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 3i03_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLFELGKMIL QETGKNPAKS YGAYGcNcGV LGRGKPKDAT DRccYVHKcc DATA SEQUENCE YKKLTGcDPK KDRYSYSWKD KTIVcGENNP cLKELcEcDK AVAIcLRENL DATA SEQUENCE GTYNKKYRYH LKPFcKKADP 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.610 174.600 0.017 0.000 1.055 1 S CA 0.000 58.166 58.200 -0.058 0.000 1.107 1 S CB 0.000 63.089 63.200 -0.185 0.000 0.593 2 L N 0.490 121.711 121.223 -0.002 0.000 2.265 2 L HA 0.038 4.380 4.340 0.004 0.000 0.215 2 L C 2.135 179.144 176.870 0.233 0.000 1.117 2 L CA 1.422 56.328 54.840 0.109 0.000 0.782 2 L CB -0.657 41.449 42.059 0.078 0.000 0.914 2 L HN 0.660 nan 8.230 nan 0.000 0.441 3 F N 0.252 120.205 119.950 0.005 0.000 2.113 3 F HA -0.220 4.308 4.527 0.002 0.000 0.297 3 F C 2.491 178.289 175.800 -0.003 0.000 1.103 3 F CA 0.598 58.594 58.000 -0.006 0.000 1.248 3 F CB -0.004 38.979 39.000 -0.029 0.000 0.999 3 F HN 0.072 nan 8.300 nan 0.000 0.475 4 E N 0.459 120.739 120.200 0.133 0.000 2.072 4 E HA -0.199 4.153 4.350 0.004 0.000 0.191 4 E C 1.831 178.497 176.600 0.109 0.000 0.985 4 E CA 0.668 57.120 56.400 0.087 0.000 0.801 4 E CB -0.392 29.080 29.700 -0.381 0.000 0.750 4 E HN 0.198 nan 8.360 nan 0.000 0.452 5 L N 0.345 121.646 121.223 0.130 0.000 2.017 5 L HA -0.034 4.308 4.340 0.004 0.000 0.208 5 L C 2.101 179.019 176.870 0.080 0.000 1.073 5 L CA 2.391 57.307 54.840 0.128 0.000 0.745 5 L CB -1.059 41.124 42.059 0.208 0.000 0.894 5 L HN 0.173 nan 8.230 nan 0.000 0.432 6 G N -0.870 108.003 108.800 0.121 0.000 2.418 6 G HA2 -0.329 3.633 3.960 0.004 0.000 0.217 6 G HA3 -0.329 3.633 3.960 0.004 0.000 0.217 6 G C 1.735 176.670 174.900 0.059 0.000 1.158 6 G CA 0.880 46.039 45.100 0.098 0.000 0.771 6 G HN 0.458 nan 8.290 nan 0.000 0.545 7 K N -0.358 120.089 120.400 0.080 0.000 2.057 7 K HA 0.034 4.356 4.320 0.004 0.000 0.207 7 K C 2.615 179.243 176.600 0.047 0.000 1.049 7 K CA 1.046 57.370 56.287 0.063 0.000 0.931 7 K CB -0.215 32.368 32.500 0.138 0.000 0.714 7 K HN 0.289 nan 8.250 nan 0.000 0.440 8 M N 0.428 120.059 119.600 0.052 0.000 2.117 8 M HA -0.171 4.311 4.480 0.004 0.000 0.262 8 M C 2.104 178.380 176.300 -0.041 0.000 1.065 8 M CA 1.535 56.821 55.300 -0.023 0.000 1.114 8 M CB -0.249 32.269 32.600 -0.136 0.000 1.361 8 M HN 0.177 nan 8.290 nan 0.000 0.408 9 I N -0.058 120.484 120.570 -0.048 0.000 2.286 9 I HA -0.286 3.886 4.170 0.004 0.000 0.248 9 I C 2.380 178.480 176.117 -0.029 0.000 1.115 9 I CA 0.821 62.080 61.300 -0.069 0.000 1.392 9 I CB -0.341 37.614 38.000 -0.075 0.000 1.065 9 I HN 0.270 nan 8.210 nan 0.000 0.418 10 L N 0.622 121.829 121.223 -0.028 0.000 2.056 10 L HA -0.231 4.112 4.340 0.004 0.000 0.207 10 L C 2.471 179.274 176.870 -0.112 0.000 1.078 10 L CA 1.857 56.667 54.840 -0.049 0.000 0.749 10 L CB -0.636 41.387 42.059 -0.061 0.000 0.901 10 L HN 0.212 nan 8.230 nan 0.000 0.433 11 Q N -0.815 118.866 119.800 -0.197 0.000 2.084 11 Q HA -0.184 4.158 4.340 0.004 0.000 0.202 11 Q C 2.101 178.013 176.000 -0.146 0.000 0.978 11 Q CA 1.743 57.291 55.803 -0.425 0.000 0.844 11 Q CB -0.109 28.123 28.738 -0.844 0.000 0.898 11 Q HN 0.544 nan 8.270 nan 0.000 0.426 12 E N -0.332 119.875 120.200 0.012 0.000 2.051 12 E HA -0.104 4.248 4.350 0.004 0.000 0.189 12 E C 2.178 178.816 176.600 0.063 0.000 0.979 12 E CA 1.832 58.303 56.400 0.118 0.000 0.803 12 E CB -0.084 29.662 29.700 0.078 0.000 0.761 12 E HN 0.479 nan 8.360 nan 0.000 0.451 13 T N -3.178 111.388 114.554 0.020 0.000 3.044 13 T HA 0.204 4.557 4.350 0.004 0.000 0.255 13 T C 1.628 176.336 174.700 0.014 0.000 1.073 13 T CA 1.048 63.165 62.100 0.028 0.000 1.125 13 T CB 0.358 69.269 68.868 0.072 0.000 0.908 13 T HN 0.264 nan 8.240 nan 0.000 0.480 14 G N 1.678 110.476 108.800 -0.003 0.000 2.184 14 G HA2 -0.228 3.734 3.960 0.004 0.000 0.264 14 G HA3 -0.228 3.734 3.960 0.004 0.000 0.264 14 G C 0.047 174.930 174.900 -0.028 0.000 0.975 14 G CA 0.267 45.355 45.100 -0.020 0.000 0.642 14 G HN 0.632 nan 8.290 nan 0.000 0.536 15 K N 0.774 121.166 120.400 -0.013 0.000 2.143 15 K HA 0.267 4.589 4.320 0.004 0.000 0.272 15 K C 0.282 176.878 176.600 -0.007 0.000 1.001 15 K CA -1.017 55.245 56.287 -0.042 0.000 0.915 15 K CB 0.753 33.196 32.500 -0.095 0.000 1.047 15 K HN 0.209 nan 8.250 nan 0.000 0.458 16 N N 3.815 122.496 118.700 -0.031 0.000 2.417 16 N HA -0.041 4.701 4.740 0.004 0.000 0.272 16 N C -1.834 173.695 175.510 0.031 0.000 1.304 16 N CA -0.891 52.157 53.050 -0.003 0.000 0.906 16 N CB 0.693 39.174 38.487 -0.009 0.000 1.135 16 N HN 0.180 nan 8.380 nan 0.000 0.483 17 P HA -0.084 nan 4.420 nan 0.000 0.215 17 P C 0.869 178.272 177.300 0.173 0.000 1.157 17 P CA 1.466 64.681 63.100 0.193 0.000 0.863 17 P CB 0.132 31.921 31.700 0.148 0.000 0.787 18 A N -0.120 122.775 122.820 0.126 0.000 1.902 18 A HA -0.223 4.099 4.320 0.004 0.000 0.217 18 A C 2.297 179.958 177.584 0.128 0.000 1.181 18 A CA 1.887 54.006 52.037 0.137 0.000 0.623 18 A CB -1.177 17.897 19.000 0.123 0.000 0.818 18 A HN 0.121 nan 8.150 nan 0.000 0.443 19 K N -0.606 119.845 120.400 0.084 0.000 2.025 19 K HA -0.068 4.254 4.320 0.004 0.000 0.207 19 K C 2.128 178.716 176.600 -0.021 0.000 1.049 19 K CA 1.620 57.955 56.287 0.079 0.000 0.933 19 K CB -0.163 32.368 32.500 0.052 0.000 0.714 19 K HN 0.391 nan 8.250 nan 0.000 0.438 20 S N -0.760 114.843 115.700 -0.162 0.000 2.425 20 S HA -0.001 4.471 4.470 0.004 0.000 0.225 20 S C 0.598 174.887 174.600 -0.518 0.000 1.024 20 S CA 0.611 58.533 58.200 -0.462 0.000 0.951 20 S CB 0.056 62.669 63.200 -0.978 0.000 0.796 20 S HN 0.365 nan 8.310 nan 0.000 0.498 21 Y N -0.587 119.782 120.300 0.115 0.000 2.610 21 Y HA 0.368 4.920 4.550 0.004 0.000 0.254 21 Y C 2.011 177.987 175.900 0.127 0.000 1.110 21 Y CA -0.550 57.615 58.100 0.109 0.000 1.238 21 Y CB -0.432 38.041 38.460 0.021 0.000 1.322 21 Y HN 0.204 nan 8.280 nan 0.000 0.547 22 G N 0.346 109.285 108.800 0.232 0.000 2.509 22 G HA2 0.103 4.066 3.960 0.004 0.000 0.218 22 G HA3 0.103 4.066 3.960 0.004 0.000 0.218 22 G C 1.122 176.148 174.900 0.211 0.000 1.124 22 G CA 0.991 46.218 45.100 0.211 0.000 0.776 22 G HN 0.349 nan 8.290 nan 0.000 0.547 23 A N -1.438 121.506 122.820 0.207 0.000 2.538 23 A HA 0.462 4.784 4.320 0.004 0.000 0.276 23 A C -0.394 177.295 177.584 0.175 0.000 0.908 23 A CA -0.583 51.575 52.037 0.202 0.000 1.042 23 A CB -0.165 19.004 19.000 0.282 0.000 1.218 23 A HN 0.192 nan 8.150 nan 0.000 0.517 24 Y N 1.407 121.743 120.300 0.059 0.000 2.377 24 Y HA 0.404 4.957 4.550 0.004 0.000 0.330 24 Y C 1.288 177.202 175.900 0.022 0.000 1.108 24 Y CA 1.248 59.362 58.100 0.024 0.000 1.308 24 Y CB 0.351 38.847 38.460 0.061 0.000 1.216 24 Y HN 0.909 nan 8.280 nan 0.000 0.518 25 G N 3.407 112.017 108.800 -0.316 0.000 2.594 25 G HA2 -0.355 3.608 3.960 0.004 0.000 0.297 25 G HA3 -0.355 3.608 3.960 0.004 0.000 0.297 25 G C 0.767 175.587 174.900 -0.133 0.000 1.273 25 G CA 0.154 45.007 45.100 -0.412 0.000 0.974 25 G HN 0.869 nan 8.290 nan 0.000 0.552 26 c N 0.706 119.217 118.600 -0.148 0.000 2.799 26 c HA 0.318 4.890 4.570 0.004 0.000 0.267 26 c C 2.033 176.166 174.090 0.072 0.000 1.257 26 c CA 0.734 57.065 56.329 0.004 0.000 1.702 26 c CB -1.046 41.448 42.510 -0.027 0.000 1.934 26 c HN 0.607 nan 8.230 nan 0.000 0.594 27 N N -1.059 117.696 118.700 0.092 0.000 2.266 27 N HA 0.080 4.822 4.740 0.004 0.000 0.217 27 N C -0.288 175.296 175.510 0.123 0.000 1.211 27 N CA 0.191 53.308 53.050 0.112 0.000 0.881 27 N CB 0.401 38.980 38.487 0.152 0.000 1.153 27 N HN 0.328 nan 8.380 nan 0.000 0.489 28 c N 2.227 120.929 118.600 0.171 0.000 2.373 28 c HA 0.727 5.300 4.570 0.004 0.000 0.354 28 c C 1.336 175.541 174.090 0.191 0.000 1.249 28 c CA -0.155 56.289 56.329 0.192 0.000 1.784 28 c CB -0.337 42.344 42.510 0.285 0.000 2.408 28 c HN 0.663 nan 8.230 nan 0.000 0.542 29 G N 2.605 111.502 108.800 0.162 0.000 2.301 29 G HA2 0.133 4.095 3.960 0.004 0.000 0.194 29 G HA3 0.133 4.095 3.960 0.004 0.000 0.194 29 G C -0.357 174.619 174.900 0.127 0.000 1.266 29 G CA -0.138 45.056 45.100 0.157 0.000 1.210 29 G HN 1.487 nan 8.290 nan 0.000 0.524 30 V N 0.140 120.123 119.914 0.115 0.000 3.319 30 V HA 0.727 4.849 4.120 0.004 0.000 0.303 30 V C 1.847 177.984 176.094 0.072 0.000 1.094 30 V CA 0.483 62.837 62.300 0.090 0.000 1.106 30 V CB 0.155 32.026 31.823 0.080 0.000 1.099 30 V HN 2.076 nan 8.190 nan 0.000 0.476 31 L N 0.268 121.524 121.223 0.055 0.000 7.382 31 L HA -0.200 4.142 4.340 0.004 0.000 0.055 31 L C 1.215 178.104 176.870 0.032 0.000 1.434 31 L CA 1.255 56.118 54.840 0.037 0.000 1.563 31 L CB -2.035 40.042 42.059 0.030 0.000 2.813 31 L HN 1.143 nan 8.230 nan 0.000 1.135 32 G N -0.702 108.108 108.800 0.016 0.000 2.945 32 G HA2 0.598 4.561 3.960 0.004 0.000 0.156 32 G HA3 0.598 4.561 3.960 0.004 0.000 0.156 32 G C -0.360 174.534 174.900 -0.011 0.000 1.375 32 G CA -0.386 44.709 45.100 -0.007 0.000 1.039 32 G HN 0.511 nan 8.290 nan 0.000 0.586 33 R N -1.439 119.033 120.500 -0.046 0.000 2.607 33 R HA 0.632 4.974 4.340 0.004 0.000 0.261 33 R C -0.173 176.151 176.300 0.040 0.000 1.051 33 R CA -0.095 55.978 56.100 -0.044 0.000 1.110 33 R CB 1.592 31.743 30.300 -0.249 0.000 1.158 33 R HN 0.692 nan 8.270 nan 0.000 0.543 34 G N 0.090 108.968 108.800 0.129 0.000 2.660 34 G HA2 0.222 4.184 3.960 0.004 0.000 0.290 34 G HA3 0.222 4.184 3.960 0.004 0.000 0.290 34 G C -1.599 173.414 174.900 0.188 0.000 1.432 34 G CA -0.850 44.328 45.100 0.131 0.000 0.807 34 G HN 0.412 nan 8.290 nan 0.000 0.485 35 K N 1.143 121.603 120.400 0.101 0.000 2.472 35 K HA 0.187 4.509 4.320 0.004 0.000 0.280 35 K C -2.104 174.456 176.600 -0.067 0.000 1.028 35 K CA -0.666 55.627 56.287 0.011 0.000 1.045 35 K CB 0.316 32.808 32.500 -0.013 0.000 0.902 35 K HN 0.062 nan 8.250 nan 0.000 0.478 36 P HA 0.002 nan 4.420 nan 0.000 0.268 36 P C -0.126 177.031 177.300 -0.238 0.000 1.205 36 P CA -0.220 62.773 63.100 -0.179 0.000 0.771 36 P CB 0.734 32.294 31.700 -0.233 0.000 0.858 37 K N 1.518 121.698 120.400 -0.366 0.000 2.243 37 K HA 0.030 4.352 4.320 0.004 0.000 0.201 37 K C 0.562 176.928 176.600 -0.389 0.000 1.051 37 K CA 1.312 57.254 56.287 -0.575 0.000 0.970 37 K CB -0.163 31.544 32.500 -1.320 0.000 0.755 37 K HN 0.696 nan 8.250 nan 0.000 0.465 38 D N -3.252 117.008 120.400 -0.234 0.000 2.865 38 D HA 0.160 4.802 4.640 0.004 0.000 0.343 38 D C 0.480 176.764 176.300 -0.027 0.000 1.372 38 D CA -0.048 53.912 54.000 -0.066 0.000 0.862 38 D CB 0.040 40.880 40.800 0.066 0.000 1.425 38 D HN -0.178 nan 8.370 nan 0.000 0.501 39 A N -0.249 122.579 122.820 0.014 0.000 1.898 39 A HA -0.042 4.280 4.320 0.004 0.000 0.216 39 A C 1.967 179.556 177.584 0.008 0.000 1.181 39 A CA 2.577 54.616 52.037 0.003 0.000 0.620 39 A CB -1.304 17.704 19.000 0.014 0.000 0.819 39 A HN 0.603 nan 8.150 nan 0.000 0.442 40 T N -0.118 114.459 114.554 0.037 0.000 2.684 40 T HA -0.167 4.186 4.350 0.004 0.000 0.267 40 T C 1.751 176.454 174.700 0.005 0.000 1.036 40 T CA 1.757 63.852 62.100 -0.009 0.000 1.148 40 T CB -0.418 68.385 68.868 -0.109 0.000 0.863 40 T HN 0.558 nan 8.240 nan 0.000 0.436 41 D N 0.598 121.058 120.400 0.101 0.000 2.144 41 D HA -0.076 4.566 4.640 0.004 0.000 0.199 41 D C 2.279 178.610 176.300 0.051 0.000 0.984 41 D CA 0.929 54.995 54.000 0.110 0.000 0.834 41 D CB -0.197 40.612 40.800 0.016 0.000 0.955 41 D HN 0.254 nan 8.370 nan 0.000 0.465 42 R N -0.516 119.980 120.500 -0.007 0.000 2.120 42 R HA -0.092 4.250 4.340 0.004 0.000 0.234 42 R C 2.305 178.626 176.300 0.036 0.000 1.123 42 R CA 1.300 57.382 56.100 -0.030 0.000 0.975 42 R CB -0.407 29.833 30.300 -0.099 0.000 0.866 42 R HN 0.245 nan 8.270 nan 0.000 0.446 43 c N -0.422 118.176 118.600 -0.002 0.000 2.413 43 c HA -0.169 4.403 4.570 0.004 0.000 0.276 43 c C 2.824 176.905 174.090 -0.014 0.000 1.248 43 c CA 0.597 56.906 56.329 -0.033 0.000 1.742 43 c CB -0.992 41.453 42.510 -0.109 0.000 2.017 43 c HN 0.673 nan 8.230 nan 0.000 0.481 44 c N -1.182 117.422 118.600 0.005 0.000 2.450 44 c HA -0.074 4.499 4.570 0.004 0.000 0.279 44 c C 2.487 176.639 174.090 0.104 0.000 1.335 44 c CA 0.663 57.009 56.329 0.029 0.000 1.749 44 c CB -1.608 40.935 42.510 0.054 0.000 1.963 44 c HN 0.721 nan 8.230 nan 0.000 0.501 45 Y N 1.479 121.770 120.300 -0.015 0.000 2.114 45 Y HA -0.204 4.348 4.550 0.004 0.000 0.284 45 Y C 2.422 178.310 175.900 -0.021 0.000 1.143 45 Y CA 1.910 60.000 58.100 -0.017 0.000 1.135 45 Y CB -0.341 38.105 38.460 -0.022 0.000 0.980 45 Y HN 0.078 nan 8.280 nan 0.000 0.499 46 V N 0.494 120.573 119.914 0.275 0.000 2.392 46 V HA -0.364 3.758 4.120 0.004 0.000 0.249 46 V C 2.398 178.519 176.094 0.046 0.000 1.059 46 V CA 2.437 64.829 62.300 0.153 0.000 1.051 46 V CB -0.964 30.926 31.823 0.112 0.000 0.658 46 V HN 0.626 nan 8.190 nan 0.000 0.455 47 H N 0.336 119.332 119.070 -0.122 0.000 2.326 47 H HA -0.135 4.423 4.556 0.003 0.000 0.301 47 H C 2.409 177.499 175.328 -0.397 0.000 1.081 47 H CA 1.676 57.568 56.048 -0.260 0.000 1.334 47 H CB 0.225 29.781 29.762 -0.343 0.000 1.385 47 H HN 0.358 nan 8.280 nan 0.000 0.504 48 K N -0.146 120.093 120.400 -0.268 0.000 2.147 48 K HA -0.098 4.224 4.320 0.004 0.000 0.205 48 K C 2.425 178.890 176.600 -0.225 0.000 1.049 48 K CA 1.092 57.176 56.287 -0.338 0.000 0.936 48 K CB 0.038 32.410 32.500 -0.213 0.000 0.722 48 K HN 0.304 nan 8.250 nan 0.000 0.446 49 c N -0.024 118.452 118.600 -0.207 0.000 2.440 49 c HA -0.126 4.446 4.570 0.004 0.000 0.278 49 c C 2.928 176.981 174.090 -0.062 0.000 1.295 49 c CA 0.174 56.420 56.329 -0.138 0.000 1.738 49 c CB -0.772 41.669 42.510 -0.115 0.000 1.987 49 c HN 0.667 nan 8.230 nan 0.000 0.492 50 c N -0.158 118.405 118.600 -0.062 0.000 2.425 50 c HA -0.125 4.447 4.570 0.004 0.000 0.277 50 c C 2.576 176.719 174.090 0.089 0.000 1.280 50 c CA 0.880 57.211 56.329 0.003 0.000 1.744 50 c CB -1.545 40.969 42.510 0.006 0.000 1.989 50 c HN 0.660 nan 8.230 nan 0.000 0.491 51 Y N 1.425 121.624 120.300 -0.169 0.000 2.403 51 Y HA -0.053 4.500 4.550 0.005 0.000 0.291 51 Y C 2.374 178.207 175.900 -0.110 0.000 1.143 51 Y CA 1.004 59.003 58.100 -0.168 0.000 1.257 51 Y CB -0.598 37.725 38.460 -0.228 0.000 0.984 51 Y HN 0.379 nan 8.280 nan 0.000 0.550 52 K N 0.719 121.156 120.400 0.062 0.000 2.362 52 K HA -0.144 4.179 4.320 0.004 0.000 0.200 52 K C 1.797 178.395 176.600 -0.003 0.000 1.046 52 K CA 1.012 57.305 56.287 0.010 0.000 0.952 52 K CB -0.219 32.273 32.500 -0.013 0.000 0.753 52 K HN 0.538 nan 8.250 nan 0.000 0.466 53 K N 0.042 120.444 120.400 0.003 0.000 2.365 53 K HA 0.006 4.328 4.320 0.004 0.000 0.197 53 K C 0.306 176.892 176.600 -0.024 0.000 1.042 53 K CA 0.008 56.290 56.287 -0.009 0.000 0.987 53 K CB 0.048 32.547 32.500 -0.003 0.000 0.779 53 K HN -0.172 nan 8.250 nan 0.000 0.484 54 L N 2.973 124.172 121.223 -0.039 0.000 2.477 54 L HA 0.117 4.459 4.340 0.004 0.000 0.272 54 L C -0.406 176.428 176.870 -0.059 0.000 1.157 54 L CA 0.895 55.694 54.840 -0.069 0.000 0.889 54 L CB 0.865 42.844 42.059 -0.133 0.000 1.158 54 L HN 0.127 nan 8.230 nan 0.000 0.473 55 T N 1.987 116.511 114.554 -0.050 0.000 2.812 55 T HA 0.576 4.928 4.350 0.004 0.000 0.282 55 T C 0.867 175.542 174.700 -0.042 0.000 0.990 55 T CA -0.007 62.068 62.100 -0.041 0.000 0.960 55 T CB 1.601 70.451 68.868 -0.030 0.000 0.948 55 T HN 0.865 nan 8.240 nan 0.000 0.438 56 G N 1.533 110.308 108.800 -0.042 0.000 2.199 56 G HA2 -0.255 3.707 3.960 0.004 0.000 0.254 56 G HA3 -0.255 3.707 3.960 0.004 0.000 0.254 56 G C 0.398 175.274 174.900 -0.040 0.000 0.982 56 G CA 0.029 45.108 45.100 -0.035 0.000 0.632 56 G HN 1.337 nan 8.290 nan 0.000 0.529 57 c N -0.638 117.928 118.600 -0.056 0.000 2.712 57 c HA 0.806 5.379 4.570 0.004 0.000 0.308 57 c C -0.430 173.602 174.090 -0.096 0.000 1.201 57 c CA -1.176 55.116 56.329 -0.062 0.000 1.554 57 c CB 2.297 44.777 42.510 -0.050 0.000 2.117 57 c HN 0.377 nan 8.230 nan 0.000 0.480 58 D N 3.386 123.731 120.400 -0.092 0.000 2.329 58 D HA 0.371 5.014 4.640 0.004 0.000 0.232 58 D C -1.295 174.910 176.300 -0.158 0.000 1.088 58 D CA -1.765 52.164 54.000 -0.118 0.000 0.835 58 D CB 2.065 42.816 40.800 -0.082 0.000 1.078 58 D HN 0.485 nan 8.370 nan 0.000 0.495 59 P HA -0.094 nan 4.420 nan 0.000 0.221 59 P C 0.765 177.954 177.300 -0.185 0.000 1.150 59 P CA 0.884 63.718 63.100 -0.444 0.000 0.800 59 P CB 0.726 31.716 31.700 -1.183 0.000 0.787 60 K N -0.187 120.146 120.400 -0.113 0.000 2.098 60 K HA 0.025 4.347 4.320 0.004 0.000 0.203 60 K C 2.112 178.657 176.600 -0.091 0.000 1.051 60 K CA 0.848 57.109 56.287 -0.043 0.000 0.957 60 K CB 0.039 32.524 32.500 -0.025 0.000 0.738 60 K HN 0.018 nan 8.250 nan 0.000 0.447 61 K N 0.616 120.955 120.400 -0.102 0.000 2.308 61 K HA 0.075 4.397 4.320 0.004 0.000 0.197 61 K C -0.197 176.335 176.600 -0.113 0.000 1.049 61 K CA 0.482 56.691 56.287 -0.129 0.000 0.991 61 K CB 0.260 32.701 32.500 -0.098 0.000 0.836 61 K HN 0.065 nan 8.250 nan 0.000 0.500 62 D N 2.645 123.007 120.400 -0.064 0.000 2.317 62 D HA 0.080 4.722 4.640 0.004 0.000 0.252 62 D C 0.360 176.662 176.300 0.003 0.000 1.174 62 D CA 0.046 54.033 54.000 -0.021 0.000 0.866 62 D CB 0.783 41.587 40.800 0.007 0.000 1.127 62 D HN -0.192 nan 8.370 nan 0.000 0.467 63 R N 2.067 122.553 120.500 -0.024 0.000 2.679 63 R HA 0.343 4.686 4.340 0.004 0.000 0.269 63 R C -0.073 176.264 176.300 0.061 0.000 1.076 63 R CA -0.219 55.842 56.100 -0.064 0.000 1.160 63 R CB -0.073 30.208 30.300 -0.031 0.000 1.054 63 R HN 0.538 nan 8.270 nan 0.000 0.507 64 Y N -3.683 116.672 120.300 0.092 0.000 2.670 64 Y HA 0.520 5.071 4.550 0.002 0.000 0.334 64 Y C -0.917 175.071 175.900 0.147 0.000 1.185 64 Y CA -1.264 56.895 58.100 0.098 0.000 1.053 64 Y CB 0.934 39.448 38.460 0.090 0.000 1.298 64 Y HN 0.340 nan 8.280 nan 0.000 0.459 65 S N 1.559 117.508 115.700 0.415 0.000 2.462 65 S HA 0.654 5.126 4.470 0.004 0.000 0.294 65 S C -1.458 173.410 174.600 0.446 0.000 1.144 65 S CA -0.625 57.750 58.200 0.292 0.000 1.088 65 S CB 0.294 63.592 63.200 0.163 0.000 1.009 65 S HN 0.756 nan 8.310 nan 0.000 0.484 66 Y N -0.038 120.397 120.300 0.225 0.000 2.638 66 Y HA 0.784 5.337 4.550 0.004 0.000 0.335 66 Y C -0.715 175.285 175.900 0.167 0.000 1.155 66 Y CA -1.114 57.114 58.100 0.213 0.000 1.046 66 Y CB 0.681 39.320 38.460 0.298 0.000 1.303 66 Y HN 0.611 nan 8.280 nan 0.000 0.460 67 S N 1.396 117.187 115.700 0.151 0.000 2.661 67 S HA 0.500 4.972 4.470 0.004 0.000 0.285 67 S C -1.961 172.827 174.600 0.313 0.000 1.138 67 S CA -0.777 57.448 58.200 0.041 0.000 0.855 67 S CB 2.070 65.302 63.200 0.054 0.000 1.136 67 S HN 1.112 nan 8.310 nan 0.000 0.484 68 W N 1.772 123.083 121.300 0.018 0.000 2.294 68 W HA 0.532 5.194 4.660 0.002 0.000 0.314 68 W C -1.415 175.130 176.519 0.043 0.000 1.044 68 W CA -0.612 56.779 57.345 0.077 0.000 1.284 68 W CB 0.989 30.480 29.460 0.053 0.000 1.231 68 W HN 0.711 nan 8.180 nan 0.000 0.419 69 K N 5.504 125.803 120.400 -0.168 0.000 2.507 69 K HA 0.123 4.446 4.320 0.004 0.000 0.251 69 K C -0.692 175.710 176.600 -0.330 0.000 0.943 69 K CA -0.753 55.428 56.287 -0.177 0.000 0.794 69 K CB 1.860 34.322 32.500 -0.063 0.000 1.188 69 K HN 0.373 nan 8.250 nan 0.000 0.428 70 D N 2.739 122.962 120.400 -0.294 0.000 2.708 70 D HA -0.178 4.464 4.640 0.004 0.000 0.236 70 D C -0.774 175.248 176.300 -0.463 0.000 1.146 70 D CA 1.061 54.892 54.000 -0.281 0.000 0.662 70 D CB -0.825 39.866 40.800 -0.182 0.000 1.059 70 D HN 0.748 nan 8.370 nan 0.000 0.428 71 K N -1.640 118.253 120.400 -0.844 0.000 3.071 71 K HA -0.225 4.097 4.320 0.004 0.000 0.262 71 K C -0.421 175.420 176.600 -1.265 0.000 0.977 71 K CA 1.281 56.758 56.287 -1.351 0.000 0.721 71 K CB -1.616 30.612 32.500 -0.454 0.000 1.293 71 K HN 0.338 nan 8.250 nan 0.000 0.475 72 T N 0.405 114.304 114.554 -1.092 0.000 2.893 72 T HA 0.506 4.858 4.350 0.004 0.000 0.293 72 T C 0.245 174.839 174.700 -0.176 0.000 1.027 72 T CA -0.780 61.044 62.100 -0.459 0.000 0.988 72 T CB 1.686 70.412 68.868 -0.236 0.000 1.043 72 T HN 0.119 nan 8.240 nan 0.000 0.461 73 I N 2.524 123.177 120.570 0.139 0.000 2.471 73 I HA 0.288 4.460 4.170 0.004 0.000 0.286 73 I C -0.396 175.839 176.117 0.196 0.000 1.079 73 I CA -0.307 61.191 61.300 0.330 0.000 1.398 73 I CB 0.732 38.867 38.000 0.225 0.000 1.403 73 I HN 0.228 nan 8.210 nan 0.000 0.530 74 V N 6.631 126.712 119.914 0.279 0.000 2.349 74 V HA 0.191 4.313 4.120 0.004 0.000 0.284 74 V C -0.105 176.132 176.094 0.240 0.000 1.014 74 V CA -0.692 61.714 62.300 0.177 0.000 0.826 74 V CB 1.233 33.128 31.823 0.120 0.000 1.009 74 V HN 0.828 nan 8.190 nan 0.000 0.431 75 c N 4.316 123.013 118.600 0.161 0.000 2.653 75 c HA 0.482 5.054 4.570 0.004 0.000 0.421 75 c C 1.721 175.887 174.090 0.126 0.000 1.334 75 c CA 0.653 57.073 56.329 0.151 0.000 1.885 75 c CB 0.144 42.667 42.510 0.022 0.000 2.645 75 c HN 1.071 nan 8.230 nan 0.000 0.601 76 G N 1.791 110.688 108.800 0.162 0.000 2.548 76 G HA2 0.192 4.155 3.960 0.004 0.000 0.221 76 G HA3 0.192 4.155 3.960 0.004 0.000 0.221 76 G C 0.253 175.199 174.900 0.076 0.000 1.796 76 G CA 0.094 45.262 45.100 0.114 0.000 0.889 76 G HN 0.847 nan 8.290 nan 0.000 0.599 77 E N 0.758 121.009 120.200 0.085 0.000 2.641 77 E HA -0.097 4.255 4.350 0.004 0.000 0.272 77 E C 0.751 177.372 176.600 0.034 0.000 0.990 77 E CA 0.693 57.130 56.400 0.060 0.000 0.971 77 E CB 0.140 29.886 29.700 0.078 0.000 0.967 77 E HN 0.394 nan 8.360 nan 0.000 0.464 78 N N 2.389 121.104 118.700 0.025 0.000 2.424 78 N HA -0.107 4.636 4.740 0.004 0.000 0.178 78 N C -0.120 175.393 175.510 0.005 0.000 1.060 78 N CA 0.122 53.179 53.050 0.012 0.000 0.901 78 N CB -0.154 38.339 38.487 0.011 0.000 0.979 78 N HN 0.577 nan 8.380 nan 0.000 0.451 79 N N 3.126 121.832 118.700 0.010 0.000 2.276 79 N HA -0.075 4.668 4.740 0.004 0.000 0.279 79 N C -1.851 173.653 175.510 -0.010 0.000 1.379 79 N CA -0.734 52.318 53.050 0.005 0.000 0.886 79 N CB 1.029 39.525 38.487 0.015 0.000 1.199 79 N HN 0.035 nan 8.380 nan 0.000 0.493 80 P HA -0.156 nan 4.420 nan 0.000 0.215 80 P C 1.534 178.813 177.300 -0.035 0.000 1.157 80 P CA 0.972 64.059 63.100 -0.022 0.000 0.874 80 P CB 0.082 31.772 31.700 -0.017 0.000 0.790 81 c N -1.452 117.127 118.600 -0.035 0.000 2.453 81 c HA -0.075 4.497 4.570 0.004 0.000 0.277 81 c C 2.473 176.520 174.090 -0.071 0.000 1.262 81 c CA 0.625 56.924 56.329 -0.050 0.000 1.718 81 c CB -1.942 40.541 42.510 -0.045 0.000 2.031 81 c HN 0.074 nan 8.230 nan 0.000 0.480 82 L N 1.442 122.634 121.223 -0.052 0.000 2.083 82 L HA -0.050 4.292 4.340 0.004 0.000 0.209 82 L C 2.452 179.211 176.870 -0.185 0.000 1.083 82 L CA 1.915 56.715 54.840 -0.067 0.000 0.752 82 L CB -1.166 40.912 42.059 0.032 0.000 0.899 82 L HN 0.362 nan 8.230 nan 0.000 0.433 83 K N 0.231 120.559 120.400 -0.119 0.000 2.057 83 K HA -0.154 4.168 4.320 0.004 0.000 0.206 83 K C 1.944 178.455 176.600 -0.148 0.000 1.050 83 K CA 1.485 57.692 56.287 -0.132 0.000 0.935 83 K CB -0.142 32.322 32.500 -0.060 0.000 0.715 83 K HN 0.359 nan 8.250 nan 0.000 0.439 84 E N 0.006 120.143 120.200 -0.105 0.000 2.085 84 E HA -0.200 4.152 4.350 0.004 0.000 0.194 84 E C 1.870 178.415 176.600 -0.093 0.000 0.994 84 E CA 1.272 57.625 56.400 -0.077 0.000 0.801 84 E CB -0.258 29.410 29.700 -0.052 0.000 0.743 84 E HN 0.199 nan 8.360 nan 0.000 0.453 85 L N 1.100 122.234 121.223 -0.149 0.000 1.989 85 L HA -0.206 4.136 4.340 0.004 0.000 0.211 85 L C 2.450 179.176 176.870 -0.240 0.000 1.071 85 L CA 1.844 56.589 54.840 -0.157 0.000 0.749 85 L CB -1.002 40.941 42.059 -0.194 0.000 0.890 85 L HN 0.277 nan 8.230 nan 0.000 0.431 86 c N 0.111 118.325 118.600 -0.642 0.000 2.401 86 c HA -0.166 4.406 4.570 0.004 0.000 0.276 86 c C 2.736 176.674 174.090 -0.254 0.000 1.233 86 c CA 1.260 57.105 56.329 -0.807 0.000 1.753 86 c CB -0.995 40.997 42.510 -0.863 0.000 2.029 86 c HN 0.645 nan 8.230 nan 0.000 0.478 87 E N -0.284 119.822 120.200 -0.156 0.000 2.150 87 E HA -0.143 4.210 4.350 0.004 0.000 0.193 87 E C 2.273 178.876 176.600 0.005 0.000 0.985 87 E CA 1.411 57.776 56.400 -0.059 0.000 0.814 87 E CB -0.669 29.006 29.700 -0.043 0.000 0.752 87 E HN 0.770 nan 8.360 nan 0.000 0.466 88 c N 1.412 120.048 118.600 0.059 0.000 2.429 88 c HA -0.124 4.449 4.570 0.004 0.000 0.277 88 c C 2.256 176.494 174.090 0.245 0.000 1.262 88 c CA 0.652 57.084 56.329 0.173 0.000 1.733 88 c CB -0.723 41.952 42.510 0.275 0.000 2.010 88 c HN 0.388 nan 8.230 nan 0.000 0.483 89 D N 0.536 121.081 120.400 0.242 0.000 2.117 89 D HA -0.119 4.524 4.640 0.004 0.000 0.198 89 D C 2.136 178.428 176.300 -0.014 0.000 0.982 89 D CA 1.068 55.181 54.000 0.189 0.000 0.828 89 D CB -0.487 40.481 40.800 0.281 0.000 0.967 89 D HN 0.556 nan 8.370 nan 0.000 0.464 90 K N 0.900 121.282 120.400 -0.030 0.000 2.032 90 K HA -0.130 4.192 4.320 0.004 0.000 0.209 90 K C 2.017 178.588 176.600 -0.047 0.000 1.048 90 K CA 1.502 57.755 56.287 -0.056 0.000 0.927 90 K CB -0.099 32.374 32.500 -0.045 0.000 0.712 90 K HN 0.016 nan 8.250 nan 0.000 0.441 91 A N 0.814 123.617 122.820 -0.029 0.000 1.908 91 A HA -0.134 4.188 4.320 0.004 0.000 0.218 91 A C 2.280 179.812 177.584 -0.087 0.000 1.181 91 A CA 1.747 53.763 52.037 -0.035 0.000 0.627 91 A CB -0.813 18.184 19.000 -0.004 0.000 0.818 91 A HN 0.271 nan 8.150 nan 0.000 0.445 92 V N -0.445 119.375 119.914 -0.156 0.000 2.548 92 V HA -0.085 4.037 4.120 0.004 0.000 0.249 92 V C 2.774 178.700 176.094 -0.279 0.000 1.055 92 V CA 1.968 64.095 62.300 -0.288 0.000 1.065 92 V CB -0.599 30.834 31.823 -0.649 0.000 0.681 92 V HN 0.602 nan 8.190 nan 0.000 0.462 93 A N -0.015 122.670 122.820 -0.225 0.000 1.877 93 A HA -0.161 4.161 4.320 0.004 0.000 0.216 93 A C 2.107 179.617 177.584 -0.123 0.000 1.186 93 A CA 2.115 54.041 52.037 -0.185 0.000 0.620 93 A CB -0.580 18.352 19.000 -0.112 0.000 0.822 93 A HN 0.558 nan 8.150 nan 0.000 0.443 94 I N -0.933 119.592 120.570 -0.074 0.000 2.179 94 I HA -0.307 3.866 4.170 0.004 0.000 0.242 94 I C 2.704 178.786 176.117 -0.059 0.000 1.088 94 I CA 1.329 62.607 61.300 -0.038 0.000 1.357 94 I CB -0.400 37.588 38.000 -0.020 0.000 1.051 94 I HN 0.557 nan 8.210 nan 0.000 0.409 95 c N 1.136 119.684 118.600 -0.087 0.000 2.429 95 c HA -0.125 4.447 4.570 0.004 0.000 0.277 95 c C 2.748 176.776 174.090 -0.103 0.000 1.262 95 c CA 0.774 57.053 56.329 -0.083 0.000 1.733 95 c CB -1.004 41.452 42.510 -0.090 0.000 2.010 95 c HN 0.401 nan 8.230 nan 0.000 0.483 96 L N 0.511 121.622 121.223 -0.187 0.000 2.083 96 L HA -0.114 4.228 4.340 0.004 0.000 0.209 96 L C 2.939 179.754 176.870 -0.091 0.000 1.083 96 L CA 1.838 56.536 54.840 -0.236 0.000 0.752 96 L CB -0.840 40.850 42.059 -0.614 0.000 0.899 96 L HN 0.401 nan 8.230 nan 0.000 0.433 97 R N 0.822 121.277 120.500 -0.075 0.000 2.073 97 R HA -0.197 4.146 4.340 0.004 0.000 0.234 97 R C 2.022 178.326 176.300 0.007 0.000 1.134 97 R CA 1.760 57.854 56.100 -0.011 0.000 0.952 97 R CB -0.162 30.141 30.300 0.006 0.000 0.850 97 R HN 0.388 nan 8.270 nan 0.000 0.433 98 E N -0.191 120.006 120.200 -0.005 0.000 2.265 98 E HA -0.127 4.225 4.350 0.004 0.000 0.196 98 E C 0.728 177.338 176.600 0.018 0.000 0.996 98 E CA 0.785 57.188 56.400 0.005 0.000 0.832 98 E CB 0.044 29.741 29.700 -0.005 0.000 0.756 98 E HN 0.428 nan 8.360 nan 0.000 0.491 99 N N 0.079 118.793 118.700 0.024 0.000 2.204 99 N HA 0.107 4.849 4.740 0.004 0.000 0.219 99 N C 1.205 176.776 175.510 0.101 0.000 1.151 99 N CA 0.003 53.083 53.050 0.050 0.000 0.867 99 N CB 0.622 39.130 38.487 0.034 0.000 1.043 99 N HN 0.143 nan 8.380 nan 0.000 0.516 100 L N 0.374 121.654 121.223 0.094 0.000 2.129 100 L HA -0.120 4.222 4.340 0.004 0.000 0.212 100 L C 2.369 179.315 176.870 0.127 0.000 1.087 100 L CA 1.324 56.234 54.840 0.117 0.000 0.757 100 L CB -0.491 41.599 42.059 0.052 0.000 0.896 100 L HN 0.216 nan 8.230 nan 0.000 0.434 101 G N -1.099 107.755 108.800 0.091 0.000 2.470 101 G HA2 -0.244 3.718 3.960 0.004 0.000 0.220 101 G HA3 -0.244 3.718 3.960 0.004 0.000 0.220 101 G C 1.394 176.354 174.900 0.099 0.000 1.121 101 G CA 1.321 46.468 45.100 0.079 0.000 0.766 101 G HN 0.484 nan 8.290 nan 0.000 0.553 102 T N -4.002 110.627 114.554 0.125 0.000 3.084 102 T HA 0.253 4.605 4.350 0.004 0.000 0.270 102 T C 0.468 175.282 174.700 0.190 0.000 1.008 102 T CA -0.799 61.380 62.100 0.131 0.000 0.900 102 T CB -0.222 68.707 68.868 0.103 0.000 1.084 102 T HN 0.129 nan 8.240 nan 0.000 0.538 103 Y N 3.268 123.628 120.300 0.100 0.000 2.805 103 Y HA 0.299 4.851 4.550 0.004 0.000 0.331 103 Y C 0.065 176.069 175.900 0.173 0.000 1.241 103 Y CA -0.046 58.136 58.100 0.137 0.000 1.546 103 Y CB 0.250 38.733 38.460 0.038 0.000 1.248 103 Y HN 0.195 nan 8.280 nan 0.000 0.559 104 N N 5.767 124.398 118.700 -0.115 0.000 2.442 104 N HA 0.160 4.902 4.740 0.004 0.000 0.274 104 N C 0.144 175.491 175.510 -0.272 0.000 1.002 104 N CA -0.480 52.490 53.050 -0.133 0.000 0.910 104 N CB 1.328 39.661 38.487 -0.257 0.000 1.244 104 N HN 0.757 nan 8.380 nan 0.000 0.492 105 K N 1.796 122.166 120.400 -0.049 0.000 2.281 105 K HA -0.189 4.133 4.320 0.004 0.000 0.203 105 K C 1.472 177.976 176.600 -0.161 0.000 1.046 105 K CA 1.214 57.500 56.287 -0.001 0.000 0.938 105 K CB 0.198 32.750 32.500 0.087 0.000 0.737 105 K HN 0.593 nan 8.250 nan 0.000 0.458 106 K N -0.146 120.079 120.400 -0.292 0.000 2.280 106 K HA -0.169 4.154 4.320 0.004 0.000 0.202 106 K C 1.057 177.460 176.600 -0.328 0.000 1.047 106 K CA 1.453 57.549 56.287 -0.319 0.000 0.942 106 K CB -0.144 32.109 32.500 -0.411 0.000 0.739 106 K HN 0.272 nan 8.250 nan 0.000 0.457 107 Y N 0.455 120.517 120.300 -0.396 0.000 2.466 107 Y HA 0.228 4.781 4.550 0.004 0.000 0.272 107 Y C 2.111 177.601 175.900 -0.684 0.000 1.169 107 Y CA -0.749 56.977 58.100 -0.624 0.000 1.285 107 Y CB 0.266 38.008 38.460 -1.197 0.000 1.078 107 Y HN -0.040 nan 8.280 nan 0.000 0.523 108 R N 0.156 120.417 120.500 -0.398 0.000 2.103 108 R HA -0.194 4.149 4.340 0.004 0.000 0.242 108 R C -0.108 175.802 176.300 -0.650 0.000 1.142 108 R CA 1.702 57.522 56.100 -0.466 0.000 0.960 108 R CB -0.255 29.677 30.300 -0.614 0.000 0.858 108 R HN 0.399 nan 8.270 nan 0.000 0.439 109 Y N -1.039 119.302 120.300 0.070 0.000 2.578 109 Y HA 0.201 4.753 4.550 0.003 0.000 0.317 109 Y C 0.014 175.966 175.900 0.087 0.000 0.940 109 Y CA -0.636 57.514 58.100 0.082 0.000 1.174 109 Y CB -0.085 38.411 38.460 0.059 0.000 1.198 109 Y HN 0.064 nan 8.280 nan 0.000 0.597 110 H N 2.106 121.210 119.070 0.058 0.000 3.064 110 H HA 0.048 4.607 4.556 0.004 0.000 0.329 110 H C -0.046 175.352 175.328 0.116 0.000 1.020 110 H CA 0.509 56.601 56.048 0.074 0.000 1.402 110 H CB 0.923 30.690 29.762 0.009 0.000 1.379 110 H HN 0.413 nan 8.280 nan 0.000 0.594 111 L N 7.133 128.136 121.223 -0.366 0.000 2.536 111 L HA -0.028 4.314 4.340 0.004 0.000 0.282 111 L C 1.758 178.583 176.870 -0.074 0.000 1.147 111 L CA 0.063 54.840 54.840 -0.106 0.000 0.936 111 L CB 0.192 42.324 42.059 0.122 0.000 1.279 111 L HN 0.596 nan 8.230 nan 0.000 0.461 112 K N 2.569 122.994 120.400 0.043 0.000 2.209 112 K HA -0.109 4.214 4.320 0.004 0.000 0.204 112 K C -0.625 175.965 176.600 -0.017 0.000 1.048 112 K CA 0.963 57.308 56.287 0.096 0.000 0.940 112 K CB -0.499 32.058 32.500 0.096 0.000 0.729 112 K HN 0.472 nan 8.250 nan 0.000 0.451 113 P HA -0.118 nan 4.420 nan 0.000 0.222 113 P C 0.445 177.466 177.300 -0.465 0.000 1.147 113 P CA 1.078 63.951 63.100 -0.379 0.000 0.790 113 P CB 0.088 31.424 31.700 -0.606 0.000 0.780 114 F N -2.418 117.536 119.950 0.006 0.000 2.765 114 F HA 0.106 4.635 4.527 0.004 0.000 0.302 114 F C 1.180 177.025 175.800 0.076 0.000 1.111 114 F CA -0.646 57.367 58.000 0.020 0.000 1.359 114 F CB -1.198 37.792 39.000 -0.017 0.000 1.097 114 F HN -0.220 nan 8.300 nan 0.000 0.577 115 c N 1.870 120.593 118.600 0.206 0.000 2.657 115 c HA 0.106 4.678 4.570 0.004 0.000 0.420 115 c C 0.984 175.141 174.090 0.113 0.000 1.323 115 c CA -0.829 55.609 56.329 0.181 0.000 1.894 115 c CB -0.390 42.204 42.510 0.141 0.000 2.681 115 c HN 0.325 nan 8.230 nan 0.000 0.613 116 K N 1.854 122.309 120.400 0.092 0.000 2.237 116 K HA 0.211 4.533 4.320 0.004 0.000 0.270 116 K C -0.006 176.632 176.600 0.062 0.000 1.015 116 K CA -0.389 55.938 56.287 0.068 0.000 0.949 116 K CB 0.471 33.002 32.500 0.051 0.000 0.976 116 K HN 0.464 nan 8.250 nan 0.000 0.472 117 K N 1.799 122.231 120.400 0.053 0.000 2.484 117 K HA -0.006 4.316 4.320 0.004 0.000 0.280 117 K C -0.627 176.016 176.600 0.071 0.000 1.013 117 K CA 0.239 56.556 56.287 0.050 0.000 1.029 117 K CB 0.340 32.862 32.500 0.037 0.000 0.902 117 K HN 0.637 nan 8.250 nan 0.000 0.481 118 A N 4.582 127.454 122.820 0.087 0.000 2.425 118 A HA 0.137 4.459 4.320 0.004 0.000 0.249 118 A C -0.435 177.219 177.584 0.116 0.000 1.084 118 A CA -0.456 51.673 52.037 0.154 0.000 0.781 118 A CB 0.053 19.127 19.000 0.124 0.000 1.019 118 A HN 0.867 nan 8.150 nan 0.000 0.490 119 D N 1.899 122.400 120.400 0.169 0.000 2.378 119 D HA 0.298 4.940 4.640 0.004 0.000 0.238 119 D C -2.095 174.265 176.300 0.100 0.000 1.180 119 D CA -0.460 53.614 54.000 0.124 0.000 0.895 119 D CB -0.110 40.776 40.800 0.143 0.000 1.192 119 D HN 0.292 nan 8.370 nan 0.000 0.438 120 P HA 0.039 nan 4.420 nan 0.000 0.269 120 P C -0.001 177.324 177.300 0.041 0.000 1.215 120 P CA -0.318 62.797 63.100 0.026 0.000 0.780 120 P CB 0.467 32.180 31.700 0.021 0.000 0.898 121 c N 0.000 118.598 118.600 -0.003 0.000 2.653 121 c HA 0.000 4.572 4.570 0.004 0.000 0.325 121 c CA 0.000 56.333 56.329 0.006 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