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 1bab_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 0.000 176.094 176.094 0.000 0.000 1.182 1 V CA 0.000 62.289 62.300 -0.018 0.000 1.235 1 V CB 0.000 31.797 31.823 -0.043 0.000 1.184 2 H N 3.302 122.344 119.070 -0.047 0.000 2.761 2 H HA 0.676 5.233 4.556 0.002 0.000 0.284 2 H C -1.392 173.907 175.328 -0.047 0.000 1.105 2 H CA -0.142 55.881 56.048 -0.043 0.000 1.352 2 H CB 0.858 30.600 29.762 -0.033 0.000 1.423 2 H HN 0.650 nan 8.280 nan 0.000 0.464 3 L N 4.108 125.030 121.223 -0.502 0.000 2.354 3 L HA 0.235 4.577 4.340 0.003 0.000 0.269 3 L C 0.838 177.388 176.870 -0.533 0.000 1.005 3 L CA -0.990 53.605 54.840 -0.409 0.000 0.819 3 L CB 2.231 44.142 42.059 -0.247 0.000 1.311 3 L HN 0.612 nan 8.230 nan 0.000 0.423 4 T N -1.734 112.608 114.554 -0.354 0.000 2.813 4 T HA 0.200 4.552 4.350 0.003 0.000 0.297 4 T C -1.991 172.611 174.700 -0.164 0.000 1.036 4 T CA -1.425 60.538 62.100 -0.229 0.000 1.044 4 T CB 0.951 69.754 68.868 -0.109 0.000 0.993 4 T HN 0.342 nan 8.240 nan 0.000 0.535 5 P HA -0.084 nan 4.420 nan 0.000 0.217 5 P C 1.178 178.432 177.300 -0.077 0.000 1.148 5 P CA 1.021 64.070 63.100 -0.084 0.000 0.828 5 P CB 0.042 31.710 31.700 -0.054 0.000 0.783 6 E N -0.246 119.912 120.200 -0.070 0.000 2.072 6 E HA -0.156 4.196 4.350 0.003 0.000 0.191 6 E C 1.946 178.504 176.600 -0.070 0.000 0.985 6 E CA 1.152 57.518 56.400 -0.057 0.000 0.801 6 E CB -0.864 28.808 29.700 -0.046 0.000 0.750 6 E HN 0.410 nan 8.360 nan 0.000 0.452 7 E N 0.828 120.973 120.200 -0.093 0.000 2.047 7 E HA -0.142 4.210 4.350 0.003 0.000 0.191 7 E C 1.931 178.453 176.600 -0.129 0.000 0.987 7 E CA 0.980 57.314 56.400 -0.110 0.000 0.799 7 E CB -0.064 29.560 29.700 -0.127 0.000 0.752 7 E HN 0.179 nan 8.360 nan 0.000 0.449 8 K N 0.702 121.019 120.400 -0.138 0.000 2.032 8 K HA -0.146 4.176 4.320 0.003 0.000 0.209 8 K C 2.466 179.003 176.600 -0.104 0.000 1.048 8 K CA 1.721 57.923 56.287 -0.141 0.000 0.927 8 K CB -0.304 32.118 32.500 -0.130 0.000 0.712 8 K HN 0.106 nan 8.250 nan 0.000 0.441 9 S N 1.127 116.782 115.700 -0.074 0.000 2.402 9 S HA -0.069 4.403 4.470 0.003 0.000 0.229 9 S C 2.303 176.888 174.600 -0.025 0.000 1.021 9 S CA 0.867 59.041 58.200 -0.043 0.000 0.974 9 S CB -0.249 62.931 63.200 -0.034 0.000 0.800 9 S HN 0.330 nan 8.310 nan 0.000 0.484 10 A N 1.755 124.554 122.820 -0.035 0.000 1.873 10 A HA 0.086 4.408 4.320 0.003 0.000 0.215 10 A C 2.407 180.015 177.584 0.040 0.000 1.186 10 A CA 1.516 53.552 52.037 -0.003 0.000 0.616 10 A CB -1.140 17.849 19.000 -0.018 0.000 0.823 10 A HN 0.402 nan 8.150 nan 0.000 0.442 11 V N 0.061 119.942 119.914 -0.054 0.000 2.233 11 V HA -0.266 3.856 4.120 0.003 0.000 0.247 11 V C 2.808 178.947 176.094 0.075 0.000 1.050 11 V CA 2.633 64.847 62.300 -0.144 0.000 1.010 11 V CB -1.351 30.203 31.823 -0.448 0.000 0.637 11 V HN 0.643 nan 8.190 nan 0.000 0.444 12 T N 0.336 114.901 114.554 0.019 0.000 2.788 12 T HA -0.170 4.182 4.350 0.003 0.000 0.268 12 T C 2.022 176.808 174.700 0.143 0.000 1.044 12 T CA 1.537 63.688 62.100 0.085 0.000 1.139 12 T CB -0.501 68.375 68.868 0.012 0.000 0.867 12 T HN 0.569 nan 8.240 nan 0.000 0.454 13 A N 1.529 124.404 122.820 0.092 0.000 1.858 13 A HA 0.018 4.340 4.320 0.003 0.000 0.216 13 A C 2.327 179.955 177.584 0.073 0.000 1.190 13 A CA 1.127 53.206 52.037 0.070 0.000 0.617 13 A CB -0.961 18.060 19.000 0.035 0.000 0.827 13 A HN 0.436 nan 8.150 nan 0.000 0.443 14 L N -1.399 119.874 121.223 0.084 0.000 2.046 14 L HA -0.175 4.167 4.340 0.003 0.000 0.208 14 L C 2.497 179.402 176.870 0.059 0.000 1.077 14 L CA 1.641 56.446 54.840 -0.059 0.000 0.747 14 L CB -0.465 41.573 42.059 -0.034 0.000 0.896 14 L HN 0.795 nan 8.230 nan 0.000 0.432 15 W N 0.781 122.139 121.300 0.097 0.000 2.374 15 W HA -0.160 4.502 4.660 0.003 0.000 0.288 15 W C 1.880 178.465 176.519 0.110 0.000 1.218 15 W CA 1.298 58.733 57.345 0.151 0.000 1.245 15 W CB -0.219 29.360 29.460 0.199 0.000 1.126 15 W HN 0.265 nan 8.180 nan 0.000 0.545 16 G N 0.613 109.518 108.800 0.175 0.000 2.470 16 G HA2 -0.270 3.691 3.960 0.003 0.000 0.220 16 G HA3 -0.270 3.691 3.960 0.003 0.000 0.220 16 G C 1.441 176.356 174.900 0.025 0.000 1.121 16 G CA 0.624 45.775 45.100 0.085 0.000 0.766 16 G HN 0.271 nan 8.290 nan 0.000 0.553 17 K N -0.188 120.231 120.400 0.032 0.000 2.404 17 K HA 0.237 4.559 4.320 0.003 0.000 0.194 17 K C 0.060 176.723 176.600 0.106 0.000 1.023 17 K CA -0.292 56.058 56.287 0.105 0.000 1.094 17 K CB 1.021 33.667 32.500 0.244 0.000 0.841 17 K HN 0.122 nan 8.250 nan 0.000 0.523 18 V N 2.718 122.576 119.914 -0.093 0.000 2.583 18 V HA 0.029 4.151 4.120 0.003 0.000 0.287 18 V C 0.161 176.104 176.094 -0.252 0.000 1.051 18 V CA -0.821 61.328 62.300 -0.252 0.000 1.010 18 V CB 1.140 32.460 31.823 -0.839 0.000 0.988 18 V HN 0.236 nan 8.190 nan 0.000 0.478 19 N N 4.282 122.872 118.700 -0.183 0.000 2.469 19 N HA 0.137 4.879 4.740 0.003 0.000 0.239 19 N C 0.703 176.117 175.510 -0.160 0.000 1.053 19 N CA -0.059 52.914 53.050 -0.128 0.000 0.937 19 N CB 1.543 39.986 38.487 -0.074 0.000 1.163 19 N HN 0.368 nan 8.380 nan 0.000 0.509 20 V N 3.059 122.886 119.914 -0.144 0.000 2.332 20 V HA -0.228 3.894 4.120 0.003 0.000 0.248 20 V C 1.456 177.530 176.094 -0.035 0.000 1.055 20 V CA 1.721 63.971 62.300 -0.083 0.000 1.038 20 V CB -0.329 31.518 31.823 0.040 0.000 0.651 20 V HN 0.569 nan 8.190 nan 0.000 0.450 21 D N -0.564 119.821 120.400 -0.024 0.000 2.117 21 D HA -0.157 4.485 4.640 0.003 0.000 0.198 21 D C 2.199 178.480 176.300 -0.031 0.000 0.982 21 D CA 1.415 55.407 54.000 -0.014 0.000 0.828 21 D CB -0.133 40.662 40.800 -0.007 0.000 0.967 21 D HN 0.622 nan 8.370 nan 0.000 0.464 22 E N 0.469 120.642 120.200 -0.044 0.000 2.028 22 E HA -0.134 4.218 4.350 0.003 0.000 0.191 22 E C 2.041 178.603 176.600 -0.062 0.000 0.988 22 E CA 0.886 57.264 56.400 -0.036 0.000 0.799 22 E CB 0.092 29.782 29.700 -0.016 0.000 0.755 22 E HN -0.008 nan 8.360 nan 0.000 0.447 23 V N 0.990 120.823 119.914 -0.135 0.000 2.407 23 V HA -0.198 3.924 4.120 0.003 0.000 0.248 23 V C 2.411 178.424 176.094 -0.135 0.000 1.055 23 V CA 1.849 64.011 62.300 -0.230 0.000 1.049 23 V CB -0.921 30.690 31.823 -0.353 0.000 0.662 23 V HN 0.522 nan 8.190 nan 0.000 0.455 24 G N 0.182 108.935 108.800 -0.078 0.000 2.433 24 G HA2 -0.174 3.788 3.960 0.003 0.000 0.216 24 G HA3 -0.174 3.788 3.960 0.003 0.000 0.216 24 G C 1.648 176.522 174.900 -0.043 0.000 1.186 24 G CA 0.945 46.019 45.100 -0.043 0.000 0.779 24 G HN 0.573 nan 8.290 nan 0.000 0.543 25 G N 0.104 108.883 108.800 -0.036 0.000 2.418 25 G HA2 -0.153 3.809 3.960 0.003 0.000 0.217 25 G HA3 -0.153 3.809 3.960 0.003 0.000 0.217 25 G C 1.653 176.534 174.900 -0.032 0.000 1.158 25 G CA 1.110 46.194 45.100 -0.027 0.000 0.771 25 G HN 0.380 nan 8.290 nan 0.000 0.545 26 E N 0.624 120.801 120.200 -0.039 0.000 2.072 26 E HA -0.054 4.297 4.350 0.003 0.000 0.191 26 E C 2.946 179.515 176.600 -0.050 0.000 0.985 26 E CA 1.024 57.404 56.400 -0.034 0.000 0.801 26 E CB -0.252 29.434 29.700 -0.024 0.000 0.750 26 E HN 0.322 nan 8.360 nan 0.000 0.452 27 A N 0.922 123.700 122.820 -0.070 0.000 1.898 27 A HA -0.146 4.176 4.320 0.003 0.000 0.216 27 A C 2.225 179.784 177.584 -0.040 0.000 1.181 27 A CA 1.061 53.058 52.037 -0.067 0.000 0.620 27 A CB -0.597 18.348 19.000 -0.092 0.000 0.819 27 A HN 0.256 nan 8.150 nan 0.000 0.442 28 L N 0.024 121.225 121.223 -0.037 0.000 2.056 28 L HA 0.003 4.344 4.340 0.003 0.000 0.207 28 L C 2.469 179.313 176.870 -0.043 0.000 1.078 28 L CA 2.154 56.977 54.840 -0.029 0.000 0.749 28 L CB -0.931 41.115 42.059 -0.023 0.000 0.901 28 L HN 0.327 nan 8.230 nan 0.000 0.433 29 G N -0.936 107.839 108.800 -0.041 0.000 2.446 29 G HA2 -0.278 3.684 3.960 0.003 0.000 0.217 29 G HA3 -0.278 3.684 3.960 0.003 0.000 0.217 29 G C 1.770 176.641 174.900 -0.050 0.000 1.168 29 G CA 0.798 45.873 45.100 -0.041 0.000 0.771 29 G HN 0.355 nan 8.290 nan 0.000 0.551 30 R N -0.597 119.872 120.500 -0.052 0.000 2.120 30 R HA 0.024 4.365 4.340 0.003 0.000 0.234 30 R C 2.496 178.754 176.300 -0.070 0.000 1.123 30 R CA 0.949 57.006 56.100 -0.072 0.000 0.975 30 R CB -0.434 29.822 30.300 -0.074 0.000 0.866 30 R HN 0.385 nan 8.270 nan 0.000 0.446 31 L N 0.765 121.978 121.223 -0.018 0.000 2.012 31 L HA -0.179 4.163 4.340 0.003 0.000 0.210 31 L C 1.767 178.629 176.870 -0.013 0.000 1.073 31 L CA 1.717 56.584 54.840 0.045 0.000 0.748 31 L CB -0.323 41.775 42.059 0.065 0.000 0.891 31 L HN 0.059 nan 8.230 nan 0.000 0.431 32 L N -1.392 119.811 121.223 -0.033 0.000 2.201 32 L HA -0.109 4.233 4.340 0.003 0.000 0.212 32 L C 2.329 179.153 176.870 -0.076 0.000 1.105 32 L CA 1.140 55.958 54.840 -0.036 0.000 0.775 32 L CB -0.806 41.237 42.059 -0.027 0.000 0.913 32 L HN 0.119 nan 8.230 nan 0.000 0.440 33 V N -1.967 117.887 119.914 -0.101 0.000 2.379 33 V HA -0.120 4.002 4.120 0.003 0.000 0.243 33 V C 2.243 178.214 176.094 -0.206 0.000 1.035 33 V CA 1.005 63.233 62.300 -0.119 0.000 1.035 33 V CB 0.049 31.811 31.823 -0.103 0.000 0.673 33 V HN 0.173 nan 8.190 nan 0.000 0.457 34 V N -1.475 118.248 119.914 -0.318 0.000 2.488 34 V HA -0.085 4.037 4.120 0.003 0.000 0.246 34 V C 0.677 176.248 176.094 -0.872 0.000 1.046 34 V CA 1.253 63.193 62.300 -0.600 0.000 1.053 34 V CB -0.501 30.887 31.823 -0.725 0.000 0.679 34 V HN 0.587 nan 8.190 nan 0.000 0.458 35 Y N -0.059 119.995 120.300 -0.410 0.000 2.748 35 Y HA 0.407 4.969 4.550 0.019 0.000 0.359 35 Y C -1.874 173.525 175.900 -0.835 0.000 1.030 35 Y CA -3.127 54.369 58.100 -1.006 0.000 1.169 35 Y CB 0.537 38.339 38.460 -1.097 0.000 1.127 35 Y HN 0.157 nan 8.280 nan 0.000 0.644 36 P HA -0.168 nan 4.420 nan 0.000 0.223 36 P C 1.182 178.512 177.300 0.050 0.000 1.144 36 P CA 1.373 64.437 63.100 -0.060 0.000 0.783 36 P CB -0.099 31.631 31.700 0.050 0.000 0.771 37 W N 0.511 121.867 121.300 0.094 0.000 2.525 37 W HA -0.072 4.581 4.660 -0.011 0.000 0.259 37 W C 1.530 178.080 176.519 0.051 0.000 1.253 37 W CA 1.347 58.718 57.345 0.043 0.000 1.262 37 W CB -2.428 27.051 29.460 0.030 0.000 1.122 37 W HN -0.055 nan 8.180 nan 0.000 0.607 38 T N -1.553 112.950 114.554 -0.085 0.000 3.051 38 T HA -0.139 4.213 4.350 0.003 0.000 0.269 38 T C 1.480 176.347 174.700 0.280 0.000 1.127 38 T CA 1.316 63.495 62.100 0.130 0.000 1.107 38 T CB -0.497 68.421 68.868 0.085 0.000 0.898 38 T HN 0.465 nan 8.240 nan 0.000 0.517 39 Q N 1.002 120.902 119.800 0.166 0.000 2.437 39 Q HA -0.051 4.291 4.340 0.003 0.000 0.210 39 Q C 2.518 178.544 176.000 0.044 0.000 0.972 39 Q CA 0.831 56.760 55.803 0.210 0.000 0.903 39 Q CB -0.301 28.504 28.738 0.112 0.000 0.967 39 Q HN 0.752 nan 8.270 nan 0.000 0.486 40 R N 0.071 120.479 120.500 -0.153 0.000 2.170 40 R HA -0.165 4.177 4.340 0.003 0.000 0.242 40 R C 0.943 176.885 176.300 -0.597 0.000 1.145 40 R CA 1.542 57.403 56.100 -0.398 0.000 0.984 40 R CB -0.406 29.577 30.300 -0.529 0.000 0.869 40 R HN 0.200 nan 8.270 nan 0.000 0.455 41 F N -0.409 119.269 119.950 -0.453 0.000 2.754 41 F HA 0.223 4.748 4.527 -0.003 0.000 0.297 41 F C 0.660 175.869 175.800 -0.985 0.000 1.122 41 F CA 0.058 57.584 58.000 -0.791 0.000 1.400 41 F CB 0.268 38.495 39.000 -1.288 0.000 1.117 41 F HN -0.111 nan 8.300 nan 0.000 0.587 42 F N 0.199 120.017 119.950 -0.219 0.000 2.708 42 F HA 0.178 4.705 4.527 0.000 0.000 0.300 42 F C 1.751 177.375 175.800 -0.293 0.000 1.118 42 F CA -0.843 56.818 58.000 -0.564 0.000 1.307 42 F CB -0.886 37.684 39.000 -0.717 0.000 0.986 42 F HN 0.063 nan 8.300 nan 0.000 0.522 43 E N -0.292 119.879 120.200 -0.049 0.000 2.265 43 E HA -0.191 4.161 4.350 0.003 0.000 0.196 43 E C 1.785 178.442 176.600 0.096 0.000 0.996 43 E CA 1.478 57.894 56.400 0.028 0.000 0.832 43 E CB -0.441 29.260 29.700 0.001 0.000 0.756 43 E HN 0.408 nan 8.360 nan 0.000 0.491 44 S N -0.061 115.716 115.700 0.129 0.000 2.607 44 S HA 0.001 4.473 4.470 0.003 0.000 0.224 44 S C 1.245 176.080 174.600 0.391 0.000 0.969 44 S CA -0.134 58.200 58.200 0.223 0.000 0.927 44 S CB -0.324 63.002 63.200 0.211 0.000 0.772 44 S HN 0.125 nan 8.310 nan 0.000 0.533 45 F N 2.620 122.635 119.950 0.109 0.000 2.780 45 F HA 0.413 4.943 4.527 0.005 0.000 0.299 45 F C 1.919 177.754 175.800 0.059 0.000 1.146 45 F CA -0.403 57.651 58.000 0.090 0.000 1.428 45 F CB -0.701 38.364 39.000 0.108 0.000 1.115 45 F HN 0.500 nan 8.300 nan 0.000 0.583 46 G N -0.019 108.921 108.800 0.232 0.000 2.475 46 G HA2 -0.238 3.724 3.960 0.003 0.000 0.223 46 G HA3 -0.238 3.724 3.960 0.003 0.000 0.223 46 G C -0.808 174.161 174.900 0.115 0.000 1.201 46 G CA -0.410 44.771 45.100 0.134 0.000 0.962 46 G HN 0.116 nan 8.290 nan 0.000 0.586 47 D N 1.246 121.696 120.400 0.083 0.000 2.363 47 D HA 0.421 5.063 4.640 0.003 0.000 0.263 47 D C 1.182 177.523 176.300 0.068 0.000 1.258 47 D CA 0.231 54.269 54.000 0.063 0.000 0.907 47 D CB 0.094 40.919 40.800 0.042 0.000 1.107 47 D HN 0.455 nan 8.370 nan 0.000 0.495 48 L N 3.057 124.319 121.223 0.064 0.000 3.267 48 L HA 0.068 4.410 4.340 0.003 0.000 0.289 48 L C 1.941 178.832 176.870 0.036 0.000 1.260 48 L CA -0.179 54.695 54.840 0.056 0.000 1.034 48 L CB 0.194 42.298 42.059 0.074 0.000 1.413 48 L HN 0.345 nan 8.230 nan 0.000 0.594 49 S N -0.710 115.008 115.700 0.030 0.000 2.399 49 S HA -0.070 4.402 4.470 0.003 0.000 0.231 49 S C 1.037 175.645 174.600 0.013 0.000 1.022 49 S CA 1.213 59.426 58.200 0.022 0.000 0.983 49 S CB -0.318 62.894 63.200 0.020 0.000 0.803 49 S HN 0.527 nan 8.310 nan 0.000 0.480 50 T N -3.920 110.640 114.554 0.009 0.000 2.841 50 T HA 0.590 4.942 4.350 0.003 0.000 0.296 50 T C -2.797 171.899 174.700 -0.006 0.000 1.166 50 T CA -1.578 60.522 62.100 0.000 0.000 1.007 50 T CB 1.261 70.129 68.868 -0.001 0.000 1.253 50 T HN -0.196 nan 8.240 nan 0.000 0.511 51 P HA -0.043 nan 4.420 nan 0.000 0.215 51 P C 1.045 178.334 177.300 -0.019 0.000 1.157 51 P CA 1.059 64.144 63.100 -0.025 0.000 0.868 51 P CB 0.001 31.680 31.700 -0.034 0.000 0.788 52 D N -0.798 119.593 120.400 -0.015 0.000 2.117 52 D HA -0.124 4.518 4.640 0.003 0.000 0.197 52 D C 1.986 178.283 176.300 -0.006 0.000 0.987 52 D CA 1.584 55.577 54.000 -0.012 0.000 0.829 52 D CB -0.609 40.185 40.800 -0.011 0.000 0.961 52 D HN 0.052 nan 8.370 nan 0.000 0.460 53 A N 0.656 123.476 122.820 -0.000 0.000 1.933 53 A HA -0.124 4.198 4.320 0.003 0.000 0.218 53 A C 2.559 180.151 177.584 0.013 0.000 1.175 53 A CA 1.165 53.208 52.037 0.009 0.000 0.628 53 A CB -0.645 18.364 19.000 0.015 0.000 0.814 53 A HN 0.141 nan 8.150 nan 0.000 0.444 54 V N 0.015 119.934 119.914 0.008 0.000 2.270 54 V HA -0.267 3.855 4.120 0.003 0.000 0.245 54 V C 2.634 178.728 176.094 0.001 0.000 1.043 54 V CA 1.957 64.263 62.300 0.010 0.000 1.014 54 V CB -0.708 31.113 31.823 -0.003 0.000 0.645 54 V HN 0.497 nan 8.190 nan 0.000 0.447 55 M N 0.655 120.249 119.600 -0.010 0.000 2.279 55 M HA -0.040 4.442 4.480 0.003 0.000 0.264 55 M C 2.076 178.370 176.300 -0.011 0.000 1.062 55 M CA 1.867 57.158 55.300 -0.014 0.000 1.099 55 M CB -1.579 31.010 32.600 -0.020 0.000 1.394 55 M HN 0.462 nan 8.290 nan 0.000 0.426 56 G N -0.150 108.646 108.800 -0.007 0.000 3.042 56 G HA2 -0.071 3.891 3.960 0.003 0.000 0.212 56 G HA3 -0.071 3.891 3.960 0.003 0.000 0.212 56 G C 0.623 175.519 174.900 -0.007 0.000 1.166 56 G CA -0.264 44.831 45.100 -0.008 0.000 0.767 56 G HN 0.380 nan 8.290 nan 0.000 0.546 57 N N 1.565 120.265 118.700 0.000 0.000 2.452 57 N HA 0.085 4.826 4.740 0.003 0.000 0.266 57 N C -1.112 174.381 175.510 -0.028 0.000 1.175 57 N CA -1.429 51.621 53.050 0.001 0.000 0.945 57 N CB 2.131 40.641 38.487 0.037 0.000 1.063 57 N HN -0.001 nan 8.380 nan 0.000 0.472 58 P HA -0.086 nan 4.420 nan 0.000 0.223 58 P C 0.597 177.820 177.300 -0.129 0.000 1.151 58 P CA 1.138 64.198 63.100 -0.068 0.000 0.787 58 P CB 0.584 32.251 31.700 -0.055 0.000 0.788 59 K N -0.283 119.988 120.400 -0.214 0.000 2.103 59 K HA -0.017 4.305 4.320 0.003 0.000 0.204 59 K C 2.146 178.457 176.600 -0.482 0.000 1.052 59 K CA 0.721 56.691 56.287 -0.529 0.000 0.945 59 K CB -0.854 31.128 32.500 -0.863 0.000 0.722 59 K HN -0.091 nan 8.250 nan 0.000 0.443 60 V N 1.644 121.475 119.914 -0.138 0.000 2.261 60 V HA -0.308 3.814 4.120 0.003 0.000 0.246 60 V C 1.867 177.970 176.094 0.015 0.000 1.047 60 V CA 1.827 64.162 62.300 0.059 0.000 1.015 60 V CB -0.365 31.495 31.823 0.062 0.000 0.642 60 V HN 0.292 nan 8.190 nan 0.000 0.446 61 K N 0.488 120.874 120.400 -0.024 0.000 2.063 61 K HA -0.159 4.163 4.320 0.003 0.000 0.208 61 K C 2.271 178.863 176.600 -0.014 0.000 1.048 61 K CA 1.602 57.877 56.287 -0.020 0.000 0.928 61 K CB -0.488 31.996 32.500 -0.027 0.000 0.713 61 K HN 0.480 nan 8.250 nan 0.000 0.442 62 A N 0.883 123.682 122.820 -0.036 0.000 1.930 62 A HA -0.207 4.115 4.320 0.003 0.000 0.217 62 A C 1.970 179.583 177.584 0.048 0.000 1.175 62 A CA 1.706 53.734 52.037 -0.014 0.000 0.627 62 A CB -0.660 18.306 19.000 -0.057 0.000 0.815 62 A HN 0.351 nan 8.150 nan 0.000 0.443 63 H N -0.328 118.733 119.070 -0.016 0.000 2.357 63 H HA 0.017 4.574 4.556 0.002 0.000 0.301 63 H C 2.193 177.574 175.328 0.087 0.000 1.082 63 H CA 1.635 57.745 56.048 0.104 0.000 1.342 63 H CB -0.551 29.381 29.762 0.283 0.000 1.389 63 H HN 0.339 nan 8.280 nan 0.000 0.511 64 G N 0.502 109.306 108.800 0.007 0.000 2.440 64 G HA2 -0.278 3.684 3.960 0.003 0.000 0.218 64 G HA3 -0.278 3.684 3.960 0.003 0.000 0.218 64 G C 1.586 176.463 174.900 -0.039 0.000 1.154 64 G CA 0.900 45.975 45.100 -0.042 0.000 0.767 64 G HN 0.406 nan 8.290 nan 0.000 0.552 65 K N 0.261 120.653 120.400 -0.015 0.000 2.057 65 K HA -0.050 4.272 4.320 0.003 0.000 0.207 65 K C 2.414 179.027 176.600 0.021 0.000 1.049 65 K CA 1.247 57.541 56.287 0.010 0.000 0.931 65 K CB -0.141 32.368 32.500 0.015 0.000 0.714 65 K HN 0.278 nan 8.250 nan 0.000 0.440 66 K N 1.213 121.607 120.400 -0.010 0.000 2.026 66 K HA -0.125 4.197 4.320 0.003 0.000 0.208 66 K C 2.056 178.658 176.600 0.004 0.000 1.048 66 K CA 1.200 57.490 56.287 0.005 0.000 0.929 66 K CB 0.008 32.510 32.500 0.003 0.000 0.713 66 K HN -0.080 nan 8.250 nan 0.000 0.439 67 V N 1.808 121.660 119.914 -0.104 0.000 2.261 67 V HA -0.256 3.866 4.120 0.003 0.000 0.246 67 V C 2.388 178.540 176.094 0.096 0.000 1.047 67 V CA 1.381 63.663 62.300 -0.030 0.000 1.015 67 V CB -0.353 31.397 31.823 -0.121 0.000 0.642 67 V HN 0.416 nan 8.190 nan 0.000 0.446 68 L N 0.469 121.744 121.223 0.086 0.000 2.217 68 L HA -0.036 4.306 4.340 0.003 0.000 0.211 68 L C 2.480 179.531 176.870 0.302 0.000 1.107 68 L CA 1.960 56.920 54.840 0.200 0.000 0.783 68 L CB -1.553 40.588 42.059 0.136 0.000 0.919 68 L HN 0.480 nan 8.230 nan 0.000 0.442 69 G N -0.666 108.259 108.800 0.207 0.000 2.408 69 G HA2 -0.222 3.740 3.960 0.003 0.000 0.217 69 G HA3 -0.222 3.740 3.960 0.003 0.000 0.217 69 G C 1.728 176.762 174.900 0.223 0.000 1.150 69 G CA 0.794 46.020 45.100 0.210 0.000 0.776 69 G HN 0.481 nan 8.290 nan 0.000 0.542 70 A N 0.454 123.406 122.820 0.220 0.000 1.898 70 A HA 0.093 4.415 4.320 0.003 0.000 0.216 70 A C 2.148 179.932 177.584 0.333 0.000 1.181 70 A CA 1.494 53.677 52.037 0.243 0.000 0.620 70 A CB -0.565 18.599 19.000 0.273 0.000 0.819 70 A HN 0.401 nan 8.150 nan 0.000 0.442 71 F N 0.892 120.954 119.950 0.187 0.000 2.095 71 F HA -0.190 4.337 4.527 0.000 0.000 0.298 71 F C 2.698 178.524 175.800 0.044 0.000 1.104 71 F CA 1.952 60.031 58.000 0.131 0.000 1.232 71 F CB -0.482 38.545 39.000 0.045 0.000 0.987 71 F HN 0.232 nan 8.300 nan 0.000 0.475 72 S N 0.065 115.951 115.700 0.311 0.000 2.359 72 S HA -0.235 4.237 4.470 0.003 0.000 0.224 72 S C 1.788 176.394 174.600 0.009 0.000 1.035 72 S CA 1.941 60.266 58.200 0.208 0.000 1.018 72 S CB -0.649 62.901 63.200 0.584 0.000 0.876 72 S HN 0.527 nan 8.310 nan 0.000 0.448 73 D N 0.560 120.998 120.400 0.064 0.000 2.178 73 D HA -0.010 4.632 4.640 0.003 0.000 0.201 73 D C 2.066 178.330 176.300 -0.061 0.000 0.980 73 D CA 1.165 55.170 54.000 0.009 0.000 0.842 73 D CB -1.034 39.789 40.800 0.039 0.000 0.948 73 D HN 0.546 nan 8.370 nan 0.000 0.472 74 G N 0.614 109.356 108.800 -0.096 0.000 2.448 74 G HA2 -0.198 3.764 3.960 0.003 0.000 0.219 74 G HA3 -0.198 3.764 3.960 0.003 0.000 0.219 74 G C 1.486 176.253 174.900 -0.222 0.000 1.127 74 G CA 0.132 45.156 45.100 -0.127 0.000 0.766 74 G HN 0.171 nan 8.290 nan 0.000 0.552 75 L N 1.021 122.019 121.223 -0.375 0.000 2.265 75 L HA 0.144 4.486 4.340 0.003 0.000 0.215 75 L C 2.931 179.602 176.870 -0.332 0.000 1.117 75 L CA 1.166 55.749 54.840 -0.429 0.000 0.782 75 L CB -0.618 41.094 42.059 -0.579 0.000 0.914 75 L HN 0.291 nan 8.230 nan 0.000 0.441 76 A N -2.305 120.294 122.820 -0.367 0.000 2.208 76 A HA -0.031 4.291 4.320 0.003 0.000 0.209 76 A C 0.763 177.891 177.584 -0.760 0.000 1.161 76 A CA 0.415 52.144 52.037 -0.512 0.000 0.782 76 A CB -0.680 17.975 19.000 -0.575 0.000 0.816 76 A HN 0.574 nan 8.150 nan 0.000 0.477 77 H N -1.189 117.785 119.070 -0.160 0.000 2.587 77 H HA 0.287 4.844 4.556 0.002 0.000 0.245 77 H C 0.721 175.968 175.328 -0.137 0.000 1.238 77 H CA -0.621 55.339 56.048 -0.146 0.000 0.963 77 H CB 0.506 30.161 29.762 -0.178 0.000 1.904 77 H HN 0.159 nan 8.280 nan 0.000 0.584 78 L N 0.685 121.846 121.223 -0.103 0.000 2.189 78 L HA -0.172 4.170 4.340 0.003 0.000 0.214 78 L C 1.304 178.137 176.870 -0.063 0.000 1.097 78 L CA 1.602 56.377 54.840 -0.108 0.000 0.764 78 L CB -0.329 41.635 42.059 -0.160 0.000 0.900 78 L HN 0.464 nan 8.230 nan 0.000 0.436 79 D N -1.276 119.098 120.400 -0.043 0.000 2.269 79 D HA -0.083 4.558 4.640 0.003 0.000 0.208 79 D C 0.921 177.212 176.300 -0.015 0.000 0.963 79 D CA 0.691 54.678 54.000 -0.023 0.000 0.864 79 D CB -0.001 40.789 40.800 -0.017 0.000 0.936 79 D HN 0.232 nan 8.370 nan 0.000 0.505 80 N N -0.003 118.693 118.700 -0.008 0.000 2.672 80 N HA 0.132 4.874 4.740 0.003 0.000 0.295 80 N C 0.690 176.180 175.510 -0.033 0.000 1.924 80 N CA -0.041 52.992 53.050 -0.028 0.000 0.851 80 N CB 0.049 38.510 38.487 -0.043 0.000 1.281 80 N HN -0.095 nan 8.380 nan 0.000 0.494 81 L N 0.071 121.293 121.223 -0.002 0.000 2.093 81 L HA -0.072 4.270 4.340 0.003 0.000 0.208 81 L C 2.075 179.003 176.870 0.097 0.000 1.085 81 L CA 1.023 55.914 54.840 0.084 0.000 0.755 81 L CB -0.137 41.986 42.059 0.107 0.000 0.904 81 L HN 0.328 nan 8.230 nan 0.000 0.435 82 K N 0.102 120.503 120.400 0.001 0.000 2.026 82 K HA -0.133 4.189 4.320 0.003 0.000 0.208 82 K C 2.149 178.751 176.600 0.002 0.000 1.048 82 K CA 1.425 57.693 56.287 -0.032 0.000 0.929 82 K CB -0.485 31.884 32.500 -0.218 0.000 0.713 82 K HN 0.401 nan 8.250 nan 0.000 0.439 83 G N 0.424 109.196 108.800 -0.046 0.000 2.402 83 G HA2 -0.219 3.743 3.960 0.003 0.000 0.216 83 G HA3 -0.219 3.743 3.960 0.003 0.000 0.216 83 G C 1.474 176.297 174.900 -0.127 0.000 1.162 83 G CA 1.173 46.234 45.100 -0.066 0.000 0.777 83 G HN 0.217 nan 8.290 nan 0.000 0.539 84 T N 0.728 115.150 114.554 -0.219 0.000 2.788 84 T HA -0.053 4.299 4.350 0.003 0.000 0.268 84 T C 1.525 175.914 174.700 -0.519 0.000 1.044 84 T CA 0.844 62.678 62.100 -0.443 0.000 1.139 84 T CB -0.236 68.272 68.868 -0.600 0.000 0.867 84 T HN 0.230 nan 8.240 nan 0.000 0.454 85 F N 0.455 120.364 119.950 -0.069 0.000 2.664 85 F HA 0.547 5.079 4.527 0.009 0.000 0.303 85 F C 1.946 177.742 175.800 -0.008 0.000 1.092 85 F CA -0.906 57.062 58.000 -0.052 0.000 1.305 85 F CB -0.514 38.432 39.000 -0.090 0.000 1.054 85 F HN 0.068 nan 8.300 nan 0.000 0.565 86 A N 0.064 122.954 122.820 0.117 0.000 1.873 86 A HA -0.214 4.108 4.320 0.003 0.000 0.218 86 A C 2.315 179.960 177.584 0.102 0.000 1.193 86 A CA 2.655 54.765 52.037 0.122 0.000 0.629 86 A CB -1.161 17.886 19.000 0.080 0.000 0.826 86 A HN 0.308 nan 8.150 nan 0.000 0.447 87 T N 0.288 114.882 114.554 0.065 0.000 2.788 87 T HA -0.059 4.293 4.350 0.003 0.000 0.268 87 T C 1.804 176.567 174.700 0.104 0.000 1.044 87 T CA 1.362 63.497 62.100 0.059 0.000 1.139 87 T CB -0.341 68.544 68.868 0.029 0.000 0.867 87 T HN 0.334 nan 8.240 nan 0.000 0.454 88 L N 0.802 122.120 121.223 0.158 0.000 2.141 88 L HA -0.088 4.254 4.340 0.003 0.000 0.209 88 L C 2.880 179.933 176.870 0.305 0.000 1.094 88 L CA 0.908 55.904 54.840 0.261 0.000 0.763 88 L CB -0.483 41.764 42.059 0.313 0.000 0.908 88 L HN 0.300 nan 8.230 nan 0.000 0.437 89 S N -0.059 115.766 115.700 0.208 0.000 2.348 89 S HA -0.225 4.247 4.470 0.003 0.000 0.221 89 S C 1.798 176.474 174.600 0.127 0.000 1.033 89 S CA 1.592 59.920 58.200 0.213 0.000 1.010 89 S CB -0.106 63.230 63.200 0.226 0.000 0.891 89 S HN 0.447 nan 8.310 nan 0.000 0.442 90 E N 0.391 120.637 120.200 0.076 0.000 2.085 90 E HA -0.180 4.172 4.350 0.003 0.000 0.194 90 E C 2.125 178.709 176.600 -0.027 0.000 0.994 90 E CA 1.388 57.788 56.400 0.001 0.000 0.801 90 E CB -0.352 29.353 29.700 0.008 0.000 0.743 90 E HN 0.450 nan 8.360 nan 0.000 0.453 91 L N 0.688 121.927 121.223 0.027 0.000 2.012 91 L HA -0.200 4.142 4.340 0.003 0.000 0.210 91 L C 2.025 178.837 176.870 -0.098 0.000 1.073 91 L CA 2.015 56.835 54.840 -0.034 0.000 0.748 91 L CB -0.406 41.646 42.059 -0.012 0.000 0.891 91 L HN 0.078 nan 8.230 nan 0.000 0.431 92 H N -2.066 116.996 119.070 -0.013 0.000 2.421 92 H HA -0.173 4.386 4.556 0.005 0.000 0.298 92 H C 2.344 177.603 175.328 -0.115 0.000 1.087 92 H CA 1.741 57.821 56.048 0.053 0.000 1.330 92 H CB -0.461 29.525 29.762 0.373 0.000 1.388 92 H HN 0.577 nan 8.280 nan 0.000 0.526 93 C N 0.258 119.351 119.300 -0.345 0.000 2.631 93 C HA -0.077 4.385 4.460 0.003 0.000 0.283 93 C C 2.273 177.071 174.990 -0.320 0.000 1.295 93 C CA 0.929 59.535 59.018 -0.687 0.000 1.697 93 C CB -0.431 26.608 27.740 -1.169 0.000 2.128 93 C HN 0.525 nan 8.230 nan 0.000 0.503 94 D N 0.358 120.623 120.400 -0.225 0.000 2.149 94 D HA -0.045 4.597 4.640 0.003 0.000 0.201 94 D C 2.209 178.359 176.300 -0.249 0.000 0.972 94 D CA 1.145 55.071 54.000 -0.123 0.000 0.835 94 D CB -0.243 40.549 40.800 -0.014 0.000 0.966 94 D HN 0.526 nan 8.370 nan 0.000 0.476 95 K N -0.245 119.955 120.400 -0.333 0.000 2.329 95 K HA 0.239 4.560 4.320 0.003 0.000 0.198 95 K C 2.127 178.386 176.600 -0.569 0.000 1.085 95 K CA 0.082 56.156 56.287 -0.355 0.000 0.961 95 K CB 0.401 32.803 32.500 -0.163 0.000 0.971 95 K HN 0.168 nan 8.250 nan 0.000 0.502 96 L N 0.404 121.331 121.223 -0.493 0.000 2.416 96 L HA 0.113 4.455 4.340 0.003 0.000 0.216 96 L C -0.237 176.510 176.870 -0.205 0.000 1.098 96 L CA 0.119 54.772 54.840 -0.312 0.000 0.840 96 L CB -0.513 41.387 42.059 -0.265 0.000 0.981 96 L HN 0.290 nan 8.230 nan 0.000 0.462 97 H N -0.789 118.322 119.070 0.068 0.000 2.756 97 H HA -0.099 4.458 4.556 0.001 0.000 0.315 97 H C -0.352 175.125 175.328 0.249 0.000 1.210 97 H CA 0.118 56.248 56.048 0.137 0.000 1.150 97 H CB -2.165 27.667 29.762 0.116 0.000 1.463 97 H HN 0.078 nan 8.280 nan 0.000 0.427 98 V N 1.473 121.527 119.914 0.234 0.000 2.383 98 V HA 0.054 4.175 4.120 0.003 0.000 0.275 98 V C 0.987 177.151 176.094 0.115 0.000 1.036 98 V CA -0.590 61.751 62.300 0.068 0.000 0.889 98 V CB 1.857 33.567 31.823 -0.188 0.000 0.985 98 V HN 0.299 nan 8.190 nan 0.000 0.459 99 D N 7.551 128.016 120.400 0.109 0.000 2.450 99 D HA 0.084 4.726 4.640 0.003 0.000 0.247 99 D C -1.563 174.500 176.300 -0.395 0.000 1.162 99 D CA -1.665 52.308 54.000 -0.045 0.000 0.879 99 D CB 1.825 42.651 40.800 0.043 0.000 1.163 99 D HN 0.232 nan 8.370 nan 0.000 0.472 100 P HA -0.120 nan 4.420 nan 0.000 0.228 100 P C 0.913 177.923 177.300 -0.483 0.000 1.151 100 P CA 0.665 63.310 63.100 -0.758 0.000 0.770 100 P CB 0.294 31.687 31.700 -0.513 0.000 0.786 101 E N 0.691 120.717 120.200 -0.291 0.000 2.160 101 E HA -0.212 4.140 4.350 0.003 0.000 0.195 101 E C 1.492 177.988 176.600 -0.174 0.000 0.991 101 E CA 1.610 57.917 56.400 -0.155 0.000 0.810 101 E CB -1.106 28.554 29.700 -0.066 0.000 0.742 101 E HN 0.263 nan 8.360 nan 0.000 0.466 102 N N -0.930 117.610 118.700 -0.267 0.000 2.149 102 N HA -0.144 4.598 4.740 0.003 0.000 0.188 102 N C 1.220 176.632 175.510 -0.164 0.000 1.019 102 N CA 1.400 54.321 53.050 -0.215 0.000 0.857 102 N CB -0.242 38.098 38.487 -0.245 0.000 0.997 102 N HN 0.160 nan 8.380 nan 0.000 0.426 103 F N 0.953 120.867 119.950 -0.060 0.000 2.171 103 F HA -0.009 4.521 4.527 0.005 0.000 0.300 103 F C 2.218 177.980 175.800 -0.064 0.000 1.090 103 F CA 0.793 58.744 58.000 -0.081 0.000 1.293 103 F CB -0.631 38.294 39.000 -0.125 0.000 1.013 103 F HN -0.071 nan 8.300 nan 0.000 0.486 104 R N 0.195 120.739 120.500 0.074 0.000 2.075 104 R HA -0.066 4.276 4.340 0.003 0.000 0.232 104 R C 2.250 178.541 176.300 -0.015 0.000 1.126 104 R CA 1.057 57.174 56.100 0.029 0.000 0.963 104 R CB -0.645 29.653 30.300 -0.003 0.000 0.858 104 R HN 0.276 nan 8.270 nan 0.000 0.435 105 L N 0.241 121.413 121.223 -0.084 0.000 2.017 105 L HA -0.189 4.153 4.340 0.003 0.000 0.208 105 L C 2.329 179.172 176.870 -0.045 0.000 1.073 105 L CA 0.812 55.541 54.840 -0.184 0.000 0.745 105 L CB -0.500 41.329 42.059 -0.384 0.000 0.894 105 L HN 0.199 nan 8.230 nan 0.000 0.432 106 L N 0.362 121.588 121.223 0.005 0.000 2.046 106 L HA -0.085 4.257 4.340 0.003 0.000 0.208 106 L C 2.362 179.242 176.870 0.017 0.000 1.077 106 L CA 2.133 56.994 54.840 0.034 0.000 0.747 106 L CB -1.082 41.018 42.059 0.068 0.000 0.896 106 L HN 0.140 nan 8.230 nan 0.000 0.432 107 G N -0.731 108.089 108.800 0.035 0.000 2.440 107 G HA2 -0.316 3.646 3.960 0.003 0.000 0.218 107 G HA3 -0.316 3.646 3.960 0.003 0.000 0.218 107 G C 1.443 176.376 174.900 0.055 0.000 1.154 107 G CA 0.884 46.011 45.100 0.045 0.000 0.767 107 G HN 0.460 nan 8.290 nan 0.000 0.552 108 N N 0.233 118.967 118.700 0.056 0.000 2.188 108 N HA -0.070 4.672 4.740 0.003 0.000 0.184 108 N C 2.320 177.875 175.510 0.075 0.000 1.018 108 N CA 0.885 53.982 53.050 0.078 0.000 0.858 108 N CB -0.373 38.163 38.487 0.082 0.000 0.989 108 N HN 0.194 nan 8.380 nan 0.000 0.426 109 V N 1.353 121.311 119.914 0.073 0.000 2.427 109 V HA -0.155 3.967 4.120 0.003 0.000 0.248 109 V C 2.328 178.412 176.094 -0.016 0.000 1.051 109 V CA 0.886 63.216 62.300 0.050 0.000 1.048 109 V CB -0.474 31.391 31.823 0.070 0.000 0.666 109 V HN 0.189 nan 8.190 nan 0.000 0.456 110 L N 0.033 121.234 121.223 -0.035 0.000 2.017 110 L HA -0.119 4.223 4.340 0.003 0.000 0.208 110 L C 2.371 179.184 176.870 -0.094 0.000 1.073 110 L CA 1.895 56.681 54.840 -0.090 0.000 0.745 110 L CB -0.567 41.405 42.059 -0.144 0.000 0.894 110 L HN 0.123 nan 8.230 nan 0.000 0.432 111 V N -1.118 118.784 119.914 -0.020 0.000 2.343 111 V HA -0.364 3.758 4.120 0.003 0.000 0.247 111 V C 2.654 178.665 176.094 -0.138 0.000 1.051 111 V CA 1.920 64.210 62.300 -0.016 0.000 1.036 111 V CB -0.804 31.120 31.823 0.168 0.000 0.654 111 V HN 0.652 nan 8.190 nan 0.000 0.451 112 C N -0.738 118.531 119.300 -0.052 0.000 2.429 112 C HA -0.116 4.346 4.460 0.003 0.000 0.277 112 C C 2.747 177.679 174.990 -0.097 0.000 1.262 112 C CA 0.903 59.889 59.018 -0.053 0.000 1.733 112 C CB -0.865 26.863 27.740 -0.019 0.000 2.010 112 C HN 0.449 nan 8.230 nan 0.000 0.483 113 V N 0.960 120.805 119.914 -0.115 0.000 2.343 113 V HA -0.217 3.905 4.120 0.003 0.000 0.247 113 V C 2.334 178.321 176.094 -0.178 0.000 1.051 113 V CA 1.838 64.076 62.300 -0.105 0.000 1.036 113 V CB -0.611 31.114 31.823 -0.163 0.000 0.654 113 V HN 0.554 nan 8.190 nan 0.000 0.451 114 L N 0.110 121.130 121.223 -0.339 0.000 2.046 114 L HA -0.181 4.161 4.340 0.003 0.000 0.208 114 L C 2.758 179.330 176.870 -0.496 0.000 1.077 114 L CA 1.651 56.243 54.840 -0.415 0.000 0.747 114 L CB -0.888 40.758 42.059 -0.688 0.000 0.896 114 L HN 0.366 nan 8.230 nan 0.000 0.432 115 A N -1.010 121.360 122.820 -0.750 0.000 1.902 115 A HA -0.284 4.037 4.320 0.003 0.000 0.217 115 A C 2.282 179.852 177.584 -0.022 0.000 1.181 115 A CA 1.792 53.607 52.037 -0.370 0.000 0.623 115 A CB -0.976 17.961 19.000 -0.104 0.000 0.818 115 A HN 0.536 nan 8.150 nan 0.000 0.443 116 H N -1.948 117.060 119.070 -0.102 0.000 2.357 116 H HA -0.158 4.400 4.556 0.004 0.000 0.301 116 H C 2.108 177.387 175.328 -0.082 0.000 1.082 116 H CA 1.873 57.892 56.048 -0.048 0.000 1.342 116 H CB 0.034 29.783 29.762 -0.021 0.000 1.389 116 H HN 0.623 nan 8.280 nan 0.000 0.511 117 H N -0.840 118.038 119.070 -0.319 0.000 2.357 117 H HA -0.060 4.499 4.556 0.004 0.000 0.301 117 H C 1.448 176.363 175.328 -0.687 0.000 1.082 117 H CA 1.717 57.412 56.048 -0.588 0.000 1.342 117 H CB -0.120 29.174 29.762 -0.778 0.000 1.389 117 H HN 0.304 nan 8.280 nan 0.000 0.511 118 F N -0.707 119.228 119.950 -0.024 0.000 2.731 118 F HA 0.239 4.767 4.527 0.002 0.000 0.298 118 F C 1.927 177.747 175.800 0.033 0.000 1.106 118 F CA 0.536 58.544 58.000 0.012 0.000 1.329 118 F CB -0.019 39.024 39.000 0.071 0.000 1.100 118 F HN 0.313 nan 8.300 nan 0.000 0.592 119 G N 1.899 110.783 108.800 0.139 0.000 2.634 119 G HA2 -0.474 3.488 3.960 0.003 0.000 0.309 119 G HA3 -0.474 3.488 3.960 0.003 0.000 0.309 119 G C 1.407 176.419 174.900 0.187 0.000 1.265 119 G CA 0.794 45.962 45.100 0.115 0.000 0.998 119 G HN 0.457 nan 8.290 nan 0.000 0.551 120 K N 1.076 121.556 120.400 0.134 0.000 2.281 120 K HA -0.046 4.276 4.320 0.003 0.000 0.203 120 K C 1.964 178.648 176.600 0.139 0.000 1.046 120 K CA 2.224 58.584 56.287 0.122 0.000 0.938 120 K CB -0.246 32.301 32.500 0.078 0.000 0.737 120 K HN 0.696 nan 8.250 nan 0.000 0.458 121 E N 0.226 120.535 120.200 0.181 0.000 2.338 121 E HA -0.111 4.241 4.350 0.003 0.000 0.197 121 E C 0.062 176.769 176.600 0.178 0.000 1.007 121 E CA 0.286 56.781 56.400 0.159 0.000 0.849 121 E CB -0.110 29.698 29.700 0.179 0.000 0.774 121 E HN 0.260 nan 8.360 nan 0.000 0.506 122 F N 3.312 123.315 119.950 0.088 0.000 2.626 122 F HA 0.054 4.580 4.527 -0.000 0.000 0.353 122 F C 0.573 176.409 175.800 0.060 0.000 1.230 122 F CA -0.580 57.459 58.000 0.065 0.000 1.298 122 F CB -0.512 38.551 39.000 0.105 0.000 1.670 122 F HN -0.199 nan 8.300 nan 0.000 0.633 123 T N 1.528 116.008 114.554 -0.123 0.000 2.748 123 T HA 0.177 4.529 4.350 0.003 0.000 0.304 123 T C -1.543 173.040 174.700 -0.195 0.000 1.041 123 T CA -1.333 60.705 62.100 -0.103 0.000 1.033 123 T CB 0.935 69.766 68.868 -0.063 0.000 0.995 123 T HN 0.165 nan 8.240 nan 0.000 0.536 124 P HA -0.034 nan 4.420 nan 0.000 0.215 124 P C -1.449 175.783 177.300 -0.113 0.000 1.157 124 P CA 1.318 64.365 63.100 -0.089 0.000 0.874 124 P CB -1.170 30.511 31.700 -0.032 0.000 0.790 125 P HA -0.090 nan 4.420 nan 0.000 0.216 125 P C 1.636 178.869 177.300 -0.112 0.000 1.153 125 P CA 1.013 64.064 63.100 -0.082 0.000 0.848 125 P CB -0.494 31.172 31.700 -0.057 0.000 0.787 126 V N 0.287 120.096 119.914 -0.176 0.000 2.295 126 V HA -0.277 3.845 4.120 0.003 0.000 0.246 126 V C 2.820 178.746 176.094 -0.280 0.000 1.049 126 V CA 2.035 64.218 62.300 -0.194 0.000 1.024 126 V CB -1.333 30.344 31.823 -0.245 0.000 0.648 126 V HN 0.186 nan 8.190 nan 0.000 0.447 127 Q N 0.197 119.638 119.800 -0.598 0.000 2.077 127 Q HA -0.271 4.071 4.340 0.003 0.000 0.206 127 Q C 2.260 178.249 176.000 -0.019 0.000 0.989 127 Q CA 2.397 57.955 55.803 -0.409 0.000 0.853 127 Q CB -0.363 28.211 28.738 -0.275 0.000 0.907 127 Q HN 0.606 nan 8.270 nan 0.000 0.418 128 A N 0.863 123.656 122.820 -0.045 0.000 1.917 128 A HA -0.204 4.118 4.320 0.003 0.000 0.219 128 A C 2.321 179.913 177.584 0.013 0.000 1.182 128 A CA 2.089 54.127 52.037 0.001 0.000 0.633 128 A CB -1.165 17.825 19.000 -0.017 0.000 0.819 128 A HN 0.624 nan 8.150 nan 0.000 0.448 129 A N -1.708 121.105 122.820 -0.011 0.000 1.877 129 A HA -0.095 4.226 4.320 0.003 0.000 0.216 129 A C 2.111 179.660 177.584 -0.057 0.000 1.186 129 A CA 1.600 53.601 52.037 -0.060 0.000 0.620 129 A CB -0.828 18.112 19.000 -0.099 0.000 0.822 129 A HN 0.587 nan 8.150 nan 0.000 0.443 130 Y N 0.237 120.561 120.300 0.041 0.000 2.293 130 Y HA -0.189 4.361 4.550 0.000 0.000 0.291 130 Y C 2.836 178.810 175.900 0.123 0.000 1.137 130 Y CA 1.627 59.806 58.100 0.132 0.000 1.202 130 Y CB -0.017 38.615 38.460 0.287 0.000 0.990 130 Y HN 0.331 nan 8.280 nan 0.000 0.537 131 Q N 0.477 120.412 119.800 0.225 0.000 2.084 131 Q HA -0.204 4.138 4.340 0.003 0.000 0.202 131 Q C 2.039 178.095 176.000 0.092 0.000 0.978 131 Q CA 1.419 57.315 55.803 0.155 0.000 0.844 131 Q CB -0.288 28.519 28.738 0.116 0.000 0.898 131 Q HN 0.511 nan 8.270 nan 0.000 0.426 132 K N 0.005 120.433 120.400 0.046 0.000 2.057 132 K HA -0.095 4.227 4.320 0.003 0.000 0.207 132 K C 2.236 178.832 176.600 -0.008 0.000 1.049 132 K CA 1.235 57.526 56.287 0.007 0.000 0.931 132 K CB -0.093 32.392 32.500 -0.026 0.000 0.714 132 K HN -0.008 nan 8.250 nan 0.000 0.440 133 V N 0.890 120.786 119.914 -0.030 0.000 2.295 133 V HA -0.218 3.904 4.120 0.003 0.000 0.246 133 V C 2.247 178.360 176.094 0.031 0.000 1.049 133 V CA 1.493 63.755 62.300 -0.063 0.000 1.024 133 V CB -0.289 31.435 31.823 -0.166 0.000 0.648 133 V HN 0.105 nan 8.190 nan 0.000 0.447 134 V N 0.018 120.019 119.914 0.145 0.000 2.407 134 V HA -0.229 3.893 4.120 0.003 0.000 0.248 134 V C 2.620 178.768 176.094 0.090 0.000 1.055 134 V CA 1.965 64.377 62.300 0.186 0.000 1.049 134 V CB -0.710 31.247 31.823 0.223 0.000 0.662 134 V HN 0.564 nan 8.190 nan 0.000 0.455 135 A N -0.018 122.840 122.820 0.063 0.000 1.930 135 A HA -0.026 4.296 4.320 0.003 0.000 0.217 135 A C 2.381 179.968 177.584 0.005 0.000 1.175 135 A CA 1.691 53.750 52.037 0.036 0.000 0.627 135 A CB -1.047 17.973 19.000 0.035 0.000 0.815 135 A HN 0.522 nan 8.150 nan 0.000 0.443 136 G N -0.422 108.371 108.800 -0.012 0.000 2.421 136 G HA2 -0.121 3.840 3.960 0.003 0.000 0.216 136 G HA3 -0.121 3.840 3.960 0.003 0.000 0.216 136 G C 1.506 176.360 174.900 -0.076 0.000 1.171 136 G CA 1.272 46.349 45.100 -0.039 0.000 0.775 136 G HN 0.302 nan 8.290 nan 0.000 0.543 137 V N 1.545 121.390 119.914 -0.114 0.000 2.343 137 V HA -0.117 4.005 4.120 0.003 0.000 0.247 137 V C 3.327 179.244 176.094 -0.295 0.000 1.051 137 V CA 1.991 64.124 62.300 -0.278 0.000 1.036 137 V CB -0.832 30.831 31.823 -0.267 0.000 0.654 137 V HN 0.477 nan 8.190 nan 0.000 0.451 138 A N 0.053 122.795 122.820 -0.129 0.000 1.902 138 A HA -0.246 4.076 4.320 0.003 0.000 0.217 138 A C 2.114 179.684 177.584 -0.024 0.000 1.181 138 A CA 2.090 54.100 52.037 -0.046 0.000 0.623 138 A CB -0.720 18.323 19.000 0.072 0.000 0.818 138 A HN 0.647 nan 8.150 nan 0.000 0.443 139 N N -0.028 118.659 118.700 -0.022 0.000 2.188 139 N HA -0.106 4.636 4.740 0.003 0.000 0.184 139 N C 2.009 177.531 175.510 0.020 0.000 1.018 139 N CA 1.139 54.196 53.050 0.012 0.000 0.858 139 N CB -0.204 38.286 38.487 0.005 0.000 0.989 139 N HN 0.494 nan 8.380 nan 0.000 0.426 140 A N 1.418 124.212 122.820 -0.043 0.000 1.930 140 A HA -0.041 4.281 4.320 0.003 0.000 0.217 140 A C 2.196 179.793 177.584 0.021 0.000 1.175 140 A CA 0.870 52.907 52.037 -0.000 0.000 0.627 140 A CB -0.584 18.436 19.000 0.034 0.000 0.815 140 A HN 0.165 nan 8.150 nan 0.000 0.443 141 L N -1.120 119.990 121.223 -0.188 0.000 2.291 141 L HA -0.069 4.273 4.340 0.003 0.000 0.214 141 L C 2.650 179.582 176.870 0.104 0.000 1.120 141 L CA 0.787 55.466 54.840 -0.269 0.000 0.799 141 L CB -0.161 41.269 42.059 -1.048 0.000 0.925 141 L HN 0.430 nan 8.230 nan 0.000 0.446 142 A N -2.142 120.768 122.820 0.150 0.000 2.238 142 A HA -0.100 4.221 4.320 0.003 0.000 0.210 142 A C 2.037 179.809 177.584 0.314 0.000 1.179 142 A CA 0.057 52.190 52.037 0.159 0.000 0.827 142 A CB -0.684 18.319 19.000 0.006 0.000 0.856 142 A HN 0.416 nan 8.150 nan 0.000 0.488 143 H N 0.460 119.641 119.070 0.184 0.000 2.390 143 H HA -0.089 4.468 4.556 0.000 0.000 0.298 143 H C 0.672 176.117 175.328 0.195 0.000 1.106 143 H CA 1.495 57.637 56.048 0.156 0.000 1.297 143 H CB 0.282 30.105 29.762 0.103 0.000 1.375 143 H HN 0.181 nan 8.280 nan 0.000 0.509 144 K N 0.545 121.028 120.400 0.137 0.000 2.387 144 K HA 0.021 4.343 4.320 0.003 0.000 0.198 144 K C -0.510 176.194 176.600 0.174 0.000 1.022 144 K CA -0.203 56.105 56.287 0.035 0.000 1.128 144 K CB -0.299 32.232 32.500 0.052 0.000 0.853 144 K HN 0.225 nan 8.250 nan 0.000 0.523 145 Y N 1.740 122.109 120.300 0.116 0.000 2.480 145 Y HA 0.002 4.562 4.550 0.016 0.000 0.338 145 Y C 1.201 177.218 175.900 0.194 0.000 1.220 145 Y CA 0.375 58.572 58.100 0.162 0.000 1.430 145 Y CB 0.409 38.937 38.460 0.114 0.000 1.311 145 Y HN 0.312 nan 8.280 nan 0.000 0.575 146 H N 0.000 119.140 119.070 0.117 0.000 2.539 146 H HA 0.000 4.558 4.556 0.003 0.000 0.296 146 H CA 0.000 56.089 56.048 0.068 0.000 1.023 146 H CB 0.000 29.773 29.762 0.019 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496