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 4hhb_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.142 176.094 0.080 0.000 1.182 1 V CA 0.000 62.317 62.300 0.029 0.000 1.235 1 V CB 0.000 31.814 31.823 -0.015 0.000 1.184 2 H N 1.045 120.086 119.070 -0.048 0.000 2.587 2 H HA 0.767 5.325 4.556 0.003 0.000 0.325 2 H C -1.859 173.439 175.328 -0.051 0.000 1.012 2 H CA -0.605 55.414 56.048 -0.048 0.000 1.213 2 H CB 1.445 31.186 29.762 -0.035 0.000 1.431 2 H HN 0.650 nan 8.280 nan 0.000 0.492 3 L N 4.380 124.981 121.223 -1.037 0.000 2.362 3 L HA 0.202 4.545 4.340 0.006 0.000 0.271 3 L C 1.178 177.604 176.870 -0.740 0.000 1.002 3 L CA -0.879 53.379 54.840 -0.970 0.000 0.818 3 L CB 2.239 44.025 42.059 -0.454 0.000 1.298 3 L HN 0.721 nan 8.230 nan 0.000 0.420 4 T N -0.496 113.675 114.554 -0.638 0.000 2.589 4 T HA 0.069 4.422 4.350 0.006 0.000 0.342 4 T C -1.865 172.710 174.700 -0.209 0.000 1.044 4 T CA -0.602 61.327 62.100 -0.286 0.000 1.020 4 T CB 0.290 69.059 68.868 -0.165 0.000 1.070 4 T HN 0.361 nan 8.240 nan 0.000 0.524 5 P HA 0.012 nan 4.420 nan 0.000 0.217 5 P C 1.625 178.869 177.300 -0.093 0.000 1.154 5 P CA 0.896 63.943 63.100 -0.089 0.000 0.841 5 P CB -0.022 31.645 31.700 -0.055 0.000 0.788 6 E N 0.308 120.458 120.200 -0.083 0.000 2.158 6 E HA -0.125 4.228 4.350 0.006 0.000 0.191 6 E C 1.741 178.284 176.600 -0.095 0.000 0.982 6 E CA 0.953 57.312 56.400 -0.068 0.000 0.823 6 E CB -0.868 28.800 29.700 -0.052 0.000 0.766 6 E HN 0.385 nan 8.360 nan 0.000 0.468 7 E N 1.575 121.697 120.200 -0.129 0.000 1.998 7 E HA -0.171 4.183 4.350 0.006 0.000 0.196 7 E C 2.128 178.622 176.600 -0.177 0.000 1.003 7 E CA 1.330 57.628 56.400 -0.170 0.000 0.829 7 E CB -0.156 29.424 29.700 -0.200 0.000 0.777 7 E HN 0.173 nan 8.360 nan 0.000 0.460 8 K N 1.058 121.343 120.400 -0.192 0.000 2.034 8 K HA -0.230 4.094 4.320 0.006 0.000 0.214 8 K C 2.368 178.885 176.600 -0.139 0.000 1.051 8 K CA 2.107 58.282 56.287 -0.187 0.000 0.931 8 K CB -0.309 32.086 32.500 -0.175 0.000 0.715 8 K HN 0.104 nan 8.250 nan 0.000 0.446 9 S N -0.044 115.596 115.700 -0.099 0.000 2.400 9 S HA -0.137 4.337 4.470 0.006 0.000 0.232 9 S C 2.065 176.641 174.600 -0.041 0.000 1.025 9 S CA 1.217 59.374 58.200 -0.071 0.000 0.993 9 S CB -0.353 62.817 63.200 -0.049 0.000 0.808 9 S HN 0.468 nan 8.310 nan 0.000 0.478 10 A N 0.724 123.510 122.820 -0.056 0.000 2.016 10 A HA 0.267 4.591 4.320 0.006 0.000 0.217 10 A C 2.322 179.923 177.584 0.029 0.000 1.162 10 A CA 0.973 52.997 52.037 -0.022 0.000 0.662 10 A CB -0.781 18.198 19.000 -0.034 0.000 0.812 10 A HN 0.442 nan 8.150 nan 0.000 0.450 11 V N -0.169 119.692 119.914 -0.089 0.000 2.233 11 V HA -0.271 3.853 4.120 0.006 0.000 0.247 11 V C 2.790 178.921 176.094 0.063 0.000 1.050 11 V CA 2.698 64.885 62.300 -0.188 0.000 1.010 11 V CB -1.174 30.372 31.823 -0.461 0.000 0.637 11 V HN 0.584 nan 8.190 nan 0.000 0.444 12 T N 0.127 114.676 114.554 -0.007 0.000 2.684 12 T HA -0.190 4.164 4.350 0.006 0.000 0.267 12 T C 2.014 176.788 174.700 0.124 0.000 1.036 12 T CA 1.717 63.846 62.100 0.047 0.000 1.148 12 T CB -0.493 68.365 68.868 -0.018 0.000 0.863 12 T HN 0.583 nan 8.240 nan 0.000 0.436 13 A N 1.148 124.016 122.820 0.080 0.000 1.883 13 A HA -0.045 4.279 4.320 0.006 0.000 0.217 13 A C 2.239 179.867 177.584 0.072 0.000 1.186 13 A CA 1.324 53.404 52.037 0.072 0.000 0.624 13 A CB -0.909 18.110 19.000 0.030 0.000 0.822 13 A HN 0.384 nan 8.150 nan 0.000 0.444 14 L N -0.992 120.280 121.223 0.083 0.000 2.012 14 L HA -0.180 4.164 4.340 0.006 0.000 0.210 14 L C 2.321 179.228 176.870 0.063 0.000 1.073 14 L CA 1.967 56.781 54.840 -0.043 0.000 0.748 14 L CB -0.710 41.333 42.059 -0.025 0.000 0.891 14 L HN 0.707 nan 8.230 nan 0.000 0.431 15 W N 0.250 121.607 121.300 0.094 0.000 2.364 15 W HA -0.181 4.483 4.660 0.006 0.000 0.281 15 W C 1.901 178.480 176.519 0.100 0.000 1.219 15 W CA 1.303 58.733 57.345 0.141 0.000 1.220 15 W CB -0.380 29.189 29.460 0.181 0.000 1.127 15 W HN 0.389 nan 8.180 nan 0.000 0.556 16 G N 0.564 109.489 108.800 0.209 0.000 2.498 16 G HA2 -0.266 3.698 3.960 0.006 0.000 0.219 16 G HA3 -0.266 3.698 3.960 0.006 0.000 0.219 16 G C 1.419 176.343 174.900 0.040 0.000 1.119 16 G CA 0.585 45.743 45.100 0.097 0.000 0.766 16 G HN 0.276 nan 8.290 nan 0.000 0.552 17 K N -0.331 120.096 120.400 0.045 0.000 2.358 17 K HA 0.269 4.593 4.320 0.006 0.000 0.197 17 K C -0.207 176.467 176.600 0.123 0.000 1.025 17 K CA -0.266 56.088 56.287 0.113 0.000 1.104 17 K CB 1.304 33.962 32.500 0.264 0.000 0.855 17 K HN 0.101 nan 8.250 nan 0.000 0.531 18 V N 2.707 122.563 119.914 -0.098 0.000 2.439 18 V HA 0.081 4.204 4.120 0.006 0.000 0.282 18 V C -0.250 175.667 176.094 -0.294 0.000 1.039 18 V CA -0.960 61.153 62.300 -0.311 0.000 0.913 18 V CB 1.232 32.464 31.823 -0.986 0.000 0.983 18 V HN 0.231 nan 8.190 nan 0.000 0.460 19 N N 4.993 123.573 118.700 -0.200 0.000 2.437 19 N HA 0.138 4.882 4.740 0.006 0.000 0.243 19 N C 0.615 176.024 175.510 -0.168 0.000 1.041 19 N CA -0.068 52.905 53.050 -0.130 0.000 0.940 19 N CB 1.667 40.123 38.487 -0.052 0.000 1.133 19 N HN 0.320 nan 8.380 nan 0.000 0.506 20 V N 2.801 122.625 119.914 -0.151 0.000 2.490 20 V HA -0.155 3.969 4.120 0.006 0.000 0.250 20 V C 1.244 177.309 176.094 -0.048 0.000 1.061 20 V CA 1.598 63.839 62.300 -0.098 0.000 1.064 20 V CB -0.293 31.546 31.823 0.026 0.000 0.670 20 V HN 0.612 nan 8.190 nan 0.000 0.461 21 D N -0.899 119.483 120.400 -0.031 0.000 2.240 21 D HA -0.080 4.564 4.640 0.006 0.000 0.206 21 D C 2.158 178.445 176.300 -0.022 0.000 0.963 21 D CA 0.884 54.875 54.000 -0.015 0.000 0.863 21 D CB 0.115 40.910 40.800 -0.008 0.000 0.973 21 D HN 0.573 nan 8.370 nan 0.000 0.501 22 E N 0.661 120.847 120.200 -0.024 0.000 2.051 22 E HA -0.099 4.254 4.350 0.006 0.000 0.189 22 E C 1.968 178.570 176.600 0.002 0.000 0.979 22 E CA 0.658 57.067 56.400 0.015 0.000 0.803 22 E CB 0.224 29.954 29.700 0.051 0.000 0.761 22 E HN -0.064 nan 8.360 nan 0.000 0.451 23 V N 1.101 120.965 119.914 -0.084 0.000 2.407 23 V HA -0.179 3.945 4.120 0.006 0.000 0.248 23 V C 2.452 178.466 176.094 -0.133 0.000 1.055 23 V CA 1.852 64.015 62.300 -0.228 0.000 1.049 23 V CB -0.902 30.658 31.823 -0.439 0.000 0.662 23 V HN 0.511 nan 8.190 nan 0.000 0.455 24 G N 0.206 108.955 108.800 -0.085 0.000 2.446 24 G HA2 -0.183 3.781 3.960 0.006 0.000 0.217 24 G HA3 -0.183 3.781 3.960 0.006 0.000 0.217 24 G C 1.659 176.529 174.900 -0.050 0.000 1.168 24 G CA 0.993 46.059 45.100 -0.057 0.000 0.771 24 G HN 0.571 nan 8.290 nan 0.000 0.551 25 G N 0.603 109.382 108.800 -0.036 0.000 2.491 25 G HA2 -0.250 3.714 3.960 0.006 0.000 0.218 25 G HA3 -0.250 3.714 3.960 0.006 0.000 0.218 25 G C 1.632 176.517 174.900 -0.024 0.000 1.180 25 G CA 1.475 46.560 45.100 -0.024 0.000 0.774 25 G HN 0.492 nan 8.290 nan 0.000 0.562 26 E N 0.453 120.640 120.200 -0.022 0.000 2.031 26 E HA 0.056 4.410 4.350 0.006 0.000 0.193 26 E C 2.794 179.368 176.600 -0.044 0.000 0.994 26 E CA 1.446 57.839 56.400 -0.012 0.000 0.800 26 E CB -0.451 29.264 29.700 0.025 0.000 0.752 26 E HN 0.318 nan 8.360 nan 0.000 0.447 27 A N 0.182 122.961 122.820 -0.068 0.000 1.929 27 A HA -0.099 4.224 4.320 0.006 0.000 0.216 27 A C 2.165 179.724 177.584 -0.042 0.000 1.176 27 A CA 1.143 53.139 52.037 -0.069 0.000 0.628 27 A CB -0.780 18.162 19.000 -0.098 0.000 0.816 27 A HN 0.339 nan 8.150 nan 0.000 0.444 28 L N 0.062 121.263 121.223 -0.036 0.000 1.976 28 L HA -0.217 4.127 4.340 0.006 0.000 0.223 28 L C 2.535 179.382 176.870 -0.038 0.000 1.081 28 L CA 2.573 57.397 54.840 -0.026 0.000 0.784 28 L CB -0.858 41.191 42.059 -0.017 0.000 0.896 28 L HN 0.359 nan 8.230 nan 0.000 0.438 29 G N -1.804 106.972 108.800 -0.040 0.000 2.408 29 G HA2 -0.233 3.731 3.960 0.006 0.000 0.217 29 G HA3 -0.233 3.731 3.960 0.006 0.000 0.217 29 G C 1.759 176.630 174.900 -0.048 0.000 1.150 29 G CA 0.687 45.762 45.100 -0.041 0.000 0.776 29 G HN 0.355 nan 8.290 nan 0.000 0.542 30 R N -0.741 119.729 120.500 -0.050 0.000 2.193 30 R HA 0.136 4.480 4.340 0.006 0.000 0.213 30 R C 2.400 178.659 176.300 -0.068 0.000 1.055 30 R CA 0.362 56.419 56.100 -0.072 0.000 0.995 30 R CB -0.302 29.955 30.300 -0.072 0.000 0.893 30 R HN 0.369 nan 8.270 nan 0.000 0.459 31 L N 0.820 122.031 121.223 -0.019 0.000 1.978 31 L HA -0.238 4.106 4.340 0.006 0.000 0.218 31 L C 1.624 178.477 176.870 -0.028 0.000 1.075 31 L CA 1.909 56.766 54.840 0.029 0.000 0.767 31 L CB -0.371 41.724 42.059 0.061 0.000 0.890 31 L HN 0.095 nan 8.230 nan 0.000 0.434 32 L N -1.399 119.803 121.223 -0.036 0.000 2.313 32 L HA -0.028 4.316 4.340 0.006 0.000 0.214 32 L C 2.315 179.140 176.870 -0.075 0.000 1.119 32 L CA 0.892 55.712 54.840 -0.032 0.000 0.809 32 L CB -0.978 41.073 42.059 -0.013 0.000 0.933 32 L HN 0.136 nan 8.230 nan 0.000 0.449 33 V N -1.412 118.442 119.914 -0.099 0.000 2.273 33 V HA -0.164 3.959 4.120 0.006 0.000 0.242 33 V C 2.332 178.298 176.094 -0.213 0.000 1.035 33 V CA 1.219 63.449 62.300 -0.117 0.000 1.013 33 V CB -0.154 31.608 31.823 -0.102 0.000 0.652 33 V HN 0.167 nan 8.190 nan 0.000 0.452 34 V N -1.414 118.312 119.914 -0.314 0.000 2.667 34 V HA -0.100 4.024 4.120 0.006 0.000 0.252 34 V C 0.668 176.237 176.094 -0.874 0.000 1.065 34 V CA 1.210 63.162 62.300 -0.581 0.000 1.083 34 V CB -0.578 30.821 31.823 -0.706 0.000 0.692 34 V HN 0.615 nan 8.190 nan 0.000 0.468 35 Y N -0.205 119.857 120.300 -0.396 0.000 2.658 35 Y HA 0.395 4.957 4.550 0.020 0.000 0.362 35 Y C -1.832 173.546 175.900 -0.871 0.000 1.017 35 Y CA -3.097 54.411 58.100 -0.987 0.000 1.134 35 Y CB 0.384 38.179 38.460 -1.107 0.000 1.144 35 Y HN 0.173 nan 8.280 nan 0.000 0.655 36 P HA -0.153 nan 4.420 nan 0.000 0.228 36 P C 0.970 178.298 177.300 0.047 0.000 1.151 36 P CA 1.220 64.279 63.100 -0.070 0.000 0.770 36 P CB -0.174 31.559 31.700 0.054 0.000 0.786 37 W N 0.124 121.480 121.300 0.094 0.000 3.077 37 W HA 0.050 4.706 4.660 -0.006 0.000 0.245 37 W C 1.393 177.945 176.519 0.055 0.000 1.316 37 W CA 0.941 58.313 57.345 0.046 0.000 1.537 37 W CB -2.121 27.362 29.460 0.039 0.000 1.131 37 W HN -0.114 nan 8.180 nan 0.000 0.695 38 T N -1.459 113.051 114.554 -0.073 0.000 2.833 38 T HA -0.272 4.082 4.350 0.006 0.000 0.269 38 T C 1.556 176.426 174.700 0.283 0.000 1.054 38 T CA 1.693 63.863 62.100 0.117 0.000 1.135 38 T CB -0.712 68.222 68.868 0.110 0.000 0.869 38 T HN 0.448 nan 8.240 nan 0.000 0.466 39 Q N 1.291 121.202 119.800 0.185 0.000 2.248 39 Q HA -0.205 4.139 4.340 0.006 0.000 0.208 39 Q C 2.516 178.535 176.000 0.032 0.000 0.984 39 Q CA 1.636 57.553 55.803 0.191 0.000 0.875 39 Q CB -0.511 28.296 28.738 0.116 0.000 0.910 39 Q HN 0.783 nan 8.270 nan 0.000 0.433 40 R N -0.067 120.339 120.500 -0.156 0.000 2.200 40 R HA -0.136 4.208 4.340 0.006 0.000 0.234 40 R C 1.133 177.033 176.300 -0.667 0.000 1.127 40 R CA 1.474 57.328 56.100 -0.411 0.000 0.989 40 R CB -0.302 29.659 30.300 -0.564 0.000 0.869 40 R HN 0.230 nan 8.270 nan 0.000 0.459 41 F N -0.744 118.927 119.950 -0.466 0.000 2.749 41 F HA 0.275 4.802 4.527 0.000 0.000 0.300 41 F C 0.626 175.860 175.800 -0.944 0.000 1.103 41 F CA -0.034 57.511 58.000 -0.759 0.000 1.342 41 F CB 0.552 38.771 39.000 -1.301 0.000 1.098 41 F HN -0.102 nan 8.300 nan 0.000 0.586 42 F N -0.329 119.516 119.950 -0.174 0.000 2.698 42 F HA 0.133 4.662 4.527 0.003 0.000 0.304 42 F C 1.552 177.197 175.800 -0.259 0.000 1.108 42 F CA -0.284 57.435 58.000 -0.469 0.000 1.263 42 F CB 0.011 38.656 39.000 -0.592 0.000 1.013 42 F HN -0.014 nan 8.300 nan 0.000 0.532 43 E N 0.156 120.347 120.200 -0.014 0.000 2.465 43 E HA -0.020 4.334 4.350 0.006 0.000 0.191 43 E C 1.806 178.457 176.600 0.084 0.000 1.053 43 E CA 0.711 57.142 56.400 0.051 0.000 0.869 43 E CB 0.053 29.753 29.700 -0.001 0.000 0.977 43 E HN 0.280 nan 8.360 nan 0.000 0.483 44 S N 1.310 117.075 115.700 0.109 0.000 2.365 44 S HA -0.270 4.204 4.470 0.006 0.000 0.221 44 S C 1.746 176.490 174.600 0.239 0.000 1.037 44 S CA 1.155 59.464 58.200 0.182 0.000 1.060 44 S CB -1.323 61.994 63.200 0.195 0.000 0.974 44 S HN 0.512 nan 8.310 nan 0.000 0.427 45 F N 3.022 123.035 119.950 0.104 0.000 2.481 45 F HA 0.093 4.625 4.527 0.008 0.000 0.297 45 F C 2.070 177.907 175.800 0.062 0.000 1.095 45 F CA 0.208 58.261 58.000 0.088 0.000 1.465 45 F CB -0.568 38.503 39.000 0.118 0.000 1.098 45 F HN 0.772 nan 8.300 nan 0.000 0.585 46 G N 0.200 109.113 108.800 0.189 0.000 2.513 46 G HA2 -0.281 3.683 3.960 0.006 0.000 0.227 46 G HA3 -0.281 3.683 3.960 0.006 0.000 0.227 46 G C -1.158 173.798 174.900 0.094 0.000 1.176 46 G CA -0.211 44.958 45.100 0.116 0.000 0.967 46 G HN 0.148 nan 8.290 nan 0.000 0.587 47 D N 1.184 121.628 120.400 0.073 0.000 2.359 47 D HA 0.579 5.223 4.640 0.006 0.000 0.230 47 D C 1.161 177.493 176.300 0.054 0.000 1.118 47 D CA -0.273 53.759 54.000 0.053 0.000 0.844 47 D CB 0.521 41.344 40.800 0.038 0.000 1.059 47 D HN 0.393 nan 8.370 nan 0.000 0.493 48 L N 2.578 123.836 121.223 0.057 0.000 2.872 48 L HA 0.162 4.506 4.340 0.006 0.000 0.245 48 L C 0.439 177.329 176.870 0.033 0.000 1.211 48 L CA -0.123 54.748 54.840 0.052 0.000 1.013 48 L CB 0.059 42.161 42.059 0.071 0.000 1.326 48 L HN 0.311 nan 8.230 nan 0.000 0.525 49 S N -1.216 114.500 115.700 0.028 0.000 2.078 49 S HA 0.458 4.932 4.470 0.006 0.000 0.168 49 S C -0.018 174.591 174.600 0.015 0.000 1.542 49 S CA -0.466 57.746 58.200 0.021 0.000 1.223 49 S CB 0.606 63.818 63.200 0.020 0.000 1.152 49 S HN 0.277 nan 8.310 nan 0.000 0.452 50 T N -1.149 113.411 114.554 0.009 0.000 2.762 50 T HA 0.619 4.973 4.350 0.006 0.000 0.301 50 T C -2.843 171.853 174.700 -0.006 0.000 1.299 50 T CA -1.400 60.701 62.100 0.001 0.000 1.005 50 T CB 1.084 69.952 68.868 0.001 0.000 1.377 50 T HN -0.101 nan 8.240 nan 0.000 0.504 51 P HA 0.123 nan 4.420 nan 0.000 0.220 51 P C 0.763 178.052 177.300 -0.019 0.000 1.152 51 P CA 0.659 63.745 63.100 -0.024 0.000 0.812 51 P CB 0.077 31.758 31.700 -0.033 0.000 0.792 52 D N -0.692 119.700 120.400 -0.014 0.000 2.117 52 D HA -0.113 4.531 4.640 0.006 0.000 0.197 52 D C 2.004 178.300 176.300 -0.007 0.000 0.987 52 D CA 1.404 55.397 54.000 -0.012 0.000 0.829 52 D CB -0.740 40.054 40.800 -0.010 0.000 0.961 52 D HN -0.043 nan 8.370 nan 0.000 0.460 53 A N 0.316 123.135 122.820 -0.001 0.000 1.908 53 A HA -0.186 4.138 4.320 0.006 0.000 0.218 53 A C 2.493 180.082 177.584 0.010 0.000 1.181 53 A CA 1.710 53.751 52.037 0.006 0.000 0.627 53 A CB -0.818 18.189 19.000 0.012 0.000 0.818 53 A HN 0.167 nan 8.150 nan 0.000 0.445 54 V N -0.252 119.665 119.914 0.006 0.000 2.261 54 V HA -0.272 3.851 4.120 0.006 0.000 0.246 54 V C 2.621 178.713 176.094 -0.002 0.000 1.047 54 V CA 2.003 64.306 62.300 0.006 0.000 1.015 54 V CB -0.707 31.113 31.823 -0.004 0.000 0.642 54 V HN 0.503 nan 8.190 nan 0.000 0.446 55 M N 0.453 120.047 119.600 -0.011 0.000 2.319 55 M HA 0.072 4.556 4.480 0.006 0.000 0.265 55 M C 1.724 178.018 176.300 -0.011 0.000 1.068 55 M CA 1.464 56.756 55.300 -0.014 0.000 1.118 55 M CB -1.147 31.443 32.600 -0.017 0.000 1.395 55 M HN 0.443 nan 8.290 nan 0.000 0.435 56 G N 1.113 109.908 108.800 -0.008 0.000 4.125 56 G HA2 0.053 4.017 3.960 0.006 0.000 0.301 56 G HA3 0.053 4.017 3.960 0.006 0.000 0.301 56 G C -0.130 174.766 174.900 -0.007 0.000 1.273 56 G CA -0.330 44.764 45.100 -0.009 0.000 1.095 56 G HN 0.302 nan 8.290 nan 0.000 0.582 57 N N 1.098 119.795 118.700 -0.006 0.000 2.425 57 N HA 0.264 5.008 4.740 0.006 0.000 0.268 57 N C -1.486 174.007 175.510 -0.029 0.000 0.991 57 N CA -2.108 50.939 53.050 -0.005 0.000 0.931 57 N CB 2.994 41.492 38.487 0.019 0.000 1.130 57 N HN -0.129 nan 8.380 nan 0.000 0.493 58 P HA -0.113 nan 4.420 nan 0.000 0.216 58 P C 0.585 177.813 177.300 -0.120 0.000 1.150 58 P CA 1.483 64.543 63.100 -0.066 0.000 0.837 58 P CB 0.545 32.215 31.700 -0.049 0.000 0.786 59 K N -0.757 119.524 120.400 -0.199 0.000 2.296 59 K HA 0.003 4.327 4.320 0.006 0.000 0.200 59 K C 1.985 178.283 176.600 -0.503 0.000 1.048 59 K CA 0.430 56.419 56.287 -0.497 0.000 0.966 59 K CB -0.595 31.441 32.500 -0.773 0.000 0.754 59 K HN -0.058 nan 8.250 nan 0.000 0.466 60 V N 1.435 121.234 119.914 -0.193 0.000 2.216 60 V HA -0.292 3.832 4.120 0.006 0.000 0.243 60 V C 1.862 177.953 176.094 -0.005 0.000 1.044 60 V CA 1.759 64.055 62.300 -0.007 0.000 0.995 60 V CB -0.367 31.472 31.823 0.028 0.000 0.633 60 V HN 0.241 nan 8.190 nan 0.000 0.446 61 K N 0.176 120.556 120.400 -0.033 0.000 2.211 61 K HA -0.144 4.180 4.320 0.006 0.000 0.204 61 K C 2.199 178.786 176.600 -0.022 0.000 1.047 61 K CA 1.377 57.649 56.287 -0.024 0.000 0.935 61 K CB -0.397 32.086 32.500 -0.029 0.000 0.728 61 K HN 0.512 nan 8.250 nan 0.000 0.452 62 A N 0.705 123.505 122.820 -0.034 0.000 1.872 62 A HA -0.195 4.129 4.320 0.006 0.000 0.214 62 A C 1.910 179.513 177.584 0.032 0.000 1.187 62 A CA 1.545 53.575 52.037 -0.012 0.000 0.614 62 A CB -0.710 18.265 19.000 -0.041 0.000 0.826 62 A HN 0.291 nan 8.150 nan 0.000 0.442 63 H N 0.076 119.133 119.070 -0.023 0.000 2.422 63 H HA -0.073 4.486 4.556 0.005 0.000 0.298 63 H C 2.143 177.517 175.328 0.078 0.000 1.098 63 H CA 1.371 57.479 56.048 0.099 0.000 1.315 63 H CB -0.596 29.320 29.762 0.256 0.000 1.382 63 H HN 0.371 nan 8.280 nan 0.000 0.523 64 G N 0.604 109.367 108.800 -0.062 0.000 2.422 64 G HA2 -0.313 3.651 3.960 0.006 0.000 0.218 64 G HA3 -0.313 3.651 3.960 0.006 0.000 0.218 64 G C 1.696 176.547 174.900 -0.081 0.000 1.146 64 G CA 0.946 45.991 45.100 -0.092 0.000 0.769 64 G HN 0.616 nan 8.290 nan 0.000 0.547 65 K N 0.659 121.029 120.400 -0.049 0.000 2.063 65 K HA -0.092 4.232 4.320 0.006 0.000 0.208 65 K C 2.247 178.844 176.600 -0.005 0.000 1.048 65 K CA 1.722 57.999 56.287 -0.017 0.000 0.928 65 K CB -0.278 32.223 32.500 0.002 0.000 0.713 65 K HN 0.342 nan 8.250 nan 0.000 0.442 66 K N 0.946 121.319 120.400 -0.046 0.000 2.116 66 K HA -0.032 4.291 4.320 0.006 0.000 0.203 66 K C 1.945 178.530 176.600 -0.026 0.000 1.052 66 K CA 0.845 57.120 56.287 -0.020 0.000 0.952 66 K CB 0.164 32.658 32.500 -0.009 0.000 0.729 66 K HN 0.073 nan 8.250 nan 0.000 0.446 67 V N 1.996 121.810 119.914 -0.168 0.000 2.343 67 V HA -0.248 3.875 4.120 0.006 0.000 0.247 67 V C 2.381 178.511 176.094 0.060 0.000 1.051 67 V CA 1.356 63.623 62.300 -0.056 0.000 1.036 67 V CB -0.423 31.312 31.823 -0.147 0.000 0.654 67 V HN 0.397 nan 8.190 nan 0.000 0.451 68 L N 0.537 121.793 121.223 0.054 0.000 2.093 68 L HA -0.092 4.252 4.340 0.006 0.000 0.208 68 L C 2.546 179.596 176.870 0.300 0.000 1.085 68 L CA 2.068 57.011 54.840 0.172 0.000 0.755 68 L CB -1.272 40.862 42.059 0.124 0.000 0.904 68 L HN 0.491 nan 8.230 nan 0.000 0.435 69 G N -0.665 108.259 108.800 0.206 0.000 2.442 69 G HA2 -0.287 3.677 3.960 0.006 0.000 0.219 69 G HA3 -0.287 3.677 3.960 0.006 0.000 0.219 69 G C 1.720 176.744 174.900 0.208 0.000 1.141 69 G CA 0.877 46.102 45.100 0.207 0.000 0.763 69 G HN 0.520 nan 8.290 nan 0.000 0.554 70 A N 0.466 123.409 122.820 0.204 0.000 1.877 70 A HA 0.042 4.366 4.320 0.006 0.000 0.216 70 A C 2.184 179.967 177.584 0.332 0.000 1.186 70 A CA 1.582 53.761 52.037 0.237 0.000 0.620 70 A CB -0.615 18.540 19.000 0.258 0.000 0.822 70 A HN 0.423 nan 8.150 nan 0.000 0.443 71 F N 0.782 120.830 119.950 0.163 0.000 2.161 71 F HA -0.173 4.356 4.527 0.004 0.000 0.300 71 F C 2.681 178.490 175.800 0.016 0.000 1.089 71 F CA 1.714 59.777 58.000 0.106 0.000 1.282 71 F CB -0.295 38.725 39.000 0.033 0.000 1.010 71 F HN 0.248 nan 8.300 nan 0.000 0.485 72 S N 0.259 116.078 115.700 0.200 0.000 2.365 72 S HA -0.260 4.214 4.470 0.006 0.000 0.221 72 S C 1.832 176.410 174.600 -0.036 0.000 1.037 72 S CA 2.113 60.406 58.200 0.155 0.000 1.060 72 S CB -0.656 62.897 63.200 0.588 0.000 0.974 72 S HN 0.501 nan 8.310 nan 0.000 0.427 73 D N 0.599 121.031 120.400 0.055 0.000 2.117 73 D HA -0.007 4.636 4.640 0.006 0.000 0.197 73 D C 2.127 178.413 176.300 -0.024 0.000 0.987 73 D CA 1.228 55.241 54.000 0.021 0.000 0.829 73 D CB -1.184 39.646 40.800 0.051 0.000 0.961 73 D HN 0.534 nan 8.370 nan 0.000 0.460 74 G N 0.871 109.632 108.800 -0.065 0.000 2.550 74 G HA2 -0.266 3.698 3.960 0.006 0.000 0.222 74 G HA3 -0.266 3.698 3.960 0.006 0.000 0.222 74 G C 1.555 176.354 174.900 -0.168 0.000 1.113 74 G CA 0.584 45.625 45.100 -0.098 0.000 0.748 74 G HN 0.319 nan 8.290 nan 0.000 0.585 75 L N 0.311 121.303 121.223 -0.385 0.000 2.465 75 L HA 0.126 4.470 4.340 0.006 0.000 0.224 75 L C 2.896 179.569 176.870 -0.329 0.000 1.145 75 L CA 0.521 55.097 54.840 -0.439 0.000 0.834 75 L CB -0.125 41.596 42.059 -0.563 0.000 0.944 75 L HN 0.301 nan 8.230 nan 0.000 0.451 76 A N -1.507 121.115 122.820 -0.331 0.000 2.251 76 A HA 0.006 4.330 4.320 0.006 0.000 0.209 76 A C 0.438 177.539 177.584 -0.804 0.000 1.187 76 A CA 0.262 52.018 52.037 -0.468 0.000 0.823 76 A CB -0.586 18.061 19.000 -0.588 0.000 0.846 76 A HN 0.482 nan 8.150 nan 0.000 0.486 77 H N -1.326 117.639 119.070 -0.175 0.000 2.674 77 H HA 0.352 4.911 4.556 0.006 0.000 0.235 77 H C 0.537 175.774 175.328 -0.151 0.000 1.330 77 H CA -0.225 55.729 56.048 -0.157 0.000 1.052 77 H CB 0.335 29.981 29.762 -0.194 0.000 1.954 77 H HN 0.252 nan 8.280 nan 0.000 0.566 78 L N -0.006 121.152 121.223 -0.108 0.000 2.599 78 L HA 0.005 4.349 4.340 0.006 0.000 0.230 78 L C 0.864 177.685 176.870 -0.082 0.000 1.141 78 L CA 0.603 55.371 54.840 -0.120 0.000 0.877 78 L CB 0.336 42.290 42.059 -0.176 0.000 1.009 78 L HN 0.382 nan 8.230 nan 0.000 0.447 79 D N -0.616 119.753 120.400 -0.052 0.000 2.305 79 D HA -0.034 4.610 4.640 0.006 0.000 0.206 79 D C 0.713 177.002 176.300 -0.017 0.000 0.974 79 D CA 0.748 54.732 54.000 -0.027 0.000 0.871 79 D CB 0.194 40.983 40.800 -0.017 0.000 0.947 79 D HN 0.051 nan 8.370 nan 0.000 0.516 80 N N 0.248 118.938 118.700 -0.016 0.000 2.664 80 N HA 0.129 4.873 4.740 0.006 0.000 0.287 80 N C 0.678 176.160 175.510 -0.046 0.000 1.869 80 N CA -0.034 52.992 53.050 -0.039 0.000 0.832 80 N CB 0.043 38.505 38.487 -0.043 0.000 1.293 80 N HN -0.060 nan 8.380 nan 0.000 0.498 81 L N 0.219 121.435 121.223 -0.012 0.000 2.046 81 L HA -0.063 4.281 4.340 0.006 0.000 0.208 81 L C 2.121 179.033 176.870 0.069 0.000 1.077 81 L CA 1.083 55.971 54.840 0.079 0.000 0.747 81 L CB -0.073 42.053 42.059 0.112 0.000 0.896 81 L HN 0.285 nan 8.230 nan 0.000 0.432 82 K N -0.153 120.230 120.400 -0.028 0.000 2.148 82 K HA -0.103 4.221 4.320 0.006 0.000 0.204 82 K C 2.055 178.636 176.600 -0.031 0.000 1.050 82 K CA 1.096 57.354 56.287 -0.048 0.000 0.942 82 K CB -0.234 32.141 32.500 -0.209 0.000 0.724 82 K HN 0.401 nan 8.250 nan 0.000 0.446 83 G N 0.282 109.037 108.800 -0.075 0.000 2.403 83 G HA2 -0.192 3.771 3.960 0.006 0.000 0.216 83 G HA3 -0.192 3.771 3.960 0.006 0.000 0.216 83 G C 1.365 176.168 174.900 -0.162 0.000 1.154 83 G CA 0.975 46.020 45.100 -0.092 0.000 0.784 83 G HN 0.193 nan 8.290 nan 0.000 0.538 84 T N 1.273 115.665 114.554 -0.270 0.000 2.594 84 T HA -0.233 4.121 4.350 0.006 0.000 0.266 84 T C 1.865 176.229 174.700 -0.559 0.000 1.070 84 T CA 1.704 63.480 62.100 -0.539 0.000 1.166 84 T CB -0.429 67.983 68.868 -0.760 0.000 0.862 84 T HN 0.330 nan 8.240 nan 0.000 0.436 85 F N 0.689 120.591 119.950 -0.080 0.000 2.776 85 F HA 0.437 4.971 4.527 0.012 0.000 0.300 85 F C 2.302 178.097 175.800 -0.008 0.000 1.116 85 F CA -0.104 57.863 58.000 -0.054 0.000 1.375 85 F CB -0.397 38.548 39.000 -0.092 0.000 1.109 85 F HN 0.116 nan 8.300 nan 0.000 0.585 86 A N 0.248 123.132 122.820 0.106 0.000 1.873 86 A HA -0.234 4.090 4.320 0.006 0.000 0.218 86 A C 2.280 179.925 177.584 0.103 0.000 1.193 86 A CA 2.630 54.740 52.037 0.122 0.000 0.629 86 A CB -1.263 17.787 19.000 0.083 0.000 0.826 86 A HN 0.288 nan 8.150 nan 0.000 0.447 87 T N 0.165 114.757 114.554 0.063 0.000 2.951 87 T HA 0.051 4.405 4.350 0.006 0.000 0.268 87 T C 1.701 176.468 174.700 0.112 0.000 1.073 87 T CA 1.029 63.166 62.100 0.061 0.000 1.134 87 T CB -0.305 68.581 68.868 0.030 0.000 0.884 87 T HN 0.355 nan 8.240 nan 0.000 0.479 88 L N 0.771 122.101 121.223 0.178 0.000 2.131 88 L HA -0.085 4.259 4.340 0.006 0.000 0.210 88 L C 2.805 179.885 176.870 0.349 0.000 1.092 88 L CA 0.810 55.821 54.840 0.286 0.000 0.759 88 L CB -0.625 41.636 42.059 0.336 0.000 0.903 88 L HN 0.296 nan 8.230 nan 0.000 0.435 89 S N 0.246 116.083 115.700 0.229 0.000 2.353 89 S HA -0.246 4.227 4.470 0.006 0.000 0.222 89 S C 1.758 176.441 174.600 0.138 0.000 1.035 89 S CA 1.821 60.166 58.200 0.242 0.000 1.025 89 S CB -0.158 63.179 63.200 0.228 0.000 0.902 89 S HN 0.485 nan 8.310 nan 0.000 0.440 90 E N 0.569 120.807 120.200 0.064 0.000 2.113 90 E HA -0.282 4.072 4.350 0.006 0.000 0.210 90 E C 2.100 178.668 176.600 -0.053 0.000 1.040 90 E CA 1.754 58.143 56.400 -0.018 0.000 0.847 90 E CB -0.591 29.094 29.700 -0.025 0.000 0.755 90 E HN 0.514 nan 8.360 nan 0.000 0.459 91 L N 0.523 121.761 121.223 0.025 0.000 2.012 91 L HA -0.194 4.150 4.340 0.006 0.000 0.210 91 L C 2.144 178.965 176.870 -0.083 0.000 1.073 91 L CA 2.063 56.885 54.840 -0.029 0.000 0.748 91 L CB -0.328 41.735 42.059 0.005 0.000 0.891 91 L HN 0.089 nan 8.230 nan 0.000 0.431 92 H N -2.388 116.685 119.070 0.004 0.000 2.529 92 H HA -0.087 4.473 4.556 0.008 0.000 0.277 92 H C 2.215 177.484 175.328 -0.098 0.000 0.999 92 H CA 1.225 57.305 56.048 0.053 0.000 1.256 92 H CB -0.119 29.867 29.762 0.374 0.000 1.402 92 H HN 0.560 nan 8.280 nan 0.000 0.566 93 C N 0.089 119.154 119.300 -0.392 0.000 2.543 93 C HA -0.078 4.386 4.460 0.006 0.000 0.281 93 C C 2.186 177.007 174.990 -0.281 0.000 1.276 93 C CA 1.034 59.617 59.018 -0.725 0.000 1.700 93 C CB -0.321 26.611 27.740 -1.346 0.000 2.093 93 C HN 0.524 nan 8.230 nan 0.000 0.488 94 D N -0.043 120.231 120.400 -0.210 0.000 2.249 94 D HA 0.013 4.657 4.640 0.006 0.000 0.205 94 D C 2.098 178.276 176.300 -0.205 0.000 0.962 94 D CA 0.912 54.857 54.000 -0.090 0.000 0.860 94 D CB -0.174 40.616 40.800 -0.016 0.000 0.955 94 D HN 0.484 nan 8.370 nan 0.000 0.505 95 K N -0.112 120.102 120.400 -0.310 0.000 2.399 95 K HA 0.248 4.572 4.320 0.006 0.000 0.196 95 K C 2.009 178.268 176.600 -0.567 0.000 1.103 95 K CA 0.062 56.117 56.287 -0.386 0.000 0.986 95 K CB 0.598 33.002 32.500 -0.160 0.000 0.952 95 K HN 0.170 nan 8.250 nan 0.000 0.541 96 L N 0.351 121.286 121.223 -0.480 0.000 2.341 96 L HA 0.089 4.433 4.340 0.006 0.000 0.214 96 L C -0.199 176.534 176.870 -0.228 0.000 1.115 96 L CA 0.265 54.893 54.840 -0.353 0.000 0.820 96 L CB -0.713 41.185 42.059 -0.267 0.000 0.944 96 L HN 0.264 nan 8.230 nan 0.000 0.452 97 H N -1.258 117.866 119.070 0.090 0.000 2.882 97 H HA -0.089 4.469 4.556 0.005 0.000 0.314 97 H C -0.475 175.015 175.328 0.271 0.000 1.270 97 H CA 0.097 56.244 56.048 0.164 0.000 1.165 97 H CB -2.191 27.657 29.762 0.143 0.000 1.436 97 H HN 0.115 nan 8.280 nan 0.000 0.431 98 V N 1.588 121.637 119.914 0.226 0.000 2.370 98 V HA 0.097 4.221 4.120 0.006 0.000 0.279 98 V C 0.840 176.992 176.094 0.096 0.000 1.029 98 V CA -0.615 61.686 62.300 0.001 0.000 0.870 98 V CB 2.048 33.754 31.823 -0.194 0.000 0.984 98 V HN 0.322 nan 8.190 nan 0.000 0.451 99 D N 7.677 128.129 120.400 0.088 0.000 2.390 99 D HA 0.156 4.800 4.640 0.006 0.000 0.249 99 D C -1.716 174.369 176.300 -0.359 0.000 1.144 99 D CA -1.891 52.099 54.000 -0.016 0.000 0.880 99 D CB 2.017 42.849 40.800 0.054 0.000 1.182 99 D HN 0.224 nan 8.370 nan 0.000 0.451 100 P HA -0.051 nan 4.420 nan 0.000 0.239 100 P C 0.800 177.827 177.300 -0.455 0.000 1.184 100 P CA 0.433 63.055 63.100 -0.796 0.000 0.760 100 P CB 0.305 31.667 31.700 -0.564 0.000 0.884 101 E N 0.631 120.662 120.200 -0.282 0.000 2.204 101 E HA -0.168 4.186 4.350 0.006 0.000 0.195 101 E C 1.741 178.253 176.600 -0.146 0.000 0.990 101 E CA 1.163 57.477 56.400 -0.144 0.000 0.821 101 E CB -0.775 28.890 29.700 -0.058 0.000 0.750 101 E HN 0.101 nan 8.360 nan 0.000 0.477 102 N N -0.388 118.159 118.700 -0.254 0.000 2.309 102 N HA -0.111 4.632 4.740 0.006 0.000 0.182 102 N C 1.227 176.645 175.510 -0.153 0.000 1.018 102 N CA 0.824 53.763 53.050 -0.186 0.000 0.876 102 N CB -0.187 38.166 38.487 -0.223 0.000 0.972 102 N HN 0.223 nan 8.380 nan 0.000 0.434 103 F N 1.657 121.567 119.950 -0.068 0.000 2.095 103 F HA -0.080 4.452 4.527 0.008 0.000 0.298 103 F C 2.468 178.228 175.800 -0.068 0.000 1.104 103 F CA 0.908 58.854 58.000 -0.091 0.000 1.232 103 F CB -0.764 38.155 39.000 -0.136 0.000 0.987 103 F HN -0.045 nan 8.300 nan 0.000 0.475 104 R N -0.042 120.491 120.500 0.055 0.000 2.115 104 R HA -0.018 4.326 4.340 0.006 0.000 0.226 104 R C 2.267 178.561 176.300 -0.009 0.000 1.100 104 R CA 0.738 56.855 56.100 0.029 0.000 0.980 104 R CB -0.530 29.769 30.300 -0.003 0.000 0.875 104 R HN 0.305 nan 8.270 nan 0.000 0.445 105 L N 0.367 121.546 121.223 -0.073 0.000 2.046 105 L HA -0.203 4.141 4.340 0.006 0.000 0.208 105 L C 2.303 179.149 176.870 -0.039 0.000 1.077 105 L CA 0.812 55.552 54.840 -0.167 0.000 0.747 105 L CB -0.374 41.507 42.059 -0.297 0.000 0.896 105 L HN 0.199 nan 8.230 nan 0.000 0.432 106 L N 0.086 121.314 121.223 0.009 0.000 2.093 106 L HA -0.062 4.281 4.340 0.006 0.000 0.208 106 L C 2.307 179.180 176.870 0.005 0.000 1.085 106 L CA 2.058 56.915 54.840 0.028 0.000 0.755 106 L CB -1.017 41.076 42.059 0.057 0.000 0.904 106 L HN 0.127 nan 8.230 nan 0.000 0.435 107 G N -1.098 107.713 108.800 0.018 0.000 2.421 107 G HA2 -0.247 3.716 3.960 0.006 0.000 0.217 107 G HA3 -0.247 3.716 3.960 0.006 0.000 0.217 107 G C 1.418 176.344 174.900 0.043 0.000 1.143 107 G CA 0.609 45.724 45.100 0.025 0.000 0.784 107 G HN 0.414 nan 8.290 nan 0.000 0.541 108 N N -0.037 118.691 118.700 0.047 0.000 2.416 108 N HA -0.005 4.739 4.740 0.006 0.000 0.177 108 N C 2.200 177.750 175.510 0.067 0.000 1.036 108 N CA 0.298 53.390 53.050 0.070 0.000 0.901 108 N CB 0.205 38.735 38.487 0.073 0.000 0.976 108 N HN 0.153 nan 8.380 nan 0.000 0.444 109 V N 1.153 121.104 119.914 0.062 0.000 2.548 109 V HA -0.115 4.009 4.120 0.006 0.000 0.249 109 V C 2.265 178.346 176.094 -0.021 0.000 1.055 109 V CA 0.637 62.961 62.300 0.040 0.000 1.065 109 V CB -0.370 31.487 31.823 0.057 0.000 0.681 109 V HN 0.179 nan 8.190 nan 0.000 0.462 110 L N 0.165 121.360 121.223 -0.048 0.000 1.990 110 L HA -0.171 4.173 4.340 0.006 0.000 0.213 110 L C 2.408 179.214 176.870 -0.106 0.000 1.072 110 L CA 2.050 56.828 54.840 -0.104 0.000 0.755 110 L CB -0.695 41.270 42.059 -0.157 0.000 0.889 110 L HN 0.124 nan 8.230 nan 0.000 0.432 111 V N -0.939 118.958 119.914 -0.030 0.000 2.252 111 V HA -0.419 3.704 4.120 0.006 0.000 0.249 111 V C 2.661 178.684 176.094 -0.118 0.000 1.056 111 V CA 2.156 64.455 62.300 -0.002 0.000 1.022 111 V CB -0.803 31.117 31.823 0.163 0.000 0.641 111 V HN 0.694 nan 8.190 nan 0.000 0.445 112 C N -0.818 118.455 119.300 -0.046 0.000 2.429 112 C HA -0.106 4.358 4.460 0.006 0.000 0.277 112 C C 2.727 177.669 174.990 -0.080 0.000 1.262 112 C CA 0.987 59.986 59.018 -0.033 0.000 1.733 112 C CB -0.834 26.897 27.740 -0.015 0.000 2.010 112 C HN 0.463 nan 8.230 nan 0.000 0.483 113 V N 0.911 120.758 119.914 -0.111 0.000 2.515 113 V HA -0.175 3.949 4.120 0.006 0.000 0.250 113 V C 2.287 178.243 176.094 -0.231 0.000 1.058 113 V CA 1.512 63.741 62.300 -0.118 0.000 1.064 113 V CB -0.631 31.080 31.823 -0.187 0.000 0.675 113 V HN 0.551 nan 8.190 nan 0.000 0.461 114 L N 0.397 121.377 121.223 -0.404 0.000 1.990 114 L HA -0.227 4.117 4.340 0.006 0.000 0.213 114 L C 2.804 179.381 176.870 -0.488 0.000 1.072 114 L CA 1.902 56.430 54.840 -0.520 0.000 0.755 114 L CB -0.942 40.685 42.059 -0.719 0.000 0.889 114 L HN 0.365 nan 8.230 nan 0.000 0.432 115 A N -1.189 121.205 122.820 -0.709 0.000 1.908 115 A HA -0.294 4.030 4.320 0.006 0.000 0.218 115 A C 2.276 179.889 177.584 0.048 0.000 1.181 115 A CA 1.917 53.782 52.037 -0.286 0.000 0.627 115 A CB -1.022 17.931 19.000 -0.079 0.000 0.818 115 A HN 0.564 nan 8.150 nan 0.000 0.445 116 H N -1.987 117.059 119.070 -0.040 0.000 2.326 116 H HA -0.179 4.381 4.556 0.007 0.000 0.301 116 H C 2.182 177.535 175.328 0.041 0.000 1.081 116 H CA 1.996 58.062 56.048 0.030 0.000 1.334 116 H CB -0.085 29.713 29.762 0.060 0.000 1.385 116 H HN 0.641 nan 8.280 nan 0.000 0.504 117 H N -0.611 118.248 119.070 -0.351 0.000 2.319 117 H HA -0.151 4.409 4.556 0.007 0.000 0.297 117 H C 1.896 176.830 175.328 -0.657 0.000 1.097 117 H CA 2.483 58.175 56.048 -0.593 0.000 1.285 117 H CB -0.280 28.960 29.762 -0.870 0.000 1.368 117 H HN 0.312 nan 8.280 nan 0.000 0.495 118 F N -1.069 118.927 119.950 0.075 0.000 2.619 118 F HA 0.154 4.684 4.527 0.005 0.000 0.293 118 F C 2.061 177.898 175.800 0.062 0.000 1.119 118 F CA 0.348 58.388 58.000 0.066 0.000 1.445 118 F CB 0.043 39.095 39.000 0.087 0.000 1.119 118 F HN 0.403 nan 8.300 nan 0.000 0.573 119 G N 1.877 110.790 108.800 0.188 0.000 2.591 119 G HA2 -0.448 3.516 3.960 0.006 0.000 0.298 119 G HA3 -0.448 3.516 3.960 0.006 0.000 0.298 119 G C 1.126 176.146 174.900 0.200 0.000 1.195 119 G CA 0.690 45.873 45.100 0.138 0.000 0.989 119 G HN 0.454 nan 8.290 nan 0.000 0.551 120 K N 1.073 121.563 120.400 0.150 0.000 2.459 120 K HA 0.259 4.582 4.320 0.006 0.000 0.193 120 K C 1.879 178.562 176.600 0.138 0.000 1.030 120 K CA 1.445 57.811 56.287 0.132 0.000 1.026 120 K CB 0.204 32.753 32.500 0.081 0.000 0.809 120 K HN 0.569 nan 8.250 nan 0.000 0.504 121 E N 0.440 120.743 120.200 0.172 0.000 2.347 121 E HA -0.095 4.259 4.350 0.006 0.000 0.196 121 E C -0.542 176.168 176.600 0.183 0.000 1.008 121 E CA 0.216 56.707 56.400 0.153 0.000 0.852 121 E CB 0.092 29.881 29.700 0.148 0.000 0.783 121 E HN 0.299 nan 8.360 nan 0.000 0.505 122 F N 2.489 122.489 119.950 0.084 0.000 2.541 122 F HA 0.087 4.616 4.527 0.003 0.000 0.351 122 F C 0.346 176.181 175.800 0.059 0.000 1.209 122 F CA -0.485 57.550 58.000 0.058 0.000 1.277 122 F CB -0.396 38.670 39.000 0.111 0.000 1.632 122 F HN -0.202 nan 8.300 nan 0.000 0.619 123 T N 2.224 116.702 114.554 -0.127 0.000 2.701 123 T HA 0.186 4.540 4.350 0.006 0.000 0.303 123 T C -1.689 172.884 174.700 -0.211 0.000 1.030 123 T CA -1.232 60.808 62.100 -0.100 0.000 1.010 123 T CB 0.728 69.556 68.868 -0.067 0.000 1.007 123 T HN 0.192 nan 8.240 nan 0.000 0.532 124 P HA 0.048 nan 4.420 nan 0.000 0.216 124 P C -1.492 175.738 177.300 -0.117 0.000 1.153 124 P CA 0.995 64.036 63.100 -0.098 0.000 0.848 124 P CB -1.160 30.518 31.700 -0.037 0.000 0.787 125 P HA -0.092 nan 4.420 nan 0.000 0.216 125 P C 1.607 178.837 177.300 -0.115 0.000 1.153 125 P CA 1.080 64.128 63.100 -0.086 0.000 0.848 125 P CB -0.399 31.264 31.700 -0.061 0.000 0.787 126 V N -0.281 119.530 119.914 -0.171 0.000 2.719 126 V HA -0.202 3.921 4.120 0.006 0.000 0.252 126 V C 2.699 178.590 176.094 -0.338 0.000 1.065 126 V CA 1.327 63.512 62.300 -0.191 0.000 1.086 126 V CB -1.143 30.532 31.823 -0.246 0.000 0.700 126 V HN 0.169 nan 8.190 nan 0.000 0.467 127 Q N 0.802 120.237 119.800 -0.608 0.000 1.978 127 Q HA -0.358 3.986 4.340 0.006 0.000 0.211 127 Q C 2.280 178.256 176.000 -0.041 0.000 1.013 127 Q CA 2.987 58.539 55.803 -0.418 0.000 0.869 127 Q CB -0.436 28.108 28.738 -0.324 0.000 0.953 127 Q HN 0.573 nan 8.270 nan 0.000 0.415 128 A N 0.636 123.422 122.820 -0.056 0.000 1.940 128 A HA -0.267 4.057 4.320 0.006 0.000 0.221 128 A C 2.303 179.886 177.584 -0.003 0.000 1.190 128 A CA 2.610 54.642 52.037 -0.009 0.000 0.647 128 A CB -1.250 17.736 19.000 -0.023 0.000 0.821 128 A HN 0.686 nan 8.150 nan 0.000 0.457 129 A N -2.210 120.590 122.820 -0.033 0.000 1.898 129 A HA -0.031 4.293 4.320 0.006 0.000 0.216 129 A C 2.092 179.624 177.584 -0.086 0.000 1.181 129 A CA 1.486 53.467 52.037 -0.093 0.000 0.620 129 A CB -0.688 18.227 19.000 -0.140 0.000 0.819 129 A HN 0.596 nan 8.150 nan 0.000 0.442 130 Y N 0.182 120.495 120.300 0.022 0.000 2.439 130 Y HA -0.126 4.427 4.550 0.004 0.000 0.292 130 Y C 2.708 178.673 175.900 0.108 0.000 1.130 130 Y CA 1.305 59.469 58.100 0.107 0.000 1.254 130 Y CB 0.097 38.716 38.460 0.265 0.000 1.000 130 Y HN 0.324 nan 8.280 nan 0.000 0.554 131 Q N 0.488 120.419 119.800 0.217 0.000 2.135 131 Q HA -0.213 4.130 4.340 0.006 0.000 0.204 131 Q C 1.916 177.967 176.000 0.084 0.000 0.981 131 Q CA 1.389 57.279 55.803 0.146 0.000 0.856 131 Q CB -0.207 28.597 28.738 0.110 0.000 0.902 131 Q HN 0.517 nan 8.270 nan 0.000 0.425 132 K N -0.096 120.325 120.400 0.035 0.000 2.057 132 K HA -0.079 4.245 4.320 0.006 0.000 0.206 132 K C 2.206 178.796 176.600 -0.017 0.000 1.050 132 K CA 1.153 57.439 56.287 -0.002 0.000 0.935 132 K CB -0.014 32.460 32.500 -0.044 0.000 0.715 132 K HN -0.018 nan 8.250 nan 0.000 0.439 133 V N 1.399 121.287 119.914 -0.043 0.000 2.358 133 V HA -0.219 3.904 4.120 0.006 0.000 0.246 133 V C 2.351 178.464 176.094 0.031 0.000 1.047 133 V CA 1.796 64.052 62.300 -0.073 0.000 1.035 133 V CB -0.417 31.303 31.823 -0.171 0.000 0.658 133 V HN 0.207 nan 8.190 nan 0.000 0.452 134 V N -0.592 119.408 119.914 0.144 0.000 2.307 134 V HA -0.111 4.013 4.120 0.006 0.000 0.245 134 V C 2.578 178.729 176.094 0.095 0.000 1.045 134 V CA 1.749 64.163 62.300 0.191 0.000 1.024 134 V CB -1.634 30.301 31.823 0.186 0.000 0.651 134 V HN 0.378 nan 8.190 nan 0.000 0.449 135 A N 1.578 124.436 122.820 0.064 0.000 1.908 135 A HA -0.040 4.284 4.320 0.006 0.000 0.218 135 A C 2.409 180.001 177.584 0.013 0.000 1.181 135 A CA 2.389 54.450 52.037 0.040 0.000 0.627 135 A CB -1.613 17.413 19.000 0.042 0.000 0.818 135 A HN 0.721 nan 8.150 nan 0.000 0.445 136 G N -0.544 108.253 108.800 -0.005 0.000 2.459 136 G HA2 -0.166 3.798 3.960 0.006 0.000 0.217 136 G HA3 -0.166 3.798 3.960 0.006 0.000 0.217 136 G C 1.518 176.383 174.900 -0.058 0.000 1.183 136 G CA 1.396 46.478 45.100 -0.029 0.000 0.776 136 G HN 0.363 nan 8.290 nan 0.000 0.552 137 V N 1.644 121.500 119.914 -0.096 0.000 2.407 137 V HA -0.114 4.009 4.120 0.006 0.000 0.248 137 V C 3.301 179.235 176.094 -0.266 0.000 1.055 137 V CA 1.896 64.055 62.300 -0.236 0.000 1.049 137 V CB -0.883 30.808 31.823 -0.220 0.000 0.662 137 V HN 0.512 nan 8.190 nan 0.000 0.455 138 A N 0.667 123.415 122.820 -0.120 0.000 1.851 138 A HA -0.268 4.056 4.320 0.006 0.000 0.216 138 A C 2.016 179.583 177.584 -0.029 0.000 1.195 138 A CA 2.407 54.416 52.037 -0.048 0.000 0.622 138 A CB -0.806 18.229 19.000 0.059 0.000 0.831 138 A HN 0.561 nan 8.150 nan 0.000 0.444 139 N N -0.163 118.531 118.700 -0.009 0.000 2.453 139 N HA 0.041 4.785 4.740 0.006 0.000 0.183 139 N C 1.504 177.037 175.510 0.039 0.000 1.041 139 N CA 1.160 54.227 53.050 0.028 0.000 0.900 139 N CB -0.270 38.231 38.487 0.023 0.000 0.961 139 N HN 0.501 nan 8.380 nan 0.000 0.443 140 A N -0.056 122.748 122.820 -0.027 0.000 1.975 140 A HA 0.114 4.438 4.320 0.006 0.000 0.215 140 A C 2.108 179.695 177.584 0.005 0.000 1.170 140 A CA 0.318 52.360 52.037 0.009 0.000 0.656 140 A CB -0.378 18.666 19.000 0.073 0.000 0.821 140 A HN 0.181 nan 8.150 nan 0.000 0.449 141 L N -0.584 120.534 121.223 -0.175 0.000 2.042 141 L HA -0.238 4.106 4.340 0.006 0.000 0.210 141 L C 2.893 179.808 176.870 0.075 0.000 1.076 141 L CA 1.409 56.081 54.840 -0.281 0.000 0.749 141 L CB -0.358 41.104 42.059 -0.994 0.000 0.893 141 L HN 0.446 nan 8.230 nan 0.000 0.432 142 A N -2.146 120.741 122.820 0.112 0.000 2.169 142 A HA -0.159 4.164 4.320 0.006 0.000 0.212 142 A C 2.118 179.898 177.584 0.327 0.000 1.153 142 A CA 0.416 52.517 52.037 0.107 0.000 0.756 142 A CB -0.777 18.215 19.000 -0.013 0.000 0.813 142 A HN 0.480 nan 8.150 nan 0.000 0.471 143 H N 0.145 119.320 119.070 0.175 0.000 2.352 143 H HA -0.060 4.498 4.556 0.003 0.000 0.299 143 H C 0.955 176.385 175.328 0.171 0.000 1.097 143 H CA 1.555 57.680 56.048 0.129 0.000 1.311 143 H CB 0.216 30.032 29.762 0.091 0.000 1.377 143 H HN 0.214 nan 8.280 nan 0.000 0.504 144 K N 0.602 121.067 120.400 0.107 0.000 2.374 144 K HA 0.003 4.327 4.320 0.006 0.000 0.196 144 K C -0.354 176.283 176.600 0.060 0.000 1.023 144 K CA -0.263 55.999 56.287 -0.041 0.000 1.103 144 K CB -0.111 32.400 32.500 0.017 0.000 0.848 144 K HN 0.320 nan 8.250 nan 0.000 0.528 145 Y N 2.265 122.589 120.300 0.041 0.000 3.032 145 Y HA -0.245 4.316 4.550 0.018 0.000 0.344 145 Y C 1.295 177.280 175.900 0.142 0.000 1.273 145 Y CA 0.744 58.918 58.100 0.122 0.000 1.588 145 Y CB -0.106 38.430 38.460 0.127 0.000 1.209 145 Y HN 0.292 nan 8.280 nan 0.000 0.597 146 H N 0.000 119.123 119.070 0.088 0.000 2.539 146 H HA 0.000 4.559 4.556 0.005 0.000 0.296 146 H CA 0.000 56.075 56.048 0.046 0.000 1.023 146 H CB 0.000 29.763 29.762 0.002 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496