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 1bqr_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADFEVHMLNK GKDGAMVFEP ASLKVAPGDT VTFIPTDKGH NVETIKGMIP DATA SEQUENCE DGAEAFKSKI NENYKVTFTA PGVYGVKCTP HYGMGMVGVV QVGDAPANLE DATA SEQUENCE AVKGAKNPKK AQERLDAALA ALGN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.518 177.584 -0.110 0.000 1.274 1 A CA 0.000 51.985 52.037 -0.087 0.000 0.836 1 A CB 0.000 18.942 19.000 -0.097 0.000 0.831 2 D N 0.610 120.835 120.400 -0.291 0.000 2.375 2 D HA 0.755 5.396 4.640 0.002 0.000 0.247 2 D C -1.139 174.913 176.300 -0.412 0.000 1.061 2 D CA 0.376 54.256 54.000 -0.201 0.000 0.834 2 D CB 1.418 42.139 40.800 -0.132 0.000 1.247 2 D HN 0.277 nan 8.370 nan 0.000 0.489 3 F N 0.244 120.154 119.950 -0.068 0.000 2.611 3 F HA 0.392 4.919 4.527 0.002 0.000 0.324 3 F C 0.617 176.339 175.800 -0.129 0.000 1.061 3 F CA -0.852 57.100 58.000 -0.080 0.000 0.954 3 F CB 1.839 40.787 39.000 -0.087 0.000 1.301 3 F HN 0.007 nan 8.300 nan 0.000 0.482 4 E N 0.603 120.854 120.200 0.084 0.000 2.222 4 E HA 0.665 5.016 4.350 0.002 0.000 0.267 4 E C -1.596 174.941 176.600 -0.105 0.000 0.884 4 E CA -0.831 55.522 56.400 -0.078 0.000 0.764 4 E CB 2.915 32.588 29.700 -0.044 0.000 1.169 4 E HN 0.236 nan 8.360 nan 0.000 0.413 5 V N 3.403 123.156 119.914 -0.268 0.000 2.588 5 V HA 0.267 4.388 4.120 0.002 0.000 0.304 5 V C -0.632 175.392 176.094 -0.117 0.000 1.042 5 V CA -0.792 61.450 62.300 -0.098 0.000 0.877 5 V CB 1.673 33.436 31.823 -0.100 0.000 0.996 5 V HN 0.665 nan 8.190 nan 0.000 0.425 6 H N 4.315 123.473 119.070 0.147 0.000 2.499 6 H HA 0.567 5.124 4.556 0.001 0.000 0.340 6 H C -0.805 174.549 175.328 0.043 0.000 1.148 6 H CA -0.657 55.455 56.048 0.106 0.000 1.215 6 H CB 2.047 31.845 29.762 0.058 0.000 1.529 6 H HN 0.462 nan 8.280 nan 0.000 0.510 7 M N 3.486 123.114 119.600 0.048 0.000 2.101 7 M HA 0.313 4.794 4.480 0.002 0.000 0.340 7 M C -0.895 175.271 176.300 -0.223 0.000 1.057 7 M CA -0.067 55.062 55.300 -0.284 0.000 0.984 7 M CB 0.989 33.373 32.600 -0.361 0.000 1.560 7 M HN 0.222 nan 8.290 nan 0.000 0.435 8 L N 2.198 123.238 121.223 -0.304 0.000 2.354 8 L HA 0.547 4.888 4.340 0.002 0.000 0.264 8 L C 0.826 177.602 176.870 -0.155 0.000 1.008 8 L CA -0.721 54.039 54.840 -0.134 0.000 0.819 8 L CB 1.898 43.926 42.059 -0.051 0.000 1.339 8 L HN 0.571 nan 8.230 nan 0.000 0.420 9 N N 0.563 119.283 118.700 0.034 0.000 2.244 9 N HA -0.063 4.678 4.740 0.002 0.000 0.183 9 N C -0.010 175.483 175.510 -0.028 0.000 1.016 9 N CA 0.980 54.050 53.050 0.033 0.000 0.866 9 N CB 0.001 38.524 38.487 0.061 0.000 0.980 9 N HN 0.336 nan 8.380 nan 0.000 0.430 10 K N -0.293 120.095 120.400 -0.021 0.000 2.535 10 K HA 0.615 4.936 4.320 0.002 0.000 0.251 10 K C -0.607 175.984 176.600 -0.015 0.000 0.942 10 K CA -0.584 55.692 56.287 -0.019 0.000 0.798 10 K CB 1.709 34.203 32.500 -0.010 0.000 1.267 10 K HN 0.036 nan 8.250 nan 0.000 0.434 11 G N 1.867 110.661 108.800 -0.010 0.000 2.870 11 G HA2 0.216 4.177 3.960 0.002 0.000 0.299 11 G HA3 0.216 4.177 3.960 0.002 0.000 0.299 11 G C -0.367 174.536 174.900 0.005 0.000 1.324 11 G CA -0.586 44.513 45.100 -0.001 0.000 0.808 11 G HN 0.564 nan 8.290 nan 0.000 0.535 12 K N -0.655 119.752 120.400 0.011 0.000 2.074 12 K HA -0.118 4.203 4.320 0.002 0.000 0.209 12 K C 1.048 177.657 176.600 0.014 0.000 1.048 12 K CA 1.999 58.294 56.287 0.012 0.000 0.926 12 K CB -0.027 32.483 32.500 0.016 0.000 0.713 12 K HN 0.342 nan 8.250 nan 0.000 0.444 13 D N -0.141 120.271 120.400 0.021 0.000 2.336 13 D HA 0.115 4.756 4.640 0.002 0.000 0.229 13 D C 0.774 177.085 176.300 0.017 0.000 1.061 13 D CA 0.939 54.953 54.000 0.023 0.000 0.875 13 D CB 0.678 41.500 40.800 0.037 0.000 0.904 13 D HN 0.511 nan 8.370 nan 0.000 0.525 14 G N 0.266 109.071 108.800 0.009 0.000 2.342 14 G HA2 0.144 4.105 3.960 0.002 0.000 0.220 14 G HA3 0.144 4.105 3.960 0.002 0.000 0.220 14 G C -0.784 174.112 174.900 -0.008 0.000 1.243 14 G CA -0.410 44.692 45.100 0.002 0.000 1.083 14 G HN 0.358 nan 8.290 nan 0.000 0.500 15 A N -0.607 122.205 122.820 -0.014 0.000 2.340 15 A HA 0.731 5.052 4.320 0.002 0.000 0.268 15 A C 0.992 178.548 177.584 -0.048 0.000 1.100 15 A CA 0.818 52.835 52.037 -0.034 0.000 0.803 15 A CB 0.079 19.058 19.000 -0.036 0.000 1.043 15 A HN 2.096 nan 8.150 nan 0.000 0.488 16 M N -0.057 119.488 119.600 -0.092 0.000 3.655 16 M HA -0.137 4.344 4.480 0.002 0.000 0.163 16 M C -0.281 175.960 176.300 -0.099 0.000 1.450 16 M CA 0.661 55.876 55.300 -0.142 0.000 0.973 16 M CB -3.055 29.456 32.600 -0.148 0.000 1.310 16 M HN 1.384 nan 8.290 nan 0.000 0.488 17 V N -1.114 118.708 119.914 -0.154 0.000 3.040 17 V HA 0.878 4.999 4.120 0.002 0.000 0.312 17 V C -0.375 175.633 176.094 -0.143 0.000 1.115 17 V CA -1.149 61.119 62.300 -0.052 0.000 0.998 17 V CB 2.813 34.641 31.823 0.008 0.000 1.042 17 V HN 0.310 nan 8.190 nan 0.000 0.433 18 F N 0.779 120.749 119.950 0.034 0.000 2.404 18 F HA 0.655 5.183 4.527 0.001 0.000 0.339 18 F C 0.647 176.496 175.800 0.082 0.000 1.105 18 F CA -0.062 57.986 58.000 0.081 0.000 1.087 18 F CB 1.597 40.676 39.000 0.132 0.000 1.143 18 F HN 0.596 nan 8.300 nan 0.000 0.491 19 E N 4.936 125.297 120.200 0.268 0.000 2.241 19 E HA 0.283 4.634 4.350 0.002 0.000 0.263 19 E C -2.533 174.192 176.600 0.208 0.000 0.882 19 E CA -2.125 54.391 56.400 0.193 0.000 0.769 19 E CB 2.192 31.972 29.700 0.132 0.000 1.185 19 E HN 0.213 nan 8.360 nan 0.000 0.415 20 P HA 0.086 nan 4.420 nan 0.000 0.274 20 P C -0.174 177.211 177.300 0.143 0.000 1.237 20 P CA -0.116 63.056 63.100 0.120 0.000 0.793 20 P CB 1.191 32.934 31.700 0.071 0.000 0.977 21 A N 1.096 123.987 122.820 0.118 0.000 2.218 21 A HA 0.185 4.506 4.320 0.002 0.000 0.209 21 A C 0.790 178.400 177.584 0.044 0.000 1.168 21 A CA 0.627 52.734 52.037 0.116 0.000 0.804 21 A CB -0.515 18.554 19.000 0.116 0.000 0.834 21 A HN 0.640 nan 8.150 nan 0.000 0.482 22 S N -0.775 114.938 115.700 0.021 0.000 2.575 22 S HA 0.711 5.182 4.470 0.002 0.000 0.278 22 S C -1.257 173.312 174.600 -0.050 0.000 1.139 22 S CA -0.647 57.541 58.200 -0.019 0.000 0.954 22 S CB 1.598 64.790 63.200 -0.013 0.000 1.054 22 S HN 0.629 nan 8.310 nan 0.000 0.483 23 L N 1.666 122.826 121.223 -0.106 0.000 2.482 23 L HA 0.675 5.016 4.340 0.002 0.000 0.263 23 L C -1.171 175.553 176.870 -0.243 0.000 0.957 23 L CA -0.414 54.314 54.840 -0.187 0.000 0.836 23 L CB 2.161 44.069 42.059 -0.251 0.000 1.324 23 L HN 0.958 nan 8.230 nan 0.000 0.406 24 K N 4.306 124.549 120.400 -0.261 0.000 2.274 24 K HA 0.792 5.113 4.320 0.002 0.000 0.262 24 K C -1.224 175.157 176.600 -0.365 0.000 0.961 24 K CA -0.622 55.518 56.287 -0.245 0.000 0.833 24 K CB 1.525 33.944 32.500 -0.135 0.000 1.102 24 K HN 0.596 nan 8.250 nan 0.000 0.436 25 V N 0.073 119.772 119.914 -0.357 0.000 3.126 25 V HA 0.882 5.003 4.120 0.002 0.000 0.314 25 V C -0.529 175.498 176.094 -0.111 0.000 1.138 25 V CA -1.071 61.025 62.300 -0.339 0.000 1.034 25 V CB 1.388 32.958 31.823 -0.422 0.000 1.075 25 V HN 0.853 nan 8.190 nan 0.000 0.442 26 A N 1.375 124.201 122.820 0.011 0.000 2.279 26 A HA 0.890 5.211 4.320 0.002 0.000 0.303 26 A C -2.645 174.971 177.584 0.052 0.000 1.108 26 A CA -1.978 50.081 52.037 0.036 0.000 0.830 26 A CB 0.130 19.172 19.000 0.069 0.000 1.106 26 A HN 0.813 nan 8.150 nan 0.000 0.493 27 P HA 0.275 nan 4.420 nan 0.000 0.263 27 P C 0.905 178.257 177.300 0.087 0.000 1.195 27 P CA 1.981 65.131 63.100 0.083 0.000 0.762 27 P CB 0.658 32.401 31.700 0.072 0.000 0.799 28 G N 1.984 110.847 108.800 0.106 0.000 2.194 28 G HA2 -0.185 3.776 3.960 0.002 0.000 0.236 28 G HA3 -0.185 3.776 3.960 0.002 0.000 0.236 28 G C 0.092 175.046 174.900 0.091 0.000 0.987 28 G CA -0.314 44.835 45.100 0.082 0.000 0.635 28 G HN 0.473 nan 8.290 nan 0.000 0.520 29 D N 1.099 121.579 120.400 0.134 0.000 2.358 29 D HA 0.555 5.196 4.640 0.002 0.000 0.244 29 D C 0.993 177.405 176.300 0.187 0.000 1.163 29 D CA 1.087 55.191 54.000 0.174 0.000 0.945 29 D CB 1.202 42.163 40.800 0.269 0.000 1.152 29 D HN 0.476 nan 8.370 nan 0.000 0.451 30 T N -2.425 112.228 114.554 0.165 0.000 2.856 30 T HA 0.652 5.003 4.350 0.002 0.000 0.283 30 T C -0.545 174.247 174.700 0.153 0.000 1.008 30 T CA -0.789 61.369 62.100 0.097 0.000 0.997 30 T CB 1.108 69.967 68.868 -0.014 0.000 0.992 30 T HN 0.023 nan 8.240 nan 0.000 0.454 31 V N 2.729 122.692 119.914 0.082 0.000 2.540 31 V HA 0.545 4.666 4.120 0.002 0.000 0.302 31 V C 0.104 176.081 176.094 -0.195 0.000 1.035 31 V CA -0.777 61.503 62.300 -0.034 0.000 0.873 31 V CB 2.137 33.914 31.823 -0.077 0.000 0.992 31 V HN 1.138 nan 8.190 nan 0.000 0.428 32 T N 5.284 119.709 114.554 -0.215 0.000 2.758 32 T HA 0.590 4.941 4.350 0.002 0.000 0.285 32 T C -0.574 173.984 174.700 -0.236 0.000 0.981 32 T CA -0.020 61.989 62.100 -0.153 0.000 0.965 32 T CB 0.327 69.139 68.868 -0.093 0.000 0.927 32 T HN 0.295 nan 8.240 nan 0.000 0.448 33 F N 3.200 123.191 119.950 0.068 0.000 2.411 33 F HA 0.521 5.048 4.527 0.001 0.000 0.355 33 F C 0.454 176.290 175.800 0.061 0.000 1.117 33 F CA -0.889 57.181 58.000 0.116 0.000 1.139 33 F CB 0.626 39.781 39.000 0.259 0.000 1.120 33 F HN 0.339 nan 8.300 nan 0.000 0.493 34 I N 5.962 126.588 120.570 0.094 0.000 2.410 34 I HA 0.278 4.449 4.170 0.002 0.000 0.286 34 I C -2.361 173.835 176.117 0.131 0.000 1.009 34 I CA -2.310 59.024 61.300 0.057 0.000 1.111 34 I CB 2.053 39.979 38.000 -0.123 0.000 1.262 34 I HN 0.283 nan 8.210 nan 0.000 0.443 35 P HA 0.126 nan 4.420 nan 0.000 0.271 35 P C 0.555 177.963 177.300 0.181 0.000 1.380 35 P CA -0.069 63.140 63.100 0.181 0.000 0.992 35 P CB 0.571 32.380 31.700 0.181 0.000 1.230 36 T N 0.292 114.968 114.554 0.203 0.000 2.821 36 T HA -0.039 4.312 4.350 0.002 0.000 0.267 36 T C 0.708 175.486 174.700 0.129 0.000 1.046 36 T CA 1.315 63.517 62.100 0.171 0.000 1.139 36 T CB -0.195 68.763 68.868 0.151 0.000 0.871 36 T HN 0.375 nan 8.240 nan 0.000 0.454 37 D N 1.028 121.529 120.400 0.168 0.000 2.217 37 D HA 0.340 4.981 4.640 0.002 0.000 0.248 37 D C -0.153 176.241 176.300 0.157 0.000 1.008 37 D CA -0.533 53.562 54.000 0.159 0.000 0.914 37 D CB 1.210 42.133 40.800 0.206 0.000 1.182 37 D HN -0.112 nan 8.370 nan 0.000 0.451 38 K N -0.285 120.140 120.400 0.041 0.000 2.202 38 K HA 0.470 4.791 4.320 0.002 0.000 0.264 38 K C 1.056 177.533 176.600 -0.204 0.000 1.010 38 K CA -0.362 55.907 56.287 -0.029 0.000 0.940 38 K CB 0.610 33.096 32.500 -0.022 0.000 0.983 38 K HN 0.708 nan 8.250 nan 0.000 0.475 39 G N 1.148 109.827 108.800 -0.201 0.000 2.179 39 G HA2 -0.164 3.797 3.960 0.002 0.000 0.220 39 G HA3 -0.164 3.797 3.960 0.002 0.000 0.220 39 G C -0.182 174.513 174.900 -0.341 0.000 0.990 39 G CA -0.278 44.656 45.100 -0.276 0.000 0.646 39 G HN 0.587 nan 8.290 nan 0.000 0.517 40 H N 0.529 119.630 119.070 0.052 0.000 2.651 40 H HA 0.729 5.286 4.556 0.003 0.000 0.353 40 H C 0.469 175.799 175.328 0.003 0.000 1.178 40 H CA 0.171 56.237 56.048 0.032 0.000 1.224 40 H CB 1.928 31.692 29.762 0.004 0.000 1.702 40 H HN 0.531 nan 8.280 nan 0.000 0.550 41 N N -0.465 118.316 118.700 0.135 0.000 3.316 41 N HA 0.369 5.110 4.740 0.002 0.000 0.300 41 N C -1.609 173.955 175.510 0.091 0.000 1.567 41 N CA -0.674 52.414 53.050 0.064 0.000 0.821 41 N CB 1.943 40.422 38.487 -0.014 0.000 1.748 41 N HN 0.364 nan 8.380 nan 0.000 0.603 42 V N -1.001 118.914 119.914 0.002 0.000 2.760 42 V HA 0.643 4.764 4.120 0.002 0.000 0.309 42 V C -1.377 174.661 176.094 -0.095 0.000 1.077 42 V CA -0.381 61.918 62.300 -0.002 0.000 0.910 42 V CB 1.569 33.256 31.823 -0.228 0.000 1.008 42 V HN 0.911 nan 8.190 nan 0.000 0.424 43 E N 2.949 123.065 120.200 -0.140 0.000 2.366 43 E HA 0.552 4.903 4.350 0.002 0.000 0.278 43 E C -0.776 175.570 176.600 -0.423 0.000 0.923 43 E CA -0.583 55.662 56.400 -0.259 0.000 0.761 43 E CB 2.286 31.860 29.700 -0.209 0.000 1.231 43 E HN 0.868 nan 8.360 nan 0.000 0.443 44 T N 1.115 115.278 114.554 -0.652 0.000 2.918 44 T HA 0.351 4.702 4.350 0.002 0.000 0.302 44 T C 0.678 175.173 174.700 -0.341 0.000 1.045 44 T CA -0.417 61.362 62.100 -0.535 0.000 1.114 44 T CB 0.273 68.791 68.868 -0.582 0.000 0.965 44 T HN 0.331 nan 8.240 nan 0.000 0.540 45 I N 2.283 122.692 120.570 -0.269 0.000 2.441 45 I HA 0.187 4.358 4.170 0.002 0.000 0.287 45 I C 1.047 177.064 176.117 -0.167 0.000 1.049 45 I CA -0.708 60.447 61.300 -0.243 0.000 1.381 45 I CB 0.763 38.655 38.000 -0.179 0.000 1.409 45 I HN 0.560 nan 8.210 nan 0.000 0.523 46 K N 4.441 124.755 120.400 -0.145 0.000 2.484 46 K HA 0.129 4.450 4.320 0.002 0.000 0.280 46 K C 1.054 177.614 176.600 -0.065 0.000 1.013 46 K CA 0.889 57.120 56.287 -0.093 0.000 1.029 46 K CB 0.294 32.755 32.500 -0.063 0.000 0.902 46 K HN 1.004 nan 8.250 nan 0.000 0.481 47 G N 2.719 111.479 108.800 -0.066 0.000 2.179 47 G HA2 -0.287 3.674 3.960 0.002 0.000 0.260 47 G HA3 -0.287 3.674 3.960 0.002 0.000 0.260 47 G C 0.376 175.234 174.900 -0.069 0.000 0.977 47 G CA 0.230 45.297 45.100 -0.055 0.000 0.641 47 G HN 0.607 nan 8.290 nan 0.000 0.533 48 M N 0.673 120.219 119.600 -0.090 0.000 2.876 48 M HA 0.445 4.926 4.480 0.002 0.000 0.367 48 M C 0.266 176.471 176.300 -0.158 0.000 1.242 48 M CA -0.039 55.201 55.300 -0.101 0.000 0.889 48 M CB 0.407 32.964 32.600 -0.071 0.000 1.353 48 M HN 0.439 nan 8.290 nan 0.000 0.511 49 I N -2.748 117.701 120.570 -0.201 0.000 2.828 49 I HA 0.785 4.956 4.170 0.002 0.000 0.302 49 I C -2.760 173.165 176.117 -0.320 0.000 1.101 49 I CA -2.344 58.742 61.300 -0.356 0.000 1.031 49 I CB 1.914 39.765 38.000 -0.249 0.000 1.231 49 I HN -0.124 nan 8.210 nan 0.000 0.427 50 P HA 0.197 nan 4.420 nan 0.000 0.274 50 P C -1.107 176.114 177.300 -0.132 0.000 1.256 50 P CA -0.162 62.790 63.100 -0.247 0.000 0.795 50 P CB 0.396 31.947 31.700 -0.248 0.000 1.038 51 D N -0.342 120.013 120.400 -0.076 0.000 2.443 51 D HA 0.290 4.931 4.640 0.002 0.000 0.239 51 D C 1.576 177.870 176.300 -0.010 0.000 1.136 51 D CA 1.417 55.395 54.000 -0.037 0.000 0.879 51 D CB -0.044 40.741 40.800 -0.024 0.000 1.195 51 D HN 0.706 nan 8.370 nan 0.000 0.443 52 G N 0.455 109.259 108.800 0.007 0.000 2.195 52 G HA2 -0.140 3.821 3.960 0.002 0.000 0.246 52 G HA3 -0.140 3.821 3.960 0.002 0.000 0.246 52 G C 0.394 175.332 174.900 0.064 0.000 0.984 52 G CA 0.308 45.429 45.100 0.034 0.000 0.633 52 G HN 0.853 nan 8.290 nan 0.000 0.525 53 A N -0.149 122.709 122.820 0.063 0.000 2.282 53 A HA 0.782 5.103 4.320 0.002 0.000 0.319 53 A C 0.058 177.711 177.584 0.115 0.000 1.121 53 A CA -0.309 51.812 52.037 0.140 0.000 0.836 53 A CB 0.857 19.966 19.000 0.181 0.000 1.146 53 A HN 0.338 nan 8.150 nan 0.000 0.494 54 E N 0.418 120.716 120.200 0.164 0.000 2.191 54 E HA 0.517 4.868 4.350 0.002 0.000 0.274 54 E C -0.111 176.582 176.600 0.155 0.000 0.948 54 E CA -0.670 55.806 56.400 0.125 0.000 0.802 54 E CB 1.995 31.763 29.700 0.114 0.000 1.137 54 E HN 0.812 nan 8.360 nan 0.000 0.397 55 A N 2.783 125.641 122.820 0.063 0.000 2.406 55 A HA 0.483 4.804 4.320 0.002 0.000 0.243 55 A C -0.467 177.161 177.584 0.073 0.000 1.082 55 A CA 0.026 52.046 52.037 -0.028 0.000 0.786 55 A CB -0.101 18.854 19.000 -0.077 0.000 1.029 55 A HN 0.550 nan 8.150 nan 0.000 0.495 56 F N -1.330 118.626 119.950 0.011 0.000 2.626 56 F HA 0.825 5.352 4.527 0.001 0.000 0.311 56 F C -0.615 175.115 175.800 -0.117 0.000 1.088 56 F CA -1.086 56.906 58.000 -0.012 0.000 0.949 56 F CB 2.027 41.070 39.000 0.071 0.000 1.322 56 F HN 0.566 nan 8.300 nan 0.000 0.461 57 K N 2.006 122.466 120.400 0.100 0.000 2.619 57 K HA 0.440 4.761 4.320 0.002 0.000 0.251 57 K C -1.281 175.156 176.600 -0.272 0.000 0.987 57 K CA -0.437 55.793 56.287 -0.095 0.000 0.844 57 K CB 1.903 34.349 32.500 -0.091 0.000 1.237 57 K HN 1.035 nan 8.250 nan 0.000 0.447 58 S N 2.830 118.248 115.700 -0.470 0.000 2.669 58 S HA 0.483 4.954 4.470 0.002 0.000 0.270 58 S C -0.140 174.328 174.600 -0.219 0.000 1.225 58 S CA -0.848 56.986 58.200 -0.611 0.000 0.991 58 S CB 1.114 63.853 63.200 -0.768 0.000 0.987 58 S HN 0.467 nan 8.310 nan 0.000 0.552 59 K N 0.630 120.961 120.400 -0.114 0.000 2.098 59 K HA 0.380 4.701 4.320 0.002 0.000 0.257 59 K C 0.224 176.810 176.600 -0.023 0.000 0.999 59 K CA -0.720 55.541 56.287 -0.045 0.000 0.924 59 K CB 0.350 32.847 32.500 -0.005 0.000 1.028 59 K HN 0.584 nan 8.250 nan 0.000 0.466 60 I N 3.027 123.585 120.570 -0.020 0.000 2.775 60 I HA -0.182 3.989 4.170 0.002 0.000 0.290 60 I C 0.835 176.959 176.117 0.012 0.000 1.203 60 I CA 0.728 62.022 61.300 -0.010 0.000 1.433 60 I CB -0.473 37.509 38.000 -0.030 0.000 1.354 60 I HN 0.646 nan 8.210 nan 0.000 0.579 61 N N 2.284 121.005 118.700 0.034 0.000 2.936 61 N HA -0.209 4.532 4.740 0.002 0.000 0.236 61 N C 0.236 175.787 175.510 0.069 0.000 0.930 61 N CA 1.267 54.347 53.050 0.050 0.000 0.966 61 N CB -0.964 37.540 38.487 0.028 0.000 1.090 61 N HN 0.874 nan 8.380 nan 0.000 0.592 62 E N 0.306 120.555 120.200 0.080 0.000 2.248 62 E HA 0.361 4.712 4.350 0.002 0.000 0.272 62 E C -0.600 176.089 176.600 0.150 0.000 1.008 62 E CA -0.683 55.780 56.400 0.105 0.000 0.856 62 E CB 0.972 30.739 29.700 0.112 0.000 1.120 62 E HN 0.128 nan 8.360 nan 0.000 0.397 63 N N 1.706 120.486 118.700 0.134 0.000 2.442 63 N HA 0.049 4.790 4.740 0.002 0.000 0.265 63 N C -1.597 174.026 175.510 0.189 0.000 1.138 63 N CA -0.149 52.986 53.050 0.142 0.000 0.956 63 N CB 0.426 38.962 38.487 0.081 0.000 1.067 63 N HN 0.420 nan 8.380 nan 0.000 0.474 64 Y N 2.977 123.333 120.300 0.092 0.000 2.345 64 Y HA 0.215 4.766 4.550 0.001 0.000 0.331 64 Y C -0.424 175.515 175.900 0.065 0.000 0.959 64 Y CA -0.892 57.246 58.100 0.064 0.000 1.204 64 Y CB 0.628 39.130 38.460 0.071 0.000 1.135 64 Y HN 0.308 nan 8.280 nan 0.000 0.477 65 K N 5.627 125.789 120.400 -0.396 0.000 2.183 65 K HA 0.625 4.946 4.320 0.002 0.000 0.274 65 K C -1.783 174.469 176.600 -0.580 0.000 1.009 65 K CA -0.665 55.418 56.287 -0.340 0.000 0.888 65 K CB 1.253 33.615 32.500 -0.231 0.000 1.078 65 K HN 0.523 nan 8.250 nan 0.000 0.459 66 V N 3.871 123.512 119.914 -0.456 0.000 2.588 66 V HA 0.395 4.516 4.120 0.002 0.000 0.304 66 V C -1.107 174.682 176.094 -0.509 0.000 1.042 66 V CA -0.315 61.602 62.300 -0.639 0.000 0.877 66 V CB 2.073 33.328 31.823 -0.947 0.000 0.996 66 V HN 0.878 nan 8.190 nan 0.000 0.425 67 T N 7.963 122.266 114.554 -0.418 0.000 2.744 67 T HA 0.500 4.851 4.350 0.002 0.000 0.291 67 T C -0.555 173.972 174.700 -0.289 0.000 0.957 67 T CA 0.211 62.172 62.100 -0.232 0.000 1.002 67 T CB 0.273 69.064 68.868 -0.129 0.000 0.919 67 T HN 0.454 nan 8.240 nan 0.000 0.468 68 F N 2.995 122.892 119.950 -0.088 0.000 2.445 68 F HA 0.261 4.791 4.527 0.005 0.000 0.359 68 F C 1.906 177.700 175.800 -0.010 0.000 1.101 68 F CA -0.356 57.580 58.000 -0.107 0.000 1.177 68 F CB 1.126 40.005 39.000 -0.202 0.000 1.110 68 F HN 0.685 nan 8.300 nan 0.000 0.522 69 T N 0.427 115.097 114.554 0.193 0.000 3.082 69 T HA 0.370 4.721 4.350 0.002 0.000 0.235 69 T C 0.942 175.766 174.700 0.206 0.000 0.991 69 T CA 0.320 62.517 62.100 0.161 0.000 1.220 69 T CB -0.446 68.486 68.868 0.107 0.000 0.909 69 T HN 0.501 nan 8.240 nan 0.000 0.424 70 A N 4.587 127.568 122.820 0.268 0.000 2.450 70 A HA 0.563 4.884 4.320 0.002 0.000 0.255 70 A C -2.234 175.515 177.584 0.275 0.000 1.096 70 A CA -1.391 50.782 52.037 0.227 0.000 0.778 70 A CB -0.345 18.766 19.000 0.185 0.000 1.031 70 A HN 0.483 nan 8.150 nan 0.000 0.494 71 P HA 0.523 nan 4.420 nan 0.000 0.274 71 P C 0.410 177.774 177.300 0.106 0.000 1.231 71 P CA 0.734 63.920 63.100 0.144 0.000 0.790 71 P CB 1.240 32.987 31.700 0.079 0.000 0.951 72 G N -0.223 108.635 108.800 0.096 0.000 2.346 72 G HA2 0.127 4.088 3.960 0.002 0.000 0.294 72 G HA3 0.127 4.088 3.960 0.002 0.000 0.294 72 G C -1.690 173.226 174.900 0.027 0.000 1.294 72 G CA -0.729 44.373 45.100 0.004 0.000 0.962 72 G HN 0.413 nan 8.290 nan 0.000 0.508 73 V N 0.529 120.406 119.914 -0.061 0.000 2.481 73 V HA 0.622 4.743 4.120 0.002 0.000 0.286 73 V C -0.700 175.336 176.094 -0.097 0.000 1.042 73 V CA -0.326 61.964 62.300 -0.016 0.000 0.928 73 V CB 1.085 32.886 31.823 -0.037 0.000 0.986 73 V HN 0.588 nan 8.190 nan 0.000 0.462 74 Y N 1.958 122.219 120.300 -0.065 0.000 2.341 74 Y HA 0.649 5.199 4.550 0.000 0.000 0.338 74 Y C 0.773 176.639 175.900 -0.057 0.000 0.965 74 Y CA -0.626 57.458 58.100 -0.026 0.000 1.108 74 Y CB 2.028 40.532 38.460 0.073 0.000 1.180 74 Y HN 0.718 nan 8.280 nan 0.000 0.458 75 G N 2.263 111.085 108.800 0.035 0.000 2.348 75 G HA2 0.537 4.498 3.960 0.002 0.000 0.312 75 G HA3 0.537 4.498 3.960 0.002 0.000 0.312 75 G C -0.853 174.000 174.900 -0.078 0.000 1.126 75 G CA -0.581 44.505 45.100 -0.022 0.000 0.865 75 G HN 0.599 nan 8.290 nan 0.000 0.474 76 V N -0.085 119.743 119.914 -0.144 0.000 2.864 76 V HA 0.958 5.079 4.120 0.002 0.000 0.314 76 V C -0.460 175.476 176.094 -0.263 0.000 1.073 76 V CA -1.251 60.894 62.300 -0.259 0.000 0.956 76 V CB 1.726 33.346 31.823 -0.339 0.000 1.023 76 V HN 1.037 nan 8.190 nan 0.000 0.435 77 K N 1.626 121.915 120.400 -0.185 0.000 2.466 77 K HA 0.768 5.089 4.320 0.002 0.000 0.260 77 K C -1.173 175.569 176.600 0.237 0.000 1.011 77 K CA -0.637 55.677 56.287 0.044 0.000 0.871 77 K CB 1.857 34.244 32.500 -0.188 0.000 1.404 77 K HN 0.845 nan 8.250 nan 0.000 0.450 78 C N 1.976 121.508 119.300 0.387 0.000 2.307 78 C HA 0.299 4.760 4.460 0.002 0.000 0.340 78 C C 1.477 176.537 174.990 0.117 0.000 1.275 78 C CA -0.079 59.086 59.018 0.244 0.000 1.811 78 C CB -0.089 27.784 27.740 0.221 0.000 2.372 78 C HN 0.911 nan 8.230 nan 0.000 0.531 79 T N 6.063 120.626 114.554 0.015 0.000 2.652 79 T HA -0.082 4.269 4.350 0.002 0.000 0.267 79 T C -0.667 174.018 174.700 -0.025 0.000 1.039 79 T CA 2.367 64.449 62.100 -0.029 0.000 1.153 79 T CB -0.994 67.836 68.868 -0.062 0.000 0.863 79 T HN 0.785 nan 8.240 nan 0.000 0.428 80 P HA -0.036 nan 4.420 nan 0.000 0.221 80 P C 0.449 177.606 177.300 -0.238 0.000 1.150 80 P CA 1.322 64.262 63.100 -0.268 0.000 0.800 80 P CB -0.171 31.220 31.700 -0.515 0.000 0.787 81 H N -3.260 115.896 119.070 0.143 0.000 2.528 81 H HA 0.123 4.680 4.556 0.002 0.000 0.282 81 H C 1.351 176.796 175.328 0.195 0.000 1.097 81 H CA -0.455 55.680 56.048 0.145 0.000 1.121 81 H CB -0.123 29.729 29.762 0.149 0.000 1.590 81 H HN -0.042 nan 8.280 nan 0.000 0.553 82 Y N 1.412 121.790 120.300 0.130 0.000 2.165 82 Y HA -0.150 4.401 4.550 0.001 0.000 0.286 82 Y C 2.297 178.247 175.900 0.085 0.000 1.155 82 Y CA 1.779 59.940 58.100 0.102 0.000 1.164 82 Y CB -0.536 37.958 38.460 0.057 0.000 0.978 82 Y HN 0.221 nan 8.280 nan 0.000 0.513 83 G N -0.472 108.338 108.800 0.017 0.000 2.484 83 G HA2 -0.180 3.781 3.960 0.002 0.000 0.218 83 G HA3 -0.180 3.781 3.960 0.002 0.000 0.218 83 G C 1.426 176.306 174.900 -0.033 0.000 1.130 83 G CA 0.691 45.726 45.100 -0.109 0.000 0.784 83 G HN 0.460 nan 8.290 nan 0.000 0.543 84 M N 0.222 119.857 119.600 0.058 0.000 2.561 84 M HA 0.253 4.734 4.480 0.002 0.000 0.238 84 M C 1.653 177.985 176.300 0.053 0.000 1.131 84 M CA 0.688 56.021 55.300 0.056 0.000 1.046 84 M CB 0.603 33.254 32.600 0.086 0.000 1.532 84 M HN 0.300 nan 8.290 nan 0.000 0.497 85 G N 1.458 110.296 108.800 0.064 0.000 2.134 85 G HA2 -0.251 3.710 3.960 0.002 0.000 0.209 85 G HA3 -0.251 3.710 3.960 0.002 0.000 0.209 85 G C 0.093 175.092 174.900 0.164 0.000 0.993 85 G CA -0.303 44.846 45.100 0.082 0.000 0.669 85 G HN 0.474 nan 8.290 nan 0.000 0.519 86 M N 1.648 121.386 119.600 0.230 0.000 2.557 86 M HA 0.515 4.996 4.480 0.002 0.000 0.328 86 M C 0.417 177.010 176.300 0.487 0.000 1.423 86 M CA -0.249 55.224 55.300 0.290 0.000 1.418 86 M CB 0.086 32.819 32.600 0.221 0.000 1.381 86 M HN 0.633 nan 8.290 nan 0.000 0.467 87 V N 1.284 121.472 119.914 0.456 0.000 3.181 87 V HA 1.110 5.231 4.120 0.002 0.000 0.308 87 V C -0.426 175.731 176.094 0.104 0.000 1.214 87 V CA -0.488 61.974 62.300 0.270 0.000 1.053 87 V CB 1.516 33.456 31.823 0.195 0.000 1.069 87 V HN 0.699 nan 8.190 nan 0.000 0.441 88 G N -0.429 108.252 108.800 -0.198 0.000 2.649 88 G HA2 0.689 4.650 3.960 0.002 0.000 0.290 88 G HA3 0.689 4.650 3.960 0.002 0.000 0.290 88 G C -2.019 172.804 174.900 -0.128 0.000 1.426 88 G CA -0.546 44.448 45.100 -0.178 0.000 0.794 88 G HN 1.265 nan 8.290 nan 0.000 0.483 89 V N -0.291 119.583 119.914 -0.066 0.000 2.760 89 V HA 0.638 4.759 4.120 0.002 0.000 0.309 89 V C -0.669 175.393 176.094 -0.055 0.000 1.077 89 V CA -0.658 61.619 62.300 -0.040 0.000 0.910 89 V CB 1.934 33.742 31.823 -0.025 0.000 1.008 89 V HN 0.660 nan 8.190 nan 0.000 0.424 90 V N 4.329 124.207 119.914 -0.060 0.000 2.444 90 V HA 0.458 4.579 4.120 0.002 0.000 0.294 90 V C -0.237 175.759 176.094 -0.164 0.000 1.022 90 V CA -0.532 61.650 62.300 -0.198 0.000 0.850 90 V CB 1.635 33.210 31.823 -0.412 0.000 0.992 90 V HN 0.941 nan 8.190 nan 0.000 0.426 91 Q N 3.851 123.548 119.800 -0.171 0.000 2.303 91 Q HA 0.589 4.930 4.340 0.002 0.000 0.257 91 Q C -1.476 174.432 176.000 -0.152 0.000 0.941 91 Q CA -0.426 55.316 55.803 -0.101 0.000 0.931 91 Q CB 1.847 30.537 28.738 -0.079 0.000 1.215 91 Q HN 0.593 nan 8.270 nan 0.000 0.437 92 V N 4.851 124.724 119.914 -0.068 0.000 2.311 92 V HA 0.669 4.790 4.120 0.002 0.000 0.275 92 V C 0.488 176.584 176.094 0.003 0.000 1.022 92 V CA 0.447 62.708 62.300 -0.066 0.000 0.830 92 V CB 0.291 32.127 31.823 0.021 0.000 1.012 92 V HN 1.060 nan 8.190 nan 0.000 0.452 93 G N 4.856 113.645 108.800 -0.017 0.000 2.757 93 G HA2 -0.119 3.842 3.960 0.002 0.000 0.638 93 G HA3 -0.119 3.842 3.960 0.002 0.000 0.638 93 G C -0.907 173.990 174.900 -0.005 0.000 1.344 93 G CA -0.689 44.413 45.100 0.003 0.000 0.855 93 G HN 0.594 nan 8.290 nan 0.000 0.537 94 D N 0.346 120.747 120.400 0.001 0.000 2.312 94 D HA 0.621 5.262 4.640 0.002 0.000 0.248 94 D C 1.061 177.361 176.300 -0.000 0.000 1.086 94 D CA 1.237 55.236 54.000 -0.002 0.000 0.948 94 D CB 1.088 41.889 40.800 0.002 0.000 1.162 94 D HN 1.914 nan 8.370 nan 0.000 0.446 95 A N 1.116 123.933 122.820 -0.004 0.000 2.466 95 A HA -0.122 4.199 4.320 0.002 0.000 0.295 95 A C -1.942 175.639 177.584 -0.005 0.000 1.465 95 A CA -0.420 51.614 52.037 -0.004 0.000 0.744 95 A CB -1.818 17.181 19.000 -0.001 0.000 1.098 95 A HN 0.359 nan 8.150 nan 0.000 0.402 96 P HA 0.345 nan 4.420 nan 0.000 0.262 96 P C 0.970 178.259 177.300 -0.017 0.000 1.199 96 P CA 0.766 63.859 63.100 -0.012 0.000 0.763 96 P CB 0.904 32.594 31.700 -0.018 0.000 0.790 97 A N 4.194 127.003 122.820 -0.018 0.000 2.066 97 A HA -0.152 4.169 4.320 0.002 0.000 0.218 97 A C 1.488 179.054 177.584 -0.030 0.000 1.157 97 A CA 1.291 53.316 52.037 -0.020 0.000 0.670 97 A CB -1.015 17.975 19.000 -0.016 0.000 0.804 97 A HN 0.757 nan 8.150 nan 0.000 0.453 98 N N -0.741 117.933 118.700 -0.044 0.000 2.235 98 N HA 0.189 4.930 4.740 0.002 0.000 0.209 98 N C 1.309 176.789 175.510 -0.049 0.000 1.122 98 N CA -0.207 52.811 53.050 -0.054 0.000 0.845 98 N CB 0.069 38.506 38.487 -0.083 0.000 1.004 98 N HN 0.314 nan 8.380 nan 0.000 0.499 99 L N 0.998 122.198 121.223 -0.038 0.000 2.012 99 L HA -0.177 4.164 4.340 0.002 0.000 0.210 99 L C 1.807 178.661 176.870 -0.027 0.000 1.073 99 L CA 1.844 56.665 54.840 -0.031 0.000 0.748 99 L CB -0.240 41.805 42.059 -0.024 0.000 0.891 99 L HN 0.353 nan 8.230 nan 0.000 0.431 100 E N -0.044 120.142 120.200 -0.023 0.000 2.150 100 E HA -0.154 4.197 4.350 0.002 0.000 0.193 100 E C 2.098 178.685 176.600 -0.021 0.000 0.985 100 E CA 1.147 57.535 56.400 -0.019 0.000 0.814 100 E CB -0.185 29.506 29.700 -0.016 0.000 0.752 100 E HN 0.571 nan 8.360 nan 0.000 0.466 101 A N 1.657 124.460 122.820 -0.028 0.000 1.930 101 A HA -0.121 4.200 4.320 0.002 0.000 0.217 101 A C 2.547 180.112 177.584 -0.031 0.000 1.175 101 A CA 1.662 53.681 52.037 -0.030 0.000 0.627 101 A CB -0.727 18.250 19.000 -0.038 0.000 0.815 101 A HN 0.216 nan 8.150 nan 0.000 0.443 102 V N -2.057 117.835 119.914 -0.037 0.000 2.667 102 V HA -0.124 3.997 4.120 0.002 0.000 0.252 102 V C 1.871 177.953 176.094 -0.020 0.000 1.065 102 V CA 2.224 64.503 62.300 -0.035 0.000 1.083 102 V CB -0.770 31.026 31.823 -0.044 0.000 0.692 102 V HN 0.475 nan 8.190 nan 0.000 0.468 103 K N 1.190 121.580 120.400 -0.017 0.000 2.211 103 K HA 0.044 4.365 4.320 0.002 0.000 0.203 103 K C 2.078 178.674 176.600 -0.007 0.000 1.050 103 K CA 1.328 57.609 56.287 -0.010 0.000 0.945 103 K CB -0.505 31.989 32.500 -0.010 0.000 0.732 103 K HN 0.641 nan 8.250 nan 0.000 0.451 104 G N 0.668 109.462 108.800 -0.010 0.000 2.777 104 G HA2 0.097 4.058 3.960 0.002 0.000 0.211 104 G HA3 0.097 4.058 3.960 0.002 0.000 0.211 104 G C 0.330 175.228 174.900 -0.004 0.000 1.149 104 G CA 0.099 45.195 45.100 -0.007 0.000 0.785 104 G HN 0.287 nan 8.290 nan 0.000 0.536 105 A N 0.689 123.507 122.820 -0.004 0.000 2.483 105 A HA 0.486 4.807 4.320 0.002 0.000 0.238 105 A C 0.286 177.879 177.584 0.015 0.000 1.070 105 A CA 0.008 52.047 52.037 0.002 0.000 0.770 105 A CB 0.458 19.458 19.000 -0.000 0.000 1.008 105 A HN 0.093 nan 8.150 nan 0.000 0.497 106 K N 2.579 122.992 120.400 0.021 0.000 2.205 106 K HA 0.379 4.700 4.320 0.002 0.000 0.279 106 K C -0.530 176.103 176.600 0.055 0.000 1.027 106 K CA -0.161 56.142 56.287 0.026 0.000 0.932 106 K CB 0.817 33.328 32.500 0.019 0.000 1.032 106 K HN 0.775 nan 8.250 nan 0.000 0.466 107 N N 1.971 120.692 118.700 0.035 0.000 2.525 107 N HA 0.405 5.146 4.740 0.002 0.000 0.270 107 N C -2.707 172.753 175.510 -0.084 0.000 1.321 107 N CA -1.303 51.762 53.050 0.025 0.000 0.797 107 N CB 2.054 40.575 38.487 0.056 0.000 1.529 107 N HN 0.250 nan 8.380 nan 0.000 0.491 108 P HA 0.111 nan 4.420 nan 0.000 0.269 108 P C 0.664 177.879 177.300 -0.142 0.000 1.215 108 P CA -0.106 62.870 63.100 -0.208 0.000 0.780 108 P CB 1.299 32.797 31.700 -0.338 0.000 0.898 109 K N 2.495 122.842 120.400 -0.089 0.000 2.034 109 K HA -0.233 4.088 4.320 0.002 0.000 0.214 109 K C 1.705 178.275 176.600 -0.049 0.000 1.051 109 K CA 2.107 58.361 56.287 -0.055 0.000 0.931 109 K CB -0.270 32.206 32.500 -0.040 0.000 0.715 109 K HN 0.314 nan 8.250 nan 0.000 0.446 110 K N -0.582 119.784 120.400 -0.056 0.000 2.148 110 K HA -0.057 4.264 4.320 0.002 0.000 0.204 110 K C 2.107 178.694 176.600 -0.021 0.000 1.050 110 K CA 1.121 57.390 56.287 -0.031 0.000 0.942 110 K CB -0.137 32.348 32.500 -0.024 0.000 0.724 110 K HN 0.269 nan 8.250 nan 0.000 0.446 111 A N 1.027 123.810 122.820 -0.062 0.000 1.930 111 A HA -0.213 4.108 4.320 0.002 0.000 0.217 111 A C 2.152 179.746 177.584 0.017 0.000 1.175 111 A CA 1.391 53.422 52.037 -0.011 0.000 0.627 111 A CB -0.389 18.557 19.000 -0.089 0.000 0.815 111 A HN 0.196 nan 8.150 nan 0.000 0.443 112 Q N 0.213 120.006 119.800 -0.011 0.000 2.119 112 Q HA -0.160 4.181 4.340 0.002 0.000 0.201 112 Q C 1.785 177.791 176.000 0.010 0.000 0.972 112 Q CA 2.105 57.911 55.803 0.006 0.000 0.847 112 Q CB -0.341 28.393 28.738 -0.007 0.000 0.903 112 Q HN 0.762 nan 8.270 nan 0.000 0.433 113 E N -0.462 119.740 120.200 0.005 0.000 2.085 113 E HA -0.209 4.142 4.350 0.002 0.000 0.194 113 E C 2.121 178.732 176.600 0.019 0.000 0.994 113 E CA 1.227 57.633 56.400 0.009 0.000 0.801 113 E CB -0.085 29.618 29.700 0.006 0.000 0.743 113 E HN 0.289 nan 8.360 nan 0.000 0.453 114 R N 0.183 120.701 120.500 0.030 0.000 2.119 114 R HA 0.001 4.342 4.340 0.002 0.000 0.222 114 R C 2.439 178.764 176.300 0.043 0.000 1.088 114 R CA 0.563 56.689 56.100 0.043 0.000 0.984 114 R CB -0.119 30.220 30.300 0.066 0.000 0.884 114 R HN 0.168 nan 8.270 nan 0.000 0.447 115 L N 0.656 121.904 121.223 0.042 0.000 2.093 115 L HA -0.180 4.161 4.340 0.002 0.000 0.208 115 L C 1.613 178.495 176.870 0.020 0.000 1.085 115 L CA 1.086 55.947 54.840 0.034 0.000 0.755 115 L CB -0.335 41.748 42.059 0.040 0.000 0.904 115 L HN 0.109 nan 8.230 nan 0.000 0.435 116 D N 0.141 120.551 120.400 0.017 0.000 2.144 116 D HA -0.136 4.505 4.640 0.002 0.000 0.200 116 D C 2.218 178.524 176.300 0.010 0.000 0.978 116 D CA 1.430 55.436 54.000 0.010 0.000 0.833 116 D CB 0.019 40.824 40.800 0.008 0.000 0.961 116 D HN 0.306 nan 8.370 nan 0.000 0.470 117 A N 0.944 123.772 122.820 0.014 0.000 1.898 117 A HA 0.018 4.339 4.320 0.002 0.000 0.216 117 A C 2.297 179.889 177.584 0.013 0.000 1.181 117 A CA 1.982 54.028 52.037 0.014 0.000 0.620 117 A CB -0.629 18.382 19.000 0.019 0.000 0.819 117 A HN 0.223 nan 8.150 nan 0.000 0.442 118 A N -0.258 122.572 122.820 0.017 0.000 1.898 118 A HA 0.002 4.323 4.320 0.002 0.000 0.216 118 A C 2.149 179.734 177.584 0.000 0.000 1.181 118 A CA 1.411 53.455 52.037 0.012 0.000 0.620 118 A CB -0.585 18.425 19.000 0.015 0.000 0.819 118 A HN 0.458 nan 8.150 nan 0.000 0.442 119 L N -0.761 120.462 121.223 -0.000 0.000 2.083 119 L HA -0.187 4.154 4.340 0.002 0.000 0.209 119 L C 3.053 179.920 176.870 -0.006 0.000 1.083 119 L CA 1.048 55.884 54.840 -0.006 0.000 0.752 119 L CB -0.484 41.572 42.059 -0.005 0.000 0.899 119 L HN 0.429 nan 8.230 nan 0.000 0.433 120 A N -0.068 122.751 122.820 -0.002 0.000 1.969 120 A HA -0.108 4.213 4.320 0.002 0.000 0.218 120 A C 2.467 180.050 177.584 -0.002 0.000 1.169 120 A CA 1.492 53.528 52.037 -0.002 0.000 0.635 120 A CB -0.594 18.406 19.000 0.001 0.000 0.810 120 A HN 0.390 nan 8.150 nan 0.000 0.445 121 A N -0.576 122.243 122.820 -0.002 0.000 2.121 121 A HA 0.125 4.446 4.320 0.002 0.000 0.218 121 A C 1.855 179.434 177.584 -0.009 0.000 1.154 121 A CA 1.042 53.077 52.037 -0.002 0.000 0.679 121 A CB -0.449 18.552 19.000 0.001 0.000 0.795 121 A HN 0.466 nan 8.150 nan 0.000 0.458 122 L N -1.279 119.936 121.223 -0.014 0.000 2.591 122 L HA 0.193 4.534 4.340 0.002 0.000 0.228 122 L C 1.511 178.371 176.870 -0.016 0.000 1.133 122 L CA 0.542 55.369 54.840 -0.021 0.000 0.880 122 L CB -0.112 41.930 42.059 -0.029 0.000 1.033 122 L HN 0.543 nan 8.230 nan 0.000 0.450 123 G N 0.450 109.243 108.800 -0.011 0.000 2.171 123 G HA2 -0.262 3.699 3.960 0.002 0.000 0.238 123 G HA3 -0.262 3.699 3.960 0.002 0.000 0.238 123 G C -0.179 174.716 174.900 -0.009 0.000 1.039 123 G CA 0.118 45.213 45.100 -0.008 0.000 0.759 123 G HN 0.508 nan 8.290 nan 0.000 0.501 124 N N 0.000 118.694 118.700 -0.010 0.000 1.763 124 N HA 0.000 4.741 4.740 0.002 0.000 0.220 124 N CA 0.000 53.044 53.050 -0.010 0.000 0.885 124 N CB 0.000 38.479 38.487 -0.014 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667