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 3hm2_1_H DATA FIRST_RESID 3 DATA SEQUENCE GQLTKQHVRA LAISALAPKX XETLWDIGGX XGSIAIEWLR STPQTTAVCF DATA SEQUENCE EISEERRERI LSNAINLGVS DRIAVQQGAP RAFDDVPDNP DVIFIGGGLT DATA SEQUENCE APGVFAAAWK RLPVGGRLVA NAVTVESEQX LWALRKQFGG TISSFAISHE DATA SEQUENCE HXXGSFITXK PALPVHQWTV VKA 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.872 174.900 -0.046 0.000 0.946 3 G CA 0.000 45.087 45.100 -0.022 0.000 0.502 4 Q N -0.699 119.059 119.800 -0.070 0.000 2.354 4 Q HA 0.067 4.407 4.340 0.000 0.000 0.203 4 Q C 2.327 178.234 176.000 -0.154 0.000 0.933 4 Q CA 0.205 55.956 55.803 -0.087 0.000 0.901 4 Q CB 0.177 28.875 28.738 -0.067 0.000 1.007 4 Q HN 0.370 nan 8.270 nan 0.000 0.495 5 L N 1.020 122.108 121.223 -0.226 0.000 2.005 5 L HA -0.127 4.213 4.340 0.000 0.000 0.207 5 L C 2.140 178.754 176.870 -0.427 0.000 1.072 5 L CA 1.987 56.577 54.840 -0.418 0.000 0.744 5 L CB -1.178 40.537 42.059 -0.573 0.000 0.895 5 L HN 0.103 nan 8.230 nan 0.000 0.433 6 T N 0.053 114.480 114.554 -0.211 0.000 2.594 6 T HA -0.349 4.001 4.350 0.000 0.000 0.266 6 T C 1.902 176.588 174.700 -0.023 0.000 1.070 6 T CA 2.358 64.459 62.100 0.001 0.000 1.166 6 T CB -0.244 68.655 68.868 0.052 0.000 0.862 6 T HN 0.325 nan 8.240 nan 0.000 0.436 7 K N 0.429 120.797 120.400 -0.054 0.000 2.063 7 K HA -0.153 4.167 4.320 0.000 0.000 0.208 7 K C 2.614 179.183 176.600 -0.052 0.000 1.048 7 K CA 1.411 57.679 56.287 -0.032 0.000 0.928 7 K CB -0.189 32.293 32.500 -0.030 0.000 0.713 7 K HN 0.413 nan 8.250 nan 0.000 0.442 8 Q N -0.058 119.670 119.800 -0.120 0.000 2.046 8 Q HA -0.185 4.155 4.340 0.000 0.000 0.200 8 Q C 2.025 177.999 176.000 -0.043 0.000 0.975 8 Q CA 1.351 57.088 55.803 -0.111 0.000 0.836 8 Q CB 0.062 28.704 28.738 -0.160 0.000 0.896 8 Q HN 0.438 nan 8.270 nan 0.000 0.428 9 H N -0.517 118.538 119.070 -0.026 0.000 2.289 9 H HA -0.132 4.424 4.556 0.000 0.000 0.296 9 H C 2.210 177.478 175.328 -0.100 0.000 1.091 9 H CA 1.645 57.672 56.048 -0.035 0.000 1.274 9 H CB -0.606 29.175 29.762 0.031 0.000 1.364 9 H HN 0.106 nan 8.280 nan 0.000 0.490 10 V N 0.718 120.672 119.914 0.067 0.000 2.490 10 V HA -0.221 3.899 4.120 0.000 0.000 0.250 10 V C 2.660 178.714 176.094 -0.068 0.000 1.061 10 V CA 1.774 64.058 62.300 -0.026 0.000 1.064 10 V CB -0.441 31.407 31.823 0.042 0.000 0.670 10 V HN 0.252 nan 8.190 nan 0.000 0.461 11 R N 0.115 120.584 120.500 -0.051 0.000 2.096 11 R HA -0.124 4.216 4.340 0.000 0.000 0.235 11 R C 2.306 178.551 176.300 -0.093 0.000 1.127 11 R CA 1.518 57.566 56.100 -0.087 0.000 0.968 11 R CB -0.467 29.800 30.300 -0.055 0.000 0.861 11 R HN 0.496 nan 8.270 nan 0.000 0.440 12 A N 0.580 123.366 122.820 -0.057 0.000 1.883 12 A HA -0.152 4.168 4.320 0.000 0.000 0.217 12 A C 2.092 179.612 177.584 -0.107 0.000 1.186 12 A CA 1.360 53.365 52.037 -0.053 0.000 0.624 12 A CB -0.524 18.474 19.000 -0.004 0.000 0.822 12 A HN 0.343 nan 8.150 nan 0.000 0.444 13 L N -1.118 119.992 121.223 -0.190 0.000 2.240 13 L HA -0.034 4.306 4.340 0.000 0.000 0.211 13 L C 2.991 179.754 176.870 -0.179 0.000 1.106 13 L CA 0.620 55.279 54.840 -0.301 0.000 0.793 13 L CB -0.452 41.167 42.059 -0.732 0.000 0.927 13 L HN 0.431 nan 8.230 nan 0.000 0.446 14 A N 0.734 123.449 122.820 -0.175 0.000 1.835 14 A HA -0.194 4.126 4.320 0.000 0.000 0.215 14 A C 2.106 179.612 177.584 -0.130 0.000 1.199 14 A CA 1.501 53.410 52.037 -0.213 0.000 0.615 14 A CB -0.601 18.050 19.000 -0.581 0.000 0.838 14 A HN 0.211 nan 8.150 nan 0.000 0.444 15 I N 0.537 121.043 120.570 -0.106 0.000 2.335 15 I HA -0.178 3.992 4.170 0.000 0.000 0.251 15 I C 2.753 178.889 176.117 0.033 0.000 1.129 15 I CA 1.872 63.184 61.300 0.020 0.000 1.402 15 I CB -1.430 36.595 38.000 0.043 0.000 1.069 15 I HN 0.479 nan 8.210 nan 0.000 0.424 16 S N 1.173 116.870 115.700 -0.005 0.000 2.348 16 S HA -0.142 4.328 4.470 0.000 0.000 0.221 16 S C 2.120 176.743 174.600 0.039 0.000 1.033 16 S CA 1.682 59.887 58.200 0.007 0.000 1.010 16 S CB -0.116 63.076 63.200 -0.013 0.000 0.891 16 S HN 0.458 nan 8.310 nan 0.000 0.442 17 A N 0.326 123.178 122.820 0.053 0.000 2.123 17 A HA 0.355 4.675 4.320 0.000 0.000 0.214 17 A C 2.122 179.760 177.584 0.089 0.000 1.152 17 A CA 0.396 52.483 52.037 0.084 0.000 0.728 17 A CB -0.456 18.620 19.000 0.126 0.000 0.814 17 A HN 0.554 nan 8.150 nan 0.000 0.464 18 L N -1.103 120.183 121.223 0.104 0.000 2.005 18 L HA 0.065 4.405 4.340 0.000 0.000 0.207 18 L C 1.575 178.553 176.870 0.181 0.000 1.072 18 L CA 1.019 55.962 54.840 0.171 0.000 0.744 18 L CB -0.382 41.827 42.059 0.250 0.000 0.895 18 L HN 0.550 nan 8.230 nan 0.000 0.433 19 A N -0.726 122.170 122.820 0.125 0.000 2.514 19 A HA -0.099 4.221 4.320 0.000 0.000 0.290 19 A C -2.195 175.394 177.584 0.007 0.000 1.435 19 A CA -0.563 51.503 52.037 0.048 0.000 0.728 19 A CB -2.353 16.671 19.000 0.039 0.000 1.128 19 A HN 0.171 nan 8.150 nan 0.000 0.394 20 P HA 0.281 nan 4.420 nan 0.000 0.268 20 P C 0.397 177.510 177.300 -0.311 0.000 1.205 20 P CA 0.384 63.204 63.100 -0.466 0.000 0.771 20 P CB 0.623 31.717 31.700 -1.010 0.000 0.858 25 T N 4.373 119.088 114.554 0.268 0.000 2.752 25 T HA 0.311 4.661 4.350 0.000 0.000 0.295 25 T C -0.019 174.805 174.700 0.207 0.000 0.923 25 T CA -0.218 62.034 62.100 0.253 0.000 1.112 25 T CB 0.153 69.117 68.868 0.161 0.000 0.884 25 T HN 0.368 nan 8.240 nan 0.000 0.525 26 L N 3.717 125.003 121.223 0.106 0.000 2.322 26 L HA 0.749 5.089 4.340 0.000 0.000 0.279 26 L C -1.542 175.411 176.870 0.138 0.000 1.036 26 L CA -0.676 54.013 54.840 -0.252 0.000 0.807 26 L CB 0.915 42.198 42.059 -1.294 0.000 1.226 26 L HN 0.559 nan 8.230 nan 0.000 0.433 27 W N 2.978 124.177 121.300 -0.168 0.000 2.520 27 W HA 0.468 5.128 4.660 0.000 0.000 0.323 27 W C -0.746 175.788 176.519 0.025 0.000 1.062 27 W CA -0.557 56.796 57.345 0.012 0.000 1.215 27 W CB 1.373 30.837 29.460 0.007 0.000 1.340 27 W HN 0.487 nan 8.180 nan 0.000 0.516 28 D N 3.452 124.032 120.400 0.300 0.000 2.473 28 D HA 0.381 5.021 4.640 0.000 0.000 0.253 28 D C -1.324 175.162 176.300 0.311 0.000 1.233 28 D CA -0.296 53.852 54.000 0.248 0.000 0.908 28 D CB 0.552 41.421 40.800 0.115 0.000 1.170 28 D HN 0.239 nan 8.370 nan 0.000 0.558 29 I N 3.659 124.399 120.570 0.283 0.000 2.355 29 I HA 0.647 4.817 4.170 0.000 0.000 0.288 29 I C 1.105 177.312 176.117 0.149 0.000 0.999 29 I CA -0.067 61.393 61.300 0.268 0.000 1.163 29 I CB 1.453 39.616 38.000 0.272 0.000 1.316 29 I HN 0.621 nan 8.210 nan 0.000 0.454 30 G N 3.982 112.867 108.800 0.142 0.000 2.482 30 G HA2 0.208 4.168 3.960 0.000 0.000 0.214 30 G HA3 0.208 4.168 3.960 0.000 0.000 0.214 30 G C 0.245 175.208 174.900 0.105 0.000 1.271 30 G CA -0.272 44.885 45.100 0.095 0.000 0.944 30 G HN 1.341 nan 8.290 nan 0.000 0.568 35 S N 0.242 115.965 115.700 0.038 0.000 2.446 35 S HA 0.130 4.600 4.470 0.000 0.000 0.225 35 S C 2.141 176.741 174.600 0.001 0.000 1.016 35 S CA 0.671 58.881 58.200 0.017 0.000 0.943 35 S CB -0.117 63.092 63.200 0.015 0.000 0.786 35 S HN 0.013 nan 8.310 nan 0.000 0.508 36 I N 2.587 123.147 120.570 -0.016 0.000 2.454 36 I HA -0.002 4.168 4.170 0.000 0.000 0.254 36 I C 2.712 178.807 176.117 -0.036 0.000 1.156 36 I CA 0.861 62.102 61.300 -0.098 0.000 1.433 36 I CB -1.660 36.158 38.000 -0.304 0.000 1.082 36 I HN 0.490 nan 8.210 nan 0.000 0.432 37 A N 0.295 123.108 122.820 -0.012 0.000 1.878 37 A HA -0.067 4.253 4.320 0.000 0.000 0.213 37 A C 2.267 179.914 177.584 0.106 0.000 1.192 37 A CA 0.564 52.601 52.037 0.000 0.000 0.619 37 A CB -0.642 18.338 19.000 -0.033 0.000 0.837 37 A HN 0.226 nan 8.150 nan 0.000 0.446 38 I N 0.428 121.035 120.570 0.061 0.000 2.185 38 I HA -0.288 3.883 4.170 0.000 0.000 0.246 38 I C 2.299 178.464 176.117 0.080 0.000 1.088 38 I CA 1.710 63.045 61.300 0.059 0.000 1.347 38 I CB -0.050 37.967 38.000 0.027 0.000 1.041 38 I HN 0.339 nan 8.210 nan 0.000 0.415 39 E N -1.099 119.151 120.200 0.083 0.000 2.299 39 E HA -0.167 4.183 4.350 0.000 0.000 0.193 39 E C 1.700 178.378 176.600 0.129 0.000 0.998 39 E CA 0.586 57.029 56.400 0.073 0.000 0.851 39 E CB -0.101 29.620 29.700 0.034 0.000 0.795 39 E HN 0.692 nan 8.360 nan 0.000 0.492 40 W N 0.719 121.994 121.300 -0.042 0.000 2.872 40 W HA 0.112 4.772 4.660 0.000 0.000 0.266 40 W C 1.160 177.666 176.519 -0.021 0.000 1.276 40 W CA 0.022 57.345 57.345 -0.036 0.000 1.471 40 W CB -0.438 29.001 29.460 -0.035 0.000 1.071 40 W HN -0.080 nan 8.180 nan 0.000 0.619 41 L N 1.885 123.300 121.223 0.320 0.000 2.093 41 L HA -0.174 4.166 4.340 0.000 0.000 0.208 41 L C 2.892 179.768 176.870 0.011 0.000 1.085 41 L CA 1.560 56.503 54.840 0.171 0.000 0.755 41 L CB -0.502 41.661 42.059 0.172 0.000 0.904 41 L HN -0.095 nan 8.230 nan 0.000 0.435 42 R N -0.340 120.168 120.500 0.013 0.000 2.153 42 R HA -0.064 4.277 4.340 0.000 0.000 0.218 42 R C 2.360 178.620 176.300 -0.067 0.000 1.072 42 R CA 1.254 57.340 56.100 -0.023 0.000 0.990 42 R CB -0.821 29.475 30.300 -0.006 0.000 0.889 42 R HN 0.353 nan 8.270 nan 0.000 0.452 43 S N 0.891 116.535 115.700 -0.094 0.000 2.359 43 S HA -0.129 4.341 4.470 0.000 0.000 0.223 43 S C 0.914 175.390 174.600 -0.206 0.000 1.039 43 S CA 1.304 59.411 58.200 -0.155 0.000 1.042 43 S CB -0.368 62.705 63.200 -0.212 0.000 0.915 43 S HN 0.311 nan 8.310 nan 0.000 0.439 44 T N 3.475 117.858 114.554 -0.286 0.000 2.859 44 T HA 0.567 4.917 4.350 0.000 0.000 0.281 44 T C -2.949 171.652 174.700 -0.165 0.000 1.005 44 T CA -1.505 60.434 62.100 -0.269 0.000 1.025 44 T CB 1.570 70.190 68.868 -0.414 0.000 0.977 44 T HN 0.106 nan 8.240 nan 0.000 0.458 45 P HA 0.021 nan 4.420 nan 0.000 0.255 45 P C -0.198 177.057 177.300 -0.074 0.000 1.173 45 P CA 0.452 63.502 63.100 -0.082 0.000 0.780 45 P CB 0.077 31.735 31.700 -0.070 0.000 0.758 46 Q N -0.374 119.397 119.800 -0.049 0.000 2.475 46 Q HA -0.153 4.187 4.340 0.000 0.000 0.280 46 Q C -0.224 175.768 176.000 -0.013 0.000 1.234 46 Q CA 1.055 56.844 55.803 -0.022 0.000 0.873 46 Q CB -3.074 25.653 28.738 -0.019 0.000 1.256 46 Q HN 0.514 nan 8.270 nan 0.000 0.475 47 T N -0.409 114.127 114.554 -0.030 0.000 2.898 47 T HA 0.425 4.775 4.350 0.000 0.000 0.301 47 T C 0.860 175.649 174.700 0.149 0.000 1.049 47 T CA 0.096 62.205 62.100 0.015 0.000 1.095 47 T CB 1.084 69.863 68.868 -0.148 0.000 0.976 47 T HN 0.264 nan 8.240 nan 0.000 0.539 48 T N 0.524 115.221 114.554 0.239 0.000 2.881 48 T HA 0.718 5.068 4.350 0.000 0.000 0.278 48 T C -0.059 174.817 174.700 0.293 0.000 0.982 48 T CA -0.877 61.355 62.100 0.220 0.000 0.989 48 T CB 1.262 70.235 68.868 0.174 0.000 1.058 48 T HN 1.003 nan 8.240 nan 0.000 0.529 49 A N 0.323 123.238 122.820 0.159 0.000 2.606 49 A HA 0.739 5.059 4.320 0.000 0.000 0.293 49 A C -1.549 176.030 177.584 -0.008 0.000 1.082 49 A CA -0.748 51.334 52.037 0.075 0.000 0.685 49 A CB 1.473 20.501 19.000 0.047 0.000 1.284 49 A HN 0.711 nan 8.150 nan 0.000 0.408 50 V N -0.355 119.504 119.914 -0.093 0.000 2.808 50 V HA 0.529 4.649 4.120 0.000 0.000 0.308 50 V C -0.756 175.039 176.094 -0.499 0.000 1.099 50 V CA -0.662 61.414 62.300 -0.374 0.000 0.920 50 V CB 1.624 33.090 31.823 -0.595 0.000 1.014 50 V HN 1.090 nan 8.190 nan 0.000 0.425 51 C N 4.537 123.455 119.300 -0.637 0.000 2.345 51 C HA 0.745 5.205 4.460 0.000 0.000 0.323 51 C C -0.635 173.958 174.990 -0.662 0.000 1.276 51 C CA -0.582 58.175 59.018 -0.435 0.000 1.543 51 C CB 0.384 27.998 27.740 -0.210 0.000 2.211 51 C HN 0.730 nan 8.230 nan 0.000 0.493 52 F N 3.511 123.420 119.950 -0.068 0.000 2.347 52 F HA 0.533 5.060 4.527 0.000 0.000 0.366 52 F C 0.198 175.981 175.800 -0.029 0.000 1.107 52 F CA -0.287 57.681 58.000 -0.054 0.000 1.058 52 F CB 0.945 39.941 39.000 -0.006 0.000 1.236 52 F HN 0.495 nan 8.300 nan 0.000 0.456 53 E N 2.606 122.848 120.200 0.069 0.000 2.308 53 E HA 0.469 4.819 4.350 0.000 0.000 0.275 53 E C 0.013 176.626 176.600 0.021 0.000 0.890 53 E CA -0.594 55.832 56.400 0.043 0.000 0.754 53 E CB 1.184 30.893 29.700 0.016 0.000 1.207 53 E HN 0.423 nan 8.360 nan 0.000 0.426 54 I N 0.690 121.272 120.570 0.020 0.000 2.110 54 I HA 0.025 4.195 4.170 0.000 0.000 0.236 54 I C 0.833 176.951 176.117 0.001 0.000 1.068 54 I CA 0.212 61.516 61.300 0.007 0.000 1.333 54 I CB -0.905 37.098 38.000 0.004 0.000 1.054 54 I HN 0.256 nan 8.210 nan 0.000 0.402 55 S N 1.691 117.392 115.700 0.003 0.000 2.558 55 S HA -0.064 4.406 4.470 0.000 0.000 0.293 55 S C 1.073 175.670 174.600 -0.005 0.000 1.292 55 S CA 0.284 58.484 58.200 -0.000 0.000 1.063 55 S CB 0.827 64.028 63.200 0.003 0.000 0.831 55 S HN 0.551 nan 8.310 nan 0.000 0.499 56 E N 2.801 122.997 120.200 -0.006 0.000 2.000 56 E HA -0.255 4.095 4.350 0.000 0.000 0.199 56 E C 1.695 178.289 176.600 -0.011 0.000 1.011 56 E CA 1.771 58.166 56.400 -0.010 0.000 0.836 56 E CB -0.352 29.343 29.700 -0.008 0.000 0.778 56 E HN 0.754 nan 8.360 nan 0.000 0.462 57 E N -0.341 119.855 120.200 -0.008 0.000 2.401 57 E HA -0.156 4.194 4.350 0.000 0.000 0.199 57 E C 2.074 178.670 176.600 -0.007 0.000 1.023 57 E CA 0.621 57.016 56.400 -0.007 0.000 0.859 57 E CB 0.026 29.723 29.700 -0.005 0.000 0.780 57 E HN 0.208 nan 8.360 nan 0.000 0.523 58 R N -0.227 120.270 120.500 -0.005 0.000 2.066 58 R HA -0.059 4.281 4.340 0.000 0.000 0.232 58 R C 2.323 178.616 176.300 -0.011 0.000 1.131 58 R CA 1.562 57.660 56.100 -0.004 0.000 0.955 58 R CB -0.119 30.183 30.300 0.003 0.000 0.851 58 R HN 0.159 nan 8.270 nan 0.000 0.432 59 R N 0.768 121.257 120.500 -0.017 0.000 2.096 59 R HA -0.134 4.206 4.340 0.000 0.000 0.235 59 R C 2.093 178.376 176.300 -0.029 0.000 1.127 59 R CA 1.496 57.577 56.100 -0.031 0.000 0.968 59 R CB -0.266 30.009 30.300 -0.041 0.000 0.861 59 R HN 0.420 nan 8.270 nan 0.000 0.440 60 E N 0.651 120.838 120.200 -0.022 0.000 2.171 60 E HA -0.222 4.128 4.350 0.000 0.000 0.197 60 E C 2.024 178.614 176.600 -0.016 0.000 0.997 60 E CA 1.069 57.458 56.400 -0.019 0.000 0.810 60 E CB -0.167 29.524 29.700 -0.014 0.000 0.738 60 E HN 0.396 nan 8.360 nan 0.000 0.467 61 R N 0.376 120.868 120.500 -0.013 0.000 2.100 61 R HA 0.055 4.395 4.340 0.000 0.000 0.220 61 R C 2.534 178.827 176.300 -0.011 0.000 1.091 61 R CA 0.514 56.608 56.100 -0.010 0.000 0.986 61 R CB -0.225 30.072 30.300 -0.005 0.000 0.888 61 R HN 0.156 nan 8.270 nan 0.000 0.444 62 I N 1.095 121.656 120.570 -0.015 0.000 2.236 62 I HA -0.330 3.840 4.170 0.000 0.000 0.249 62 I C 2.300 178.405 176.117 -0.020 0.000 1.102 62 I CA 1.146 62.435 61.300 -0.018 0.000 1.365 62 I CB -0.195 37.786 38.000 -0.031 0.000 1.051 62 I HN 0.154 nan 8.210 nan 0.000 0.420 63 L N -0.417 120.792 121.223 -0.023 0.000 2.068 63 L HA -0.101 4.239 4.340 0.000 0.000 0.204 63 L C 2.557 179.418 176.870 -0.016 0.000 1.076 63 L CA 1.754 56.580 54.840 -0.023 0.000 0.753 63 L CB -0.554 41.489 42.059 -0.027 0.000 0.910 63 L HN 0.033 nan 8.230 nan 0.000 0.439 64 S N -0.516 115.176 115.700 -0.013 0.000 2.368 64 S HA -0.171 4.299 4.470 0.000 0.000 0.224 64 S C 1.871 176.466 174.600 -0.009 0.000 1.029 64 S CA 1.321 59.515 58.200 -0.010 0.000 0.988 64 S CB -0.460 62.734 63.200 -0.009 0.000 0.838 64 S HN 0.575 nan 8.310 nan 0.000 0.462 65 N N 0.922 119.618 118.700 -0.008 0.000 2.061 65 N HA -0.180 4.560 4.740 0.000 0.000 0.193 65 N C 1.932 177.439 175.510 -0.005 0.000 1.030 65 N CA 1.401 54.447 53.050 -0.006 0.000 0.856 65 N CB -0.323 38.161 38.487 -0.005 0.000 1.023 65 N HN 0.476 nan 8.380 nan 0.000 0.424 66 A N 1.703 124.519 122.820 -0.006 0.000 1.858 66 A HA -0.111 4.209 4.320 0.000 0.000 0.216 66 A C 2.269 179.851 177.584 -0.003 0.000 1.190 66 A CA 0.939 52.974 52.037 -0.003 0.000 0.617 66 A CB -0.742 18.253 19.000 -0.008 0.000 0.827 66 A HN 0.193 nan 8.150 nan 0.000 0.443 67 I N 0.413 120.979 120.570 -0.006 0.000 2.091 67 I HA -0.356 3.814 4.170 0.000 0.000 0.239 67 I C 2.229 178.343 176.117 -0.005 0.000 1.061 67 I CA 1.708 63.004 61.300 -0.006 0.000 1.317 67 I CB -0.606 37.389 38.000 -0.008 0.000 1.031 67 I HN 0.419 nan 8.210 nan 0.000 0.401 68 N N 1.367 120.064 118.700 -0.005 0.000 2.037 68 N HA -0.211 4.529 4.740 0.000 0.000 0.196 68 N C 1.697 177.205 175.510 -0.005 0.000 1.034 68 N CA 1.489 54.535 53.050 -0.005 0.000 0.861 68 N CB -0.851 37.633 38.487 -0.006 0.000 1.039 68 N HN 0.379 nan 8.380 nan 0.000 0.427 69 L N 0.487 121.708 121.223 -0.003 0.000 2.700 69 L HA 0.056 4.396 4.340 0.000 0.000 0.240 69 L C 1.313 178.183 176.870 -0.000 0.000 1.162 69 L CA 0.391 55.230 54.840 -0.002 0.000 0.874 69 L CB -1.008 41.052 42.059 0.001 0.000 1.001 69 L HN 0.305 nan 8.230 nan 0.000 0.447 70 G N -0.155 108.644 108.800 -0.002 0.000 2.166 70 G HA2 -0.299 3.661 3.960 0.000 0.000 0.260 70 G HA3 -0.299 3.661 3.960 0.000 0.000 0.260 70 G C 0.689 175.589 174.900 0.001 0.000 0.986 70 G CA 0.517 45.616 45.100 -0.002 0.000 0.683 70 G HN 0.291 nan 8.290 nan 0.000 0.527 71 V N 1.001 120.918 119.914 0.004 0.000 3.578 71 V HA 0.176 4.296 4.120 0.000 0.000 0.290 71 V C 2.227 178.327 176.094 0.010 0.000 1.376 71 V CA 1.633 63.940 62.300 0.011 0.000 1.083 71 V CB 0.271 32.106 31.823 0.020 0.000 0.911 71 V HN 0.754 nan 8.190 nan 0.000 0.433 72 S N -0.920 114.781 115.700 0.002 0.000 2.547 72 S HA -0.112 4.358 4.470 0.000 0.000 0.235 72 S C 1.246 175.844 174.600 -0.003 0.000 0.980 72 S CA 1.036 59.234 58.200 -0.003 0.000 0.941 72 S CB -0.185 63.010 63.200 -0.008 0.000 0.763 72 S HN 0.593 nan 8.310 nan 0.000 0.532 73 D N 1.892 122.293 120.400 0.002 0.000 2.249 73 D HA 0.063 4.703 4.640 0.000 0.000 0.205 73 D C 1.276 177.581 176.300 0.008 0.000 0.962 73 D CA 0.635 54.636 54.000 0.002 0.000 0.860 73 D CB -0.004 40.797 40.800 0.003 0.000 0.955 73 D HN 0.420 nan 8.370 nan 0.000 0.505 74 R N 0.257 120.768 120.500 0.018 0.000 2.831 74 R HA 0.407 4.747 4.340 0.000 0.000 0.337 74 R C -0.160 176.165 176.300 0.042 0.000 1.200 74 R CA -0.117 56.004 56.100 0.034 0.000 1.088 74 R CB 0.957 31.284 30.300 0.045 0.000 1.397 74 R HN 0.133 nan 8.270 nan 0.000 0.581 75 I N -0.206 120.372 120.570 0.013 0.000 2.752 75 I HA 0.494 4.664 4.170 0.000 0.000 0.295 75 I C -1.531 174.557 176.117 -0.049 0.000 1.219 75 I CA -0.832 60.462 61.300 -0.010 0.000 1.030 75 I CB 2.132 40.124 38.000 -0.013 0.000 1.259 75 I HN 0.087 nan 8.210 nan 0.000 0.423 76 A N 6.260 129.021 122.820 -0.098 0.000 2.337 76 A HA 0.782 5.102 4.320 0.000 0.000 0.329 76 A C -1.382 176.060 177.584 -0.236 0.000 1.146 76 A CA -0.479 51.465 52.037 -0.154 0.000 0.800 76 A CB 1.651 20.548 19.000 -0.172 0.000 1.220 76 A HN 0.426 nan 8.150 nan 0.000 0.472 77 V N 4.329 124.117 119.914 -0.210 0.000 2.289 77 V HA 0.276 4.396 4.120 0.000 0.000 0.272 77 V C -0.323 175.626 176.094 -0.243 0.000 1.026 77 V CA -0.548 61.615 62.300 -0.228 0.000 0.807 77 V CB 0.440 32.182 31.823 -0.134 0.000 1.044 77 V HN 0.949 nan 8.190 nan 0.000 0.443 78 Q N 2.254 121.820 119.800 -0.391 0.000 2.207 78 Q HA 0.558 4.898 4.340 0.000 0.000 0.237 78 Q C -0.066 175.842 176.000 -0.153 0.000 0.998 78 Q CA -0.736 54.894 55.803 -0.287 0.000 0.951 78 Q CB 1.371 29.876 28.738 -0.388 0.000 1.213 78 Q HN 0.614 nan 8.270 nan 0.000 0.499 79 Q N -0.070 119.716 119.800 -0.024 0.000 2.335 79 Q HA 0.347 4.687 4.340 0.000 0.000 0.180 79 Q C 0.445 176.501 176.000 0.093 0.000 1.101 79 Q CA -0.312 55.502 55.803 0.018 0.000 1.165 79 Q CB -0.308 28.437 28.738 0.011 0.000 1.220 79 Q HN 0.736 nan 8.270 nan 0.000 0.626 80 G N -0.471 108.352 108.800 0.038 0.000 2.594 80 G HA2 0.353 4.313 3.960 0.000 0.000 0.243 80 G HA3 0.353 4.313 3.960 0.000 0.000 0.243 80 G C -0.448 174.395 174.900 -0.095 0.000 1.229 80 G CA 0.066 45.173 45.100 0.012 0.000 0.843 80 G HN 0.588 nan 8.290 nan 0.000 0.578 81 A N 1.790 124.467 122.820 -0.237 0.000 2.332 81 A HA 0.590 4.910 4.320 0.000 0.000 0.258 81 A C -1.288 176.059 177.584 -0.395 0.000 1.087 81 A CA -0.939 50.704 52.037 -0.656 0.000 0.802 81 A CB 0.721 19.234 19.000 -0.811 0.000 1.042 81 A HN 0.477 nan 8.150 nan 0.000 0.489 82 P HA 0.176 nan 4.420 nan 0.000 0.264 82 P C 1.372 178.305 177.300 -0.612 0.000 1.259 82 P CA 0.049 62.662 63.100 -0.813 0.000 0.841 82 P CB 0.310 31.779 31.700 -0.385 0.000 1.232 83 R N 0.323 120.637 120.500 -0.310 0.000 2.148 83 R HA 0.016 4.356 4.340 0.000 0.000 0.227 83 R C 1.624 177.877 176.300 -0.079 0.000 1.103 83 R CA 1.386 57.405 56.100 -0.136 0.000 0.983 83 R CB -0.382 29.873 30.300 -0.076 0.000 0.874 83 R HN 0.090 nan 8.270 nan 0.000 0.451 84 A N -0.192 122.556 122.820 -0.119 0.000 2.123 84 A HA -0.024 4.296 4.320 0.000 0.000 0.214 84 A C 1.492 179.222 177.584 0.244 0.000 1.152 84 A CA 0.213 52.296 52.037 0.077 0.000 0.728 84 A CB -0.314 18.786 19.000 0.166 0.000 0.814 84 A HN 0.161 nan 8.150 nan 0.000 0.464 85 F N 1.194 121.084 119.950 -0.100 0.000 2.192 85 F HA -0.202 4.325 4.527 0.000 0.000 0.301 85 F C 2.043 177.899 175.800 0.092 0.000 1.079 85 F CA 1.350 59.282 58.000 -0.114 0.000 1.303 85 F CB -0.986 37.989 39.000 -0.041 0.000 1.024 85 F HN 0.530 nan 8.300 nan 0.000 0.494 86 D N -0.042 120.513 120.400 0.258 0.000 2.224 86 D HA -0.155 4.485 4.640 0.000 0.000 0.205 86 D C 1.133 177.520 176.300 0.144 0.000 0.965 86 D CA 1.191 55.296 54.000 0.175 0.000 0.852 86 D CB -0.352 40.513 40.800 0.109 0.000 0.947 86 D HN 0.096 nan 8.370 nan 0.000 0.494 87 D N -0.239 120.245 120.400 0.141 0.000 2.352 87 D HA 0.015 4.655 4.640 0.000 0.000 0.232 87 D C -0.142 176.223 176.300 0.108 0.000 1.055 87 D CA 0.253 54.313 54.000 0.101 0.000 0.891 87 D CB 0.499 41.344 40.800 0.074 0.000 0.897 87 D HN 0.135 nan 8.370 nan 0.000 0.529 88 V N 2.235 122.248 119.914 0.165 0.000 2.443 88 V HA 0.109 4.229 4.120 0.000 0.000 0.272 88 V C -1.601 174.640 176.094 0.246 0.000 1.002 88 V CA -1.100 61.313 62.300 0.189 0.000 0.840 88 V CB 2.377 34.319 31.823 0.199 0.000 1.042 88 V HN -0.130 nan 8.190 nan 0.000 0.446 89 P HA -0.068 nan 4.420 nan 0.000 0.216 89 P C 0.275 177.647 177.300 0.120 0.000 1.150 89 P CA 1.076 64.251 63.100 0.125 0.000 0.837 89 P CB 0.565 32.316 31.700 0.084 0.000 0.786 90 D N 0.100 120.589 120.400 0.150 0.000 2.376 90 D HA 0.194 4.834 4.640 0.000 0.000 0.268 90 D C 0.042 176.365 176.300 0.038 0.000 1.252 90 D CA 0.063 54.119 54.000 0.093 0.000 1.041 90 D CB -0.193 40.673 40.800 0.109 0.000 1.109 90 D HN 0.004 nan 8.370 nan 0.000 0.552 91 N N -0.453 118.195 118.700 -0.088 0.000 2.310 91 N HA 0.376 5.116 4.740 0.000 0.000 0.292 91 N C -2.687 172.591 175.510 -0.387 0.000 1.049 91 N CA -1.163 51.684 53.050 -0.337 0.000 0.849 91 N CB 2.543 40.842 38.487 -0.314 0.000 1.532 91 N HN 0.085 nan 8.380 nan 0.000 0.479 92 P HA 0.187 nan 4.420 nan 0.000 0.272 92 P C -0.448 176.652 177.300 -0.334 0.000 1.223 92 P CA -0.166 62.608 63.100 -0.543 0.000 0.784 92 P CB 0.924 32.029 31.700 -0.992 0.000 0.923 93 D N -0.528 119.785 120.400 -0.145 0.000 2.317 93 D HA 0.057 4.697 4.640 0.000 0.000 0.211 93 D C 0.359 176.597 176.300 -0.104 0.000 0.966 93 D CA 1.060 55.004 54.000 -0.093 0.000 0.876 93 D CB 0.061 40.869 40.800 0.014 0.000 0.927 93 D HN 0.061 nan 8.370 nan 0.000 0.519 94 V N 0.166 119.998 119.914 -0.136 0.000 3.178 94 V HA 0.398 4.518 4.120 0.000 0.000 0.302 94 V C -1.049 174.931 176.094 -0.189 0.000 1.262 94 V CA -0.921 61.295 62.300 -0.139 0.000 1.030 94 V CB 3.052 34.858 31.823 -0.029 0.000 1.074 94 V HN -0.152 nan 8.190 nan 0.000 0.438 95 I N 2.733 123.222 120.570 -0.135 0.000 2.582 95 I HA 0.503 4.673 4.170 0.000 0.000 0.292 95 I C -1.607 174.556 176.117 0.077 0.000 1.066 95 I CA -0.473 60.805 61.300 -0.037 0.000 1.053 95 I CB 2.236 40.188 38.000 -0.080 0.000 1.241 95 I HN 0.582 nan 8.210 nan 0.000 0.421 96 F N 7.287 127.221 119.950 -0.028 0.000 2.467 96 F HA 0.625 5.152 4.527 0.000 0.000 0.336 96 F C -0.844 175.014 175.800 0.097 0.000 1.123 96 F CA -0.725 57.288 58.000 0.021 0.000 0.964 96 F CB 1.099 40.087 39.000 -0.021 0.000 1.136 96 F HN 0.166 nan 8.300 nan 0.000 0.447 97 I N 6.699 126.877 120.570 -0.653 0.000 2.307 97 I HA 0.295 4.465 4.170 0.000 0.000 0.289 97 I C 0.871 176.360 176.117 -1.047 0.000 1.021 97 I CA -0.307 60.663 61.300 -0.551 0.000 1.224 97 I CB 1.202 39.133 38.000 -0.114 0.000 1.376 97 I HN 0.876 nan 8.210 nan 0.000 0.470 98 G N 4.952 113.335 108.800 -0.696 0.000 2.473 98 G HA2 0.316 4.276 3.960 0.000 0.000 0.212 98 G HA3 0.316 4.276 3.960 0.000 0.000 0.212 98 G C 0.554 175.428 174.900 -0.043 0.000 1.211 98 G CA 0.428 45.336 45.100 -0.320 0.000 0.813 98 G HN 0.706 nan 8.290 nan 0.000 0.541 99 G N -2.442 106.362 108.800 0.007 0.000 2.696 99 G HA2 0.556 4.516 3.960 0.000 0.000 0.295 99 G HA3 0.556 4.516 3.960 0.000 0.000 0.295 99 G C 0.284 175.205 174.900 0.035 0.000 1.398 99 G CA -0.013 45.113 45.100 0.043 0.000 0.920 99 G HN 1.418 nan 8.290 nan 0.000 0.492 100 G N -0.487 108.335 108.800 0.038 0.000 2.370 100 G HA2 -0.016 3.944 3.960 0.000 0.000 0.293 100 G HA3 -0.016 3.944 3.960 0.000 0.000 0.293 100 G C 0.587 175.507 174.900 0.033 0.000 0.992 100 G CA 0.663 45.783 45.100 0.033 0.000 1.247 100 G HN 1.864 nan 8.290 nan 0.000 0.505 101 L N -1.034 120.209 121.223 0.034 0.000 2.805 101 L HA 0.554 4.894 4.340 0.000 0.000 0.237 101 L C 1.104 177.996 176.870 0.037 0.000 1.252 101 L CA 0.168 55.040 54.840 0.054 0.000 1.064 101 L CB -0.098 42.005 42.059 0.072 0.000 1.361 101 L HN 0.220 nan 8.230 nan 0.000 0.474 102 T N -2.139 112.430 114.554 0.024 0.000 3.316 102 T HA 0.756 5.106 4.350 0.000 0.000 0.253 102 T C 0.218 174.927 174.700 0.015 0.000 0.995 102 T CA 0.020 62.127 62.100 0.011 0.000 1.031 102 T CB 0.511 69.380 68.868 0.002 0.000 1.125 102 T HN 0.376 nan 8.240 nan 0.000 0.539 103 A N 1.979 124.814 122.820 0.025 0.000 2.331 103 A HA 0.795 5.115 4.320 0.000 0.000 0.320 103 A C -2.870 174.730 177.584 0.026 0.000 1.138 103 A CA -2.071 49.977 52.037 0.018 0.000 0.790 103 A CB 0.701 19.706 19.000 0.009 0.000 1.206 103 A HN 0.263 nan 8.150 nan 0.000 0.470 104 P HA 0.296 nan 4.420 nan 0.000 0.262 104 P C 1.078 178.401 177.300 0.039 0.000 1.199 104 P CA 1.920 65.036 63.100 0.027 0.000 0.763 104 P CB 0.647 32.356 31.700 0.016 0.000 0.790 105 G N 1.900 110.743 108.800 0.072 0.000 2.176 105 G HA2 -0.307 3.653 3.960 0.000 0.000 0.253 105 G HA3 -0.307 3.653 3.960 0.000 0.000 0.253 105 G C 0.970 175.934 174.900 0.106 0.000 0.979 105 G CA 0.207 45.361 45.100 0.091 0.000 0.641 105 G HN 0.400 nan 8.290 nan 0.000 0.530 106 V N 0.084 120.055 119.914 0.095 0.000 2.427 106 V HA 0.009 4.129 4.120 0.000 0.000 0.248 106 V C 2.142 178.367 176.094 0.219 0.000 1.051 106 V CA 2.352 64.704 62.300 0.086 0.000 1.048 106 V CB -0.591 31.258 31.823 0.043 0.000 0.666 106 V HN 0.493 nan 8.190 nan 0.000 0.456 107 F N 1.275 121.295 119.950 0.117 0.000 2.163 107 F HA 0.024 4.551 4.527 0.000 0.000 0.297 107 F C 2.338 178.243 175.800 0.175 0.000 1.094 107 F CA 1.211 59.300 58.000 0.150 0.000 1.290 107 F CB -0.380 38.676 39.000 0.093 0.000 1.017 107 F HN 0.064 nan 8.300 nan 0.000 0.483 108 A N 0.915 123.956 122.820 0.368 0.000 1.859 108 A HA -0.242 4.078 4.320 0.000 0.000 0.217 108 A C 2.398 180.080 177.584 0.164 0.000 1.198 108 A CA 2.362 54.564 52.037 0.275 0.000 0.629 108 A CB -1.717 17.416 19.000 0.221 0.000 0.830 108 A HN 0.535 nan 8.150 nan 0.000 0.446 109 A N -0.801 122.122 122.820 0.171 0.000 1.972 109 A HA 0.189 4.509 4.320 0.000 0.000 0.219 109 A C 2.427 180.149 177.584 0.230 0.000 1.169 109 A CA 2.169 54.330 52.037 0.206 0.000 0.635 109 A CB -0.800 18.332 19.000 0.220 0.000 0.810 109 A HN 1.081 nan 8.150 nan 0.000 0.446 110 A N -1.643 121.296 122.820 0.198 0.000 1.878 110 A HA -0.047 4.273 4.320 0.000 0.000 0.213 110 A C 2.101 179.514 177.584 -0.286 0.000 1.192 110 A CA 0.978 52.980 52.037 -0.057 0.000 0.619 110 A CB -0.853 18.170 19.000 0.039 0.000 0.837 110 A HN 0.802 nan 8.150 nan 0.000 0.446 111 W N 1.309 122.265 121.300 -0.574 0.000 2.338 111 W HA -0.191 4.469 4.660 0.000 0.000 0.304 111 W C 2.032 178.314 176.519 -0.395 0.000 1.212 111 W CA 2.134 59.096 57.345 -0.639 0.000 1.264 111 W CB -0.133 28.819 29.460 -0.848 0.000 1.142 111 W HN 0.396 nan 8.180 nan 0.000 0.512 112 K N 0.372 120.699 120.400 -0.122 0.000 2.113 112 K HA -0.232 4.088 4.320 0.000 0.000 0.208 112 K C 1.955 178.394 176.600 -0.267 0.000 1.047 112 K CA 1.347 57.550 56.287 -0.141 0.000 0.928 112 K CB -0.195 32.293 32.500 -0.020 0.000 0.716 112 K HN -0.104 nan 8.250 nan 0.000 0.446 113 R N 0.440 120.740 120.500 -0.332 0.000 2.189 113 R HA 0.001 4.341 4.340 0.000 0.000 0.218 113 R C 0.471 176.419 176.300 -0.587 0.000 1.074 113 R CA 0.272 56.096 56.100 -0.461 0.000 0.991 113 R CB -0.792 29.121 30.300 -0.645 0.000 0.883 113 R HN 0.157 nan 8.270 nan 0.000 0.457 114 L N 3.304 124.144 121.223 -0.639 0.000 2.290 114 L HA 0.293 4.633 4.340 0.000 0.000 0.284 114 L C -2.154 174.352 176.870 -0.607 0.000 1.078 114 L CA -2.114 52.318 54.840 -0.679 0.000 0.815 114 L CB 1.112 42.694 42.059 -0.795 0.000 1.162 114 L HN -0.074 nan 8.230 nan 0.000 0.435 115 P HA 0.050 nan 4.420 nan 0.000 0.272 115 P C -0.629 176.462 177.300 -0.347 0.000 1.230 115 P CA -0.333 62.562 63.100 -0.341 0.000 0.788 115 P CB 0.689 32.232 31.700 -0.262 0.000 0.949 116 V N 1.159 120.922 119.914 -0.252 0.000 2.694 116 V HA 0.225 4.345 4.120 0.000 0.000 0.306 116 V C 1.929 177.926 176.094 -0.161 0.000 1.054 116 V CA 1.654 63.839 62.300 -0.192 0.000 1.161 116 V CB -0.650 31.105 31.823 -0.115 0.000 0.916 116 V HN 1.087 nan 8.190 nan 0.000 0.490 117 G N 3.010 111.728 108.800 -0.137 0.000 2.234 117 G HA2 -0.177 3.783 3.960 0.000 0.000 0.260 117 G HA3 -0.177 3.783 3.960 0.000 0.000 0.260 117 G C 0.640 175.465 174.900 -0.125 0.000 0.987 117 G CA 0.249 45.288 45.100 -0.103 0.000 0.625 117 G HN 1.404 nan 8.290 nan 0.000 0.532 118 G N -0.515 108.169 108.800 -0.194 0.000 2.611 118 G HA2 0.559 4.519 3.960 0.000 0.000 0.273 118 G HA3 0.559 4.519 3.960 0.000 0.000 0.273 118 G C 0.016 174.798 174.900 -0.196 0.000 1.305 118 G CA -0.276 44.699 45.100 -0.209 0.000 1.010 118 G HN 0.616 nan 8.290 nan 0.000 0.509 119 R N -1.002 119.393 120.500 -0.176 0.000 2.538 119 R HA 0.479 4.819 4.340 0.000 0.000 0.292 119 R C -1.346 174.886 176.300 -0.114 0.000 1.008 119 R CA -0.634 55.395 56.100 -0.118 0.000 0.896 119 R CB 2.179 32.456 30.300 -0.039 0.000 1.187 119 R HN 0.386 nan 8.270 nan 0.000 0.440 120 L N 2.808 123.970 121.223 -0.101 0.000 2.365 120 L HA 0.680 5.020 4.340 0.000 0.000 0.273 120 L C -1.344 175.477 176.870 -0.082 0.000 1.000 120 L CA -0.997 53.815 54.840 -0.047 0.000 0.819 120 L CB 2.125 44.225 42.059 0.069 0.000 1.284 120 L HN 0.372 nan 8.230 nan 0.000 0.418 121 V N 4.214 124.167 119.914 0.065 0.000 2.577 121 V HA 0.823 4.943 4.120 0.000 0.000 0.303 121 V C -0.219 175.990 176.094 0.192 0.000 1.042 121 V CA -0.280 62.109 62.300 0.148 0.000 0.872 121 V CB 1.701 33.687 31.823 0.271 0.000 0.998 121 V HN 0.906 nan 8.190 nan 0.000 0.423 122 A N 4.620 127.547 122.820 0.178 0.000 2.386 122 A HA 0.823 5.143 4.320 0.000 0.000 0.308 122 A C -0.573 177.105 177.584 0.157 0.000 1.128 122 A CA -0.789 51.278 52.037 0.051 0.000 0.789 122 A CB 1.450 20.585 19.000 0.224 0.000 1.325 122 A HN 0.813 nan 8.150 nan 0.000 0.437 123 N N -1.308 117.419 118.700 0.045 0.000 2.381 123 N HA 0.751 5.491 4.740 0.000 0.000 0.294 123 N C -0.912 174.682 175.510 0.139 0.000 1.216 123 N CA -0.390 52.766 53.050 0.177 0.000 0.803 123 N CB 2.187 40.796 38.487 0.203 0.000 1.372 123 N HN 0.973 nan 8.380 nan 0.000 0.500 124 A N 0.213 123.150 122.820 0.195 0.000 2.589 124 A HA 0.474 4.794 4.320 0.000 0.000 0.296 124 A C -0.676 177.064 177.584 0.260 0.000 1.062 124 A CA -0.454 51.693 52.037 0.182 0.000 0.686 124 A CB 1.449 20.531 19.000 0.137 0.000 1.282 124 A HN 0.453 nan 8.150 nan 0.000 0.404 125 V N 1.104 121.141 119.914 0.205 0.000 3.426 125 V HA 0.238 4.359 4.120 0.000 0.000 0.271 125 V C 0.701 176.903 176.094 0.179 0.000 1.530 125 V CA 1.804 64.228 62.300 0.207 0.000 1.021 125 V CB 0.246 32.152 31.823 0.139 0.000 0.824 125 V HN 1.379 nan 8.190 nan 0.000 0.432 126 T N -2.827 111.804 114.554 0.128 0.000 2.944 126 T HA 0.424 4.774 4.350 0.000 0.000 0.284 126 T C 0.983 175.713 174.700 0.051 0.000 1.010 126 T CA 0.180 62.330 62.100 0.082 0.000 1.025 126 T CB 1.655 70.555 68.868 0.054 0.000 1.079 126 T HN -0.127 nan 8.240 nan 0.000 0.516 127 V N 1.272 121.203 119.914 0.028 0.000 2.720 127 V HA -0.075 4.045 4.120 0.000 0.000 0.256 127 V C 2.463 178.549 176.094 -0.013 0.000 1.082 127 V CA 1.773 64.070 62.300 -0.005 0.000 1.101 127 V CB -1.069 30.751 31.823 -0.004 0.000 0.693 127 V HN 0.861 nan 8.190 nan 0.000 0.479 128 E N 0.083 120.282 120.200 -0.003 0.000 2.033 128 E HA -0.089 4.261 4.350 0.000 0.000 0.189 128 E C 2.475 179.063 176.600 -0.020 0.000 0.979 128 E CA 1.370 57.763 56.400 -0.012 0.000 0.802 128 E CB -0.415 29.282 29.700 -0.005 0.000 0.763 128 E HN 0.468 nan 8.360 nan 0.000 0.449 129 S N 0.702 116.398 115.700 -0.006 0.000 2.370 129 S HA -0.232 4.238 4.470 0.000 0.000 0.226 129 S C 1.877 176.454 174.600 -0.038 0.000 1.033 129 S CA 1.326 59.519 58.200 -0.012 0.000 1.011 129 S CB -0.262 62.955 63.200 0.027 0.000 0.852 129 S HN 0.274 nan 8.310 nan 0.000 0.457 130 E N 1.178 121.358 120.200 -0.033 0.000 2.021 130 E HA -0.161 4.189 4.350 0.000 0.000 0.200 130 E C 1.094 177.708 176.600 0.023 0.000 1.015 130 E CA 0.935 57.290 56.400 -0.075 0.000 0.824 130 E CB -0.058 29.548 29.700 -0.157 0.000 0.762 130 E HN 0.541 nan 8.360 nan 0.000 0.454 134 W N 1.442 122.512 121.300 -0.384 0.000 2.381 134 W HA -0.053 4.607 4.660 0.000 0.000 0.301 134 W C 2.588 178.885 176.519 -0.371 0.000 1.205 134 W CA 1.628 58.769 57.345 -0.340 0.000 1.285 134 W CB -0.136 29.186 29.460 -0.230 0.000 1.133 134 W HN 0.261 nan 8.180 nan 0.000 0.521 135 A N 0.595 123.347 122.820 -0.113 0.000 1.859 135 A HA -0.264 4.056 4.320 0.000 0.000 0.218 135 A C 1.939 179.293 177.584 -0.384 0.000 1.209 135 A CA 2.089 53.996 52.037 -0.217 0.000 0.639 135 A CB -1.253 17.614 19.000 -0.221 0.000 0.835 135 A HN 0.271 nan 8.150 nan 0.000 0.450 136 L N -1.207 119.665 121.223 -0.585 0.000 1.989 136 L HA -0.227 4.113 4.340 0.000 0.000 0.211 136 L C 2.925 179.292 176.870 -0.838 0.000 1.071 136 L CA 1.932 56.287 54.840 -0.810 0.000 0.749 136 L CB -0.628 40.714 42.059 -1.197 0.000 0.890 136 L HN 0.484 nan 8.230 nan 0.000 0.431 137 R N 1.087 120.897 120.500 -1.150 0.000 2.081 137 R HA -0.199 4.141 4.340 0.000 0.000 0.235 137 R C 2.141 178.319 176.300 -0.205 0.000 1.131 137 R CA 1.580 57.218 56.100 -0.770 0.000 0.960 137 R CB -0.284 29.468 30.300 -0.914 0.000 0.856 137 R HN 0.258 nan 8.270 nan 0.000 0.436 138 K N 0.556 120.846 120.400 -0.184 0.000 2.515 138 K HA -0.145 4.175 4.320 0.000 0.000 0.196 138 K C 1.699 178.211 176.600 -0.146 0.000 1.038 138 K CA 1.000 57.248 56.287 -0.064 0.000 0.967 138 K CB 0.167 32.666 32.500 -0.002 0.000 0.780 138 K HN 0.350 nan 8.250 nan 0.000 0.483 139 Q N -1.147 118.484 119.800 -0.282 0.000 2.481 139 Q HA 0.031 4.371 4.340 0.000 0.000 0.219 139 Q C 0.819 176.570 176.000 -0.414 0.000 0.920 139 Q CA 0.308 55.842 55.803 -0.448 0.000 0.915 139 Q CB 0.241 28.511 28.738 -0.779 0.000 1.057 139 Q HN 0.198 nan 8.270 nan 0.000 0.581 140 F N 0.321 120.274 119.950 0.004 0.000 2.727 140 F HA 0.394 4.921 4.527 0.000 0.000 0.302 140 F C 1.166 177.134 175.800 0.280 0.000 1.097 140 F CA 0.716 58.809 58.000 0.156 0.000 1.330 140 F CB 0.747 39.805 39.000 0.096 0.000 1.084 140 F HN 0.309 nan 8.300 nan 0.000 0.578 141 G N -0.190 108.834 108.800 0.373 0.000 2.545 141 G HA2 0.326 4.286 3.960 0.000 0.000 0.216 141 G HA3 0.326 4.286 3.960 0.000 0.000 0.216 141 G C 0.372 175.554 174.900 0.469 0.000 1.314 141 G CA -0.528 44.774 45.100 0.336 0.000 0.906 141 G HN 1.141 nan 8.290 nan 0.000 0.563 142 G N -2.512 106.481 108.800 0.321 0.000 2.553 142 G HA2 0.422 4.382 3.960 0.000 0.000 0.242 142 G HA3 0.422 4.382 3.960 0.000 0.000 0.242 142 G C 0.093 175.173 174.900 0.299 0.000 1.277 142 G CA 0.921 46.187 45.100 0.276 0.000 0.910 142 G HN 2.464 nan 8.290 nan 0.000 0.576 143 T N -0.167 114.575 114.554 0.313 0.000 3.012 143 T HA 0.536 4.886 4.350 0.000 0.000 0.330 143 T C -0.384 174.434 174.700 0.197 0.000 1.321 143 T CA -0.325 61.896 62.100 0.202 0.000 1.067 143 T CB 1.230 70.171 68.868 0.123 0.000 1.235 143 T HN 0.722 nan 8.240 nan 0.000 0.479 144 I N 2.078 122.661 120.570 0.021 0.000 2.412 144 I HA 0.612 4.782 4.170 0.000 0.000 0.296 144 I C 0.236 176.324 176.117 -0.049 0.000 0.987 144 I CA -0.440 60.797 61.300 -0.106 0.000 1.180 144 I CB 1.884 39.496 38.000 -0.648 0.000 1.340 144 I HN 0.433 nan 8.210 nan 0.000 0.455 145 S N 2.890 118.553 115.700 -0.062 0.000 2.568 145 S HA 0.721 5.191 4.470 0.000 0.000 0.293 145 S C -0.814 173.573 174.600 -0.356 0.000 1.089 145 S CA -0.569 57.504 58.200 -0.211 0.000 0.945 145 S CB 1.956 65.006 63.200 -0.250 0.000 1.077 145 S HN 0.727 nan 8.310 nan 0.000 0.485 146 S N 1.383 116.742 115.700 -0.568 0.000 2.549 146 S HA 0.822 5.292 4.470 0.000 0.000 0.280 146 S C -1.567 172.558 174.600 -0.791 0.000 1.109 146 S CA -0.730 57.142 58.200 -0.547 0.000 0.905 146 S CB 0.818 63.932 63.200 -0.144 0.000 1.081 146 S HN 0.430 nan 8.310 nan 0.000 0.477 147 F N 0.887 120.790 119.950 -0.079 0.000 2.499 147 F HA 0.722 5.249 4.527 0.000 0.000 0.333 147 F C 0.306 176.064 175.800 -0.069 0.000 1.138 147 F CA -0.854 57.116 58.000 -0.051 0.000 0.945 147 F CB 1.916 40.903 39.000 -0.022 0.000 1.181 147 F HN 0.898 nan 8.300 nan 0.000 0.435 148 A N 5.221 128.089 122.820 0.079 0.000 2.280 148 A HA 0.780 5.100 4.320 0.000 0.000 0.320 148 A C -0.570 177.031 177.584 0.028 0.000 1.366 148 A CA -0.392 51.670 52.037 0.042 0.000 0.938 148 A CB 0.000 19.008 19.000 0.013 0.000 1.157 148 A HN 0.778 nan 8.150 nan 0.000 0.536 149 I N 1.955 122.534 120.570 0.014 0.000 2.607 149 I HA 0.519 4.689 4.170 0.000 0.000 0.305 149 I C 0.534 176.563 176.117 -0.147 0.000 0.995 149 I CA 0.139 61.390 61.300 -0.083 0.000 1.148 149 I CB 2.341 40.313 38.000 -0.047 0.000 1.323 149 I HN 0.755 nan 8.210 nan 0.000 0.461 150 S N 3.056 118.569 115.700 -0.312 0.000 2.697 150 S HA 0.689 5.159 4.470 0.000 0.000 0.289 150 S C -1.082 173.096 174.600 -0.704 0.000 1.149 150 S CA -0.932 57.069 58.200 -0.332 0.000 0.850 150 S CB 1.995 65.137 63.200 -0.096 0.000 1.151 150 S HN 0.571 nan 8.310 nan 0.000 0.491 151 H N -0.103 119.018 119.070 0.086 0.000 3.008 151 H HA 0.366 4.922 4.556 0.000 0.000 0.354 151 H C -0.811 174.576 175.328 0.098 0.000 1.252 151 H CA -0.782 55.323 56.048 0.094 0.000 1.117 151 H CB 1.167 30.992 29.762 0.105 0.000 1.857 151 H HN 0.929 nan 8.280 nan 0.000 0.547 152 E N 1.542 121.878 120.200 0.226 0.000 2.436 152 E HA 0.150 4.500 4.350 0.000 0.000 0.262 152 E C -0.187 176.550 176.600 0.229 0.000 1.063 152 E CA 0.191 56.694 56.400 0.172 0.000 0.944 152 E CB 1.405 31.180 29.700 0.125 0.000 0.950 152 E HN 0.591 nan 8.360 nan 0.000 0.444 157 S N -0.492 114.931 115.700 -0.461 0.000 2.660 157 S HA 0.537 5.007 4.470 0.000 0.000 0.227 157 S C -0.339 173.801 174.600 -0.766 0.000 0.948 157 S CA -0.194 57.652 58.200 -0.589 0.000 0.948 157 S CB -0.553 62.259 63.200 -0.647 0.000 0.779 157 S HN 0.368 nan 8.310 nan 0.000 0.487 158 F N 1.235 121.170 119.950 -0.026 0.000 2.561 158 F HA 0.639 5.166 4.527 0.000 0.000 0.321 158 F C 0.227 176.008 175.800 -0.032 0.000 1.065 158 F CA -1.749 56.240 58.000 -0.019 0.000 0.934 158 F CB 1.137 40.132 39.000 -0.008 0.000 1.215 158 F HN -0.013 nan 8.300 nan 0.000 0.471 159 I N 0.792 121.467 120.570 0.175 0.000 2.607 159 I HA 0.626 4.797 4.170 0.000 0.000 0.305 159 I C 0.127 176.313 176.117 0.115 0.000 0.995 159 I CA -0.517 60.840 61.300 0.096 0.000 1.148 159 I CB 1.694 39.734 38.000 0.067 0.000 1.323 159 I HN 0.729 nan 8.210 nan 0.000 0.461 163 P HA 0.360 nan 4.420 nan 0.000 0.298 163 P C -1.233 176.094 177.300 0.045 0.000 1.314 163 P CA -0.577 62.540 63.100 0.027 0.000 0.854 163 P CB 1.651 33.364 31.700 0.022 0.000 1.019 164 A N 3.548 126.406 122.820 0.064 0.000 2.240 164 A HA 0.507 4.827 4.320 0.000 0.000 0.292 164 A C 0.088 177.709 177.584 0.062 0.000 1.121 164 A CA -0.735 51.349 52.037 0.078 0.000 0.851 164 A CB -0.107 18.966 19.000 0.122 0.000 1.167 164 A HN 0.523 nan 8.150 nan 0.000 0.503 165 L N 0.690 121.953 121.223 0.066 0.000 2.456 165 L HA 0.232 4.572 4.340 0.000 0.000 0.272 165 L C -2.012 174.887 176.870 0.049 0.000 1.189 165 L CA -1.377 53.500 54.840 0.062 0.000 0.846 165 L CB -0.018 42.085 42.059 0.073 0.000 1.111 165 L HN 0.427 nan 8.230 nan 0.000 0.475 166 P HA 0.139 nan 4.420 nan 0.000 0.276 166 P C -0.810 176.375 177.300 -0.192 0.000 1.235 166 P CA -0.239 62.818 63.100 -0.072 0.000 0.772 166 P CB 0.901 32.551 31.700 -0.082 0.000 0.871 167 V N 4.699 124.532 119.914 -0.134 0.000 2.427 167 V HA 0.269 4.389 4.120 0.000 0.000 0.286 167 V C 0.016 176.028 176.094 -0.137 0.000 1.034 167 V CA -0.438 61.845 62.300 -0.028 0.000 0.893 167 V CB 0.561 32.497 31.823 0.188 0.000 0.982 167 V HN 0.570 nan 8.190 nan 0.000 0.452 168 H N 2.932 122.110 119.070 0.181 0.000 2.469 168 H HA 0.692 5.248 4.556 0.000 0.000 0.342 168 H C -0.279 175.148 175.328 0.164 0.000 1.115 168 H CA -0.442 55.669 56.048 0.104 0.000 1.204 168 H CB 1.488 31.277 29.762 0.046 0.000 1.492 168 H HN 0.669 nan 8.280 nan 0.000 0.499 169 Q N 2.594 122.540 119.800 0.242 0.000 2.305 169 Q HA 0.285 4.625 4.340 0.000 0.000 0.271 169 Q C -1.868 174.283 176.000 0.252 0.000 1.046 169 Q CA -1.068 54.920 55.803 0.309 0.000 0.798 169 Q CB 1.880 30.918 28.738 0.501 0.000 1.286 169 Q HN 0.706 nan 8.270 nan 0.000 0.435 170 W N 4.163 125.490 121.300 0.045 0.000 2.417 170 W HA 0.542 5.202 4.660 0.000 0.000 0.315 170 W C -1.367 175.196 176.519 0.075 0.000 1.045 170 W CA -0.510 56.824 57.345 -0.019 0.000 1.221 170 W CB 1.641 31.053 29.460 -0.079 0.000 1.309 170 W HN 0.561 nan 8.180 nan 0.000 0.453 171 T N 5.691 120.122 114.554 -0.205 0.000 2.772 171 T HA 0.552 4.902 4.350 0.000 0.000 0.288 171 T C -1.081 173.346 174.700 -0.454 0.000 0.994 171 T CA -0.557 61.389 62.100 -0.257 0.000 0.951 171 T CB 1.432 70.285 68.868 -0.025 0.000 0.933 171 T HN 0.305 nan 8.240 nan 0.000 0.447 172 V N 3.837 123.440 119.914 -0.519 0.000 2.841 172 V HA 0.627 4.747 4.120 0.000 0.000 0.310 172 V C -1.126 174.892 176.094 -0.127 0.000 1.090 172 V CA -0.718 61.380 62.300 -0.338 0.000 0.930 172 V CB 2.313 33.833 31.823 -0.505 0.000 1.014 172 V HN 0.712 nan 8.190 nan 0.000 0.425 173 V N 6.343 126.243 119.914 -0.024 0.000 2.311 173 V HA 0.364 4.484 4.120 0.000 0.000 0.275 173 V C 0.297 176.407 176.094 0.027 0.000 1.022 173 V CA -0.663 61.627 62.300 -0.016 0.000 0.830 173 V CB 1.248 33.070 31.823 -0.002 0.000 1.012 173 V HN 0.864 nan 8.190 nan 0.000 0.452 174 K N 4.685 125.055 120.400 -0.051 0.000 2.166 174 K HA 0.512 4.832 4.320 0.000 0.000 0.273 174 K C 0.028 176.582 176.600 -0.077 0.000 1.095 174 K CA 0.180 56.416 56.287 -0.086 0.000 0.985 174 K CB -0.040 32.080 32.500 -0.634 0.000 1.172 174 K HN 0.815 nan 8.250 nan 0.000 0.401 175 A N 0.000 122.846 122.820 0.043 0.000 2.254 175 A HA 0.000 4.320 4.320 0.000 0.000 0.244 175 A CA 0.000 52.054 52.037 0.028 0.000 0.836 175 A CB 0.000 19.013 19.000 0.022 0.000 0.831 175 A HN 0.000 nan 8.150 nan 0.000 0.486