.828 38.000 0.116 0.000 1.327 13 I HN -0.195 nan 8.210 nan 0.000 0.520 14 P HA -0.161 nan 4.420 nan 0.000 0.219 14 P C 1.402 178.717 177.300 0.026 0.000 1.146 14 P CA 1.177 64.298 63.100 0.035 0.000 0.808 14 P CB 0.169 31.887 31.700 0.029 0.000 0.779 15 S N -2.268 113.442 115.700 0.016 0.000 2.603 15 S HA 0.085 4.555 4.470 0.000 0.000 0.220 15 S C 0.904 175.495 174.600 -0.015 0.000 0.967 15 S CA -0.186 58.013 58.200 -0.003 0.000 0.920 15 S CB -0.849 62.342 63.200 -0.016 0.000 0.773 15 S HN 0.180 nan 8.310 nan 0.000 0.529 16 S N 1.039 116.744 115.700 0.008 0.000 2.638 16 S HA 0.536 5.006 4.470 0.000 0.000 0.298 16 S C -0.673 173.943 174.600 0.026 0.000 1.111 16 S CA -0.778 57.421 58.200 -0.002 0.000 1.027 16 S CB 1.197 64.426 63.200 0.049 0.000 1.064 16 S HN 0.124 nan 8.310 nan 0.000 0.525 17 E N 1.907 122.108 120.200 0.002 0.000 2.267 17 E HA 0.273 4.623 4.350 0.000 0.000 0.241 17 E C -2.071 174.555 176.600 0.044 0.000 0.950 17 E CA -2.212 54.206 56.400 0.030 0.000 0.776 17 E CB 1.053 30.760 29.700 0.012 0.000 1.207 17 E HN 0.427 nan 8.360 nan 0.000 0.436 18 P HA -0.214 nan 4.420 nan 0.000 0.217 18 P C 1.524 178.939 177.300 0.192 0.000 1.158 18 P CA 0.721 64.002 63.100 0.300 0.000 0.887 18 P CB 0.348 32.144 31.700 0.160 0.000 0.792 19 L N -1.698 119.587 121.223 0.103 0.000 2.265 19 L HA -0.137 4.203 4.340 0.000 0.000 0.215 19 L C 1.706 178.620 176.870 0.073 0.000 1.117 19 L CA 1.774 56.666 54.840 0.087 0.000 0.782 19 L CB -0.792 41.319 42.059 0.085 0.000 0.914 19 L HN 0.025 nan 8.230 nan 0.000 0.441 20 L N -0.839 120.409 121.223 0.042 0.000 2.221 20 L HA -0.005 4.335 4.340 0.000 0.000 0.202 20 L C 2.206 179.053 176.870 -0.038 0.000 1.074 20 L CA 1.196 56.042 54.840 0.010 0.000 0.795 20 L CB -0.828 41.228 42.059 -0.006 0.000 0.960 20 L HN 0.120 nan 8.230 nan 0.000 0.458 21 D N -0.909 119.401 120.400 -0.150 0.000 2.149 21 D HA -0.091 4.549 4.640 0.000 0.000 0.201 21 D C 1.859 177.892 176.300 -0.444 0.000 0.972 21 D CA 1.381 55.133 54.000 -0.413 0.000 0.835 21 D CB 0.117 40.402 40.800 -0.859 0.000 0.966 21 D HN 0.271 nan 8.370 nan 0.000 0.476 22 F N -0.188 119.767 119.950 0.009 0.000 2.720 22 F HA 0.177 4.704 4.527 -0.000 0.000 0.301 22 F C 0.915 176.727 175.800 0.019 0.000 1.103 22 F CA -0.668 57.293 58.000 -0.065 0.000 1.291 22 F CB -0.140 38.714 39.000 -0.243 0.000 1.086 22 F HN -0.266 nan 8.300 nan 0.000 0.592 23 N N 1.120 119.937 118.700 0.196 0.000 2.525 23 N HA 0.072 4.813 4.740 0.000 0.000 0.271 23 N C 0.301 175.903 175.510 0.154 0.000 1.194 23 N CA 0.447 53.597 53.050 0.167 0.000 0.964 23 N CB 0.114 38.674 38.487 0.121 0.000 1.126 23 N HN 0.147 nan 8.380 nan 0.000 0.452 24 N N 0.848 119.632 118.700 0.140 0.000 2.780 24 N HA -0.290 4.450 4.740 0.000 0.000 0.248 24 N C -1.611 173.978 175.510 0.133 0.000 1.102 24 N CA 0.421 53.534 53.050 0.105 0.000 0.697 24 N CB -1.090 37.439 38.487 0.070 0.000 1.028 24 N HN 0.536 nan 8.380 nan 0.000 0.554 25 Y N 0.585 120.899 120.300 0.024 0.000 2.364 25 Y HA 0.489 5.039 4.550 0.000 0.000 0.340 25 Y C 0.999 176.894 175.900 -0.010 0.000 0.975 25 Y CA 0.995 59.088 58.100 -0.011 0.000 1.089 25 Y CB 1.145 39.583 38.460 -0.036 0.000 1.192 25 Y HN 0.323 nan 8.280 nan 0.000 0.454 26 G N 2.945 111.602 108.800 -0.238 0.000 2.578 26 G HA2 -0.320 3.640 3.960 0.000 0.000 0.275 26 G HA3 -0.320 3.640 3.960 0.000 0.000 0.275 26 G C 0.607 175.475 174.900 -0.053 0.000 1.271 26 G CA -0.015 44.990 45.100 -0.159 0.000 0.941 26 G HN 0.905 nan 8.290 nan 0.000 0.564 27 c N -0.917 117.667 118.600 -0.027 0.000 2.696 27 c HA 0.442 5.012 4.570 0.000 0.000 0.264 27 c C 1.790 175.677 174.090 -0.338 0.000 1.288 27 c CA 1.208 57.444 56.329 -0.155 0.000 1.717 27 c CB -1.276 41.128 42.510 -0.176 0.000 1.893 27 c HN 0.495 nan 8.230 nan 0.000 0.577 28 Y N -1.665 118.673 120.300 0.064 0.000 2.494 28 Y HA 0.231 4.780 4.550 -0.000 0.000 0.271 28 Y C 1.438 177.424 175.900 0.143 0.000 1.113 28 Y CA -0.342 57.815 58.100 0.096 0.000 1.240 28 Y CB -0.218 38.298 38.460 0.094 0.000 1.268 28 Y HN 0.066 nan 8.280 nan 0.000 0.510 29 c N 2.538 121.317 118.600 0.298 0.000 2.540 29 c HA 0.655 5.225 4.570 0.000 0.000 0.377 29 c C 1.059 175.284 174.090 0.224 0.000 1.274 29 c CA 0.253 56.747 56.329 0.275 0.000 1.718 29 c CB -1.315 41.339 42.510 0.239 0.000 2.391 29 c HN 0.718 nan 8.230 nan 0.000 0.565 30 G N 2.835 111.776 108.800 0.235 0.000 2.354 30 G HA2 0.214 4.174 3.960 0.000 0.000 0.582 30 G HA3 0.214 4.174 3.960 0.000 0.000 0.582 30 G C -1.298 173.689 174.900 0.144 0.000 1.316 30 G CA -1.119 44.081 45.100 0.168 0.000 0.995 30 G HN 0.523 nan 8.290 nan 0.000 0.573 31 L N 1.716 122.975 121.223 0.061 0.000 2.499 31 L HA 0.506 4.846 4.340 0.000 0.000 0.273 31 L C 1.523 178.411 176.870 0.031 0.000 1.195 31 L CA 2.691 57.534 54.840 0.005 0.000 0.882 31 L CB 0.275 42.283 42.059 -0.085 0.000 1.133 31 L HN 2.635 nan 8.230 nan 0.000 0.483 32 G N 2.710 111.548 108.800 0.062 0.000 2.632 32 G HA2 0.391 4.351 3.960 0.000 0.000 0.224 32 G HA3 0.391 4.351 3.960 0.000 0.000 0.224 32 G C -0.105 174.808 174.900 0.021 0.000 1.341 32 G CA -0.300 44.824 45.100 0.040 0.000 0.880 32 G HN 1.840 nan 8.290 nan 0.000 0.566 33 G N -2.199 106.544 108.800 -0.094 0.000 2.220 33 G HA2 0.672 4.632 3.960 0.000 0.000 0.232 33 G HA3 0.672 4.632 3.960 0.000 0.000 0.232 33 G C -0.486 174.132 174.900 -0.470 0.000 1.680 33 G CA 0.959 45.828 45.100 -0.386 0.000 0.922 33 G HN 2.719 nan 8.290 nan 0.000 0.723 34 S N 0.750 116.065 115.700 -0.641 0.000 2.607 34 S HA 1.068 5.538 4.470 0.000 0.000 0.273 34 S C 0.584 175.022 174.600 -0.269 0.000 1.148 34 S CA 0.308 58.329 58.200 -0.298 0.000 0.833 34 S CB 1.793 64.912 63.200 -0.134 0.000 1.130 34 S HN 2.956 nan 8.310 nan 0.000 0.470 35 G N 0.641 109.438 108.800 -0.005 0.000 2.615 35 G HA2 0.020 3.980 3.960 0.000 0.000 0.218 35 G HA3 0.020 3.980 3.960 0.000 0.000 0.218 35 G C -0.462 174.561 174.900 0.204 0.000 1.339 35 G CA -0.365 44.770 45.100 0.058 0.000 0.884 35 G HN 1.437 nan 8.290 nan 0.000 0.559 36 T N 3.495 118.130 114.554 0.136 0.000 2.771 36 T HA 0.580 4.930 4.350 0.000 0.000 0.291 36 T C -2.159 172.641 174.700 0.167 0.000 0.954 36 T CA -0.419 61.762 62.100 0.135 0.000 1.045 36 T CB 1.513 70.415 68.868 0.057 0.000 0.917 36 T HN 0.535 nan 8.240 nan 0.000 0.484 37 P HA 0.014 nan 4.420 nan 0.000 0.265 37 P C 1.174 178.487 177.300 0.022 0.000 1.187 37 P CA -0.280 62.908 63.100 0.147 0.000 0.766 37 P CB 0.430 32.137 31.700 0.012 0.000 0.820 38 V N -0.677 119.194 119.914 -0.071 0.000 2.951 38 V HA 0.043 4.163 4.120 0.000 0.000 0.255 38 V C 0.430 176.403 176.094 -0.201 0.000 1.088 38 V CA 1.511 63.670 62.300 -0.236 0.000 1.109 38 V CB -0.994 30.476 31.823 -0.588 0.000 0.724 38 V HN 0.609 nan 8.190 nan 0.000 0.471 39 D N -2.657 117.686 120.400 -0.094 0.000 2.838 39 D HA 0.202 4.842 4.640 0.000 0.000 0.334 39 D C 0.215 176.545 176.300 0.050 0.000 1.315 39 D CA -0.204 53.806 54.000 0.017 0.000 0.917 39 D CB 0.197 41.059 40.800 0.105 0.000 1.435 39 D HN -0.137 nan 8.370 nan 0.000 0.517 40 D N -0.415 120.025 120.400 0.066 0.000 2.117 40 D HA -0.069 4.571 4.640 0.000 0.000 0.197 40 D C 1.839 178.175 176.300 0.059 0.000 0.987 40 D CA 0.759 54.792 54.000 0.054 0.000 0.829 40 D CB 0.019 40.852 40.800 0.054 0.000 0.961 40 D HN 0.346 nan 8.370 nan 0.000 0.460 41 L N 0.614 121.875 121.223 0.063 0.000 2.083 41 L HA -0.188 4.152 4.340 0.000 0.000 0.209 41 L C 1.874 178.760 176.870 0.026 0.000 1.083 41 L CA 1.463 56.297 54.840 -0.010 0.000 0.752 41 L CB -0.030 41.922 42.059 -0.179 0.000 0.899 41 L HN -0.131 nan 8.230 nan 0.000 0.433 42 D N -0.235 120.238 120.400 0.123 0.000 2.178 42 D HA -0.226 4.414 4.640 0.000 0.000 0.202 42 D C 2.273 178.620 176.300 0.079 0.000 0.974 42 D CA 0.911 55.010 54.000 0.166 0.000 0.841 42 D CB 0.113 41.006 40.800 0.155 0.000 0.953 42 D HN 0.180 nan 8.370 nan 0.000 0.478 43 R N -0.643 119.873 120.500 0.027 0.000 2.075 43 R HA -0.064 4.276 4.340 0.000 0.000 0.232 43 R C 2.347 178.638 176.300 -0.016 0.000 1.126 43 R CA 1.296 57.371 56.100 -0.042 0.000 0.963 43 R CB -0.443 29.842 30.300 -0.026 0.000 0.858 43 R HN 0.210 nan 8.270 nan 0.000 0.435 44 c N -0.361 118.281 118.600 0.069 0.000 2.398 44 c HA -0.197 4.373 4.570 0.000 0.000 0.276 44 c C 2.857 177.063 174.090 0.194 0.000 1.222 44 c CA 0.687 57.103 56.329 0.145 0.000 1.746 44 c CB -1.040 41.665 42.510 0.325 0.000 2.039 44 c HN 0.684 nan 8.230 nan 0.000 0.470 45 c N -0.362 118.390 118.600 0.253 0.000 2.425 45 c HA -0.150 4.420 4.570 0.000 0.000 0.277 45 c C 2.789 176.966 174.090 0.143 0.000 1.280 45 c CA 1.220 57.725 56.329 0.295 0.000 1.744 45 c CB -1.548 41.156 42.510 0.324 0.000 1.989 45 c HN 0.691 nan 8.230 nan 0.000 0.491 46 Q N 0.476 120.207 119.800 -0.116 0.000 2.050 46 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 46 Q C 2.075 177.962 176.000 -0.188 0.000 0.980 46 Q CA 2.120 57.647 55.803 -0.459 0.000 0.840 46 Q CB -0.190 28.010 28.738 -0.898 0.000 0.898 46 Q HN 0.630 nan 8.270 nan 0.000 0.424 47 T N 0.239 114.725 114.554 -0.113 0.000 2.746 47 T HA -0.205 4.145 4.350 0.000 0.000 0.267 47 T C 1.580 176.239 174.700 -0.068 0.000 1.039 47 T CA 1.419 63.473 62.100 -0.077 0.000 1.142 47 T CB -0.501 68.331 68.868 -0.059 0.000 0.866 47 T HN 0.472 nan 8.240 nan 0.000 0.444 48 H N 1.005 119.979 119.070 -0.160 0.000 2.352 48 H HA -0.120 4.436 4.556 -0.000 0.000 0.299 48 H C 1.660 176.799 175.328 -0.316 0.000 1.097 48 H CA 1.644 57.516 56.048 -0.294 0.000 1.311 48 H CB -0.011 29.562 29.762 -0.315 0.000 1.377 48 H HN 0.244 nan 8.280 nan 0.000 0.504 49 D N 0.164 120.456 120.400 -0.180 0.000 2.144 49 D HA -0.119 4.521 4.640 0.000 0.000 0.200 49 D C 1.915 178.189 176.300 -0.043 0.000 0.978 49 D CA 0.630 54.571 54.000 -0.098 0.000 0.833 49 D CB -0.297 40.585 40.800 0.136 0.000 0.961 49 D HN 0.380 nan 8.370 nan 0.000 0.470 50 N N -0.143 118.531 118.700 -0.043 0.000 2.270 50 N HA -0.101 4.639 4.740 0.000 0.000 0.181 50 N C 1.826 177.345 175.510 0.015 0.000 1.016 50 N CA 0.295 53.343 53.050 -0.004 0.000 0.870 50 N CB -0.638 37.837 38.487 -0.019 0.000 0.979 50 N HN 0.209 nan 8.380 nan 0.000 0.431 51 c N 0.507 119.081 118.600 -0.042 0.000 2.432 51 c HA -0.107 4.463 4.570 0.000 0.000 0.277 51 c C 2.406 176.619 174.090 0.205 0.000 1.249 51 c CA 0.409 56.756 56.329 0.029 0.000 1.725 51 c CB -1.278 41.149 42.510 -0.139 0.000 2.028 51 c HN 0.363 nan 8.230 nan 0.000 0.477 52 Y N 1.374 121.583 120.300 -0.151 0.000 2.181 52 Y HA -0.097 4.453 4.550 0.000 0.000 0.288 52 Y C 2.486 178.352 175.900 -0.056 0.000 1.146 52 Y CA 1.378 59.397 58.100 -0.136 0.000 1.164 52 Y CB -0.951 37.370 38.460 -0.231 0.000 0.982 52 Y HN 0.454 nan 8.280 nan 0.000 0.515 53 K N -0.342 120.140 120.400 0.136 0.000 2.057 53 K HA -0.259 4.061 4.320 0.000 0.000 0.207 53 K C 2.158 178.771 176.600 0.022 0.000 1.049 53 K CA 1.645 57.973 56.287 0.068 0.000 0.931 53 K CB -0.182 32.356 32.500 0.064 0.000 0.714 53 K HN 0.146 nan 8.250 nan 0.000 0.440 54 Q N 0.874 120.705 119.800 0.052 0.000 2.030 54 Q HA -0.148 4.192 4.340 0.000 0.000 0.204 54 Q C 1.932 177.809 176.000 -0.205 0.000 0.986 54 Q CA 2.122 57.929 55.803 0.008 0.000 0.843 54 Q CB -0.405 28.451 28.738 0.197 0.000 0.904 54 Q HN 0.315 nan 8.270 nan 0.000 0.420 55 A N 0.712 123.406 122.820 -0.210 0.000 1.917 55 A HA -0.272 4.048 4.320 0.000 0.000 0.219 55 A C 1.942 179.334 177.584 -0.320 0.000 1.182 55 A CA 2.053 53.792 52.037 -0.495 0.000 0.633 55 A CB -0.599 18.336 19.000 -0.108 0.000 0.819 55 A HN 0.447 nan 8.150 nan 0.000 0.448 56 K N -0.253 120.046 120.400 -0.169 0.000 2.211 56 K HA -0.100 4.220 4.320 0.000 0.000 0.203 56 K C 1.822 178.350 176.600 -0.121 0.000 1.050 56 K CA 1.292 57.505 56.287 -0.123 0.000 0.945 56 K CB -0.149 32.312 32.500 -0.064 0.000 0.732 56 K HN 0.462 nan 8.250 nan 0.000 0.451 57 K N 0.588 120.909 120.400 -0.133 0.000 2.211 57 K HA -0.048 4.273 4.320 0.000 0.000 0.203 57 K C 0.283 176.799 176.600 -0.141 0.000 1.050 57 K CA 0.329 56.548 56.287 -0.112 0.000 0.945 57 K CB -0.109 32.333 32.500 -0.098 0.000 0.732 57 K HN -0.023 nan 8.250 nan 0.000 0.451 58 L N 2.599 123.691 121.223 -0.218 0.000 2.513 58 L HA -0.088 4.252 4.340 0.000 0.000 0.272 58 L C 1.130 177.913 176.870 -0.145 0.000 1.187 58 L CA 0.779 55.485 54.840 -0.224 0.000 0.895 58 L CB 0.343 42.181 42.059 -0.369 0.000 1.147 58 L HN 0.114 nan 8.230 nan 0.000 0.483 59 D N 1.133 121.469 120.400 -0.107 0.000 2.133 59 D HA -0.179 4.461 4.640 0.000 0.000 0.195 59 D C 1.650 177.910 176.300 -0.067 0.000 0.997 59 D CA 1.858 55.814 54.000 -0.073 0.000 0.840 59 D CB 0.206 40.972 40.800 -0.056 0.000 0.947 59 D HN 0.657 nan 8.370 nan 0.000 0.452 60 S N -0.032 115.623 115.700 -0.075 0.000 2.447 60 S HA -0.097 4.373 4.470 0.000 0.000 0.233 60 S C 2.205 176.769 174.600 -0.061 0.000 1.006 60 S CA 0.391 58.556 58.200 -0.058 0.000 0.957 60 S CB -0.141 63.028 63.200 -0.052 0.000 0.773 60 S HN 0.376 nan 8.310 nan 0.000 0.507 61 c N 1.793 120.340 118.600 -0.090 0.000 2.507 61 c HA 0.133 4.703 4.570 0.000 0.000 0.280 61 c C 2.368 176.418 174.090 -0.066 0.000 1.345 61 c CA -0.078 56.199 56.329 -0.087 0.000 1.736 61 c CB -0.668 41.762 42.510 -0.133 0.000 2.060 61 c HN 0.603 nan 8.230 nan 0.000 0.498 62 K N 1.142 121.503 120.400 -0.065 0.000 2.280 62 K HA -0.067 4.253 4.320 0.000 0.000 0.202 62 K C 1.553 178.134 176.600 -0.032 0.000 1.047 62 K CA 1.021 57.280 56.287 -0.047 0.000 0.942 62 K CB -0.220 32.252 32.500 -0.047 0.000 0.739 62 K HN 0.380 nan 8.250 nan 0.000 0.457 63 V N 1.845 121.740 119.914 -0.031 0.000 2.788 63 V HA -0.037 4.083 4.120 0.000 0.000 0.251 63 V C 1.288 177.373 176.094 -0.014 0.000 1.068 63 V CA 0.667 62.955 62.300 -0.020 0.000 1.090 63 V CB -0.438 31.374 31.823 -0.019 0.000 0.710 63 V HN 0.195 nan 8.190 nan 0.000 0.467 64 L N -0.215 120.997 121.223 -0.017 0.000 2.453 64 L HA 0.163 4.503 4.340 0.000 0.000 0.261 64 L C 1.508 178.375 176.870 -0.005 0.000 1.179 64 L CA -0.179 54.655 54.840 -0.009 0.000 0.813 64 L CB 0.894 42.946 42.059 -0.011 0.000 1.110 64 L HN -0.017 nan 8.230 nan 0.000 0.466 65 V N -0.723 119.193 119.914 0.004 0.000 2.488 65 V HA -0.113 4.007 4.120 0.000 0.000 0.246 65 V C 0.249 176.350 176.094 0.012 0.000 1.046 65 V CA 1.029 63.334 62.300 0.009 0.000 1.053 65 V CB -0.814 31.018 31.823 0.015 0.000 0.679 65 V HN 0.896 nan 8.190 nan 0.000 0.458 66 D N 0.685 121.094 120.400 0.013 0.000 2.181 66 D HA 0.259 4.899 4.640 0.000 0.000 0.248 66 D C 0.078 176.376 176.300 -0.004 0.000 1.020 66 D CA -0.724 53.287 54.000 0.018 0.000 0.891 66 D CB 0.374 41.194 40.800 0.035 0.000 1.187 66 D HN 0.255 nan 8.370 nan 0.000 0.443 67 N N 0.893 119.595 118.700 0.003 0.000 2.364 67 N HA 0.131 4.871 4.740 0.000 0.000 0.264 67 N C -1.860 173.583 175.510 -0.113 0.000 1.263 67 N CA -1.265 51.767 53.050 -0.030 0.000 0.959 67 N CB 0.351 38.859 38.487 0.034 0.000 1.204 67 N HN 0.022 nan 8.380 nan 0.000 0.550 68 P HA -0.066 nan 4.420 nan 0.000 0.221 68 P C 0.548 177.487 177.300 -0.602 0.000 1.145 68 P CA 1.253 63.969 63.100 -0.639 0.000 0.795 68 P CB -0.132 30.734 31.700 -1.391 0.000 0.775 69 Y N -2.193 118.007 120.300 -0.165 0.000 2.395 69 Y HA 0.007 4.557 4.550 -0.000 0.000 0.293 69 Y C 2.236 178.111 175.900 -0.043 0.000 1.123 69 Y CA 1.267 59.334 58.100 -0.055 0.000 1.227 69 Y CB -0.461 37.998 38.460 -0.002 0.000 1.012 69 Y HN -0.054 nan 8.280 nan 0.000 0.552 70 T N -0.866 113.746 114.554 0.096 0.000 3.145 70 T HA 0.093 4.443 4.350 0.000 0.000 0.281 70 T C 0.035 174.780 174.700 0.076 0.000 1.003 70 T CA -0.263 61.908 62.100 0.118 0.000 0.901 70 T CB -0.520 68.436 68.868 0.146 0.000 1.112 70 T HN -0.015 nan 8.240 nan 0.000 0.535 71 N N 3.164 121.876 118.700 0.020 0.000 2.482 71 N HA 0.144 4.884 4.740 0.000 0.000 0.242 71 N C -0.651 174.880 175.510 0.035 0.000 1.100 71 N CA -0.042 53.023 53.050 0.026 0.000 0.946 71 N CB 0.192 38.678 38.487 -0.002 0.000 1.227 71 N HN 0.403 nan 8.380 nan 0.000 0.508 72 N N 2.826 121.547 118.700 0.035 0.000 2.492 72 N HA 0.022 4.762 4.740 0.000 0.000 0.262 72 N C -0.352 175.176 175.510 0.031 0.000 1.202 72 N CA 0.494 53.531 53.050 -0.021 0.000 0.926 72 N CB 0.637 39.142 38.487 0.029 0.000 1.078 72 N HN 0.503 nan 8.380 nan 0.000 0.454 73 Y N -1.590 118.777 120.300 0.111 0.000 2.698 73 Y HA 0.632 5.182 4.550 -0.000 0.000 0.332 73 Y C -0.326 175.665 175.900 0.152 0.000 1.119 73 Y CA -1.456 56.706 58.100 0.102 0.000 1.109 73 Y CB 0.687 39.191 38.460 0.074 0.000 1.308 73 Y HN 0.262 nan 8.280 nan 0.000 0.499 74 S N 0.739 116.713 115.700 0.455 0.000 2.482 74 S HA 0.764 5.234 4.470 0.000 0.000 0.303 74 S C -1.644 173.213 174.600 0.429 0.000 1.091 74 S CA -0.412 57.983 58.200 0.324 0.000 1.057 74 S CB 0.268 63.565 63.200 0.162 0.000 1.031 74 S HN 0.889 nan 8.310 nan 0.000 0.485 75 Y N 0.927 121.347 120.300 0.200 0.000 2.689 75 Y HA 0.767 5.317 4.550 0.000 0.000 0.333 75 Y C -0.966 174.996 175.900 0.104 0.000 1.208 75 Y CA -0.979 57.215 58.100 0.157 0.000 1.055 75 Y CB 0.651 39.250 38.460 0.231 0.000 1.304 75 Y HN 0.594 nan 8.280 nan 0.000 0.455 76 S N 0.755 116.406 115.700 -0.081 0.000 2.595 76 S HA 0.727 5.197 4.470 0.000 0.000 0.281 76 S C -1.588 173.024 174.600 0.020 0.000 1.117 76 S CA -0.633 57.447 58.200 -0.199 0.000 0.873 76 S CB 1.485 64.641 63.200 -0.073 0.000 1.108 76 S HN 1.438 nan 8.310 nan 0.000 0.477 77 c N 2.737 121.331 118.600 -0.009 0.000 2.396 77 c HA 0.911 5.481 4.570 0.000 0.000 0.321 77 c C -0.507 173.605 174.090 0.036 0.000 1.233 77 c CA 0.216 56.601 56.329 0.093 0.000 1.440 77 c CB 0.246 42.843 42.510 0.146 0.000 2.110 77 c HN 1.270 nan 8.230 nan 0.000 0.473 78 S N 5.141 120.865 115.700 0.039 0.000 2.614 78 S HA 0.505 4.975 4.470 0.000 0.000 0.275 78 S C -0.421 174.194 174.600 0.026 0.000 1.161 78 S CA -0.476 57.738 58.200 0.023 0.000 0.969 78 S CB 0.961 64.169 63.200 0.013 0.000 1.059 78 S HN 0.992 nan 8.310 nan 0.000 0.482 79 N N 2.351 121.065 118.700 0.022 0.000 2.735 79 N HA -0.211 4.529 4.740 0.000 0.000 0.248 79 N C -0.243 175.282 175.510 0.025 0.000 1.083 79 N CA 1.197 54.259 53.050 0.021 0.000 0.703 79 N CB -1.826 36.670 38.487 0.016 0.000 1.005 79 N HN 1.045 nan 8.380 nan 0.000 0.550 80 N N -1.317 117.403 118.700 0.034 0.000 2.741 80 N HA -0.220 4.520 4.740 0.000 0.000 0.251 80 N C -0.913 174.619 175.510 0.038 0.000 1.112 80 N CA 1.521 54.593 53.050 0.038 0.000 0.750 80 N CB -0.643 37.861 38.487 0.029 0.000 1.119 80 N HN 0.635 nan 8.380 nan 0.000 0.561 81 E N 0.137 120.362 120.200 0.042 0.000 2.199 81 E HA 0.559 4.909 4.350 0.000 0.000 0.269 81 E C -0.321 176.319 176.600 0.068 0.000 0.899 81 E CA -0.734 55.690 56.400 0.040 0.000 0.772 81 E CB 1.827 31.544 29.700 0.027 0.000 1.155 81 E HN 0.141 nan 8.360 nan 0.000 0.408 82 I N 1.756 122.366 120.570 0.068 0.000 2.392 82 I HA 0.291 4.461 4.170 0.000 0.000 0.295 82 I C -0.322 175.849 176.117 0.090 0.000 0.985 82 I CA -0.334 61.038 61.300 0.119 0.000 1.221 82 I CB 1.790 39.835 38.000 0.075 0.000 1.366 82 I HN 0.362 nan 8.210 nan 0.000 0.467 83 T N 4.419 119.055 114.554 0.137 0.000 2.890 83 T HA 0.252 4.602 4.350 0.000 0.000 0.295 83 T C -0.589 174.187 174.700 0.127 0.000 0.993 83 T CA -0.342 61.811 62.100 0.089 0.000 0.979 83 T CB 0.838 69.743 68.868 0.062 0.000 0.967 83 T HN 0.493 nan 8.240 nan 0.000 0.441 84 c N 3.001 121.641 118.600 0.066 0.000 2.576 84 c HA 0.496 5.066 4.570 0.000 0.000 0.401 84 c C 1.481 175.609 174.090 0.062 0.000 1.314 84 c CA -0.259 56.107 56.329 0.061 0.000 1.855 84 c CB -0.080 42.398 42.510 -0.053 0.000 2.537 84 c HN 0.943 nan 8.230 nan 0.000 0.578 85 S N 1.893 117.653 115.700 0.099 0.000 2.572 85 S HA 0.077 4.547 4.470 0.000 0.000 0.279 85 S C 1.334 175.962 174.600 0.047 0.000 1.341 85 S CA 0.058 58.300 58.200 0.071 0.000 1.043 85 S CB 0.647 63.899 63.200 0.087 0.000 0.887 85 S HN 0.981 nan 8.310 nan 0.000 0.516 86 S N 2.469 118.188 115.700 0.033 0.000 2.607 86 S HA -0.041 4.429 4.470 0.000 0.000 0.224 86 S C 1.375 175.992 174.600 0.029 0.000 0.969 86 S CA 0.784 58.998 58.200 0.024 0.000 0.927 86 S CB -0.329 62.880 63.200 0.016 0.000 0.772 86 S HN 0.891 nan 8.310 nan 0.000 0.533 87 E N 1.563 121.786 120.200 0.038 0.000 2.358 87 E HA -0.013 4.337 4.350 0.000 0.000 0.195 87 E C 0.176 176.805 176.600 0.049 0.000 1.010 87 E CA -0.010 56.414 56.400 0.040 0.000 0.856 87 E CB -0.335 29.390 29.700 0.042 0.000 0.795 87 E HN 0.675 nan 8.360 nan 0.000 0.504 88 N N 1.078 119.814 118.700 0.060 0.000 2.454 88 N HA 0.021 4.761 4.740 0.000 0.000 0.254 88 N C -0.682 174.857 175.510 0.048 0.000 1.228 88 N CA -0.110 52.982 53.050 0.070 0.000 0.900 88 N CB 0.469 39.002 38.487 0.076 0.000 1.089 88 N HN 0.194 nan 8.380 nan 0.000 0.449 89 N N 0.338 119.068 118.700 0.049 0.000 2.408 89 N HA 0.200 4.940 4.740 0.000 0.000 0.260 89 N C 1.121 176.653 175.510 0.035 0.000 1.242 89 N CA -0.431 52.640 53.050 0.035 0.000 0.959 89 N CB 0.657 39.162 38.487 0.030 0.000 1.201 89 N HN 0.552 nan 8.380 nan 0.000 0.511 90 A N 0.317 123.153 122.820 0.027 0.000 1.882 90 A HA -0.323 3.997 4.320 0.000 0.000 0.220 90 A C 2.359 179.970 177.584 0.045 0.000 1.253 90 A CA 2.143 54.199 52.037 0.032 0.000 0.664 90 A CB -1.508 17.499 19.000 0.011 0.000 0.838 90 A HN 0.867 nan 8.150 nan 0.000 0.460 91 c N -0.462 118.147 118.600 0.015 0.000 2.413 91 c HA -0.138 4.432 4.570 0.000 0.000 0.277 91 c C 2.663 176.784 174.090 0.052 0.000 1.228 91 c CA 1.695 58.028 56.329 0.006 0.000 1.731 91 c CB -1.636 40.857 42.510 -0.028 0.000 2.042 91 c HN 0.724 nan 8.230 nan 0.000 0.468 92 E N 0.643 120.877 120.200 0.057 0.000 2.118 92 E HA -0.179 4.171 4.350 0.000 0.000 0.195 92 E C 2.356 178.960 176.600 0.006 0.000 0.992 92 E CA 1.446 57.897 56.400 0.085 0.000 0.804 92 E CB -0.324 29.458 29.700 0.137 0.000 0.741 92 E HN 0.765 nan 8.360 nan 0.000 0.458 93 A N 0.772 123.602 122.820 0.017 0.000 1.930 93 A HA -0.162 4.158 4.320 0.000 0.000 0.217 93 A C 1.939 179.491 177.584 -0.053 0.000 1.175 93 A CA 0.911 52.929 52.037 -0.032 0.000 0.627 93 A CB -0.589 18.414 19.000 0.006 0.000 0.815 93 A HN 0.294 nan 8.150 nan 0.000 0.443 94 F N 0.424 120.303 119.950 -0.118 0.000 2.113 94 F HA -0.082 4.445 4.527 -0.000 0.000 0.297 94 F C 1.978 177.684 175.800 -0.157 0.000 1.103 94 F CA 1.612 59.541 58.000 -0.118 0.000 1.248 94 F CB -0.161 38.786 39.000 -0.088 0.000 0.999 94 F HN 0.158 nan 8.300 nan 0.000 0.475 95 I N -0.961 119.649 120.570 0.067 0.000 2.226 95 I HA -0.353 3.817 4.170 0.000 0.000 0.245 95 I C 2.771 178.687 176.117 -0.335 0.000 1.100 95 I CA 1.197 62.461 61.300 -0.060 0.000 1.374 95 I CB -0.716 37.249 38.000 -0.058 0.000 1.057 95 I HN 0.350 nan 8.210 nan 0.000 0.413 96 c N 1.242 119.443 118.600 -0.665 0.000 2.413 96 c HA -0.221 4.349 4.570 0.000 0.000 0.276 96 c C 2.748 176.533 174.090 -0.509 0.000 1.248 96 c CA 1.997 57.721 56.329 -1.008 0.000 1.742 96 c CB -1.353 40.620 42.510 -0.895 0.000 2.017 96 c HN 0.604 nan 8.230 nan 0.000 0.481 97 N N -0.340 118.127 118.700 -0.388 0.000 2.084 97 N HA -0.115 4.625 4.740 0.000 0.000 0.190 97 N C 1.730 177.037 175.510 -0.338 0.000 1.030 97 N CA 2.494 55.339 53.050 -0.341 0.000 0.849 97 N CB -0.637 37.621 38.487 -0.382 0.000 1.012 97 N HN 0.612 nan 8.380 nan 0.000 0.423 98 c N 0.364 118.757 118.600 -0.345 0.000 2.413 98 c HA -0.081 4.489 4.570 0.000 0.000 0.276 98 c C 2.179 176.137 174.090 -0.221 0.000 1.236 98 c CA 0.829 57.006 56.329 -0.253 0.000 1.735 98 c CB -1.112 41.309 42.510 -0.147 0.000 2.031 98 c HN 0.546 nan 8.230 nan 0.000 0.474 99 D N -0.067 120.155 120.400 -0.295 0.000 2.117 99 D HA -0.117 4.523 4.640 0.000 0.000 0.197 99 D C 2.288 178.380 176.300 -0.346 0.000 0.987 99 D CA 0.948 54.638 54.000 -0.516 0.000 0.829 99 D CB -0.546 40.035 40.800 -0.365 0.000 0.961 99 D HN 0.505 nan 8.370 nan 0.000 0.460 100 R N 0.645 120.978 120.500 -0.279 0.000 2.073 100 R HA -0.120 4.220 4.340 0.000 0.000 0.234 100 R C 1.707 177.880 176.300 -0.212 0.000 1.134 100 R CA 1.241 57.213 56.100 -0.212 0.000 0.952 100 R CB 0.014 30.202 30.300 -0.187 0.000 0.850 100 R HN 0.037 nan 8.270 nan 0.000 0.433 101 N N 0.618 119.183 118.700 -0.225 0.000 2.120 101 N HA -0.143 4.597 4.740 0.000 0.000 0.188 101 N C 1.550 176.912 175.510 -0.247 0.000 1.024 101 N CA 1.607 54.537 53.050 -0.200 0.000 0.852 101 N CB -0.397 37.980 38.487 -0.183 0.000 1.003 101 N HN 0.356 nan 8.380 nan 0.000 0.424 102 A N 0.729 123.334 122.820 -0.358 0.000 1.898 102 A HA 0.079 4.399 4.320 0.000 0.000 0.216 102 A C 2.333 179.426 177.584 -0.818 0.000 1.181 102 A CA 1.781 53.459 52.037 -0.598 0.000 0.620 102 A CB -0.825 17.649 19.000 -0.876 0.000 0.819 102 A HN 0.302 nan 8.150 nan 0.000 0.442 103 A N 0.078 122.580 122.820 -0.529 0.000 1.902 103 A HA -0.096 4.224 4.320 0.000 0.000 0.217 103 A C 2.112 179.541 177.584 -0.258 0.000 1.181 103 A CA 1.563 53.336 52.037 -0.439 0.000 0.623 103 A CB -0.615 18.252 19.000 -0.221 0.000 0.818 103 A HN 0.506 nan 8.150 nan 0.000 0.443 104 I N -1.086 119.371 120.570 -0.188 0.000 2.179 104 I HA -0.292 3.878 4.170 0.000 0.000 0.242 104 I C 2.691 178.771 176.117 -0.060 0.000 1.088 104 I CA 1.199 62.440 61.300 -0.098 0.000 1.357 104 I CB -0.554 37.395 38.000 -0.086 0.000 1.051 104 I HN 0.531 nan 8.210 nan 0.000 0.409 105 c N 0.986 119.535 118.600 -0.084 0.000 2.413 105 c HA -0.231 4.340 4.570 0.000 0.000 0.276 105 c C 2.856 177.028 174.090 0.137 0.000 1.236 105 c CA 0.768 57.102 56.329 0.009 0.000 1.735 105 c CB -1.069 41.441 42.510 -0.000 0.000 2.031 105 c HN 0.425 nan 8.230 nan 0.000 0.474 106 F N 2.120 121.979 119.950 -0.150 0.000 2.091 106 F HA -0.118 4.409 4.527 0.000 0.000 0.299 106 F C 2.910 178.658 175.800 -0.087 0.000 1.103 106 F CA 1.909 59.783 58.000 -0.210 0.000 1.228 106 F CB -1.617 37.062 39.000 -0.536 0.000 0.984 106 F HN 0.408 nan 8.300 nan 0.000 0.477 107 S N -0.848 114.923 115.700 0.120 0.000 2.547 107 S HA -0.087 4.383 4.470 0.000 0.000 0.235 107 S C 1.494 176.136 174.600 0.070 0.000 0.980 107 S CA 0.650 58.899 58.200 0.083 0.000 0.941 107 S CB -0.241 62.984 63.200 0.041 0.000 0.763 107 S HN 0.205 nan 8.310 nan 0.000 0.532 108 K N 1.205 121.646 120.400 0.069 0.000 2.358 108 K HA 0.320 4.640 4.320 0.000 0.000 0.200 108 K C 0.449 177.088 176.600 0.064 0.000 1.030 108 K CA 0.214 56.533 56.287 0.054 0.000 1.097 108 K CB 1.045 33.565 32.500 0.034 0.000 0.862 108 K HN 0.545 nan 8.250 nan 0.000 0.534 109 V N -0.546 119.419 119.914 0.085 0.000 2.960 109 V HA 0.625 4.745 4.120 0.000 0.000 0.315 109 V C -2.794 173.363 176.094 0.105 0.000 1.087 109 V CA -2.616 59.735 62.300 0.084 0.000 0.982 109 V CB 1.487 33.358 31.823 0.080 0.000 1.039 109 V HN -0.157 nan 8.190 nan 0.000 0.437 110 P HA 0.313 nan 4.420 nan 0.000 0.272 110 P C -1.612 175.793 177.300 0.174 0.000 1.223 110 P CA 0.091 63.268 63.100 0.128 0.000 0.784 110 P CB 0.153 31.914 31.700 0.103 0.000 0.923 111 Y N 2.017 122.352 120.300 0.058 0.000 2.341 111 Y HA 0.374 4.924 4.550 0.000 0.000 0.337 111 Y C -0.288 175.693 175.900 0.135 0.000 1.014 111 Y CA -0.515 57.622 58.100 0.062 0.000 1.111 111 Y CB 1.015 39.460 38.460 -0.025 0.000 1.194 111 Y HN 0.259 nan 8.280 nan 0.000 0.462 112 N N 6.519 125.209 118.700 -0.018 0.000 2.564 112 N HA 0.154 4.894 4.740 0.000 0.000 0.248 112 N C 0.404 175.809 175.510 -0.176 0.000 0.986 112 N CA -0.349 52.679 53.050 -0.036 0.000 0.921 112 N CB 1.670 40.131 38.487 -0.044 0.000 1.136 112 N HN 0.741 nan 8.380 nan 0.000 0.509 113 K N 1.027 121.415 120.400 -0.020 0.000 2.218 113 K HA -0.178 4.142 4.320 0.000 0.000 0.205 113 K C 1.546 178.071 176.600 -0.124 0.000 1.046 113 K CA 1.257 57.561 56.287 0.028 0.000 0.933 113 K CB 0.318 32.877 32.500 0.098 0.000 0.728 113 K HN 0.536 nan 8.250 nan 0.000 0.454 114 E N -0.580 119.484 120.200 -0.228 0.000 2.347 114 E HA -0.189 4.161 4.350 0.000 0.000 0.196 114 E C 0.836 177.215 176.600 -0.369 0.000 1.008 114 E CA 1.333 57.562 56.400 -0.285 0.000 0.852 114 E CB -0.310 29.207 29.700 -0.305 0.000 0.783 114 E HN 0.605 nan 8.360 nan 0.000 0.505 115 H N -0.038 118.786 119.070 -0.410 0.000 2.539 115 H HA 0.160 4.716 4.556 -0.000 0.000 0.269 115 H C 0.316 175.198 175.328 -0.742 0.000 0.980 115 H CA -0.354 55.315 56.048 -0.632 0.000 1.152 115 H CB 0.485 29.706 29.762 -0.901 0.000 1.407 115 H HN -0.185 nan 8.280 nan 0.000 0.564 116 K N 1.650 121.807 120.400 -0.404 0.000 2.401 116 K HA -0.046 4.274 4.320 0.000 0.000 0.278 116 K C 0.424 176.963 176.600 -0.103 0.000 1.018 116 K CA 0.171 56.356 56.287 -0.170 0.000 0.981 116 K CB 0.156 32.659 32.500 0.005 0.000 0.933 116 K HN 0.458 nan 8.250 nan 0.000 0.477 117 N N 1.306 119.979 118.700 -0.046 0.000 2.708 117 N HA -0.262 4.478 4.740 0.000 0.000 0.249 117 N C 0.035 175.512 175.510 -0.055 0.000 1.097 117 N CA 0.269 53.301 53.050 -0.029 0.000 0.710 117 N CB -0.738 37.740 38.487 -0.015 0.000 1.032 117 N HN 0.468 nan 8.380 nan 0.000 0.551 118 L N 1.925 123.093 121.223 -0.092 0.000 2.678 118 L HA -0.081 4.259 4.340 0.000 0.000 0.285 118 L C 0.735 177.571 176.870 -0.058 0.000 1.233 118 L CA 0.907 55.696 54.840 -0.086 0.000 0.920 118 L CB 0.032 42.017 42.059 -0.125 0.000 1.176 118 L HN 0.184 nan 8.230 nan 0.000 0.495 119 D N 5.184 125.558 120.400 -0.044 0.000 2.376 119 D HA -0.079 4.561 4.640 0.000 0.000 0.278 119 D C 1.048 177.324 176.300 -0.040 0.000 1.384 119 D CA 0.392 54.371 54.000 -0.035 0.000 1.033 119 D CB 0.436 41.219 40.800 -0.028 0.000 1.102 119 D HN 0.451 nan 8.370 nan 0.000 0.530 120 K N 2.834 123.207 120.400 -0.044 0.000 2.675 120 K HA -0.131 4.189 4.320 0.000 0.000 0.194 120 K C 0.843 177.417 176.600 -0.044 0.000 1.029 120 K CA 0.513 56.768 56.287 -0.052 0.000 0.980 120 K CB 0.107 32.575 32.500 -0.053 0.000 0.803 120 K HN 0.428 nan 8.250 nan 0.000 0.493 121 K N 0.571 120.950 120.400 -0.034 0.000 2.437 121 K HA 0.055 4.375 4.320 0.000 0.000 0.205 121 K C 0.795 177.380 176.600 -0.025 0.000 1.026 121 K CA -0.036 56.234 56.287 -0.027 0.000 1.153 121 K CB 0.166 32.653 32.500 -0.021 0.000 0.863 121 K HN 0.158 nan 8.250 nan 0.000 0.502 122 N N -0.126 118.555 118.700 -0.032 0.000 2.159 122 N HA 0.059 4.799 4.740 0.000 0.000 0.217 122 N C -0.270 175.219 175.510 -0.035 0.000 1.223 122 N CA -0.295 52.738 53.050 -0.028 0.000 0.896 122 N CB 0.640 39.112 38.487 -0.025 0.000 1.064 122 N HN 0.052 nan 8.380 nan 0.000 0.518 123 c N 0.000 118.573 118.600 -0.046 0.000 2.653 123 c HA 0.000 4.570 4.570 0.000 0.000 0.325 123 c CA 0.000 56.295 56.329 -0.056 0.000 1.963 123 c CB 0.000 42.450 42.510 -0.099 0.000 2.134 123 c HN 0.000 nan 8.230 nan 0.000 0.568