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 1ceh_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALWQFNGMIK cKIPSSEPLL DFNNYGcYcG LGGSGTPVDD LDRccQTHDN DATA SEQUENCE cYKQAKKLDS cKVLVDNPYT NNYSYScSNN EITcSSENNA cEAFIcNcNR 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 0.000 177.873 177.584 0.481 0.000 1.274 1 A CA 0.000 52.303 52.037 0.444 0.000 0.836 1 A CB 0.000 19.181 19.000 0.301 0.000 0.831 2 L N -0.162 121.294 121.223 0.388 0.000 2.005 2 L HA 0.037 4.377 4.340 0.000 0.000 0.207 2 L C 2.052 178.926 176.870 0.006 0.000 1.072 2 L CA 2.622 57.595 54.840 0.223 0.000 0.744 2 L CB -0.568 41.321 42.059 -0.283 0.000 0.895 2 L HN 0.625 nan 8.230 nan 0.000 0.433 3 W N -0.703 120.730 121.300 0.222 0.000 2.436 3 W HA -0.116 4.544 4.660 0.000 0.000 0.284 3 W C 2.512 179.122 176.519 0.151 0.000 1.225 3 W CA 0.471 57.904 57.345 0.146 0.000 1.271 3 W CB -0.250 29.270 29.460 0.100 0.000 1.114 3 W HN 0.178 nan 8.180 nan 0.000 0.559 4 Q N -0.486 119.501 119.800 0.311 0.000 2.079 4 Q HA -0.171 4.169 4.340 0.000 0.000 0.200 4 Q C 2.040 178.154 176.000 0.189 0.000 0.974 4 Q CA 1.456 57.383 55.803 0.208 0.000 0.840 4 Q CB -0.976 27.636 28.738 -0.210 0.000 0.898 4 Q HN 0.248 nan 8.270 nan 0.000 0.430 5 F N 1.628 121.667 119.950 0.149 0.000 2.126 5 F HA -0.226 4.301 4.527 0.000 0.000 0.299 5 F C 1.862 177.678 175.800 0.028 0.000 1.096 5 F CA 1.648 59.687 58.000 0.066 0.000 1.255 5 F CB -0.768 38.337 39.000 0.175 0.000 0.997 5 F HN 0.157 nan 8.300 nan 0.000 0.479 6 N N 0.049 118.751 118.700 0.003 0.000 2.061 6 N HA -0.154 4.586 4.740 0.000 0.000 0.193 6 N C 2.139 177.665 175.510 0.027 0.000 1.030 6 N CA 2.191 55.224 53.050 -0.028 0.000 0.856 6 N CB -0.945 37.645 38.487 0.172 0.000 1.023 6 N HN 0.347 nan 8.380 nan 0.000 0.424 7 G N -0.115 108.763 108.800 0.131 0.000 2.408 7 G HA2 -0.183 3.777 3.960 0.000 0.000 0.217 7 G HA3 -0.183 3.777 3.960 0.000 0.000 0.217 7 G C 1.531 176.496 174.900 0.109 0.000 1.150 7 G CA 0.691 45.903 45.100 0.187 0.000 0.776 7 G HN 0.299 nan 8.290 nan 0.000 0.542 8 M N -0.020 119.534 119.600 -0.077 0.000 2.117 8 M HA 0.016 4.496 4.480 0.000 0.000 0.262 8 M C 2.555 178.801 176.300 -0.091 0.000 1.065 8 M CA 1.266 56.480 55.300 -0.143 0.000 1.114 8 M CB -0.363 32.116 32.600 -0.203 0.000 1.361 8 M HN 0.211 nan 8.290 nan 0.000 0.408 9 I N 0.021 120.484 120.570 -0.178 0.000 2.226 9 I HA -0.296 3.874 4.170 0.000 0.000 0.245 9 I C 2.172 178.259 176.117 -0.050 0.000 1.100 9 I CA 1.418 62.604 61.300 -0.190 0.000 1.374 9 I CB -0.422 37.383 38.000 -0.324 0.000 1.057 9 I HN 0.239 nan 8.210 nan 0.000 0.413 10 K N -0.070 120.328 120.400 -0.003 0.000 2.209 10 K HA -0.180 4.140 4.320 0.000 0.000 0.204 10 K C 2.266 178.894 176.600 0.048 0.000 1.048 10 K CA 1.224 57.535 56.287 0.040 0.000 0.940 10 K CB -0.443 32.093 32.500 0.059 0.000 0.729 10 K HN 0.426 nan 8.250 nan 0.000 0.451 11 c N 1.612 120.248 118.600 0.059 0.000 2.413 11 c HA -0.100 4.470 4.570 0.000 0.000 0.276 11 c C 2.133 176.250 174.090 0.044 0.000 1.248 11 c CA 1.063 57.436 56.329 0.074 0.000 1.742 11 c CB -0.360 42.221 42.510 0.118 0.000 2.017 11 c HN 0.322 nan 8.230 nan 0.000 0.481 12 K N 0.310 120.723 120.400 0.021 0.000 2.211 12 K HA 0.284 4.604 4.320 0.000 0.000 0.201 12 K C 0.585 177.201 176.600 0.027 0.000 1.052 12 K CA 0.891 57.187 56.287 0.015 0.000 0.973 12 K CB -0.031 32.462 32.500 -0.012 0.000 0.766 12 K HN 0.524 nan 8.250 nan 0.000 0.466 13 I N 2.321 122.911 120.570 0.035 0.000 2.595 13 I HA 0.154 4.324 4.170 0.000 0.000 0.275 13 I C -2.128 174.016 176.117 0.045 0.000 1.092 13 I CA -1.714 59.617 61.300 0.052 0.000 1.145 13 I CB 1.864 39.923 38.000 0.098 0.000 1.276 13 I HN -0.219 nan 8.210 nan 0.000 0.497 14 P HA -0.079 nan 4.420 nan 0.000 0.229 14 P C 1.341 178.653 177.300 0.020 0.000 1.160 14 P CA 0.830 63.947 63.100 0.029 0.000 0.777 14 P CB 0.205 31.920 31.700 0.025 0.000 0.814 15 S N -2.949 112.758 115.700 0.012 0.000 2.603 15 S HA 0.106 4.576 4.470 0.000 0.000 0.220 15 S C 1.014 175.605 174.600 -0.015 0.000 0.967 15 S CA -0.222 57.974 58.200 -0.006 0.000 0.920 15 S CB -0.591 62.598 63.200 -0.018 0.000 0.773 15 S HN -0.014 nan 8.310 nan 0.000 0.529 16 S N 1.437 117.143 115.700 0.009 0.000 2.578 16 S HA 0.363 4.833 4.470 0.000 0.000 0.283 16 S C -0.669 173.945 174.600 0.023 0.000 1.195 16 S CA -0.576 57.629 58.200 0.007 0.000 1.050 16 S CB 0.730 63.995 63.200 0.108 0.000 1.012 16 S HN 0.261 nan 8.310 nan 0.000 0.511 17 E N 4.153 124.356 120.200 0.003 0.000 2.103 17 E HA 0.248 4.598 4.350 0.000 0.000 0.254 17 E C -1.963 174.672 176.600 0.058 0.000 0.940 17 E CA -2.089 54.331 56.400 0.033 0.000 0.771 17 E CB 1.285 30.996 29.700 0.019 0.000 1.153 17 E HN 0.417 nan 8.360 nan 0.000 0.428 18 P HA -0.142 nan 4.420 nan 0.000 0.216 18 P C 1.477 178.872 177.300 0.159 0.000 1.150 18 P CA 0.427 63.666 63.100 0.231 0.000 0.837 18 P CB 0.385 32.148 31.700 0.105 0.000 0.786 19 L N -1.403 119.876 121.223 0.094 0.000 2.201 19 L HA -0.100 4.240 4.340 0.000 0.000 0.212 19 L C 1.556 178.462 176.870 0.059 0.000 1.105 19 L CA 1.856 56.738 54.840 0.069 0.000 0.775 19 L CB -0.985 41.139 42.059 0.108 0.000 0.913 19 L HN -0.003 nan 8.230 nan 0.000 0.440 20 L N -0.785 120.464 121.223 0.044 0.000 2.221 20 L HA 0.007 4.347 4.340 0.000 0.000 0.202 20 L C 2.235 179.088 176.870 -0.029 0.000 1.074 20 L CA 1.140 55.988 54.840 0.012 0.000 0.795 20 L CB -0.952 41.107 42.059 0.001 0.000 0.960 20 L HN 0.125 nan 8.230 nan 0.000 0.458 21 D N -0.934 119.399 120.400 -0.111 0.000 2.162 21 D HA -0.073 4.567 4.640 0.000 0.000 0.203 21 D C 1.753 177.821 176.300 -0.388 0.000 0.967 21 D CA 1.313 55.114 54.000 -0.331 0.000 0.840 21 D CB 0.159 40.560 40.800 -0.664 0.000 0.972 21 D HN 0.268 nan 8.370 nan 0.000 0.482 22 F N -0.158 119.793 119.950 0.002 0.000 2.678 22 F HA 0.181 4.708 4.527 0.000 0.000 0.305 22 F C 0.782 176.580 175.800 -0.003 0.000 1.090 22 F CA -0.673 57.279 58.000 -0.079 0.000 1.272 22 F CB 0.068 38.895 39.000 -0.289 0.000 1.060 22 F HN -0.274 nan 8.300 nan 0.000 0.576 23 N N 1.364 120.148 118.700 0.140 0.000 2.518 23 N HA 0.081 4.821 4.740 0.000 0.000 0.283 23 N C 0.039 175.613 175.510 0.107 0.000 1.119 23 N CA 0.246 53.360 53.050 0.107 0.000 0.983 23 N CB 0.150 38.669 38.487 0.054 0.000 1.139 23 N HN 0.230 nan 8.380 nan 0.000 0.465 24 N N 1.922 120.681 118.700 0.099 0.000 2.708 24 N HA -0.300 4.440 4.740 0.000 0.000 0.255 24 N C -1.710 173.859 175.510 0.098 0.000 1.046 24 N CA 0.285 53.378 53.050 0.073 0.000 0.715 24 N CB -0.859 37.649 38.487 0.034 0.000 0.895 24 N HN 0.509 nan 8.380 nan 0.000 0.545 25 Y N 0.777 121.075 120.300 -0.003 0.000 2.350 25 Y HA 0.503 5.054 4.550 0.000 0.000 0.338 25 Y C 0.758 176.644 175.900 -0.023 0.000 0.961 25 Y CA 0.992 59.074 58.100 -0.030 0.000 1.100 25 Y CB 1.321 39.750 38.460 -0.052 0.000 1.179 25 Y HN 0.426 nan 8.280 nan 0.000 0.454 26 G N 2.892 111.516 108.800 -0.293 0.000 2.575 26 G HA2 -0.320 3.640 3.960 0.000 0.000 0.267 26 G HA3 -0.320 3.640 3.960 0.000 0.000 0.267 26 G C 0.686 175.537 174.900 -0.080 0.000 1.264 26 G CA -0.030 44.945 45.100 -0.208 0.000 0.935 26 G HN 0.905 nan 8.290 nan 0.000 0.568 27 c N -1.249 117.329 118.600 -0.037 0.000 2.563 27 c HA 0.392 4.962 4.570 0.000 0.000 0.268 27 c C 1.997 175.940 174.090 -0.246 0.000 1.365 27 c CA 1.417 57.668 56.329 -0.131 0.000 1.754 27 c CB -1.147 41.275 42.510 -0.148 0.000 1.932 27 c HN 0.493 nan 8.230 nan 0.000 0.536 28 Y N -1.352 118.981 120.300 0.055 0.000 2.526 28 Y HA 0.229 4.779 4.550 -0.000 0.000 0.265 28 Y C 1.436 177.408 175.900 0.119 0.000 1.092 28 Y CA -0.193 57.956 58.100 0.082 0.000 1.277 28 Y CB -0.055 38.458 38.460 0.088 0.000 1.228 28 Y HN 0.084 nan 8.280 nan 0.000 0.507 29 c N 2.482 121.247 118.600 0.276 0.000 2.383 29 c HA 0.688 5.258 4.570 0.000 0.000 0.350 29 c C 0.998 175.191 174.090 0.172 0.000 1.173 29 c CA 0.097 56.573 56.329 0.246 0.000 1.645 29 c CB -1.493 41.158 42.510 0.235 0.000 2.221 29 c HN 0.699 nan 8.230 nan 0.000 0.528 30 G N 2.743 111.634 108.800 0.152 0.000 2.354 30 G HA2 0.066 4.026 3.960 0.000 0.000 0.582 30 G HA3 0.066 4.026 3.960 0.000 0.000 0.582 30 G C -0.930 174.013 174.900 0.072 0.000 1.316 30 G CA -1.161 43.985 45.100 0.077 0.000 0.995 30 G HN 0.608 nan 8.290 nan 0.000 0.573 31 L N 1.539 122.780 121.223 0.030 0.000 2.615 31 L HA 0.329 4.669 4.340 0.000 0.000 0.284 31 L C 1.880 178.769 176.870 0.032 0.000 1.237 31 L CA 1.786 56.650 54.840 0.039 0.000 0.905 31 L CB -0.203 41.867 42.059 0.018 0.000 1.149 31 L HN 2.384 nan 8.230 nan 0.000 0.499 32 G N 2.959 111.789 108.800 0.050 0.000 2.578 32 G HA2 0.055 4.015 3.960 0.000 0.000 0.284 32 G HA3 0.055 4.015 3.960 0.000 0.000 0.284 32 G C 0.145 175.042 174.900 -0.005 0.000 1.283 32 G CA -0.235 44.879 45.100 0.022 0.000 0.944 32 G HN 1.585 nan 8.290 nan 0.000 0.558 33 G N -2.715 105.998 108.800 -0.145 0.000 2.312 33 G HA2 0.619 4.579 3.960 0.000 0.000 0.322 33 G HA3 0.619 4.579 3.960 0.000 0.000 0.322 33 G C -0.666 173.874 174.900 -0.599 0.000 1.645 33 G CA 1.098 45.882 45.100 -0.527 0.000 0.919 33 G HN 2.264 nan 8.290 nan 0.000 0.699 34 S N -0.125 115.082 115.700 -0.822 0.000 2.615 34 S HA 1.025 5.495 4.470 0.000 0.000 0.269 34 S C 0.508 174.938 174.600 -0.283 0.000 1.161 34 S CA 1.181 59.169 58.200 -0.353 0.000 0.817 34 S CB 1.279 64.373 63.200 -0.176 0.000 1.131 34 S HN 2.973 nan 8.310 nan 0.000 0.467 35 G N 1.240 110.036 108.800 -0.007 0.000 2.681 35 G HA2 -0.103 3.857 3.960 0.000 0.000 0.220 35 G HA3 -0.103 3.857 3.960 0.000 0.000 0.220 35 G C -0.498 174.516 174.900 0.189 0.000 1.353 35 G CA -0.225 44.903 45.100 0.045 0.000 0.872 35 G HN 1.165 nan 8.290 nan 0.000 0.557 36 T N 3.426 118.057 114.554 0.128 0.000 2.806 36 T HA 0.574 4.924 4.350 0.000 0.000 0.290 36 T C -2.116 172.687 174.700 0.172 0.000 0.966 36 T CA -0.392 61.789 62.100 0.135 0.000 1.060 36 T CB 1.494 70.397 68.868 0.059 0.000 0.927 36 T HN 0.541 nan 8.240 nan 0.000 0.485 37 P HA 0.016 nan 4.420 nan 0.000 0.265 37 P C 1.143 178.462 177.300 0.031 0.000 1.193 37 P CA -0.259 62.925 63.100 0.141 0.000 0.765 37 P CB 0.390 32.102 31.700 0.019 0.000 0.823 38 V N -0.706 119.177 119.914 -0.053 0.000 2.951 38 V HA 0.056 4.176 4.120 0.000 0.000 0.255 38 V C 0.458 176.490 176.094 -0.104 0.000 1.088 38 V CA 1.482 63.662 62.300 -0.200 0.000 1.109 38 V CB -1.055 30.403 31.823 -0.609 0.000 0.724 38 V HN 0.623 nan 8.190 nan 0.000 0.471 39 D N -2.623 117.774 120.400 -0.006 0.000 2.779 39 D HA 0.165 4.805 4.640 0.000 0.000 0.331 39 D C 0.048 176.403 176.300 0.093 0.000 1.331 39 D CA -0.153 53.902 54.000 0.092 0.000 0.866 39 D CB 0.151 41.081 40.800 0.216 0.000 1.409 39 D HN -0.127 nan 8.370 nan 0.000 0.486 40 D N -0.572 119.886 120.400 0.097 0.000 2.183 40 D HA -0.046 4.594 4.640 0.000 0.000 0.203 40 D C 1.862 178.217 176.300 0.092 0.000 0.969 40 D CA 0.503 54.550 54.000 0.079 0.000 0.842 40 D CB 0.068 40.911 40.800 0.072 0.000 0.957 40 D HN 0.216 nan 8.370 nan 0.000 0.484 41 L N 1.401 122.684 121.223 0.100 0.000 2.046 41 L HA -0.159 4.181 4.340 0.000 0.000 0.208 41 L C 1.641 178.552 176.870 0.069 0.000 1.077 41 L CA 1.851 56.708 54.840 0.028 0.000 0.747 41 L CB -0.719 41.234 42.059 -0.176 0.000 0.896 41 L HN -0.170 nan 8.230 nan 0.000 0.432 42 D N -0.720 119.783 120.400 0.171 0.000 2.144 42 D HA -0.218 4.422 4.640 0.000 0.000 0.200 42 D C 2.405 178.768 176.300 0.105 0.000 0.978 42 D CA 0.996 55.116 54.000 0.201 0.000 0.833 42 D CB 0.025 40.938 40.800 0.188 0.000 0.961 42 D HN 0.282 nan 8.370 nan 0.000 0.470 43 R N -0.628 119.902 120.500 0.051 0.000 2.115 43 R HA -0.066 4.274 4.340 0.000 0.000 0.230 43 R C 2.291 178.601 176.300 0.016 0.000 1.111 43 R CA 1.266 57.353 56.100 -0.021 0.000 0.976 43 R CB -0.356 29.940 30.300 -0.007 0.000 0.870 43 R HN 0.229 nan 8.270 nan 0.000 0.445 44 c N -0.631 118.033 118.600 0.106 0.000 2.432 44 c HA -0.130 4.440 4.570 0.000 0.000 0.277 44 c C 2.821 177.050 174.090 0.232 0.000 1.249 44 c CA 0.474 56.909 56.329 0.177 0.000 1.725 44 c CB -0.993 41.736 42.510 0.365 0.000 2.028 44 c HN 0.675 nan 8.230 nan 0.000 0.477 45 c N -0.046 118.731 118.600 0.295 0.000 2.413 45 c HA -0.184 4.387 4.570 0.000 0.000 0.276 45 c C 2.795 176.991 174.090 0.177 0.000 1.248 45 c CA 1.356 57.871 56.329 0.310 0.000 1.742 45 c CB -1.602 41.105 42.510 0.327 0.000 2.017 45 c HN 0.691 nan 8.230 nan 0.000 0.481 46 Q N 0.500 120.259 119.800 -0.067 0.000 2.061 46 Q HA -0.210 4.130 4.340 0.000 0.000 0.204 46 Q C 2.099 178.010 176.000 -0.149 0.000 0.984 46 Q CA 2.388 57.952 55.803 -0.400 0.000 0.846 46 Q CB -0.210 28.054 28.738 -0.789 0.000 0.902 46 Q HN 0.663 nan 8.270 nan 0.000 0.421 47 T N 0.253 114.762 114.554 -0.075 0.000 2.746 47 T HA -0.211 4.139 4.350 0.000 0.000 0.267 47 T C 1.582 176.284 174.700 0.003 0.000 1.039 47 T CA 1.414 63.494 62.100 -0.033 0.000 1.142 47 T CB -0.537 68.318 68.868 -0.023 0.000 0.866 47 T HN 0.471 nan 8.240 nan 0.000 0.444 48 H N 1.338 120.359 119.070 -0.081 0.000 2.352 48 H HA -0.128 4.428 4.556 0.000 0.000 0.299 48 H C 1.671 176.913 175.328 -0.143 0.000 1.097 48 H CA 1.792 57.748 56.048 -0.155 0.000 1.311 48 H CB -0.096 29.542 29.762 -0.206 0.000 1.377 48 H HN 0.246 nan 8.280 nan 0.000 0.504 49 D N 0.385 120.746 120.400 -0.066 0.000 2.123 49 D HA -0.141 4.499 4.640 0.000 0.000 0.196 49 D C 1.981 178.277 176.300 -0.007 0.000 0.992 49 D CA 0.825 54.797 54.000 -0.045 0.000 0.833 49 D CB -0.406 40.479 40.800 0.142 0.000 0.954 49 D HN 0.394 nan 8.370 nan 0.000 0.455 50 N N 0.010 118.711 118.700 0.002 0.000 2.166 50 N HA -0.119 4.621 4.740 0.000 0.000 0.186 50 N C 1.895 177.426 175.510 0.035 0.000 1.019 50 N CA 0.399 53.460 53.050 0.017 0.000 0.856 50 N CB -0.798 37.689 38.487 0.001 0.000 0.993 50 N HN 0.224 nan 8.380 nan 0.000 0.426 51 c N 0.393 119.006 118.600 0.022 0.000 2.413 51 c HA -0.139 4.431 4.570 0.000 0.000 0.276 51 c C 2.437 176.640 174.090 0.188 0.000 1.236 51 c CA 0.442 56.827 56.329 0.092 0.000 1.735 51 c CB -1.314 41.190 42.510 -0.010 0.000 2.031 51 c HN 0.375 nan 8.230 nan 0.000 0.474 52 Y N 1.356 121.530 120.300 -0.211 0.000 2.128 52 Y HA -0.151 4.400 4.550 0.000 0.000 0.284 52 Y C 2.485 178.305 175.900 -0.134 0.000 1.154 52 Y CA 1.873 59.837 58.100 -0.227 0.000 1.149 52 Y CB -0.632 37.602 38.460 -0.376 0.000 0.976 52 Y HN 0.394 nan 8.280 nan 0.000 0.505 53 K N -0.526 119.913 120.400 0.066 0.000 2.063 53 K HA -0.288 4.032 4.320 0.000 0.000 0.208 53 K C 2.148 178.721 176.600 -0.045 0.000 1.048 53 K CA 1.748 58.041 56.287 0.010 0.000 0.928 53 K CB -0.239 32.275 32.500 0.024 0.000 0.713 53 K HN 0.188 nan 8.250 nan 0.000 0.442 54 Q N 0.739 120.522 119.800 -0.028 0.000 2.050 54 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 54 Q C 1.936 177.726 176.000 -0.350 0.000 0.980 54 Q CA 1.976 57.719 55.803 -0.100 0.000 0.840 54 Q CB -0.306 28.481 28.738 0.082 0.000 0.898 54 Q HN 0.340 nan 8.270 nan 0.000 0.424 55 A N 0.231 122.821 122.820 -0.383 0.000 1.940 55 A HA -0.223 4.097 4.320 0.000 0.000 0.219 55 A C 1.922 179.268 177.584 -0.396 0.000 1.176 55 A CA 1.828 53.498 52.037 -0.612 0.000 0.631 55 A CB -0.451 18.335 19.000 -0.357 0.000 0.814 55 A HN 0.372 nan 8.150 nan 0.000 0.446 56 K N -0.136 120.113 120.400 -0.253 0.000 2.283 56 K HA -0.067 4.253 4.320 0.000 0.000 0.202 56 K C 1.702 178.206 176.600 -0.161 0.000 1.048 56 K CA 1.262 57.445 56.287 -0.175 0.000 0.948 56 K CB -0.051 32.383 32.500 -0.110 0.000 0.742 56 K HN 0.466 nan 8.250 nan 0.000 0.458 57 K N 0.153 120.440 120.400 -0.189 0.000 2.366 57 K HA -0.012 4.308 4.320 0.000 0.000 0.198 57 K C -0.227 176.264 176.600 -0.182 0.000 1.044 57 K CA 0.214 56.404 56.287 -0.161 0.000 0.973 57 K CB 0.095 32.506 32.500 -0.149 0.000 0.767 57 K HN -0.045 nan 8.250 nan 0.000 0.475 58 L N 1.944 123.016 121.223 -0.251 0.000 2.418 58 L HA -0.012 4.328 4.340 0.000 0.000 0.274 58 L C 0.643 177.424 176.870 -0.147 0.000 1.135 58 L CA 0.757 55.464 54.840 -0.221 0.000 0.870 58 L CB 0.757 42.640 42.059 -0.293 0.000 1.154 58 L HN 0.050 nan 8.230 nan 0.000 0.462 59 D N 0.308 120.644 120.400 -0.107 0.000 2.228 59 D HA -0.204 4.436 4.640 0.000 0.000 0.203 59 D C 2.032 178.290 176.300 -0.071 0.000 0.988 59 D CA 1.453 55.407 54.000 -0.077 0.000 0.864 59 D CB 0.261 41.026 40.800 -0.058 0.000 0.928 59 D HN 0.664 nan 8.370 nan 0.000 0.469 60 S N -0.868 114.785 115.700 -0.078 0.000 2.370 60 S HA -0.195 4.275 4.470 0.000 0.000 0.226 60 S C 1.973 176.530 174.600 -0.072 0.000 1.033 60 S CA 1.120 59.282 58.200 -0.064 0.000 1.011 60 S CB -0.433 62.732 63.200 -0.058 0.000 0.852 60 S HN 0.433 nan 8.310 nan 0.000 0.457 61 c N 1.484 120.019 118.600 -0.107 0.000 2.467 61 c HA 0.164 4.734 4.570 0.000 0.000 0.279 61 c C 2.455 176.496 174.090 -0.081 0.000 1.347 61 c CA 0.250 56.514 56.329 -0.107 0.000 1.748 61 c CB -0.941 41.471 42.510 -0.164 0.000 1.977 61 c HN 0.610 nan 8.230 nan 0.000 0.501 62 K N 0.752 121.104 120.400 -0.079 0.000 2.360 62 K HA -0.053 4.267 4.320 0.000 0.000 0.201 62 K C 1.202 177.778 176.600 -0.039 0.000 1.046 62 K CA 0.813 57.065 56.287 -0.057 0.000 0.945 62 K CB -0.169 32.297 32.500 -0.057 0.000 0.750 62 K HN 0.321 nan 8.250 nan 0.000 0.464 63 V N 2.347 122.239 119.914 -0.036 0.000 3.513 63 V HA 0.026 4.146 4.120 0.000 0.000 0.311 63 V C 0.363 176.448 176.094 -0.015 0.000 1.218 63 V CA 0.773 63.059 62.300 -0.023 0.000 1.266 63 V CB -1.110 30.700 31.823 -0.022 0.000 1.074 63 V HN 0.166 nan 8.190 nan 0.000 0.421 64 L N -2.092 119.121 121.223 -0.017 0.000 2.403 64 L HA 0.462 4.802 4.340 0.000 0.000 0.253 64 L C 0.608 177.477 176.870 -0.002 0.000 1.045 64 L CA -0.426 54.410 54.840 -0.007 0.000 0.845 64 L CB 2.008 44.062 42.059 -0.008 0.000 1.447 64 L HN -0.225 nan 8.230 nan 0.000 0.411 65 V N -0.727 119.193 119.914 0.011 0.000 3.565 65 V HA 0.106 4.226 4.120 0.000 0.000 0.260 65 V C 0.501 176.610 176.094 0.025 0.000 1.231 65 V CA 0.520 62.831 62.300 0.017 0.000 1.100 65 V CB 0.123 31.960 31.823 0.024 0.000 0.807 65 V HN 0.665 nan 8.190 nan 0.000 0.454 66 D N 1.667 122.084 120.400 0.028 0.000 2.371 66 D HA 0.044 4.684 4.640 0.000 0.000 0.242 66 D C 0.138 176.470 176.300 0.054 0.000 1.218 66 D CA 0.098 54.127 54.000 0.048 0.000 0.945 66 D CB 0.401 41.233 40.800 0.053 0.000 1.137 66 D HN 0.526 nan 8.370 nan 0.000 0.464 67 N N 0.616 119.365 118.700 0.083 0.000 2.513 67 N HA 0.010 4.750 4.740 0.000 0.000 0.268 67 N C -1.768 173.820 175.510 0.130 0.000 1.180 67 N CA -0.934 52.183 53.050 0.112 0.000 0.948 67 N CB 0.934 39.503 38.487 0.136 0.000 1.083 67 N HN -0.018 nan 8.380 nan 0.000 0.455 68 P HA -0.241 nan 4.420 nan 0.000 0.218 68 P C 0.236 177.552 177.300 0.027 0.000 1.152 68 P CA 1.671 64.780 63.100 0.014 0.000 0.857 68 P CB -0.212 31.518 31.700 0.050 0.000 0.787 69 Y N 0.021 120.443 120.300 0.204 0.000 2.506 69 Y HA 0.041 4.591 4.550 0.000 0.000 0.335 69 Y C 1.171 177.136 175.900 0.108 0.000 1.218 69 Y CA 0.740 58.958 58.100 0.197 0.000 1.260 69 Y CB -0.749 37.800 38.460 0.148 0.000 1.085 69 Y HN -0.025 nan 8.280 nan 0.000 0.495 70 T N -2.127 112.543 114.554 0.193 0.000 3.231 70 T HA 0.025 4.375 4.350 0.000 0.000 0.292 70 T C 0.193 174.969 174.700 0.127 0.000 1.001 70 T CA -0.440 61.756 62.100 0.161 0.000 0.920 70 T CB -0.328 68.624 68.868 0.140 0.000 1.140 70 T HN 0.161 nan 8.240 nan 0.000 0.525 71 N N 3.067 121.831 118.700 0.106 0.000 2.895 71 N HA 0.086 4.826 4.740 0.000 0.000 0.277 71 N C -0.646 174.992 175.510 0.212 0.000 1.185 71 N CA -0.225 52.884 53.050 0.097 0.000 1.106 71 N CB -0.193 38.296 38.487 0.002 0.000 1.422 71 N HN -0.025 nan 8.380 nan 0.000 0.521 72 N N 2.191 120.988 118.700 0.162 0.000 2.452 72 N HA 0.076 4.816 4.740 0.000 0.000 0.266 72 N C -0.737 174.848 175.510 0.124 0.000 1.209 72 N CA 0.197 53.308 53.050 0.102 0.000 0.929 72 N CB 0.178 38.705 38.487 0.067 0.000 1.063 72 N HN 0.513 nan 8.380 nan 0.000 0.472 73 Y N -1.131 119.242 120.300 0.121 0.000 2.876 73 Y HA 0.780 5.330 4.550 0.000 0.000 0.318 73 Y C -0.178 175.812 175.900 0.151 0.000 1.275 73 Y CA -1.367 56.799 58.100 0.111 0.000 1.144 73 Y CB 0.636 39.154 38.460 0.097 0.000 1.376 73 Y HN 0.162 nan 8.280 nan 0.000 0.589 74 S N 0.085 115.950 115.700 0.275 0.000 2.526 74 S HA 0.667 5.137 4.470 0.000 0.000 0.293 74 S C -1.821 172.978 174.600 0.331 0.000 1.092 74 S CA -0.721 57.572 58.200 0.155 0.000 0.980 74 S CB 1.284 64.531 63.200 0.078 0.000 1.048 74 S HN 0.769 nan 8.310 nan 0.000 0.483 75 Y N -0.670 119.707 120.300 0.129 0.000 2.656 75 Y HA 0.793 5.343 4.550 0.000 0.000 0.334 75 Y C -0.849 175.100 175.900 0.081 0.000 1.179 75 Y CA -1.255 56.932 58.100 0.146 0.000 1.050 75 Y CB 0.546 39.153 38.460 0.244 0.000 1.308 75 Y HN 0.587 nan 8.280 nan 0.000 0.456 76 S N 0.800 116.412 115.700 -0.146 0.000 2.566 76 S HA 0.651 5.121 4.470 0.000 0.000 0.298 76 S C -1.208 173.414 174.600 0.036 0.000 1.083 76 S CA -0.713 57.365 58.200 -0.203 0.000 0.978 76 S CB 1.479 64.635 63.200 -0.073 0.000 1.073 76 S HN 1.249 nan 8.310 nan 0.000 0.491 77 c N 2.436 121.050 118.600 0.024 0.000 2.281 77 c HA 0.826 5.396 4.570 0.000 0.000 0.325 77 c C 0.012 174.133 174.090 0.053 0.000 1.282 77 c CA -0.047 56.359 56.329 0.127 0.000 1.640 77 c CB -0.002 42.610 42.510 0.169 0.000 2.288 77 c HN 0.926 nan 8.230 nan 0.000 0.507 78 S N 5.464 121.195 115.700 0.051 0.000 2.672 78 S HA 0.450 4.920 4.470 0.000 0.000 0.291 78 S C -0.287 174.332 174.600 0.032 0.000 1.145 78 S CA -0.353 57.865 58.200 0.030 0.000 1.013 78 S CB 0.216 63.428 63.200 0.022 0.000 1.017 78 S HN 0.962 nan 8.310 nan 0.000 0.487 79 N N 4.031 122.747 118.700 0.026 0.000 2.727 79 N HA -0.167 4.573 4.740 0.000 0.000 0.249 79 N C -0.255 175.272 175.510 0.029 0.000 1.048 79 N CA 1.126 54.190 53.050 0.024 0.000 0.714 79 N CB -1.443 37.056 38.487 0.019 0.000 0.959 79 N HN 0.878 nan 8.380 nan 0.000 0.544 80 N N -2.335 116.387 118.700 0.037 0.000 2.753 80 N HA -0.234 4.506 4.740 0.000 0.000 0.251 80 N C -0.181 175.355 175.510 0.043 0.000 1.097 80 N CA 1.529 54.603 53.050 0.041 0.000 0.786 80 N CB -0.518 37.988 38.487 0.031 0.000 1.137 80 N HN 0.681 nan 8.380 nan 0.000 0.566 81 E N 0.504 120.733 120.200 0.048 0.000 2.195 81 E HA 0.608 4.958 4.350 0.000 0.000 0.271 81 E C -0.389 176.260 176.600 0.082 0.000 0.923 81 E CA -0.597 55.834 56.400 0.050 0.000 0.790 81 E CB 1.131 30.852 29.700 0.036 0.000 1.155 81 E HN 0.187 nan 8.360 nan 0.000 0.402 82 I N 2.804 123.426 120.570 0.088 0.000 2.353 82 I HA 0.312 4.482 4.170 0.000 0.000 0.293 82 I C -0.278 175.910 176.117 0.119 0.000 0.992 82 I CA -0.340 61.048 61.300 0.147 0.000 1.268 82 I CB 1.714 39.773 38.000 0.098 0.000 1.387 82 I HN 0.347 nan 8.210 nan 0.000 0.478 83 T N 4.905 119.555 114.554 0.161 0.000 2.809 83 T HA 0.281 4.631 4.350 0.000 0.000 0.284 83 T C -0.411 174.393 174.700 0.173 0.000 0.992 83 T CA -0.358 61.812 62.100 0.118 0.000 0.957 83 T CB 0.821 69.736 68.868 0.078 0.000 0.942 83 T HN 0.508 nan 8.240 nan 0.000 0.439 84 c N 2.719 121.399 118.600 0.133 0.000 2.601 84 c HA 0.566 5.136 4.570 0.000 0.000 0.409 84 c C 1.365 175.521 174.090 0.110 0.000 1.293 84 c CA -0.338 56.080 56.329 0.148 0.000 2.101 84 c CB 0.357 42.895 42.510 0.046 0.000 2.639 84 c HN 0.900 nan 8.230 nan 0.000 0.592 85 S N 1.191 116.972 115.700 0.135 0.000 2.586 85 S HA 0.208 4.678 4.470 0.000 0.000 0.274 85 S C 1.215 175.854 174.600 0.064 0.000 1.281 85 S CA -0.261 57.992 58.200 0.089 0.000 1.035 85 S CB 0.861 64.117 63.200 0.092 0.000 0.962 85 S HN 0.936 nan 8.310 nan 0.000 0.512 86 S N 2.875 118.600 115.700 0.043 0.000 2.515 86 S HA -0.014 4.457 4.470 0.000 0.000 0.231 86 S C 1.170 175.792 174.600 0.035 0.000 0.987 86 S CA 0.618 58.838 58.200 0.032 0.000 0.936 86 S CB -0.371 62.842 63.200 0.022 0.000 0.766 86 S HN 0.762 nan 8.310 nan 0.000 0.528 87 E N 1.962 122.187 120.200 0.042 0.000 2.409 87 E HA 0.112 4.462 4.350 0.000 0.000 0.198 87 E C -0.139 176.494 176.600 0.055 0.000 1.024 87 E CA 0.088 56.514 56.400 0.042 0.000 0.861 87 E CB -0.390 29.333 29.700 0.039 0.000 0.788 87 E HN 0.715 nan 8.360 nan 0.000 0.521 88 N N 1.135 119.877 118.700 0.070 0.000 2.520 88 N HA 0.057 4.797 4.740 0.000 0.000 0.273 88 N C -0.135 175.407 175.510 0.053 0.000 1.155 88 N CA -0.497 52.602 53.050 0.082 0.000 0.967 88 N CB 0.576 39.123 38.487 0.101 0.000 1.092 88 N HN 0.031 nan 8.380 nan 0.000 0.457 89 N N 0.855 119.584 118.700 0.048 0.000 2.322 89 N HA 0.085 4.825 4.740 0.000 0.000 0.270 89 N C 1.102 176.628 175.510 0.028 0.000 1.286 89 N CA -0.250 52.818 53.050 0.031 0.000 0.948 89 N CB 0.139 38.640 38.487 0.024 0.000 1.164 89 N HN 0.593 nan 8.380 nan 0.000 0.551 90 A N 0.070 122.900 122.820 0.016 0.000 1.883 90 A HA -0.178 4.142 4.320 0.000 0.000 0.217 90 A C 2.527 180.127 177.584 0.026 0.000 1.186 90 A CA 1.787 53.835 52.037 0.019 0.000 0.624 90 A CB -1.235 17.766 19.000 0.001 0.000 0.822 90 A HN 0.763 nan 8.150 nan 0.000 0.444 91 c N -0.108 118.487 118.600 -0.007 0.000 2.413 91 c HA -0.153 4.417 4.570 0.000 0.000 0.277 91 c C 2.611 176.696 174.090 -0.008 0.000 1.228 91 c CA 1.740 58.050 56.329 -0.032 0.000 1.731 91 c CB -1.471 41.006 42.510 -0.055 0.000 2.042 91 c HN 0.712 nan 8.230 nan 0.000 0.468 92 E N 0.446 120.653 120.200 0.012 0.000 2.118 92 E HA -0.167 4.183 4.350 0.000 0.000 0.195 92 E C 2.365 178.937 176.600 -0.047 0.000 0.992 92 E CA 1.455 57.876 56.400 0.035 0.000 0.804 92 E CB -0.290 29.489 29.700 0.132 0.000 0.741 92 E HN 0.775 nan 8.360 nan 0.000 0.458 93 A N 0.626 123.441 122.820 -0.009 0.000 1.929 93 A HA -0.139 4.181 4.320 0.000 0.000 0.216 93 A C 1.917 179.443 177.584 -0.098 0.000 1.176 93 A CA 0.764 52.775 52.037 -0.043 0.000 0.628 93 A CB -0.543 18.459 19.000 0.003 0.000 0.816 93 A HN 0.287 nan 8.150 nan 0.000 0.444 94 F N 0.736 120.585 119.950 -0.167 0.000 2.113 94 F HA -0.131 4.396 4.527 0.000 0.000 0.297 94 F C 1.995 177.634 175.800 -0.268 0.000 1.103 94 F CA 1.438 59.326 58.000 -0.187 0.000 1.248 94 F CB -0.035 38.863 39.000 -0.169 0.000 0.999 94 F HN 0.116 nan 8.300 nan 0.000 0.475 95 I N -0.336 120.163 120.570 -0.119 0.000 2.286 95 I HA -0.328 3.842 4.170 0.000 0.000 0.248 95 I C 2.884 178.674 176.117 -0.545 0.000 1.115 95 I CA 1.161 62.245 61.300 -0.360 0.000 1.392 95 I CB -1.945 35.811 38.000 -0.407 0.000 1.065 95 I HN 0.383 nan 8.210 nan 0.000 0.418 96 c N 1.243 119.414 118.600 -0.714 0.000 2.413 96 c HA -0.229 4.341 4.570 0.000 0.000 0.276 96 c C 2.779 176.611 174.090 -0.429 0.000 1.248 96 c CA 1.804 57.636 56.329 -0.828 0.000 1.742 96 c CB -1.334 40.859 42.510 -0.529 0.000 2.017 96 c HN 0.592 nan 8.230 nan 0.000 0.481 97 N N -0.458 118.024 118.700 -0.363 0.000 2.142 97 N HA -0.107 4.633 4.740 0.000 0.000 0.186 97 N C 1.738 177.062 175.510 -0.309 0.000 1.023 97 N CA 2.321 55.179 53.050 -0.319 0.000 0.852 97 N CB -0.528 37.727 38.487 -0.387 0.000 0.998 97 N HN 0.608 nan 8.380 nan 0.000 0.424 98 c N 0.438 118.828 118.600 -0.350 0.000 2.398 98 c HA -0.062 4.508 4.570 0.000 0.000 0.276 98 c C 2.393 176.407 174.090 -0.126 0.000 1.222 98 c CA 0.749 56.955 56.329 -0.206 0.000 1.746 98 c CB -1.475 40.975 42.510 -0.099 0.000 2.039 98 c HN 0.565 nan 8.230 nan 0.000 0.470 99 N N 0.333 118.919 118.700 -0.190 0.000 2.142 99 N HA -0.099 4.641 4.740 0.000 0.000 0.186 99 N C 1.849 177.278 175.510 -0.134 0.000 1.023 99 N CA 0.940 53.831 53.050 -0.266 0.000 0.852 99 N CB -0.622 37.785 38.487 -0.134 0.000 0.998 99 N HN 0.569 nan 8.380 nan 0.000 0.424 100 R N 0.944 121.357 120.500 -0.145 0.000 2.083 100 R HA -0.053 4.287 4.340 0.000 0.000 0.237 100 R C 1.401 177.622 176.300 -0.131 0.000 1.137 100 R CA 1.412 57.443 56.100 -0.114 0.000 0.951 100 R CB -0.060 30.179 30.300 -0.103 0.000 0.851 100 R HN 0.147 nan 8.270 nan 0.000 0.434 101 N N 0.455 119.065 118.700 -0.150 0.000 2.104 101 N HA -0.152 4.589 4.740 0.000 0.000 0.190 101 N C 1.525 176.921 175.510 -0.189 0.000 1.024 101 N CA 1.696 54.660 53.050 -0.145 0.000 0.853 101 N CB -0.405 38.001 38.487 -0.135 0.000 1.008 101 N HN 0.364 nan 8.380 nan 0.000 0.424 102 A N 0.582 123.243 122.820 -0.264 0.000 1.929 102 A HA 0.154 4.474 4.320 0.000 0.000 0.216 102 A C 2.307 179.438 177.584 -0.756 0.000 1.176 102 A CA 1.612 53.351 52.037 -0.497 0.000 0.628 102 A CB -0.767 17.828 19.000 -0.676 0.000 0.816 102 A HN 0.293 nan 8.150 nan 0.000 0.444 103 A N 0.104 122.663 122.820 -0.435 0.000 1.933 103 A HA -0.092 4.228 4.320 0.000 0.000 0.218 103 A C 2.089 179.511 177.584 -0.269 0.000 1.175 103 A CA 1.567 53.350 52.037 -0.424 0.000 0.628 103 A CB -0.588 18.297 19.000 -0.190 0.000 0.814 103 A HN 0.502 nan 8.150 nan 0.000 0.444 104 I N -1.188 119.274 120.570 -0.180 0.000 2.252 104 I HA -0.255 3.915 4.170 0.000 0.000 0.245 104 I C 2.670 178.747 176.117 -0.065 0.000 1.102 104 I CA 1.041 62.286 61.300 -0.092 0.000 1.385 104 I CB -0.458 37.501 38.000 -0.069 0.000 1.064 104 I HN 0.539 nan 8.210 nan 0.000 0.414 105 c N 1.032 119.574 118.600 -0.097 0.000 2.432 105 c HA -0.212 4.358 4.570 0.000 0.000 0.277 105 c C 2.864 177.027 174.090 0.122 0.000 1.249 105 c CA 0.674 57.002 56.329 -0.000 0.000 1.725 105 c CB -1.034 41.468 42.510 -0.013 0.000 2.028 105 c HN 0.428 nan 8.230 nan 0.000 0.477 106 F N 2.249 122.125 119.950 -0.124 0.000 2.120 106 F HA -0.111 4.416 4.527 0.000 0.000 0.300 106 F C 2.895 178.650 175.800 -0.076 0.000 1.095 106 F CA 1.822 59.709 58.000 -0.189 0.000 1.249 106 F CB -1.614 37.065 39.000 -0.535 0.000 0.995 106 F HN 0.434 nan 8.300 nan 0.000 0.480 107 S N -0.841 114.929 115.700 0.117 0.000 2.481 107 S HA -0.079 4.391 4.470 0.000 0.000 0.231 107 S C 1.573 176.224 174.600 0.084 0.000 0.996 107 S CA 0.606 58.860 58.200 0.089 0.000 0.942 107 S CB -0.173 63.051 63.200 0.041 0.000 0.768 107 S HN 0.207 nan 8.310 nan 0.000 0.520 108 K N 1.305 121.754 120.400 0.081 0.000 2.353 108 K HA 0.317 4.637 4.320 0.000 0.000 0.195 108 K C 0.666 177.314 176.600 0.079 0.000 1.031 108 K CA 0.259 56.585 56.287 0.065 0.000 1.079 108 K CB 0.765 33.292 32.500 0.044 0.000 0.857 108 K HN 0.551 nan 8.250 nan 0.000 0.535 109 V N -0.025 119.952 119.914 0.106 0.000 2.850 109 V HA 0.560 4.680 4.120 0.000 0.000 0.315 109 V C -2.667 173.499 176.094 0.119 0.000 1.064 109 V CA -2.610 59.752 62.300 0.103 0.000 0.979 109 V CB 1.106 32.993 31.823 0.106 0.000 1.039 109 V HN -0.145 nan 8.190 nan 0.000 0.452 110 P HA 0.280 nan 4.420 nan 0.000 0.271 110 P C -1.557 175.836 177.300 0.154 0.000 1.218 110 P CA 0.116 63.290 63.100 0.124 0.000 0.780 110 P CB 0.127 31.883 31.700 0.095 0.000 0.901 111 Y N 2.437 122.770 120.300 0.055 0.000 2.331 111 Y HA 0.388 4.938 4.550 0.000 0.000 0.338 111 Y C -0.379 175.583 175.900 0.103 0.000 0.992 111 Y CA -0.451 57.674 58.100 0.041 0.000 1.121 111 Y CB 0.929 39.368 38.460 -0.036 0.000 1.184 111 Y HN 0.269 nan 8.280 nan 0.000 0.469 112 N N 7.001 125.585 118.700 -0.192 0.000 2.524 112 N HA 0.094 4.834 4.740 0.000 0.000 0.261 112 N C 0.416 175.800 175.510 -0.209 0.000 0.998 112 N CA -0.496 52.484 53.050 -0.116 0.000 0.915 112 N CB 1.688 40.072 38.487 -0.173 0.000 1.187 112 N HN 0.734 nan 8.380 nan 0.000 0.507 113 K N 1.651 122.015 120.400 -0.061 0.000 2.218 113 K HA -0.180 4.140 4.320 0.000 0.000 0.205 113 K C 0.446 176.967 176.600 -0.132 0.000 1.046 113 K CA 1.476 57.757 56.287 -0.012 0.000 0.933 113 K CB 0.092 32.630 32.500 0.063 0.000 0.728 113 K HN 0.289 nan 8.250 nan 0.000 0.454 114 E N 1.016 121.080 120.200 -0.227 0.000 2.160 114 E HA -0.151 4.199 4.350 0.000 0.000 0.195 114 E C 1.556 177.998 176.600 -0.264 0.000 0.991 114 E CA 1.460 57.699 56.400 -0.268 0.000 0.810 114 E CB -0.360 29.111 29.700 -0.383 0.000 0.742 114 E HN 0.690 nan 8.360 nan 0.000 0.466 115 H N -0.907 117.926 119.070 -0.394 0.000 2.539 115 H HA 0.136 4.692 4.556 0.000 0.000 0.269 115 H C 0.390 175.251 175.328 -0.779 0.000 0.980 115 H CA -0.430 55.241 56.048 -0.628 0.000 1.152 115 H CB 0.388 29.624 29.762 -0.878 0.000 1.407 115 H HN -0.177 nan 8.280 nan 0.000 0.564 116 K N 1.447 121.597 120.400 -0.417 0.000 2.368 116 K HA -0.021 4.299 4.320 0.000 0.000 0.282 116 K C -0.231 176.300 176.600 -0.114 0.000 1.035 116 K CA -0.097 56.074 56.287 -0.194 0.000 0.973 116 K CB -0.079 32.426 32.500 0.008 0.000 0.957 116 K HN 0.226 nan 8.250 nan 0.000 0.474 117 N N 2.001 120.657 118.700 -0.073 0.000 2.716 117 N HA -0.220 4.520 4.740 0.000 0.000 0.250 117 N C -0.693 174.776 175.510 -0.069 0.000 1.033 117 N CA 0.302 53.322 53.050 -0.050 0.000 0.727 117 N CB -0.652 37.821 38.487 -0.025 0.000 0.950 117 N HN 0.421 nan 8.380 nan 0.000 0.541 118 L N 1.100 122.260 121.223 -0.106 0.000 2.513 118 L HA 0.033 4.373 4.340 0.000 0.000 0.272 118 L C -0.011 176.818 176.870 -0.069 0.000 1.187 118 L CA 0.608 55.391 54.840 -0.095 0.000 0.895 118 L CB 0.154 42.125 42.059 -0.145 0.000 1.147 118 L HN 0.202 nan 8.230 nan 0.000 0.483 119 D N 4.684 125.054 120.400 -0.051 0.000 2.433 119 D HA -0.062 4.578 4.640 0.000 0.000 0.274 119 D C 0.933 177.204 176.300 -0.049 0.000 1.344 119 D CA 0.428 54.403 54.000 -0.043 0.000 0.989 119 D CB 0.422 41.203 40.800 -0.032 0.000 1.116 119 D HN 0.314 nan 8.370 nan 0.000 0.533 120 K N 1.469 121.838 120.400 -0.052 0.000 2.641 120 K HA -0.135 4.185 4.320 0.000 0.000 0.195 120 K C 0.214 176.786 176.600 -0.046 0.000 1.041 120 K CA 0.611 56.864 56.287 -0.056 0.000 0.937 120 K CB -0.033 32.433 32.500 -0.056 0.000 0.779 120 K HN 0.281 nan 8.250 nan 0.000 0.492 121 K N 1.395 121.773 120.400 -0.037 0.000 2.307 121 K HA 0.085 4.405 4.320 0.000 0.000 0.240 121 K C -0.990 175.594 176.600 -0.027 0.000 1.214 121 K CA -0.095 56.175 56.287 -0.029 0.000 1.149 121 K CB -0.589 31.897 32.500 -0.023 0.000 1.668 121 K HN 0.270 nan 8.250 nan 0.000 0.314 122 N N 1.064 119.745 118.700 -0.032 0.000 3.685 122 N HA -0.125 4.615 4.740 0.000 0.000 0.263 122 N C -1.221 174.265 175.510 -0.041 0.000 1.388 122 N CA -0.459 52.573 53.050 -0.030 0.000 1.420 122 N CB -0.709 37.766 38.487 -0.021 0.000 1.131 122 N HN 0.314 nan 8.380 nan 0.000 0.533 123 c N 0.000 118.570 118.600 -0.050 0.000 2.653 123 c HA 0.000 4.570 4.570 0.000 0.000 0.325 123 c CA 0.000 56.294 56.329 -0.058 0.000 1.963 123 c CB 0.000 42.446 42.510 -0.107 0.000 2.134 123 c HN 0.000 nan 8.230 nan 0.000 0.568