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 2aoz_1_A DATA FIRST_RESID 1 DATA SEQUENCE NLYQLWKMIL QETGKNAAPS YGFYGcNcGV GSRGKPKDAT DRccFVHKcc DATA SEQUENCE YKALTDcSPK TDSYSYSWKD KTIVcGKNNP cLKQEcEcDK AVAIcLRDNL DATA SEQUENCE DTYNKNYKIY PKPLcKKADD c 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.446 175.510 -0.106 0.000 1.280 1 N CA 0.000 52.981 53.050 -0.114 0.000 0.885 1 N CB 0.000 38.415 38.487 -0.120 0.000 1.341 2 L N -0.126 120.988 121.223 -0.181 0.000 2.042 2 L HA 0.029 4.368 4.340 -0.001 0.000 0.210 2 L C 2.078 178.698 176.870 -0.417 0.000 1.076 2 L CA 1.806 56.409 54.840 -0.395 0.000 0.749 2 L CB -1.150 40.546 42.059 -0.605 0.000 0.893 2 L HN 0.711 nan 8.230 nan 0.000 0.432 3 Y N 0.068 120.180 120.300 -0.314 0.000 2.114 3 Y HA -0.380 4.169 4.550 -0.001 0.000 0.282 3 Y C 2.621 178.509 175.900 -0.021 0.000 1.165 3 Y CA 2.341 60.365 58.100 -0.126 0.000 1.148 3 Y CB -0.213 38.194 38.460 -0.088 0.000 0.972 3 Y HN 0.340 nan 8.280 nan 0.000 0.504 4 Q N -0.256 119.543 119.800 -0.002 0.000 2.050 4 Q HA -0.194 4.145 4.340 -0.001 0.000 0.202 4 Q C 2.208 178.206 176.000 -0.004 0.000 0.980 4 Q CA 1.871 57.676 55.803 0.003 0.000 0.840 4 Q CB -0.488 28.137 28.738 -0.189 0.000 0.898 4 Q HN 0.568 nan 8.270 nan 0.000 0.424 5 L N -0.541 120.698 121.223 0.027 0.000 2.013 5 L HA -0.198 4.141 4.340 -0.001 0.000 0.212 5 L C 1.655 178.604 176.870 0.131 0.000 1.073 5 L CA 1.827 56.712 54.840 0.075 0.000 0.753 5 L CB -0.600 41.528 42.059 0.115 0.000 0.890 5 L HN 0.330 nan 8.230 nan 0.000 0.432 6 W N 0.452 121.683 121.300 -0.114 0.000 2.363 6 W HA -0.127 4.533 4.660 -0.001 0.000 0.296 6 W C 2.815 179.206 176.519 -0.213 0.000 1.212 6 W CA 1.455 58.715 57.345 -0.141 0.000 1.260 6 W CB -0.846 28.546 29.460 -0.113 0.000 1.131 6 W HN 0.249 nan 8.180 nan 0.000 0.530 7 K N -0.216 120.137 120.400 -0.078 0.000 2.057 7 K HA -0.175 4.144 4.320 -0.001 0.000 0.207 7 K C 2.144 178.632 176.600 -0.186 0.000 1.049 7 K CA 1.530 57.697 56.287 -0.199 0.000 0.931 7 K CB -0.365 31.951 32.500 -0.307 0.000 0.714 7 K HN 0.014 nan 8.250 nan 0.000 0.440 8 M N 0.318 119.830 119.600 -0.147 0.000 2.117 8 M HA -0.174 4.305 4.480 -0.001 0.000 0.262 8 M C 2.077 178.250 176.300 -0.211 0.000 1.065 8 M CA 1.570 56.741 55.300 -0.214 0.000 1.114 8 M CB -0.235 32.238 32.600 -0.212 0.000 1.361 8 M HN 0.174 nan 8.290 nan 0.000 0.408 9 I N -0.079 120.403 120.570 -0.146 0.000 2.226 9 I HA -0.294 3.875 4.170 -0.001 0.000 0.245 9 I C 2.381 178.423 176.117 -0.124 0.000 1.100 9 I CA 0.852 62.064 61.300 -0.146 0.000 1.374 9 I CB -0.368 37.553 38.000 -0.131 0.000 1.057 9 I HN 0.269 nan 8.210 nan 0.000 0.413 10 L N 0.646 121.786 121.223 -0.137 0.000 2.017 10 L HA -0.248 4.091 4.340 -0.001 0.000 0.208 10 L C 2.499 179.247 176.870 -0.204 0.000 1.073 10 L CA 1.889 56.643 54.840 -0.143 0.000 0.745 10 L CB -0.626 41.345 42.059 -0.146 0.000 0.894 10 L HN 0.209 nan 8.230 nan 0.000 0.432 11 Q N -0.841 118.735 119.800 -0.373 0.000 2.084 11 Q HA -0.190 4.149 4.340 -0.001 0.000 0.202 11 Q C 2.073 177.865 176.000 -0.347 0.000 0.978 11 Q CA 1.847 57.246 55.803 -0.672 0.000 0.844 11 Q CB -0.076 27.724 28.738 -1.562 0.000 0.898 11 Q HN 0.545 nan 8.270 nan 0.000 0.426 12 E N -0.734 119.348 120.200 -0.195 0.000 2.140 12 E HA -0.061 4.288 4.350 -0.001 0.000 0.191 12 E C 1.965 178.580 176.600 0.026 0.000 0.973 12 E CA 1.585 58.001 56.400 0.027 0.000 0.829 12 E CB 0.269 29.981 29.700 0.021 0.000 0.781 12 E HN 0.457 nan 8.360 nan 0.000 0.466 13 T N -3.585 110.958 114.554 -0.020 0.000 2.990 13 T HA 0.270 4.619 4.350 -0.001 0.000 0.250 13 T C 1.536 176.233 174.700 -0.005 0.000 1.041 13 T CA 0.842 62.947 62.100 0.008 0.000 1.010 13 T CB 0.638 69.538 68.868 0.052 0.000 1.003 13 T HN 0.195 nan 8.240 nan 0.000 0.499 14 G N 2.360 111.145 108.800 -0.025 0.000 2.162 14 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.260 14 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.260 14 G C -0.073 174.794 174.900 -0.056 0.000 0.976 14 G CA 0.477 45.556 45.100 -0.035 0.000 0.655 14 G HN 0.860 nan 8.290 nan 0.000 0.533 15 K N 0.084 120.455 120.400 -0.048 0.000 2.267 15 K HA 0.504 4.823 4.320 -0.001 0.000 0.246 15 K C -0.633 175.925 176.600 -0.071 0.000 0.954 15 K CA -1.192 55.048 56.287 -0.080 0.000 0.824 15 K CB 1.218 33.626 32.500 -0.154 0.000 1.167 15 K HN 0.001 nan 8.250 nan 0.000 0.431 16 N N 1.023 119.660 118.700 -0.106 0.000 2.452 16 N HA 0.022 4.761 4.740 -0.001 0.000 0.266 16 N C 0.790 176.188 175.510 -0.187 0.000 1.175 16 N CA 0.117 53.080 53.050 -0.145 0.000 0.945 16 N CB 1.357 39.762 38.487 -0.135 0.000 1.063 16 N HN 0.763 nan 8.380 nan 0.000 0.472 17 A N 3.184 125.827 122.820 -0.293 0.000 1.902 17 A HA -0.120 4.199 4.320 -0.001 0.000 0.217 17 A C 2.109 179.388 177.584 -0.507 0.000 1.181 17 A CA 1.810 53.646 52.037 -0.335 0.000 0.623 17 A CB -0.576 18.089 19.000 -0.557 0.000 0.818 17 A HN 0.711 nan 8.150 nan 0.000 0.443 18 A N 0.582 122.873 122.820 -0.882 0.000 1.849 18 A HA -0.112 4.208 4.320 -0.001 0.000 0.217 18 A C 0.492 178.031 177.584 -0.076 0.000 1.202 18 A CA 1.996 53.675 52.037 -0.596 0.000 0.629 18 A CB -1.787 16.846 19.000 -0.611 0.000 0.834 18 A HN 0.499 nan 8.150 nan 0.000 0.447 19 P HA -0.042 nan 4.420 nan 0.000 0.217 19 P C 1.417 178.774 177.300 0.094 0.000 1.150 19 P CA 1.776 64.926 63.100 0.083 0.000 0.832 19 P CB -0.130 31.567 31.700 -0.006 0.000 0.787 20 S N -2.001 113.683 115.700 -0.028 0.000 2.458 20 S HA 0.034 4.503 4.470 -0.001 0.000 0.223 20 S C 0.977 175.484 174.600 -0.156 0.000 1.019 20 S CA 0.674 58.787 58.200 -0.144 0.000 0.937 20 S CB -0.423 62.519 63.200 -0.430 0.000 0.788 20 S HN 0.198 nan 8.310 nan 0.000 0.511 21 Y N -0.455 119.936 120.300 0.151 0.000 2.610 21 Y HA 0.350 4.899 4.550 -0.001 0.000 0.254 21 Y C 2.020 177.983 175.900 0.105 0.000 1.110 21 Y CA -0.507 57.674 58.100 0.134 0.000 1.238 21 Y CB -0.283 38.173 38.460 -0.006 0.000 1.322 21 Y HN 0.223 nan 8.280 nan 0.000 0.547 22 G N -0.290 108.603 108.800 0.156 0.000 2.509 22 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.218 22 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.218 22 G C 0.580 175.198 174.900 -0.470 0.000 1.124 22 G CA 0.987 45.967 45.100 -0.199 0.000 0.776 22 G HN 0.324 nan 8.290 nan 0.000 0.547 23 F N -2.111 117.957 119.950 0.197 0.000 2.901 23 F HA 0.360 4.887 4.527 -0.001 0.000 0.329 23 F C -0.194 175.737 175.800 0.218 0.000 1.185 23 F CA -1.983 56.125 58.000 0.180 0.000 1.114 23 F CB -0.357 38.721 39.000 0.129 0.000 1.199 23 F HN -0.024 nan 8.300 nan 0.000 0.513 24 Y N 2.296 122.758 120.300 0.270 0.000 2.335 24 Y HA 0.522 5.072 4.550 -0.001 0.000 0.331 24 Y C 1.074 177.019 175.900 0.076 0.000 1.094 24 Y CA 0.636 58.845 58.100 0.183 0.000 1.253 24 Y CB 0.228 38.786 38.460 0.163 0.000 1.203 24 Y HN 0.419 nan 8.280 nan 0.000 0.508 25 G N 3.501 112.181 108.800 -0.200 0.000 2.578 25 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.275 25 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.275 25 G C 0.623 175.332 174.900 -0.318 0.000 1.271 25 G CA -0.053 44.731 45.100 -0.528 0.000 0.941 25 G HN 0.882 nan 8.290 nan 0.000 0.564 26 c N 0.723 119.145 118.600 -0.298 0.000 2.791 26 c HA 0.345 4.915 4.570 -0.001 0.000 0.270 26 c C 1.922 176.039 174.090 0.045 0.000 1.257 26 c CA 0.697 56.974 56.329 -0.086 0.000 1.699 26 c CB -1.228 41.215 42.510 -0.112 0.000 1.904 26 c HN 0.603 nan 8.230 nan 0.000 0.603 27 N N -1.630 117.114 118.700 0.073 0.000 2.113 27 N HA 0.068 4.807 4.740 -0.001 0.000 0.236 27 N C -0.174 175.396 175.510 0.101 0.000 1.263 27 N CA 0.116 53.223 53.050 0.095 0.000 0.831 27 N CB 0.280 38.851 38.487 0.139 0.000 1.259 27 N HN 0.278 nan 8.380 nan 0.000 0.469 28 c N 2.244 120.932 118.600 0.146 0.000 2.632 28 c HA 0.573 5.142 4.570 -0.001 0.000 0.415 28 c C 1.595 175.771 174.090 0.142 0.000 1.332 28 c CA 0.583 57.003 56.329 0.152 0.000 1.874 28 c CB -0.275 42.376 42.510 0.235 0.000 2.596 28 c HN 0.737 nan 8.230 nan 0.000 0.590 29 G N 2.672 111.540 108.800 0.112 0.000 2.509 29 G HA2 -0.117 3.843 3.960 -0.001 0.000 0.256 29 G HA3 -0.117 3.843 3.960 -0.001 0.000 0.256 29 G C 0.001 174.926 174.900 0.042 0.000 1.152 29 G CA 0.093 45.238 45.100 0.076 0.000 0.951 29 G HN 1.860 nan 8.290 nan 0.000 0.559 30 V N 0.258 120.143 119.914 -0.047 0.000 2.963 30 V HA 0.616 4.735 4.120 -0.001 0.000 0.306 30 V C 1.454 177.571 176.094 0.038 0.000 1.077 30 V CA 1.142 63.433 62.300 -0.014 0.000 1.124 30 V CB 0.598 32.386 31.823 -0.059 0.000 0.987 30 V HN 3.026 nan 8.190 nan 0.000 0.487 31 G N 3.010 111.836 108.800 0.044 0.000 2.610 31 G HA2 -0.014 3.946 3.960 -0.001 0.000 0.304 31 G HA3 -0.014 3.946 3.960 -0.001 0.000 0.304 31 G C -0.278 174.644 174.900 0.038 0.000 1.309 31 G CA -0.245 44.886 45.100 0.051 0.000 0.906 31 G HN 1.473 nan 8.290 nan 0.000 0.521 32 S N -0.438 115.281 115.700 0.032 0.000 2.666 32 S HA 0.695 5.164 4.470 -0.001 0.000 0.279 32 S C 0.975 175.576 174.600 0.001 0.000 1.149 32 S CA -0.491 57.713 58.200 0.007 0.000 1.020 32 S CB 0.795 63.997 63.200 0.003 0.000 1.127 32 S HN 0.751 nan 8.310 nan 0.000 0.537 33 R N -0.499 119.973 120.500 -0.046 0.000 2.649 33 R HA 0.610 4.949 4.340 -0.001 0.000 0.270 33 R C 0.382 176.712 176.300 0.050 0.000 1.105 33 R CA -0.068 56.000 56.100 -0.054 0.000 1.193 33 R CB 0.244 30.369 30.300 -0.292 0.000 1.120 33 R HN 0.757 nan 8.270 nan 0.000 0.561 34 G N 0.072 108.964 108.800 0.154 0.000 2.608 34 G HA2 0.226 4.186 3.960 -0.001 0.000 0.291 34 G HA3 0.226 4.186 3.960 -0.001 0.000 0.291 34 G C -1.504 173.522 174.900 0.211 0.000 1.425 34 G CA -0.867 44.323 45.100 0.150 0.000 0.787 34 G HN 0.323 nan 8.290 nan 0.000 0.484 35 K N 1.278 121.738 120.400 0.100 0.000 2.436 35 K HA 0.240 4.559 4.320 -0.001 0.000 0.282 35 K C -2.176 174.388 176.600 -0.060 0.000 1.044 35 K CA -0.893 55.396 56.287 0.003 0.000 1.028 35 K CB 0.583 33.069 32.500 -0.023 0.000 0.919 35 K HN 0.093 nan 8.250 nan 0.000 0.474 36 P HA -0.027 nan 4.420 nan 0.000 0.267 36 P C -0.086 177.106 177.300 -0.180 0.000 1.205 36 P CA -0.081 62.940 63.100 -0.131 0.000 0.765 36 P CB 0.693 32.300 31.700 -0.156 0.000 0.828 37 K N 1.912 122.139 120.400 -0.288 0.000 2.288 37 K HA -0.016 4.303 4.320 -0.001 0.000 0.201 37 K C 0.559 177.064 176.600 -0.158 0.000 1.048 37 K CA 1.334 57.373 56.287 -0.413 0.000 0.956 37 K CB -0.349 31.509 32.500 -1.071 0.000 0.746 37 K HN 0.671 nan 8.250 nan 0.000 0.461 38 D N -3.046 117.324 120.400 -0.050 0.000 3.213 38 D HA 0.176 4.815 4.640 -0.001 0.000 0.357 38 D C 0.485 176.809 176.300 0.040 0.000 1.446 38 D CA -0.031 54.004 54.000 0.057 0.000 0.893 38 D CB -0.178 40.739 40.800 0.195 0.000 1.466 38 D HN -0.179 nan 8.370 nan 0.000 0.541 39 A N -0.355 122.501 122.820 0.060 0.000 1.897 39 A HA 0.025 4.344 4.320 -0.001 0.000 0.215 39 A C 1.986 179.589 177.584 0.031 0.000 1.181 39 A CA 2.379 54.436 52.037 0.033 0.000 0.620 39 A CB -1.276 17.746 19.000 0.037 0.000 0.821 39 A HN 0.557 nan 8.150 nan 0.000 0.443 40 T N 0.017 114.604 114.554 0.056 0.000 2.684 40 T HA -0.176 4.173 4.350 -0.001 0.000 0.267 40 T C 1.734 176.412 174.700 -0.037 0.000 1.036 40 T CA 1.863 63.953 62.100 -0.016 0.000 1.148 40 T CB -0.430 68.374 68.868 -0.107 0.000 0.863 40 T HN 0.538 nan 8.240 nan 0.000 0.436 41 D N 0.660 121.101 120.400 0.069 0.000 2.149 41 D HA -0.091 4.548 4.640 -0.001 0.000 0.198 41 D C 2.545 178.880 176.300 0.057 0.000 0.990 41 D CA 1.622 55.676 54.000 0.090 0.000 0.839 41 D CB -0.163 40.675 40.800 0.064 0.000 0.948 41 D HN 0.384 nan 8.370 nan 0.000 0.460 42 R N 0.129 120.643 120.500 0.022 0.000 2.096 42 R HA -0.120 4.219 4.340 -0.001 0.000 0.235 42 R C 2.632 178.968 176.300 0.059 0.000 1.127 42 R CA 1.693 57.803 56.100 0.015 0.000 0.968 42 R CB -1.802 28.471 30.300 -0.044 0.000 0.861 42 R HN 0.425 nan 8.270 nan 0.000 0.440 43 c N -0.649 117.958 118.600 0.011 0.000 2.403 43 c HA -0.153 4.416 4.570 -0.001 0.000 0.277 43 c C 2.911 177.004 174.090 0.005 0.000 1.248 43 c CA 0.730 57.049 56.329 -0.017 0.000 1.762 43 c CB -1.257 41.198 42.510 -0.091 0.000 2.014 43 c HN 0.787 nan 8.230 nan 0.000 0.486 44 c N -0.594 118.015 118.600 0.015 0.000 2.467 44 c HA -0.013 4.556 4.570 -0.001 0.000 0.279 44 c C 2.383 176.532 174.090 0.099 0.000 1.347 44 c CA 0.314 56.665 56.329 0.036 0.000 1.748 44 c CB -1.620 40.909 42.510 0.031 0.000 1.977 44 c HN 0.673 nan 8.230 nan 0.000 0.501 45 F N 1.570 121.509 119.950 -0.019 0.000 2.102 45 F HA -0.155 4.372 4.527 -0.001 0.000 0.298 45 F C 2.267 178.049 175.800 -0.029 0.000 1.105 45 F CA 1.806 59.793 58.000 -0.022 0.000 1.239 45 F CB -0.253 38.732 39.000 -0.025 0.000 0.991 45 F HN -0.002 nan 8.300 nan 0.000 0.474 46 V N 0.190 120.263 119.914 0.265 0.000 2.358 46 V HA -0.335 3.785 4.120 -0.001 0.000 0.246 46 V C 2.488 178.587 176.094 0.008 0.000 1.047 46 V CA 2.310 64.699 62.300 0.149 0.000 1.035 46 V CB -1.048 30.849 31.823 0.124 0.000 0.658 46 V HN 0.514 nan 8.190 nan 0.000 0.452 47 H N 0.784 119.779 119.070 -0.126 0.000 2.319 47 H HA -0.204 4.351 4.556 -0.001 0.000 0.297 47 H C 2.390 177.476 175.328 -0.404 0.000 1.097 47 H CA 2.175 58.057 56.048 -0.276 0.000 1.285 47 H CB 0.176 29.751 29.762 -0.311 0.000 1.368 47 H HN 0.382 nan 8.280 nan 0.000 0.495 48 K N -0.326 119.853 120.400 -0.368 0.000 2.148 48 K HA -0.092 4.227 4.320 -0.001 0.000 0.204 48 K C 2.544 178.989 176.600 -0.258 0.000 1.050 48 K CA 1.063 57.136 56.287 -0.356 0.000 0.942 48 K CB 0.027 32.392 32.500 -0.224 0.000 0.724 48 K HN 0.287 nan 8.250 nan 0.000 0.446 49 c N 0.169 118.612 118.600 -0.261 0.000 2.440 49 c HA -0.128 4.442 4.570 -0.001 0.000 0.278 49 c C 2.952 176.980 174.090 -0.104 0.000 1.295 49 c CA 0.242 56.462 56.329 -0.182 0.000 1.738 49 c CB -0.755 41.665 42.510 -0.151 0.000 1.987 49 c HN 0.665 nan 8.230 nan 0.000 0.492 50 c N -0.555 117.968 118.600 -0.128 0.000 2.435 50 c HA -0.108 4.461 4.570 -0.001 0.000 0.279 50 c C 2.512 176.616 174.090 0.023 0.000 1.321 50 c CA 0.766 57.055 56.329 -0.067 0.000 1.752 50 c CB -1.547 40.910 42.510 -0.089 0.000 1.959 50 c HN 0.704 nan 8.230 nan 0.000 0.500 51 Y N 0.314 120.480 120.300 -0.223 0.000 2.497 51 Y HA -0.086 4.464 4.550 -0.001 0.000 0.292 51 Y C 2.491 178.312 175.900 -0.131 0.000 1.137 51 Y CA 0.571 58.552 58.100 -0.199 0.000 1.285 51 Y CB -0.064 38.243 38.460 -0.255 0.000 0.991 51 Y HN 0.395 nan 8.280 nan 0.000 0.556 52 K N 0.070 120.492 120.400 0.037 0.000 2.283 52 K HA -0.117 4.202 4.320 -0.001 0.000 0.202 52 K C 2.032 178.624 176.600 -0.013 0.000 1.048 52 K CA 0.818 57.101 56.287 -0.007 0.000 0.948 52 K CB -0.079 32.402 32.500 -0.031 0.000 0.742 52 K HN 0.198 nan 8.250 nan 0.000 0.458 53 A N 1.178 123.995 122.820 -0.005 0.000 2.206 53 A HA 0.015 4.334 4.320 -0.001 0.000 0.211 53 A C 1.069 178.639 177.584 -0.023 0.000 1.158 53 A CA 0.307 52.336 52.037 -0.012 0.000 0.761 53 A CB -0.259 18.737 19.000 -0.006 0.000 0.801 53 A HN 0.142 nan 8.150 nan 0.000 0.473 54 L N 1.863 123.064 121.223 -0.038 0.000 2.395 54 L HA 0.080 4.420 4.340 -0.001 0.000 0.268 54 L C 1.709 178.544 176.870 -0.059 0.000 1.223 54 L CA 0.143 54.944 54.840 -0.065 0.000 1.093 54 L CB -0.306 41.675 42.059 -0.130 0.000 1.349 54 L HN 0.482 nan 8.230 nan 0.000 0.427 55 T N -3.222 111.307 114.554 -0.041 0.000 2.942 55 T HA -0.071 4.278 4.350 -0.001 0.000 0.265 55 T C 0.836 175.514 174.700 -0.036 0.000 1.062 55 T CA 0.718 62.797 62.100 -0.035 0.000 1.139 55 T CB 0.123 68.976 68.868 -0.025 0.000 0.883 55 T HN 0.476 nan 8.240 nan 0.000 0.468 56 D N 1.070 121.448 120.400 -0.037 0.000 2.720 56 D HA 0.331 4.970 4.640 -0.001 0.000 0.285 56 D C -0.027 176.252 176.300 -0.037 0.000 1.359 56 D CA -0.239 53.741 54.000 -0.032 0.000 0.818 56 D CB 0.549 41.336 40.800 -0.023 0.000 1.108 56 D HN 0.582 nan 8.370 nan 0.000 0.474 57 c N -1.316 117.252 118.600 -0.053 0.000 3.285 57 c HA 0.693 5.262 4.570 -0.001 0.000 0.325 57 c C -0.472 173.559 174.090 -0.098 0.000 1.304 57 c CA -1.022 55.271 56.329 -0.059 0.000 1.319 57 c CB 1.623 44.109 42.510 -0.041 0.000 1.640 57 c HN 0.072 nan 8.230 nan 0.000 0.477 58 S N 1.980 117.620 115.700 -0.099 0.000 2.498 58 S HA 0.629 5.098 4.470 -0.001 0.000 0.324 58 S C -1.170 173.323 174.600 -0.178 0.000 1.071 58 S CA -1.024 57.093 58.200 -0.138 0.000 1.113 58 S CB 1.163 64.304 63.200 -0.099 0.000 0.976 58 S HN 0.749 nan 8.310 nan 0.000 0.462 59 P HA -0.101 nan 4.420 nan 0.000 0.222 59 P C 0.964 178.144 177.300 -0.200 0.000 1.147 59 P CA 0.832 63.687 63.100 -0.409 0.000 0.790 59 P CB 0.226 31.192 31.700 -1.223 0.000 0.780 60 K N 0.397 120.694 120.400 -0.171 0.000 2.076 60 K HA -0.043 4.277 4.320 -0.001 0.000 0.204 60 K C 1.768 178.298 176.600 -0.116 0.000 1.051 60 K CA 1.890 58.102 56.287 -0.124 0.000 0.949 60 K CB -0.069 32.370 32.500 -0.102 0.000 0.726 60 K HN 0.163 nan 8.250 nan 0.000 0.443 61 T N -2.352 112.143 114.554 -0.098 0.000 2.959 61 T HA 0.161 4.510 4.350 -0.001 0.000 0.254 61 T C -0.027 174.629 174.700 -0.072 0.000 1.003 61 T CA -0.538 61.511 62.100 -0.084 0.000 0.950 61 T CB 0.202 69.028 68.868 -0.070 0.000 1.090 61 T HN -0.071 nan 8.240 nan 0.000 0.503 62 D N 2.973 123.336 120.400 -0.062 0.000 2.295 62 D HA 0.359 4.999 4.640 -0.001 0.000 0.248 62 D C -0.409 175.870 176.300 -0.035 0.000 1.154 62 D CA 0.168 54.146 54.000 -0.036 0.000 0.857 62 D CB 1.749 42.540 40.800 -0.014 0.000 1.117 62 D HN 0.275 nan 8.370 nan 0.000 0.468 63 S N 2.521 118.188 115.700 -0.055 0.000 2.545 63 S HA 0.380 4.850 4.470 -0.001 0.000 0.275 63 S C -0.712 173.872 174.600 -0.027 0.000 1.299 63 S CA -0.579 57.550 58.200 -0.119 0.000 1.048 63 S CB 0.141 63.284 63.200 -0.095 0.000 0.938 63 S HN 0.340 nan 8.310 nan 0.000 0.496 64 Y N 1.452 121.801 120.300 0.082 0.000 2.630 64 Y HA 0.791 5.340 4.550 -0.001 0.000 0.337 64 Y C -0.123 175.861 175.900 0.140 0.000 1.051 64 Y CA -1.393 56.763 58.100 0.093 0.000 1.121 64 Y CB 0.568 39.084 38.460 0.092 0.000 1.299 64 Y HN 0.569 nan 8.280 nan 0.000 0.498 65 S N 1.079 117.013 115.700 0.391 0.000 2.475 65 S HA 0.759 5.228 4.470 -0.001 0.000 0.298 65 S C -1.262 173.606 174.600 0.445 0.000 1.119 65 S CA -0.490 57.884 58.200 0.289 0.000 1.085 65 S CB 0.736 64.023 63.200 0.144 0.000 1.028 65 S HN 1.049 nan 8.310 nan 0.000 0.489 66 Y N -0.067 120.385 120.300 0.253 0.000 2.655 66 Y HA 0.820 5.369 4.550 -0.001 0.000 0.336 66 Y C -0.806 175.205 175.900 0.185 0.000 1.154 66 Y CA -0.900 57.336 58.100 0.225 0.000 1.055 66 Y CB 0.940 39.578 38.460 0.297 0.000 1.295 66 Y HN 0.870 nan 8.280 nan 0.000 0.465 67 S N 1.553 117.376 115.700 0.205 0.000 2.566 67 S HA 0.482 4.952 4.470 -0.001 0.000 0.298 67 S C -1.722 173.083 174.600 0.341 0.000 1.083 67 S CA -0.605 57.650 58.200 0.092 0.000 0.978 67 S CB 1.911 65.162 63.200 0.084 0.000 1.073 67 S HN 1.169 nan 8.310 nan 0.000 0.491 68 W N 4.158 125.493 121.300 0.059 0.000 2.443 68 W HA 0.388 5.047 4.660 -0.001 0.000 0.303 68 W C -0.730 175.831 176.519 0.070 0.000 0.991 68 W CA -0.725 56.701 57.345 0.136 0.000 1.522 68 W CB 0.773 30.330 29.460 0.161 0.000 1.315 68 W HN 0.765 nan 8.180 nan 0.000 0.419 69 K N 1.831 122.093 120.400 -0.230 0.000 2.462 69 K HA -0.017 4.303 4.320 -0.001 0.000 0.257 69 K C 0.211 176.507 176.600 -0.508 0.000 1.062 69 K CA -0.342 55.779 56.287 -0.276 0.000 0.923 69 K CB 0.276 32.676 32.500 -0.167 0.000 1.210 69 K HN 0.282 nan 8.250 nan 0.000 0.502 70 D N 2.505 122.714 120.400 -0.318 0.000 2.512 70 D HA -0.076 4.563 4.640 -0.001 0.000 0.283 70 D C -0.022 176.008 176.300 -0.449 0.000 1.456 70 D CA 0.461 54.275 54.000 -0.311 0.000 1.224 70 D CB -0.161 40.537 40.800 -0.170 0.000 1.140 70 D HN 0.390 nan 8.370 nan 0.000 0.553 71 K N -0.635 119.293 120.400 -0.787 0.000 3.349 71 K HA -0.149 4.170 4.320 -0.001 0.000 0.310 71 K C -0.469 175.605 176.600 -0.877 0.000 1.267 71 K CA 0.884 56.648 56.287 -0.870 0.000 0.920 71 K CB -2.032 30.299 32.500 -0.281 0.000 1.240 71 K HN 0.578 nan 8.250 nan 0.000 0.453 72 T N 0.519 114.587 114.554 -0.810 0.000 2.829 72 T HA 0.660 5.009 4.350 -0.001 0.000 0.280 72 T C 0.629 175.269 174.700 -0.100 0.000 0.999 72 T CA -0.674 61.233 62.100 -0.323 0.000 0.983 72 T CB 1.922 70.680 68.868 -0.183 0.000 0.968 72 T HN 0.052 nan 8.240 nan 0.000 0.446 73 I N 2.579 123.239 120.570 0.150 0.000 2.365 73 I HA 0.470 4.639 4.170 -0.001 0.000 0.291 73 I C -0.552 175.671 176.117 0.176 0.000 1.004 73 I CA -0.792 60.687 61.300 0.299 0.000 1.311 73 I CB 1.337 39.503 38.000 0.276 0.000 1.401 73 I HN 0.258 nan 8.210 nan 0.000 0.491 74 V N 5.762 125.816 119.914 0.233 0.000 2.482 74 V HA 0.219 4.338 4.120 -0.001 0.000 0.295 74 V C -0.256 175.967 176.094 0.215 0.000 1.026 74 V CA -0.705 61.691 62.300 0.160 0.000 0.856 74 V CB 1.539 33.429 31.823 0.112 0.000 1.001 74 V HN 0.823 nan 8.190 nan 0.000 0.424 75 c N 4.543 123.228 118.600 0.141 0.000 2.637 75 c HA 0.574 5.144 4.570 -0.001 0.000 0.418 75 c C 1.526 175.695 174.090 0.131 0.000 1.319 75 c CA 0.388 56.800 56.329 0.138 0.000 1.949 75 c CB 0.022 42.537 42.510 0.008 0.000 2.639 75 c HN 1.079 nan 8.230 nan 0.000 0.594 76 G N 1.972 110.875 108.800 0.172 0.000 2.666 76 G HA2 0.248 4.207 3.960 -0.001 0.000 0.207 76 G HA3 0.248 4.207 3.960 -0.001 0.000 0.207 76 G C -0.422 174.531 174.900 0.087 0.000 1.481 76 G CA -0.409 44.767 45.100 0.126 0.000 1.071 76 G HN 0.751 nan 8.290 nan 0.000 0.572 77 K N 0.962 121.407 120.400 0.076 0.000 2.310 77 K HA 0.195 4.515 4.320 -0.001 0.000 0.290 77 K C -0.730 175.911 176.600 0.068 0.000 1.077 77 K CA 0.112 56.434 56.287 0.057 0.000 0.922 77 K CB -0.394 32.133 32.500 0.044 0.000 1.057 77 K HN 0.491 nan 8.250 nan 0.000 0.479 78 N N 2.056 120.792 118.700 0.059 0.000 2.525 78 N HA 0.149 4.889 4.740 -0.001 0.000 0.270 78 N C -1.459 174.075 175.510 0.040 0.000 1.321 78 N CA -1.087 52.002 53.050 0.065 0.000 0.797 78 N CB 1.071 39.606 38.487 0.080 0.000 1.529 78 N HN 0.608 nan 8.380 nan 0.000 0.491 79 N N -0.243 118.480 118.700 0.038 0.000 2.399 79 N HA 0.264 5.003 4.740 -0.001 0.000 0.250 79 N C -2.229 173.289 175.510 0.013 0.000 1.272 79 N CA -1.025 52.038 53.050 0.022 0.000 0.928 79 N CB 0.447 38.945 38.487 0.018 0.000 1.158 79 N HN 0.210 nan 8.380 nan 0.000 0.463 80 P HA -0.206 nan 4.420 nan 0.000 0.216 80 P C 1.041 178.336 177.300 -0.009 0.000 1.154 80 P CA 0.983 64.081 63.100 -0.003 0.000 0.865 80 P CB -0.034 31.664 31.700 -0.003 0.000 0.789 81 c N -1.454 117.142 118.600 -0.007 0.000 2.440 81 c HA -0.031 4.538 4.570 -0.001 0.000 0.278 81 c C 2.504 176.584 174.090 -0.016 0.000 1.295 81 c CA 0.541 56.861 56.329 -0.016 0.000 1.738 81 c CB -1.871 40.628 42.510 -0.018 0.000 1.987 81 c HN 0.099 nan 8.230 nan 0.000 0.492 82 L N 0.230 121.457 121.223 0.006 0.000 2.179 82 L HA -0.055 4.284 4.340 -0.001 0.000 0.208 82 L C 2.634 179.473 176.870 -0.052 0.000 1.096 82 L CA 1.184 56.041 54.840 0.028 0.000 0.779 82 L CB -0.609 41.512 42.059 0.103 0.000 0.922 82 L HN 0.339 nan 8.230 nan 0.000 0.443 83 K N -0.128 120.249 120.400 -0.039 0.000 2.020 83 K HA -0.223 4.096 4.320 -0.001 0.000 0.212 83 K C 2.222 178.763 176.600 -0.098 0.000 1.050 83 K CA 1.458 57.706 56.287 -0.066 0.000 0.929 83 K CB -0.142 32.341 32.500 -0.028 0.000 0.714 83 K HN 0.295 nan 8.250 nan 0.000 0.443 84 Q N 0.589 120.351 119.800 -0.064 0.000 2.061 84 Q HA -0.236 4.104 4.340 -0.001 0.000 0.204 84 Q C 2.186 178.149 176.000 -0.062 0.000 0.984 84 Q CA 1.436 57.209 55.803 -0.050 0.000 0.846 84 Q CB -0.194 28.527 28.738 -0.028 0.000 0.902 84 Q HN 0.453 nan 8.270 nan 0.000 0.421 85 E N 0.147 120.298 120.200 -0.082 0.000 2.058 85 E HA -0.208 4.141 4.350 -0.001 0.000 0.194 85 E C 2.207 178.680 176.600 -0.211 0.000 0.997 85 E CA 1.342 57.703 56.400 -0.065 0.000 0.801 85 E CB -0.116 29.560 29.700 -0.040 0.000 0.746 85 E HN 0.368 nan 8.360 nan 0.000 0.450 86 c N 1.370 119.606 118.600 -0.606 0.000 2.429 86 c HA -0.084 4.486 4.570 -0.001 0.000 0.277 86 c C 2.459 176.331 174.090 -0.363 0.000 1.262 86 c CA 0.962 56.710 56.329 -0.969 0.000 1.733 86 c CB -0.878 41.004 42.510 -1.047 0.000 2.010 86 c HN 0.450 nan 8.230 nan 0.000 0.483 87 E N -0.175 119.902 120.200 -0.206 0.000 2.150 87 E HA -0.141 4.209 4.350 -0.001 0.000 0.193 87 E C 2.289 178.865 176.600 -0.040 0.000 0.985 87 E CA 1.368 57.709 56.400 -0.098 0.000 0.814 87 E CB -0.591 29.071 29.700 -0.063 0.000 0.752 87 E HN 0.764 nan 8.360 nan 0.000 0.466 88 c N 1.517 120.119 118.600 0.003 0.000 2.413 88 c HA -0.151 4.418 4.570 -0.001 0.000 0.278 88 c C 2.308 176.494 174.090 0.160 0.000 1.224 88 c CA 0.898 57.281 56.329 0.091 0.000 1.732 88 c CB -0.836 41.764 42.510 0.151 0.000 2.050 88 c HN 0.416 nan 8.230 nan 0.000 0.463 89 D N 0.471 120.971 120.400 0.167 0.000 2.123 89 D HA -0.157 4.483 4.640 -0.001 0.000 0.196 89 D C 2.075 178.335 176.300 -0.068 0.000 0.992 89 D CA 1.309 55.360 54.000 0.085 0.000 0.833 89 D CB -0.513 40.374 40.800 0.145 0.000 0.954 89 D HN 0.583 nan 8.370 nan 0.000 0.455 90 K N 0.717 121.067 120.400 -0.083 0.000 2.032 90 K HA -0.119 4.200 4.320 -0.001 0.000 0.209 90 K C 2.020 178.584 176.600 -0.059 0.000 1.048 90 K CA 1.539 57.775 56.287 -0.085 0.000 0.927 90 K CB -0.127 32.330 32.500 -0.072 0.000 0.712 90 K HN 0.038 nan 8.250 nan 0.000 0.441 91 A N 0.714 123.509 122.820 -0.040 0.000 1.933 91 A HA -0.115 4.204 4.320 -0.001 0.000 0.218 91 A C 2.274 179.816 177.584 -0.069 0.000 1.175 91 A CA 1.628 53.645 52.037 -0.033 0.000 0.628 91 A CB -0.760 18.235 19.000 -0.010 0.000 0.814 91 A HN 0.266 nan 8.150 nan 0.000 0.444 92 V N -0.359 119.484 119.914 -0.119 0.000 2.427 92 V HA -0.116 4.003 4.120 -0.001 0.000 0.248 92 V C 2.775 178.722 176.094 -0.245 0.000 1.051 92 V CA 2.075 64.235 62.300 -0.233 0.000 1.048 92 V CB -0.593 30.918 31.823 -0.519 0.000 0.666 92 V HN 0.591 nan 8.190 nan 0.000 0.456 93 A N -0.249 122.446 122.820 -0.208 0.000 1.898 93 A HA -0.121 4.198 4.320 -0.001 0.000 0.216 93 A C 2.120 179.639 177.584 -0.108 0.000 1.181 93 A CA 1.989 53.919 52.037 -0.179 0.000 0.620 93 A CB -0.524 18.392 19.000 -0.140 0.000 0.819 93 A HN 0.563 nan 8.150 nan 0.000 0.442 94 I N -1.077 119.455 120.570 -0.063 0.000 2.252 94 I HA -0.261 3.909 4.170 -0.001 0.000 0.245 94 I C 2.694 178.788 176.117 -0.038 0.000 1.102 94 I CA 1.067 62.353 61.300 -0.023 0.000 1.385 94 I CB -0.353 37.645 38.000 -0.002 0.000 1.064 94 I HN 0.562 nan 8.210 nan 0.000 0.414 95 c N 0.857 119.419 118.600 -0.064 0.000 2.436 95 c HA -0.162 4.407 4.570 -0.001 0.000 0.277 95 c C 2.729 176.776 174.090 -0.072 0.000 1.241 95 c CA 0.701 56.994 56.329 -0.059 0.000 1.721 95 c CB -0.871 41.600 42.510 -0.065 0.000 2.043 95 c HN 0.369 nan 8.230 nan 0.000 0.472 96 L N 1.912 123.050 121.223 -0.142 0.000 1.971 96 L HA -0.161 4.179 4.340 -0.001 0.000 0.215 96 L C 2.808 179.652 176.870 -0.044 0.000 1.072 96 L CA 2.336 57.075 54.840 -0.168 0.000 0.758 96 L CB -1.447 40.346 42.059 -0.443 0.000 0.889 96 L HN 0.463 nan 8.230 nan 0.000 0.433 97 R N -0.206 120.266 120.500 -0.046 0.000 2.119 97 R HA -0.229 4.111 4.340 -0.001 0.000 0.246 97 R C 1.734 178.046 176.300 0.020 0.000 1.146 97 R CA 2.154 58.257 56.100 0.004 0.000 0.962 97 R CB -0.568 29.740 30.300 0.012 0.000 0.863 97 R HN 0.385 nan 8.270 nan 0.000 0.442 98 D N 0.525 120.930 120.400 0.009 0.000 2.178 98 D HA -0.097 4.543 4.640 -0.001 0.000 0.201 98 D C 0.276 176.593 176.300 0.028 0.000 0.980 98 D CA 1.151 55.160 54.000 0.016 0.000 0.842 98 D CB -0.222 40.581 40.800 0.006 0.000 0.948 98 D HN 0.409 nan 8.370 nan 0.000 0.472 99 N N 0.045 118.769 118.700 0.040 0.000 2.538 99 N HA 0.198 4.937 4.740 -0.001 0.000 0.291 99 N C 0.772 176.342 175.510 0.101 0.000 1.323 99 N CA -0.053 53.034 53.050 0.061 0.000 0.934 99 N CB 0.807 39.328 38.487 0.056 0.000 1.255 99 N HN 0.026 nan 8.380 nan 0.000 0.509 100 L N 0.350 121.626 121.223 0.087 0.000 2.529 100 L HA 0.046 4.385 4.340 -0.001 0.000 0.223 100 L C 0.701 177.629 176.870 0.098 0.000 1.113 100 L CA 0.673 55.575 54.840 0.103 0.000 0.861 100 L CB 0.206 42.296 42.059 0.052 0.000 1.012 100 L HN 0.335 nan 8.230 nan 0.000 0.461 101 D N -2.499 117.948 120.400 0.080 0.000 2.325 101 D HA -0.042 4.597 4.640 -0.001 0.000 0.225 101 D C 1.168 177.519 176.300 0.085 0.000 1.096 101 D CA 0.281 54.322 54.000 0.069 0.000 0.844 101 D CB 0.442 41.269 40.800 0.046 0.000 0.925 101 D HN 0.003 nan 8.370 nan 0.000 0.513 102 T N -1.103 113.525 114.554 0.123 0.000 3.009 102 T HA 0.018 4.368 4.350 -0.001 0.000 0.267 102 T C -0.043 174.766 174.700 0.182 0.000 0.942 102 T CA -0.548 61.626 62.100 0.123 0.000 0.883 102 T CB 0.133 69.059 68.868 0.096 0.000 1.192 102 T HN 0.161 nan 8.240 nan 0.000 0.524 103 Y N 3.843 124.204 120.300 0.103 0.000 2.987 103 Y HA 0.091 4.640 4.550 -0.001 0.000 0.339 103 Y C 0.340 176.334 175.900 0.157 0.000 1.272 103 Y CA 0.028 58.224 58.100 0.160 0.000 1.562 103 Y CB 0.273 38.786 38.460 0.088 0.000 1.253 103 Y HN 0.010 nan 8.280 nan 0.000 0.604 104 N N 5.637 124.263 118.700 -0.124 0.000 2.569 104 N HA 0.076 4.816 4.740 -0.001 0.000 0.254 104 N C 0.347 175.691 175.510 -0.278 0.000 1.004 104 N CA -0.467 52.464 53.050 -0.199 0.000 0.904 104 N CB 0.874 39.087 38.487 -0.458 0.000 1.165 104 N HN 0.837 nan 8.380 nan 0.000 0.513 105 K N 2.381 122.777 120.400 -0.005 0.000 2.442 105 K HA -0.082 4.238 4.320 -0.001 0.000 0.199 105 K C 0.356 176.907 176.600 -0.082 0.000 1.044 105 K CA 1.127 57.455 56.287 0.068 0.000 0.941 105 K CB 0.152 32.725 32.500 0.121 0.000 0.759 105 K HN 0.239 nan 8.250 nan 0.000 0.472 106 N N -0.010 118.559 118.700 -0.218 0.000 2.354 106 N HA -0.084 4.655 4.740 -0.001 0.000 0.179 106 N C 0.642 176.087 175.510 -0.107 0.000 1.021 106 N CA 0.888 53.815 53.050 -0.206 0.000 0.887 106 N CB -0.031 38.270 38.487 -0.311 0.000 0.974 106 N HN 0.325 nan 8.380 nan 0.000 0.437 107 Y N 1.123 121.244 120.300 -0.297 0.000 2.482 107 Y HA 0.213 4.762 4.550 -0.001 0.000 0.270 107 Y C 2.051 177.589 175.900 -0.603 0.000 1.152 107 Y CA -0.488 57.318 58.100 -0.489 0.000 1.292 107 Y CB -0.200 37.683 38.460 -0.962 0.000 1.070 107 Y HN -0.057 nan 8.280 nan 0.000 0.528 108 K N 0.924 121.179 120.400 -0.242 0.000 2.044 108 K HA -0.140 4.179 4.320 -0.001 0.000 0.210 108 K C 0.075 176.737 176.600 0.104 0.000 1.049 108 K CA 1.350 57.639 56.287 0.003 0.000 0.927 108 K CB -0.269 32.299 32.500 0.113 0.000 0.713 108 K HN 0.226 nan 8.250 nan 0.000 0.443 109 I N 1.233 121.836 120.570 0.054 0.000 2.460 109 I HA 0.097 4.267 4.170 -0.001 0.000 0.277 109 I C -1.007 175.166 176.117 0.093 0.000 1.057 109 I CA -0.823 60.512 61.300 0.059 0.000 1.179 109 I CB 0.766 38.702 38.000 -0.107 0.000 1.329 109 I HN -0.019 nan 8.210 nan 0.000 0.478 110 Y N 8.170 128.496 120.300 0.042 0.000 2.334 110 Y HA 0.418 4.967 4.550 -0.001 0.000 0.328 110 Y C -1.790 174.129 175.900 0.031 0.000 1.130 110 Y CA -2.259 55.844 58.100 0.006 0.000 1.163 110 Y CB 1.440 39.870 38.460 -0.051 0.000 1.207 110 Y HN 0.339 nan 8.280 nan 0.000 0.471 111 P HA 0.083 nan 4.420 nan 0.000 0.241 111 P C -0.272 176.981 177.300 -0.078 0.000 1.760 111 P CA 0.258 63.201 63.100 -0.262 0.000 1.081 111 P CB 0.182 31.664 31.700 -0.364 0.000 1.975 112 K N 1.584 122.059 120.400 0.125 0.000 2.103 112 K HA -0.124 4.195 4.320 -0.001 0.000 0.207 112 K C -0.711 175.967 176.600 0.131 0.000 1.048 112 K CA 1.535 57.952 56.287 0.217 0.000 0.930 112 K CB -1.358 31.258 32.500 0.193 0.000 0.716 112 K HN 0.344 nan 8.250 nan 0.000 0.444 113 P HA -0.147 nan 4.420 nan 0.000 0.221 113 P C 0.721 178.049 177.300 0.046 0.000 1.145 113 P CA 1.131 64.262 63.100 0.052 0.000 0.795 113 P CB 0.049 31.768 31.700 0.032 0.000 0.775 114 L N -2.489 118.759 121.223 0.042 0.000 2.558 114 L HA 0.046 4.386 4.340 -0.001 0.000 0.225 114 L C 0.920 177.838 176.870 0.080 0.000 1.128 114 L CA -0.224 54.638 54.840 0.037 0.000 0.868 114 L CB -0.663 41.390 42.059 -0.010 0.000 1.006 114 L HN -0.096 nan 8.230 nan 0.000 0.454 115 c N 1.301 119.975 118.600 0.123 0.000 2.679 115 c HA 0.030 4.599 4.570 -0.001 0.000 0.417 115 c C 1.246 175.380 174.090 0.073 0.000 1.302 115 c CA -0.715 55.689 56.329 0.125 0.000 1.973 115 c CB -0.163 42.422 42.510 0.124 0.000 2.715 115 c HN 0.274 nan 8.230 nan 0.000 0.628 116 K N 2.349 122.782 120.400 0.055 0.000 2.436 116 K HA 0.048 4.367 4.320 -0.001 0.000 0.275 116 K C 0.199 176.831 176.600 0.053 0.000 0.999 116 K CA 0.314 56.626 56.287 0.042 0.000 0.980 116 K CB 0.441 32.956 32.500 0.025 0.000 0.919 116 K HN 0.600 nan 8.250 nan 0.000 0.484 117 K N 1.342 121.772 120.400 0.050 0.000 2.489 117 K HA 0.033 4.352 4.320 -0.001 0.000 0.278 117 K C 0.117 176.769 176.600 0.086 0.000 1.000 117 K CA -0.282 56.041 56.287 0.059 0.000 1.012 117 K CB 0.475 33.001 32.500 0.044 0.000 0.903 117 K HN 0.569 nan 8.250 nan 0.000 0.485 118 A N 3.258 126.147 122.820 0.115 0.000 2.425 118 A HA 0.042 4.362 4.320 -0.001 0.000 0.249 118 A C -0.125 177.580 177.584 0.202 0.000 1.084 118 A CA -0.487 51.685 52.037 0.224 0.000 0.781 118 A CB 0.195 19.305 19.000 0.182 0.000 1.019 118 A HN 0.686 nan 8.150 nan 0.000 0.490 119 D N 0.360 120.936 120.400 0.294 0.000 2.369 119 D HA 0.192 4.831 4.640 -0.001 0.000 0.241 119 D C -0.065 176.362 176.300 0.212 0.000 1.271 119 D CA 0.245 54.372 54.000 0.212 0.000 0.942 119 D CB 0.428 41.331 40.800 0.172 0.000 1.129 119 D HN 0.631 nan 8.370 nan 0.000 0.476 120 D N -0.643 119.835 120.400 0.130 0.000 2.389 120 D HA 0.057 4.697 4.640 -0.001 0.000 0.247 120 D C -0.073 176.292 176.300 0.107 0.000 1.128 120 D CA -0.312 53.737 54.000 0.081 0.000 0.884 120 D CB 0.504 41.334 40.800 0.050 0.000 1.194 120 D HN 0.167 nan 8.370 nan 0.000 0.441 121 c N 0.000 118.620 118.600 0.033 0.000 2.653 121 c HA 0.000 4.569 4.570 -0.001 0.000 0.325 121 c CA 0.000 56.346 56.329 0.029 0.000 1.963 121 c CB 0.000 42.481 42.510 -0.049 0.000 2.134 121 c HN 0.000 nan 8.230 nan 0.000 0.568