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 1o2e_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALWQFNGMIK cKIPSSEPLL DFNNYGcYcG LGGSGTPVDD LDRccQTHDN DATA SEQUENCE cYMQAMKLDS cKVLVDNPYT NNYSYScSNN EITcSSENNA cEAFIcNcDR DATA SEQUENCE NAAIcFSKVP YNKEHKNLDM 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 0.000 177.544 177.584 -0.066 0.000 1.274 1 A CA 0.000 51.973 52.037 -0.107 0.000 0.836 1 A CB 0.000 18.979 19.000 -0.036 0.000 0.831 2 L N -0.565 120.577 121.223 -0.136 0.000 2.043 2 L HA -0.108 4.232 4.340 0.000 0.000 0.212 2 L C 2.023 178.781 176.870 -0.185 0.000 1.075 2 L CA 2.889 57.631 54.840 -0.164 0.000 0.752 2 L CB -0.752 41.028 42.059 -0.465 0.000 0.891 2 L HN 0.794 nan 8.230 nan 0.000 0.432 3 W N -0.917 120.459 121.300 0.126 0.000 2.388 3 W HA -0.169 4.491 4.660 0.000 0.000 0.294 3 W C 2.573 179.145 176.519 0.088 0.000 1.212 3 W CA 0.611 58.012 57.345 0.094 0.000 1.271 3 W CB -0.485 29.010 29.460 0.059 0.000 1.126 3 W HN 0.137 nan 8.180 nan 0.000 0.535 4 Q N -0.354 119.552 119.800 0.177 0.000 2.079 4 Q HA -0.176 4.164 4.340 0.000 0.000 0.200 4 Q C 2.087 178.134 176.000 0.077 0.000 0.974 4 Q CA 1.546 57.382 55.803 0.056 0.000 0.840 4 Q CB -0.821 27.651 28.738 -0.442 0.000 0.898 4 Q HN 0.258 nan 8.270 nan 0.000 0.430 5 F N 1.213 121.144 119.950 -0.031 0.000 2.171 5 F HA -0.194 4.333 4.527 -0.000 0.000 0.300 5 F C 1.840 177.638 175.800 -0.003 0.000 1.090 5 F CA 1.578 59.566 58.000 -0.020 0.000 1.293 5 F CB -0.633 38.396 39.000 0.048 0.000 1.013 5 F HN 0.142 nan 8.300 nan 0.000 0.486 6 N N 0.055 118.793 118.700 0.063 0.000 2.043 6 N HA -0.121 4.619 4.740 0.000 0.000 0.193 6 N C 2.152 177.674 175.510 0.021 0.000 1.037 6 N CA 2.041 55.091 53.050 -0.001 0.000 0.851 6 N CB -0.943 37.634 38.487 0.150 0.000 1.027 6 N HN 0.295 nan 8.380 nan 0.000 0.422 7 G N -0.086 108.790 108.800 0.127 0.000 2.422 7 G HA2 -0.208 3.752 3.960 0.000 0.000 0.218 7 G HA3 -0.208 3.752 3.960 0.000 0.000 0.218 7 G C 1.533 176.525 174.900 0.153 0.000 1.140 7 G CA 0.541 45.750 45.100 0.183 0.000 0.775 7 G HN 0.335 nan 8.290 nan 0.000 0.545 8 M N -0.082 119.536 119.600 0.031 0.000 2.117 8 M HA 0.070 4.550 4.480 0.000 0.000 0.262 8 M C 2.380 178.635 176.300 -0.076 0.000 1.065 8 M CA 1.287 56.557 55.300 -0.051 0.000 1.114 8 M CB -0.133 32.370 32.600 -0.161 0.000 1.361 8 M HN 0.231 nan 8.290 nan 0.000 0.408 9 I N -0.390 120.064 120.570 -0.194 0.000 2.439 9 I HA -0.259 3.911 4.170 0.000 0.000 0.251 9 I C 1.881 177.948 176.117 -0.083 0.000 1.139 9 I CA 1.042 62.206 61.300 -0.227 0.000 1.438 9 I CB -0.313 37.448 38.000 -0.398 0.000 1.085 9 I HN 0.221 nan 8.210 nan 0.000 0.427 10 K N -0.131 120.255 120.400 -0.024 0.000 2.365 10 K HA -0.103 4.217 4.320 0.000 0.000 0.199 10 K C 2.187 178.808 176.600 0.036 0.000 1.045 10 K CA 0.767 57.069 56.287 0.024 0.000 0.962 10 K CB -0.253 32.276 32.500 0.048 0.000 0.759 10 K HN 0.389 nan 8.250 nan 0.000 0.469 11 c N 1.725 120.353 118.600 0.047 0.000 2.440 11 c HA -0.034 4.537 4.570 0.000 0.000 0.278 11 c C 2.191 176.301 174.090 0.034 0.000 1.295 11 c CA 0.871 57.238 56.329 0.063 0.000 1.738 11 c CB -0.303 42.274 42.510 0.111 0.000 1.987 11 c HN 0.328 nan 8.230 nan 0.000 0.492 12 K N 0.368 120.775 120.400 0.011 0.000 2.166 12 K HA 0.226 4.546 4.320 0.000 0.000 0.201 12 K C 0.525 177.132 176.600 0.013 0.000 1.052 12 K CA 0.926 57.215 56.287 0.003 0.000 0.969 12 K CB 0.099 32.586 32.500 -0.022 0.000 0.761 12 K HN 0.498 nan 8.250 nan 0.000 0.459 13 I N 2.483 123.062 120.570 0.016 0.000 2.555 13 I HA 0.152 4.322 4.170 0.000 0.000 0.275 13 I C -2.147 173.991 176.117 0.034 0.000 1.082 13 I CA -1.875 59.446 61.300 0.036 0.000 1.167 13 I CB 1.518 39.562 38.000 0.073 0.000 1.312 13 I HN -0.217 nan 8.210 nan 0.000 0.493 14 P HA -0.172 nan 4.420 nan 0.000 0.218 14 P C 1.409 178.720 177.300 0.019 0.000 1.146 14 P CA 1.221 64.336 63.100 0.024 0.000 0.813 14 P CB 0.185 31.897 31.700 0.019 0.000 0.778 15 S N -2.413 113.295 115.700 0.012 0.000 2.605 15 S HA 0.155 4.625 4.470 0.000 0.000 0.217 15 S C 0.748 175.343 174.600 -0.009 0.000 0.958 15 S CA -0.200 57.999 58.200 -0.002 0.000 0.919 15 S CB -0.802 62.390 63.200 -0.014 0.000 0.780 15 S HN 0.166 nan 8.310 nan 0.000 0.507 16 S N 0.542 116.249 115.700 0.012 0.000 2.638 16 S HA 0.599 5.069 4.470 0.000 0.000 0.302 16 S C -0.974 173.649 174.600 0.039 0.000 1.096 16 S CA -0.754 57.451 58.200 0.008 0.000 0.953 16 S CB 1.468 64.684 63.200 0.027 0.000 1.107 16 S HN 0.099 nan 8.310 nan 0.000 0.503 17 E N 1.745 121.962 120.200 0.028 0.000 2.103 17 E HA 0.301 4.651 4.350 0.000 0.000 0.254 17 E C -2.027 174.626 176.600 0.088 0.000 0.940 17 E CA -2.281 54.151 56.400 0.053 0.000 0.771 17 E CB 1.204 30.926 29.700 0.037 0.000 1.153 17 E HN 0.416 nan 8.360 nan 0.000 0.428 18 P HA -0.197 nan 4.420 nan 0.000 0.216 18 P C 1.422 178.834 177.300 0.186 0.000 1.154 18 P CA 0.692 63.936 63.100 0.241 0.000 0.865 18 P CB 0.329 32.055 31.700 0.045 0.000 0.789 19 L N -1.956 119.340 121.223 0.122 0.000 2.261 19 L HA -0.130 4.210 4.340 0.000 0.000 0.216 19 L C 2.122 179.052 176.870 0.100 0.000 1.114 19 L CA 1.753 56.663 54.840 0.116 0.000 0.777 19 L CB -1.448 40.685 42.059 0.122 0.000 0.910 19 L HN 0.103 nan 8.230 nan 0.000 0.440 20 L N -1.758 119.510 121.223 0.077 0.000 2.347 20 L HA 0.014 4.354 4.340 0.000 0.000 0.196 20 L C 2.019 178.891 176.870 0.002 0.000 1.072 20 L CA 0.224 55.089 54.840 0.041 0.000 0.817 20 L CB -0.378 41.694 42.059 0.022 0.000 1.029 20 L HN 0.075 nan 8.230 nan 0.000 0.478 21 D N 0.306 120.657 120.400 -0.082 0.000 2.178 21 D HA -0.121 4.519 4.640 0.000 0.000 0.202 21 D C 1.710 177.759 176.300 -0.418 0.000 0.974 21 D CA 1.617 55.431 54.000 -0.310 0.000 0.841 21 D CB 0.101 40.527 40.800 -0.623 0.000 0.953 21 D HN 0.267 nan 8.370 nan 0.000 0.478 22 F N -0.194 119.749 119.950 -0.011 0.000 2.704 22 F HA 0.165 4.692 4.527 0.000 0.000 0.304 22 F C 0.826 176.635 175.800 0.014 0.000 1.094 22 F CA -0.700 57.244 58.000 -0.093 0.000 1.275 22 F CB 0.007 38.816 39.000 -0.318 0.000 1.073 22 F HN -0.268 nan 8.300 nan 0.000 0.586 23 N N 0.768 119.578 118.700 0.182 0.000 2.518 23 N HA 0.123 4.863 4.740 0.000 0.000 0.283 23 N C -0.359 175.242 175.510 0.152 0.000 1.119 23 N CA 0.077 53.227 53.050 0.167 0.000 0.983 23 N CB 0.201 38.764 38.487 0.126 0.000 1.139 23 N HN 0.063 nan 8.380 nan 0.000 0.465 24 N N 0.857 119.644 118.700 0.145 0.000 2.681 24 N HA -0.263 4.477 4.740 0.000 0.000 0.259 24 N C -2.033 173.564 175.510 0.146 0.000 1.066 24 N CA 0.692 53.810 53.050 0.113 0.000 0.717 24 N CB -1.281 37.247 38.487 0.069 0.000 0.885 24 N HN 0.513 nan 8.380 nan 0.000 0.547 25 Y N 0.352 120.671 120.300 0.032 0.000 2.346 25 Y HA 0.575 5.125 4.550 0.000 0.000 0.332 25 Y C 0.816 176.719 175.900 0.006 0.000 0.985 25 Y CA 0.587 58.687 58.100 0.000 0.000 1.112 25 Y CB 0.847 39.289 38.460 -0.031 0.000 1.170 25 Y HN 0.468 nan 8.280 nan 0.000 0.447 26 G N 2.827 111.512 108.800 -0.191 0.000 2.601 26 G HA2 -0.299 3.661 3.960 0.000 0.000 0.252 26 G HA3 -0.299 3.661 3.960 0.000 0.000 0.252 26 G C 0.586 175.489 174.900 0.004 0.000 1.294 26 G CA -0.162 44.870 45.100 -0.113 0.000 0.912 26 G HN 0.904 nan 8.290 nan 0.000 0.574 27 c N -0.790 117.840 118.600 0.051 0.000 2.594 27 c HA 0.402 4.972 4.570 0.000 0.000 0.265 27 c C 1.855 175.844 174.090 -0.167 0.000 1.351 27 c CA 1.345 57.645 56.329 -0.049 0.000 1.744 27 c CB -1.313 41.155 42.510 -0.070 0.000 1.890 27 c HN 0.496 nan 8.230 nan 0.000 0.551 28 Y N -1.719 118.629 120.300 0.079 0.000 2.512 28 Y HA 0.230 4.780 4.550 -0.000 0.000 0.268 28 Y C 1.554 177.545 175.900 0.150 0.000 1.102 28 Y CA -0.409 57.754 58.100 0.106 0.000 1.261 28 Y CB -0.402 38.118 38.460 0.101 0.000 1.250 28 Y HN 0.038 nan 8.280 nan 0.000 0.506 29 c N 2.805 121.599 118.600 0.325 0.000 2.667 29 c HA 0.592 5.162 4.570 0.000 0.000 0.385 29 c C 1.084 175.317 174.090 0.238 0.000 1.299 29 c CA 0.428 56.933 56.329 0.293 0.000 1.554 29 c CB -1.822 40.847 42.510 0.266 0.000 2.275 29 c HN 0.687 nan 8.230 nan 0.000 0.588 30 G N 3.187 112.130 108.800 0.237 0.000 2.351 30 G HA2 0.166 4.126 3.960 0.000 0.000 0.353 30 G HA3 0.166 4.126 3.960 0.000 0.000 0.353 30 G C -1.142 173.843 174.900 0.141 0.000 1.358 30 G CA -1.074 44.127 45.100 0.168 0.000 0.995 30 G HN 0.403 nan 8.290 nan 0.000 0.611 31 L N 1.836 123.095 121.223 0.060 0.000 2.628 31 L HA 0.427 4.767 4.340 0.000 0.000 0.274 31 L C 1.511 178.412 176.870 0.052 0.000 1.209 31 L CA 2.907 57.759 54.840 0.020 0.000 0.930 31 L CB -0.404 41.615 42.059 -0.066 0.000 1.183 31 L HN 2.568 nan 8.230 nan 0.000 0.492 32 G N 3.371 112.230 108.800 0.099 0.000 2.587 32 G HA2 0.303 4.263 3.960 0.000 0.000 0.212 32 G HA3 0.303 4.263 3.960 0.000 0.000 0.212 32 G C -0.173 174.742 174.900 0.024 0.000 1.327 32 G CA -0.231 44.904 45.100 0.058 0.000 0.898 32 G HN 1.715 nan 8.290 nan 0.000 0.551 33 G N -2.224 106.512 108.800 -0.106 0.000 2.322 33 G HA2 0.708 4.668 3.960 0.000 0.000 0.289 33 G HA3 0.708 4.668 3.960 0.000 0.000 0.289 33 G C -0.480 174.098 174.900 -0.536 0.000 1.687 33 G CA 1.096 45.945 45.100 -0.418 0.000 0.944 33 G HN 2.912 nan 8.290 nan 0.000 0.718 34 S N -0.191 114.987 115.700 -0.871 0.000 2.615 34 S HA 1.017 5.487 4.470 0.000 0.000 0.268 34 S C 0.535 174.941 174.600 -0.325 0.000 1.146 34 S CA 0.498 58.448 58.200 -0.417 0.000 0.818 34 S CB 1.206 64.298 63.200 -0.179 0.000 1.111 34 S HN 3.111 nan 8.310 nan 0.000 0.465 35 G N 0.510 109.296 108.800 -0.024 0.000 2.693 35 G HA2 0.037 3.997 3.960 0.000 0.000 0.226 35 G HA3 0.037 3.997 3.960 0.000 0.000 0.226 35 G C -0.346 174.689 174.900 0.225 0.000 1.354 35 G CA -0.289 44.848 45.100 0.063 0.000 0.873 35 G HN 1.613 nan 8.290 nan 0.000 0.562 36 T N 3.407 118.055 114.554 0.156 0.000 2.771 36 T HA 0.558 4.908 4.350 0.000 0.000 0.291 36 T C -2.036 172.768 174.700 0.172 0.000 0.954 36 T CA -0.339 61.850 62.100 0.149 0.000 1.045 36 T CB 1.416 70.326 68.868 0.069 0.000 0.917 36 T HN 0.539 nan 8.240 nan 0.000 0.484 37 P HA -0.006 nan 4.420 nan 0.000 0.264 37 P C 1.190 178.505 177.300 0.024 0.000 1.183 37 P CA -0.213 62.952 63.100 0.109 0.000 0.763 37 P CB 0.439 32.115 31.700 -0.040 0.000 0.807 38 V N -0.010 119.878 119.914 -0.044 0.000 2.591 38 V HA -0.002 4.118 4.120 0.000 0.000 0.249 38 V C 0.472 176.480 176.094 -0.144 0.000 1.053 38 V CA 1.676 63.871 62.300 -0.174 0.000 1.068 38 V CB -1.057 30.472 31.823 -0.490 0.000 0.689 38 V HN 0.605 nan 8.190 nan 0.000 0.462 39 D N -2.724 117.626 120.400 -0.084 0.000 2.677 39 D HA 0.241 4.881 4.640 0.000 0.000 0.298 39 D C 0.192 176.516 176.300 0.040 0.000 1.250 39 D CA -0.242 53.763 54.000 0.007 0.000 0.888 39 D CB 0.242 41.082 40.800 0.066 0.000 1.397 39 D HN -0.116 nan 8.370 nan 0.000 0.461 40 D N -0.448 119.983 120.400 0.052 0.000 2.123 40 D HA -0.124 4.516 4.640 0.000 0.000 0.196 40 D C 1.877 178.215 176.300 0.064 0.000 0.992 40 D CA 0.905 54.934 54.000 0.049 0.000 0.833 40 D CB -0.013 40.818 40.800 0.051 0.000 0.954 40 D HN 0.252 nan 8.370 nan 0.000 0.455 41 L N 1.449 122.714 121.223 0.069 0.000 2.046 41 L HA -0.159 4.182 4.340 0.000 0.000 0.208 41 L C 1.639 178.540 176.870 0.053 0.000 1.077 41 L CA 1.842 56.693 54.840 0.018 0.000 0.747 41 L CB -0.698 41.264 42.059 -0.162 0.000 0.896 41 L HN -0.185 nan 8.230 nan 0.000 0.432 42 D N -0.802 119.674 120.400 0.126 0.000 2.219 42 D HA -0.199 4.441 4.640 0.000 0.000 0.205 42 D C 2.374 178.717 176.300 0.071 0.000 0.970 42 D CA 0.818 54.920 54.000 0.171 0.000 0.851 42 D CB 0.043 40.946 40.800 0.172 0.000 0.943 42 D HN 0.334 nan 8.370 nan 0.000 0.488 43 R N -0.712 119.801 120.500 0.022 0.000 2.115 43 R HA -0.024 4.316 4.340 0.000 0.000 0.226 43 R C 2.212 178.503 176.300 -0.014 0.000 1.100 43 R CA 1.027 57.096 56.100 -0.051 0.000 0.980 43 R CB -0.386 29.894 30.300 -0.034 0.000 0.875 43 R HN 0.188 nan 8.270 nan 0.000 0.445 44 c N -0.268 118.379 118.600 0.078 0.000 2.413 44 c HA -0.152 4.418 4.570 0.000 0.000 0.276 44 c C 2.819 177.007 174.090 0.165 0.000 1.236 44 c CA 0.626 57.035 56.329 0.134 0.000 1.735 44 c CB -0.923 41.776 42.510 0.313 0.000 2.031 44 c HN 0.684 nan 8.230 nan 0.000 0.474 45 c N -0.257 118.492 118.600 0.248 0.000 2.440 45 c HA -0.144 4.426 4.570 0.000 0.000 0.278 45 c C 2.745 176.915 174.090 0.133 0.000 1.295 45 c CA 1.218 57.713 56.329 0.277 0.000 1.738 45 c CB -1.590 41.119 42.510 0.332 0.000 1.987 45 c HN 0.708 nan 8.230 nan 0.000 0.492 46 Q N 0.763 120.512 119.800 -0.085 0.000 2.030 46 Q HA -0.217 4.123 4.340 0.000 0.000 0.204 46 Q C 2.044 177.956 176.000 -0.146 0.000 0.986 46 Q CA 2.426 58.008 55.803 -0.367 0.000 0.843 46 Q CB -0.273 28.002 28.738 -0.772 0.000 0.904 46 Q HN 0.616 nan 8.270 nan 0.000 0.420 47 T N 0.288 114.782 114.554 -0.100 0.000 2.720 47 T HA -0.214 4.136 4.350 0.000 0.000 0.268 47 T C 1.565 176.230 174.700 -0.058 0.000 1.037 47 T CA 1.446 63.506 62.100 -0.068 0.000 1.144 47 T CB -0.485 68.349 68.868 -0.057 0.000 0.864 47 T HN 0.468 nan 8.240 nan 0.000 0.444 48 H N 0.855 119.825 119.070 -0.166 0.000 2.387 48 H HA -0.105 4.451 4.556 0.000 0.000 0.299 48 H C 1.675 176.800 175.328 -0.339 0.000 1.090 48 H CA 1.466 57.331 56.048 -0.304 0.000 1.332 48 H CB 0.060 29.618 29.762 -0.340 0.000 1.386 48 H HN 0.250 nan 8.280 nan 0.000 0.516 49 D N 0.268 120.574 120.400 -0.156 0.000 2.117 49 D HA -0.132 4.508 4.640 0.000 0.000 0.197 49 D C 1.957 178.226 176.300 -0.051 0.000 0.987 49 D CA 0.661 54.602 54.000 -0.098 0.000 0.829 49 D CB -0.335 40.547 40.800 0.137 0.000 0.961 49 D HN 0.399 nan 8.370 nan 0.000 0.460 50 N N 0.146 118.826 118.700 -0.033 0.000 2.166 50 N HA -0.130 4.610 4.740 0.000 0.000 0.186 50 N C 1.943 177.462 175.510 0.015 0.000 1.019 50 N CA 0.423 53.474 53.050 0.001 0.000 0.856 50 N CB -0.741 37.741 38.487 -0.007 0.000 0.993 50 N HN 0.221 nan 8.380 nan 0.000 0.426 51 c N 0.650 119.231 118.600 -0.031 0.000 2.413 51 c HA -0.135 4.435 4.570 0.000 0.000 0.276 51 c C 2.493 176.701 174.090 0.197 0.000 1.248 51 c CA 0.404 56.764 56.329 0.052 0.000 1.742 51 c CB -1.328 41.117 42.510 -0.107 0.000 2.017 51 c HN 0.354 nan 8.230 nan 0.000 0.481 52 Y N 0.153 120.347 120.300 -0.176 0.000 2.200 52 Y HA -0.087 4.463 4.550 0.000 0.000 0.290 52 Y C 2.580 178.410 175.900 -0.117 0.000 1.137 52 Y CA 1.369 59.348 58.100 -0.201 0.000 1.163 52 Y CB -1.069 37.186 38.460 -0.341 0.000 0.988 52 Y HN 0.319 nan 8.280 nan 0.000 0.518 53 M N -0.636 119.019 119.600 0.090 0.000 2.202 53 M HA -0.279 4.201 4.480 0.000 0.000 0.262 53 M C 2.213 178.506 176.300 -0.013 0.000 1.063 53 M CA 1.832 57.151 55.300 0.031 0.000 1.097 53 M CB -0.112 32.512 32.600 0.040 0.000 1.382 53 M HN 0.176 nan 8.290 nan 0.000 0.413 54 Q N 0.083 119.887 119.800 0.007 0.000 2.049 54 Q HA -0.042 4.298 4.340 0.000 0.000 0.198 54 Q C 1.877 177.722 176.000 -0.259 0.000 0.971 54 Q CA 2.177 57.943 55.803 -0.062 0.000 0.833 54 Q CB -0.348 28.427 28.738 0.062 0.000 0.896 54 Q HN 0.482 nan 8.270 nan 0.000 0.434 55 A N 0.251 122.918 122.820 -0.255 0.000 1.908 55 A HA -0.211 4.109 4.320 0.000 0.000 0.218 55 A C 2.108 179.508 177.584 -0.308 0.000 1.181 55 A CA 1.861 53.616 52.037 -0.470 0.000 0.627 55 A CB -0.656 18.294 19.000 -0.084 0.000 0.818 55 A HN 0.530 nan 8.150 nan 0.000 0.445 56 M N -0.820 118.665 119.600 -0.192 0.000 2.358 56 M HA -0.120 4.360 4.480 0.000 0.000 0.264 56 M C 1.408 177.626 176.300 -0.138 0.000 1.064 56 M CA 1.262 56.473 55.300 -0.148 0.000 1.093 56 M CB -0.154 32.385 32.600 -0.102 0.000 1.401 56 M HN 0.287 nan 8.290 nan 0.000 0.440 57 K N 0.279 120.582 120.400 -0.161 0.000 2.444 57 K HA 0.205 4.525 4.320 0.000 0.000 0.193 57 K C -0.102 176.401 176.600 -0.162 0.000 1.024 57 K CA 0.075 56.280 56.287 -0.137 0.000 1.077 57 K CB 0.103 32.532 32.500 -0.118 0.000 0.833 57 K HN 0.326 nan 8.250 nan 0.000 0.517 58 L N 1.953 123.044 121.223 -0.220 0.000 2.319 58 L HA 0.043 4.383 4.340 0.000 0.000 0.280 58 L C 0.918 177.707 176.870 -0.135 0.000 1.099 58 L CA -0.509 54.204 54.840 -0.212 0.000 0.828 58 L CB 0.755 42.630 42.059 -0.307 0.000 1.150 58 L HN 0.048 nan 8.230 nan 0.000 0.442 59 D N 0.954 121.293 120.400 -0.101 0.000 2.172 59 D HA -0.176 4.464 4.640 0.000 0.000 0.196 59 D C 1.909 178.170 176.300 -0.064 0.000 0.999 59 D CA 1.590 55.548 54.000 -0.070 0.000 0.856 59 D CB 0.153 40.921 40.800 -0.053 0.000 0.934 59 D HN 0.557 nan 8.370 nan 0.000 0.453 60 S N -0.439 115.219 115.700 -0.069 0.000 2.423 60 S HA -0.106 4.364 4.470 0.000 0.000 0.231 60 S C 2.157 176.724 174.600 -0.056 0.000 1.014 60 S CA 0.469 58.638 58.200 -0.053 0.000 0.965 60 S CB -0.081 63.092 63.200 -0.044 0.000 0.785 60 S HN 0.389 nan 8.310 nan 0.000 0.495 61 c N 1.459 120.009 118.600 -0.084 0.000 2.485 61 c HA 0.169 4.739 4.570 0.000 0.000 0.277 61 c C 2.417 176.465 174.090 -0.069 0.000 1.376 61 c CA -0.032 56.247 56.329 -0.084 0.000 1.759 61 c CB -0.722 41.712 42.510 -0.127 0.000 1.970 61 c HN 0.564 nan 8.230 nan 0.000 0.509 62 K N 0.546 120.905 120.400 -0.067 0.000 2.148 62 K HA -0.104 4.216 4.320 0.000 0.000 0.204 62 K C 2.009 178.587 176.600 -0.037 0.000 1.050 62 K CA 0.903 57.158 56.287 -0.052 0.000 0.942 62 K CB -0.384 32.085 32.500 -0.051 0.000 0.724 62 K HN 0.393 nan 8.250 nan 0.000 0.446 63 V N 2.424 122.318 119.914 -0.033 0.000 2.343 63 V HA -0.130 3.990 4.120 0.000 0.000 0.247 63 V C 0.634 176.718 176.094 -0.017 0.000 1.051 63 V CA 1.192 63.479 62.300 -0.022 0.000 1.036 63 V CB -0.204 31.608 31.823 -0.019 0.000 0.654 63 V HN 0.166 nan 8.190 nan 0.000 0.451 64 L N -1.467 119.745 121.223 -0.018 0.000 2.375 64 L HA 0.434 4.774 4.340 0.000 0.000 0.271 64 L C 1.153 178.015 176.870 -0.014 0.000 1.107 64 L CA 0.490 55.324 54.840 -0.011 0.000 0.806 64 L CB 0.582 42.637 42.059 -0.007 0.000 1.146 64 L HN -0.145 nan 8.230 nan 0.000 0.447 65 V N -0.089 119.822 119.914 -0.005 0.000 3.380 65 V HA 0.011 4.131 4.120 0.000 0.000 0.268 65 V C 0.583 176.676 176.094 -0.002 0.000 1.168 65 V CA 0.673 62.971 62.300 -0.003 0.000 1.156 65 V CB -0.667 31.158 31.823 0.004 0.000 0.785 65 V HN 0.884 nan 8.190 nan 0.000 0.487 66 D N 1.446 121.844 120.400 -0.003 0.000 2.414 66 D HA 0.051 4.691 4.640 0.000 0.000 0.242 66 D C -0.042 176.241 176.300 -0.028 0.000 1.129 66 D CA 0.349 54.348 54.000 -0.003 0.000 0.885 66 D CB 0.846 41.649 40.800 0.004 0.000 1.198 66 D HN 0.469 nan 8.370 nan 0.000 0.437 67 N N 1.954 120.642 118.700 -0.021 0.000 2.508 67 N HA 0.191 4.931 4.740 0.000 0.000 0.285 67 N C -2.030 173.394 175.510 -0.143 0.000 1.144 67 N CA -1.533 51.486 53.050 -0.052 0.000 0.978 67 N CB 1.489 39.996 38.487 0.033 0.000 1.180 67 N HN -0.067 nan 8.380 nan 0.000 0.484 68 P HA -0.112 nan 4.420 nan 0.000 0.218 68 P C 0.111 177.088 177.300 -0.537 0.000 1.146 68 P CA 1.371 64.087 63.100 -0.641 0.000 0.813 68 P CB -0.023 30.889 31.700 -1.314 0.000 0.778 69 Y N -1.411 118.768 120.300 -0.202 0.000 2.517 69 Y HA 0.011 4.561 4.550 0.000 0.000 0.281 69 Y C 2.092 177.921 175.900 -0.118 0.000 1.125 69 Y CA 1.353 59.385 58.100 -0.112 0.000 1.283 69 Y CB -1.021 37.401 38.460 -0.064 0.000 1.042 69 Y HN 0.059 nan 8.280 nan 0.000 0.547 70 T N -3.677 110.910 114.554 0.054 0.000 3.044 70 T HA 0.122 4.472 4.350 0.000 0.000 0.260 70 T C 0.325 175.050 174.700 0.041 0.000 1.019 70 T CA -0.353 61.782 62.100 0.059 0.000 0.921 70 T CB -0.257 68.657 68.868 0.076 0.000 1.053 70 T HN -0.023 nan 8.240 nan 0.000 0.533 71 N N 2.997 121.697 118.700 -0.000 0.000 2.437 71 N HA 0.164 4.904 4.740 0.000 0.000 0.243 71 N C -1.024 174.496 175.510 0.017 0.000 1.041 71 N CA -0.257 52.803 53.050 0.016 0.000 0.940 71 N CB 0.368 38.857 38.487 0.003 0.000 1.133 71 N HN 0.273 nan 8.380 nan 0.000 0.506 72 N N 2.987 121.701 118.700 0.024 0.000 2.497 72 N HA 0.061 4.801 4.740 0.000 0.000 0.268 72 N C -0.495 175.040 175.510 0.041 0.000 1.171 72 N CA 0.352 53.386 53.050 -0.027 0.000 0.948 72 N CB 0.581 39.088 38.487 0.033 0.000 1.069 72 N HN 0.528 nan 8.380 nan 0.000 0.460 73 Y N -1.672 118.698 120.300 0.116 0.000 2.665 73 Y HA 0.631 5.181 4.550 0.000 0.000 0.336 73 Y C -0.326 175.674 175.900 0.166 0.000 1.085 73 Y CA -1.433 56.733 58.100 0.109 0.000 1.096 73 Y CB 0.554 39.063 38.460 0.082 0.000 1.301 73 Y HN 0.166 nan 8.280 nan 0.000 0.493 74 S N 1.223 117.210 115.700 0.478 0.000 2.525 74 S HA 0.695 5.165 4.470 0.000 0.000 0.290 74 S C -1.545 173.343 174.600 0.481 0.000 1.152 74 S CA -0.538 57.884 58.200 0.369 0.000 1.072 74 S CB 0.582 63.893 63.200 0.185 0.000 1.027 74 S HN 0.779 nan 8.310 nan 0.000 0.500 75 Y N -0.423 120.008 120.300 0.218 0.000 2.713 75 Y HA 0.734 5.284 4.550 0.000 0.000 0.335 75 Y C -0.989 174.980 175.900 0.115 0.000 1.222 75 Y CA -1.224 56.976 58.100 0.167 0.000 1.061 75 Y CB 0.477 39.085 38.460 0.247 0.000 1.314 75 Y HN 0.617 nan 8.280 nan 0.000 0.453 76 S N 0.760 116.351 115.700 -0.181 0.000 2.588 76 S HA 0.739 5.209 4.470 0.000 0.000 0.275 76 S C -1.642 172.918 174.600 -0.066 0.000 1.130 76 S CA -0.581 57.436 58.200 -0.306 0.000 0.855 76 S CB 1.484 64.614 63.200 -0.115 0.000 1.116 76 S HN 1.471 nan 8.310 nan 0.000 0.472 77 c N 1.644 120.200 118.600 -0.073 0.000 2.408 77 c HA 0.903 5.473 4.570 0.000 0.000 0.321 77 c C -0.428 173.671 174.090 0.015 0.000 1.245 77 c CA 0.154 56.517 56.329 0.058 0.000 1.523 77 c CB 0.612 43.186 42.510 0.106 0.000 2.178 77 c HN 1.056 nan 8.230 nan 0.000 0.488 78 S N 4.354 120.071 115.700 0.028 0.000 2.592 78 S HA 0.423 4.893 4.470 0.000 0.000 0.275 78 S C -0.387 174.224 174.600 0.019 0.000 1.169 78 S CA -0.296 57.912 58.200 0.014 0.000 0.958 78 S CB 0.463 63.666 63.200 0.006 0.000 1.095 78 S HN 1.062 nan 8.310 nan 0.000 0.471 79 N N 3.020 121.728 118.700 0.015 0.000 2.721 79 N HA -0.205 4.535 4.740 0.000 0.000 0.249 79 N C -0.206 175.315 175.510 0.018 0.000 1.072 79 N CA 1.257 54.315 53.050 0.014 0.000 0.710 79 N CB -1.482 37.012 38.487 0.011 0.000 0.993 79 N HN 0.859 nan 8.380 nan 0.000 0.547 80 N N -1.564 117.152 118.700 0.025 0.000 2.741 80 N HA -0.263 4.477 4.740 0.000 0.000 0.250 80 N C -0.572 174.957 175.510 0.032 0.000 1.115 80 N CA 1.445 54.513 53.050 0.030 0.000 0.724 80 N CB -0.563 37.938 38.487 0.022 0.000 1.090 80 N HN 0.751 nan 8.380 nan 0.000 0.558 81 E N 0.545 120.766 120.200 0.036 0.000 2.171 81 E HA 0.495 4.845 4.350 0.000 0.000 0.271 81 E C -0.535 176.103 176.600 0.064 0.000 0.916 81 E CA -0.722 55.700 56.400 0.036 0.000 0.774 81 E CB 1.001 30.715 29.700 0.024 0.000 1.128 81 E HN 0.175 nan 8.360 nan 0.000 0.403 82 I N 2.998 123.611 120.570 0.071 0.000 2.385 82 I HA 0.274 4.444 4.170 0.000 0.000 0.294 82 I C -0.281 175.898 176.117 0.102 0.000 0.988 82 I CA -0.386 60.991 61.300 0.129 0.000 1.265 82 I CB 1.863 39.924 38.000 0.101 0.000 1.388 82 I HN 0.431 nan 8.210 nan 0.000 0.480 83 T N 4.530 119.175 114.554 0.152 0.000 2.949 83 T HA 0.242 4.592 4.350 0.000 0.000 0.300 83 T C -0.606 174.174 174.700 0.133 0.000 0.988 83 T CA -0.332 61.827 62.100 0.097 0.000 0.993 83 T CB 0.832 69.736 68.868 0.060 0.000 0.984 83 T HN 0.516 nan 8.240 nan 0.000 0.442 84 c N 3.007 121.647 118.600 0.068 0.000 2.576 84 c HA 0.521 5.091 4.570 0.000 0.000 0.401 84 c C 1.477 175.596 174.090 0.049 0.000 1.314 84 c CA -0.319 56.039 56.329 0.049 0.000 1.855 84 c CB -0.121 42.346 42.510 -0.071 0.000 2.537 84 c HN 0.928 nan 8.230 nan 0.000 0.578 85 S N 1.851 117.602 115.700 0.084 0.000 2.576 85 S HA 0.102 4.572 4.470 0.000 0.000 0.276 85 S C 1.319 175.943 174.600 0.039 0.000 1.339 85 S CA -0.043 58.195 58.200 0.062 0.000 1.039 85 S CB 0.653 63.901 63.200 0.081 0.000 0.902 85 S HN 0.963 nan 8.310 nan 0.000 0.516 86 S N 2.339 118.056 115.700 0.029 0.000 2.561 86 S HA 0.082 4.552 4.470 0.000 0.000 0.225 86 S C 1.122 175.738 174.600 0.027 0.000 0.977 86 S CA 0.374 58.587 58.200 0.021 0.000 0.926 86 S CB -0.200 63.008 63.200 0.014 0.000 0.769 86 S HN 0.739 nan 8.310 nan 0.000 0.533 87 E N 1.927 122.149 120.200 0.037 0.000 2.427 87 E HA 0.193 4.543 4.350 0.000 0.000 0.196 87 E C -0.076 176.554 176.600 0.051 0.000 1.028 87 E CA -0.007 56.417 56.400 0.041 0.000 0.864 87 E CB -0.208 29.519 29.700 0.044 0.000 0.813 87 E HN 0.700 nan 8.360 nan 0.000 0.514 88 N N 0.419 119.154 118.700 0.057 0.000 2.530 88 N HA 0.093 4.833 4.740 0.000 0.000 0.273 88 N C -0.380 175.157 175.510 0.045 0.000 1.173 88 N CA -0.152 52.938 53.050 0.066 0.000 0.967 88 N CB 0.595 39.121 38.487 0.064 0.000 1.109 88 N HN 0.102 nan 8.380 nan 0.000 0.453 89 N N 0.252 118.981 118.700 0.048 0.000 2.434 89 N HA 0.177 4.917 4.740 0.000 0.000 0.266 89 N C 1.104 176.635 175.510 0.035 0.000 1.223 89 N CA -0.557 52.514 53.050 0.035 0.000 0.972 89 N CB 0.721 39.226 38.487 0.031 0.000 1.207 89 N HN 0.532 nan 8.380 nan 0.000 0.525 90 A N 0.389 123.225 122.820 0.028 0.000 1.894 90 A HA -0.309 4.011 4.320 0.000 0.000 0.220 90 A C 2.375 179.990 177.584 0.051 0.000 1.237 90 A CA 2.038 54.096 52.037 0.035 0.000 0.660 90 A CB -1.450 17.558 19.000 0.014 0.000 0.835 90 A HN 0.869 nan 8.150 nan 0.000 0.461 91 c N -0.969 117.645 118.600 0.024 0.000 2.442 91 c HA -0.114 4.456 4.570 0.000 0.000 0.279 91 c C 2.638 176.765 174.090 0.060 0.000 1.237 91 c CA 1.802 58.142 56.329 0.019 0.000 1.722 91 c CB -1.467 41.033 42.510 -0.016 0.000 2.056 91 c HN 0.715 nan 8.230 nan 0.000 0.469 92 E N 0.723 120.959 120.200 0.061 0.000 2.097 92 E HA -0.149 4.201 4.350 0.000 0.000 0.196 92 E C 2.361 178.961 176.600 -0.000 0.000 1.000 92 E CA 1.849 58.302 56.400 0.088 0.000 0.804 92 E CB -0.409 29.375 29.700 0.140 0.000 0.740 92 E HN 0.738 nan 8.360 nan 0.000 0.454 93 A N 0.288 123.111 122.820 0.005 0.000 1.883 93 A HA -0.215 4.105 4.320 0.000 0.000 0.217 93 A C 2.111 179.650 177.584 -0.075 0.000 1.186 93 A CA 1.479 53.484 52.037 -0.053 0.000 0.624 93 A CB -0.915 18.082 19.000 -0.006 0.000 0.822 93 A HN 0.357 nan 8.150 nan 0.000 0.444 94 F N 0.533 120.417 119.950 -0.109 0.000 2.095 94 F HA -0.178 4.349 4.527 0.000 0.000 0.298 94 F C 2.014 177.734 175.800 -0.133 0.000 1.104 94 F CA 1.857 59.793 58.000 -0.106 0.000 1.232 94 F CB -0.200 38.750 39.000 -0.083 0.000 0.987 94 F HN 0.190 nan 8.300 nan 0.000 0.475 95 I N -1.090 119.534 120.570 0.090 0.000 2.226 95 I HA -0.346 3.824 4.170 0.000 0.000 0.245 95 I C 2.783 178.756 176.117 -0.239 0.000 1.100 95 I CA 1.201 62.497 61.300 -0.007 0.000 1.374 95 I CB -0.795 37.208 38.000 0.006 0.000 1.057 95 I HN 0.341 nan 8.210 nan 0.000 0.413 96 c N 1.192 119.464 118.600 -0.547 0.000 2.413 96 c HA -0.219 4.351 4.570 0.000 0.000 0.277 96 c C 2.669 176.472 174.090 -0.478 0.000 1.265 96 c CA 1.968 57.723 56.329 -0.956 0.000 1.752 96 c CB -1.397 40.535 42.510 -0.963 0.000 1.998 96 c HN 0.559 nan 8.230 nan 0.000 0.489 97 N N -0.655 117.821 118.700 -0.374 0.000 2.188 97 N HA -0.091 4.649 4.740 0.000 0.000 0.184 97 N C 1.727 177.055 175.510 -0.302 0.000 1.018 97 N CA 2.013 54.868 53.050 -0.326 0.000 0.858 97 N CB -0.418 37.838 38.487 -0.384 0.000 0.989 97 N HN 0.605 nan 8.380 nan 0.000 0.426 98 c N 0.441 118.857 118.600 -0.307 0.000 2.413 98 c HA -0.074 4.496 4.570 0.000 0.000 0.276 98 c C 2.013 176.036 174.090 -0.111 0.000 1.236 98 c CA 0.733 56.941 56.329 -0.203 0.000 1.735 98 c CB -0.930 41.510 42.510 -0.116 0.000 2.031 98 c HN 0.545 nan 8.230 nan 0.000 0.474 99 D N -0.099 120.222 120.400 -0.132 0.000 2.183 99 D HA -0.097 4.543 4.640 0.000 0.000 0.203 99 D C 2.235 178.465 176.300 -0.116 0.000 0.969 99 D CA 0.789 54.666 54.000 -0.205 0.000 0.842 99 D CB -0.515 40.244 40.800 -0.067 0.000 0.957 99 D HN 0.518 nan 8.370 nan 0.000 0.484 100 R N 0.791 121.200 120.500 -0.152 0.000 2.070 100 R HA -0.097 4.243 4.340 0.000 0.000 0.233 100 R C 1.693 177.900 176.300 -0.156 0.000 1.137 100 R CA 1.226 57.244 56.100 -0.136 0.000 0.945 100 R CB 0.043 30.260 30.300 -0.137 0.000 0.845 100 R HN 0.015 nan 8.270 nan 0.000 0.430 101 N N 0.531 119.127 118.700 -0.172 0.000 2.223 101 N HA -0.144 4.596 4.740 0.000 0.000 0.185 101 N C 1.446 176.819 175.510 -0.229 0.000 1.016 101 N CA 1.457 54.406 53.050 -0.170 0.000 0.863 101 N CB -0.301 38.092 38.487 -0.157 0.000 0.983 101 N HN 0.357 nan 8.380 nan 0.000 0.429 102 A N 0.717 123.345 122.820 -0.320 0.000 1.929 102 A HA 0.182 4.502 4.320 0.000 0.000 0.216 102 A C 2.346 179.390 177.584 -0.899 0.000 1.176 102 A CA 1.496 53.165 52.037 -0.613 0.000 0.628 102 A CB -0.708 17.791 19.000 -0.835 0.000 0.816 102 A HN 0.281 nan 8.150 nan 0.000 0.444 103 A N 0.326 122.823 122.820 -0.538 0.000 1.858 103 A HA -0.117 4.203 4.320 0.000 0.000 0.216 103 A C 2.106 179.523 177.584 -0.278 0.000 1.190 103 A CA 1.610 53.373 52.037 -0.455 0.000 0.617 103 A CB -0.686 18.179 19.000 -0.225 0.000 0.827 103 A HN 0.482 nan 8.150 nan 0.000 0.443 104 I N -0.925 119.530 120.570 -0.191 0.000 2.226 104 I HA -0.310 3.860 4.170 0.000 0.000 0.245 104 I C 2.708 178.783 176.117 -0.072 0.000 1.100 104 I CA 1.217 62.456 61.300 -0.102 0.000 1.374 104 I CB -0.501 37.449 38.000 -0.083 0.000 1.057 104 I HN 0.562 nan 8.210 nan 0.000 0.413 105 c N 0.949 119.482 118.600 -0.112 0.000 2.413 105 c HA -0.225 4.345 4.570 0.000 0.000 0.277 105 c C 2.841 177.001 174.090 0.116 0.000 1.228 105 c CA 0.678 56.994 56.329 -0.021 0.000 1.731 105 c CB -1.042 41.435 42.510 -0.055 0.000 2.042 105 c HN 0.433 nan 8.230 nan 0.000 0.468 106 F N 2.175 122.038 119.950 -0.146 0.000 2.087 106 F HA -0.139 4.388 4.527 0.000 0.000 0.299 106 F C 2.862 178.609 175.800 -0.089 0.000 1.100 106 F CA 1.977 59.856 58.000 -0.202 0.000 1.226 106 F CB -1.630 37.048 39.000 -0.537 0.000 0.983 106 F HN 0.425 nan 8.300 nan 0.000 0.479 107 S N -1.203 114.564 115.700 0.112 0.000 2.607 107 S HA -0.024 4.447 4.470 0.000 0.000 0.224 107 S C 1.405 176.045 174.600 0.068 0.000 0.969 107 S CA 0.363 58.608 58.200 0.076 0.000 0.927 107 S CB -0.127 63.091 63.200 0.031 0.000 0.772 107 S HN 0.173 nan 8.310 nan 0.000 0.533 108 K N 1.232 121.674 120.400 0.070 0.000 2.374 108 K HA 0.328 4.648 4.320 0.000 0.000 0.202 108 K C 0.432 177.072 176.600 0.066 0.000 1.040 108 K CA 0.206 56.526 56.287 0.055 0.000 1.085 108 K CB 1.145 33.665 32.500 0.033 0.000 0.873 108 K HN 0.526 nan 8.250 nan 0.000 0.539 109 V N -0.720 119.249 119.914 0.092 0.000 3.046 109 V HA 0.646 4.767 4.120 0.000 0.000 0.316 109 V C -2.706 173.457 176.094 0.115 0.000 1.104 109 V CA -2.487 59.868 62.300 0.093 0.000 1.006 109 V CB 1.439 33.317 31.823 0.092 0.000 1.058 109 V HN -0.159 nan 8.190 nan 0.000 0.440 110 P HA 0.294 nan 4.420 nan 0.000 0.270 110 P C -1.723 175.681 177.300 0.174 0.000 1.223 110 P CA 0.170 63.349 63.100 0.131 0.000 0.785 110 P CB 0.092 31.854 31.700 0.104 0.000 0.923 111 Y N 1.470 121.807 120.300 0.062 0.000 2.331 111 Y HA 0.377 4.927 4.550 0.000 0.000 0.334 111 Y C -0.607 175.369 175.900 0.126 0.000 0.960 111 Y CA -0.635 57.501 58.100 0.060 0.000 1.130 111 Y CB 1.107 39.550 38.460 -0.030 0.000 1.164 111 Y HN 0.251 nan 8.280 nan 0.000 0.458 112 N N 6.671 125.310 118.700 -0.102 0.000 2.626 112 N HA 0.157 4.897 4.740 0.000 0.000 0.242 112 N C 0.245 175.627 175.510 -0.214 0.000 1.005 112 N CA -0.447 52.565 53.050 -0.063 0.000 0.905 112 N CB 1.754 40.235 38.487 -0.009 0.000 1.128 112 N HN 0.688 nan 8.380 nan 0.000 0.512 113 K N 1.211 121.564 120.400 -0.079 0.000 2.173 113 K HA -0.214 4.106 4.320 0.000 0.000 0.207 113 K C 1.124 177.625 176.600 -0.166 0.000 1.046 113 K CA 1.459 57.731 56.287 -0.024 0.000 0.929 113 K CB 0.177 32.727 32.500 0.084 0.000 0.720 113 K HN 0.411 nan 8.250 nan 0.000 0.453 114 E N 0.003 120.051 120.200 -0.253 0.000 2.171 114 E HA -0.193 4.157 4.350 0.000 0.000 0.197 114 E C 1.618 177.975 176.600 -0.406 0.000 0.997 114 E CA 1.267 57.471 56.400 -0.327 0.000 0.810 114 E CB -0.209 29.244 29.700 -0.412 0.000 0.738 114 E HN 0.415 nan 8.360 nan 0.000 0.467 115 H N 0.375 119.209 119.070 -0.394 0.000 2.547 115 H HA 0.105 4.661 4.556 0.000 0.000 0.272 115 H C 0.374 175.324 175.328 -0.630 0.000 0.989 115 H CA 0.476 56.159 56.048 -0.608 0.000 1.214 115 H CB 0.125 29.288 29.762 -0.998 0.000 1.389 115 H HN -0.065 nan 8.280 nan 0.000 0.577 116 K N 1.720 121.915 120.400 -0.343 0.000 2.489 116 K HA -0.081 4.239 4.320 0.000 0.000 0.278 116 K C 0.403 176.947 176.600 -0.093 0.000 1.000 116 K CA 0.163 56.367 56.287 -0.139 0.000 1.012 116 K CB -0.033 32.462 32.500 -0.009 0.000 0.903 116 K HN 0.515 nan 8.250 nan 0.000 0.485 117 N N 0.908 119.582 118.700 -0.044 0.000 2.714 117 N HA -0.242 4.498 4.740 0.000 0.000 0.253 117 N C -0.126 175.356 175.510 -0.048 0.000 1.024 117 N CA -0.130 52.903 53.050 -0.028 0.000 0.726 117 N CB -0.636 37.841 38.487 -0.017 0.000 0.908 117 N HN 0.378 nan 8.380 nan 0.000 0.542 118 L N 1.322 122.505 121.223 -0.067 0.000 2.453 118 L HA 0.084 4.424 4.340 0.000 0.000 0.272 118 L C 0.397 177.244 176.870 -0.038 0.000 1.182 118 L CA 0.772 55.577 54.840 -0.057 0.000 0.858 118 L CB 0.427 42.442 42.059 -0.074 0.000 1.120 118 L HN 0.191 nan 8.230 nan 0.000 0.474 119 D N 6.421 126.802 120.400 -0.030 0.000 2.368 119 D HA -0.046 4.594 4.640 0.000 0.000 0.268 119 D C 1.274 177.557 176.300 -0.028 0.000 1.298 119 D CA -0.065 53.919 54.000 -0.025 0.000 0.938 119 D CB 0.915 41.702 40.800 -0.021 0.000 1.101 119 D HN 0.471 nan 8.370 nan 0.000 0.509 120 M N 2.099 121.681 119.600 -0.030 0.000 2.771 120 M HA -0.154 4.326 4.480 0.000 0.000 0.246 120 M C 1.399 177.678 176.300 -0.034 0.000 1.054 120 M CA 0.935 56.212 55.300 -0.038 0.000 1.068 120 M CB -0.619 31.958 32.600 -0.038 0.000 1.452 120 M HN 0.069 nan 8.290 nan 0.000 0.549 121 K N 0.402 120.787 120.400 -0.025 0.000 2.404 121 K HA 0.114 4.434 4.320 0.000 0.000 0.194 121 K C 0.739 177.328 176.600 -0.018 0.000 1.023 121 K CA 0.414 56.689 56.287 -0.020 0.000 1.094 121 K CB -0.057 32.434 32.500 -0.015 0.000 0.841 121 K HN 0.406 nan 8.250 nan 0.000 0.523 122 N N -0.962 117.726 118.700 -0.021 0.000 2.230 122 N HA 0.097 4.837 4.740 0.000 0.000 0.202 122 N C -0.703 174.795 175.510 -0.019 0.000 1.119 122 N CA -0.397 52.644 53.050 -0.016 0.000 0.851 122 N CB 0.513 38.992 38.487 -0.013 0.000 0.990 122 N HN 0.066 nan 8.380 nan 0.000 0.497 123 c N 0.000 118.582 118.600 -0.030 0.000 2.653 123 c HA 0.000 4.570 4.570 0.000 0.000 0.325 123 c CA 0.000 56.305 56.329 -0.041 0.000 1.963 123 c CB 0.000 42.457 42.510 -0.089 0.000 2.134 123 c HN 0.000 nan 8.230 nan 0.000 0.568