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 1vl9_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALWQFNGMIK cKIPSSEPLL DFNNYGcYcG LGGSGTPVDD LDRccQTHDN DATA SEQUENCE cYMQAMKLDS cKVLVDNPYT NNYSYScSNN EITcSSENNA cEAFIcNcDR DATA SEQUENCE NAAIcFSKVP YNKEHKNLDK MNc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.544 177.584 -0.067 0.000 1.274 1 A CA 0.000 51.936 52.037 -0.168 0.000 0.836 1 A CB 0.000 18.884 19.000 -0.194 0.000 0.831 2 L N -0.186 120.972 121.223 -0.109 0.000 2.079 2 L HA -0.043 4.304 4.340 0.012 0.000 0.210 2 L C 1.790 178.757 176.870 0.161 0.000 1.081 2 L CA 2.574 57.430 54.840 0.027 0.000 0.752 2 L CB -0.639 41.295 42.059 -0.208 0.000 0.896 2 L HN 0.804 nan 8.230 nan 0.000 0.433 3 W N -1.538 119.835 121.300 0.121 0.000 2.800 3 W HA -0.041 4.635 4.660 0.027 0.000 0.249 3 W C 2.284 178.855 176.519 0.087 0.000 1.294 3 W CA -0.252 57.151 57.345 0.097 0.000 1.402 3 W CB -0.131 29.374 29.460 0.074 0.000 1.126 3 W HN 0.166 nan 8.180 nan 0.000 0.652 4 Q N -0.195 119.709 119.800 0.174 0.000 2.096 4 Q HA -0.111 4.236 4.340 0.012 0.000 0.197 4 Q C 2.019 178.065 176.000 0.077 0.000 0.964 4 Q CA 1.101 56.942 55.803 0.064 0.000 0.838 4 Q CB -0.843 27.724 28.738 -0.285 0.000 0.906 4 Q HN 0.244 nan 8.270 nan 0.000 0.444 5 F N 1.781 121.737 119.950 0.010 0.000 2.126 5 F HA -0.210 4.327 4.527 0.017 0.000 0.299 5 F C 1.871 177.690 175.800 0.032 0.000 1.096 5 F CA 1.484 59.495 58.000 0.018 0.000 1.255 5 F CB -0.693 38.366 39.000 0.098 0.000 0.997 5 F HN 0.232 nan 8.300 nan 0.000 0.479 6 N N 0.504 119.268 118.700 0.107 0.000 2.061 6 N HA -0.179 4.568 4.740 0.012 0.000 0.193 6 N C 2.136 177.679 175.510 0.055 0.000 1.030 6 N CA 1.725 54.800 53.050 0.042 0.000 0.856 6 N CB -0.724 37.884 38.487 0.201 0.000 1.023 6 N HN 0.436 nan 8.380 nan 0.000 0.424 7 G N 1.221 110.100 108.800 0.131 0.000 2.440 7 G HA2 -0.213 3.754 3.960 0.012 0.000 0.218 7 G HA3 -0.213 3.754 3.960 0.012 0.000 0.218 7 G C 1.738 176.724 174.900 0.144 0.000 1.154 7 G CA 0.688 45.901 45.100 0.187 0.000 0.767 7 G HN 0.296 nan 8.290 nan 0.000 0.552 8 M N -0.071 119.531 119.600 0.003 0.000 2.108 8 M HA 0.005 4.492 4.480 0.012 0.000 0.261 8 M C 2.592 178.881 176.300 -0.019 0.000 1.066 8 M CA 1.284 56.567 55.300 -0.029 0.000 1.107 8 M CB -0.390 32.154 32.600 -0.094 0.000 1.356 8 M HN 0.213 nan 8.290 nan 0.000 0.406 9 I N -0.283 120.232 120.570 -0.093 0.000 2.252 9 I HA -0.269 3.908 4.170 0.012 0.000 0.245 9 I C 2.405 178.531 176.117 0.014 0.000 1.102 9 I CA 1.173 62.412 61.300 -0.101 0.000 1.385 9 I CB -0.377 37.503 38.000 -0.199 0.000 1.064 9 I HN 0.196 nan 8.210 nan 0.000 0.414 10 K N 0.319 120.743 120.400 0.039 0.000 2.147 10 K HA -0.194 4.133 4.320 0.012 0.000 0.205 10 K C 2.288 178.927 176.600 0.065 0.000 1.049 10 K CA 1.200 57.524 56.287 0.061 0.000 0.936 10 K CB -0.433 32.107 32.500 0.065 0.000 0.722 10 K HN 0.408 nan 8.250 nan 0.000 0.446 11 c N 0.930 119.579 118.600 0.082 0.000 2.413 11 c HA -0.113 4.464 4.570 0.012 0.000 0.277 11 c C 2.115 176.241 174.090 0.059 0.000 1.228 11 c CA 1.131 57.513 56.329 0.089 0.000 1.731 11 c CB -0.506 42.088 42.510 0.139 0.000 2.042 11 c HN 0.368 nan 8.230 nan 0.000 0.468 12 K N 0.454 120.880 120.400 0.044 0.000 2.167 12 K HA 0.226 4.553 4.320 0.012 0.000 0.203 12 K C 0.695 177.321 176.600 0.044 0.000 1.052 12 K CA 1.017 57.324 56.287 0.033 0.000 0.956 12 K CB -0.144 32.361 32.500 0.009 0.000 0.735 12 K HN 0.595 nan 8.250 nan 0.000 0.451 13 I N 2.252 122.855 120.570 0.056 0.000 2.871 13 I HA 0.116 4.293 4.170 0.012 0.000 0.284 13 I C -1.997 174.154 176.117 0.057 0.000 1.390 13 I CA -1.438 59.904 61.300 0.070 0.000 0.958 13 I CB 1.783 39.859 38.000 0.127 0.000 1.618 13 I HN -0.214 nan 8.210 nan 0.000 0.595 14 P HA -0.144 nan 4.420 nan 0.000 0.222 14 P C 1.379 178.688 177.300 0.015 0.000 1.147 14 P CA 1.236 64.353 63.100 0.030 0.000 0.790 14 P CB 0.158 31.873 31.700 0.025 0.000 0.780 15 S N -1.433 114.271 115.700 0.007 0.000 2.603 15 S HA 0.045 4.522 4.470 0.012 0.000 0.220 15 S C 1.056 175.632 174.600 -0.041 0.000 0.967 15 S CA -0.226 57.963 58.200 -0.018 0.000 0.920 15 S CB -1.022 62.163 63.200 -0.025 0.000 0.773 15 S HN 0.245 nan 8.310 nan 0.000 0.529 16 S N 1.227 116.917 115.700 -0.016 0.000 2.632 16 S HA 0.426 4.903 4.470 0.012 0.000 0.267 16 S C -0.357 174.218 174.600 -0.042 0.000 1.276 16 S CA -0.683 57.489 58.200 -0.048 0.000 0.998 16 S CB 0.593 63.847 63.200 0.090 0.000 0.953 16 S HN 0.244 nan 8.310 nan 0.000 0.547 17 E N 1.259 121.403 120.200 -0.093 0.000 2.489 17 E HA 0.279 4.636 4.350 0.012 0.000 0.232 17 E C -2.168 174.414 176.600 -0.030 0.000 0.990 17 E CA -2.087 54.280 56.400 -0.055 0.000 0.768 17 E CB 1.165 30.819 29.700 -0.076 0.000 1.270 17 E HN 0.417 nan 8.360 nan 0.000 0.423 18 P HA -0.081 nan 4.420 nan 0.000 0.217 18 P C 1.229 178.628 177.300 0.164 0.000 1.150 18 P CA 0.867 64.087 63.100 0.200 0.000 0.832 18 P CB 0.335 32.122 31.700 0.144 0.000 0.787 19 L N -2.123 119.172 121.223 0.120 0.000 2.552 19 L HA -0.026 4.321 4.340 0.012 0.000 0.227 19 L C 2.028 178.957 176.870 0.098 0.000 1.146 19 L CA 0.349 55.277 54.840 0.148 0.000 0.858 19 L CB -0.456 41.718 42.059 0.191 0.000 0.969 19 L HN 0.033 nan 8.230 nan 0.000 0.451 20 L N -0.760 120.482 121.223 0.032 0.000 2.265 20 L HA 0.083 4.430 4.340 0.012 0.000 0.195 20 L C 1.894 178.726 176.870 -0.063 0.000 1.083 20 L CA 1.542 56.377 54.840 -0.007 0.000 0.798 20 L CB -0.356 41.683 42.059 -0.033 0.000 0.989 20 L HN 0.004 nan 8.230 nan 0.000 0.472 21 D N -0.254 120.010 120.400 -0.226 0.000 2.144 21 D HA -0.140 4.507 4.640 0.012 0.000 0.199 21 D C 1.351 177.369 176.300 -0.469 0.000 0.984 21 D CA 1.614 55.325 54.000 -0.482 0.000 0.834 21 D CB -0.055 40.130 40.800 -1.025 0.000 0.955 21 D HN 0.354 nan 8.370 nan 0.000 0.465 22 F N -0.040 119.893 119.950 -0.028 0.000 2.668 22 F HA 0.245 4.779 4.527 0.011 0.000 0.297 22 F C 0.510 176.320 175.800 0.016 0.000 1.124 22 F CA -0.729 57.197 58.000 -0.123 0.000 1.353 22 F CB -0.276 38.543 39.000 -0.301 0.000 0.992 22 F HN -0.276 nan 8.300 nan 0.000 0.524 23 N N 0.672 119.477 118.700 0.174 0.000 2.361 23 N HA 0.241 4.988 4.740 0.012 0.000 0.302 23 N C -0.135 175.476 175.510 0.169 0.000 1.074 23 N CA -0.315 52.843 53.050 0.179 0.000 0.850 23 N CB 0.658 39.236 38.487 0.152 0.000 1.228 23 N HN 0.012 nan 8.380 nan 0.000 0.491 24 N N 1.600 120.397 118.700 0.162 0.000 2.696 24 N HA -0.276 4.472 4.740 0.012 0.000 0.256 24 N C -1.982 173.625 175.510 0.162 0.000 1.031 24 N CA 0.710 53.838 53.050 0.129 0.000 0.730 24 N CB -1.431 37.109 38.487 0.088 0.000 0.894 24 N HN 0.552 nan 8.380 nan 0.000 0.544 25 Y N 0.223 120.548 120.300 0.042 0.000 2.406 25 Y HA 0.562 5.118 4.550 0.010 0.000 0.340 25 Y C 0.929 176.838 175.900 0.016 0.000 0.975 25 Y CA 0.707 58.815 58.100 0.013 0.000 1.056 25 Y CB 1.241 39.693 38.460 -0.013 0.000 1.210 25 Y HN 0.544 nan 8.280 nan 0.000 0.448 26 G N 2.675 111.353 108.800 -0.203 0.000 2.601 26 G HA2 -0.305 3.663 3.960 0.012 0.000 0.252 26 G HA3 -0.305 3.663 3.960 0.012 0.000 0.252 26 G C 0.586 175.463 174.900 -0.037 0.000 1.294 26 G CA -0.084 44.941 45.100 -0.126 0.000 0.912 26 G HN 0.946 nan 8.290 nan 0.000 0.574 27 c N -1.104 117.493 118.600 -0.004 0.000 2.673 27 c HA 0.431 5.008 4.570 0.012 0.000 0.264 27 c C 1.815 175.763 174.090 -0.236 0.000 1.304 27 c CA 1.344 57.601 56.329 -0.120 0.000 1.727 27 c CB -1.141 41.273 42.510 -0.160 0.000 1.932 27 c HN 0.493 nan 8.230 nan 0.000 0.563 28 Y N -1.910 118.437 120.300 0.078 0.000 2.441 28 Y HA 0.246 4.800 4.550 0.007 0.000 0.266 28 Y C 1.282 177.270 175.900 0.146 0.000 1.093 28 Y CA -0.328 57.834 58.100 0.104 0.000 1.246 28 Y CB -0.067 38.454 38.460 0.101 0.000 1.262 28 Y HN 0.065 nan 8.280 nan 0.000 0.518 29 c N 2.466 121.252 118.600 0.310 0.000 2.416 29 c HA 0.707 5.284 4.570 0.012 0.000 0.355 29 c C 0.991 175.226 174.090 0.241 0.000 1.211 29 c CA 0.148 56.645 56.329 0.281 0.000 1.699 29 c CB -1.184 41.475 42.510 0.249 0.000 2.310 29 c HN 0.706 nan 8.230 nan 0.000 0.539 30 G N 2.805 111.752 108.800 0.245 0.000 2.355 30 G HA2 0.226 4.193 3.960 0.012 0.000 0.619 30 G HA3 0.226 4.193 3.960 0.012 0.000 0.619 30 G C -1.270 173.744 174.900 0.191 0.000 1.337 30 G CA -1.079 44.144 45.100 0.204 0.000 0.993 30 G HN 0.627 nan 8.290 nan 0.000 0.599 31 L N 1.692 123.007 121.223 0.153 0.000 2.513 31 L HA 0.529 4.876 4.340 0.012 0.000 0.272 31 L C 1.358 178.288 176.870 0.100 0.000 1.187 31 L CA 2.692 57.611 54.840 0.130 0.000 0.895 31 L CB 0.111 42.206 42.059 0.060 0.000 1.147 31 L HN 2.746 nan 8.230 nan 0.000 0.483 32 G N 2.754 111.625 108.800 0.118 0.000 2.615 32 G HA2 0.431 4.398 3.960 0.012 0.000 0.218 32 G HA3 0.431 4.398 3.960 0.012 0.000 0.218 32 G C -0.058 174.873 174.900 0.052 0.000 1.339 32 G CA -0.459 44.687 45.100 0.077 0.000 0.884 32 G HN 2.200 nan 8.290 nan 0.000 0.559 33 G N -2.413 106.351 108.800 -0.060 0.000 2.435 33 G HA2 0.633 4.600 3.960 0.012 0.000 0.603 33 G HA3 0.633 4.600 3.960 0.012 0.000 0.603 33 G C -0.343 174.292 174.900 -0.443 0.000 1.496 33 G CA 0.928 45.835 45.100 -0.323 0.000 0.896 33 G HN 2.943 nan 8.290 nan 0.000 0.657 34 S N 0.166 115.449 115.700 -0.695 0.000 2.611 34 S HA 1.086 5.563 4.470 0.012 0.000 0.268 34 S C 0.641 175.031 174.600 -0.351 0.000 1.156 34 S CA 0.523 58.489 58.200 -0.390 0.000 0.817 34 S CB 1.409 64.537 63.200 -0.120 0.000 1.122 34 S HN 3.143 nan 8.310 nan 0.000 0.466 35 G N 0.468 109.262 108.800 -0.011 0.000 2.508 35 G HA2 0.040 4.008 3.960 0.012 0.000 0.220 35 G HA3 0.040 4.008 3.960 0.012 0.000 0.220 35 G C -0.443 174.580 174.900 0.206 0.000 1.287 35 G CA -0.261 44.869 45.100 0.049 0.000 0.916 35 G HN 1.517 nan 8.290 nan 0.000 0.574 36 T N 4.088 118.722 114.554 0.133 0.000 2.744 36 T HA 0.599 4.956 4.350 0.012 0.000 0.291 36 T C -2.273 172.532 174.700 0.175 0.000 0.957 36 T CA -0.430 61.755 62.100 0.142 0.000 1.002 36 T CB 1.589 70.491 68.868 0.058 0.000 0.919 36 T HN 0.501 nan 8.240 nan 0.000 0.468 37 P HA 0.041 nan 4.420 nan 0.000 0.266 37 P C 1.106 178.430 177.300 0.039 0.000 1.195 37 P CA -0.298 62.903 63.100 0.168 0.000 0.768 37 P CB 0.482 32.216 31.700 0.058 0.000 0.838 38 V N -0.994 118.895 119.914 -0.041 0.000 3.406 38 V HA 0.121 4.248 4.120 0.012 0.000 0.263 38 V C 0.302 176.321 176.094 -0.125 0.000 1.172 38 V CA 1.125 63.307 62.300 -0.197 0.000 1.140 38 V CB -0.993 30.494 31.823 -0.561 0.000 0.784 38 V HN 0.612 nan 8.190 nan 0.000 0.467 39 D N -2.678 117.722 120.400 -0.000 0.000 2.738 39 D HA 0.173 4.820 4.640 0.012 0.000 0.308 39 D C -0.022 176.336 176.300 0.097 0.000 1.311 39 D CA -0.200 53.856 54.000 0.094 0.000 0.799 39 D CB 0.315 41.241 40.800 0.209 0.000 1.332 39 D HN -0.140 nan 8.370 nan 0.000 0.441 40 D N -0.502 119.956 120.400 0.097 0.000 2.144 40 D HA -0.057 4.590 4.640 0.012 0.000 0.200 40 D C 1.841 178.192 176.300 0.086 0.000 0.978 40 D CA 0.678 54.724 54.000 0.076 0.000 0.833 40 D CB -0.025 40.815 40.800 0.068 0.000 0.961 40 D HN 0.266 nan 8.370 nan 0.000 0.470 41 L N 1.204 122.484 121.223 0.095 0.000 2.017 41 L HA -0.163 4.184 4.340 0.012 0.000 0.208 41 L C 1.661 178.571 176.870 0.067 0.000 1.073 41 L CA 1.862 56.719 54.840 0.029 0.000 0.745 41 L CB -0.721 41.258 42.059 -0.133 0.000 0.894 41 L HN -0.157 nan 8.230 nan 0.000 0.432 42 D N -0.672 119.831 120.400 0.172 0.000 2.149 42 D HA -0.192 4.455 4.640 0.012 0.000 0.198 42 D C 2.317 178.680 176.300 0.105 0.000 0.990 42 D CA 1.139 55.265 54.000 0.210 0.000 0.839 42 D CB 0.031 40.965 40.800 0.223 0.000 0.948 42 D HN 0.315 nan 8.370 nan 0.000 0.460 43 R N -0.581 119.948 120.500 0.047 0.000 2.092 43 R HA -0.069 4.278 4.340 0.012 0.000 0.231 43 R C 2.581 178.873 176.300 -0.013 0.000 1.119 43 R CA 1.115 57.193 56.100 -0.037 0.000 0.970 43 R CB -0.484 29.805 30.300 -0.018 0.000 0.864 43 R HN 0.305 nan 8.270 nan 0.000 0.440 44 c N -0.205 118.440 118.600 0.075 0.000 2.413 44 c HA -0.175 4.402 4.570 0.012 0.000 0.276 44 c C 2.895 177.091 174.090 0.177 0.000 1.248 44 c CA 0.332 56.744 56.329 0.137 0.000 1.742 44 c CB -0.917 41.783 42.510 0.318 0.000 2.017 44 c HN 0.618 nan 8.230 nan 0.000 0.481 45 c N -0.124 118.612 118.600 0.228 0.000 2.440 45 c HA -0.146 4.431 4.570 0.012 0.000 0.278 45 c C 2.794 176.953 174.090 0.114 0.000 1.295 45 c CA 1.194 57.676 56.329 0.255 0.000 1.738 45 c CB -1.583 41.106 42.510 0.298 0.000 1.987 45 c HN 0.702 nan 8.230 nan 0.000 0.492 46 Q N 0.796 120.504 119.800 -0.153 0.000 2.061 46 Q HA -0.227 4.120 4.340 0.012 0.000 0.204 46 Q C 2.034 177.914 176.000 -0.199 0.000 0.984 46 Q CA 2.470 57.959 55.803 -0.523 0.000 0.846 46 Q CB -0.287 27.862 28.738 -0.981 0.000 0.902 46 Q HN 0.625 nan 8.270 nan 0.000 0.421 47 T N 0.433 114.915 114.554 -0.120 0.000 2.684 47 T HA -0.218 4.139 4.350 0.012 0.000 0.267 47 T C 1.603 176.272 174.700 -0.050 0.000 1.036 47 T CA 1.475 63.531 62.100 -0.073 0.000 1.148 47 T CB -0.536 68.299 68.868 -0.056 0.000 0.863 47 T HN 0.472 nan 8.240 nan 0.000 0.436 48 H N 1.077 120.061 119.070 -0.144 0.000 2.353 48 H HA -0.112 4.455 4.556 0.020 0.000 0.300 48 H C 1.753 176.928 175.328 -0.255 0.000 1.090 48 H CA 1.691 57.585 56.048 -0.256 0.000 1.327 48 H CB -0.066 29.523 29.762 -0.290 0.000 1.383 48 H HN 0.254 nan 8.280 nan 0.000 0.508 49 D N 0.410 120.751 120.400 -0.098 0.000 2.104 49 D HA -0.146 4.501 4.640 0.012 0.000 0.194 49 D C 1.979 178.267 176.300 -0.021 0.000 0.994 49 D CA 0.838 54.812 54.000 -0.043 0.000 0.830 49 D CB -0.411 40.477 40.800 0.147 0.000 0.959 49 D HN 0.384 nan 8.370 nan 0.000 0.452 50 N N -0.003 118.685 118.700 -0.019 0.000 2.166 50 N HA -0.126 4.621 4.740 0.012 0.000 0.186 50 N C 1.910 177.432 175.510 0.021 0.000 1.019 50 N CA 0.457 53.512 53.050 0.007 0.000 0.856 50 N CB -0.784 37.698 38.487 -0.009 0.000 0.993 50 N HN 0.236 nan 8.380 nan 0.000 0.426 51 c N 0.359 118.944 118.600 -0.026 0.000 2.429 51 c HA -0.094 4.483 4.570 0.012 0.000 0.277 51 c C 2.416 176.610 174.090 0.173 0.000 1.262 51 c CA 0.314 56.670 56.329 0.045 0.000 1.733 51 c CB -1.333 41.116 42.510 -0.103 0.000 2.010 51 c HN 0.358 nan 8.230 nan 0.000 0.483 52 Y N 0.692 120.861 120.300 -0.219 0.000 2.224 52 Y HA -0.099 4.460 4.550 0.015 0.000 0.289 52 Y C 2.542 178.373 175.900 -0.116 0.000 1.146 52 Y CA 1.296 59.258 58.100 -0.229 0.000 1.182 52 Y CB -0.974 37.270 38.460 -0.360 0.000 0.983 52 Y HN 0.352 nan 8.280 nan 0.000 0.524 53 M N -0.536 119.120 119.600 0.093 0.000 2.108 53 M HA -0.297 4.190 4.480 0.012 0.000 0.261 53 M C 2.098 178.395 176.300 -0.005 0.000 1.066 53 M CA 1.778 57.105 55.300 0.044 0.000 1.107 53 M CB -0.506 32.126 32.600 0.053 0.000 1.356 53 M HN 0.286 nan 8.290 nan 0.000 0.406 54 Q N -0.145 119.667 119.800 0.020 0.000 2.124 54 Q HA -0.131 4.216 4.340 0.012 0.000 0.202 54 Q C 2.223 178.056 176.000 -0.278 0.000 0.977 54 Q CA 1.561 57.329 55.803 -0.059 0.000 0.850 54 Q CB -0.323 28.470 28.738 0.091 0.000 0.901 54 Q HN 0.583 nan 8.270 nan 0.000 0.429 55 A N 1.055 123.747 122.820 -0.214 0.000 1.902 55 A HA -0.168 4.159 4.320 0.012 0.000 0.217 55 A C 2.039 179.451 177.584 -0.287 0.000 1.181 55 A CA 1.339 53.148 52.037 -0.379 0.000 0.623 55 A CB -0.488 18.430 19.000 -0.137 0.000 0.818 55 A HN 0.295 nan 8.150 nan 0.000 0.443 56 M N -0.795 118.694 119.600 -0.185 0.000 2.460 56 M HA -0.071 4.416 4.480 0.012 0.000 0.263 56 M C 1.167 177.391 176.300 -0.125 0.000 1.071 56 M CA 1.063 56.282 55.300 -0.136 0.000 1.096 56 M CB -0.114 32.440 32.600 -0.078 0.000 1.408 56 M HN 0.246 nan 8.290 nan 0.000 0.463 57 K N 0.246 120.557 120.400 -0.149 0.000 2.358 57 K HA 0.296 4.623 4.320 0.012 0.000 0.197 57 K C 0.298 176.798 176.600 -0.167 0.000 1.025 57 K CA 0.021 56.230 56.287 -0.128 0.000 1.104 57 K CB 0.477 32.918 32.500 -0.099 0.000 0.855 57 K HN 0.334 nan 8.250 nan 0.000 0.531 58 L N 2.446 123.519 121.223 -0.249 0.000 2.490 58 L HA -0.053 4.295 4.340 0.012 0.000 0.274 58 L C 1.301 178.070 176.870 -0.167 0.000 1.201 58 L CA -0.032 54.648 54.840 -0.267 0.000 0.869 58 L CB 0.483 42.319 42.059 -0.372 0.000 1.123 58 L HN 0.111 nan 8.230 nan 0.000 0.484 59 D N 0.734 121.057 120.400 -0.129 0.000 2.158 59 D HA -0.167 4.480 4.640 0.012 0.000 0.197 59 D C 1.911 178.161 176.300 -0.083 0.000 0.995 59 D CA 1.927 55.873 54.000 -0.089 0.000 0.846 59 D CB 0.182 40.941 40.800 -0.068 0.000 0.941 59 D HN 0.715 nan 8.370 nan 0.000 0.456 60 S N -0.619 115.024 115.700 -0.095 0.000 2.561 60 S HA -0.028 4.449 4.470 0.012 0.000 0.225 60 S C 1.029 175.583 174.600 -0.076 0.000 0.977 60 S CA -0.187 57.969 58.200 -0.073 0.000 0.926 60 S CB -0.225 62.938 63.200 -0.061 0.000 0.769 60 S HN 0.103 nan 8.310 nan 0.000 0.533 61 c N 3.105 121.643 118.600 -0.103 0.000 2.273 61 c HA 0.490 5.067 4.570 0.012 0.000 0.328 61 c C 0.507 174.551 174.090 -0.077 0.000 1.275 61 c CA -1.200 55.072 56.329 -0.096 0.000 1.704 61 c CB 0.077 42.505 42.510 -0.135 0.000 2.326 61 c HN 0.454 nan 8.230 nan 0.000 0.517 62 K N 2.164 122.531 120.400 -0.056 0.000 2.368 62 K HA 0.260 4.587 4.320 0.012 0.000 0.282 62 K C -0.096 176.477 176.600 -0.046 0.000 1.035 62 K CA -0.255 56.005 56.287 -0.044 0.000 0.973 62 K CB 0.540 33.021 32.500 -0.032 0.000 0.957 62 K HN 0.491 nan 8.250 nan 0.000 0.474 63 V N 5.508 125.397 119.914 -0.041 0.000 2.720 63 V HA -0.177 3.950 4.120 0.012 0.000 0.307 63 V C 1.432 177.511 176.094 -0.025 0.000 1.071 63 V CA 0.918 63.198 62.300 -0.035 0.000 1.199 63 V CB 0.224 32.031 31.823 -0.027 0.000 0.900 63 V HN 0.912 nan 8.190 nan 0.000 0.494 64 L N 4.394 125.605 121.223 -0.021 0.000 3.363 64 L HA -0.303 4.044 4.340 0.012 0.000 0.346 64 L C 1.726 178.588 176.870 -0.013 0.000 3.762 64 L CA 2.653 57.488 54.840 -0.009 0.000 1.796 64 L CB -1.585 40.472 42.059 -0.003 0.000 3.000 64 L HN 0.410 nan 8.230 nan 0.000 0.779 65 V N -0.259 119.645 119.914 -0.016 0.000 2.392 65 V HA -0.238 3.889 4.120 0.012 0.000 0.249 65 V C 1.473 177.553 176.094 -0.024 0.000 1.059 65 V CA 2.368 64.659 62.300 -0.016 0.000 1.051 65 V CB -0.659 31.155 31.823 -0.015 0.000 0.658 65 V HN 0.603 nan 8.190 nan 0.000 0.455 66 D N -0.249 120.128 120.400 -0.038 0.000 2.424 66 D HA 0.092 4.739 4.640 0.012 0.000 0.220 66 D C 0.643 176.891 176.300 -0.088 0.000 1.150 66 D CA -0.141 53.828 54.000 -0.053 0.000 0.831 66 D CB -0.371 40.396 40.800 -0.055 0.000 0.981 66 D HN 0.665 nan 8.370 nan 0.000 0.500 67 N N 1.444 120.097 118.700 -0.078 0.000 2.395 67 N HA -0.021 4.727 4.740 0.012 0.000 0.246 67 N C -1.757 173.616 175.510 -0.229 0.000 1.246 67 N CA -0.638 52.341 53.050 -0.117 0.000 0.879 67 N CB 1.735 40.219 38.487 -0.005 0.000 1.098 67 N HN -0.141 nan 8.380 nan 0.000 0.444 68 P HA -0.119 nan 4.420 nan 0.000 0.223 68 P C 0.754 177.663 177.300 -0.653 0.000 1.151 68 P CA 1.227 63.861 63.100 -0.776 0.000 0.787 68 P CB -0.119 30.585 31.700 -1.659 0.000 0.788 69 Y N 1.068 121.220 120.300 -0.245 0.000 2.242 69 Y HA -0.083 4.451 4.550 -0.026 0.000 0.291 69 Y C 2.458 178.244 175.900 -0.190 0.000 1.137 69 Y CA 1.941 59.954 58.100 -0.144 0.000 1.181 69 Y CB -1.500 36.904 38.460 -0.093 0.000 0.989 69 Y HN 0.109 nan 8.280 nan 0.000 0.527 70 T N -3.971 110.563 114.554 -0.034 0.000 3.040 70 T HA 0.139 4.496 4.350 0.012 0.000 0.266 70 T C 0.376 175.032 174.700 -0.072 0.000 1.005 70 T CA -0.317 61.742 62.100 -0.069 0.000 0.906 70 T CB -0.289 68.562 68.868 -0.029 0.000 1.082 70 T HN -0.037 nan 8.240 nan 0.000 0.531 71 N N 2.936 121.586 118.700 -0.083 0.000 2.439 71 N HA 0.224 4.971 4.740 0.012 0.000 0.243 71 N C -1.026 174.447 175.510 -0.062 0.000 1.088 71 N CA -0.236 52.783 53.050 -0.052 0.000 0.940 71 N CB -0.162 38.298 38.487 -0.045 0.000 1.180 71 N HN 0.406 nan 8.380 nan 0.000 0.505 72 N N 2.290 120.945 118.700 -0.075 0.000 2.518 72 N HA 0.136 4.883 4.740 0.012 0.000 0.266 72 N C -0.644 174.836 175.510 -0.049 0.000 1.196 72 N CA 0.151 53.113 53.050 -0.147 0.000 0.947 72 N CB 0.449 38.894 38.487 -0.070 0.000 1.098 72 N HN 0.505 nan 8.380 nan 0.000 0.450 73 Y N -1.483 118.859 120.300 0.071 0.000 2.693 73 Y HA 0.705 5.258 4.550 0.006 0.000 0.331 73 Y C -0.294 175.689 175.900 0.138 0.000 1.092 73 Y CA -1.708 56.440 58.100 0.080 0.000 1.131 73 Y CB 0.579 39.074 38.460 0.057 0.000 1.318 73 Y HN 0.283 nan 8.280 nan 0.000 0.510 74 S N 1.082 117.036 115.700 0.424 0.000 2.442 74 S HA 0.681 5.158 4.470 0.012 0.000 0.297 74 S C -1.466 173.392 174.600 0.430 0.000 1.131 74 S CA -0.379 58.010 58.200 0.315 0.000 1.092 74 S CB -0.384 62.909 63.200 0.154 0.000 0.998 74 S HN 0.786 nan 8.310 nan 0.000 0.478 75 Y N 1.191 121.617 120.300 0.209 0.000 2.670 75 Y HA 0.812 5.370 4.550 0.014 0.000 0.334 75 Y C -0.949 175.014 175.900 0.106 0.000 1.185 75 Y CA -1.022 57.175 58.100 0.161 0.000 1.053 75 Y CB 0.702 39.309 38.460 0.245 0.000 1.298 75 Y HN 0.423 nan 8.280 nan 0.000 0.459 76 S N 0.416 116.053 115.700 -0.105 0.000 2.627 76 S HA 0.624 5.101 4.470 0.012 0.000 0.283 76 S C -1.758 172.850 174.600 0.014 0.000 1.127 76 S CA -0.721 57.340 58.200 -0.232 0.000 0.863 76 S CB 1.740 64.880 63.200 -0.100 0.000 1.121 76 S HN 0.981 nan 8.310 nan 0.000 0.479 77 c N 2.491 121.083 118.600 -0.013 0.000 2.340 77 c HA 0.850 5.427 4.570 0.012 0.000 0.323 77 c C -0.192 173.918 174.090 0.033 0.000 1.260 77 c CA -0.275 56.102 56.329 0.081 0.000 1.464 77 c CB -0.108 42.477 42.510 0.124 0.000 2.156 77 c HN 0.828 nan 8.230 nan 0.000 0.476 78 S N 6.195 121.918 115.700 0.038 0.000 2.779 78 S HA 0.423 4.900 4.470 0.012 0.000 0.293 78 S C -0.207 174.408 174.600 0.025 0.000 1.150 78 S CA -0.300 57.913 58.200 0.022 0.000 1.057 78 S CB 0.213 63.423 63.200 0.016 0.000 1.021 78 S HN 0.965 nan 8.310 nan 0.000 0.485 79 N N 3.625 122.338 118.700 0.022 0.000 2.714 79 N HA -0.208 4.539 4.740 0.012 0.000 0.252 79 N C -0.321 175.205 175.510 0.025 0.000 1.014 79 N CA 1.319 54.381 53.050 0.020 0.000 0.735 79 N CB -1.765 36.731 38.487 0.015 0.000 0.924 79 N HN 1.012 nan 8.380 nan 0.000 0.540 80 N N -1.308 117.412 118.700 0.034 0.000 2.741 80 N HA -0.219 4.528 4.740 0.012 0.000 0.250 80 N C -0.922 174.611 175.510 0.038 0.000 1.115 80 N CA 1.393 54.467 53.050 0.039 0.000 0.724 80 N CB -0.611 37.895 38.487 0.031 0.000 1.090 80 N HN 0.642 nan 8.380 nan 0.000 0.558 81 E N 0.036 120.262 120.200 0.043 0.000 2.222 81 E HA 0.527 4.884 4.350 0.012 0.000 0.267 81 E C -0.400 176.240 176.600 0.067 0.000 0.884 81 E CA -0.784 55.641 56.400 0.041 0.000 0.764 81 E CB 1.837 31.553 29.700 0.027 0.000 1.169 81 E HN 0.125 nan 8.360 nan 0.000 0.413 82 I N 1.701 122.314 120.570 0.072 0.000 2.392 82 I HA 0.269 4.446 4.170 0.012 0.000 0.295 82 I C -0.158 176.014 176.117 0.093 0.000 0.985 82 I CA -0.218 61.157 61.300 0.125 0.000 1.221 82 I CB 1.783 39.842 38.000 0.098 0.000 1.366 82 I HN 0.331 nan 8.210 nan 0.000 0.467 83 T N 4.440 119.072 114.554 0.129 0.000 2.812 83 T HA 0.298 4.655 4.350 0.012 0.000 0.282 83 T C -0.655 174.115 174.700 0.116 0.000 0.990 83 T CA -0.356 61.793 62.100 0.082 0.000 0.960 83 T CB 0.972 69.872 68.868 0.052 0.000 0.948 83 T HN 0.493 nan 8.240 nan 0.000 0.438 84 c N 2.923 121.556 118.600 0.055 0.000 2.415 84 c HA 0.566 5.143 4.570 0.012 0.000 0.369 84 c C 1.355 175.467 174.090 0.036 0.000 1.279 84 c CA -0.476 55.874 56.329 0.035 0.000 1.886 84 c CB 0.019 42.484 42.510 -0.074 0.000 2.468 84 c HN 0.936 nan 8.230 nan 0.000 0.553 85 S N 1.890 117.631 115.700 0.069 0.000 2.576 85 S HA 0.116 4.593 4.470 0.012 0.000 0.276 85 S C 1.295 175.914 174.600 0.031 0.000 1.339 85 S CA -0.174 58.056 58.200 0.051 0.000 1.039 85 S CB 0.679 63.922 63.200 0.071 0.000 0.902 85 S HN 0.944 nan 8.310 nan 0.000 0.516 86 S N 2.815 118.528 115.700 0.021 0.000 2.603 86 S HA 0.021 4.498 4.470 0.012 0.000 0.229 86 S C 0.979 175.591 174.600 0.020 0.000 0.972 86 S CA 0.427 58.636 58.200 0.015 0.000 0.935 86 S CB -0.394 62.811 63.200 0.009 0.000 0.769 86 S HN 0.840 nan 8.310 nan 0.000 0.536 87 E N 1.336 121.554 120.200 0.029 0.000 2.358 87 E HA 0.054 4.411 4.350 0.012 0.000 0.195 87 E C 0.064 176.689 176.600 0.041 0.000 1.010 87 E CA -0.017 56.403 56.400 0.033 0.000 0.856 87 E CB -0.175 29.546 29.700 0.034 0.000 0.795 87 E HN 0.689 nan 8.360 nan 0.000 0.504 88 N N 2.446 121.176 118.700 0.049 0.000 2.479 88 N HA -0.020 4.727 4.740 0.012 0.000 0.257 88 N C -0.014 175.519 175.510 0.039 0.000 1.232 88 N CA -0.477 52.607 53.050 0.057 0.000 0.920 88 N CB 0.424 38.946 38.487 0.058 0.000 1.105 88 N HN 0.134 nan 8.380 nan 0.000 0.444 89 N N 0.756 119.480 118.700 0.040 0.000 2.317 89 N HA 0.123 4.870 4.740 0.012 0.000 0.245 89 N C 0.622 176.147 175.510 0.025 0.000 1.294 89 N CA -0.270 52.796 53.050 0.026 0.000 0.924 89 N CB 0.253 38.753 38.487 0.021 0.000 1.186 89 N HN 0.508 nan 8.380 nan 0.000 0.495 90 A N -0.406 122.424 122.820 0.017 0.000 1.902 90 A HA -0.153 4.174 4.320 0.012 0.000 0.217 90 A C 2.489 180.094 177.584 0.036 0.000 1.181 90 A CA 1.602 53.653 52.037 0.024 0.000 0.623 90 A CB -1.358 17.647 19.000 0.009 0.000 0.818 90 A HN 0.838 nan 8.150 nan 0.000 0.443 91 c N -0.169 118.435 118.600 0.008 0.000 2.436 91 c HA -0.108 4.469 4.570 0.012 0.000 0.277 91 c C 2.545 176.657 174.090 0.037 0.000 1.241 91 c CA 1.620 57.945 56.329 -0.006 0.000 1.721 91 c CB -1.351 41.136 42.510 -0.038 0.000 2.043 91 c HN 0.707 nan 8.230 nan 0.000 0.472 92 E N 0.555 120.782 120.200 0.044 0.000 2.085 92 E HA -0.175 4.182 4.350 0.012 0.000 0.194 92 E C 2.408 179.006 176.600 -0.003 0.000 0.994 92 E CA 1.492 57.938 56.400 0.077 0.000 0.801 92 E CB -0.292 29.480 29.700 0.120 0.000 0.743 92 E HN 0.768 nan 8.360 nan 0.000 0.453 93 A N 0.758 123.579 122.820 0.002 0.000 1.902 93 A HA -0.191 4.136 4.320 0.012 0.000 0.217 93 A C 1.969 179.510 177.584 -0.070 0.000 1.181 93 A CA 1.074 53.080 52.037 -0.050 0.000 0.623 93 A CB -0.693 18.301 19.000 -0.010 0.000 0.818 93 A HN 0.310 nan 8.150 nan 0.000 0.443 94 F N 0.619 120.491 119.950 -0.128 0.000 2.075 94 F HA -0.158 4.381 4.527 0.021 0.000 0.297 94 F C 2.020 177.714 175.800 -0.176 0.000 1.113 94 F CA 1.877 59.798 58.000 -0.132 0.000 1.218 94 F CB -0.240 38.696 39.000 -0.107 0.000 0.984 94 F HN 0.177 nan 8.300 nan 0.000 0.472 95 I N -0.922 119.688 120.570 0.067 0.000 2.226 95 I HA -0.363 3.815 4.170 0.012 0.000 0.245 95 I C 2.806 178.738 176.117 -0.308 0.000 1.100 95 I CA 1.260 62.520 61.300 -0.067 0.000 1.374 95 I CB -0.856 37.114 38.000 -0.049 0.000 1.057 95 I HN 0.365 nan 8.210 nan 0.000 0.413 96 c N 1.399 119.620 118.600 -0.632 0.000 2.413 96 c HA -0.181 4.396 4.570 0.012 0.000 0.276 96 c C 2.743 176.528 174.090 -0.507 0.000 1.248 96 c CA 1.413 57.124 56.329 -1.030 0.000 1.742 96 c CB -1.361 40.566 42.510 -0.971 0.000 2.017 96 c HN 0.506 nan 8.230 nan 0.000 0.481 97 N N -0.088 118.382 118.700 -0.383 0.000 2.244 97 N HA -0.103 4.644 4.740 0.012 0.000 0.183 97 N C 1.724 177.047 175.510 -0.312 0.000 1.016 97 N CA 1.722 54.578 53.050 -0.324 0.000 0.866 97 N CB -0.446 37.837 38.487 -0.341 0.000 0.980 97 N HN 0.594 nan 8.380 nan 0.000 0.430 98 c N 1.247 119.654 118.600 -0.322 0.000 2.398 98 c HA -0.118 4.459 4.570 0.012 0.000 0.276 98 c C 2.279 176.267 174.090 -0.170 0.000 1.222 98 c CA 0.525 56.717 56.329 -0.227 0.000 1.746 98 c CB -0.863 41.575 42.510 -0.121 0.000 2.039 98 c HN 0.429 nan 8.230 nan 0.000 0.470 99 D N -0.162 120.111 120.400 -0.212 0.000 2.144 99 D HA -0.094 4.553 4.640 0.012 0.000 0.200 99 D C 2.304 178.499 176.300 -0.176 0.000 0.978 99 D CA 0.852 54.657 54.000 -0.325 0.000 0.833 99 D CB -0.523 40.170 40.800 -0.178 0.000 0.961 99 D HN 0.495 nan 8.370 nan 0.000 0.470 100 R N 0.678 121.069 120.500 -0.180 0.000 2.073 100 R HA -0.118 4.229 4.340 0.012 0.000 0.234 100 R C 1.729 177.935 176.300 -0.156 0.000 1.134 100 R CA 1.248 57.262 56.100 -0.142 0.000 0.952 100 R CB 0.012 30.229 30.300 -0.139 0.000 0.850 100 R HN 0.040 nan 8.270 nan 0.000 0.433 101 N N 0.637 119.231 118.700 -0.175 0.000 2.104 101 N HA -0.171 4.576 4.740 0.012 0.000 0.190 101 N C 1.580 176.960 175.510 -0.216 0.000 1.024 101 N CA 1.708 54.658 53.050 -0.168 0.000 0.853 101 N CB -0.440 37.950 38.487 -0.162 0.000 1.008 101 N HN 0.364 nan 8.380 nan 0.000 0.424 102 A N 0.760 123.405 122.820 -0.291 0.000 1.898 102 A HA 0.104 4.431 4.320 0.012 0.000 0.216 102 A C 2.353 179.435 177.584 -0.836 0.000 1.181 102 A CA 1.798 53.498 52.037 -0.561 0.000 0.620 102 A CB -0.840 17.727 19.000 -0.722 0.000 0.819 102 A HN 0.308 nan 8.150 nan 0.000 0.442 103 A N 0.038 122.559 122.820 -0.498 0.000 1.902 103 A HA -0.090 4.237 4.320 0.012 0.000 0.217 103 A C 2.112 179.543 177.584 -0.255 0.000 1.181 103 A CA 1.544 53.323 52.037 -0.430 0.000 0.623 103 A CB -0.625 18.263 19.000 -0.187 0.000 0.818 103 A HN 0.501 nan 8.150 nan 0.000 0.443 104 I N -1.021 119.441 120.570 -0.180 0.000 2.179 104 I HA -0.311 3.866 4.170 0.012 0.000 0.242 104 I C 2.702 178.777 176.117 -0.070 0.000 1.088 104 I CA 1.297 62.541 61.300 -0.095 0.000 1.357 104 I CB -0.544 37.410 38.000 -0.077 0.000 1.051 104 I HN 0.542 nan 8.210 nan 0.000 0.409 105 c N 1.031 119.568 118.600 -0.104 0.000 2.413 105 c HA -0.234 4.343 4.570 0.012 0.000 0.276 105 c C 2.866 177.018 174.090 0.104 0.000 1.236 105 c CA 0.798 57.117 56.329 -0.016 0.000 1.735 105 c CB -1.104 41.384 42.510 -0.036 0.000 2.031 105 c HN 0.443 nan 8.230 nan 0.000 0.474 106 F N 2.081 121.934 119.950 -0.162 0.000 2.161 106 F HA -0.091 4.442 4.527 0.010 0.000 0.300 106 F C 2.876 178.626 175.800 -0.082 0.000 1.089 106 F CA 1.754 59.620 58.000 -0.225 0.000 1.282 106 F CB -1.597 37.046 39.000 -0.595 0.000 1.010 106 F HN 0.445 nan 8.300 nan 0.000 0.485 107 S N -0.696 115.075 115.700 0.118 0.000 2.481 107 S HA -0.088 4.389 4.470 0.012 0.000 0.231 107 S C 1.533 176.180 174.600 0.078 0.000 0.996 107 S CA 0.598 58.852 58.200 0.090 0.000 0.942 107 S CB -0.372 62.856 63.200 0.047 0.000 0.768 107 S HN 0.392 nan 8.310 nan 0.000 0.520 108 K N 1.052 121.496 120.400 0.072 0.000 2.358 108 K HA 0.260 4.587 4.320 0.012 0.000 0.197 108 K C 0.093 176.735 176.600 0.069 0.000 1.025 108 K CA 0.134 56.455 56.287 0.057 0.000 1.104 108 K CB 1.141 33.662 32.500 0.036 0.000 0.855 108 K HN 0.502 nan 8.250 nan 0.000 0.531 109 V N -0.850 119.120 119.914 0.093 0.000 2.960 109 V HA 0.564 4.691 4.120 0.012 0.000 0.315 109 V C -2.811 173.351 176.094 0.114 0.000 1.087 109 V CA -2.625 59.731 62.300 0.094 0.000 0.982 109 V CB 1.452 33.332 31.823 0.095 0.000 1.039 109 V HN -0.104 nan 8.190 nan 0.000 0.437 110 P HA 0.261 nan 4.420 nan 0.000 0.272 110 P C -1.583 175.816 177.300 0.165 0.000 1.223 110 P CA 0.109 63.285 63.100 0.127 0.000 0.784 110 P CB 0.252 32.011 31.700 0.098 0.000 0.923 111 Y N 1.826 122.162 120.300 0.061 0.000 2.342 111 Y HA 0.297 4.854 4.550 0.011 0.000 0.338 111 Y C -0.173 175.793 175.900 0.111 0.000 0.965 111 Y CA -0.530 57.606 58.100 0.060 0.000 1.159 111 Y CB 0.733 39.179 38.460 -0.024 0.000 1.157 111 Y HN 0.227 nan 8.280 nan 0.000 0.486 112 N N 7.281 125.944 118.700 -0.062 0.000 2.609 112 N HA 0.081 4.828 4.740 0.012 0.000 0.234 112 N C 0.609 175.994 175.510 -0.208 0.000 1.001 112 N CA -0.330 52.655 53.050 -0.109 0.000 0.926 112 N CB 1.331 39.685 38.487 -0.221 0.000 1.130 112 N HN 0.785 nan 8.380 nan 0.000 0.510 113 K N 0.836 121.211 120.400 -0.042 0.000 2.280 113 K HA -0.119 4.208 4.320 0.012 0.000 0.202 113 K C 0.327 176.851 176.600 -0.127 0.000 1.047 113 K CA 1.262 57.560 56.287 0.020 0.000 0.942 113 K CB 0.165 32.740 32.500 0.126 0.000 0.739 113 K HN 0.152 nan 8.250 nan 0.000 0.457 114 E N 0.697 120.756 120.200 -0.235 0.000 2.409 114 E HA -0.115 4.242 4.350 0.012 0.000 0.198 114 E C 1.068 177.511 176.600 -0.262 0.000 1.024 114 E CA 0.782 57.033 56.400 -0.248 0.000 0.861 114 E CB -0.104 29.416 29.700 -0.300 0.000 0.788 114 E HN 0.456 nan 8.360 nan 0.000 0.521 115 H N -0.181 118.657 119.070 -0.386 0.000 2.539 115 H HA 0.179 4.743 4.556 0.013 0.000 0.269 115 H C 0.349 175.284 175.328 -0.654 0.000 0.980 115 H CA 0.065 55.751 56.048 -0.603 0.000 1.152 115 H CB -0.080 29.123 29.762 -0.932 0.000 1.407 115 H HN -0.078 nan 8.280 nan 0.000 0.564 116 K N 1.465 121.688 120.400 -0.295 0.000 2.382 116 K HA -0.023 4.304 4.320 0.012 0.000 0.275 116 K C 0.650 177.207 176.600 -0.071 0.000 1.009 116 K CA 0.122 56.338 56.287 -0.117 0.000 0.970 116 K CB 0.040 32.535 32.500 -0.009 0.000 0.934 116 K HN 0.294 nan 8.250 nan 0.000 0.479 117 N N 2.645 121.326 118.700 -0.032 0.000 2.754 117 N HA -0.208 4.539 4.740 0.012 0.000 0.248 117 N C -1.027 174.462 175.510 -0.035 0.000 1.093 117 N CA 0.007 53.047 53.050 -0.018 0.000 0.699 117 N CB -0.613 37.870 38.487 -0.006 0.000 1.016 117 N HN 0.462 nan 8.380 nan 0.000 0.552 118 L N 0.926 122.114 121.223 -0.059 0.000 2.490 118 L HA 0.048 4.395 4.340 0.012 0.000 0.274 118 L C 0.890 177.733 176.870 -0.045 0.000 1.201 118 L CA 0.266 55.070 54.840 -0.060 0.000 0.869 118 L CB 0.292 42.296 42.059 -0.092 0.000 1.123 118 L HN 0.228 nan 8.230 nan 0.000 0.484 119 D N 1.901 122.278 120.400 -0.038 0.000 2.372 119 D HA -0.031 4.616 4.640 0.012 0.000 0.243 119 D C 1.066 177.341 176.300 -0.043 0.000 1.121 119 D CA -0.272 53.708 54.000 -0.033 0.000 0.898 119 D CB 0.908 41.693 40.800 -0.025 0.000 1.202 119 D HN 0.413 nan 8.370 nan 0.000 0.428 120 K N 3.978 124.354 120.400 -0.042 0.000 2.360 120 K HA -0.183 4.144 4.320 0.012 0.000 0.201 120 K C 1.699 178.273 176.600 -0.044 0.000 1.046 120 K CA 0.843 57.099 56.287 -0.051 0.000 0.940 120 K CB -0.189 32.283 32.500 -0.047 0.000 0.748 120 K HN 0.700 nan 8.250 nan 0.000 0.465 121 M N 0.679 120.258 119.600 -0.034 0.000 2.346 121 M HA -0.156 4.331 4.480 0.012 0.000 0.263 121 M C 0.411 176.693 176.300 -0.031 0.000 1.064 121 M CA 1.613 56.897 55.300 -0.028 0.000 1.083 121 M CB -0.193 32.394 32.600 -0.021 0.000 1.399 121 M HN 0.121 nan 8.290 nan 0.000 0.435 122 N N 0.163 118.839 118.700 -0.040 0.000 2.398 122 N HA 0.063 4.810 4.740 0.012 0.000 0.188 122 N C 0.221 175.701 175.510 -0.050 0.000 1.122 122 N CA 0.210 53.233 53.050 -0.044 0.000 0.866 122 N CB 0.150 38.602 38.487 -0.059 0.000 0.970 122 N HN 0.389 nan 8.380 nan 0.000 0.462 123 c N 0.000 118.569 118.600 -0.051 0.000 2.653 123 c HA 0.000 4.577 4.570 0.012 0.000 0.325 123 c CA 0.000 56.297 56.329 -0.053 0.000 1.963 123 c CB 0.000 42.454 42.510 -0.093 0.000 2.134 123 c HN 0.000 nan 8.230 nan 0.000 0.568