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 1mkt_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 0.000 177.602 177.584 0.030 0.000 1.274 1 A CA 0.000 52.013 52.037 -0.039 0.000 0.836 1 A CB 0.000 18.972 19.000 -0.047 0.000 0.831 2 L N -0.362 120.852 121.223 -0.015 0.000 2.127 2 L HA -0.069 4.271 4.340 0.000 0.000 0.211 2 L C 1.862 178.673 176.870 -0.099 0.000 1.089 2 L CA 2.567 57.386 54.840 -0.035 0.000 0.757 2 L CB -0.756 41.058 42.059 -0.409 0.000 0.899 2 L HN 0.804 nan 8.230 nan 0.000 0.434 3 W N -1.150 120.247 121.300 0.162 0.000 2.467 3 W HA -0.120 4.540 4.660 0.000 0.000 0.275 3 W C 2.452 179.041 176.519 0.117 0.000 1.239 3 W CA 0.245 57.658 57.345 0.112 0.000 1.266 3 W CB -0.195 29.309 29.460 0.074 0.000 1.112 3 W HN 0.161 nan 8.180 nan 0.000 0.576 4 Q N -0.557 119.386 119.800 0.238 0.000 2.096 4 Q HA -0.124 4.216 4.340 0.000 0.000 0.197 4 Q C 2.083 178.175 176.000 0.154 0.000 0.964 4 Q CA 1.153 57.066 55.803 0.184 0.000 0.838 4 Q CB -0.671 27.933 28.738 -0.223 0.000 0.906 4 Q HN 0.191 nan 8.270 nan 0.000 0.444 5 F N 1.631 121.597 119.950 0.027 0.000 2.134 5 F HA -0.175 4.352 4.527 0.000 0.000 0.299 5 F C 1.840 177.640 175.800 -0.001 0.000 1.097 5 F CA 1.608 59.607 58.000 -0.002 0.000 1.264 5 F CB -0.697 38.351 39.000 0.079 0.000 1.001 5 F HN 0.137 nan 8.300 nan 0.000 0.479 6 N N 0.039 118.786 118.700 0.080 0.000 2.120 6 N HA -0.106 4.634 4.740 0.000 0.000 0.188 6 N C 2.110 177.656 175.510 0.059 0.000 1.024 6 N CA 1.835 54.898 53.050 0.022 0.000 0.852 6 N CB -0.813 37.801 38.487 0.211 0.000 1.003 6 N HN 0.301 nan 8.380 nan 0.000 0.424 7 G N -0.062 108.831 108.800 0.155 0.000 2.403 7 G HA2 -0.148 3.812 3.960 0.000 0.000 0.216 7 G HA3 -0.148 3.812 3.960 0.000 0.000 0.216 7 G C 1.508 176.498 174.900 0.150 0.000 1.154 7 G CA 0.535 45.758 45.100 0.207 0.000 0.784 7 G HN 0.277 nan 8.290 nan 0.000 0.538 8 M N 0.086 119.687 119.600 0.003 0.000 2.086 8 M HA 0.028 4.509 4.480 0.000 0.000 0.261 8 M C 2.577 178.844 176.300 -0.056 0.000 1.067 8 M CA 1.265 56.515 55.300 -0.083 0.000 1.116 8 M CB -0.413 32.091 32.600 -0.160 0.000 1.348 8 M HN 0.199 nan 8.290 nan 0.000 0.407 9 I N 0.084 120.573 120.570 -0.136 0.000 2.226 9 I HA -0.304 3.866 4.170 0.000 0.000 0.245 9 I C 2.203 178.300 176.117 -0.034 0.000 1.100 9 I CA 1.469 62.672 61.300 -0.163 0.000 1.374 9 I CB -0.506 37.308 38.000 -0.309 0.000 1.057 9 I HN 0.273 nan 8.210 nan 0.000 0.413 10 K N -0.019 120.387 120.400 0.010 0.000 2.209 10 K HA -0.184 4.136 4.320 0.000 0.000 0.204 10 K C 2.277 178.910 176.600 0.055 0.000 1.048 10 K CA 1.227 57.544 56.287 0.049 0.000 0.940 10 K CB -0.371 32.169 32.500 0.066 0.000 0.729 10 K HN 0.435 nan 8.250 nan 0.000 0.451 11 c N 1.464 120.104 118.600 0.066 0.000 2.429 11 c HA -0.076 4.494 4.570 0.000 0.000 0.277 11 c C 2.114 176.233 174.090 0.048 0.000 1.262 11 c CA 0.998 57.373 56.329 0.077 0.000 1.733 11 c CB -0.331 42.250 42.510 0.118 0.000 2.010 11 c HN 0.316 nan 8.230 nan 0.000 0.483 12 K N 0.443 120.860 120.400 0.029 0.000 2.186 12 K HA 0.263 4.583 4.320 0.000 0.000 0.202 12 K C 0.578 177.199 176.600 0.036 0.000 1.052 12 K CA 0.932 57.233 56.287 0.023 0.000 0.965 12 K CB -0.056 32.446 32.500 0.002 0.000 0.746 12 K HN 0.538 nan 8.250 nan 0.000 0.457 13 I N 2.121 122.718 120.570 0.045 0.000 2.668 13 I HA 0.143 4.313 4.170 0.000 0.000 0.276 13 I C -2.102 174.048 176.117 0.054 0.000 1.139 13 I CA -1.727 59.610 61.300 0.062 0.000 1.133 13 I CB 1.888 39.958 38.000 0.117 0.000 1.327 13 I HN -0.207 nan 8.210 nan 0.000 0.520 14 P HA -0.132 nan 4.420 nan 0.000 0.222 14 P C 1.394 178.709 177.300 0.023 0.000 1.147 14 P CA 1.046 64.166 63.100 0.033 0.000 0.790 14 P CB 0.172 31.888 31.700 0.027 0.000 0.780 15 S N -2.209 113.500 115.700 0.015 0.000 2.562 15 S HA 0.076 4.546 4.470 0.000 0.000 0.221 15 S C 0.934 175.527 174.600 -0.012 0.000 0.975 15 S CA -0.123 58.076 58.200 -0.003 0.000 0.918 15 S CB -0.794 62.396 63.200 -0.017 0.000 0.772 15 S HN 0.186 nan 8.310 nan 0.000 0.531 16 S N 1.156 116.863 115.700 0.012 0.000 2.549 16 S HA 0.482 4.952 4.470 0.000 0.000 0.297 16 S C -0.746 173.879 174.600 0.042 0.000 1.115 16 S CA -0.763 57.443 58.200 0.009 0.000 1.059 16 S CB 1.231 64.457 63.200 0.043 0.000 1.046 16 S HN 0.136 nan 8.310 nan 0.000 0.506 17 E N 2.774 122.991 120.200 0.029 0.000 1.986 17 E HA 0.242 4.592 4.350 0.000 0.000 0.264 17 E C -1.926 174.736 176.600 0.102 0.000 1.023 17 E CA -2.236 54.200 56.400 0.060 0.000 0.834 17 E CB 0.963 30.686 29.700 0.037 0.000 1.111 17 E HN 0.474 nan 8.360 nan 0.000 0.417 18 P HA -0.197 nan 4.420 nan 0.000 0.216 18 P C 1.376 178.809 177.300 0.221 0.000 1.154 18 P CA 0.637 63.913 63.100 0.293 0.000 0.865 18 P CB 0.327 32.084 31.700 0.096 0.000 0.789 19 L N -1.781 119.529 121.223 0.146 0.000 2.275 19 L HA -0.094 4.246 4.340 0.000 0.000 0.215 19 L C 1.978 178.917 176.870 0.115 0.000 1.119 19 L CA 1.721 56.642 54.840 0.134 0.000 0.790 19 L CB -1.480 40.679 42.059 0.167 0.000 0.919 19 L HN 0.025 nan 8.230 nan 0.000 0.443 20 L N -1.273 120.006 121.223 0.092 0.000 2.200 20 L HA 0.015 4.355 4.340 0.000 0.000 0.200 20 L C 2.145 179.031 176.870 0.027 0.000 1.072 20 L CA 0.987 55.859 54.840 0.055 0.000 0.787 20 L CB -1.360 40.717 42.059 0.030 0.000 0.957 20 L HN 0.168 nan 8.230 nan 0.000 0.459 21 D N -0.155 120.225 120.400 -0.032 0.000 2.117 21 D HA -0.134 4.506 4.640 0.000 0.000 0.198 21 D C 1.988 178.141 176.300 -0.244 0.000 0.982 21 D CA 1.461 55.326 54.000 -0.225 0.000 0.828 21 D CB 0.035 40.520 40.800 -0.524 0.000 0.967 21 D HN 0.269 nan 8.370 nan 0.000 0.464 22 F N -0.183 119.785 119.950 0.031 0.000 2.721 22 F HA 0.161 4.688 4.527 0.000 0.000 0.301 22 F C 0.875 176.704 175.800 0.048 0.000 1.096 22 F CA -0.667 57.322 58.000 -0.018 0.000 1.308 22 F CB -0.033 38.850 39.000 -0.194 0.000 1.086 22 F HN -0.275 nan 8.300 nan 0.000 0.587 23 N N 1.193 120.019 118.700 0.209 0.000 2.513 23 N HA 0.028 4.768 4.740 0.000 0.000 0.268 23 N C -0.249 175.351 175.510 0.150 0.000 1.180 23 N CA 0.376 53.522 53.050 0.161 0.000 0.948 23 N CB -0.002 38.550 38.487 0.109 0.000 1.083 23 N HN 0.135 nan 8.380 nan 0.000 0.455 24 N N 0.982 119.763 118.700 0.136 0.000 2.708 24 N HA -0.275 4.465 4.740 0.000 0.000 0.255 24 N C -1.935 173.652 175.510 0.129 0.000 1.046 24 N CA 0.584 53.696 53.050 0.102 0.000 0.715 24 N CB -1.226 37.297 38.487 0.059 0.000 0.895 24 N HN 0.504 nan 8.380 nan 0.000 0.545 25 Y N 0.427 120.745 120.300 0.029 0.000 2.350 25 Y HA 0.581 5.131 4.550 0.000 0.000 0.338 25 Y C 1.019 176.923 175.900 0.007 0.000 0.961 25 Y CA 0.691 58.791 58.100 -0.001 0.000 1.100 25 Y CB 1.007 39.454 38.460 -0.022 0.000 1.179 25 Y HN 0.386 nan 8.280 nan 0.000 0.454 26 G N 2.862 111.482 108.800 -0.300 0.000 2.564 26 G HA2 -0.327 3.633 3.960 0.000 0.000 0.273 26 G HA3 -0.327 3.633 3.960 0.000 0.000 0.273 26 G C 0.615 175.483 174.900 -0.054 0.000 1.242 26 G CA 0.088 45.081 45.100 -0.178 0.000 0.951 26 G HN 0.887 nan 8.290 nan 0.000 0.564 27 c N -1.091 117.513 118.600 0.006 0.000 2.780 27 c HA 0.467 5.037 4.570 0.000 0.000 0.267 27 c C 1.939 175.875 174.090 -0.258 0.000 1.266 27 c CA 1.191 57.459 56.329 -0.102 0.000 1.709 27 c CB -1.037 41.400 42.510 -0.121 0.000 1.975 27 c HN 0.497 nan 8.230 nan 0.000 0.582 28 Y N -1.148 119.194 120.300 0.069 0.000 2.589 28 Y HA 0.224 4.774 4.550 -0.000 0.000 0.271 28 Y C 1.561 177.547 175.900 0.145 0.000 1.107 28 Y CA -0.228 57.932 58.100 0.100 0.000 1.273 28 Y CB -0.286 38.236 38.460 0.103 0.000 1.266 28 Y HN 0.057 nan 8.280 nan 0.000 0.504 29 c N 2.671 121.457 118.600 0.310 0.000 2.595 29 c HA 0.609 5.179 4.570 0.000 0.000 0.374 29 c C 1.069 175.286 174.090 0.212 0.000 1.250 29 c CA 0.351 56.851 56.329 0.285 0.000 1.595 29 c CB -1.766 40.909 42.510 0.275 0.000 2.257 29 c HN 0.702 nan 8.230 nan 0.000 0.568 30 G N 2.652 111.570 108.800 0.197 0.000 2.361 30 G HA2 0.234 4.194 3.960 0.000 0.000 0.331 30 G HA3 0.234 4.194 3.960 0.000 0.000 0.331 30 G C -1.092 173.860 174.900 0.087 0.000 1.324 30 G CA -1.148 44.020 45.100 0.114 0.000 0.984 30 G HN 0.546 nan 8.290 nan 0.000 0.586 31 L N 1.623 122.860 121.223 0.024 0.000 2.615 31 L HA 0.420 4.760 4.340 0.000 0.000 0.284 31 L C 1.694 178.584 176.870 0.035 0.000 1.237 31 L CA 3.023 57.873 54.840 0.016 0.000 0.905 31 L CB -0.099 41.952 42.059 -0.012 0.000 1.149 31 L HN 2.738 nan 8.230 nan 0.000 0.499 32 G N 2.872 111.709 108.800 0.062 0.000 2.569 32 G HA2 0.296 4.256 3.960 0.000 0.000 0.259 32 G HA3 0.296 4.256 3.960 0.000 0.000 0.259 32 G C 0.137 175.023 174.900 -0.023 0.000 1.263 32 G CA -0.318 44.799 45.100 0.028 0.000 0.928 32 G HN 2.165 nan 8.290 nan 0.000 0.572 33 G N -2.482 106.222 108.800 -0.160 0.000 2.380 33 G HA2 0.652 4.612 3.960 0.000 0.000 0.250 33 G HA3 0.652 4.612 3.960 0.000 0.000 0.250 33 G C -0.476 174.035 174.900 -0.650 0.000 1.578 33 G CA 0.862 45.643 45.100 -0.531 0.000 0.974 33 G HN 2.697 nan 8.290 nan 0.000 0.680 34 S N 0.668 115.957 115.700 -0.685 0.000 2.638 34 S HA 1.077 5.547 4.470 0.000 0.000 0.274 34 S C 0.637 175.110 174.600 -0.210 0.000 1.157 34 S CA 0.245 58.258 58.200 -0.313 0.000 0.826 34 S CB 1.730 64.850 63.200 -0.134 0.000 1.139 34 S HN 2.949 nan 8.310 nan 0.000 0.474 35 G N 0.392 109.202 108.800 0.018 0.000 2.568 35 G HA2 0.052 4.012 3.960 0.000 0.000 0.222 35 G HA3 0.052 4.012 3.960 0.000 0.000 0.222 35 G C -0.524 174.498 174.900 0.203 0.000 1.321 35 G CA -0.315 44.827 45.100 0.070 0.000 0.893 35 G HN 1.386 nan 8.290 nan 0.000 0.569 36 T N 3.310 117.950 114.554 0.145 0.000 2.795 36 T HA 0.621 4.971 4.350 0.000 0.000 0.282 36 T C -2.320 172.477 174.700 0.161 0.000 0.980 36 T CA -0.523 61.659 62.100 0.137 0.000 1.012 36 T CB 1.743 70.645 68.868 0.057 0.000 0.936 36 T HN 0.513 nan 8.240 nan 0.000 0.457 37 P HA 0.011 nan 4.420 nan 0.000 0.264 37 P C 1.136 178.448 177.300 0.020 0.000 1.183 37 P CA -0.232 62.935 63.100 0.112 0.000 0.763 37 P CB 0.431 32.123 31.700 -0.014 0.000 0.807 38 V N -0.646 119.236 119.914 -0.053 0.000 3.129 38 V HA 0.052 4.172 4.120 0.000 0.000 0.259 38 V C 0.452 176.452 176.094 -0.158 0.000 1.116 38 V CA 1.427 63.605 62.300 -0.204 0.000 1.127 38 V CB -1.046 30.464 31.823 -0.521 0.000 0.742 38 V HN 0.618 nan 8.190 nan 0.000 0.474 39 D N -2.551 117.823 120.400 -0.044 0.000 2.851 39 D HA 0.155 4.795 4.640 0.000 0.000 0.339 39 D C 0.141 176.481 176.300 0.067 0.000 1.347 39 D CA -0.102 53.925 54.000 0.046 0.000 0.888 39 D CB 0.052 40.935 40.800 0.138 0.000 1.431 39 D HN -0.123 nan 8.370 nan 0.000 0.509 40 D N -0.634 119.812 120.400 0.077 0.000 2.178 40 D HA -0.048 4.592 4.640 0.000 0.000 0.202 40 D C 1.812 178.157 176.300 0.074 0.000 0.974 40 D CA 0.647 54.685 54.000 0.065 0.000 0.841 40 D CB 0.088 40.924 40.800 0.060 0.000 0.953 40 D HN 0.213 nan 8.370 nan 0.000 0.478 41 L N 1.257 122.524 121.223 0.073 0.000 2.044 41 L HA -0.105 4.235 4.340 0.000 0.000 0.205 41 L C 1.662 178.563 176.870 0.052 0.000 1.075 41 L CA 1.812 56.648 54.840 -0.006 0.000 0.747 41 L CB -0.796 41.127 42.059 -0.227 0.000 0.903 41 L HN -0.191 nan 8.230 nan 0.000 0.435 42 D N -0.543 119.954 120.400 0.162 0.000 2.149 42 D HA -0.243 4.397 4.640 0.000 0.000 0.198 42 D C 2.400 178.765 176.300 0.107 0.000 0.990 42 D CA 1.110 55.236 54.000 0.210 0.000 0.839 42 D CB -0.008 40.914 40.800 0.203 0.000 0.948 42 D HN 0.291 nan 8.370 nan 0.000 0.460 43 R N -0.726 119.801 120.500 0.045 0.000 2.115 43 R HA -0.049 4.291 4.340 0.000 0.000 0.230 43 R C 2.260 178.561 176.300 0.001 0.000 1.111 43 R CA 1.112 57.191 56.100 -0.035 0.000 0.976 43 R CB -0.360 29.926 30.300 -0.023 0.000 0.870 43 R HN 0.237 nan 8.270 nan 0.000 0.445 44 c N -0.499 118.159 118.600 0.096 0.000 2.429 44 c HA -0.135 4.435 4.570 0.000 0.000 0.277 44 c C 2.804 177.025 174.090 0.219 0.000 1.262 44 c CA 0.454 56.885 56.329 0.171 0.000 1.733 44 c CB -0.913 41.817 42.510 0.366 0.000 2.010 44 c HN 0.674 nan 8.230 nan 0.000 0.483 45 c N -0.338 118.427 118.600 0.275 0.000 2.440 45 c HA -0.136 4.434 4.570 0.000 0.000 0.278 45 c C 2.788 176.987 174.090 0.182 0.000 1.295 45 c CA 1.088 57.612 56.329 0.325 0.000 1.738 45 c CB -1.501 41.224 42.510 0.359 0.000 1.987 45 c HN 0.683 nan 8.230 nan 0.000 0.492 46 Q N 0.627 120.387 119.800 -0.068 0.000 2.050 46 Q HA -0.191 4.149 4.340 0.000 0.000 0.202 46 Q C 2.056 177.969 176.000 -0.145 0.000 0.980 46 Q CA 2.165 57.735 55.803 -0.388 0.000 0.840 46 Q CB -0.219 27.977 28.738 -0.904 0.000 0.898 46 Q HN 0.623 nan 8.270 nan 0.000 0.424 47 T N 0.288 114.793 114.554 -0.083 0.000 2.720 47 T HA -0.208 4.142 4.350 0.000 0.000 0.268 47 T C 1.575 176.256 174.700 -0.031 0.000 1.037 47 T CA 1.442 63.513 62.100 -0.049 0.000 1.144 47 T CB -0.494 68.353 68.868 -0.034 0.000 0.864 47 T HN 0.471 nan 8.240 nan 0.000 0.444 48 H N 0.876 119.873 119.070 -0.121 0.000 2.387 48 H HA -0.115 4.441 4.556 0.000 0.000 0.299 48 H C 1.692 176.867 175.328 -0.255 0.000 1.090 48 H CA 1.543 57.446 56.048 -0.241 0.000 1.332 48 H CB 0.045 29.657 29.762 -0.250 0.000 1.386 48 H HN 0.250 nan 8.280 nan 0.000 0.516 49 D N 0.156 120.475 120.400 -0.135 0.000 2.117 49 D HA -0.126 4.514 4.640 0.000 0.000 0.198 49 D C 1.981 178.264 176.300 -0.028 0.000 0.982 49 D CA 0.660 54.618 54.000 -0.070 0.000 0.828 49 D CB -0.325 40.571 40.800 0.160 0.000 0.967 49 D HN 0.368 nan 8.370 nan 0.000 0.464 50 N N 0.025 118.716 118.700 -0.015 0.000 2.166 50 N HA -0.131 4.609 4.740 0.000 0.000 0.186 50 N C 1.908 177.441 175.510 0.037 0.000 1.019 50 N CA 0.461 53.520 53.050 0.015 0.000 0.856 50 N CB -0.806 37.680 38.487 -0.000 0.000 0.993 50 N HN 0.222 nan 8.380 nan 0.000 0.426 51 c N 0.425 119.022 118.600 -0.005 0.000 2.429 51 c HA -0.121 4.449 4.570 0.000 0.000 0.277 51 c C 2.411 176.640 174.090 0.232 0.000 1.262 51 c CA 0.403 56.771 56.329 0.064 0.000 1.733 51 c CB -1.356 41.092 42.510 -0.102 0.000 2.010 51 c HN 0.370 nan 8.230 nan 0.000 0.483 52 Y N 1.241 121.447 120.300 -0.156 0.000 2.293 52 Y HA -0.043 4.508 4.550 0.000 0.000 0.291 52 Y C 2.432 178.299 175.900 -0.056 0.000 1.137 52 Y CA 1.305 59.313 58.100 -0.153 0.000 1.202 52 Y CB -0.638 37.643 38.460 -0.298 0.000 0.990 52 Y HN 0.442 nan 8.280 nan 0.000 0.537 53 K N -0.539 119.938 120.400 0.128 0.000 2.103 53 K HA -0.196 4.124 4.320 0.000 0.000 0.204 53 K C 2.118 178.736 176.600 0.030 0.000 1.052 53 K CA 1.250 57.576 56.287 0.065 0.000 0.945 53 K CB -0.093 32.442 32.500 0.058 0.000 0.722 53 K HN 0.111 nan 8.250 nan 0.000 0.443 54 Q N 0.962 120.802 119.800 0.066 0.000 2.050 54 Q HA -0.094 4.246 4.340 0.000 0.000 0.202 54 Q C 1.931 177.808 176.000 -0.205 0.000 0.980 54 Q CA 1.884 57.680 55.803 -0.011 0.000 0.840 54 Q CB -0.296 28.517 28.738 0.125 0.000 0.898 54 Q HN 0.298 nan 8.270 nan 0.000 0.424 55 A N 0.494 123.248 122.820 -0.111 0.000 1.917 55 A HA -0.282 4.038 4.320 0.000 0.000 0.219 55 A C 2.016 179.455 177.584 -0.242 0.000 1.182 55 A CA 2.049 53.896 52.037 -0.317 0.000 0.633 55 A CB -0.588 18.468 19.000 0.094 0.000 0.819 55 A HN 0.394 nan 8.150 nan 0.000 0.448 56 K N -0.386 119.934 120.400 -0.134 0.000 2.211 56 K HA -0.098 4.223 4.320 0.000 0.000 0.204 56 K C 1.753 178.285 176.600 -0.113 0.000 1.047 56 K CA 1.265 57.487 56.287 -0.109 0.000 0.935 56 K CB 0.024 32.487 32.500 -0.062 0.000 0.728 56 K HN 0.291 nan 8.250 nan 0.000 0.452 57 K N 0.489 120.809 120.400 -0.134 0.000 2.366 57 K HA 0.028 4.348 4.320 0.000 0.000 0.198 57 K C 0.454 176.964 176.600 -0.150 0.000 1.044 57 K CA 0.393 56.608 56.287 -0.121 0.000 0.973 57 K CB -0.066 32.367 32.500 -0.112 0.000 0.767 57 K HN 0.181 nan 8.250 nan 0.000 0.475 58 L N 2.437 123.530 121.223 -0.217 0.000 2.455 58 L HA -0.016 4.324 4.340 0.000 0.000 0.272 58 L C 1.298 178.084 176.870 -0.140 0.000 1.174 58 L CA -0.262 54.449 54.840 -0.216 0.000 0.869 58 L CB 0.342 42.209 42.059 -0.320 0.000 1.130 58 L HN 0.031 nan 8.230 nan 0.000 0.474 59 D N 1.082 121.416 120.400 -0.110 0.000 2.133 59 D HA -0.147 4.493 4.640 0.000 0.000 0.195 59 D C 1.949 178.207 176.300 -0.070 0.000 0.997 59 D CA 1.660 55.614 54.000 -0.077 0.000 0.840 59 D CB 0.188 40.951 40.800 -0.063 0.000 0.947 59 D HN 0.623 nan 8.370 nan 0.000 0.452 60 S N 0.057 115.710 115.700 -0.078 0.000 2.383 60 S HA -0.121 4.349 4.470 0.000 0.000 0.227 60 S C 2.308 176.870 174.600 -0.063 0.000 1.026 60 S CA 0.545 58.708 58.200 -0.062 0.000 0.981 60 S CB -0.339 62.827 63.200 -0.058 0.000 0.818 60 S HN 0.366 nan 8.310 nan 0.000 0.472 61 c N 1.727 120.274 118.600 -0.089 0.000 2.450 61 c HA 0.103 4.673 4.570 0.000 0.000 0.279 61 c C 2.257 176.305 174.090 -0.070 0.000 1.335 61 c CA 0.335 56.612 56.329 -0.086 0.000 1.749 61 c CB -0.851 41.585 42.510 -0.123 0.000 1.963 61 c HN 0.550 nan 8.230 nan 0.000 0.501 62 K N 0.308 120.666 120.400 -0.069 0.000 2.525 62 K HA 0.023 4.343 4.320 0.000 0.000 0.192 62 K C 1.515 178.092 176.600 -0.038 0.000 1.029 62 K CA 0.210 56.465 56.287 -0.053 0.000 1.029 62 K CB 0.034 32.502 32.500 -0.054 0.000 0.814 62 K HN 0.349 nan 8.250 nan 0.000 0.503 63 V N 1.347 121.239 119.914 -0.036 0.000 3.307 63 V HA 0.041 4.161 4.120 0.000 0.000 0.253 63 V C -0.051 176.031 176.094 -0.019 0.000 1.149 63 V CA 0.212 62.496 62.300 -0.025 0.000 1.112 63 V CB 0.151 31.960 31.823 -0.024 0.000 0.777 63 V HN 0.161 nan 8.190 nan 0.000 0.464 64 L N -0.580 120.629 121.223 -0.022 0.000 2.295 64 L HA 0.600 4.940 4.340 0.000 0.000 0.285 64 L C -0.124 176.737 176.870 -0.016 0.000 1.035 64 L CA -0.193 54.638 54.840 -0.015 0.000 0.806 64 L CB 1.075 43.126 42.059 -0.014 0.000 1.214 64 L HN -0.189 nan 8.230 nan 0.000 0.426 65 V N 3.674 123.584 119.914 -0.008 0.000 2.326 65 V HA 0.441 4.561 4.120 0.000 0.000 0.249 65 V C -0.991 175.102 176.094 -0.001 0.000 1.114 65 V CA 0.631 62.928 62.300 -0.004 0.000 1.028 65 V CB -0.399 31.425 31.823 0.001 0.000 1.170 65 V HN 0.915 nan 8.190 nan 0.000 0.494 66 D N 3.964 124.359 120.400 -0.009 0.000 2.726 66 D HA 0.170 4.810 4.640 0.000 0.000 0.203 66 D C -0.808 175.476 176.300 -0.027 0.000 1.297 66 D CA -0.417 53.578 54.000 -0.008 0.000 0.863 66 D CB 1.363 42.159 40.800 -0.007 0.000 1.669 66 D HN 0.624 nan 8.370 nan 0.000 0.561 67 N N 2.941 121.635 118.700 -0.010 0.000 2.518 67 N HA 0.209 4.949 4.740 0.000 0.000 0.266 67 N C -1.784 173.672 175.510 -0.090 0.000 1.196 67 N CA -1.035 52.005 53.050 -0.017 0.000 0.947 67 N CB 1.239 39.758 38.487 0.054 0.000 1.098 67 N HN 0.029 nan 8.380 nan 0.000 0.450 68 P HA -0.134 nan 4.420 nan 0.000 0.218 68 P C 0.086 177.140 177.300 -0.410 0.000 1.146 68 P CA 1.392 64.174 63.100 -0.529 0.000 0.813 68 P CB -0.071 30.922 31.700 -1.178 0.000 0.778 69 Y N -1.923 118.341 120.300 -0.061 0.000 2.490 69 Y HA 0.062 4.612 4.550 0.000 0.000 0.281 69 Y C 1.613 177.458 175.900 -0.092 0.000 1.174 69 Y CA 0.922 59.007 58.100 -0.025 0.000 1.295 69 Y CB -0.561 37.902 38.460 0.004 0.000 1.062 69 Y HN -0.034 nan 8.280 nan 0.000 0.522 70 T N -2.525 112.056 114.554 0.044 0.000 2.969 70 T HA 0.038 4.388 4.350 0.000 0.000 0.258 70 T C 0.354 175.065 174.700 0.018 0.000 0.962 70 T CA -0.276 61.843 62.100 0.032 0.000 0.903 70 T CB -0.034 68.864 68.868 0.050 0.000 1.177 70 T HN -0.062 nan 8.240 nan 0.000 0.511 71 N N 3.687 122.381 118.700 -0.010 0.000 2.406 71 N HA 0.092 4.832 4.740 0.000 0.000 0.269 71 N C -0.430 175.093 175.510 0.022 0.000 1.210 71 N CA 0.049 53.100 53.050 0.002 0.000 0.966 71 N CB -0.289 38.182 38.487 -0.028 0.000 1.293 71 N HN 0.240 nan 8.380 nan 0.000 0.491 72 N N 2.240 120.947 118.700 0.012 0.000 2.479 72 N HA 0.056 4.796 4.740 0.000 0.000 0.257 72 N C -0.613 174.912 175.510 0.026 0.000 1.232 72 N CA 0.532 53.555 53.050 -0.045 0.000 0.920 72 N CB 0.645 39.132 38.487 -0.001 0.000 1.105 72 N HN 0.538 nan 8.380 nan 0.000 0.444 73 Y N -2.194 118.162 120.300 0.092 0.000 2.677 73 Y HA 0.567 5.117 4.550 0.000 0.000 0.334 73 Y C -0.850 175.136 175.900 0.143 0.000 1.154 73 Y CA -1.254 56.899 58.100 0.089 0.000 1.070 73 Y CB 0.645 39.144 38.460 0.063 0.000 1.294 73 Y HN 0.163 nan 8.280 nan 0.000 0.475 74 S N 1.154 117.110 115.700 0.427 0.000 2.472 74 S HA 0.708 5.178 4.470 0.000 0.000 0.303 74 S C -1.599 173.252 174.600 0.418 0.000 1.099 74 S CA -0.650 57.726 58.200 0.292 0.000 1.077 74 S CB 0.767 64.052 63.200 0.142 0.000 1.031 74 S HN 0.789 nan 8.310 nan 0.000 0.487 75 Y N -0.373 120.047 120.300 0.199 0.000 2.725 75 Y HA 0.794 5.344 4.550 0.000 0.000 0.333 75 Y C -0.917 175.046 175.900 0.104 0.000 1.242 75 Y CA -1.220 56.977 58.100 0.162 0.000 1.059 75 Y CB 0.606 39.211 38.460 0.241 0.000 1.306 75 Y HN 0.603 nan 8.280 nan 0.000 0.454 76 S N 0.508 116.157 115.700 -0.085 0.000 2.569 76 S HA 0.675 5.145 4.470 0.000 0.000 0.280 76 S C -1.659 172.983 174.600 0.071 0.000 1.111 76 S CA -0.667 57.419 58.200 -0.189 0.000 0.887 76 S CB 1.439 64.598 63.200 -0.069 0.000 1.095 76 S HN 1.397 nan 8.310 nan 0.000 0.476 77 c N 2.190 120.811 118.600 0.035 0.000 2.319 77 c HA 0.865 5.435 4.570 0.000 0.000 0.323 77 c C -0.241 173.881 174.090 0.052 0.000 1.277 77 c CA 0.038 56.439 56.329 0.121 0.000 1.517 77 c CB 0.182 42.791 42.510 0.165 0.000 2.206 77 c HN 0.979 nan 8.230 nan 0.000 0.486 78 S N 4.996 120.726 115.700 0.051 0.000 2.677 78 S HA 0.451 4.921 4.470 0.000 0.000 0.283 78 S C -0.287 174.331 174.600 0.031 0.000 1.159 78 S CA -0.278 57.940 58.200 0.030 0.000 1.001 78 S CB 0.232 63.445 63.200 0.021 0.000 1.032 78 S HN 1.026 nan 8.310 nan 0.000 0.487 79 N N 3.621 122.336 118.700 0.026 0.000 2.725 79 N HA -0.208 4.532 4.740 0.000 0.000 0.251 79 N C -0.305 175.222 175.510 0.028 0.000 1.031 79 N CA 1.040 54.104 53.050 0.023 0.000 0.720 79 N CB -1.475 37.023 38.487 0.018 0.000 0.930 79 N HN 0.910 nan 8.380 nan 0.000 0.543 80 N N -1.534 117.187 118.700 0.036 0.000 2.714 80 N HA -0.266 4.474 4.740 0.000 0.000 0.250 80 N C -0.760 174.774 175.510 0.040 0.000 1.117 80 N CA 1.313 54.387 53.050 0.040 0.000 0.719 80 N CB -0.367 38.139 38.487 0.032 0.000 1.081 80 N HN 0.631 nan 8.380 nan 0.000 0.557 81 E N 0.529 120.757 120.200 0.046 0.000 2.183 81 E HA 0.457 4.807 4.350 0.000 0.000 0.271 81 E C -0.559 176.086 176.600 0.074 0.000 0.919 81 E CA -0.727 55.700 56.400 0.044 0.000 0.781 81 E CB 1.170 30.890 29.700 0.033 0.000 1.140 81 E HN 0.167 nan 8.360 nan 0.000 0.402 82 I N 2.570 123.182 120.570 0.072 0.000 2.353 82 I HA 0.218 4.388 4.170 0.000 0.000 0.293 82 I C -0.216 175.962 176.117 0.101 0.000 0.992 82 I CA -0.196 61.177 61.300 0.122 0.000 1.268 82 I CB 1.775 39.810 38.000 0.058 0.000 1.387 82 I HN 0.298 nan 8.210 nan 0.000 0.478 83 T N 4.852 119.500 114.554 0.156 0.000 2.890 83 T HA 0.258 4.608 4.350 0.000 0.000 0.295 83 T C -0.515 174.273 174.700 0.147 0.000 0.993 83 T CA -0.346 61.817 62.100 0.105 0.000 0.979 83 T CB 0.767 69.678 68.868 0.071 0.000 0.967 83 T HN 0.496 nan 8.240 nan 0.000 0.441 84 c N 2.941 121.592 118.600 0.086 0.000 2.585 84 c HA 0.524 5.094 4.570 0.000 0.000 0.406 84 c C 1.441 175.573 174.090 0.069 0.000 1.312 84 c CA -0.323 56.053 56.329 0.079 0.000 1.924 84 c CB 0.016 42.502 42.510 -0.041 0.000 2.578 84 c HN 0.917 nan 8.230 nan 0.000 0.580 85 S N 1.755 117.514 115.700 0.099 0.000 2.580 85 S HA 0.129 4.599 4.470 0.000 0.000 0.274 85 S C 1.320 175.947 174.600 0.045 0.000 1.329 85 S CA -0.114 58.127 58.200 0.068 0.000 1.036 85 S CB 0.729 63.977 63.200 0.080 0.000 0.919 85 S HN 0.953 nan 8.310 nan 0.000 0.515 86 S N 2.785 118.504 115.700 0.031 0.000 2.515 86 S HA -0.010 4.460 4.470 0.000 0.000 0.231 86 S C 1.203 175.819 174.600 0.027 0.000 0.987 86 S CA 0.635 58.848 58.200 0.023 0.000 0.936 86 S CB -0.333 62.877 63.200 0.016 0.000 0.766 86 S HN 0.752 nan 8.310 nan 0.000 0.528 87 E N 2.035 122.257 120.200 0.036 0.000 2.418 87 E HA 0.138 4.488 4.350 0.000 0.000 0.197 87 E C -0.098 176.529 176.600 0.046 0.000 1.026 87 E CA 0.063 56.486 56.400 0.037 0.000 0.862 87 E CB -0.438 29.287 29.700 0.040 0.000 0.799 87 E HN 0.711 nan 8.360 nan 0.000 0.518 88 N N 0.857 119.589 118.700 0.054 0.000 2.468 88 N HA 0.045 4.785 4.740 0.000 0.000 0.265 88 N C -0.422 175.111 175.510 0.039 0.000 1.199 88 N CA -0.100 52.985 53.050 0.060 0.000 0.928 88 N CB 0.421 38.944 38.487 0.060 0.000 1.059 88 N HN 0.133 nan 8.380 nan 0.000 0.467 89 N N 0.679 119.403 118.700 0.040 0.000 2.424 89 N HA 0.109 4.849 4.740 0.000 0.000 0.257 89 N C 1.176 176.700 175.510 0.024 0.000 1.250 89 N CA -0.433 52.633 53.050 0.026 0.000 0.946 89 N CB 0.616 39.116 38.487 0.022 0.000 1.175 89 N HN 0.556 nan 8.380 nan 0.000 0.477 90 A N 0.465 123.294 122.820 0.015 0.000 1.915 90 A HA -0.289 4.031 4.320 0.000 0.000 0.220 90 A C 2.346 179.948 177.584 0.030 0.000 1.198 90 A CA 1.805 53.853 52.037 0.017 0.000 0.647 90 A CB -1.329 17.670 19.000 -0.001 0.000 0.825 90 A HN 0.872 nan 8.150 nan 0.000 0.456 91 c N -0.769 117.837 118.600 0.010 0.000 2.442 91 c HA -0.104 4.466 4.570 0.000 0.000 0.279 91 c C 2.651 176.764 174.090 0.038 0.000 1.237 91 c CA 1.696 58.030 56.329 0.008 0.000 1.722 91 c CB -1.416 41.081 42.510 -0.022 0.000 2.056 91 c HN 0.717 nan 8.230 nan 0.000 0.469 92 E N 0.852 121.071 120.200 0.033 0.000 2.130 92 E HA -0.157 4.193 4.350 0.000 0.000 0.196 92 E C 2.262 178.839 176.600 -0.038 0.000 0.998 92 E CA 1.762 58.192 56.400 0.050 0.000 0.806 92 E CB -0.352 29.415 29.700 0.111 0.000 0.738 92 E HN 0.748 nan 8.360 nan 0.000 0.459 93 A N 0.066 122.877 122.820 -0.016 0.000 1.930 93 A HA -0.132 4.188 4.320 0.000 0.000 0.217 93 A C 2.010 179.540 177.584 -0.089 0.000 1.175 93 A CA 0.971 52.971 52.037 -0.061 0.000 0.627 93 A CB -0.639 18.355 19.000 -0.009 0.000 0.815 93 A HN 0.332 nan 8.150 nan 0.000 0.443 94 F N 0.717 120.584 119.950 -0.139 0.000 2.113 94 F HA -0.146 4.381 4.527 0.000 0.000 0.297 94 F C 1.984 177.674 175.800 -0.183 0.000 1.103 94 F CA 1.442 59.360 58.000 -0.137 0.000 1.248 94 F CB -0.039 38.894 39.000 -0.112 0.000 0.999 94 F HN 0.121 nan 8.300 nan 0.000 0.475 95 I N -0.176 120.332 120.570 -0.104 0.000 2.226 95 I HA -0.332 3.838 4.170 0.000 0.000 0.245 95 I C 2.919 178.772 176.117 -0.440 0.000 1.100 95 I CA 1.302 62.463 61.300 -0.231 0.000 1.374 95 I CB -1.926 35.959 38.000 -0.191 0.000 1.057 95 I HN 0.397 nan 8.210 nan 0.000 0.413 96 c N 1.245 119.414 118.600 -0.718 0.000 2.413 96 c HA -0.220 4.350 4.570 0.000 0.000 0.276 96 c C 2.771 176.529 174.090 -0.554 0.000 1.248 96 c CA 1.719 57.412 56.329 -1.060 0.000 1.742 96 c CB -1.375 40.573 42.510 -0.936 0.000 2.017 96 c HN 0.582 nan 8.230 nan 0.000 0.481 97 N N -0.374 118.063 118.700 -0.438 0.000 2.166 97 N HA -0.118 4.622 4.740 0.000 0.000 0.186 97 N C 1.716 177.003 175.510 -0.373 0.000 1.019 97 N CA 2.279 55.107 53.050 -0.370 0.000 0.856 97 N CB -0.521 37.737 38.487 -0.380 0.000 0.993 97 N HN 0.636 nan 8.380 nan 0.000 0.426 98 c N 0.218 118.566 118.600 -0.420 0.000 2.432 98 c HA -0.068 4.502 4.570 0.000 0.000 0.277 98 c C 2.177 176.128 174.090 -0.232 0.000 1.249 98 c CA 0.655 56.807 56.329 -0.296 0.000 1.725 98 c CB -1.052 41.347 42.510 -0.185 0.000 2.028 98 c HN 0.530 nan 8.230 nan 0.000 0.477 99 D N 0.024 120.238 120.400 -0.310 0.000 2.117 99 D HA -0.125 4.515 4.640 0.000 0.000 0.197 99 D C 2.293 178.392 176.300 -0.335 0.000 0.987 99 D CA 1.004 54.685 54.000 -0.532 0.000 0.829 99 D CB -0.519 40.052 40.800 -0.382 0.000 0.961 99 D HN 0.496 nan 8.370 nan 0.000 0.460 100 R N 0.585 120.924 120.500 -0.269 0.000 2.073 100 R HA -0.111 4.229 4.340 0.000 0.000 0.234 100 R C 1.712 177.895 176.300 -0.195 0.000 1.134 100 R CA 1.241 57.220 56.100 -0.200 0.000 0.952 100 R CB 0.023 30.216 30.300 -0.178 0.000 0.850 100 R HN 0.051 nan 8.270 nan 0.000 0.433 101 N N 0.610 119.184 118.700 -0.210 0.000 2.166 101 N HA -0.151 4.589 4.740 0.000 0.000 0.186 101 N C 1.526 176.901 175.510 -0.225 0.000 1.019 101 N CA 1.580 54.520 53.050 -0.182 0.000 0.856 101 N CB -0.370 38.017 38.487 -0.165 0.000 0.993 101 N HN 0.354 nan 8.380 nan 0.000 0.426 102 A N 0.819 123.438 122.820 -0.335 0.000 1.897 102 A HA 0.128 4.448 4.320 0.000 0.000 0.215 102 A C 2.355 179.463 177.584 -0.794 0.000 1.181 102 A CA 1.693 53.389 52.037 -0.569 0.000 0.620 102 A CB -0.858 17.651 19.000 -0.818 0.000 0.821 102 A HN 0.288 nan 8.150 nan 0.000 0.443 103 A N 0.082 122.596 122.820 -0.511 0.000 1.908 103 A HA -0.132 4.188 4.320 0.000 0.000 0.218 103 A C 2.107 179.548 177.584 -0.239 0.000 1.181 103 A CA 1.683 53.466 52.037 -0.424 0.000 0.627 103 A CB -0.646 18.232 19.000 -0.203 0.000 0.818 103 A HN 0.504 nan 8.150 nan 0.000 0.445 104 I N -1.197 119.270 120.570 -0.171 0.000 2.252 104 I HA -0.262 3.908 4.170 0.000 0.000 0.245 104 I C 2.668 178.762 176.117 -0.039 0.000 1.102 104 I CA 1.057 62.308 61.300 -0.080 0.000 1.385 104 I CB -0.450 37.508 38.000 -0.071 0.000 1.064 104 I HN 0.546 nan 8.210 nan 0.000 0.414 105 c N 0.915 119.476 118.600 -0.065 0.000 2.413 105 c HA -0.226 4.345 4.570 0.000 0.000 0.277 105 c C 2.846 177.038 174.090 0.170 0.000 1.228 105 c CA 0.735 57.083 56.329 0.032 0.000 1.731 105 c CB -1.032 41.490 42.510 0.019 0.000 2.042 105 c HN 0.431 nan 8.230 nan 0.000 0.468 106 F N 2.226 122.114 119.950 -0.103 0.000 2.091 106 F HA -0.130 4.397 4.527 0.000 0.000 0.299 106 F C 2.897 178.688 175.800 -0.014 0.000 1.103 106 F CA 1.956 59.881 58.000 -0.125 0.000 1.228 106 F CB -1.546 37.195 39.000 -0.431 0.000 0.984 106 F HN 0.421 nan 8.300 nan 0.000 0.477 107 S N -1.162 114.638 115.700 0.167 0.000 2.555 107 S HA -0.051 4.419 4.470 0.000 0.000 0.230 107 S C 1.597 176.253 174.600 0.094 0.000 0.978 107 S CA 0.497 58.767 58.200 0.117 0.000 0.934 107 S CB -0.149 63.090 63.200 0.065 0.000 0.766 107 S HN 0.201 nan 8.310 nan 0.000 0.533 108 K N 1.169 121.624 120.400 0.091 0.000 2.360 108 K HA 0.301 4.621 4.320 0.000 0.000 0.196 108 K C 0.711 177.356 176.600 0.076 0.000 1.049 108 K CA 0.325 56.653 56.287 0.069 0.000 1.049 108 K CB 0.978 33.507 32.500 0.048 0.000 0.881 108 K HN 0.541 nan 8.250 nan 0.000 0.542 109 V N 0.000 119.973 119.914 0.099 0.000 3.093 109 V HA 0.578 4.698 4.120 0.000 0.000 0.320 109 V C -2.643 173.512 176.094 0.102 0.000 1.093 109 V CA -2.414 59.940 62.300 0.091 0.000 1.016 109 V CB 0.984 32.861 31.823 0.090 0.000 1.096 109 V HN -0.134 nan 8.190 nan 0.000 0.452 110 P HA 0.317 nan 4.420 nan 0.000 0.274 110 P C -1.668 175.701 177.300 0.115 0.000 1.231 110 P CA 0.040 63.201 63.100 0.102 0.000 0.790 110 P CB 0.165 31.914 31.700 0.081 0.000 0.951 111 Y N 2.252 122.559 120.300 0.013 0.000 2.342 111 Y HA 0.331 4.881 4.550 0.000 0.000 0.338 111 Y C -0.301 175.636 175.900 0.061 0.000 0.965 111 Y CA -0.434 57.652 58.100 -0.022 0.000 1.159 111 Y CB 0.717 39.110 38.460 -0.111 0.000 1.157 111 Y HN 0.267 nan 8.280 nan 0.000 0.486 112 N N 6.677 125.264 118.700 -0.189 0.000 2.501 112 N HA 0.129 4.869 4.740 0.000 0.000 0.245 112 N C 0.347 175.697 175.510 -0.267 0.000 0.974 112 N CA -0.324 52.637 53.050 -0.148 0.000 0.941 112 N CB 1.741 40.128 38.487 -0.166 0.000 1.122 112 N HN 0.720 nan 8.380 nan 0.000 0.507 113 K N 1.304 121.633 120.400 -0.117 0.000 2.211 113 K HA -0.162 4.158 4.320 0.000 0.000 0.204 113 K C 1.053 177.545 176.600 -0.180 0.000 1.047 113 K CA 1.278 57.535 56.287 -0.051 0.000 0.935 113 K CB 0.247 32.787 32.500 0.067 0.000 0.728 113 K HN 0.426 nan 8.250 nan 0.000 0.452 114 E N -0.191 119.832 120.200 -0.296 0.000 2.209 114 E HA -0.160 4.190 4.350 0.000 0.000 0.196 114 E C 1.153 177.537 176.600 -0.360 0.000 0.993 114 E CA 1.034 57.232 56.400 -0.337 0.000 0.819 114 E CB -0.052 29.386 29.700 -0.437 0.000 0.745 114 E HN 0.393 nan 8.360 nan 0.000 0.477 115 H N 0.020 118.859 119.070 -0.384 0.000 2.539 115 H HA 0.168 4.724 4.556 -0.000 0.000 0.269 115 H C 0.230 175.134 175.328 -0.706 0.000 0.980 115 H CA 0.196 55.873 56.048 -0.618 0.000 1.152 115 H CB 0.186 29.403 29.762 -0.909 0.000 1.407 115 H HN -0.113 nan 8.280 nan 0.000 0.564 116 K N 1.528 121.724 120.400 -0.339 0.000 2.368 116 K HA -0.016 4.304 4.320 0.000 0.000 0.282 116 K C 0.384 176.928 176.600 -0.092 0.000 1.035 116 K CA -0.025 56.177 56.287 -0.142 0.000 0.973 116 K CB 0.229 32.733 32.500 0.006 0.000 0.957 116 K HN 0.422 nan 8.250 nan 0.000 0.474 117 N N 0.777 119.447 118.700 -0.049 0.000 2.721 117 N HA -0.237 4.504 4.740 0.000 0.000 0.249 117 N C -0.003 175.474 175.510 -0.055 0.000 1.072 117 N CA 0.076 53.107 53.050 -0.033 0.000 0.710 117 N CB -0.809 37.669 38.487 -0.015 0.000 0.993 117 N HN 0.471 nan 8.380 nan 0.000 0.547 118 L N 1.293 122.463 121.223 -0.090 0.000 2.593 118 L HA -0.062 4.278 4.340 0.000 0.000 0.287 118 L C 0.100 176.935 176.870 -0.058 0.000 1.243 118 L CA 0.968 55.757 54.840 -0.085 0.000 0.890 118 L CB 0.302 42.285 42.059 -0.127 0.000 1.134 118 L HN 0.247 nan 8.230 nan 0.000 0.502 119 D N 6.553 126.925 120.400 -0.046 0.000 2.363 119 D HA -0.014 4.626 4.640 0.000 0.000 0.263 119 D C 0.862 177.135 176.300 -0.044 0.000 1.258 119 D CA -0.194 53.784 54.000 -0.037 0.000 0.907 119 D CB 0.524 41.307 40.800 -0.028 0.000 1.107 119 D HN 0.326 nan 8.370 nan 0.000 0.495 120 K N 1.729 122.103 120.400 -0.044 0.000 2.642 120 K HA -0.168 4.152 4.320 0.000 0.000 0.194 120 K C 1.177 177.750 176.600 -0.046 0.000 1.039 120 K CA 0.462 56.718 56.287 -0.052 0.000 0.947 120 K CB -0.018 32.453 32.500 -0.048 0.000 0.784 120 K HN 0.375 nan 8.250 nan 0.000 0.491 121 K N 0.445 120.823 120.400 -0.037 0.000 2.374 121 K HA 0.076 4.396 4.320 0.000 0.000 0.196 121 K C 0.642 177.225 176.600 -0.030 0.000 1.023 121 K CA 0.076 56.345 56.287 -0.030 0.000 1.103 121 K CB 0.209 32.696 32.500 -0.022 0.000 0.848 121 K HN 0.086 nan 8.250 nan 0.000 0.528 122 N N -0.833 117.845 118.700 -0.038 0.000 2.336 122 N HA 0.047 4.787 4.740 0.000 0.000 0.189 122 N C -0.469 175.017 175.510 -0.040 0.000 1.113 122 N CA -0.186 52.841 53.050 -0.038 0.000 0.858 122 N CB 0.459 38.917 38.487 -0.048 0.000 0.970 122 N HN 0.081 nan 8.380 nan 0.000 0.471 123 c N 0.000 118.572 118.600 -0.047 0.000 2.653 123 c HA 0.000 4.570 4.570 0.000 0.000 0.325 123 c CA 0.000 56.297 56.329 -0.053 0.000 1.963 123 c CB 0.000 42.452 42.510 -0.097 0.000 2.134 123 c HN 0.000 nan 8.230 nan 0.000 0.568