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 1hik_1_A DATA FIRST_RESID 1 DATA SEQUENCE HKcDITLQEI IKTLNSLTEQ KTLcTELTVT DIFAASKNTT EKETFcRAAT DATA SEQUENCE VLRQFYSHHE KDTRcLGATA QQFHRHKQLI RFLKRLDRNL WGLAGLNScP DATA SEQUENCE VKEANQSTLE NFLERLKTIM REKYSKcSS 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.374 175.328 0.077 0.000 0.993 1 H CA 0.000 56.084 56.048 0.060 0.000 1.023 1 H CB 0.000 29.795 29.762 0.055 0.000 1.292 2 K N 1.492 121.938 120.400 0.076 0.000 2.240 2 K HA 0.211 4.531 4.320 -0.000 0.000 0.202 2 K C 0.819 177.455 176.600 0.059 0.000 1.053 2 K CA 0.876 57.193 56.287 0.049 0.000 0.973 2 K CB 0.051 32.569 32.500 0.029 0.000 0.924 2 K HN 0.547 nan 8.250 nan 0.000 0.477 3 c N 3.076 121.704 118.600 0.046 0.000 2.365 3 c HA 0.282 4.851 4.570 -0.000 0.000 0.386 3 c C 0.428 174.540 174.090 0.038 0.000 1.357 3 c CA -1.386 54.948 56.329 0.008 0.000 1.747 3 c CB -1.465 41.025 42.510 -0.034 0.000 2.487 3 c HN 0.230 nan 8.230 nan 0.000 0.585 4 D N 0.897 121.358 120.400 0.101 0.000 2.283 4 D HA 0.188 4.828 4.640 -0.000 0.000 0.248 4 D C 1.157 177.522 176.300 0.107 0.000 1.072 4 D CA -0.326 53.752 54.000 0.131 0.000 0.929 4 D CB 1.107 42.081 40.800 0.289 0.000 1.182 4 D HN 0.357 nan 8.370 nan 0.000 0.433 5 I N 0.036 120.656 120.570 0.083 0.000 2.850 5 I HA -0.138 4.032 4.170 -0.000 0.000 0.266 5 I C 1.767 177.935 176.117 0.086 0.000 1.257 5 I CA 0.807 62.155 61.300 0.080 0.000 1.465 5 I CB -0.876 37.157 38.000 0.054 0.000 1.091 5 I HN 0.182 nan 8.210 nan 0.000 0.467 6 T N 1.418 116.036 114.554 0.106 0.000 2.778 6 T HA -0.111 4.239 4.350 -0.000 0.000 0.269 6 T C 1.874 176.617 174.700 0.071 0.000 1.050 6 T CA 1.704 63.868 62.100 0.106 0.000 1.137 6 T CB -0.383 68.603 68.868 0.197 0.000 0.860 6 T HN 0.406 nan 8.240 nan 0.000 0.468 7 L N 0.573 121.849 121.223 0.088 0.000 2.017 7 L HA -0.140 4.199 4.340 -0.000 0.000 0.208 7 L C 2.874 179.789 176.870 0.076 0.000 1.073 7 L CA 1.409 56.296 54.840 0.079 0.000 0.745 7 L CB -0.428 41.717 42.059 0.143 0.000 0.894 7 L HN 0.237 nan 8.230 nan 0.000 0.432 8 Q N 0.001 119.868 119.800 0.112 0.000 2.226 8 Q HA -0.200 4.140 4.340 -0.000 0.000 0.204 8 Q C 1.966 177.964 176.000 -0.004 0.000 0.975 8 Q CA 1.422 57.257 55.803 0.053 0.000 0.866 8 Q CB 0.029 28.823 28.738 0.094 0.000 0.915 8 Q HN 0.346 nan 8.270 nan 0.000 0.440 9 E N -0.257 119.951 120.200 0.014 0.000 2.107 9 E HA -0.095 4.255 4.350 -0.000 0.000 0.191 9 E C 2.007 178.592 176.600 -0.025 0.000 0.982 9 E CA 0.934 57.334 56.400 0.001 0.000 0.809 9 E CB -0.071 29.645 29.700 0.026 0.000 0.756 9 E HN 0.484 nan 8.360 nan 0.000 0.459 10 I N 0.813 121.362 120.570 -0.036 0.000 2.286 10 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 10 I C 2.403 178.464 176.117 -0.093 0.000 1.104 10 I CA 0.726 61.983 61.300 -0.071 0.000 1.397 10 I CB -0.111 37.821 38.000 -0.113 0.000 1.072 10 I HN 0.017 nan 8.210 nan 0.000 0.417 11 I N 1.216 121.730 120.570 -0.093 0.000 2.315 11 I HA -0.287 3.883 4.170 -0.000 0.000 0.248 11 I C 2.535 178.570 176.117 -0.137 0.000 1.117 11 I CA 1.416 62.641 61.300 -0.125 0.000 1.404 11 I CB -0.246 37.659 38.000 -0.159 0.000 1.071 11 I HN 0.296 nan 8.210 nan 0.000 0.419 12 K N 0.343 120.670 120.400 -0.121 0.000 2.103 12 K HA -0.058 4.262 4.320 -0.000 0.000 0.204 12 K C 1.706 178.190 176.600 -0.194 0.000 1.052 12 K CA 1.620 57.826 56.287 -0.136 0.000 0.945 12 K CB -0.700 31.741 32.500 -0.098 0.000 0.722 12 K HN 0.069 nan 8.250 nan 0.000 0.443 13 T N 1.142 115.587 114.554 -0.183 0.000 2.857 13 T HA 0.002 4.351 4.350 -0.000 0.000 0.266 13 T C 1.562 176.116 174.700 -0.244 0.000 1.048 13 T CA 0.658 62.600 62.100 -0.262 0.000 1.139 13 T CB -0.124 68.674 68.868 -0.117 0.000 0.874 13 T HN -0.018 nan 8.240 nan 0.000 0.455 14 L N 2.132 123.257 121.223 -0.163 0.000 2.017 14 L HA -0.010 4.329 4.340 -0.000 0.000 0.208 14 L C 2.274 179.056 176.870 -0.147 0.000 1.073 14 L CA 1.435 56.195 54.840 -0.134 0.000 0.745 14 L CB -1.302 40.685 42.059 -0.120 0.000 0.894 14 L HN 0.192 nan 8.230 nan 0.000 0.432 15 N N -0.633 117.971 118.700 -0.160 0.000 2.036 15 N HA -0.163 4.577 4.740 -0.000 0.000 0.195 15 N C 1.910 177.325 175.510 -0.159 0.000 1.037 15 N CA 1.734 54.696 53.050 -0.147 0.000 0.855 15 N CB -0.305 38.095 38.487 -0.145 0.000 1.033 15 N HN 0.267 nan 8.380 nan 0.000 0.423 16 S N 1.005 116.563 115.700 -0.237 0.000 2.356 16 S HA -0.063 4.407 4.470 -0.000 0.000 0.223 16 S C 1.952 176.434 174.600 -0.196 0.000 1.032 16 S CA 0.605 58.642 58.200 -0.271 0.000 1.005 16 S CB -0.278 62.586 63.200 -0.560 0.000 0.867 16 S HN 0.131 nan 8.310 nan 0.000 0.449 17 L N 1.989 123.089 121.223 -0.206 0.000 2.042 17 L HA -0.082 4.258 4.340 -0.000 0.000 0.210 17 L C 2.690 179.529 176.870 -0.051 0.000 1.076 17 L CA 1.996 56.780 54.840 -0.093 0.000 0.749 17 L CB -1.894 40.122 42.059 -0.071 0.000 0.893 17 L HN 0.524 nan 8.230 nan 0.000 0.432 18 T N -4.889 109.626 114.554 -0.066 0.000 3.163 18 T HA -0.056 4.294 4.350 -0.000 0.000 0.260 18 T C 1.572 176.252 174.700 -0.034 0.000 1.156 18 T CA 0.760 62.833 62.100 -0.045 0.000 1.072 18 T CB 0.019 68.853 68.868 -0.057 0.000 0.937 18 T HN 0.375 nan 8.240 nan 0.000 0.528 19 E N 0.671 120.850 120.200 -0.036 0.000 2.175 19 E HA 0.084 4.434 4.350 -0.000 0.000 0.195 19 E C 0.951 177.554 176.600 0.005 0.000 0.934 19 E CA -0.201 56.187 56.400 -0.019 0.000 0.870 19 E CB 0.266 29.949 29.700 -0.029 0.000 0.838 19 E HN 0.568 nan 8.360 nan 0.000 0.474 20 Q N 2.009 121.817 119.800 0.013 0.000 2.244 20 Q HA -0.035 4.305 4.340 -0.000 0.000 0.278 20 Q C -0.957 175.072 176.000 0.048 0.000 1.093 20 Q CA 0.408 56.239 55.803 0.046 0.000 0.916 20 Q CB 0.452 29.232 28.738 0.070 0.000 1.159 20 Q HN -0.278 nan 8.270 nan 0.000 0.384 21 K N 3.805 124.237 120.400 0.055 0.000 2.307 21 K HA 0.454 4.774 4.320 -0.000 0.000 0.263 21 K C -1.064 175.581 176.600 0.074 0.000 0.973 21 K CA -0.318 56.002 56.287 0.055 0.000 0.846 21 K CB 1.918 34.444 32.500 0.042 0.000 1.100 21 K HN 0.733 nan 8.250 nan 0.000 0.438 22 T N 1.345 115.950 114.554 0.085 0.000 2.865 22 T HA 0.324 4.673 4.350 -0.000 0.000 0.294 22 T C 1.695 176.453 174.700 0.096 0.000 1.119 22 T CA -0.839 61.324 62.100 0.105 0.000 1.007 22 T CB 1.058 70.014 68.868 0.148 0.000 1.225 22 T HN 0.343 nan 8.240 nan 0.000 0.515 23 L N -0.119 121.157 121.223 0.089 0.000 2.197 23 L HA -0.135 4.205 4.340 -0.000 0.000 0.215 23 L C 2.335 179.248 176.870 0.073 0.000 1.095 23 L CA 1.121 55.999 54.840 0.064 0.000 0.764 23 L CB -0.467 41.616 42.059 0.039 0.000 0.897 23 L HN 0.723 nan 8.230 nan 0.000 0.436 24 c N -0.516 118.155 118.600 0.119 0.000 2.673 24 c HA 0.007 4.577 4.570 -0.000 0.000 0.264 24 c C 2.771 176.963 174.090 0.169 0.000 1.304 24 c CA 0.868 57.289 56.329 0.152 0.000 1.727 24 c CB -0.839 41.830 42.510 0.266 0.000 1.932 24 c HN 0.648 nan 8.230 nan 0.000 0.563 25 T N -2.109 112.511 114.554 0.110 0.000 3.163 25 T HA -0.013 4.336 4.350 -0.000 0.000 0.260 25 T C 1.178 175.899 174.700 0.034 0.000 1.156 25 T CA 1.117 63.246 62.100 0.049 0.000 1.072 25 T CB -0.317 68.574 68.868 0.038 0.000 0.937 25 T HN 0.487 nan 8.240 nan 0.000 0.528 26 E N 0.540 120.772 120.200 0.054 0.000 2.472 26 E HA 0.293 4.643 4.350 -0.000 0.000 0.196 26 E C 0.635 177.268 176.600 0.055 0.000 1.033 26 E CA -0.083 56.344 56.400 0.045 0.000 0.886 26 E CB 0.246 29.970 29.700 0.040 0.000 0.944 26 E HN 0.596 nan 8.360 nan 0.000 0.492 27 L N 1.526 122.800 121.223 0.084 0.000 2.453 27 L HA 0.162 4.502 4.340 -0.000 0.000 0.261 27 L C 0.809 177.781 176.870 0.170 0.000 1.179 27 L CA -0.113 54.793 54.840 0.109 0.000 0.813 27 L CB 0.442 42.506 42.059 0.009 0.000 1.110 27 L HN -0.065 nan 8.230 nan 0.000 0.466 28 T N -0.790 113.865 114.554 0.169 0.000 2.859 28 T HA 0.613 4.963 4.350 -0.000 0.000 0.281 28 T C -0.254 174.524 174.700 0.130 0.000 1.005 28 T CA -0.810 61.356 62.100 0.110 0.000 1.025 28 T CB 1.748 70.655 68.868 0.066 0.000 0.977 28 T HN 0.441 nan 8.240 nan 0.000 0.458 29 V N -0.332 119.555 119.914 -0.046 0.000 2.994 29 V HA 0.699 4.819 4.120 -0.000 0.000 0.318 29 V C 0.156 176.136 176.094 -0.191 0.000 1.085 29 V CA -1.010 61.182 62.300 -0.179 0.000 0.998 29 V CB 1.317 32.773 31.823 -0.611 0.000 1.063 29 V HN 0.944 nan 8.190 nan 0.000 0.447 30 T N 2.353 116.793 114.554 -0.190 0.000 2.750 30 T HA 0.069 4.419 4.350 -0.000 0.000 0.286 30 T C 0.122 174.762 174.700 -0.100 0.000 0.911 30 T CA 0.451 62.485 62.100 -0.110 0.000 1.130 30 T CB -0.456 68.362 68.868 -0.083 0.000 0.873 30 T HN 0.938 nan 8.240 nan 0.000 0.536 31 D N 3.598 124.002 120.400 0.007 0.000 2.501 31 D HA -0.053 4.587 4.640 -0.000 0.000 0.268 31 D C 1.272 177.606 176.300 0.057 0.000 1.361 31 D CA -0.498 53.578 54.000 0.127 0.000 1.258 31 D CB -0.295 40.589 40.800 0.141 0.000 1.136 31 D HN 0.621 nan 8.370 nan 0.000 0.528 32 I N -1.099 119.449 120.570 -0.036 0.000 3.334 32 I HA 0.024 4.194 4.170 -0.000 0.000 0.282 32 I C 0.708 176.720 176.117 -0.175 0.000 1.313 32 I CA 0.523 61.728 61.300 -0.158 0.000 1.396 32 I CB -0.428 37.433 38.000 -0.233 0.000 1.054 32 I HN 0.002 nan 8.210 nan 0.000 0.495 33 F N 1.241 121.249 119.950 0.096 0.000 2.641 33 F HA 0.524 5.051 4.527 -0.000 0.000 0.302 33 F C 2.007 177.822 175.800 0.026 0.000 1.098 33 F CA -0.437 57.576 58.000 0.023 0.000 1.318 33 F CB -0.288 38.690 39.000 -0.038 0.000 1.035 33 F HN 0.136 nan 8.300 nan 0.000 0.551 34 A N -0.019 122.905 122.820 0.173 0.000 2.415 34 A HA 0.657 4.977 4.320 -0.000 0.000 0.248 34 A C 1.188 178.818 177.584 0.077 0.000 1.299 34 A CA 0.144 52.248 52.037 0.112 0.000 0.899 34 A CB -0.831 18.222 19.000 0.088 0.000 0.997 34 A HN 0.107 nan 8.150 nan 0.000 0.506 35 A N -0.910 121.959 122.820 0.081 0.000 2.302 35 A HA 0.621 4.941 4.320 -0.000 0.000 0.285 35 A C 0.979 178.590 177.584 0.046 0.000 1.105 35 A CA 0.252 52.321 52.037 0.054 0.000 0.816 35 A CB 0.634 19.662 19.000 0.048 0.000 1.067 35 A HN 0.285 nan 8.150 nan 0.000 0.489 36 S N -0.251 115.468 115.700 0.031 0.000 2.670 36 S HA -0.004 4.466 4.470 -0.000 0.000 0.241 36 S C 1.733 176.342 174.600 0.017 0.000 1.077 36 S CA 0.493 58.707 58.200 0.023 0.000 0.899 36 S CB 0.027 63.238 63.200 0.019 0.000 0.835 36 S HN 0.860 nan 8.310 nan 0.000 0.481 37 K N 1.954 122.363 120.400 0.015 0.000 2.148 37 K HA 0.076 4.396 4.320 -0.000 0.000 0.204 37 K C 0.141 176.745 176.600 0.008 0.000 1.050 37 K CA 1.069 57.362 56.287 0.010 0.000 0.942 37 K CB -0.461 32.044 32.500 0.009 0.000 0.724 37 K HN 0.359 nan 8.250 nan 0.000 0.446 38 N N -0.563 118.144 118.700 0.012 0.000 6.033 38 N HA -0.195 4.545 4.740 -0.000 0.000 0.394 38 N C -0.212 175.298 175.510 0.000 0.000 1.156 38 N CA 0.603 53.659 53.050 0.010 0.000 2.206 38 N CB -0.621 37.869 38.487 0.004 0.000 0.665 38 N HN 0.533 nan 8.380 nan 0.000 0.591 39 T N -3.540 111.009 114.554 -0.008 0.000 3.212 39 T HA 0.558 4.907 4.350 -0.000 0.000 0.157 39 T C 0.255 174.931 174.700 -0.039 0.000 0.908 39 T CA 0.759 62.847 62.100 -0.020 0.000 0.954 39 T CB 1.332 70.188 68.868 -0.019 0.000 1.709 39 T HN 0.929 nan 8.240 nan 0.000 0.335 40 T N -0.598 113.915 114.554 -0.067 0.000 2.886 40 T HA 0.241 4.591 4.350 -0.000 0.000 0.341 40 T C 0.086 174.668 174.700 -0.196 0.000 1.839 40 T CA 0.307 62.344 62.100 -0.105 0.000 1.052 40 T CB 1.472 70.288 68.868 -0.088 0.000 1.715 40 T HN 0.568 nan 8.240 nan 0.000 0.504 41 E N 1.610 121.643 120.200 -0.280 0.000 2.065 41 E HA -0.194 4.156 4.350 -0.000 0.000 0.201 41 E C 1.652 177.779 176.600 -0.789 0.000 1.016 41 E CA 2.198 58.248 56.400 -0.583 0.000 0.818 41 E CB -0.012 29.378 29.700 -0.518 0.000 0.749 41 E HN 0.583 nan 8.360 nan 0.000 0.453 42 K N 0.109 120.258 120.400 -0.419 0.000 2.009 42 K HA -0.215 4.105 4.320 -0.000 0.000 0.210 42 K C 2.342 178.856 176.600 -0.143 0.000 1.049 42 K CA 1.738 57.882 56.287 -0.238 0.000 0.929 42 K CB -0.178 32.263 32.500 -0.097 0.000 0.714 42 K HN 0.177 nan 8.250 nan 0.000 0.440 43 E N 0.058 120.187 120.200 -0.119 0.000 2.023 43 E HA -0.174 4.176 4.350 -0.000 0.000 0.196 43 E C 1.980 178.548 176.600 -0.053 0.000 1.003 43 E CA 1.963 58.331 56.400 -0.054 0.000 0.809 43 E CB -0.001 29.673 29.700 -0.044 0.000 0.755 43 E HN 0.205 nan 8.360 nan 0.000 0.449 44 T N 0.583 115.079 114.554 -0.096 0.000 2.649 44 T HA -0.207 4.143 4.350 -0.000 0.000 0.268 44 T C 1.424 176.209 174.700 0.141 0.000 1.036 44 T CA 1.470 63.565 62.100 -0.009 0.000 1.157 44 T CB -0.350 68.502 68.868 -0.027 0.000 0.861 44 T HN 0.120 nan 8.240 nan 0.000 0.445 45 F N 0.648 120.563 119.950 -0.059 0.000 2.146 45 F HA 0.002 4.529 4.527 -0.000 0.000 0.298 45 F C 2.904 178.564 175.800 -0.234 0.000 1.096 45 F CA -0.291 57.643 58.000 -0.111 0.000 1.275 45 F CB -1.710 37.238 39.000 -0.087 0.000 1.008 45 F HN 0.312 nan 8.300 nan 0.000 0.480 46 c N 0.933 119.526 118.600 -0.012 0.000 2.422 46 c HA -0.142 4.428 4.570 -0.000 0.000 0.279 46 c C 2.912 176.838 174.090 -0.274 0.000 1.305 46 c CA 0.924 57.124 56.329 -0.215 0.000 1.757 46 c CB -1.092 41.451 42.510 0.055 0.000 1.962 46 c HN 0.411 nan 8.230 nan 0.000 0.499 47 R N 0.555 120.988 120.500 -0.111 0.000 2.062 47 R HA 0.062 4.402 4.340 -0.000 0.000 0.229 47 R C 2.600 178.831 176.300 -0.116 0.000 1.128 47 R CA 1.596 57.641 56.100 -0.093 0.000 0.960 47 R CB -0.501 29.764 30.300 -0.058 0.000 0.855 47 R HN 0.593 nan 8.270 nan 0.000 0.432 48 A N 0.636 123.406 122.820 -0.083 0.000 1.972 48 A HA -0.093 4.227 4.320 -0.000 0.000 0.219 48 A C 2.237 179.767 177.584 -0.090 0.000 1.169 48 A CA 1.657 53.692 52.037 -0.004 0.000 0.635 48 A CB -0.593 18.421 19.000 0.023 0.000 0.810 48 A HN 0.426 nan 8.150 nan 0.000 0.446 49 A N -1.142 121.481 122.820 -0.329 0.000 1.898 49 A HA -0.039 4.280 4.320 -0.000 0.000 0.216 49 A C 2.292 179.632 177.584 -0.407 0.000 1.181 49 A CA 2.139 53.813 52.037 -0.605 0.000 0.620 49 A CB -1.134 16.954 19.000 -1.519 0.000 0.819 49 A HN 0.397 nan 8.150 nan 0.000 0.442 50 T N 0.206 114.568 114.554 -0.321 0.000 2.708 50 T HA -0.135 4.214 4.350 -0.000 0.000 0.266 50 T C 1.970 176.620 174.700 -0.083 0.000 1.037 50 T CA 2.046 64.114 62.100 -0.054 0.000 1.146 50 T CB -0.599 68.271 68.868 0.003 0.000 0.865 50 T HN 0.371 nan 8.240 nan 0.000 0.435 51 V N 0.543 120.377 119.914 -0.133 0.000 2.427 51 V HA -0.048 4.072 4.120 -0.000 0.000 0.248 51 V C 2.420 178.405 176.094 -0.182 0.000 1.051 51 V CA 0.978 63.160 62.300 -0.196 0.000 1.048 51 V CB -1.029 30.589 31.823 -0.343 0.000 0.666 51 V HN 0.231 nan 8.190 nan 0.000 0.456 52 L N 0.322 121.467 121.223 -0.130 0.000 2.046 52 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 52 L C 2.727 179.521 176.870 -0.127 0.000 1.077 52 L CA 2.112 56.930 54.840 -0.038 0.000 0.747 52 L CB -1.290 40.806 42.059 0.062 0.000 0.896 52 L HN 0.377 nan 8.230 nan 0.000 0.432 53 R N -0.854 119.511 120.500 -0.224 0.000 2.075 53 R HA -0.161 4.179 4.340 -0.000 0.000 0.232 53 R C 2.223 178.120 176.300 -0.671 0.000 1.126 53 R CA 1.253 56.981 56.100 -0.620 0.000 0.963 53 R CB -0.057 30.217 30.300 -0.043 0.000 0.858 53 R HN 0.446 nan 8.270 nan 0.000 0.435 54 Q N -0.679 118.905 119.800 -0.360 0.000 2.124 54 Q HA -0.202 4.137 4.340 -0.000 0.000 0.202 54 Q C 1.782 177.501 176.000 -0.468 0.000 0.977 54 Q CA 1.807 57.338 55.803 -0.454 0.000 0.850 54 Q CB -0.185 28.321 28.738 -0.386 0.000 0.901 54 Q HN 0.315 nan 8.270 nan 0.000 0.429 55 F N 0.785 120.535 119.950 -0.333 0.000 2.022 55 F HA -0.284 4.243 4.527 -0.000 0.000 0.293 55 F C 2.305 178.188 175.800 0.137 0.000 1.142 55 F CA 1.735 59.712 58.000 -0.038 0.000 1.177 55 F CB -0.723 38.264 39.000 -0.022 0.000 0.982 55 F HN 0.172 nan 8.300 nan 0.000 0.473 56 Y N 0.183 120.742 120.300 0.432 0.000 2.241 56 Y HA -0.172 4.378 4.550 -0.000 0.000 0.286 56 Y C 2.458 178.441 175.900 0.137 0.000 1.166 56 Y CA 1.129 59.405 58.100 0.293 0.000 1.203 56 Y CB -2.110 36.491 38.460 0.235 0.000 0.977 56 Y HN 0.165 nan 8.280 nan 0.000 0.529 57 S N -0.586 115.170 115.700 0.094 0.000 2.453 57 S HA -0.176 4.294 4.470 -0.000 0.000 0.231 57 S C 1.324 176.029 174.600 0.176 0.000 1.005 57 S CA 1.082 59.373 58.200 0.151 0.000 0.949 57 S CB -0.601 62.584 63.200 -0.025 0.000 0.774 57 S HN 0.673 nan 8.310 nan 0.000 0.510 58 H N -0.270 118.667 119.070 -0.222 0.000 2.575 58 H HA 0.372 4.928 4.556 -0.000 0.000 0.267 58 H C 0.650 175.505 175.328 -0.788 0.000 0.966 58 H CA 0.553 56.322 56.048 -0.466 0.000 1.165 58 H CB 0.130 29.554 29.762 -0.563 0.000 1.433 58 H HN 0.526 nan 8.280 nan 0.000 0.544 59 H N -1.286 117.760 119.070 -0.039 0.000 2.885 59 H HA 0.113 4.669 4.556 -0.000 0.000 0.254 59 H C 1.280 176.730 175.328 0.203 0.000 1.185 59 H CA 0.059 56.090 56.048 -0.027 0.000 1.029 59 H CB 1.023 30.620 29.762 -0.275 0.000 1.743 59 H HN 0.400 nan 8.280 nan 0.000 0.632 60 E N 1.474 121.813 120.200 0.232 0.000 2.072 60 E HA -0.077 4.272 4.350 -0.000 0.000 0.191 60 E C 0.777 177.566 176.600 0.314 0.000 0.985 60 E CA 1.040 57.591 56.400 0.252 0.000 0.801 60 E CB 0.420 30.224 29.700 0.172 0.000 0.750 60 E HN -0.073 nan 8.360 nan 0.000 0.452 61 K N 1.327 121.832 120.400 0.175 0.000 2.726 61 K HA 0.134 4.454 4.320 -0.000 0.000 0.209 61 K C -0.849 175.783 176.600 0.054 0.000 1.082 61 K CA -0.184 56.177 56.287 0.123 0.000 1.081 61 K CB 0.597 33.137 32.500 0.068 0.000 0.830 61 K HN 0.081 nan 8.250 nan 0.000 0.470 62 D N 1.025 121.464 120.400 0.066 0.000 2.343 62 D HA 0.044 4.684 4.640 -0.000 0.000 0.255 62 D C 0.664 176.950 176.300 -0.023 0.000 1.187 62 D CA 0.336 54.348 54.000 0.020 0.000 0.875 62 D CB 1.306 42.175 40.800 0.114 0.000 1.136 62 D HN 0.055 nan 8.370 nan 0.000 0.469 63 T N 4.030 118.568 114.554 -0.027 0.000 2.803 63 T HA -0.183 4.166 4.350 -0.000 0.000 0.269 63 T C 1.770 176.444 174.700 -0.043 0.000 1.052 63 T CA 1.160 63.236 62.100 -0.040 0.000 1.136 63 T CB 0.044 68.892 68.868 -0.032 0.000 0.864 63 T HN 0.427 nan 8.240 nan 0.000 0.467 64 R N -0.160 120.327 120.500 -0.022 0.000 2.235 64 R HA 0.105 4.445 4.340 -0.000 0.000 0.213 64 R C 1.988 178.264 176.300 -0.040 0.000 1.059 64 R CA 0.775 56.865 56.100 -0.015 0.000 0.997 64 R CB -0.271 30.038 30.300 0.014 0.000 0.884 64 R HN 0.410 nan 8.270 nan 0.000 0.462 65 c N -1.087 117.452 118.600 -0.102 0.000 3.097 65 c HA 0.277 4.847 4.570 -0.000 0.000 0.335 65 c C 1.994 175.799 174.090 -0.474 0.000 1.283 65 c CA -0.505 55.686 56.329 -0.229 0.000 1.778 65 c CB -0.259 42.137 42.510 -0.190 0.000 2.365 65 c HN 0.384 nan 8.230 nan 0.000 0.627 66 L N 1.842 122.854 121.223 -0.351 0.000 2.187 66 L HA 0.085 4.424 4.340 -0.000 0.000 0.213 66 L C 1.445 178.305 176.870 -0.016 0.000 1.100 66 L CA 1.674 56.394 54.840 -0.199 0.000 0.765 66 L CB -0.979 41.011 42.059 -0.114 0.000 0.904 66 L HN 0.600 nan 8.230 nan 0.000 0.437 67 G N -1.968 106.812 108.800 -0.034 0.000 2.767 67 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.686 67 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.686 67 G C 0.444 175.347 174.900 0.005 0.000 1.213 67 G CA -0.293 44.826 45.100 0.032 0.000 0.803 67 G HN 0.242 nan 8.290 nan 0.000 0.603 68 A N 1.818 124.645 122.820 0.011 0.000 1.832 68 A HA 0.445 4.765 4.320 -0.000 0.000 0.214 68 A C 2.213 179.805 177.584 0.013 0.000 1.204 68 A CA 2.699 54.734 52.037 -0.003 0.000 0.606 68 A CB -1.030 17.972 19.000 0.003 0.000 0.849 68 A HN 2.563 nan 8.150 nan 0.000 0.445 69 T N -3.322 111.258 114.554 0.044 0.000 2.698 69 T HA 0.501 4.851 4.350 -0.000 0.000 0.295 69 T C 1.188 175.954 174.700 0.110 0.000 1.007 69 T CA 0.118 62.254 62.100 0.060 0.000 0.980 69 T CB 1.068 69.972 68.868 0.059 0.000 1.036 69 T HN 0.700 nan 8.240 nan 0.000 0.526 70 A N -0.331 122.558 122.820 0.116 0.000 1.929 70 A HA -0.042 4.277 4.320 -0.000 0.000 0.216 70 A C 2.405 180.111 177.584 0.203 0.000 1.176 70 A CA 1.418 53.562 52.037 0.179 0.000 0.628 70 A CB -1.047 18.029 19.000 0.126 0.000 0.816 70 A HN 0.946 nan 8.150 nan 0.000 0.444 71 Q N -0.545 119.338 119.800 0.138 0.000 2.167 71 Q HA -0.242 4.098 4.340 -0.000 0.000 0.202 71 Q C 2.070 178.178 176.000 0.181 0.000 0.970 71 Q CA 1.862 57.742 55.803 0.129 0.000 0.855 71 Q CB -0.111 28.673 28.738 0.077 0.000 0.911 71 Q HN 0.787 nan 8.270 nan 0.000 0.438 72 Q N -0.666 119.240 119.800 0.175 0.000 2.046 72 Q HA -0.127 4.212 4.340 -0.000 0.000 0.200 72 Q C 1.782 177.946 176.000 0.273 0.000 0.975 72 Q CA 1.453 57.367 55.803 0.185 0.000 0.836 72 Q CB -0.142 28.678 28.738 0.137 0.000 0.896 72 Q HN 0.336 nan 8.270 nan 0.000 0.428 73 F N 0.749 120.766 119.950 0.111 0.000 2.134 73 F HA -0.254 4.273 4.527 -0.000 0.000 0.299 73 F C 2.241 178.122 175.800 0.134 0.000 1.097 73 F CA 1.851 59.925 58.000 0.123 0.000 1.264 73 F CB -0.666 38.390 39.000 0.094 0.000 1.001 73 F HN 0.283 nan 8.300 nan 0.000 0.479 74 H N 0.860 119.930 119.070 -0.001 0.000 2.319 74 H HA -0.153 4.403 4.556 -0.000 0.000 0.299 74 H C 2.420 177.706 175.328 -0.069 0.000 1.092 74 H CA 2.055 58.030 56.048 -0.121 0.000 1.302 74 H CB -0.198 29.544 29.762 -0.032 0.000 1.373 74 H HN 0.237 nan 8.280 nan 0.000 0.497 75 R N -0.613 119.906 120.500 0.033 0.000 2.091 75 R HA -0.154 4.186 4.340 -0.000 0.000 0.238 75 R C 2.643 178.949 176.300 0.010 0.000 1.136 75 R CA 1.369 57.491 56.100 0.036 0.000 0.959 75 R CB -0.613 29.779 30.300 0.152 0.000 0.856 75 R HN 0.577 nan 8.270 nan 0.000 0.437 76 H N 1.081 120.138 119.070 -0.022 0.000 2.353 76 H HA -0.078 4.478 4.556 -0.000 0.000 0.300 76 H C 1.590 176.870 175.328 -0.080 0.000 1.090 76 H CA 1.541 57.599 56.048 0.016 0.000 1.327 76 H CB 0.317 30.157 29.762 0.129 0.000 1.383 76 H HN 0.103 nan 8.280 nan 0.000 0.508 77 K N 0.292 120.494 120.400 -0.329 0.000 2.148 77 K HA -0.145 4.175 4.320 -0.000 0.000 0.204 77 K C 2.347 178.701 176.600 -0.412 0.000 1.050 77 K CA 0.930 56.955 56.287 -0.438 0.000 0.942 77 K CB -0.037 32.136 32.500 -0.544 0.000 0.724 77 K HN 0.397 nan 8.250 nan 0.000 0.446 78 Q N 0.986 120.538 119.800 -0.412 0.000 2.119 78 Q HA -0.102 4.238 4.340 -0.000 0.000 0.201 78 Q C 2.134 178.053 176.000 -0.135 0.000 0.972 78 Q CA 0.785 56.377 55.803 -0.351 0.000 0.847 78 Q CB 0.108 28.683 28.738 -0.272 0.000 0.903 78 Q HN 0.273 nan 8.270 nan 0.000 0.433 79 L N 0.555 121.733 121.223 -0.075 0.000 1.994 79 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 79 L C 2.081 178.937 176.870 -0.023 0.000 1.071 79 L CA 1.495 56.349 54.840 0.024 0.000 0.745 79 L CB -0.577 41.517 42.059 0.058 0.000 0.892 79 L HN 0.350 nan 8.230 nan 0.000 0.431 80 I N 0.213 120.678 120.570 -0.176 0.000 2.226 80 I HA -0.279 3.890 4.170 -0.000 0.000 0.245 80 I C 2.771 178.748 176.117 -0.233 0.000 1.100 80 I CA 1.278 62.467 61.300 -0.184 0.000 1.374 80 I CB -1.256 36.572 38.000 -0.286 0.000 1.057 80 I HN 0.445 nan 8.210 nan 0.000 0.413 81 R N 0.437 120.765 120.500 -0.287 0.000 2.092 81 R HA -0.172 4.168 4.340 -0.000 0.000 0.231 81 R C 2.288 178.429 176.300 -0.265 0.000 1.119 81 R CA 1.518 57.410 56.100 -0.347 0.000 0.970 81 R CB -0.212 29.792 30.300 -0.493 0.000 0.864 81 R HN 0.118 nan 8.270 nan 0.000 0.440 82 F N 0.357 120.242 119.950 -0.108 0.000 2.335 82 F HA 0.003 4.530 4.527 -0.000 0.000 0.296 82 F C 1.898 177.673 175.800 -0.043 0.000 1.091 82 F CA 0.285 58.245 58.000 -0.067 0.000 1.399 82 F CB -0.329 38.639 39.000 -0.054 0.000 1.067 82 F HN 0.001 nan 8.300 nan 0.000 0.520 83 L N 0.199 121.508 121.223 0.144 0.000 2.131 83 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 83 L C 2.180 179.114 176.870 0.107 0.000 1.092 83 L CA 1.645 56.575 54.840 0.150 0.000 0.759 83 L CB -0.872 41.320 42.059 0.221 0.000 0.903 83 L HN 0.023 nan 8.230 nan 0.000 0.435 84 K N -1.426 118.898 120.400 -0.126 0.000 2.103 84 K HA -0.073 4.247 4.320 -0.000 0.000 0.204 84 K C 2.181 178.794 176.600 0.022 0.000 1.052 84 K CA 0.541 56.711 56.287 -0.195 0.000 0.945 84 K CB 0.056 32.334 32.500 -0.370 0.000 0.722 84 K HN 0.106 nan 8.250 nan 0.000 0.443 85 R N 0.926 121.457 120.500 0.051 0.000 2.075 85 R HA -0.052 4.287 4.340 -0.000 0.000 0.232 85 R C 2.272 178.634 176.300 0.104 0.000 1.126 85 R CA 0.909 57.069 56.100 0.100 0.000 0.963 85 R CB -0.861 29.547 30.300 0.179 0.000 0.858 85 R HN 0.255 nan 8.270 nan 0.000 0.435 86 L N 0.861 122.147 121.223 0.104 0.000 2.042 86 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 86 L C 1.850 178.757 176.870 0.062 0.000 1.076 86 L CA 1.754 56.630 54.840 0.061 0.000 0.749 86 L CB -0.375 41.720 42.059 0.059 0.000 0.893 86 L HN 0.131 nan 8.230 nan 0.000 0.432 87 D N -0.451 120.029 120.400 0.134 0.000 2.117 87 D HA -0.244 4.396 4.640 -0.000 0.000 0.197 87 D C 2.280 178.734 176.300 0.258 0.000 0.987 87 D CA 1.120 55.226 54.000 0.177 0.000 0.829 87 D CB 0.054 41.098 40.800 0.407 0.000 0.961 87 D HN 0.095 nan 8.370 nan 0.000 0.460 88 R N -0.026 120.621 120.500 0.245 0.000 2.081 88 R HA -0.108 4.232 4.340 -0.000 0.000 0.235 88 R C 1.691 178.111 176.300 0.200 0.000 1.131 88 R CA 1.401 57.646 56.100 0.242 0.000 0.960 88 R CB -0.043 30.348 30.300 0.151 0.000 0.856 88 R HN 0.149 nan 8.270 nan 0.000 0.436 89 N N 0.419 119.194 118.700 0.124 0.000 2.216 89 N HA -0.099 4.641 4.740 -0.000 0.000 0.183 89 N C 1.750 177.291 175.510 0.053 0.000 1.017 89 N CA 0.956 54.059 53.050 0.087 0.000 0.861 89 N CB -0.035 38.476 38.487 0.040 0.000 0.986 89 N HN 0.270 nan 8.380 nan 0.000 0.428 90 L N -1.231 119.983 121.223 -0.016 0.000 2.240 90 L HA -0.022 4.318 4.340 -0.000 0.000 0.211 90 L C 1.983 178.839 176.870 -0.024 0.000 1.106 90 L CA 0.547 55.310 54.840 -0.130 0.000 0.793 90 L CB -0.145 41.762 42.059 -0.252 0.000 0.927 90 L HN 0.204 nan 8.230 nan 0.000 0.446 91 W N -0.190 121.160 121.300 0.084 0.000 2.408 91 W HA -0.075 4.585 4.660 -0.000 0.000 0.311 91 W C 2.490 179.075 176.519 0.110 0.000 1.190 91 W CA 0.946 58.349 57.345 0.097 0.000 1.321 91 W CB -0.517 28.995 29.460 0.087 0.000 1.143 91 W HN 0.089 nan 8.180 nan 0.000 0.501 92 G N 0.057 109.077 108.800 0.366 0.000 2.448 92 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.219 92 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.219 92 G C 1.335 176.424 174.900 0.314 0.000 1.127 92 G CA 0.830 46.111 45.100 0.303 0.000 0.766 92 G HN 0.149 nan 8.290 nan 0.000 0.552 93 L N 1.024 122.379 121.223 0.220 0.000 2.093 93 L HA 0.254 4.593 4.340 -0.000 0.000 0.208 93 L C 2.985 179.914 176.870 0.098 0.000 1.085 93 L CA 1.886 56.741 54.840 0.024 0.000 0.755 93 L CB -0.471 41.588 42.059 -0.000 0.000 0.904 93 L HN 0.212 nan 8.230 nan 0.000 0.435 94 A N -1.023 121.934 122.820 0.230 0.000 1.897 94 A HA 0.212 4.532 4.320 -0.000 0.000 0.215 94 A C 1.970 179.651 177.584 0.162 0.000 1.181 94 A CA 1.141 53.309 52.037 0.218 0.000 0.620 94 A CB -1.050 18.090 19.000 0.232 0.000 0.821 94 A HN 0.766 nan 8.150 nan 0.000 0.443 95 G N -1.874 107.054 108.800 0.214 0.000 2.168 95 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.263 95 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.263 95 G C 0.173 175.174 174.900 0.167 0.000 0.977 95 G CA 0.744 45.952 45.100 0.181 0.000 0.659 95 G HN 0.502 nan 8.290 nan 0.000 0.533 96 L N -1.364 119.992 121.223 0.221 0.000 2.304 96 L HA 0.668 5.008 4.340 -0.000 0.000 0.268 96 L C 0.965 178.028 176.870 0.321 0.000 1.010 96 L CA -0.793 54.172 54.840 0.208 0.000 0.813 96 L CB 1.906 44.067 42.059 0.170 0.000 1.315 96 L HN 0.134 nan 8.230 nan 0.000 0.445 97 N N -1.223 117.623 118.700 0.242 0.000 2.073 97 N HA 0.025 4.765 4.740 -0.000 0.000 0.227 97 N C -1.320 174.299 175.510 0.183 0.000 1.367 97 N CA -0.159 53.025 53.050 0.224 0.000 0.775 97 N CB 0.912 39.387 38.487 -0.020 0.000 1.234 97 N HN 0.471 nan 8.380 nan 0.000 0.512 98 S N -0.167 115.634 115.700 0.168 0.000 2.456 98 S HA 0.669 5.139 4.470 -0.000 0.000 0.316 98 S C -0.615 174.053 174.600 0.114 0.000 1.089 98 S CA -0.591 57.676 58.200 0.112 0.000 1.101 98 S CB 1.374 64.616 63.200 0.070 0.000 0.995 98 S HN 0.101 nan 8.310 nan 0.000 0.468 99 c N 4.646 123.307 118.600 0.101 0.000 2.599 99 c HA 0.602 5.172 4.570 -0.000 0.000 0.354 99 c C -2.536 171.581 174.090 0.045 0.000 1.092 99 c CA -0.916 55.458 56.329 0.074 0.000 1.280 99 c CB 1.525 44.092 42.510 0.094 0.000 1.829 99 c HN 0.860 nan 8.230 nan 0.000 0.454 100 P HA 0.227 nan 4.420 nan 0.000 0.219 100 P C -0.382 176.921 177.300 0.006 0.000 1.847 100 P CA -0.064 63.046 63.100 0.016 0.000 1.110 100 P CB 0.397 32.105 31.700 0.014 0.000 1.839 101 V N 4.220 124.135 119.914 0.001 0.000 2.180 101 V HA -0.046 4.074 4.120 -0.000 0.000 0.238 101 V C 1.760 177.849 176.094 -0.008 0.000 1.337 101 V CA 0.320 62.613 62.300 -0.013 0.000 1.338 101 V CB -0.973 30.834 31.823 -0.026 0.000 1.431 101 V HN 0.473 nan 8.190 nan 0.000 0.498 102 K N 1.124 121.523 120.400 -0.003 0.000 2.476 102 K HA 0.194 4.514 4.320 -0.000 0.000 0.196 102 K C 0.101 176.703 176.600 0.003 0.000 1.025 102 K CA -0.245 56.043 56.287 0.002 0.000 1.138 102 K CB 0.548 33.051 32.500 0.005 0.000 0.860 102 K HN 0.437 nan 8.250 nan 0.000 0.515 103 E N 1.014 121.214 120.200 -0.000 0.000 2.354 103 E HA 0.126 4.476 4.350 -0.000 0.000 0.269 103 E C 0.378 176.981 176.600 0.005 0.000 1.036 103 E CA 0.055 56.458 56.400 0.005 0.000 0.876 103 E CB 1.652 31.355 29.700 0.005 0.000 1.009 103 E HN 0.296 nan 8.360 nan 0.000 0.416 104 A N 3.627 126.455 122.820 0.012 0.000 1.920 104 A HA -0.038 4.282 4.320 -0.000 0.000 0.209 104 A C 1.054 178.648 177.584 0.017 0.000 1.229 104 A CA 0.274 52.318 52.037 0.013 0.000 0.671 104 A CB -0.206 18.802 19.000 0.015 0.000 0.886 104 A HN 0.600 nan 8.150 nan 0.000 0.461 105 N N 1.338 120.053 118.700 0.024 0.000 2.458 105 N HA 0.083 4.823 4.740 -0.000 0.000 0.258 105 N C -0.300 175.229 175.510 0.033 0.000 1.219 105 N CA 0.393 53.462 53.050 0.032 0.000 0.902 105 N CB 0.322 38.834 38.487 0.041 0.000 1.076 105 N HN 0.320 nan 8.380 nan 0.000 0.455 106 Q N 1.338 121.159 119.800 0.034 0.000 2.226 106 Q HA 0.448 4.787 4.340 -0.000 0.000 0.256 106 Q C -0.805 175.226 176.000 0.053 0.000 0.962 106 Q CA -0.552 55.270 55.803 0.031 0.000 0.887 106 Q CB 1.752 30.508 28.738 0.030 0.000 1.282 106 Q HN 0.591 nan 8.270 nan 0.000 0.449 107 S N 0.499 116.232 115.700 0.056 0.000 2.536 107 S HA 0.376 4.846 4.470 -0.000 0.000 0.287 107 S C -0.446 174.190 174.600 0.060 0.000 1.101 107 S CA -0.792 57.465 58.200 0.096 0.000 0.950 107 S CB 1.644 64.969 63.200 0.208 0.000 1.056 107 S HN 0.669 nan 8.310 nan 0.000 0.481 108 T N 0.676 115.269 114.554 0.064 0.000 2.940 108 T HA 0.123 4.473 4.350 -0.000 0.000 0.309 108 T C 1.322 176.037 174.700 0.025 0.000 1.056 108 T CA -0.457 61.666 62.100 0.039 0.000 1.137 108 T CB 0.163 69.055 68.868 0.041 0.000 0.976 108 T HN 0.430 nan 8.240 nan 0.000 0.547 109 L N 1.560 122.732 121.223 -0.086 0.000 2.081 109 L HA -0.121 4.219 4.340 -0.000 0.000 0.212 109 L C 2.703 179.568 176.870 -0.008 0.000 1.080 109 L CA 2.337 57.060 54.840 -0.194 0.000 0.754 109 L CB -0.817 40.911 42.059 -0.551 0.000 0.893 109 L HN 1.000 nan 8.230 nan 0.000 0.433 110 E N -0.612 119.585 120.200 -0.004 0.000 2.038 110 E HA -0.284 4.065 4.350 -0.000 0.000 0.195 110 E C 1.638 178.267 176.600 0.049 0.000 1.000 110 E CA 1.729 58.141 56.400 0.019 0.000 0.803 110 E CB -0.174 29.535 29.700 0.016 0.000 0.750 110 E HN 0.586 nan 8.360 nan 0.000 0.448 111 N N -0.307 118.436 118.700 0.072 0.000 2.459 111 N HA -0.084 4.656 4.740 -0.000 0.000 0.181 111 N C 1.327 176.915 175.510 0.130 0.000 1.046 111 N CA 0.511 53.607 53.050 0.076 0.000 0.904 111 N CB -0.329 38.203 38.487 0.073 0.000 0.964 111 N HN 0.236 nan 8.380 nan 0.000 0.444 112 F N 1.134 121.101 119.950 0.027 0.000 2.149 112 F HA 0.093 4.619 4.527 -0.000 0.000 0.294 112 F C 1.860 177.723 175.800 0.105 0.000 1.095 112 F CA 0.806 58.866 58.000 0.100 0.000 1.276 112 F CB -0.111 38.899 39.000 0.016 0.000 1.023 112 F HN -0.105 nan 8.300 nan 0.000 0.480 113 L N 0.436 121.746 121.223 0.146 0.000 2.141 113 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 113 L C 2.596 179.428 176.870 -0.064 0.000 1.094 113 L CA 1.660 56.515 54.840 0.026 0.000 0.763 113 L CB -0.947 41.135 42.059 0.037 0.000 0.908 113 L HN 0.292 nan 8.230 nan 0.000 0.437 114 E N 1.193 121.361 120.200 -0.053 0.000 2.106 114 E HA -0.294 4.056 4.350 -0.000 0.000 0.192 114 E C 2.258 178.767 176.600 -0.153 0.000 0.984 114 E CA 1.357 57.706 56.400 -0.085 0.000 0.806 114 E CB -0.009 29.659 29.700 -0.053 0.000 0.750 114 E HN 0.398 nan 8.360 nan 0.000 0.458 115 R N 0.404 120.779 120.500 -0.208 0.000 2.090 115 R HA 0.042 4.382 4.340 -0.000 0.000 0.228 115 R C 2.664 178.638 176.300 -0.544 0.000 1.110 115 R CA 0.698 56.560 56.100 -0.398 0.000 0.973 115 R CB -0.270 29.735 30.300 -0.492 0.000 0.869 115 R HN 0.271 nan 8.270 nan 0.000 0.440 116 L N 0.736 121.714 121.223 -0.409 0.000 2.056 116 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 116 L C 2.411 179.156 176.870 -0.208 0.000 1.078 116 L CA 1.535 56.211 54.840 -0.274 0.000 0.749 116 L CB -0.290 41.676 42.059 -0.154 0.000 0.901 116 L HN 0.269 nan 8.230 nan 0.000 0.433 117 K N -0.941 119.352 120.400 -0.179 0.000 2.063 117 K HA -0.197 4.122 4.320 -0.000 0.000 0.208 117 K C 1.872 178.385 176.600 -0.144 0.000 1.048 117 K CA 2.016 58.216 56.287 -0.145 0.000 0.928 117 K CB -0.010 32.414 32.500 -0.125 0.000 0.713 117 K HN 0.297 nan 8.250 nan 0.000 0.442 118 T N 1.249 115.700 114.554 -0.171 0.000 2.737 118 T HA -0.083 4.267 4.350 -0.000 0.000 0.265 118 T C 1.838 176.453 174.700 -0.141 0.000 1.038 118 T CA 1.226 63.234 62.100 -0.153 0.000 1.144 118 T CB -0.106 68.657 68.868 -0.175 0.000 0.866 118 T HN 0.160 nan 8.240 nan 0.000 0.434 119 I N 0.796 121.251 120.570 -0.193 0.000 2.264 119 I HA -0.177 3.993 4.170 -0.000 0.000 0.248 119 I C 2.321 178.412 176.117 -0.042 0.000 1.111 119 I CA 0.980 62.200 61.300 -0.134 0.000 1.382 119 I CB -0.139 37.749 38.000 -0.187 0.000 1.060 119 I HN 0.214 nan 8.210 nan 0.000 0.418 120 M N -0.708 118.854 119.600 -0.064 0.000 2.200 120 M HA -0.112 4.368 4.480 -0.000 0.000 0.265 120 M C 2.229 178.539 176.300 0.016 0.000 1.066 120 M CA 1.419 56.701 55.300 -0.031 0.000 1.127 120 M CB -1.108 31.439 32.600 -0.088 0.000 1.379 120 M HN 0.113 nan 8.290 nan 0.000 0.420 121 R N 0.358 120.846 120.500 -0.019 0.000 2.148 121 R HA -0.126 4.214 4.340 -0.000 0.000 0.227 121 R C 1.958 178.297 176.300 0.064 0.000 1.103 121 R CA 1.060 57.167 56.100 0.012 0.000 0.983 121 R CB -0.414 29.855 30.300 -0.051 0.000 0.874 121 R HN 0.411 nan 8.270 nan 0.000 0.451 122 E N 0.961 121.176 120.200 0.025 0.000 2.047 122 E HA -0.151 4.198 4.350 -0.000 0.000 0.191 122 E C 1.653 178.284 176.600 0.053 0.000 0.987 122 E CA 1.419 57.834 56.400 0.025 0.000 0.799 122 E CB 0.018 29.715 29.700 -0.005 0.000 0.752 122 E HN -0.124 nan 8.360 nan 0.000 0.449 123 K N -0.174 120.270 120.400 0.072 0.000 2.032 123 K HA -0.188 4.132 4.320 -0.000 0.000 0.209 123 K C 2.247 178.895 176.600 0.080 0.000 1.048 123 K CA 1.613 57.951 56.287 0.084 0.000 0.927 123 K CB -0.972 31.604 32.500 0.126 0.000 0.712 123 K HN 0.324 nan 8.250 nan 0.000 0.441 124 Y N 1.232 121.531 120.300 -0.002 0.000 2.128 124 Y HA -0.252 4.298 4.550 -0.000 0.000 0.284 124 Y C 2.766 178.662 175.900 -0.007 0.000 1.154 124 Y CA 2.110 60.206 58.100 -0.006 0.000 1.149 124 Y CB -0.388 38.061 38.460 -0.019 0.000 0.976 124 Y HN 0.045 nan 8.280 nan 0.000 0.505 125 S N -0.371 115.420 115.700 0.153 0.000 2.383 125 S HA -0.161 4.309 4.470 -0.000 0.000 0.227 125 S C 1.883 176.479 174.600 -0.008 0.000 1.026 125 S CA 1.329 59.575 58.200 0.077 0.000 0.981 125 S CB -0.245 63.003 63.200 0.080 0.000 0.818 125 S HN 0.461 nan 8.310 nan 0.000 0.472 126 K N -0.265 120.130 120.400 -0.009 0.000 2.362 126 K HA 0.055 4.375 4.320 -0.000 0.000 0.200 126 K C 1.523 178.089 176.600 -0.055 0.000 1.046 126 K CA 0.711 56.984 56.287 -0.024 0.000 0.952 126 K CB -0.146 32.348 32.500 -0.009 0.000 0.753 126 K HN 0.370 nan 8.250 nan 0.000 0.466 127 c N 0.219 118.755 118.600 -0.107 0.000 2.697 127 c HA 0.118 4.687 4.570 -0.000 0.000 0.267 127 c C 2.010 175.992 174.090 -0.179 0.000 1.278 127 c CA 0.226 56.465 56.329 -0.150 0.000 1.708 127 c CB -0.738 41.648 42.510 -0.207 0.000 1.860 127 c HN 0.526 nan 8.230 nan 0.000 0.589 128 S N -2.276 113.331 115.700 -0.156 0.000 3.624 128 S HA 0.123 4.593 4.470 -0.000 0.000 0.244 128 S C 0.709 175.273 174.600 -0.059 0.000 1.115 128 S CA 0.048 58.173 58.200 -0.124 0.000 0.820 128 S CB -0.243 62.859 63.200 -0.164 0.000 0.964 128 S HN 0.254 nan 8.310 nan 0.000 0.508 129 S N 0.000 115.678 115.700 -0.037 0.000 2.498 129 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 129 S CA 0.000 58.190 58.200 -0.016 0.000 1.107 129 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517