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 1d7a_1_C DATA FIRST_RESID 7 DATA SEQUENCE GARVAIVXGS KSDWATXQFA AEIFEILNVP HHVEVVSAHR TPDKLFSFAE DATA SEQUENCE SAEENGYQVI IAGAGGAAHL PGXIAAKTLV PVLGVPVQSA ALSGVDSLYS DATA SEQUENCE IVQXPRGIPV GTLAIGKAGA ANAALLAAQI LATHDKELHQ RLNDWRKAQT DATA SEQUENCE DEVLENPDPR G 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 7 G C 0.000 174.892 174.900 -0.013 0.000 0.946 7 G CA 0.000 45.081 45.100 -0.032 0.000 0.502 8 A N 2.284 125.112 122.820 0.012 0.000 2.491 8 A HA 0.521 4.841 4.320 -0.001 0.000 0.261 8 A C 1.219 178.887 177.584 0.140 0.000 1.101 8 A CA 0.035 52.119 52.037 0.079 0.000 0.772 8 A CB 0.199 19.302 19.000 0.172 0.000 1.043 8 A HN 0.735 nan 8.150 nan 0.000 0.501 9 R N 1.673 122.229 120.500 0.094 0.000 2.334 9 R HA 0.207 4.547 4.340 -0.001 0.000 0.212 9 R C -0.097 176.303 176.300 0.167 0.000 0.897 9 R CA 0.267 56.440 56.100 0.121 0.000 1.056 9 R CB 0.630 30.952 30.300 0.036 0.000 1.046 9 R HN 0.489 nan 8.270 nan 0.000 0.513 10 V N 0.461 120.426 119.914 0.085 0.000 2.638 10 V HA 0.725 4.845 4.120 -0.001 0.000 0.306 10 V C -1.483 174.555 176.094 -0.093 0.000 1.052 10 V CA -0.796 61.490 62.300 -0.023 0.000 0.885 10 V CB 1.718 33.444 31.823 -0.161 0.000 0.999 10 V HN 0.111 nan 8.190 nan 0.000 0.424 11 A N 7.389 130.059 122.820 -0.250 0.000 2.304 11 A HA 0.853 5.173 4.320 -0.001 0.000 0.323 11 A C -0.684 176.893 177.584 -0.012 0.000 1.195 11 A CA -0.601 51.278 52.037 -0.264 0.000 0.826 11 A CB 0.814 19.443 19.000 -0.619 0.000 1.184 11 A HN 0.837 nan 8.150 nan 0.000 0.496 12 I N 4.066 124.660 120.570 0.040 0.000 2.354 12 I HA 0.389 4.559 4.170 -0.001 0.000 0.286 12 I C 0.052 176.155 176.117 -0.023 0.000 1.007 12 I CA -0.635 60.706 61.300 0.068 0.000 1.167 12 I CB 1.324 39.423 38.000 0.165 0.000 1.320 12 I HN 0.569 nan 8.210 nan 0.000 0.458 16 S N -0.271 115.427 115.700 -0.004 0.000 2.588 16 S HA 0.403 4.872 4.470 -0.001 0.000 0.275 16 S C 0.668 175.285 174.600 0.029 0.000 1.130 16 S CA -0.341 57.863 58.200 0.007 0.000 0.855 16 S CB 2.063 65.272 63.200 0.016 0.000 1.116 16 S HN 0.449 nan 8.310 nan 0.000 0.472 17 K N 0.155 120.567 120.400 0.020 0.000 2.362 17 K HA -0.040 4.280 4.320 -0.001 0.000 0.200 17 K C 1.531 178.194 176.600 0.105 0.000 1.046 17 K CA 1.541 57.850 56.287 0.037 0.000 0.952 17 K CB -0.322 32.173 32.500 -0.008 0.000 0.753 17 K HN 0.489 nan 8.250 nan 0.000 0.466 18 S N 0.769 116.515 115.700 0.077 0.000 2.522 18 S HA -0.052 4.418 4.470 -0.001 0.000 0.227 18 S C 1.037 175.693 174.600 0.094 0.000 0.986 18 S CA 0.645 58.894 58.200 0.081 0.000 0.929 18 S CB 0.009 63.237 63.200 0.047 0.000 0.769 18 S HN 0.195 nan 8.310 nan 0.000 0.529 19 D N 0.479 120.942 120.400 0.105 0.000 2.347 19 D HA 0.030 4.670 4.640 -0.001 0.000 0.213 19 D C 1.177 177.562 176.300 0.142 0.000 0.985 19 D CA 0.125 54.181 54.000 0.094 0.000 0.879 19 D CB -0.364 40.480 40.800 0.073 0.000 0.919 19 D HN 0.588 nan 8.370 nan 0.000 0.526 20 W N 1.783 123.076 121.300 -0.012 0.000 2.392 20 W HA -0.196 4.464 4.660 -0.001 0.000 0.279 20 W C 1.712 178.227 176.519 -0.006 0.000 1.225 20 W CA 1.278 58.612 57.345 -0.019 0.000 1.233 20 W CB 0.180 29.621 29.460 -0.032 0.000 1.122 20 W HN -0.029 nan 8.180 nan 0.000 0.561 21 A N 0.502 123.293 122.820 -0.048 0.000 2.019 21 A HA -0.085 4.234 4.320 -0.001 0.000 0.219 21 A C 1.214 178.771 177.584 -0.045 0.000 1.164 21 A CA 1.710 53.689 52.037 -0.097 0.000 0.644 21 A CB -0.799 18.210 19.000 0.015 0.000 0.805 21 A HN 0.179 nan 8.150 nan 0.000 0.449 25 F N 2.035 121.731 119.950 -0.422 0.000 2.502 25 F HA 0.284 4.810 4.527 -0.001 0.000 0.298 25 F C 2.396 178.015 175.800 -0.302 0.000 1.111 25 F CA 1.160 58.987 58.000 -0.288 0.000 1.445 25 F CB 0.198 39.065 39.000 -0.223 0.000 1.081 25 F HN 0.385 nan 8.300 nan 0.000 0.558 26 A N 0.060 122.767 122.820 -0.188 0.000 1.874 26 A HA 0.066 4.386 4.320 -0.001 0.000 0.214 26 A C 2.392 179.695 177.584 -0.469 0.000 1.189 26 A CA 1.300 53.145 52.037 -0.320 0.000 0.615 26 A CB -1.130 17.744 19.000 -0.211 0.000 0.830 26 A HN 0.249 nan 8.150 nan 0.000 0.443 27 A N -0.193 122.455 122.820 -0.285 0.000 1.933 27 A HA -0.171 4.149 4.320 -0.001 0.000 0.218 27 A C 1.998 179.478 177.584 -0.172 0.000 1.175 27 A CA 1.740 53.652 52.037 -0.208 0.000 0.628 27 A CB -0.527 18.536 19.000 0.105 0.000 0.814 27 A HN 0.675 nan 8.150 nan 0.000 0.444 28 E N -0.230 119.850 120.200 -0.200 0.000 2.153 28 E HA -0.178 4.172 4.350 -0.001 0.000 0.194 28 E C 1.696 178.213 176.600 -0.138 0.000 0.988 28 E CA 1.175 57.494 56.400 -0.135 0.000 0.811 28 E CB -0.117 29.485 29.700 -0.163 0.000 0.746 28 E HN 0.502 nan 8.360 nan 0.000 0.466 29 I N 0.431 120.833 120.570 -0.279 0.000 2.252 29 I HA -0.222 3.948 4.170 -0.001 0.000 0.245 29 I C 2.087 178.036 176.117 -0.279 0.000 1.102 29 I CA 1.265 62.335 61.300 -0.384 0.000 1.385 29 I CB -1.104 36.542 38.000 -0.591 0.000 1.064 29 I HN 0.211 nan 8.210 nan 0.000 0.414 30 F N 1.287 121.118 119.950 -0.197 0.000 2.234 30 F HA -0.163 4.363 4.527 -0.001 0.000 0.299 30 F C 2.503 178.299 175.800 -0.008 0.000 1.087 30 F CA 0.557 58.476 58.000 -0.135 0.000 1.340 30 F CB -0.162 38.666 39.000 -0.286 0.000 1.031 30 F HN 0.140 nan 8.300 nan 0.000 0.500 31 E N 0.822 121.134 120.200 0.187 0.000 2.051 31 E HA -0.202 4.147 4.350 -0.001 0.000 0.192 31 E C 2.165 178.827 176.600 0.104 0.000 0.991 31 E CA 1.376 57.876 56.400 0.166 0.000 0.799 31 E CB -0.170 29.605 29.700 0.126 0.000 0.748 31 E HN 0.443 nan 8.360 nan 0.000 0.449 32 I N 0.770 121.373 120.570 0.054 0.000 2.252 32 I HA -0.238 3.932 4.170 -0.001 0.000 0.245 32 I C 2.014 178.156 176.117 0.041 0.000 1.102 32 I CA 1.000 62.330 61.300 0.049 0.000 1.385 32 I CB -0.093 37.926 38.000 0.031 0.000 1.064 32 I HN 0.099 nan 8.210 nan 0.000 0.414 33 L N 0.440 121.667 121.223 0.007 0.000 2.591 33 L HA 0.061 4.400 4.340 -0.001 0.000 0.228 33 L C 0.447 177.364 176.870 0.078 0.000 1.133 33 L CA -0.006 54.847 54.840 0.022 0.000 0.880 33 L CB -0.574 41.475 42.059 -0.016 0.000 1.033 33 L HN 0.395 nan 8.230 nan 0.000 0.450 34 N N 0.866 119.627 118.700 0.102 0.000 2.708 34 N HA -0.179 4.560 4.740 -0.001 0.000 0.255 34 N C -1.188 174.378 175.510 0.094 0.000 1.046 34 N CA 0.265 53.375 53.050 0.100 0.000 0.715 34 N CB -1.103 37.429 38.487 0.074 0.000 0.895 34 N HN 0.020 nan 8.380 nan 0.000 0.545 35 V N 2.131 122.122 119.914 0.128 0.000 2.409 35 V HA 0.494 4.614 4.120 -0.001 0.000 0.291 35 V C -1.908 174.208 176.094 0.036 0.000 1.020 35 V CA -1.462 60.858 62.300 0.033 0.000 0.848 35 V CB 1.907 33.697 31.823 -0.055 0.000 0.990 35 V HN 0.214 nan 8.190 nan 0.000 0.430 36 P HA 0.238 nan 4.420 nan 0.000 0.271 36 P C -0.836 176.434 177.300 -0.050 0.000 1.220 36 P CA 0.333 63.413 63.100 -0.033 0.000 0.768 36 P CB 0.219 31.902 31.700 -0.028 0.000 0.848 37 H N 0.611 119.637 119.070 -0.074 0.000 3.016 37 H HA 0.477 5.032 4.556 -0.001 0.000 0.362 37 H C -1.510 173.878 175.328 0.101 0.000 1.233 37 H CA -0.872 55.138 56.048 -0.065 0.000 1.124 37 H CB 1.272 30.925 29.762 -0.181 0.000 1.850 37 H HN 0.430 nan 8.280 nan 0.000 0.549 38 H N 1.083 120.207 119.070 0.090 0.000 2.457 38 H HA 0.569 5.124 4.556 -0.001 0.000 0.335 38 H C -1.382 174.009 175.328 0.105 0.000 1.115 38 H CA -0.512 55.580 56.048 0.073 0.000 1.219 38 H CB 1.335 31.189 29.762 0.154 0.000 1.471 38 H HN 0.447 nan 8.280 nan 0.000 0.491 39 V N 5.157 124.845 119.914 -0.376 0.000 2.540 39 V HA 0.401 4.520 4.120 -0.001 0.000 0.302 39 V C -0.307 175.463 176.094 -0.540 0.000 1.035 39 V CA -0.691 61.435 62.300 -0.291 0.000 0.873 39 V CB 1.433 33.193 31.823 -0.104 0.000 0.992 39 V HN 0.914 nan 8.190 nan 0.000 0.428 40 E N 2.746 122.707 120.200 -0.398 0.000 2.392 40 E HA 0.600 4.949 4.350 -0.001 0.000 0.279 40 E C -2.018 174.441 176.600 -0.234 0.000 0.964 40 E CA -0.613 55.586 56.400 -0.335 0.000 0.777 40 E CB 2.626 32.130 29.700 -0.326 0.000 1.249 40 E HN 0.387 nan 8.360 nan 0.000 0.449 41 V N 3.242 123.046 119.914 -0.183 0.000 2.364 41 V HA 0.376 4.496 4.120 -0.001 0.000 0.272 41 V C -0.600 175.411 176.094 -0.138 0.000 1.036 41 V CA -0.500 61.718 62.300 -0.136 0.000 0.880 41 V CB 1.150 32.912 31.823 -0.101 0.000 0.991 41 V HN 0.435 nan 8.190 nan 0.000 0.460 42 V N 4.277 124.096 119.914 -0.158 0.000 2.443 42 V HA 0.404 4.524 4.120 -0.001 0.000 0.293 42 V C 0.071 176.104 176.094 -0.101 0.000 1.021 42 V CA -0.302 61.909 62.300 -0.148 0.000 0.848 42 V CB 1.986 33.648 31.823 -0.268 0.000 0.998 42 V HN 0.814 nan 8.190 nan 0.000 0.424 43 S N 3.630 119.288 115.700 -0.069 0.000 2.438 43 S HA 0.603 5.073 4.470 -0.001 0.000 0.293 43 S C 1.195 175.745 174.600 -0.083 0.000 1.141 43 S CA 0.152 58.308 58.200 -0.074 0.000 1.080 43 S CB 1.643 64.817 63.200 -0.043 0.000 0.978 43 S HN 0.959 nan 8.310 nan 0.000 0.479 44 A N 4.038 126.754 122.820 -0.174 0.000 1.969 44 A HA 0.008 4.327 4.320 -0.001 0.000 0.218 44 A C 1.467 178.966 177.584 -0.142 0.000 1.169 44 A CA 1.436 53.359 52.037 -0.191 0.000 0.635 44 A CB -0.721 18.089 19.000 -0.317 0.000 0.810 44 A HN 1.014 nan 8.150 nan 0.000 0.445 45 H N -2.019 117.054 119.070 0.006 0.000 2.516 45 H HA 0.194 4.749 4.556 -0.001 0.000 0.284 45 H C 2.234 177.554 175.328 -0.014 0.000 0.999 45 H CA 0.435 56.479 56.048 -0.007 0.000 1.303 45 H CB 0.270 30.014 29.762 -0.030 0.000 1.452 45 H HN 0.322 nan 8.280 nan 0.000 0.530 46 R N 0.550 121.100 120.500 0.082 0.000 2.173 46 R HA 0.034 4.374 4.340 -0.001 0.000 0.208 46 R C 0.418 176.728 176.300 0.017 0.000 1.035 46 R CA 1.443 57.567 56.100 0.040 0.000 1.004 46 R CB 0.515 30.829 30.300 0.024 0.000 0.917 46 R HN 0.198 nan 8.270 nan 0.000 0.462 47 T N -1.845 112.712 114.554 0.006 0.000 3.585 47 T HA 0.250 4.600 4.350 -0.001 0.000 0.252 47 T C -2.124 172.576 174.700 -0.001 0.000 1.382 47 T CA -1.550 60.551 62.100 0.001 0.000 1.584 47 T CB 1.316 70.185 68.868 0.001 0.000 0.892 47 T HN -0.117 nan 8.240 nan 0.000 0.671 48 P HA -0.059 nan 4.420 nan 0.000 0.220 48 P C 0.695 177.926 177.300 -0.116 0.000 1.148 48 P CA 0.954 64.014 63.100 -0.067 0.000 0.803 48 P CB 0.354 31.994 31.700 -0.101 0.000 0.782 49 D N 0.338 120.693 120.400 -0.074 0.000 2.123 49 D HA -0.116 4.524 4.640 -0.001 0.000 0.200 49 D C 2.024 178.377 176.300 0.087 0.000 0.976 49 D CA 1.051 55.030 54.000 -0.035 0.000 0.831 49 D CB -0.312 40.477 40.800 -0.018 0.000 0.974 49 D HN 0.261 nan 8.370 nan 0.000 0.469 50 K N 0.854 121.305 120.400 0.084 0.000 2.148 50 K HA -0.074 4.245 4.320 -0.001 0.000 0.204 50 K C 2.275 179.000 176.600 0.208 0.000 1.050 50 K CA 0.383 56.748 56.287 0.130 0.000 0.942 50 K CB -0.123 32.426 32.500 0.081 0.000 0.724 50 K HN 0.072 nan 8.250 nan 0.000 0.446 51 L N 0.301 121.641 121.223 0.196 0.000 2.042 51 L HA -0.183 4.156 4.340 -0.001 0.000 0.210 51 L C 1.965 179.103 176.870 0.447 0.000 1.076 51 L CA 1.271 56.281 54.840 0.282 0.000 0.749 51 L CB -0.229 41.973 42.059 0.238 0.000 0.893 51 L HN 0.141 nan 8.230 nan 0.000 0.432 52 F N 0.241 120.261 119.950 0.116 0.000 2.113 52 F HA -0.189 4.338 4.527 0.000 0.000 0.297 52 F C 3.035 178.893 175.800 0.096 0.000 1.103 52 F CA 1.259 59.316 58.000 0.096 0.000 1.248 52 F CB -1.164 37.875 39.000 0.065 0.000 0.999 52 F HN 0.284 nan 8.300 nan 0.000 0.475 53 S N -0.050 115.829 115.700 0.298 0.000 2.368 53 S HA -0.270 4.199 4.470 -0.001 0.000 0.225 53 S C 2.069 176.768 174.600 0.165 0.000 1.030 53 S CA 1.101 59.412 58.200 0.185 0.000 0.999 53 S CB -1.630 61.667 63.200 0.161 0.000 0.844 53 S HN 0.327 nan 8.310 nan 0.000 0.459 54 F N 3.225 123.241 119.950 0.111 0.000 2.095 54 F HA 0.021 4.548 4.527 -0.000 0.000 0.298 54 F C 2.527 178.386 175.800 0.097 0.000 1.104 54 F CA 1.116 59.182 58.000 0.110 0.000 1.232 54 F CB -0.954 38.117 39.000 0.118 0.000 0.987 54 F HN 0.288 nan 8.300 nan 0.000 0.475 55 A N 0.160 123.010 122.820 0.051 0.000 1.873 55 A HA -0.185 4.135 4.320 -0.001 0.000 0.215 55 A C 2.098 179.595 177.584 -0.146 0.000 1.186 55 A CA 1.779 53.768 52.037 -0.080 0.000 0.616 55 A CB -0.971 18.044 19.000 0.026 0.000 0.823 55 A HN 0.564 nan 8.150 nan 0.000 0.442 56 E N 0.262 120.402 120.200 -0.100 0.000 2.118 56 E HA -0.144 4.206 4.350 -0.001 0.000 0.195 56 E C 1.933 178.469 176.600 -0.106 0.000 0.992 56 E CA 1.506 57.847 56.400 -0.099 0.000 0.804 56 E CB -0.164 29.500 29.700 -0.059 0.000 0.741 56 E HN 0.755 nan 8.360 nan 0.000 0.458 57 S N -0.400 115.226 115.700 -0.125 0.000 2.577 57 S HA 0.341 4.811 4.470 -0.001 0.000 0.219 57 S C 1.754 176.232 174.600 -0.205 0.000 0.962 57 S CA 0.157 58.274 58.200 -0.138 0.000 0.921 57 S CB 0.727 63.868 63.200 -0.099 0.000 0.789 57 S HN 0.243 nan 8.310 nan 0.000 0.497 58 A N 2.369 125.038 122.820 -0.252 0.000 1.908 58 A HA -0.106 4.214 4.320 -0.001 0.000 0.218 58 A C 2.180 179.680 177.584 -0.140 0.000 1.181 58 A CA 1.557 53.477 52.037 -0.195 0.000 0.627 58 A CB -0.571 18.304 19.000 -0.208 0.000 0.818 58 A HN 0.632 nan 8.150 nan 0.000 0.445 59 E N -0.493 119.632 120.200 -0.125 0.000 2.047 59 E HA -0.195 4.155 4.350 -0.001 0.000 0.191 59 E C 2.028 178.538 176.600 -0.151 0.000 0.987 59 E CA 1.409 57.742 56.400 -0.111 0.000 0.799 59 E CB -0.170 29.481 29.700 -0.082 0.000 0.752 59 E HN 0.720 nan 8.360 nan 0.000 0.449 60 E N 0.895 121.003 120.200 -0.153 0.000 2.110 60 E HA -0.140 4.210 4.350 -0.001 0.000 0.193 60 E C 1.336 177.804 176.600 -0.219 0.000 0.988 60 E CA 0.954 57.262 56.400 -0.154 0.000 0.804 60 E CB -0.186 29.440 29.700 -0.123 0.000 0.745 60 E HN 0.257 nan 8.360 nan 0.000 0.458 61 N N -0.448 118.062 118.700 -0.317 0.000 2.571 61 N HA -0.009 4.731 4.740 -0.001 0.000 0.189 61 N C 0.662 175.792 175.510 -0.634 0.000 1.154 61 N CA 0.279 53.033 53.050 -0.493 0.000 0.907 61 N CB 0.301 38.396 38.487 -0.653 0.000 0.977 61 N HN 0.289 nan 8.380 nan 0.000 0.449 62 G N 0.209 108.750 108.800 -0.431 0.000 2.159 62 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.256 62 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.256 62 G C -0.236 174.525 174.900 -0.230 0.000 0.977 62 G CA -0.313 44.603 45.100 -0.307 0.000 0.652 62 G HN 0.413 nan 8.290 nan 0.000 0.531 63 Y N 0.293 120.549 120.300 -0.074 0.000 2.346 63 Y HA 0.407 4.956 4.550 -0.001 0.000 0.330 63 Y C 1.750 177.626 175.900 -0.040 0.000 1.178 63 Y CA 0.092 58.164 58.100 -0.047 0.000 1.331 63 Y CB 0.725 39.161 38.460 -0.040 0.000 1.253 63 Y HN 0.190 nan 8.280 nan 0.000 0.529 64 Q N 1.415 121.308 119.800 0.156 0.000 2.214 64 Q HA 0.281 4.621 4.340 -0.001 0.000 0.229 64 Q C -1.014 175.033 176.000 0.078 0.000 0.835 64 Q CA 0.090 55.939 55.803 0.077 0.000 0.953 64 Q CB 1.374 30.137 28.738 0.042 0.000 1.131 64 Q HN 0.429 nan 8.270 nan 0.000 0.501 65 V N 1.139 121.110 119.914 0.096 0.000 2.924 65 V HA 0.411 4.531 4.120 -0.001 0.000 0.300 65 V C -1.229 174.906 176.094 0.070 0.000 1.227 65 V CA -0.655 61.693 62.300 0.080 0.000 0.954 65 V CB 2.470 34.345 31.823 0.085 0.000 1.055 65 V HN 0.081 nan 8.190 nan 0.000 0.429 66 I N 4.647 125.262 120.570 0.075 0.000 2.465 66 I HA 0.548 4.718 4.170 -0.001 0.000 0.291 66 I C -0.858 175.311 176.117 0.086 0.000 1.014 66 I CA -0.499 60.849 61.300 0.080 0.000 1.093 66 I CB 2.128 40.204 38.000 0.128 0.000 1.267 66 I HN 0.433 nan 8.210 nan 0.000 0.431 67 I N 5.787 126.409 120.570 0.085 0.000 2.354 67 I HA 0.508 4.677 4.170 -0.001 0.000 0.286 67 I C 0.058 176.208 176.117 0.055 0.000 1.007 67 I CA -0.341 61.005 61.300 0.075 0.000 1.167 67 I CB 1.479 39.535 38.000 0.093 0.000 1.320 67 I HN 0.593 nan 8.210 nan 0.000 0.458 68 A N 5.100 127.948 122.820 0.047 0.000 2.287 68 A HA 0.822 5.141 4.320 -0.001 0.000 0.317 68 A C 0.046 177.644 177.584 0.024 0.000 1.220 68 A CA -0.473 51.581 52.037 0.030 0.000 0.835 68 A CB 1.067 20.091 19.000 0.040 0.000 1.180 68 A HN 0.763 nan 8.150 nan 0.000 0.500 69 G N 0.439 109.249 108.800 0.017 0.000 2.420 69 G HA2 0.827 4.787 3.960 -0.001 0.000 0.331 69 G HA3 0.827 4.787 3.960 -0.001 0.000 0.331 69 G C -0.455 174.452 174.900 0.011 0.000 1.168 69 G CA 0.004 45.114 45.100 0.017 0.000 0.936 69 G HN 1.851 nan 8.290 nan 0.000 0.479 70 A N 0.084 122.911 122.820 0.012 0.000 2.597 70 A HA 0.909 5.228 4.320 -0.001 0.000 0.292 70 A C -0.231 177.360 177.584 0.010 0.000 1.057 70 A CA -0.015 52.026 52.037 0.006 0.000 0.674 70 A CB 1.228 20.227 19.000 -0.001 0.000 1.278 70 A HN 1.859 nan 8.150 nan 0.000 0.416 71 G N -0.984 107.820 108.800 0.007 0.000 2.630 71 G HA2 0.848 4.807 3.960 -0.001 0.000 0.296 71 G HA3 0.848 4.807 3.960 -0.001 0.000 0.296 71 G C 0.659 175.564 174.900 0.008 0.000 1.285 71 G CA 0.310 45.413 45.100 0.005 0.000 0.958 71 G HN 2.502 nan 8.290 nan 0.000 0.479 72 G N -0.179 108.624 108.800 0.004 0.000 2.550 72 G HA2 0.231 4.191 3.960 -0.001 0.000 0.277 72 G HA3 0.231 4.191 3.960 -0.001 0.000 0.277 72 G C 0.844 175.759 174.900 0.024 0.000 1.190 72 G CA 0.563 45.666 45.100 0.005 0.000 0.971 72 G HN 2.136 nan 8.290 nan 0.000 0.559 73 A N 0.599 123.424 122.820 0.008 0.000 2.906 73 A HA 0.686 5.006 4.320 -0.001 0.000 0.289 73 A C 0.942 178.510 177.584 -0.027 0.000 1.675 73 A CA 1.384 53.432 52.037 0.018 0.000 1.372 73 A CB -0.772 18.178 19.000 -0.084 0.000 1.091 73 A HN 2.355 nan 8.150 nan 0.000 0.579 74 A N 2.527 125.412 122.820 0.107 0.000 2.797 74 A HA 0.404 4.724 4.320 -0.001 0.000 0.296 74 A C 0.620 178.364 177.584 0.267 0.000 1.580 74 A CA -0.322 51.781 52.037 0.110 0.000 1.277 74 A CB -0.489 18.561 19.000 0.083 0.000 1.101 74 A HN 0.787 nan 8.150 nan 0.000 0.562 75 H N 1.875 120.971 119.070 0.043 0.000 2.525 75 H HA -0.013 4.543 4.556 -0.000 0.000 0.275 75 H C 1.736 177.061 175.328 -0.006 0.000 0.984 75 H CA 0.800 56.873 56.048 0.041 0.000 1.264 75 H CB -0.166 29.660 29.762 0.107 0.000 1.432 75 H HN 0.618 nan 8.280 nan 0.000 0.549 76 L N 1.835 123.092 121.223 0.057 0.000 1.978 76 L HA -0.122 4.218 4.340 -0.001 0.000 0.218 76 L C -0.728 176.181 176.870 0.064 0.000 1.075 76 L CA 2.041 56.897 54.840 0.026 0.000 0.767 76 L CB -1.273 40.770 42.059 -0.026 0.000 0.890 76 L HN 0.136 nan 8.230 nan 0.000 0.434 77 P HA -0.076 nan 4.420 nan 0.000 0.215 77 P C 0.762 178.106 177.300 0.073 0.000 1.157 77 P CA 1.551 64.692 63.100 0.068 0.000 0.874 77 P CB -0.441 31.295 31.700 0.061 0.000 0.790 81 A N 1.162 124.012 122.820 0.051 0.000 2.024 81 A HA 0.025 4.344 4.320 -0.001 0.000 0.220 81 A C 2.191 179.776 177.584 0.001 0.000 1.164 81 A CA 2.160 54.214 52.037 0.028 0.000 0.643 81 A CB -0.485 18.535 19.000 0.034 0.000 0.806 81 A HN 0.488 nan 8.150 nan 0.000 0.451 82 A N -1.237 121.580 122.820 -0.005 0.000 2.067 82 A HA 0.040 4.360 4.320 -0.001 0.000 0.217 82 A C 1.793 179.325 177.584 -0.088 0.000 1.156 82 A CA 1.112 53.131 52.037 -0.029 0.000 0.683 82 A CB -0.032 18.964 19.000 -0.007 0.000 0.808 82 A HN 0.252 nan 8.150 nan 0.000 0.455 83 K N -0.544 119.782 120.400 -0.124 0.000 2.373 83 K HA 0.156 4.476 4.320 -0.001 0.000 0.202 83 K C -0.101 176.418 176.600 -0.134 0.000 1.025 83 K CA 0.366 56.530 56.287 -0.206 0.000 1.115 83 K CB 0.478 32.752 32.500 -0.376 0.000 0.858 83 K HN 0.365 nan 8.250 nan 0.000 0.525 84 T N -0.689 113.819 114.554 -0.077 0.000 2.853 84 T HA 0.417 4.767 4.350 -0.001 0.000 0.311 84 T C -0.238 174.443 174.700 -0.033 0.000 1.307 84 T CA -0.581 61.484 62.100 -0.058 0.000 1.019 84 T CB 1.125 69.961 68.868 -0.053 0.000 1.264 84 T HN -0.036 nan 8.240 nan 0.000 0.497 85 L N 2.323 123.528 121.223 -0.029 0.000 2.640 85 L HA 0.373 4.713 4.340 -0.001 0.000 0.230 85 L C 0.279 177.146 176.870 -0.004 0.000 1.123 85 L CA -0.082 54.749 54.840 -0.016 0.000 0.900 85 L CB 0.751 42.799 42.059 -0.019 0.000 1.146 85 L HN 0.388 nan 8.230 nan 0.000 0.484 86 V N 1.716 121.629 119.914 -0.000 0.000 2.521 86 V HA 0.104 4.223 4.120 -0.001 0.000 0.286 86 V C -1.901 174.212 176.094 0.031 0.000 1.034 86 V CA -1.289 61.022 62.300 0.018 0.000 1.045 86 V CB 0.409 32.250 31.823 0.029 0.000 0.974 86 V HN 0.061 nan 8.190 nan 0.000 0.480 87 P HA 0.050 nan 4.420 nan 0.000 0.261 87 P C -0.660 176.671 177.300 0.052 0.000 1.183 87 P CA 0.334 63.458 63.100 0.041 0.000 0.761 87 P CB 0.316 32.043 31.700 0.044 0.000 0.785 88 V N 5.734 125.679 119.914 0.051 0.000 2.435 88 V HA 0.357 4.477 4.120 -0.001 0.000 0.290 88 V C 0.204 176.330 176.094 0.053 0.000 1.030 88 V CA -0.508 61.828 62.300 0.060 0.000 0.881 88 V CB 1.396 33.257 31.823 0.064 0.000 0.983 88 V HN 0.327 nan 8.190 nan 0.000 0.445 89 L N 4.356 125.613 121.223 0.056 0.000 2.325 89 L HA 0.744 5.084 4.340 -0.001 0.000 0.281 89 L C 0.604 177.499 176.870 0.042 0.000 1.004 89 L CA -0.384 54.483 54.840 0.046 0.000 0.823 89 L CB 1.761 43.847 42.059 0.045 0.000 1.236 89 L HN 0.756 nan 8.230 nan 0.000 0.415 90 G N 2.378 111.200 108.800 0.037 0.000 2.371 90 G HA2 0.583 4.543 3.960 -0.001 0.000 0.326 90 G HA3 0.583 4.543 3.960 -0.001 0.000 0.326 90 G C -0.877 174.037 174.900 0.023 0.000 1.127 90 G CA -0.355 44.766 45.100 0.035 0.000 0.885 90 G HN 0.288 nan 8.290 nan 0.000 0.477 91 V N 3.770 123.695 119.914 0.018 0.000 2.376 91 V HA 0.308 4.427 4.120 -0.001 0.000 0.287 91 V C -2.261 173.837 176.094 0.005 0.000 1.015 91 V CA -1.571 60.731 62.300 0.004 0.000 0.834 91 V CB 2.159 33.979 31.823 -0.006 0.000 1.001 91 V HN 0.579 nan 8.190 nan 0.000 0.428 92 P HA 0.219 nan 4.420 nan 0.000 0.281 92 P C -0.401 176.890 177.300 -0.014 0.000 1.286 92 P CA -0.028 63.072 63.100 -0.001 0.000 0.772 92 P CB 0.849 32.546 31.700 -0.005 0.000 0.862 93 V N 4.649 124.558 119.914 -0.009 0.000 2.498 93 V HA 0.108 4.228 4.120 -0.001 0.000 0.279 93 V C 0.854 176.936 176.094 -0.020 0.000 1.048 93 V CA -0.342 61.950 62.300 -0.013 0.000 0.967 93 V CB 0.911 32.734 31.823 -0.001 0.000 0.988 93 V HN 0.519 nan 8.190 nan 0.000 0.473 94 Q N 3.399 123.182 119.800 -0.029 0.000 2.244 94 Q HA 0.121 4.461 4.340 -0.001 0.000 0.276 94 Q C 0.418 176.403 176.000 -0.026 0.000 1.122 94 Q CA -0.216 55.567 55.803 -0.034 0.000 0.920 94 Q CB 0.469 29.182 28.738 -0.041 0.000 1.186 94 Q HN 0.969 nan 8.270 nan 0.000 0.393 95 S N 2.753 118.436 115.700 -0.028 0.000 2.617 95 S HA 0.465 4.934 4.470 -0.001 0.000 0.269 95 S C 0.918 175.504 174.600 -0.023 0.000 1.292 95 S CA -0.351 57.836 58.200 -0.022 0.000 1.010 95 S CB 1.650 64.836 63.200 -0.024 0.000 0.944 95 S HN 0.717 nan 8.310 nan 0.000 0.536 96 A N 2.651 125.461 122.820 -0.017 0.000 1.828 96 A HA 0.151 4.470 4.320 -0.001 0.000 0.215 96 A C 2.413 179.986 177.584 -0.019 0.000 1.203 96 A CA 1.860 53.888 52.037 -0.016 0.000 0.614 96 A CB -1.759 17.235 19.000 -0.011 0.000 0.844 96 A HN 1.387 nan 8.150 nan 0.000 0.445 97 A N -0.705 122.104 122.820 -0.018 0.000 1.858 97 A HA 0.004 4.324 4.320 -0.001 0.000 0.216 97 A C 2.004 179.572 177.584 -0.026 0.000 1.190 97 A CA 1.637 53.663 52.037 -0.018 0.000 0.617 97 A CB -0.629 18.362 19.000 -0.014 0.000 0.827 97 A HN 0.481 nan 8.150 nan 0.000 0.443 98 L N -0.527 120.676 121.223 -0.033 0.000 2.592 98 L HA 0.103 4.442 4.340 -0.001 0.000 0.227 98 L C 0.577 177.408 176.870 -0.064 0.000 1.127 98 L CA 0.328 55.138 54.840 -0.049 0.000 0.884 98 L CB -0.029 41.995 42.059 -0.058 0.000 1.065 98 L HN 0.324 nan 8.230 nan 0.000 0.457 99 S N 0.578 116.246 115.700 -0.052 0.000 3.641 99 S HA -0.221 4.248 4.470 -0.001 0.000 0.346 99 S C 1.327 175.886 174.600 -0.069 0.000 1.074 99 S CA 0.712 58.879 58.200 -0.054 0.000 1.026 99 S CB -1.481 61.688 63.200 -0.052 0.000 0.908 99 S HN 0.886 nan 8.310 nan 0.000 0.479 100 G N -1.891 106.866 108.800 -0.070 0.000 2.179 100 G HA2 -0.356 3.604 3.960 -0.001 0.000 0.260 100 G HA3 -0.356 3.604 3.960 -0.001 0.000 0.260 100 G C 0.733 175.556 174.900 -0.127 0.000 0.977 100 G CA 0.384 45.438 45.100 -0.078 0.000 0.641 100 G HN 0.978 nan 8.290 nan 0.000 0.533 101 V N 2.144 121.948 119.914 -0.183 0.000 2.427 101 V HA -0.119 4.000 4.120 -0.001 0.000 0.248 101 V C 2.784 178.614 176.094 -0.440 0.000 1.051 101 V CA 2.771 64.853 62.300 -0.363 0.000 1.048 101 V CB -0.370 31.228 31.823 -0.375 0.000 0.666 101 V HN 0.723 nan 8.190 nan 0.000 0.456 102 D N -0.278 119.991 120.400 -0.219 0.000 2.178 102 D HA -0.125 4.515 4.640 -0.001 0.000 0.202 102 D C 2.069 178.357 176.300 -0.020 0.000 0.974 102 D CA 1.527 55.470 54.000 -0.094 0.000 0.841 102 D CB -0.518 40.266 40.800 -0.027 0.000 0.953 102 D HN 0.413 nan 8.370 nan 0.000 0.478 103 S N 0.324 116.003 115.700 -0.036 0.000 2.368 103 S HA -0.073 4.397 4.470 -0.001 0.000 0.224 103 S C 1.806 176.423 174.600 0.029 0.000 1.029 103 S CA 0.629 58.834 58.200 0.008 0.000 0.988 103 S CB -0.410 62.784 63.200 -0.010 0.000 0.838 103 S HN 0.221 nan 8.310 nan 0.000 0.462 104 L N 1.049 122.262 121.223 -0.016 0.000 1.989 104 L HA -0.100 4.240 4.340 -0.001 0.000 0.211 104 L C 2.028 179.008 176.870 0.182 0.000 1.071 104 L CA 1.904 56.766 54.840 0.036 0.000 0.749 104 L CB -1.010 41.027 42.059 -0.036 0.000 0.890 104 L HN 0.229 nan 8.230 nan 0.000 0.431 105 Y N -0.314 120.003 120.300 0.028 0.000 2.274 105 Y HA -0.115 4.435 4.550 -0.001 0.000 0.290 105 Y C 2.863 178.789 175.900 0.043 0.000 1.145 105 Y CA 0.982 59.101 58.100 0.031 0.000 1.203 105 Y CB -1.325 37.152 38.460 0.030 0.000 0.984 105 Y HN 0.261 nan 8.280 nan 0.000 0.533 106 S N -0.170 115.663 115.700 0.223 0.000 2.402 106 S HA -0.069 4.401 4.470 -0.001 0.000 0.229 106 S C 2.048 176.731 174.600 0.140 0.000 1.021 106 S CA 1.087 59.395 58.200 0.180 0.000 0.974 106 S CB -0.192 63.130 63.200 0.203 0.000 0.800 106 S HN 0.360 nan 8.310 nan 0.000 0.484 107 I N -0.243 120.401 120.570 0.122 0.000 2.556 107 I HA 0.024 4.194 4.170 -0.001 0.000 0.251 107 I C 2.239 178.403 176.117 0.078 0.000 1.105 107 I CA 0.471 61.826 61.300 0.091 0.000 1.436 107 I CB -0.303 37.742 38.000 0.075 0.000 1.139 107 I HN 0.123 nan 8.210 nan 0.000 0.438 108 V N 0.736 120.705 119.914 0.091 0.000 2.453 108 V HA -0.117 4.003 4.120 -0.001 0.000 0.247 108 V C 1.479 177.601 176.094 0.048 0.000 1.048 108 V CA 1.328 63.672 62.300 0.072 0.000 1.049 108 V CB -0.217 31.660 31.823 0.090 0.000 0.672 108 V HN 0.325 nan 8.190 nan 0.000 0.457 112 R N 0.146 120.645 120.500 -0.001 0.000 2.502 112 R HA 0.384 4.723 4.340 -0.001 0.000 0.292 112 R C 0.988 177.289 176.300 0.001 0.000 0.998 112 R CA 1.991 58.091 56.100 0.000 0.000 1.056 112 R CB -0.544 29.756 30.300 -0.001 0.000 0.939 112 R HN 0.850 nan 8.270 nan 0.000 0.411 113 G N 3.878 112.679 108.800 0.002 0.000 2.796 113 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.198 113 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.198 113 G C -0.338 174.564 174.900 0.002 0.000 1.062 113 G CA -0.147 44.954 45.100 0.002 0.000 0.752 113 G HN 0.508 nan 8.290 nan 0.000 0.487 114 I N 4.360 124.933 120.570 0.004 0.000 2.502 114 I HA 0.430 4.599 4.170 -0.001 0.000 0.276 114 I C -1.861 174.263 176.117 0.012 0.000 1.057 114 I CA -2.134 59.170 61.300 0.006 0.000 1.163 114 I CB 1.682 39.685 38.000 0.006 0.000 1.288 114 I HN 0.080 nan 8.210 nan 0.000 0.479 115 P HA 0.435 nan 4.420 nan 0.000 0.277 115 P C -0.934 176.382 177.300 0.026 0.000 1.240 115 P CA -0.354 62.758 63.100 0.019 0.000 0.798 115 P CB 2.097 33.808 31.700 0.018 0.000 0.979 116 V N 1.245 121.177 119.914 0.029 0.000 2.577 116 V HA 0.378 4.498 4.120 -0.001 0.000 0.294 116 V C 0.523 176.638 176.094 0.034 0.000 1.052 116 V CA -0.708 61.613 62.300 0.035 0.000 0.891 116 V CB 1.777 33.624 31.823 0.041 0.000 1.017 116 V HN 0.844 nan 8.190 nan 0.000 0.436 117 G N 2.759 111.580 108.800 0.034 0.000 2.372 117 G HA2 0.461 4.421 3.960 -0.001 0.000 0.286 117 G HA3 0.461 4.421 3.960 -0.001 0.000 0.286 117 G C 0.079 174.997 174.900 0.030 0.000 1.153 117 G CA 0.046 45.165 45.100 0.031 0.000 0.985 117 G HN 0.581 nan 8.290 nan 0.000 0.429 118 T N 3.858 118.429 114.554 0.030 0.000 2.837 118 T HA 0.491 4.841 4.350 -0.001 0.000 0.285 118 T C 0.275 174.986 174.700 0.019 0.000 0.984 118 T CA -0.558 61.559 62.100 0.029 0.000 1.049 118 T CB 1.555 70.446 68.868 0.038 0.000 0.947 118 T HN 0.100 nan 8.240 nan 0.000 0.472 119 L N 1.425 122.655 121.223 0.011 0.000 2.347 119 L HA 0.739 5.078 4.340 -0.001 0.000 0.268 119 L C 1.037 177.903 176.870 -0.007 0.000 1.019 119 L CA -1.072 53.767 54.840 -0.002 0.000 0.806 119 L CB 0.514 42.565 42.059 -0.013 0.000 1.339 119 L HN 0.778 nan 8.230 nan 0.000 0.463 120 A N 0.377 123.186 122.820 -0.019 0.000 2.475 120 A HA 0.232 4.552 4.320 -0.001 0.000 0.239 120 A C 0.193 177.757 177.584 -0.035 0.000 1.087 120 A CA -0.050 51.971 52.037 -0.027 0.000 0.779 120 A CB -0.289 18.689 19.000 -0.037 0.000 1.036 120 A HN 0.525 nan 8.150 nan 0.000 0.506 121 I N 1.373 121.919 120.570 -0.040 0.000 2.496 121 I HA 0.463 4.633 4.170 -0.001 0.000 0.285 121 I C 1.169 177.247 176.117 -0.065 0.000 1.080 121 I CA 1.289 62.561 61.300 -0.047 0.000 1.404 121 I CB -0.005 37.965 38.000 -0.051 0.000 1.403 121 I HN 1.160 nan 8.210 nan 0.000 0.539 122 G N 5.795 114.556 108.800 -0.065 0.000 2.615 122 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.218 122 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.218 122 G C 0.571 175.398 174.900 -0.123 0.000 1.339 122 G CA 0.093 45.140 45.100 -0.089 0.000 0.884 122 G HN 0.826 nan 8.290 nan 0.000 0.559 123 K N -0.356 119.920 120.400 -0.205 0.000 2.152 123 K HA 0.114 4.434 4.320 -0.001 0.000 0.206 123 K C 2.563 178.975 176.600 -0.313 0.000 1.048 123 K CA 2.481 58.553 56.287 -0.360 0.000 0.933 123 K CB -0.352 31.659 32.500 -0.815 0.000 0.721 123 K HN 1.334 nan 8.250 nan 0.000 0.447 124 A N 1.649 124.327 122.820 -0.236 0.000 1.930 124 A HA 0.005 4.325 4.320 -0.001 0.000 0.217 124 A C 2.492 180.012 177.584 -0.107 0.000 1.175 124 A CA 1.525 53.466 52.037 -0.160 0.000 0.627 124 A CB -1.036 17.891 19.000 -0.122 0.000 0.815 124 A HN 0.556 nan 8.150 nan 0.000 0.443 125 G N -0.877 107.867 108.800 -0.093 0.000 2.464 125 G HA2 0.149 4.109 3.960 -0.001 0.000 0.217 125 G HA3 0.149 4.109 3.960 -0.001 0.000 0.217 125 G C 1.632 176.491 174.900 -0.068 0.000 1.138 125 G CA 1.117 46.178 45.100 -0.065 0.000 0.793 125 G HN 0.702 nan 8.290 nan 0.000 0.539 126 A N 1.335 124.110 122.820 -0.076 0.000 1.873 126 A HA 0.307 4.627 4.320 -0.001 0.000 0.215 126 A C 2.799 180.319 177.584 -0.107 0.000 1.186 126 A CA 2.117 54.113 52.037 -0.068 0.000 0.616 126 A CB -0.782 18.201 19.000 -0.030 0.000 0.823 126 A HN 0.668 nan 8.150 nan 0.000 0.442 127 A N 0.223 122.984 122.820 -0.099 0.000 1.902 127 A HA -0.214 4.106 4.320 -0.001 0.000 0.217 127 A C 1.901 179.382 177.584 -0.171 0.000 1.181 127 A CA 1.693 53.650 52.037 -0.134 0.000 0.623 127 A CB -0.865 18.091 19.000 -0.073 0.000 0.818 127 A HN 0.716 nan 8.150 nan 0.000 0.443 128 N N -0.171 118.462 118.700 -0.112 0.000 2.309 128 N HA -0.023 4.717 4.740 -0.001 0.000 0.182 128 N C 1.874 177.327 175.510 -0.094 0.000 1.018 128 N CA 0.693 53.689 53.050 -0.091 0.000 0.876 128 N CB -0.167 38.290 38.487 -0.049 0.000 0.972 128 N HN 0.521 nan 8.380 nan 0.000 0.434 129 A N 1.303 124.065 122.820 -0.097 0.000 1.898 129 A HA 0.016 4.335 4.320 -0.001 0.000 0.216 129 A C 2.340 179.865 177.584 -0.098 0.000 1.181 129 A CA 1.525 53.522 52.037 -0.066 0.000 0.620 129 A CB -0.644 18.329 19.000 -0.045 0.000 0.819 129 A HN 0.321 nan 8.150 nan 0.000 0.442 130 A N -0.269 122.394 122.820 -0.262 0.000 1.902 130 A HA -0.016 4.303 4.320 -0.001 0.000 0.217 130 A C 2.160 179.543 177.584 -0.336 0.000 1.181 130 A CA 1.458 53.159 52.037 -0.561 0.000 0.623 130 A CB -0.582 17.777 19.000 -1.069 0.000 0.818 130 A HN 0.458 nan 8.150 nan 0.000 0.443 131 L N -1.179 119.873 121.223 -0.285 0.000 2.093 131 L HA -0.135 4.205 4.340 -0.001 0.000 0.208 131 L C 2.504 179.327 176.870 -0.077 0.000 1.085 131 L CA 0.894 55.608 54.840 -0.209 0.000 0.755 131 L CB -0.381 41.548 42.059 -0.216 0.000 0.904 131 L HN 0.437 nan 8.230 nan 0.000 0.435 132 L N -0.121 121.075 121.223 -0.044 0.000 2.109 132 L HA -0.055 4.284 4.340 -0.001 0.000 0.207 132 L C 2.570 179.466 176.870 0.043 0.000 1.086 132 L CA 1.829 56.671 54.840 0.003 0.000 0.760 132 L CB -0.638 41.425 42.059 0.007 0.000 0.910 132 L HN 0.121 nan 8.230 nan 0.000 0.437 133 A N -0.537 122.329 122.820 0.077 0.000 1.898 133 A HA -0.052 4.268 4.320 -0.001 0.000 0.216 133 A C 2.429 180.106 177.584 0.155 0.000 1.181 133 A CA 1.555 53.679 52.037 0.145 0.000 0.620 133 A CB -1.051 18.106 19.000 0.263 0.000 0.819 133 A HN 0.514 nan 8.150 nan 0.000 0.442 134 A N -0.699 122.226 122.820 0.175 0.000 1.969 134 A HA -0.183 4.136 4.320 -0.001 0.000 0.218 134 A C 2.089 179.717 177.584 0.072 0.000 1.169 134 A CA 1.571 53.693 52.037 0.143 0.000 0.635 134 A CB -0.483 18.584 19.000 0.113 0.000 0.810 134 A HN 0.661 nan 8.150 nan 0.000 0.445 135 Q N -0.668 119.159 119.800 0.045 0.000 2.172 135 Q HA 0.003 4.342 4.340 -0.001 0.000 0.200 135 Q C 1.920 177.962 176.000 0.070 0.000 0.964 135 Q CA 1.125 56.948 55.803 0.035 0.000 0.855 135 Q CB -0.213 28.535 28.738 0.017 0.000 0.918 135 Q HN 0.738 nan 8.270 nan 0.000 0.444 136 I N 0.483 121.100 120.570 0.079 0.000 2.252 136 I HA -0.268 3.902 4.170 -0.001 0.000 0.245 136 I C 2.040 178.230 176.117 0.120 0.000 1.102 136 I CA 1.054 62.411 61.300 0.094 0.000 1.385 136 I CB -0.146 37.904 38.000 0.085 0.000 1.064 136 I HN 0.202 nan 8.210 nan 0.000 0.414 137 L N 0.535 121.824 121.223 0.109 0.000 2.093 137 L HA -0.122 4.218 4.340 -0.001 0.000 0.208 137 L C 2.726 179.678 176.870 0.137 0.000 1.085 137 L CA 1.032 55.940 54.840 0.114 0.000 0.755 137 L CB -0.706 41.401 42.059 0.080 0.000 0.904 137 L HN 0.203 nan 8.230 nan 0.000 0.435 138 A N -0.464 122.432 122.820 0.126 0.000 2.178 138 A HA -0.148 4.172 4.320 -0.001 0.000 0.218 138 A C 2.241 179.940 177.584 0.191 0.000 1.157 138 A CA 1.806 53.938 52.037 0.159 0.000 0.689 138 A CB -0.751 18.321 19.000 0.120 0.000 0.787 138 A HN 0.393 nan 8.150 nan 0.000 0.465 139 T N -0.878 113.760 114.554 0.140 0.000 2.915 139 T HA -0.084 4.265 4.350 -0.001 0.000 0.269 139 T C 0.774 175.354 174.700 -0.201 0.000 1.071 139 T CA 1.753 63.858 62.100 0.009 0.000 1.132 139 T CB -0.273 68.609 68.868 0.024 0.000 0.878 139 T HN 0.766 nan 8.240 nan 0.000 0.479 140 H N 0.057 119.157 119.070 0.050 0.000 2.549 140 H HA 0.381 4.937 4.556 -0.001 0.000 0.253 140 H C -0.764 174.583 175.328 0.032 0.000 1.170 140 H CA -0.521 55.545 56.048 0.029 0.000 0.943 140 H CB 0.582 30.357 29.762 0.022 0.000 1.849 140 H HN 0.030 nan 8.280 nan 0.000 0.603 141 D N 0.650 121.122 120.400 0.120 0.000 2.337 141 D HA 0.070 4.710 4.640 -0.001 0.000 0.238 141 D C 0.577 176.938 176.300 0.100 0.000 1.331 141 D CA -0.306 53.755 54.000 0.101 0.000 0.967 141 D CB 0.670 41.532 40.800 0.103 0.000 1.382 141 D HN -0.093 nan 8.370 nan 0.000 0.549 142 K N 1.298 121.734 120.400 0.060 0.000 2.152 142 K HA -0.115 4.204 4.320 -0.001 0.000 0.206 142 K C 1.402 178.060 176.600 0.096 0.000 1.048 142 K CA 1.053 57.369 56.287 0.048 0.000 0.933 142 K CB 0.285 32.786 32.500 0.003 0.000 0.721 142 K HN 0.580 nan 8.250 nan 0.000 0.447 143 E N 0.451 120.700 120.200 0.081 0.000 2.046 143 E HA -0.148 4.202 4.350 -0.001 0.000 0.190 143 E C 1.966 178.625 176.600 0.098 0.000 0.982 143 E CA 0.593 57.041 56.400 0.080 0.000 0.800 143 E CB -0.164 29.572 29.700 0.060 0.000 0.756 143 E HN 0.029 nan 8.360 nan 0.000 0.449 144 L N 1.331 122.613 121.223 0.099 0.000 2.046 144 L HA -0.202 4.138 4.340 -0.001 0.000 0.208 144 L C 2.321 179.254 176.870 0.104 0.000 1.077 144 L CA 1.884 56.778 54.840 0.091 0.000 0.747 144 L CB -0.722 41.388 42.059 0.085 0.000 0.896 144 L HN 0.241 nan 8.230 nan 0.000 0.432 145 H N -0.867 118.230 119.070 0.044 0.000 2.352 145 H HA -0.209 4.347 4.556 -0.001 0.000 0.299 145 H C 2.103 177.461 175.328 0.050 0.000 1.097 145 H CA 2.117 58.190 56.048 0.042 0.000 1.311 145 H CB 0.247 30.026 29.762 0.028 0.000 1.377 145 H HN 0.449 nan 8.280 nan 0.000 0.504 146 Q N 1.021 120.948 119.800 0.213 0.000 2.123 146 Q HA -0.048 4.292 4.340 -0.001 0.000 0.199 146 Q C 2.501 178.560 176.000 0.098 0.000 0.966 146 Q CA 1.217 57.113 55.803 0.155 0.000 0.845 146 Q CB -0.137 28.676 28.738 0.126 0.000 0.907 146 Q HN 0.382 nan 8.270 nan 0.000 0.439 147 R N -0.460 120.094 120.500 0.090 0.000 2.120 147 R HA -0.065 4.274 4.340 -0.001 0.000 0.234 147 R C 2.296 178.660 176.300 0.107 0.000 1.123 147 R CA 1.139 57.295 56.100 0.093 0.000 0.975 147 R CB -0.326 30.023 30.300 0.081 0.000 0.866 147 R HN 0.306 nan 8.270 nan 0.000 0.446 148 L N 0.450 121.706 121.223 0.054 0.000 2.056 148 L HA -0.176 4.164 4.340 -0.001 0.000 0.207 148 L C 1.950 178.877 176.870 0.095 0.000 1.078 148 L CA 1.266 56.133 54.840 0.046 0.000 0.749 148 L CB -0.300 41.715 42.059 -0.074 0.000 0.901 148 L HN 0.177 nan 8.230 nan 0.000 0.433 149 N N -0.205 118.509 118.700 0.024 0.000 2.104 149 N HA -0.216 4.524 4.740 -0.001 0.000 0.190 149 N C 1.431 176.990 175.510 0.082 0.000 1.024 149 N CA 1.490 54.564 53.050 0.040 0.000 0.853 149 N CB 0.027 38.541 38.487 0.046 0.000 1.008 149 N HN 0.220 nan 8.380 nan 0.000 0.424 150 D N -0.986 119.475 120.400 0.102 0.000 2.117 150 D HA -0.159 4.481 4.640 -0.001 0.000 0.197 150 D C 1.522 177.891 176.300 0.115 0.000 0.987 150 D CA 0.617 54.673 54.000 0.095 0.000 0.829 150 D CB -0.428 40.430 40.800 0.097 0.000 0.961 150 D HN 0.424 nan 8.370 nan 0.000 0.460 151 W N 1.999 123.297 121.300 -0.004 0.000 2.381 151 W HA -0.090 4.569 4.660 -0.001 0.000 0.301 151 W C 2.520 179.032 176.519 -0.012 0.000 1.205 151 W CA 1.304 58.646 57.345 -0.006 0.000 1.285 151 W CB -0.057 29.399 29.460 -0.006 0.000 1.133 151 W HN -0.170 nan 8.180 nan 0.000 0.521 152 R N 0.615 121.222 120.500 0.179 0.000 2.092 152 R HA -0.127 4.213 4.340 -0.001 0.000 0.231 152 R C 2.167 178.405 176.300 -0.103 0.000 1.119 152 R CA 1.515 57.629 56.100 0.023 0.000 0.970 152 R CB -0.250 30.129 30.300 0.132 0.000 0.864 152 R HN 0.106 nan 8.270 nan 0.000 0.440 153 K N -0.215 120.151 120.400 -0.057 0.000 2.148 153 K HA -0.050 4.270 4.320 -0.001 0.000 0.204 153 K C 2.022 178.550 176.600 -0.120 0.000 1.050 153 K CA 1.109 57.356 56.287 -0.066 0.000 0.942 153 K CB -0.025 32.460 32.500 -0.026 0.000 0.724 153 K HN 0.184 nan 8.250 nan 0.000 0.446 154 A N 1.617 124.333 122.820 -0.174 0.000 1.898 154 A HA -0.182 4.138 4.320 -0.001 0.000 0.216 154 A C 2.102 179.519 177.584 -0.279 0.000 1.181 154 A CA 1.217 53.127 52.037 -0.212 0.000 0.620 154 A CB -0.249 18.604 19.000 -0.245 0.000 0.819 154 A HN 0.178 nan 8.150 nan 0.000 0.442 155 Q N -0.266 119.278 119.800 -0.427 0.000 2.079 155 Q HA -0.102 4.237 4.340 -0.001 0.000 0.200 155 Q C 2.163 178.026 176.000 -0.229 0.000 0.974 155 Q CA 2.010 57.567 55.803 -0.411 0.000 0.840 155 Q CB -1.338 27.043 28.738 -0.594 0.000 0.898 155 Q HN 0.653 nan 8.270 nan 0.000 0.430 156 T N 2.038 116.484 114.554 -0.180 0.000 2.668 156 T HA -0.120 4.229 4.350 -0.001 0.000 0.262 156 T C 1.318 175.963 174.700 -0.093 0.000 1.045 156 T CA 1.442 63.476 62.100 -0.110 0.000 1.152 156 T CB -0.324 68.497 68.868 -0.079 0.000 0.864 156 T HN 0.199 nan 8.240 nan 0.000 0.419 157 D N 0.846 121.190 120.400 -0.093 0.000 2.133 157 D HA -0.126 4.514 4.640 -0.001 0.000 0.195 157 D C 2.113 178.369 176.300 -0.073 0.000 0.997 157 D CA 1.022 54.979 54.000 -0.072 0.000 0.840 157 D CB -0.364 40.396 40.800 -0.066 0.000 0.947 157 D HN 0.517 nan 8.370 nan 0.000 0.452 158 E N 0.302 120.444 120.200 -0.096 0.000 2.085 158 E HA -0.155 4.195 4.350 -0.001 0.000 0.194 158 E C 2.021 178.579 176.600 -0.070 0.000 0.994 158 E CA 0.874 57.222 56.400 -0.086 0.000 0.801 158 E CB 0.194 29.828 29.700 -0.111 0.000 0.743 158 E HN 0.072 nan 8.360 nan 0.000 0.453 159 V N 1.060 120.930 119.914 -0.074 0.000 2.453 159 V HA -0.198 3.921 4.120 -0.001 0.000 0.247 159 V C 2.362 178.429 176.094 -0.045 0.000 1.048 159 V CA 1.058 63.323 62.300 -0.058 0.000 1.049 159 V CB -0.293 31.494 31.823 -0.060 0.000 0.672 159 V HN 0.309 nan 8.190 nan 0.000 0.457 160 L N 0.707 121.903 121.223 -0.046 0.000 2.201 160 L HA -0.102 4.237 4.340 -0.001 0.000 0.212 160 L C 2.153 179.005 176.870 -0.031 0.000 1.105 160 L CA 1.390 56.208 54.840 -0.035 0.000 0.775 160 L CB -0.371 41.667 42.059 -0.034 0.000 0.913 160 L HN 0.554 nan 8.230 nan 0.000 0.440 161 E N -0.959 119.221 120.200 -0.034 0.000 2.370 161 E HA 0.061 4.411 4.350 -0.001 0.000 0.194 161 E C -0.374 176.210 176.600 -0.027 0.000 1.057 161 E CA -0.082 56.301 56.400 -0.029 0.000 1.011 161 E CB 0.093 29.775 29.700 -0.029 0.000 1.132 161 E HN 0.372 nan 8.360 nan 0.000 0.450 162 N N 1.720 120.404 118.700 -0.028 0.000 2.635 162 N HA 0.069 4.808 4.740 -0.001 0.000 0.252 162 N C -2.049 173.447 175.510 -0.024 0.000 1.589 162 N CA -0.476 52.559 53.050 -0.025 0.000 0.828 162 N CB 1.292 39.761 38.487 -0.029 0.000 1.403 162 N HN 0.191 nan 8.380 nan 0.000 0.518 163 P HA -0.044 nan 4.420 nan 0.000 0.221 163 P C -0.031 177.259 177.300 -0.017 0.000 1.150 163 P CA 1.049 64.137 63.100 -0.019 0.000 0.800 163 P CB 0.693 32.382 31.700 -0.017 0.000 0.787 164 D N 0.826 121.217 120.400 -0.016 0.000 2.329 164 D HA 0.133 4.773 4.640 -0.001 0.000 0.232 164 D C -1.196 175.095 176.300 -0.015 0.000 1.088 164 D CA -1.740 52.251 54.000 -0.014 0.000 0.835 164 D CB 1.911 42.704 40.800 -0.012 0.000 1.078 164 D HN 0.072 nan 8.370 nan 0.000 0.495 165 P HA 0.053 nan 4.420 nan 0.000 0.230 165 P C 0.472 177.765 177.300 -0.013 0.000 1.168 165 P CA -0.006 63.085 63.100 -0.015 0.000 0.793 165 P CB 0.925 32.615 31.700 -0.016 0.000 0.851 166 R N 0.259 120.752 120.500 -0.012 0.000 2.863 166 R HA 0.337 4.677 4.340 -0.001 0.000 0.273 166 R C 1.242 177.536 176.300 -0.010 0.000 1.057 166 R CA 0.204 56.298 56.100 -0.010 0.000 1.191 166 R CB -0.191 30.104 30.300 -0.009 0.000 1.104 166 R HN 0.076 nan 8.270 nan 0.000 0.519 167 G N 0.000 108.795 108.800 -0.009 0.000 5.446 167 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 167 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 167 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 167 G HN 0.000 nan 8.290 nan 0.000 0.925