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 2o27_1_B DATA FIRST_RESID 9 DATA SEQUENCE TDNVKDITKL VANLPNDYMI TLNYVAGMDV LPSHcWLRDM VIQLSLSLTT DATA SEQUENCE LLDKFSNISE GLSNYSIIDK LGKIVDDLVL CMEENAPKNI XXSPKRPETR DATA SEQUENCE SFTPEEFFSI FNRSIDAFKD FMXXXXXXDc VLS 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 9 T HA 0.000 nan 4.350 nan 0.000 0.228 9 T C 0.000 174.695 174.700 -0.008 0.000 1.109 9 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 9 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 10 D N 2.489 122.881 120.400 -0.013 0.000 3.620 10 D HA -0.120 4.508 4.640 -0.020 0.000 0.237 10 D C -0.737 175.578 176.300 0.024 0.000 1.111 10 D CA 0.691 54.689 54.000 -0.002 0.000 1.070 10 D CB -0.724 40.068 40.800 -0.015 0.000 0.891 10 D HN 0.427 nan 8.370 nan 0.000 0.412 11 N N 0.831 119.554 118.700 0.038 0.000 2.407 11 N HA 0.375 5.103 4.740 -0.020 0.000 0.277 11 N C 0.917 176.451 175.510 0.040 0.000 0.995 11 N CA -0.428 52.641 53.050 0.031 0.000 0.903 11 N CB 2.474 40.967 38.487 0.010 0.000 1.218 11 N HN 0.157 nan 8.380 nan 0.000 0.487 12 V N 0.983 120.917 119.914 0.035 0.000 6.536 12 V HA 0.438 4.546 4.120 -0.020 0.000 0.272 12 V C 1.372 177.456 176.094 -0.017 0.000 1.632 12 V CA -0.350 61.961 62.300 0.018 0.000 0.586 12 V CB -0.464 31.384 31.823 0.041 0.000 1.502 12 V HN 0.850 nan 8.190 nan 0.000 0.368 13 K N 0.554 120.942 120.400 -0.021 0.000 3.445 13 K HA -0.311 3.997 4.320 -0.020 0.000 0.316 13 K C 0.568 177.137 176.600 -0.051 0.000 1.278 13 K CA 1.939 58.209 56.287 -0.028 0.000 0.976 13 K CB -1.168 31.322 32.500 -0.016 0.000 1.238 13 K HN 1.067 nan 8.250 nan 0.000 0.430 14 D N -2.005 118.348 120.400 -0.079 0.000 2.401 14 D HA 0.132 4.760 4.640 -0.020 0.000 0.269 14 D C 1.403 177.590 176.300 -0.187 0.000 1.117 14 D CA 0.025 53.957 54.000 -0.113 0.000 0.829 14 D CB -0.257 40.480 40.800 -0.104 0.000 1.350 14 D HN 0.279 nan 8.370 nan 0.000 0.529 15 I N 0.915 121.361 120.570 -0.207 0.000 2.353 15 I HA -0.170 3.988 4.170 -0.020 0.000 0.248 15 I C 1.763 177.708 176.117 -0.286 0.000 1.119 15 I CA 1.323 62.413 61.300 -0.349 0.000 1.417 15 I CB -0.258 37.569 38.000 -0.288 0.000 1.078 15 I HN 0.017 nan 8.210 nan 0.000 0.421 16 T N 0.522 114.984 114.554 -0.153 0.000 2.746 16 T HA -0.206 4.132 4.350 -0.020 0.000 0.267 16 T C 1.960 176.598 174.700 -0.104 0.000 1.039 16 T CA 1.373 63.414 62.100 -0.097 0.000 1.142 16 T CB -0.130 68.707 68.868 -0.052 0.000 0.866 16 T HN 0.250 nan 8.240 nan 0.000 0.444 17 K N 0.432 120.763 120.400 -0.115 0.000 2.097 17 K HA 0.109 4.417 4.320 -0.020 0.000 0.205 17 K C 2.225 178.744 176.600 -0.136 0.000 1.050 17 K CA 0.627 56.852 56.287 -0.103 0.000 0.938 17 K CB -0.248 32.197 32.500 -0.093 0.000 0.718 17 K HN 0.228 nan 8.250 nan 0.000 0.442 18 L N 0.774 121.870 121.223 -0.212 0.000 2.017 18 L HA -0.189 4.139 4.340 -0.020 0.000 0.208 18 L C 2.052 178.805 176.870 -0.196 0.000 1.073 18 L CA 1.410 56.090 54.840 -0.266 0.000 0.745 18 L CB -0.241 41.546 42.059 -0.454 0.000 0.894 18 L HN 0.036 nan 8.230 nan 0.000 0.432 19 V N 0.335 120.133 119.914 -0.192 0.000 2.407 19 V HA -0.269 3.839 4.120 -0.020 0.000 0.248 19 V C 2.721 178.810 176.094 -0.008 0.000 1.055 19 V CA 1.663 63.934 62.300 -0.048 0.000 1.049 19 V CB -0.897 30.922 31.823 -0.006 0.000 0.662 19 V HN 0.576 nan 8.190 nan 0.000 0.455 20 A N -0.911 121.889 122.820 -0.035 0.000 2.168 20 A HA -0.136 4.172 4.320 -0.020 0.000 0.215 20 A C 1.944 179.519 177.584 -0.015 0.000 1.152 20 A CA 1.484 53.512 52.037 -0.015 0.000 0.716 20 A CB -0.571 18.415 19.000 -0.023 0.000 0.794 20 A HN 0.629 nan 8.150 nan 0.000 0.465 21 N N -0.869 117.810 118.700 -0.035 0.000 2.187 21 N HA 0.278 5.006 4.740 -0.020 0.000 0.212 21 N C -0.648 174.856 175.510 -0.010 0.000 1.152 21 N CA -0.109 52.922 53.050 -0.032 0.000 0.872 21 N CB 0.246 38.694 38.487 -0.066 0.000 1.025 21 N HN 0.317 nan 8.380 nan 0.000 0.514 22 L N 1.715 122.950 121.223 0.019 0.000 2.334 22 L HA 0.525 4.853 4.340 -0.020 0.000 0.273 22 L C -2.302 174.621 176.870 0.088 0.000 1.013 22 L CA -1.947 52.938 54.840 0.074 0.000 0.816 22 L CB 1.638 43.782 42.059 0.141 0.000 1.278 22 L HN -0.103 nan 8.230 nan 0.000 0.431 23 P HA 0.059 nan 4.420 nan 0.000 0.268 23 P C -0.285 177.104 177.300 0.148 0.000 1.204 23 P CA -0.282 62.873 63.100 0.092 0.000 0.768 23 P CB 0.349 32.091 31.700 0.071 0.000 0.842 24 N N 1.315 120.082 118.700 0.113 0.000 2.571 24 N HA -0.137 4.591 4.740 -0.020 0.000 0.189 24 N C 0.369 175.952 175.510 0.120 0.000 1.154 24 N CA 0.718 53.839 53.050 0.120 0.000 0.907 24 N CB -0.577 37.962 38.487 0.087 0.000 0.977 24 N HN 0.338 nan 8.380 nan 0.000 0.449 25 D N -2.344 118.132 120.400 0.127 0.000 2.431 25 D HA -0.041 4.587 4.640 -0.020 0.000 0.213 25 D C -0.512 175.875 176.300 0.146 0.000 1.130 25 D CA -0.662 53.401 54.000 0.106 0.000 0.834 25 D CB -0.844 40.000 40.800 0.074 0.000 0.985 25 D HN 0.272 nan 8.370 nan 0.000 0.504 26 Y N 1.991 122.317 120.300 0.043 0.000 2.402 26 Y HA 0.320 4.861 4.550 -0.015 0.000 0.333 26 Y C -0.105 175.816 175.900 0.034 0.000 1.076 26 Y CA -0.757 57.364 58.100 0.036 0.000 1.299 26 Y CB 0.622 39.117 38.460 0.058 0.000 1.197 26 Y HN -0.198 nan 8.280 nan 0.000 0.517 27 M N 8.520 127.883 119.600 -0.396 0.000 2.084 27 M HA 0.300 4.768 4.480 -0.020 0.000 0.351 27 M C -0.847 175.123 176.300 -0.551 0.000 1.240 27 M CA -0.355 54.734 55.300 -0.350 0.000 1.083 27 M CB 0.226 32.692 32.600 -0.224 0.000 1.593 27 M HN 0.532 nan 8.290 nan 0.000 0.463 28 I N 2.894 123.261 120.570 -0.339 0.000 2.315 28 I HA 0.198 4.356 4.170 -0.020 0.000 0.291 28 I C 0.446 176.483 176.117 -0.133 0.000 1.006 28 I CA -0.330 60.759 61.300 -0.351 0.000 1.265 28 I CB 1.307 39.021 38.000 -0.477 0.000 1.387 28 I HN 0.547 nan 8.210 nan 0.000 0.475 29 T N 7.540 122.014 114.554 -0.133 0.000 2.851 29 T HA 0.457 4.795 4.350 -0.020 0.000 0.298 29 T C -0.460 174.308 174.700 0.113 0.000 0.977 29 T CA -0.062 62.035 62.100 -0.005 0.000 1.126 29 T CB 0.743 69.588 68.868 -0.038 0.000 0.916 29 T HN 0.270 nan 8.240 nan 0.000 0.529 30 L N 3.822 125.203 121.223 0.264 0.000 2.455 30 L HA 0.483 4.811 4.340 -0.020 0.000 0.264 30 L C -1.179 175.871 176.870 0.300 0.000 0.968 30 L CA -0.632 54.407 54.840 0.333 0.000 0.827 30 L CB 2.029 44.378 42.059 0.484 0.000 1.317 30 L HN 0.368 nan 8.230 nan 0.000 0.407 31 N N 4.016 122.841 118.700 0.209 0.000 2.555 31 N HA 0.110 4.838 4.740 -0.020 0.000 0.244 31 N C -1.168 174.456 175.510 0.190 0.000 1.114 31 N CA -0.105 53.048 53.050 0.172 0.000 0.963 31 N CB 0.108 38.658 38.487 0.104 0.000 1.276 31 N HN 0.543 nan 8.380 nan 0.000 0.510 32 Y N 1.737 122.108 120.300 0.118 0.000 2.544 32 Y HA 0.021 4.559 4.550 -0.021 0.000 0.330 32 Y C 0.226 176.132 175.900 0.010 0.000 1.136 32 Y CA -0.090 58.047 58.100 0.062 0.000 1.417 32 Y CB 0.615 39.171 38.460 0.160 0.000 1.229 32 Y HN 0.151 nan 8.280 nan 0.000 0.532 33 V N 7.635 127.301 119.914 -0.413 0.000 2.389 33 V HA 0.314 4.421 4.120 -0.020 0.000 0.264 33 V C 0.427 176.265 176.094 -0.426 0.000 1.049 33 V CA -0.609 61.516 62.300 -0.291 0.000 0.932 33 V CB -0.019 31.681 31.823 -0.204 0.000 1.011 33 V HN 0.985 nan 8.190 nan 0.000 0.475 34 A N 4.506 127.247 122.820 -0.131 0.000 2.566 34 A HA 0.463 4.771 4.320 -0.020 0.000 0.245 34 A C 1.535 179.045 177.584 -0.123 0.000 1.056 34 A CA 0.741 52.752 52.037 -0.042 0.000 0.757 34 A CB -0.496 18.525 19.000 0.034 0.000 0.979 34 A HN 2.149 nan 8.150 nan 0.000 0.508 35 G N 1.875 110.605 108.800 -0.117 0.000 2.157 35 G HA2 -0.289 3.658 3.960 -0.020 0.000 0.239 35 G HA3 -0.289 3.658 3.960 -0.020 0.000 0.239 35 G C 0.831 175.505 174.900 -0.377 0.000 0.982 35 G CA 0.630 45.644 45.100 -0.145 0.000 0.650 35 G HN 1.211 nan 8.290 nan 0.000 0.527 36 M N 0.968 120.112 119.600 -0.761 0.000 2.358 36 M HA -0.044 4.424 4.480 -0.020 0.000 0.264 36 M C 1.866 177.581 176.300 -0.975 0.000 1.064 36 M CA 2.603 56.910 55.300 -1.655 0.000 1.093 36 M CB -0.264 31.280 32.600 -1.760 0.000 1.401 36 M HN 0.294 nan 8.290 nan 0.000 0.440 37 D N -0.186 119.966 120.400 -0.415 0.000 2.348 37 D HA -0.065 4.563 4.640 -0.020 0.000 0.211 37 D C 1.625 177.885 176.300 -0.067 0.000 0.998 37 D CA 1.106 55.001 54.000 -0.174 0.000 0.873 37 D CB -0.432 40.337 40.800 -0.052 0.000 0.925 37 D HN 0.466 nan 8.370 nan 0.000 0.524 38 V N -2.557 117.324 119.914 -0.056 0.000 3.058 38 V HA 0.303 4.410 4.120 -0.020 0.000 0.233 38 V C 0.938 177.077 176.094 0.076 0.000 1.255 38 V CA -0.392 61.919 62.300 0.018 0.000 1.267 38 V CB -0.427 31.401 31.823 0.010 0.000 1.049 38 V HN -0.024 nan 8.190 nan 0.000 0.486 39 L N 2.975 124.258 121.223 0.101 0.000 2.473 39 L HA 0.331 4.659 4.340 -0.020 0.000 0.268 39 L C -1.935 175.084 176.870 0.247 0.000 1.215 39 L CA -1.491 53.443 54.840 0.155 0.000 0.823 39 L CB -0.116 42.041 42.059 0.163 0.000 1.099 39 L HN 0.191 nan 8.230 nan 0.000 0.483 40 P HA -0.002 nan 4.420 nan 0.000 0.271 40 P C 0.426 177.575 177.300 -0.253 0.000 1.218 40 P CA -0.256 62.832 63.100 -0.019 0.000 0.780 40 P CB 0.983 32.666 31.700 -0.028 0.000 0.901 41 S N 2.274 117.767 115.700 -0.346 0.000 2.387 41 S HA -0.270 4.188 4.470 -0.020 0.000 0.230 41 S C 1.784 175.933 174.600 -0.752 0.000 1.035 41 S CA 1.534 59.143 58.200 -0.986 0.000 1.014 41 S CB -1.600 61.210 63.200 -0.650 0.000 0.836 41 S HN 0.700 nan 8.310 nan 0.000 0.466 42 H N -0.280 118.676 119.070 -0.190 0.000 2.518 42 H HA 0.021 4.564 4.556 -0.020 0.000 0.289 42 H C 1.778 177.043 175.328 -0.106 0.000 1.051 42 H CA 1.240 57.307 56.048 0.031 0.000 1.280 42 H CB -1.139 28.557 29.762 -0.110 0.000 1.380 42 H HN 0.537 nan 8.280 nan 0.000 0.566 43 c N 0.655 118.830 118.600 -0.708 0.000 2.464 43 c HA -0.004 4.553 4.570 -0.020 0.000 0.278 43 c C 2.106 176.135 174.090 -0.102 0.000 1.375 43 c CA 0.494 56.606 56.329 -0.362 0.000 1.761 43 c CB -0.962 41.389 42.510 -0.265 0.000 1.944 43 c HN 0.954 nan 8.230 nan 0.000 0.509 44 W N -2.414 118.788 121.300 -0.163 0.000 2.199 44 W HA 0.347 4.994 4.660 -0.022 0.000 0.264 44 W C 1.430 177.835 176.519 -0.189 0.000 0.923 44 W CA -0.154 57.093 57.345 -0.164 0.000 1.221 44 W CB -1.123 28.224 29.460 -0.188 0.000 0.974 44 W HN 0.046 nan 8.180 nan 0.000 0.562 45 L N 1.575 122.401 121.223 -0.662 0.000 1.990 45 L HA -0.231 4.096 4.340 -0.020 0.000 0.213 45 L C 3.110 179.779 176.870 -0.334 0.000 1.072 45 L CA 1.868 56.313 54.840 -0.657 0.000 0.755 45 L CB -0.455 40.930 42.059 -1.123 0.000 0.889 45 L HN -0.101 nan 8.230 nan 0.000 0.432 46 R N 0.241 120.552 120.500 -0.314 0.000 2.097 46 R HA -0.213 4.115 4.340 -0.020 0.000 0.236 46 R C 1.879 178.143 176.300 -0.059 0.000 1.135 46 R CA 2.306 58.302 56.100 -0.173 0.000 0.934 46 R CB -0.778 29.448 30.300 -0.123 0.000 0.846 46 R HN 0.448 nan 8.270 nan 0.000 0.431 47 D N 0.033 120.420 120.400 -0.023 0.000 2.104 47 D HA -0.184 4.444 4.640 -0.020 0.000 0.194 47 D C 1.962 178.276 176.300 0.024 0.000 0.994 47 D CA 1.069 55.077 54.000 0.012 0.000 0.830 47 D CB -0.163 40.653 40.800 0.027 0.000 0.959 47 D HN 0.139 nan 8.370 nan 0.000 0.452 48 M N 0.491 120.124 119.600 0.055 0.000 2.159 48 M HA -0.100 4.368 4.480 -0.020 0.000 0.263 48 M C 2.375 178.693 176.300 0.031 0.000 1.063 48 M CA 0.640 55.966 55.300 0.044 0.000 1.110 48 M CB -0.817 31.863 32.600 0.134 0.000 1.374 48 M HN -0.045 nan 8.290 nan 0.000 0.411 49 V N 0.269 120.205 119.914 0.037 0.000 2.427 49 V HA -0.219 3.889 4.120 -0.020 0.000 0.248 49 V C 2.121 178.245 176.094 0.050 0.000 1.051 49 V CA 1.364 63.695 62.300 0.052 0.000 1.048 49 V CB -0.191 31.701 31.823 0.116 0.000 0.666 49 V HN 0.375 nan 8.190 nan 0.000 0.456 50 I N -0.245 120.349 120.570 0.040 0.000 2.252 50 I HA -0.201 3.957 4.170 -0.020 0.000 0.245 50 I C 2.718 178.870 176.117 0.058 0.000 1.102 50 I CA 1.415 62.742 61.300 0.044 0.000 1.385 50 I CB -0.412 37.606 38.000 0.031 0.000 1.064 50 I HN 0.324 nan 8.210 nan 0.000 0.414 51 Q N 0.399 120.233 119.800 0.056 0.000 2.119 51 Q HA -0.123 4.205 4.340 -0.020 0.000 0.201 51 Q C 2.394 178.464 176.000 0.117 0.000 0.972 51 Q CA 1.372 57.221 55.803 0.076 0.000 0.847 51 Q CB -0.314 28.461 28.738 0.061 0.000 0.903 51 Q HN 0.537 nan 8.270 nan 0.000 0.433 52 L N 0.296 121.582 121.223 0.106 0.000 2.093 52 L HA -0.156 4.171 4.340 -0.020 0.000 0.208 52 L C 2.654 179.651 176.870 0.212 0.000 1.085 52 L CA 1.072 56.018 54.840 0.176 0.000 0.755 52 L CB -0.474 41.650 42.059 0.108 0.000 0.904 52 L HN 0.170 nan 8.230 nan 0.000 0.435 53 S N 0.134 115.919 115.700 0.142 0.000 2.359 53 S HA -0.162 4.296 4.470 -0.020 0.000 0.224 53 S C 2.005 176.671 174.600 0.109 0.000 1.035 53 S CA 1.245 59.518 58.200 0.122 0.000 1.018 53 S CB -0.194 63.056 63.200 0.082 0.000 0.876 53 S HN 0.308 nan 8.310 nan 0.000 0.448 54 L N 0.766 122.048 121.223 0.099 0.000 2.046 54 L HA -0.068 4.260 4.340 -0.020 0.000 0.208 54 L C 2.780 179.702 176.870 0.087 0.000 1.077 54 L CA 1.406 56.295 54.840 0.082 0.000 0.747 54 L CB -0.689 41.414 42.059 0.073 0.000 0.896 54 L HN 0.316 nan 8.230 nan 0.000 0.432 55 S N -0.046 115.728 115.700 0.123 0.000 2.383 55 S HA -0.072 4.386 4.470 -0.020 0.000 0.227 55 S C 1.981 176.610 174.600 0.049 0.000 1.026 55 S CA 0.998 59.250 58.200 0.087 0.000 0.981 55 S CB -0.179 63.128 63.200 0.177 0.000 0.818 55 S HN 0.271 nan 8.310 nan 0.000 0.472 56 L N 0.935 122.238 121.223 0.134 0.000 2.056 56 L HA -0.109 4.219 4.340 -0.020 0.000 0.207 56 L C 2.669 179.578 176.870 0.065 0.000 1.078 56 L CA 1.112 56.019 54.840 0.112 0.000 0.749 56 L CB -1.123 41.042 42.059 0.176 0.000 0.901 56 L HN 0.289 nan 8.230 nan 0.000 0.433 57 T N -1.109 113.483 114.554 0.065 0.000 2.652 57 T HA -0.211 4.126 4.350 -0.020 0.000 0.267 57 T C 1.912 176.640 174.700 0.047 0.000 1.039 57 T CA 2.075 64.203 62.100 0.047 0.000 1.153 57 T CB -0.290 68.607 68.868 0.049 0.000 0.863 57 T HN 0.318 nan 8.240 nan 0.000 0.428 58 T N 2.047 116.627 114.554 0.043 0.000 2.720 58 T HA -0.050 4.288 4.350 -0.020 0.000 0.268 58 T C 1.889 176.621 174.700 0.054 0.000 1.037 58 T CA 0.923 63.046 62.100 0.037 0.000 1.144 58 T CB -0.443 68.436 68.868 0.018 0.000 0.864 58 T HN 0.103 nan 8.240 nan 0.000 0.444 59 L N 1.024 122.280 121.223 0.054 0.000 1.994 59 L HA 0.041 4.369 4.340 -0.020 0.000 0.208 59 L C 2.211 179.219 176.870 0.229 0.000 1.071 59 L CA 1.464 56.385 54.840 0.134 0.000 0.745 59 L CB -0.871 41.234 42.059 0.078 0.000 0.892 59 L HN 0.185 nan 8.230 nan 0.000 0.431 60 L N 0.009 121.313 121.223 0.135 0.000 2.081 60 L HA -0.277 4.051 4.340 -0.020 0.000 0.212 60 L C 2.003 178.986 176.870 0.190 0.000 1.080 60 L CA 2.321 57.216 54.840 0.090 0.000 0.754 60 L CB -0.950 41.046 42.059 -0.106 0.000 0.893 60 L HN 0.553 nan 8.230 nan 0.000 0.433 61 D N -1.286 119.196 120.400 0.137 0.000 2.392 61 D HA -0.151 4.477 4.640 -0.020 0.000 0.228 61 D C 1.475 177.824 176.300 0.081 0.000 1.003 61 D CA 0.645 54.721 54.000 0.127 0.000 0.917 61 D CB 0.095 40.942 40.800 0.079 0.000 0.890 61 D HN 0.223 nan 8.370 nan 0.000 0.532 62 K N -0.491 119.935 120.400 0.044 0.000 2.404 62 K HA 0.128 4.436 4.320 -0.020 0.000 0.194 62 K C -0.359 175.916 176.600 -0.543 0.000 1.023 62 K CA 0.102 56.245 56.287 -0.240 0.000 1.094 62 K CB 0.328 32.632 32.500 -0.328 0.000 0.841 62 K HN 0.189 nan 8.250 nan 0.000 0.523 63 F N -0.301 119.711 119.950 0.104 0.000 2.618 63 F HA 0.354 4.875 4.527 -0.011 0.000 0.332 63 F C 0.638 176.536 175.800 0.164 0.000 1.061 63 F CA -0.986 57.087 58.000 0.121 0.000 0.974 63 F CB 1.365 40.456 39.000 0.152 0.000 1.310 63 F HN -0.397 nan 8.300 nan 0.000 0.491 64 S N -0.228 115.630 115.700 0.263 0.000 2.651 64 S HA 0.233 4.691 4.470 -0.020 0.000 0.291 64 S C -0.517 174.014 174.600 -0.116 0.000 1.141 64 S CA -0.946 57.276 58.200 0.036 0.000 1.027 64 S CB 1.128 64.328 63.200 -0.001 0.000 1.043 64 S HN 0.629 nan 8.310 nan 0.000 0.530 65 N N 2.137 120.548 118.700 -0.482 0.000 2.508 65 N HA 0.169 4.896 4.740 -0.020 0.000 0.253 65 N C -0.745 174.632 175.510 -0.222 0.000 1.145 65 N CA -0.221 52.443 53.050 -0.643 0.000 0.973 65 N CB -0.053 37.888 38.487 -0.910 0.000 1.305 65 N HN 0.468 nan 8.380 nan 0.000 0.506 66 I N 2.258 122.781 120.570 -0.079 0.000 2.529 66 I HA -0.036 4.122 4.170 -0.020 0.000 0.284 66 I C 1.590 177.688 176.117 -0.031 0.000 1.082 66 I CA -0.200 61.078 61.300 -0.036 0.000 1.406 66 I CB 1.493 39.493 38.000 0.001 0.000 1.405 66 I HN 0.557 nan 8.210 nan 0.000 0.548 67 S N 3.187 118.868 115.700 -0.031 0.000 2.502 67 S HA 0.121 4.579 4.470 -0.020 0.000 0.215 67 S C 0.420 175.014 174.600 -0.010 0.000 1.009 67 S CA -0.247 57.941 58.200 -0.020 0.000 0.908 67 S CB 0.134 63.319 63.200 -0.025 0.000 0.801 67 S HN 0.722 nan 8.310 nan 0.000 0.505 68 E N 0.207 120.400 120.200 -0.011 0.000 2.218 68 E HA 0.547 4.885 4.350 -0.020 0.000 0.263 68 E C 0.152 176.746 176.600 -0.010 0.000 0.879 68 E CA 0.100 56.494 56.400 -0.010 0.000 0.762 68 E CB 1.164 30.858 29.700 -0.010 0.000 1.166 68 E HN 0.487 nan 8.360 nan 0.000 0.415 69 G N 2.734 111.527 108.800 -0.011 0.000 2.472 69 G HA2 -0.219 3.729 3.960 -0.020 0.000 0.205 69 G HA3 -0.219 3.729 3.960 -0.020 0.000 0.205 69 G C -0.832 174.057 174.900 -0.019 0.000 1.270 69 G CA -0.639 44.453 45.100 -0.014 0.000 0.974 69 G HN 0.550 nan 8.290 nan 0.000 0.542 70 L N 1.279 122.488 121.223 -0.024 0.000 2.530 70 L HA 0.465 4.793 4.340 -0.020 0.000 0.273 70 L C 0.801 177.649 176.870 -0.037 0.000 1.141 70 L CA 0.391 55.209 54.840 -0.037 0.000 0.905 70 L CB 0.938 42.973 42.059 -0.040 0.000 1.202 70 L HN 0.565 nan 8.230 nan 0.000 0.473 71 S N 2.597 118.271 115.700 -0.043 0.000 2.640 71 S HA 0.296 4.754 4.470 -0.020 0.000 0.320 71 S C 0.853 175.401 174.600 -0.087 0.000 1.097 71 S CA -0.850 57.330 58.200 -0.033 0.000 1.092 71 S CB 0.759 63.965 63.200 0.012 0.000 0.988 71 S HN 0.585 nan 8.310 nan 0.000 0.470 72 N N 2.931 121.527 118.700 -0.173 0.000 2.120 72 N HA -0.103 4.625 4.740 -0.020 0.000 0.188 72 N C 1.267 176.581 175.510 -0.327 0.000 1.024 72 N CA 1.370 54.190 53.050 -0.383 0.000 0.852 72 N CB -0.582 37.425 38.487 -0.800 0.000 1.003 72 N HN 0.808 nan 8.380 nan 0.000 0.424 73 Y N 1.300 121.442 120.300 -0.263 0.000 2.097 73 Y HA -0.249 4.282 4.550 -0.031 0.000 0.282 73 Y C 2.783 178.635 175.900 -0.081 0.000 1.152 73 Y CA 2.044 60.084 58.100 -0.101 0.000 1.136 73 Y CB -0.568 37.903 38.460 0.017 0.000 0.975 73 Y HN 0.035 nan 8.280 nan 0.000 0.498 74 S N 0.103 115.898 115.700 0.159 0.000 2.353 74 S HA -0.235 4.223 4.470 -0.020 0.000 0.222 74 S C 1.964 176.537 174.600 -0.046 0.000 1.035 74 S CA 2.055 60.306 58.200 0.085 0.000 1.025 74 S CB -0.717 62.521 63.200 0.063 0.000 0.902 74 S HN 0.521 nan 8.310 nan 0.000 0.440 75 I N 1.046 121.556 120.570 -0.100 0.000 2.179 75 I HA -0.160 3.998 4.170 -0.020 0.000 0.242 75 I C 2.251 178.275 176.117 -0.156 0.000 1.088 75 I CA 1.294 62.511 61.300 -0.138 0.000 1.357 75 I CB -0.443 37.443 38.000 -0.190 0.000 1.051 75 I HN 0.319 nan 8.210 nan 0.000 0.409 76 I N 0.860 121.316 120.570 -0.190 0.000 2.208 76 I HA -0.335 3.823 4.170 -0.020 0.000 0.245 76 I C 2.275 178.311 176.117 -0.135 0.000 1.097 76 I CA 1.813 63.026 61.300 -0.146 0.000 1.363 76 I CB -0.462 37.436 38.000 -0.170 0.000 1.051 76 I HN 0.292 nan 8.210 nan 0.000 0.413 77 D N 1.032 121.303 120.400 -0.215 0.000 2.117 77 D HA -0.255 4.373 4.640 -0.020 0.000 0.197 77 D C 2.194 178.452 176.300 -0.070 0.000 0.987 77 D CA 1.463 55.352 54.000 -0.185 0.000 0.829 77 D CB -0.034 40.628 40.800 -0.229 0.000 0.961 77 D HN 0.146 nan 8.370 nan 0.000 0.460 78 K N -0.045 120.321 120.400 -0.056 0.000 2.026 78 K HA -0.126 4.182 4.320 -0.020 0.000 0.208 78 K C 2.296 178.896 176.600 -0.000 0.000 1.048 78 K CA 1.012 57.285 56.287 -0.023 0.000 0.929 78 K CB -0.241 32.240 32.500 -0.030 0.000 0.713 78 K HN 0.222 nan 8.250 nan 0.000 0.439 79 L N 0.350 121.566 121.223 -0.010 0.000 2.079 79 L HA -0.130 4.198 4.340 -0.020 0.000 0.210 79 L C 2.613 179.559 176.870 0.126 0.000 1.081 79 L CA 1.395 56.267 54.840 0.054 0.000 0.752 79 L CB -0.780 41.248 42.059 -0.051 0.000 0.896 79 L HN 0.479 nan 8.230 nan 0.000 0.433 80 G N -0.100 108.741 108.800 0.068 0.000 2.418 80 G HA2 -0.255 3.693 3.960 -0.020 0.000 0.217 80 G HA3 -0.255 3.693 3.960 -0.020 0.000 0.217 80 G C 1.658 176.594 174.900 0.059 0.000 1.158 80 G CA 0.603 45.749 45.100 0.076 0.000 0.771 80 G HN 0.219 nan 8.290 nan 0.000 0.545 81 K N 0.177 120.597 120.400 0.034 0.000 2.057 81 K HA 0.093 4.400 4.320 -0.020 0.000 0.207 81 K C 2.358 178.969 176.600 0.017 0.000 1.049 81 K CA 0.673 56.973 56.287 0.021 0.000 0.931 81 K CB -0.333 32.175 32.500 0.012 0.000 0.714 81 K HN 0.366 nan 8.250 nan 0.000 0.440 82 I N 0.005 120.595 120.570 0.033 0.000 2.208 82 I HA -0.289 3.869 4.170 -0.020 0.000 0.245 82 I C 1.857 177.955 176.117 -0.031 0.000 1.097 82 I CA 1.062 62.366 61.300 0.006 0.000 1.363 82 I CB -0.214 37.822 38.000 0.061 0.000 1.051 82 I HN -0.063 nan 8.210 nan 0.000 0.413 83 V N 0.529 120.466 119.914 0.038 0.000 2.515 83 V HA -0.258 3.850 4.120 -0.020 0.000 0.250 83 V C 1.999 178.088 176.094 -0.008 0.000 1.058 83 V CA 1.732 64.038 62.300 0.009 0.000 1.064 83 V CB -0.709 31.184 31.823 0.118 0.000 0.675 83 V HN 0.407 nan 8.190 nan 0.000 0.461 84 D N 0.152 120.558 120.400 0.010 0.000 2.144 84 D HA -0.166 4.462 4.640 -0.020 0.000 0.199 84 D C 1.884 178.174 176.300 -0.017 0.000 0.984 84 D CA 1.378 55.382 54.000 0.006 0.000 0.834 84 D CB -0.253 40.555 40.800 0.013 0.000 0.955 84 D HN 0.419 nan 8.370 nan 0.000 0.465 85 D N 0.383 120.758 120.400 -0.042 0.000 2.144 85 D HA -0.066 4.562 4.640 -0.020 0.000 0.200 85 D C 2.407 178.648 176.300 -0.098 0.000 0.978 85 D CA 0.310 54.272 54.000 -0.062 0.000 0.833 85 D CB -0.075 40.678 40.800 -0.078 0.000 0.961 85 D HN 0.251 nan 8.370 nan 0.000 0.470 86 L N 0.317 121.438 121.223 -0.171 0.000 2.056 86 L HA -0.122 4.205 4.340 -0.020 0.000 0.207 86 L C 2.590 179.475 176.870 0.025 0.000 1.078 86 L CA 0.525 55.221 54.840 -0.240 0.000 0.749 86 L CB -0.372 41.378 42.059 -0.515 0.000 0.901 86 L HN -0.084 nan 8.230 nan 0.000 0.433 87 V N 0.078 120.002 119.914 0.017 0.000 2.343 87 V HA -0.307 3.801 4.120 -0.020 0.000 0.247 87 V C 2.396 178.508 176.094 0.029 0.000 1.051 87 V CA 1.564 63.887 62.300 0.038 0.000 1.036 87 V CB -0.290 31.550 31.823 0.028 0.000 0.654 87 V HN 0.350 nan 8.190 nan 0.000 0.451 88 L N -0.482 120.751 121.223 0.015 0.000 1.970 88 L HA -0.301 4.027 4.340 -0.020 0.000 0.212 88 L C 2.692 179.576 176.870 0.025 0.000 1.071 88 L CA 2.514 57.363 54.840 0.015 0.000 0.751 88 L CB -0.486 41.576 42.059 0.005 0.000 0.889 88 L HN 0.575 nan 8.230 nan 0.000 0.432 89 C N 0.198 119.518 119.300 0.034 0.000 2.388 89 C HA -0.257 4.191 4.460 -0.020 0.000 0.277 89 C C 2.949 177.975 174.990 0.059 0.000 1.210 89 C CA 1.223 60.276 59.018 0.060 0.000 1.743 89 C CB -0.637 27.161 27.740 0.097 0.000 2.047 89 C HN 0.555 nan 8.230 nan 0.000 0.458 90 M N 0.380 120.018 119.600 0.065 0.000 2.108 90 M HA -0.101 4.366 4.480 -0.020 0.000 0.261 90 M C 2.127 178.420 176.300 -0.013 0.000 1.066 90 M CA 1.679 56.963 55.300 -0.027 0.000 1.107 90 M CB -1.588 30.964 32.600 -0.079 0.000 1.356 90 M HN 0.493 nan 8.290 nan 0.000 0.406 91 E N 0.312 120.516 120.200 0.007 0.000 2.047 91 E HA -0.153 4.185 4.350 -0.020 0.000 0.191 91 E C 1.200 177.808 176.600 0.014 0.000 0.987 91 E CA 0.847 57.252 56.400 0.008 0.000 0.799 91 E CB -0.259 29.449 29.700 0.012 0.000 0.752 91 E HN 0.560 nan 8.360 nan 0.000 0.449 92 E N 0.352 120.563 120.200 0.018 0.000 2.379 92 E HA -0.037 4.301 4.350 -0.020 0.000 0.209 92 E C 0.293 176.908 176.600 0.025 0.000 1.284 92 E CA 0.051 56.462 56.400 0.020 0.000 1.333 92 E CB -0.062 29.649 29.700 0.019 0.000 1.307 92 E HN 0.081 nan 8.360 nan 0.000 0.441 93 N N -0.931 117.785 118.700 0.027 0.000 1.863 93 N HA 0.040 4.768 4.740 -0.020 0.000 0.241 93 N C -0.370 175.164 175.510 0.041 0.000 1.395 93 N CA 0.259 53.332 53.050 0.038 0.000 0.765 93 N CB 0.411 38.934 38.487 0.061 0.000 1.120 93 N HN 0.116 nan 8.380 nan 0.000 0.510 94 A N 2.340 125.177 122.820 0.029 0.000 2.492 94 A HA 0.400 4.707 4.320 -0.020 0.000 0.236 94 A C -2.147 175.452 177.584 0.026 0.000 1.078 94 A CA -0.106 51.948 52.037 0.029 0.000 0.773 94 A CB -0.541 18.466 19.000 0.011 0.000 1.023 94 A HN -0.072 nan 8.150 nan 0.000 0.504 95 P HA 0.183 nan 4.420 nan 0.000 0.281 95 P C -0.507 176.802 177.300 0.015 0.000 1.252 95 P CA -0.448 62.662 63.100 0.018 0.000 0.778 95 P CB 0.525 32.238 31.700 0.021 0.000 0.895 96 K N 2.971 123.377 120.400 0.010 0.000 2.599 96 K HA -0.188 4.120 4.320 -0.020 0.000 0.275 96 K C 0.531 177.138 176.600 0.011 0.000 0.983 96 K CA 0.948 57.240 56.287 0.009 0.000 1.076 96 K CB -0.551 31.952 32.500 0.006 0.000 0.822 96 K HN 0.512 nan 8.250 nan 0.000 0.485 97 N N 0.537 119.244 118.700 0.011 0.000 2.696 97 N HA -0.266 4.462 4.740 -0.020 0.000 0.249 97 N C -0.447 175.071 175.510 0.014 0.000 1.090 97 N CA 1.224 54.282 53.050 0.012 0.000 0.716 97 N CB -1.345 37.148 38.487 0.011 0.000 1.020 97 N HN 0.618 nan 8.380 nan 0.000 0.548 102 P HA 0.086 nan 4.420 nan 0.000 0.203 102 P C -0.253 177.057 177.300 0.017 0.000 1.002 102 P CA 1.261 64.372 63.100 0.018 0.000 0.964 102 P CB 0.179 31.890 31.700 0.019 0.000 0.727 103 K N -3.563 116.848 120.400 0.018 0.000 2.642 103 K HA 0.329 4.636 4.320 -0.020 0.000 0.290 103 K C -1.470 175.143 176.600 0.021 0.000 1.006 103 K CA -0.625 55.674 56.287 0.019 0.000 0.869 103 K CB 1.110 33.622 32.500 0.020 0.000 1.499 103 K HN -0.205 nan 8.250 nan 0.000 0.403 104 R N 2.274 122.788 120.500 0.023 0.000 2.248 104 R HA 0.315 4.643 4.340 -0.020 0.000 0.337 104 R C -2.164 174.157 176.300 0.035 0.000 1.106 104 R CA -1.993 54.123 56.100 0.027 0.000 0.959 104 R CB -0.847 29.468 30.300 0.025 0.000 1.075 104 R HN 0.492 nan 8.270 nan 0.000 0.480 105 P HA -0.238 nan 4.420 nan 0.000 0.271 105 P C -0.132 177.217 177.300 0.083 0.000 1.141 105 P CA 0.625 63.759 63.100 0.057 0.000 0.750 105 P CB 0.531 32.263 31.700 0.053 0.000 0.733 106 E N 1.511 121.784 120.200 0.122 0.000 2.159 106 E HA 0.069 4.407 4.350 -0.020 0.000 0.272 106 E C -0.481 176.194 176.600 0.125 0.000 1.138 106 E CA -0.214 56.254 56.400 0.113 0.000 0.915 106 E CB 0.019 29.795 29.700 0.126 0.000 1.028 106 E HN 0.295 nan 8.360 nan 0.000 0.423 107 T N 6.254 120.853 114.554 0.075 0.000 2.761 107 T HA 0.137 4.475 4.350 -0.020 0.000 0.287 107 T C 0.022 174.732 174.700 0.016 0.000 0.931 107 T CA 0.202 62.341 62.100 0.064 0.000 1.164 107 T CB 0.147 69.035 68.868 0.032 0.000 0.876 107 T HN 0.364 nan 8.240 nan 0.000 0.534 108 R N 1.606 122.121 120.500 0.024 0.000 2.888 108 R HA 0.676 5.003 4.340 -0.020 0.000 0.264 108 R C -0.466 175.685 176.300 -0.248 0.000 1.045 108 R CA -0.940 55.046 56.100 -0.189 0.000 0.962 108 R CB 1.860 31.923 30.300 -0.394 0.000 1.210 108 R HN 0.649 nan 8.270 nan 0.000 0.479 109 S N 0.633 116.055 115.700 -0.462 0.000 2.482 109 S HA 0.723 5.181 4.470 -0.020 0.000 0.303 109 S C -0.849 173.430 174.600 -0.535 0.000 1.091 109 S CA -0.676 57.334 58.200 -0.317 0.000 1.057 109 S CB 0.885 63.955 63.200 -0.217 0.000 1.031 109 S HN 0.364 nan 8.310 nan 0.000 0.485 110 F N 0.250 120.178 119.950 -0.037 0.000 2.593 110 F HA 0.554 5.069 4.527 -0.021 0.000 0.320 110 F C 1.011 176.815 175.800 0.007 0.000 1.060 110 F CA -0.850 57.154 58.000 0.006 0.000 0.940 110 F CB 1.921 40.974 39.000 0.089 0.000 1.268 110 F HN 0.549 nan 8.300 nan 0.000 0.475 111 T N 2.360 117.059 114.554 0.241 0.000 2.898 111 T HA 0.120 4.458 4.350 -0.020 0.000 0.301 111 T C -1.720 173.140 174.700 0.266 0.000 1.049 111 T CA -1.029 61.184 62.100 0.189 0.000 1.095 111 T CB 1.141 70.103 68.868 0.157 0.000 0.976 111 T HN 0.297 nan 8.240 nan 0.000 0.539 112 P HA -0.095 nan 4.420 nan 0.000 0.216 112 P C 1.514 179.085 177.300 0.452 0.000 1.150 112 P CA 0.583 63.923 63.100 0.400 0.000 0.837 112 P CB 0.202 32.129 31.700 0.378 0.000 0.786 113 E N 0.281 120.660 120.200 0.298 0.000 2.051 113 E HA -0.217 4.121 4.350 -0.020 0.000 0.192 113 E C 1.834 178.566 176.600 0.221 0.000 0.991 113 E CA 1.503 58.047 56.400 0.240 0.000 0.799 113 E CB -0.293 29.502 29.700 0.158 0.000 0.748 113 E HN 0.324 nan 8.360 nan 0.000 0.449 114 E N -0.511 119.814 120.200 0.208 0.000 2.072 114 E HA -0.163 4.175 4.350 -0.020 0.000 0.191 114 E C 1.999 178.625 176.600 0.044 0.000 0.985 114 E CA 1.005 57.499 56.400 0.156 0.000 0.801 114 E CB -0.323 29.538 29.700 0.268 0.000 0.750 114 E HN 0.205 nan 8.360 nan 0.000 0.452 115 F N 0.524 120.450 119.950 -0.042 0.000 2.095 115 F HA -0.195 4.318 4.527 -0.023 0.000 0.298 115 F C 1.684 177.316 175.800 -0.281 0.000 1.104 115 F CA 1.472 59.312 58.000 -0.266 0.000 1.232 115 F CB -0.224 38.595 39.000 -0.302 0.000 0.987 115 F HN -0.077 nan 8.300 nan 0.000 0.475 116 F N 0.207 120.197 119.950 0.066 0.000 2.661 116 F HA -0.066 4.456 4.527 -0.009 0.000 0.298 116 F C 2.670 178.481 175.800 0.018 0.000 1.137 116 F CA 0.777 58.779 58.000 0.003 0.000 1.454 116 F CB -0.510 38.533 39.000 0.071 0.000 1.103 116 F HN 0.127 nan 8.300 nan 0.000 0.577 117 S N 0.171 115.932 115.700 0.102 0.000 2.395 117 S HA -0.112 4.346 4.470 -0.020 0.000 0.225 117 S C 1.922 176.517 174.600 -0.009 0.000 1.027 117 S CA 0.735 58.977 58.200 0.070 0.000 0.965 117 S CB -0.770 62.457 63.200 0.046 0.000 0.812 117 S HN 0.395 nan 8.310 nan 0.000 0.482 118 I N 0.595 121.079 120.570 -0.145 0.000 2.286 118 I HA -0.089 4.069 4.170 -0.020 0.000 0.248 118 I C 2.347 178.352 176.117 -0.187 0.000 1.115 118 I CA 1.554 62.722 61.300 -0.221 0.000 1.392 118 I CB -0.437 37.322 38.000 -0.402 0.000 1.065 118 I HN 0.278 nan 8.210 nan 0.000 0.418 119 F N 2.093 121.823 119.950 -0.366 0.000 2.069 119 F HA -0.268 4.252 4.527 -0.012 0.000 0.298 119 F C 2.173 177.946 175.800 -0.045 0.000 1.113 119 F CA 2.125 59.979 58.000 -0.243 0.000 1.214 119 F CB -0.499 38.375 39.000 -0.209 0.000 0.978 119 F HN 0.065 nan 8.300 nan 0.000 0.474 120 N N -0.308 118.525 118.700 0.222 0.000 2.166 120 N HA -0.161 4.567 4.740 -0.020 0.000 0.186 120 N C 1.832 177.369 175.510 0.044 0.000 1.019 120 N CA 0.961 54.102 53.050 0.152 0.000 0.856 120 N CB -0.158 38.438 38.487 0.181 0.000 0.993 120 N HN 0.268 nan 8.380 nan 0.000 0.426 121 R N 0.324 120.841 120.500 0.029 0.000 2.115 121 R HA 0.028 4.356 4.340 -0.020 0.000 0.230 121 R C 2.048 178.408 176.300 0.100 0.000 1.111 121 R CA 0.921 57.052 56.100 0.051 0.000 0.976 121 R CB -0.004 30.306 30.300 0.017 0.000 0.870 121 R HN 0.157 nan 8.270 nan 0.000 0.445 122 S N 0.646 116.365 115.700 0.032 0.000 2.371 122 S HA -0.061 4.396 4.470 -0.020 0.000 0.224 122 S C 1.790 176.453 174.600 0.104 0.000 1.029 122 S CA 0.731 58.994 58.200 0.105 0.000 0.978 122 S CB -0.049 63.147 63.200 -0.006 0.000 0.833 122 S HN 0.077 nan 8.310 nan 0.000 0.466 123 I N 2.345 122.887 120.570 -0.047 0.000 2.226 123 I HA -0.147 4.011 4.170 -0.020 0.000 0.245 123 I C 2.133 178.319 176.117 0.114 0.000 1.100 123 I CA 1.158 62.457 61.300 -0.002 0.000 1.374 123 I CB -0.620 37.278 38.000 -0.171 0.000 1.057 123 I HN 0.223 nan 8.210 nan 0.000 0.413 124 D N 0.464 120.911 120.400 0.079 0.000 2.104 124 D HA -0.210 4.418 4.640 -0.020 0.000 0.194 124 D C 2.240 178.603 176.300 0.105 0.000 0.994 124 D CA 1.612 55.666 54.000 0.089 0.000 0.830 124 D CB -0.092 40.756 40.800 0.081 0.000 0.959 124 D HN 0.288 nan 8.370 nan 0.000 0.452 125 A N -0.831 122.049 122.820 0.099 0.000 1.986 125 A HA -0.149 4.159 4.320 -0.020 0.000 0.220 125 A C 2.154 179.721 177.584 -0.028 0.000 1.171 125 A CA 1.188 53.235 52.037 0.017 0.000 0.640 125 A CB -1.192 17.759 19.000 -0.081 0.000 0.811 125 A HN 0.390 nan 8.150 nan 0.000 0.451 126 F N 0.199 120.100 119.950 -0.080 0.000 2.102 126 F HA -0.120 4.396 4.527 -0.019 0.000 0.298 126 F C 2.103 177.911 175.800 0.013 0.000 1.105 126 F CA 1.887 59.840 58.000 -0.078 0.000 1.239 126 F CB -0.101 38.829 39.000 -0.117 0.000 0.991 126 F HN 0.114 nan 8.300 nan 0.000 0.474 127 K N -0.212 120.316 120.400 0.212 0.000 2.589 127 K HA -0.130 4.178 4.320 -0.020 0.000 0.195 127 K C -0.269 176.390 176.600 0.099 0.000 1.040 127 K CA 1.077 57.443 56.287 0.131 0.000 0.950 127 K CB -0.235 32.320 32.500 0.092 0.000 0.781 127 K HN 0.343 nan 8.250 nan 0.000 0.486 128 D N -0.599 119.862 120.400 0.102 0.000 2.672 128 D HA -0.007 4.621 4.640 -0.020 0.000 0.287 128 D C -0.824 175.511 176.300 0.059 0.000 1.559 128 D CA -0.264 53.773 54.000 0.061 0.000 0.796 128 D CB -0.065 40.760 40.800 0.042 0.000 1.181 128 D HN 0.014 nan 8.370 nan 0.000 0.458 129 F N 2.062 121.955 119.950 -0.094 0.000 2.640 129 F HA 0.388 4.903 4.527 -0.019 0.000 0.354 129 F C -0.189 175.551 175.800 -0.101 0.000 1.213 129 F CA -0.048 57.860 58.000 -0.153 0.000 1.314 129 F CB -0.005 38.838 39.000 -0.262 0.000 1.679 129 F HN -0.197 nan 8.300 nan 0.000 0.622 138 c N 1.298 119.929 118.600 0.052 0.000 2.183 138 c HA 0.716 5.274 4.570 -0.020 0.000 0.409 138 c C -0.133 173.971 174.090 0.023 0.000 1.022 138 c CA -0.434 55.905 56.329 0.017 0.000 1.367 138 c CB -1.713 40.796 42.510 -0.003 0.000 1.650 138 c HN 0.353 nan 8.230 nan 0.000 0.499 139 V N 3.371 123.299 119.914 0.023 0.000 2.962 139 V HA 0.481 4.588 4.120 -0.020 0.000 0.313 139 V C 0.274 176.380 176.094 0.019 0.000 1.099 139 V CA -0.461 61.852 62.300 0.021 0.000 0.971 139 V CB 2.070 33.904 31.823 0.020 0.000 1.028 139 V HN 0.643 nan 8.190 nan 0.000 0.430 140 L N 1.200 122.433 121.223 0.017 0.000 2.924 140 L HA 0.433 4.761 4.340 -0.020 0.000 0.172 140 L C 0.746 177.624 176.870 0.014 0.000 1.292 140 L CA 0.438 55.287 54.840 0.015 0.000 0.870 140 L CB 0.563 42.631 42.059 0.015 0.000 1.305 140 L HN 0.832 nan 8.230 nan 0.000 0.535 141 S N 0.000 115.708 115.700 0.013 0.000 2.498 141 S HA 0.000 4.458 4.470 -0.020 0.000 0.327 141 S CA 0.000 58.207 58.200 0.011 0.000 1.107 141 S CB 0.000 63.206 63.200 0.010 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517