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 2z3r_1_E DATA FIRST_RESID -4 DATA SEQUENCE AMAISNWVNV ISDLKKIEDL IQSMHIDATL YTESDVHPSc KVTAMKcFLL DATA SEQUENCE ELQVISLESG DASIHDTVEN LIILANNSLS SNGNVTESGc KEcEELEEKN DATA SEQUENCE IKEFLQSFVH IVQMFINTS 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 -4 A HA 0.000 nan 4.320 nan 0.000 0.244 -4 A C 0.000 177.556 177.584 -0.047 0.000 1.274 -4 A CA 0.000 52.012 52.037 -0.042 0.000 0.836 -4 A CB 0.000 18.982 19.000 -0.029 0.000 0.831 -3 M N 0.628 120.206 119.600 -0.036 0.000 2.197 -3 M HA 0.702 5.182 4.480 -0.000 0.000 0.305 -3 M C 1.322 177.593 176.300 -0.050 0.000 1.162 -3 M CA 0.239 55.524 55.300 -0.025 0.000 1.099 -3 M CB 0.980 33.580 32.600 0.000 0.000 1.430 -3 M HN 1.131 nan 8.290 nan 0.000 0.481 -2 A N 2.672 125.476 122.820 -0.026 0.000 1.933 -2 A HA -0.087 4.232 4.320 -0.000 0.000 0.218 -2 A C 1.940 179.522 177.584 -0.004 0.000 1.175 -2 A CA 1.832 53.834 52.037 -0.057 0.000 0.628 -2 A CB -1.002 18.041 19.000 0.071 0.000 0.814 -2 A HN 0.850 nan 8.150 nan 0.000 0.444 -1 I N -0.598 120.033 120.570 0.103 0.000 2.286 -1 I HA -0.190 3.980 4.170 -0.000 0.000 0.245 -1 I C 2.865 179.052 176.117 0.116 0.000 1.104 -1 I CA 1.451 62.862 61.300 0.184 0.000 1.397 -1 I CB -0.152 37.931 38.000 0.138 0.000 1.072 -1 I HN 0.452 nan 8.210 nan 0.000 0.417 0 S N 1.168 116.891 115.700 0.038 0.000 2.399 0 S HA -0.183 4.287 4.470 -0.000 0.000 0.231 0 S C 1.865 176.446 174.600 -0.031 0.000 1.022 0 S CA 1.578 59.783 58.200 0.010 0.000 0.983 0 S CB -0.353 62.843 63.200 -0.006 0.000 0.803 0 S HN 0.385 nan 8.310 nan 0.000 0.480 1 N N 0.877 119.508 118.700 -0.116 0.000 2.084 1 N HA -0.076 4.664 4.740 -0.000 0.000 0.190 1 N C 1.340 176.745 175.510 -0.176 0.000 1.030 1 N CA 1.631 54.545 53.050 -0.228 0.000 0.849 1 N CB -0.766 37.462 38.487 -0.432 0.000 1.012 1 N HN 0.669 nan 8.380 nan 0.000 0.423 2 W N 0.819 122.109 121.300 -0.017 0.000 2.388 2 W HA -0.033 4.627 4.660 -0.000 0.000 0.294 2 W C 2.199 178.701 176.519 -0.030 0.000 1.212 2 W CA 0.045 57.376 57.345 -0.023 0.000 1.271 2 W CB -0.464 29.003 29.460 0.013 0.000 1.126 2 W HN -0.172 nan 8.180 nan 0.000 0.535 3 V N 1.135 121.166 119.914 0.194 0.000 2.332 3 V HA -0.342 3.777 4.120 -0.000 0.000 0.248 3 V C 2.022 178.145 176.094 0.049 0.000 1.055 3 V CA 1.926 64.286 62.300 0.100 0.000 1.038 3 V CB -0.834 31.029 31.823 0.068 0.000 0.651 3 V HN 0.234 nan 8.190 nan 0.000 0.450 4 N N -0.006 118.708 118.700 0.022 0.000 2.223 4 N HA -0.114 4.625 4.740 -0.000 0.000 0.185 4 N C 1.741 177.237 175.510 -0.024 0.000 1.016 4 N CA 1.210 54.251 53.050 -0.015 0.000 0.863 4 N CB -0.280 38.184 38.487 -0.039 0.000 0.983 4 N HN 0.360 nan 8.380 nan 0.000 0.429 5 V N 1.488 121.403 119.914 0.002 0.000 2.427 5 V HA -0.127 3.993 4.120 -0.000 0.000 0.248 5 V C 2.259 178.317 176.094 -0.060 0.000 1.051 5 V CA 0.995 63.288 62.300 -0.012 0.000 1.048 5 V CB -0.236 31.665 31.823 0.131 0.000 0.666 5 V HN 0.210 nan 8.190 nan 0.000 0.456 6 I N -0.192 120.370 120.570 -0.014 0.000 2.202 6 I HA -0.234 3.935 4.170 -0.000 0.000 0.242 6 I C 2.732 178.808 176.117 -0.068 0.000 1.091 6 I CA 1.728 62.993 61.300 -0.058 0.000 1.368 6 I CB -0.395 37.596 38.000 -0.016 0.000 1.058 6 I HN 0.351 nan 8.210 nan 0.000 0.410 7 S N 0.690 116.365 115.700 -0.041 0.000 2.374 7 S HA -0.263 4.207 4.470 -0.000 0.000 0.227 7 S C 1.719 176.283 174.600 -0.059 0.000 1.037 7 S CA 2.088 60.263 58.200 -0.042 0.000 1.024 7 S CB -0.331 62.852 63.200 -0.028 0.000 0.861 7 S HN 0.382 nan 8.310 nan 0.000 0.456 8 D N 0.971 121.327 120.400 -0.074 0.000 2.178 8 D HA 0.001 4.641 4.640 -0.000 0.000 0.202 8 D C 1.979 178.209 176.300 -0.117 0.000 0.974 8 D CA 0.755 54.703 54.000 -0.087 0.000 0.841 8 D CB -0.370 40.373 40.800 -0.096 0.000 0.953 8 D HN 0.401 nan 8.370 nan 0.000 0.478 9 L N 0.612 121.732 121.223 -0.171 0.000 2.017 9 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 9 L C 2.514 179.316 176.870 -0.114 0.000 1.073 9 L CA 1.099 55.814 54.840 -0.208 0.000 0.745 9 L CB -0.290 41.581 42.059 -0.313 0.000 0.894 9 L HN -0.023 nan 8.230 nan 0.000 0.432 10 K N 0.596 120.942 120.400 -0.090 0.000 2.074 10 K HA -0.283 4.037 4.320 -0.000 0.000 0.209 10 K C 2.228 178.803 176.600 -0.041 0.000 1.048 10 K CA 1.841 58.095 56.287 -0.056 0.000 0.926 10 K CB -0.022 32.451 32.500 -0.045 0.000 0.713 10 K HN 0.117 nan 8.250 nan 0.000 0.444 11 K N 0.656 121.029 120.400 -0.044 0.000 2.057 11 K HA -0.130 4.190 4.320 -0.000 0.000 0.207 11 K C 2.033 178.619 176.600 -0.025 0.000 1.049 11 K CA 1.373 57.641 56.287 -0.032 0.000 0.931 11 K CB -0.079 32.400 32.500 -0.034 0.000 0.714 11 K HN 0.115 nan 8.250 nan 0.000 0.440 12 I N 1.264 121.817 120.570 -0.030 0.000 2.142 12 I HA -0.259 3.911 4.170 -0.000 0.000 0.240 12 I C 2.625 178.743 176.117 0.002 0.000 1.078 12 I CA 1.453 62.746 61.300 -0.011 0.000 1.343 12 I CB -0.363 37.632 38.000 -0.010 0.000 1.046 12 I HN 0.362 nan 8.210 nan 0.000 0.405 13 E N 0.855 121.053 120.200 -0.003 0.000 2.130 13 E HA -0.349 4.001 4.350 -0.000 0.000 0.196 13 E C 1.689 178.291 176.600 0.004 0.000 0.998 13 E CA 2.167 58.571 56.400 0.008 0.000 0.806 13 E CB -0.087 29.611 29.700 -0.002 0.000 0.738 13 E HN 0.487 nan 8.360 nan 0.000 0.459 14 D N -0.131 120.266 120.400 -0.005 0.000 2.097 14 D HA -0.126 4.513 4.640 -0.000 0.000 0.197 14 D C 2.200 178.498 176.300 -0.004 0.000 0.984 14 D CA 1.008 55.005 54.000 -0.005 0.000 0.826 14 D CB -0.134 40.661 40.800 -0.009 0.000 0.973 14 D HN 0.216 nan 8.370 nan 0.000 0.460 15 L N 0.672 121.892 121.223 -0.004 0.000 2.093 15 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 15 L C 2.485 179.353 176.870 -0.005 0.000 1.085 15 L CA 0.882 55.719 54.840 -0.005 0.000 0.755 15 L CB -0.619 41.438 42.059 -0.003 0.000 0.904 15 L HN 0.317 nan 8.230 nan 0.000 0.435 16 I N -3.580 116.993 120.570 0.004 0.000 3.111 16 I HA -0.161 4.009 4.170 -0.000 0.000 0.272 16 I C 2.277 178.395 176.117 0.002 0.000 1.268 16 I CA 0.683 61.986 61.300 0.006 0.000 1.467 16 I CB -0.255 37.760 38.000 0.025 0.000 1.087 16 I HN 0.168 nan 8.210 nan 0.000 0.467 17 Q N 2.117 121.918 119.800 0.002 0.000 2.135 17 Q HA -0.163 4.177 4.340 -0.000 0.000 0.204 17 Q C 2.408 178.406 176.000 -0.003 0.000 0.981 17 Q CA 2.564 58.369 55.803 0.004 0.000 0.856 17 Q CB -0.199 28.541 28.738 0.003 0.000 0.902 17 Q HN 0.800 nan 8.270 nan 0.000 0.425 18 S N -1.472 114.218 115.700 -0.016 0.000 2.496 18 S HA 0.101 4.571 4.470 -0.000 0.000 0.224 18 S C 0.825 175.389 174.600 -0.059 0.000 0.996 18 S CA 0.119 58.301 58.200 -0.029 0.000 0.927 18 S CB -0.021 63.159 63.200 -0.034 0.000 0.774 18 S HN 0.186 nan 8.310 nan 0.000 0.524 19 M N 2.305 121.863 119.600 -0.069 0.000 2.494 19 M HA 0.304 4.784 4.480 -0.000 0.000 0.300 19 M C 0.347 176.606 176.300 -0.069 0.000 1.189 19 M CA -0.512 54.698 55.300 -0.150 0.000 0.982 19 M CB 0.584 33.113 32.600 -0.118 0.000 1.534 19 M HN 0.323 nan 8.290 nan 0.000 0.488 20 H N -0.052 119.020 119.070 0.004 0.000 2.375 20 H HA 0.488 5.044 4.556 -0.000 0.000 0.230 20 H C -1.003 174.324 175.328 -0.001 0.000 1.511 20 H CA -0.433 55.616 56.048 0.001 0.000 1.215 20 H CB -0.513 29.249 29.762 -0.001 0.000 1.580 20 H HN 0.499 nan 8.280 nan 0.000 0.537 21 I N 3.075 123.733 120.570 0.146 0.000 2.352 21 I HA -0.040 4.130 4.170 -0.000 0.000 0.290 21 I C 0.241 176.392 176.117 0.057 0.000 1.036 21 I CA 0.007 61.367 61.300 0.099 0.000 1.336 21 I CB 0.883 38.917 38.000 0.056 0.000 1.407 21 I HN 0.577 nan 8.210 nan 0.000 0.497 22 D N 4.745 125.162 120.400 0.029 0.000 2.563 22 D HA 0.144 4.784 4.640 -0.000 0.000 0.237 22 D C 0.404 176.684 176.300 -0.032 0.000 1.282 22 D CA -0.322 53.677 54.000 -0.001 0.000 0.816 22 D CB 0.276 41.069 40.800 -0.012 0.000 1.066 22 D HN 0.387 nan 8.370 nan 0.000 0.501 23 A N 0.979 123.771 122.820 -0.047 0.000 2.531 23 A HA 0.461 4.781 4.320 -0.000 0.000 0.236 23 A C 0.762 178.279 177.584 -0.112 0.000 1.062 23 A CA 0.375 52.358 52.037 -0.090 0.000 0.760 23 A CB -0.098 18.834 19.000 -0.113 0.000 0.995 23 A HN 0.376 nan 8.150 nan 0.000 0.501 24 T N 0.867 115.335 114.554 -0.144 0.000 2.794 24 T HA 0.670 5.020 4.350 -0.000 0.000 0.280 24 T C -0.366 174.162 174.700 -0.288 0.000 0.987 24 T CA -0.580 61.421 62.100 -0.165 0.000 0.993 24 T CB 0.535 69.323 68.868 -0.133 0.000 0.939 24 T HN 0.456 nan 8.240 nan 0.000 0.449 25 L N 2.048 123.092 121.223 -0.299 0.000 2.341 25 L HA 0.513 4.853 4.340 -0.000 0.000 0.267 25 L C -0.735 175.975 176.870 -0.267 0.000 1.009 25 L CA -1.619 52.967 54.840 -0.425 0.000 0.819 25 L CB 1.479 43.109 42.059 -0.715 0.000 1.323 25 L HN 0.614 nan 8.230 nan 0.000 0.425 26 Y N 0.404 120.644 120.300 -0.100 0.000 2.544 26 Y HA 0.248 4.798 4.550 -0.000 0.000 0.330 26 Y C 0.401 176.254 175.900 -0.078 0.000 1.136 26 Y CA -0.006 58.050 58.100 -0.074 0.000 1.417 26 Y CB 0.436 38.837 38.460 -0.100 0.000 1.229 26 Y HN 0.372 nan 8.280 nan 0.000 0.532 27 T N 3.526 118.129 114.554 0.082 0.000 2.881 27 T HA 0.203 4.553 4.350 -0.000 0.000 0.291 27 T C -0.878 173.799 174.700 -0.037 0.000 0.990 27 T CA -0.874 61.209 62.100 -0.028 0.000 0.976 27 T CB 1.077 70.062 68.868 0.194 0.000 0.970 27 T HN 0.339 nan 8.240 nan 0.000 0.438 28 E N 1.724 121.843 120.200 -0.136 0.000 2.044 28 E HA 0.374 4.724 4.350 -0.000 0.000 0.282 28 E C 0.402 177.138 176.600 0.226 0.000 1.031 28 E CA -0.324 56.113 56.400 0.062 0.000 0.824 28 E CB 0.344 30.082 29.700 0.063 0.000 1.076 28 E HN 0.457 nan 8.360 nan 0.000 0.395 29 S N 3.296 119.099 115.700 0.171 0.000 2.558 29 S HA 0.029 4.499 4.470 -0.000 0.000 0.217 29 S C -0.125 174.567 174.600 0.153 0.000 0.975 29 S CA 0.095 58.410 58.200 0.192 0.000 0.912 29 S CB 0.113 63.404 63.200 0.153 0.000 0.776 29 S HN 0.517 nan 8.310 nan 0.000 0.526 30 D N 1.236 121.704 120.400 0.114 0.000 2.381 30 D HA 0.236 4.876 4.640 -0.000 0.000 0.245 30 D C -0.956 175.385 176.300 0.069 0.000 1.297 30 D CA -0.238 53.801 54.000 0.065 0.000 0.931 30 D CB 0.824 41.642 40.800 0.029 0.000 1.334 30 D HN -0.173 nan 8.370 nan 0.000 0.535 31 V N 3.636 123.602 119.914 0.087 0.000 2.530 31 V HA 0.173 4.293 4.120 -0.000 0.000 0.282 31 V C 0.561 176.719 176.094 0.106 0.000 1.048 31 V CA -0.381 61.983 62.300 0.106 0.000 0.997 31 V CB 0.980 32.872 31.823 0.115 0.000 0.987 31 V HN 0.536 nan 8.190 nan 0.000 0.477 32 H N 7.812 126.882 119.070 -0.000 0.000 2.646 32 H HA 0.262 4.818 4.556 -0.000 0.000 0.325 32 H C -1.796 173.506 175.328 -0.043 0.000 1.075 32 H CA -2.188 53.848 56.048 -0.021 0.000 1.421 32 H CB 1.691 31.445 29.762 -0.014 0.000 1.461 32 H HN 0.327 nan 8.280 nan 0.000 0.525 33 P HA -0.183 nan 4.420 nan 0.000 0.217 33 P C 1.116 178.300 177.300 -0.193 0.000 1.148 33 P CA 2.136 65.195 63.100 -0.068 0.000 0.834 33 P CB 0.215 31.894 31.700 -0.035 0.000 0.783 34 S N -3.241 112.228 115.700 -0.384 0.000 2.593 34 S HA 0.011 4.481 4.470 -0.000 0.000 0.217 34 S C 1.126 175.601 174.600 -0.209 0.000 0.966 34 S CA 0.179 58.182 58.200 -0.328 0.000 0.914 34 S CB -1.105 61.831 63.200 -0.441 0.000 0.776 34 S HN 0.106 nan 8.310 nan 0.000 0.523 35 c N 1.940 120.452 118.600 -0.147 0.000 2.969 35 c HA 0.406 4.976 4.570 -0.000 0.000 0.260 35 c C 1.957 176.057 174.090 0.017 0.000 1.618 35 c CA -0.714 55.590 56.329 -0.042 0.000 1.774 35 c CB -0.644 41.864 42.510 -0.005 0.000 3.063 35 c HN 0.811 nan 8.230 nan 0.000 0.506 36 K N 0.357 120.750 120.400 -0.013 0.000 2.167 36 K HA 0.022 4.342 4.320 -0.000 0.000 0.203 36 K C 1.455 178.208 176.600 0.255 0.000 1.052 36 K CA 1.200 57.514 56.287 0.045 0.000 0.956 36 K CB -0.209 32.158 32.500 -0.222 0.000 0.735 36 K HN 0.269 nan 8.250 nan 0.000 0.451 37 V N 2.182 122.230 119.914 0.224 0.000 2.307 37 V HA -0.208 3.912 4.120 -0.000 0.000 0.245 37 V C 2.160 178.370 176.094 0.193 0.000 1.045 37 V CA 2.275 64.763 62.300 0.313 0.000 1.024 37 V CB -0.628 31.336 31.823 0.235 0.000 0.651 37 V HN 0.477 nan 8.190 nan 0.000 0.449 38 T N 0.684 115.310 114.554 0.119 0.000 2.665 38 T HA -0.257 4.093 4.350 -0.000 0.000 0.268 38 T C 2.050 176.799 174.700 0.082 0.000 1.035 38 T CA 1.925 64.070 62.100 0.076 0.000 1.151 38 T CB -0.500 68.392 68.868 0.040 0.000 0.862 38 T HN 0.579 nan 8.240 nan 0.000 0.438 39 A N 1.214 124.103 122.820 0.116 0.000 1.902 39 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 39 A C 2.263 179.976 177.584 0.215 0.000 1.181 39 A CA 2.014 54.134 52.037 0.138 0.000 0.623 39 A CB -0.714 18.404 19.000 0.198 0.000 0.818 39 A HN 0.431 nan 8.150 nan 0.000 0.443 40 M N 0.297 120.038 119.600 0.235 0.000 2.108 40 M HA -0.158 4.322 4.480 -0.000 0.000 0.261 40 M C 1.791 178.163 176.300 0.119 0.000 1.066 40 M CA 1.897 57.289 55.300 0.153 0.000 1.107 40 M CB -0.482 32.147 32.600 0.048 0.000 1.356 40 M HN 0.360 nan 8.290 nan 0.000 0.406 41 K N -0.892 119.574 120.400 0.110 0.000 2.097 41 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 41 K C 2.049 178.687 176.600 0.064 0.000 1.049 41 K CA 1.638 57.976 56.287 0.085 0.000 0.933 41 K CB -0.580 31.962 32.500 0.070 0.000 0.717 41 K HN 0.464 nan 8.250 nan 0.000 0.442 42 c N 0.095 118.708 118.600 0.021 0.000 2.457 42 c HA -0.034 4.535 4.570 -0.000 0.000 0.278 42 c C 2.376 176.446 174.090 -0.032 0.000 1.309 42 c CA 0.147 56.454 56.329 -0.036 0.000 1.735 42 c CB -1.001 41.425 42.510 -0.140 0.000 1.992 42 c HN 0.316 nan 8.230 nan 0.000 0.493 43 F N 1.320 121.204 119.950 -0.110 0.000 2.134 43 F HA -0.090 4.437 4.527 -0.000 0.000 0.299 43 F C 2.268 178.036 175.800 -0.052 0.000 1.097 43 F CA 1.436 59.240 58.000 -0.326 0.000 1.264 43 F CB -0.702 37.572 39.000 -1.211 0.000 1.001 43 F HN 0.140 nan 8.300 nan 0.000 0.479 44 L N -0.856 120.473 121.223 0.177 0.000 2.056 44 L HA -0.215 4.125 4.340 -0.000 0.000 0.207 44 L C 2.372 179.376 176.870 0.223 0.000 1.078 44 L CA 1.010 56.012 54.840 0.270 0.000 0.749 44 L CB -0.711 41.471 42.059 0.204 0.000 0.901 44 L HN 0.160 nan 8.230 nan 0.000 0.433 45 L N -0.669 120.647 121.223 0.155 0.000 2.017 45 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 45 L C 2.744 179.685 176.870 0.119 0.000 1.073 45 L CA 1.098 56.008 54.840 0.118 0.000 0.745 45 L CB -0.486 41.623 42.059 0.083 0.000 0.894 45 L HN 0.255 nan 8.230 nan 0.000 0.432 46 E N -0.069 120.211 120.200 0.133 0.000 2.150 46 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 46 E C 2.120 178.725 176.600 0.010 0.000 0.985 46 E CA 0.907 57.314 56.400 0.013 0.000 0.814 46 E CB -0.244 29.411 29.700 -0.075 0.000 0.752 46 E HN 0.276 nan 8.360 nan 0.000 0.466 47 L N 1.616 123.023 121.223 0.306 0.000 2.042 47 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 47 L C 2.122 179.095 176.870 0.171 0.000 1.076 47 L CA 1.723 56.777 54.840 0.357 0.000 0.749 47 L CB -0.390 42.009 42.059 0.568 0.000 0.893 47 L HN 0.068 nan 8.230 nan 0.000 0.432 48 Q N -1.368 118.517 119.800 0.142 0.000 2.297 48 Q HA -0.179 4.161 4.340 -0.000 0.000 0.208 48 Q C 2.086 178.122 176.000 0.060 0.000 0.981 48 Q CA 1.522 57.383 55.803 0.097 0.000 0.876 48 Q CB -0.227 28.565 28.738 0.091 0.000 0.921 48 Q HN 0.482 nan 8.270 nan 0.000 0.446 49 V N 0.456 120.382 119.914 0.020 0.000 2.591 49 V HA -0.194 3.926 4.120 -0.000 0.000 0.249 49 V C 1.986 178.070 176.094 -0.017 0.000 1.053 49 V CA 1.189 63.478 62.300 -0.018 0.000 1.068 49 V CB -0.282 31.495 31.823 -0.077 0.000 0.689 49 V HN 0.331 nan 8.190 nan 0.000 0.462 50 I N -0.314 120.247 120.570 -0.014 0.000 2.252 50 I HA -0.208 3.962 4.170 -0.000 0.000 0.245 50 I C 2.699 178.841 176.117 0.041 0.000 1.102 50 I CA 1.594 62.899 61.300 0.008 0.000 1.385 50 I CB -0.350 37.672 38.000 0.036 0.000 1.064 50 I HN 0.275 nan 8.210 nan 0.000 0.414 51 S N 0.870 116.609 115.700 0.064 0.000 2.343 51 S HA -0.168 4.302 4.470 -0.000 0.000 0.219 51 S C 2.098 176.750 174.600 0.087 0.000 1.033 51 S CA 1.268 59.523 58.200 0.091 0.000 1.014 51 S CB -0.342 62.928 63.200 0.116 0.000 0.915 51 S HN 0.347 nan 8.310 nan 0.000 0.435 52 L N 1.228 122.495 121.223 0.073 0.000 2.013 52 L HA -0.146 4.194 4.340 -0.000 0.000 0.212 52 L C 2.375 179.264 176.870 0.032 0.000 1.073 52 L CA 1.972 56.842 54.840 0.049 0.000 0.753 52 L CB -0.641 41.440 42.059 0.037 0.000 0.890 52 L HN 0.506 nan 8.230 nan 0.000 0.432 53 E N -0.792 119.424 120.200 0.027 0.000 2.208 53 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 53 E C 2.134 178.758 176.600 0.039 0.000 0.988 53 E CA 1.159 57.575 56.400 0.026 0.000 0.828 53 E CB 0.072 29.781 29.700 0.015 0.000 0.763 53 E HN 0.585 nan 8.360 nan 0.000 0.478 54 S N 0.047 115.769 115.700 0.038 0.000 2.402 54 S HA -0.059 4.410 4.470 -0.000 0.000 0.229 54 S C 1.895 176.508 174.600 0.022 0.000 1.021 54 S CA 0.790 59.008 58.200 0.030 0.000 0.974 54 S CB -0.428 62.792 63.200 0.033 0.000 0.800 54 S HN 0.346 nan 8.310 nan 0.000 0.484 55 G N 1.086 109.901 108.800 0.024 0.000 2.233 55 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.270 55 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.270 55 G C -0.284 174.619 174.900 0.006 0.000 1.011 55 G CA 0.598 45.704 45.100 0.010 0.000 0.762 55 G HN 0.783 nan 8.290 nan 0.000 0.511 56 D N -1.122 119.291 120.400 0.021 0.000 2.408 56 D HA 0.740 5.380 4.640 -0.000 0.000 0.243 56 D C 1.266 177.598 176.300 0.053 0.000 1.075 56 D CA 0.428 54.441 54.000 0.022 0.000 0.832 56 D CB 0.978 41.787 40.800 0.016 0.000 1.162 56 D HN 0.284 nan 8.370 nan 0.000 0.515 57 A N 2.555 125.400 122.820 0.041 0.000 1.873 57 A HA -0.188 4.131 4.320 -0.000 0.000 0.218 57 A C 2.086 179.726 177.584 0.092 0.000 1.193 57 A CA 1.920 53.999 52.037 0.070 0.000 0.629 57 A CB -0.706 18.317 19.000 0.038 0.000 0.826 57 A HN 0.573 nan 8.150 nan 0.000 0.447 58 S N -0.330 115.400 115.700 0.050 0.000 2.383 58 S HA -0.125 4.345 4.470 -0.000 0.000 0.229 58 S C 1.788 176.408 174.600 0.033 0.000 1.030 58 S CA 1.582 59.802 58.200 0.034 0.000 1.002 58 S CB -0.489 62.720 63.200 0.015 0.000 0.829 58 S HN 0.521 nan 8.310 nan 0.000 0.467 59 I N 0.587 121.184 120.570 0.045 0.000 2.286 59 I HA -0.162 4.008 4.170 -0.000 0.000 0.245 59 I C 2.430 178.576 176.117 0.047 0.000 1.104 59 I CA 1.369 62.692 61.300 0.038 0.000 1.397 59 I CB -0.366 37.659 38.000 0.042 0.000 1.072 59 I HN 0.312 nan 8.210 nan 0.000 0.417 60 H N 1.397 120.472 119.070 0.009 0.000 2.289 60 H HA -0.237 4.319 4.556 -0.000 0.000 0.296 60 H C 1.768 177.102 175.328 0.010 0.000 1.091 60 H CA 2.315 58.371 56.048 0.013 0.000 1.274 60 H CB -0.163 29.605 29.762 0.010 0.000 1.364 60 H HN 0.222 nan 8.280 nan 0.000 0.490 61 D N -0.654 119.708 120.400 -0.063 0.000 2.123 61 D HA -0.139 4.501 4.640 -0.000 0.000 0.196 61 D C 2.131 178.361 176.300 -0.118 0.000 0.992 61 D CA 1.944 55.885 54.000 -0.099 0.000 0.833 61 D CB -0.624 40.179 40.800 0.005 0.000 0.954 61 D HN 0.496 nan 8.370 nan 0.000 0.455 62 T N 0.244 114.751 114.554 -0.078 0.000 2.737 62 T HA -0.066 4.284 4.350 -0.000 0.000 0.265 62 T C 2.280 176.931 174.700 -0.083 0.000 1.038 62 T CA 0.577 62.636 62.100 -0.067 0.000 1.144 62 T CB -0.401 68.441 68.868 -0.043 0.000 0.866 62 T HN -0.032 nan 8.240 nan 0.000 0.434 63 V N 1.565 121.427 119.914 -0.086 0.000 2.343 63 V HA -0.200 3.920 4.120 -0.000 0.000 0.247 63 V C 2.600 178.639 176.094 -0.092 0.000 1.051 63 V CA 2.000 64.264 62.300 -0.059 0.000 1.036 63 V CB -0.560 31.248 31.823 -0.024 0.000 0.654 63 V HN 0.570 nan 8.190 nan 0.000 0.451 64 E N 0.465 120.544 120.200 -0.201 0.000 2.038 64 E HA -0.323 4.027 4.350 -0.000 0.000 0.195 64 E C 2.069 178.606 176.600 -0.105 0.000 1.000 64 E CA 1.972 58.262 56.400 -0.183 0.000 0.803 64 E CB -0.264 29.262 29.700 -0.289 0.000 0.750 64 E HN 0.648 nan 8.360 nan 0.000 0.448 65 N N 0.337 118.975 118.700 -0.102 0.000 2.094 65 N HA -0.204 4.536 4.740 -0.000 0.000 0.191 65 N C 2.035 177.502 175.510 -0.072 0.000 1.023 65 N CA 1.444 54.448 53.050 -0.077 0.000 0.857 65 N CB -0.259 38.187 38.487 -0.068 0.000 1.013 65 N HN 0.295 nan 8.380 nan 0.000 0.426 66 L N -0.173 121.010 121.223 -0.068 0.000 2.027 66 L HA -0.020 4.320 4.340 -0.000 0.000 0.206 66 L C 1.919 178.770 176.870 -0.031 0.000 1.074 66 L CA 1.168 55.973 54.840 -0.059 0.000 0.745 66 L CB -0.225 41.794 42.059 -0.067 0.000 0.898 66 L HN 0.255 nan 8.230 nan 0.000 0.433 67 I N -0.282 120.284 120.570 -0.007 0.000 2.394 67 I HA -0.295 3.875 4.170 -0.000 0.000 0.251 67 I C 2.313 178.415 176.117 -0.026 0.000 1.136 67 I CA 1.151 62.464 61.300 0.021 0.000 1.425 67 I CB -0.105 37.921 38.000 0.044 0.000 1.079 67 I HN 0.262 nan 8.210 nan 0.000 0.425 68 I N -0.145 120.395 120.570 -0.050 0.000 2.226 68 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 68 I C 2.286 178.337 176.117 -0.110 0.000 1.100 68 I CA 1.103 62.363 61.300 -0.066 0.000 1.374 68 I CB -0.154 37.811 38.000 -0.059 0.000 1.057 68 I HN 0.157 nan 8.210 nan 0.000 0.413 69 L N 0.506 121.648 121.223 -0.135 0.000 2.017 69 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 69 L C 2.648 179.293 176.870 -0.376 0.000 1.073 69 L CA 2.231 56.940 54.840 -0.219 0.000 0.745 69 L CB -1.526 40.419 42.059 -0.190 0.000 0.894 69 L HN 0.234 nan 8.230 nan 0.000 0.432 70 A N -0.585 122.039 122.820 -0.327 0.000 1.873 70 A HA -0.192 4.128 4.320 -0.000 0.000 0.215 70 A C 2.107 179.505 177.584 -0.310 0.000 1.186 70 A CA 1.639 53.398 52.037 -0.464 0.000 0.616 70 A CB -0.591 18.401 19.000 -0.014 0.000 0.823 70 A HN 0.483 nan 8.150 nan 0.000 0.442 71 N N 0.909 119.524 118.700 -0.141 0.000 2.149 71 N HA -0.155 4.585 4.740 -0.000 0.000 0.188 71 N C 1.391 176.833 175.510 -0.113 0.000 1.019 71 N CA 1.450 54.451 53.050 -0.082 0.000 0.857 71 N CB -0.616 37.850 38.487 -0.036 0.000 0.997 71 N HN 0.473 nan 8.380 nan 0.000 0.426 72 N N 0.791 119.394 118.700 -0.162 0.000 2.036 72 N HA -0.087 4.653 4.740 -0.000 0.000 0.195 72 N C 1.799 177.201 175.510 -0.180 0.000 1.037 72 N CA 1.037 53.993 53.050 -0.156 0.000 0.855 72 N CB -0.651 37.734 38.487 -0.170 0.000 1.033 72 N HN 0.119 nan 8.380 nan 0.000 0.423 73 S N 0.938 116.436 115.700 -0.338 0.000 2.356 73 S HA 0.023 4.493 4.470 -0.000 0.000 0.223 73 S C 2.093 176.662 174.600 -0.052 0.000 1.032 73 S CA 0.629 58.629 58.200 -0.334 0.000 1.005 73 S CB -0.272 62.346 63.200 -0.970 0.000 0.867 73 S HN 0.256 nan 8.310 nan 0.000 0.449 74 L N 1.110 122.319 121.223 -0.024 0.000 2.191 74 L HA -0.114 4.226 4.340 -0.000 0.000 0.212 74 L C 2.506 179.426 176.870 0.084 0.000 1.103 74 L CA 0.732 55.644 54.840 0.120 0.000 0.769 74 L CB -0.670 41.459 42.059 0.116 0.000 0.908 74 L HN 0.257 nan 8.230 nan 0.000 0.438 75 S N -0.382 115.332 115.700 0.024 0.000 2.351 75 S HA -0.112 4.358 4.470 -0.000 0.000 0.220 75 S C 1.039 175.660 174.600 0.035 0.000 1.035 75 S CA 0.713 58.926 58.200 0.021 0.000 1.031 75 S CB -0.204 62.992 63.200 -0.006 0.000 0.928 75 S HN 0.413 nan 8.310 nan 0.000 0.433 76 S N 2.363 118.078 115.700 0.025 0.000 2.593 76 S HA 0.023 4.493 4.470 -0.000 0.000 0.300 76 S C 0.372 175.018 174.600 0.077 0.000 1.267 76 S CA -0.023 58.202 58.200 0.041 0.000 1.065 76 S CB -0.398 62.822 63.200 0.033 0.000 0.807 76 S HN 0.540 nan 8.310 nan 0.000 0.499 77 N N 0.805 119.543 118.700 0.063 0.000 2.705 77 N HA -0.180 4.560 4.740 -0.000 0.000 0.255 77 N C 0.970 176.525 175.510 0.074 0.000 1.008 77 N CA 0.514 53.604 53.050 0.066 0.000 0.742 77 N CB -1.081 37.453 38.487 0.078 0.000 0.906 77 N HN 0.788 nan 8.380 nan 0.000 0.541 78 G N 0.414 109.249 108.800 0.059 0.000 2.616 78 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.215 78 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.215 78 G C 0.558 175.494 174.900 0.059 0.000 1.284 78 G CA 0.244 45.381 45.100 0.062 0.000 0.823 78 G HN 0.408 nan 8.290 nan 0.000 0.569 79 N N 0.940 119.666 118.700 0.042 0.000 2.386 79 N HA 0.236 4.976 4.740 -0.000 0.000 0.273 79 N C -0.148 175.383 175.510 0.036 0.000 1.331 79 N CA 0.269 53.340 53.050 0.036 0.000 0.891 79 N CB 0.917 39.419 38.487 0.025 0.000 1.139 79 N HN 0.298 nan 8.380 nan 0.000 0.487 80 V N -0.227 119.711 119.914 0.040 0.000 2.588 80 V HA 0.720 4.840 4.120 -0.000 0.000 0.304 80 V C 0.118 176.226 176.094 0.023 0.000 1.042 80 V CA -1.044 61.276 62.300 0.033 0.000 0.877 80 V CB 1.632 33.485 31.823 0.050 0.000 0.996 80 V HN 0.551 nan 8.190 nan 0.000 0.425 81 T N 1.183 115.742 114.554 0.010 0.000 2.758 81 T HA 0.726 5.076 4.350 -0.000 0.000 0.285 81 T C -0.559 174.137 174.700 -0.007 0.000 0.981 81 T CA -0.457 61.645 62.100 0.003 0.000 0.965 81 T CB 1.113 69.981 68.868 -0.001 0.000 0.927 81 T HN 0.879 nan 8.240 nan 0.000 0.448 82 E N 2.086 122.282 120.200 -0.006 0.000 2.241 82 E HA 0.537 4.886 4.350 -0.000 0.000 0.263 82 E C -0.811 175.780 176.600 -0.016 0.000 0.882 82 E CA -0.859 55.530 56.400 -0.019 0.000 0.769 82 E CB 1.955 31.647 29.700 -0.014 0.000 1.185 82 E HN 0.825 nan 8.360 nan 0.000 0.415 83 S N 0.449 116.135 115.700 -0.023 0.000 2.570 83 S HA 0.734 5.204 4.470 -0.000 0.000 0.286 83 S C 0.774 175.364 174.600 -0.017 0.000 1.099 83 S CA -0.365 57.825 58.200 -0.016 0.000 0.913 83 S CB 1.742 64.935 63.200 -0.012 0.000 1.085 83 S HN 0.818 nan 8.310 nan 0.000 0.480 84 G N -0.134 108.661 108.800 -0.010 0.000 2.160 84 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.251 84 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.251 84 G C 0.277 175.176 174.900 -0.001 0.000 1.008 84 G CA 0.059 45.157 45.100 -0.004 0.000 0.724 84 G HN 0.998 nan 8.290 nan 0.000 0.514 85 c N 0.330 118.927 118.600 -0.006 0.000 2.443 85 c HA 0.577 5.147 4.570 -0.000 0.000 0.369 85 c C 1.175 175.259 174.090 -0.009 0.000 1.241 85 c CA -0.833 55.495 56.329 -0.002 0.000 2.413 85 c CB 1.104 43.611 42.510 -0.005 0.000 2.451 85 c HN 0.500 nan 8.230 nan 0.000 0.595 86 K N 1.709 122.104 120.400 -0.009 0.000 2.326 86 K HA 0.146 4.466 4.320 -0.000 0.000 0.275 86 K C 0.276 176.845 176.600 -0.052 0.000 1.018 86 K CA -0.005 56.264 56.287 -0.030 0.000 0.962 86 K CB 0.464 32.947 32.500 -0.029 0.000 0.953 86 K HN 0.620 nan 8.250 nan 0.000 0.475 87 E N 0.988 121.144 120.200 -0.075 0.000 2.390 87 E HA -0.026 4.323 4.350 -0.000 0.000 0.261 87 E C 1.082 177.577 176.600 -0.174 0.000 1.076 87 E CA -0.107 56.230 56.400 -0.105 0.000 0.905 87 E CB 0.799 30.433 29.700 -0.110 0.000 0.984 87 E HN 0.666 nan 8.360 nan 0.000 0.427 88 c N 1.715 120.190 118.600 -0.209 0.000 2.401 88 c HA -0.169 4.401 4.570 -0.000 0.000 0.276 88 c C 1.890 175.564 174.090 -0.694 0.000 1.233 88 c CA 0.791 56.923 56.329 -0.328 0.000 1.753 88 c CB -0.774 41.580 42.510 -0.261 0.000 2.029 88 c HN 0.752 nan 8.230 nan 0.000 0.478 89 E N 0.670 120.439 120.200 -0.717 0.000 2.516 89 E HA -0.077 4.273 4.350 -0.000 0.000 0.199 89 E C 1.662 177.996 176.600 -0.444 0.000 1.069 89 E CA 0.416 56.254 56.400 -0.937 0.000 0.876 89 E CB -0.386 29.040 29.700 -0.456 0.000 0.843 89 E HN 0.664 nan 8.360 nan 0.000 0.530 90 E N -0.067 119.958 120.200 -0.292 0.000 2.478 90 E HA 0.072 4.422 4.350 -0.000 0.000 0.194 90 E C 0.122 176.679 176.600 -0.071 0.000 1.045 90 E CA -0.091 56.231 56.400 -0.128 0.000 0.868 90 E CB 0.297 29.943 29.700 -0.090 0.000 0.885 90 E HN 0.249 nan 8.360 nan 0.000 0.505 91 L N 1.492 122.657 121.223 -0.096 0.000 2.439 91 L HA 0.161 4.501 4.340 -0.000 0.000 0.261 91 L C 0.765 177.726 176.870 0.151 0.000 1.153 91 L CA -0.306 54.549 54.840 0.026 0.000 0.808 91 L CB 0.609 42.675 42.059 0.010 0.000 1.126 91 L HN 0.059 nan 8.230 nan 0.000 0.460 92 E N 1.287 121.553 120.200 0.109 0.000 2.398 92 E HA 0.018 4.367 4.350 -0.000 0.000 0.263 92 E C -0.704 175.970 176.600 0.124 0.000 1.046 92 E CA -0.214 56.250 56.400 0.107 0.000 0.908 92 E CB 0.692 30.434 29.700 0.070 0.000 0.963 92 E HN 0.447 nan 8.360 nan 0.000 0.431 93 E N 3.089 123.329 120.200 0.066 0.000 2.146 93 E HA 0.203 4.553 4.350 -0.000 0.000 0.282 93 E C -0.806 175.787 176.600 -0.012 0.000 0.989 93 E CA -0.194 56.184 56.400 -0.036 0.000 0.799 93 E CB 1.183 30.798 29.700 -0.141 0.000 1.088 93 E HN 0.278 nan 8.360 nan 0.000 0.397 94 K N 1.876 122.279 120.400 0.004 0.000 2.400 94 K HA 0.277 4.597 4.320 -0.000 0.000 0.246 94 K C -0.398 176.225 176.600 0.038 0.000 0.995 94 K CA -1.089 55.227 56.287 0.048 0.000 0.840 94 K CB 1.216 33.783 32.500 0.111 0.000 1.293 94 K HN 0.466 nan 8.250 nan 0.000 0.445 95 N N 0.085 118.818 118.700 0.054 0.000 2.408 95 N HA 0.080 4.820 4.740 -0.000 0.000 0.260 95 N C 0.924 176.494 175.510 0.101 0.000 1.242 95 N CA -0.376 52.701 53.050 0.043 0.000 0.959 95 N CB 0.370 38.879 38.487 0.037 0.000 1.201 95 N HN 0.424 nan 8.380 nan 0.000 0.511 96 I N -0.663 119.956 120.570 0.083 0.000 2.264 96 I HA -0.258 3.912 4.170 -0.000 0.000 0.248 96 I C 2.170 178.412 176.117 0.208 0.000 1.111 96 I CA 1.618 63.008 61.300 0.151 0.000 1.382 96 I CB -1.000 37.060 38.000 0.100 0.000 1.060 96 I HN 0.819 nan 8.210 nan 0.000 0.418 97 K N 1.807 122.286 120.400 0.131 0.000 2.057 97 K HA -0.194 4.126 4.320 -0.000 0.000 0.207 97 K C 1.792 178.459 176.600 0.112 0.000 1.049 97 K CA 1.673 58.023 56.287 0.105 0.000 0.931 97 K CB -0.083 32.456 32.500 0.066 0.000 0.714 97 K HN 0.334 nan 8.250 nan 0.000 0.440 98 E N -0.041 120.237 120.200 0.130 0.000 2.107 98 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 98 E C 1.799 178.515 176.600 0.193 0.000 0.982 98 E CA 0.962 57.437 56.400 0.126 0.000 0.809 98 E CB -0.239 29.531 29.700 0.118 0.000 0.756 98 E HN 0.291 nan 8.360 nan 0.000 0.459 99 F N 1.590 121.613 119.950 0.121 0.000 2.065 99 F HA -0.243 4.284 4.527 -0.000 0.000 0.298 99 F C 1.833 177.798 175.800 0.276 0.000 1.112 99 F CA 1.570 59.700 58.000 0.217 0.000 1.212 99 F CB -0.163 38.944 39.000 0.179 0.000 0.975 99 F HN -0.073 nan 8.300 nan 0.000 0.476 100 L N -0.397 120.943 121.223 0.195 0.000 2.156 100 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 100 L C 2.420 179.239 176.870 -0.086 0.000 1.095 100 L CA 1.184 56.053 54.840 0.049 0.000 0.770 100 L CB -0.759 41.364 42.059 0.106 0.000 0.914 100 L HN 0.211 nan 8.230 nan 0.000 0.439 101 Q N 0.079 119.824 119.800 -0.091 0.000 2.124 101 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 101 Q C 2.202 177.934 176.000 -0.447 0.000 0.977 101 Q CA 1.943 57.600 55.803 -0.242 0.000 0.850 101 Q CB -0.092 28.543 28.738 -0.171 0.000 0.901 101 Q HN 0.290 nan 8.270 nan 0.000 0.429 102 S N -0.713 114.849 115.700 -0.229 0.000 2.470 102 S HA 0.074 4.544 4.470 -0.000 0.000 0.225 102 S C 1.362 175.702 174.600 -0.433 0.000 1.006 102 S CA 0.219 58.325 58.200 -0.157 0.000 0.934 102 S CB -0.277 63.034 63.200 0.186 0.000 0.778 102 S HN 0.490 nan 8.310 nan 0.000 0.517 103 F N 1.677 121.152 119.950 -0.791 0.000 2.113 103 F HA -0.143 4.383 4.527 -0.000 0.000 0.297 103 F C 2.195 177.649 175.800 -0.576 0.000 1.103 103 F CA 0.691 58.046 58.000 -1.075 0.000 1.248 103 F CB -0.058 38.461 39.000 -0.801 0.000 0.999 103 F HN -0.042 nan 8.300 nan 0.000 0.475 104 V N 0.277 120.077 119.914 -0.190 0.000 2.282 104 V HA -0.408 3.712 4.120 -0.000 0.000 0.249 104 V C 2.032 178.091 176.094 -0.059 0.000 1.057 104 V CA 2.505 64.716 62.300 -0.147 0.000 1.032 104 V CB -1.063 30.661 31.823 -0.164 0.000 0.645 104 V HN 0.461 nan 8.190 nan 0.000 0.447 105 H N -1.130 117.864 119.070 -0.127 0.000 2.353 105 H HA -0.132 4.423 4.556 -0.000 0.000 0.300 105 H C 2.364 177.614 175.328 -0.129 0.000 1.090 105 H CA 1.719 57.703 56.048 -0.106 0.000 1.327 105 H CB 0.077 29.794 29.762 -0.076 0.000 1.383 105 H HN 0.355 nan 8.280 nan 0.000 0.508 106 I N 0.670 121.194 120.570 -0.077 0.000 2.394 106 I HA -0.212 3.958 4.170 -0.000 0.000 0.251 106 I C 1.796 177.856 176.117 -0.095 0.000 1.136 106 I CA 0.711 61.948 61.300 -0.105 0.000 1.425 106 I CB 0.060 37.919 38.000 -0.235 0.000 1.079 106 I HN 0.078 nan 8.210 nan 0.000 0.425 107 V N 0.898 120.713 119.914 -0.165 0.000 2.427 107 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 107 V C 2.322 178.296 176.094 -0.201 0.000 1.051 107 V CA 1.728 63.855 62.300 -0.288 0.000 1.048 107 V CB -0.675 31.069 31.823 -0.132 0.000 0.666 107 V HN 0.503 nan 8.190 nan 0.000 0.456 108 Q N -0.743 119.007 119.800 -0.082 0.000 2.119 108 Q HA -0.205 4.135 4.340 -0.000 0.000 0.201 108 Q C 2.237 178.195 176.000 -0.070 0.000 0.972 108 Q CA 1.888 57.663 55.803 -0.047 0.000 0.847 108 Q CB -0.226 28.511 28.738 -0.001 0.000 0.903 108 Q HN 0.671 nan 8.270 nan 0.000 0.433 109 M N -0.178 119.374 119.600 -0.080 0.000 2.132 109 M HA -0.144 4.336 4.480 -0.000 0.000 0.263 109 M C 1.463 177.653 176.300 -0.184 0.000 1.065 109 M CA 1.444 56.675 55.300 -0.116 0.000 1.122 109 M CB -0.011 32.521 32.600 -0.114 0.000 1.365 109 M HN 0.100 nan 8.290 nan 0.000 0.411 110 F N 1.007 120.741 119.950 -0.360 0.000 2.120 110 F HA -0.258 4.269 4.527 -0.000 0.000 0.300 110 F C 2.100 177.713 175.800 -0.311 0.000 1.095 110 F CA 1.904 59.621 58.000 -0.471 0.000 1.249 110 F CB -0.414 37.916 39.000 -1.117 0.000 0.995 110 F HN 0.147 nan 8.300 nan 0.000 0.480 111 I N -0.370 120.137 120.570 -0.104 0.000 2.226 111 I HA -0.325 3.845 4.170 -0.000 0.000 0.245 111 I C 2.340 178.469 176.117 0.020 0.000 1.100 111 I CA 1.165 62.488 61.300 0.037 0.000 1.374 111 I CB -0.585 37.448 38.000 0.054 0.000 1.057 111 I HN 0.175 nan 8.210 nan 0.000 0.413 112 N N 0.271 118.953 118.700 -0.029 0.000 2.272 112 N HA -0.173 4.567 4.740 -0.000 0.000 0.185 112 N C 1.626 177.114 175.510 -0.037 0.000 1.014 112 N CA 1.591 54.621 53.050 -0.033 0.000 0.870 112 N CB 0.066 38.519 38.487 -0.056 0.000 0.975 112 N HN 0.228 nan 8.380 nan 0.000 0.433 113 T N -0.671 113.848 114.554 -0.059 0.000 3.010 113 T HA 0.219 4.569 4.350 -0.000 0.000 0.257 113 T C 0.502 175.188 174.700 -0.023 0.000 1.020 113 T CA -0.279 61.771 62.100 -0.084 0.000 0.938 113 T CB 0.264 69.006 68.868 -0.211 0.000 1.049 113 T HN 0.029 nan 8.240 nan 0.000 0.522 114 S N 0.000 115.732 115.700 0.054 0.000 2.498 114 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 114 S CA 0.000 58.278 58.200 0.130 0.000 1.107 114 S CB 0.000 63.331 63.200 0.218 0.000 0.593 114 S HN 0.000 nan 8.310 nan 0.000 0.517