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 3eop_1_A DATA FIRST_RESID 55 DATA SEQUENCE SHWLMKSEPE SRLEKGVDVK FSIEDLKAQP KQTTCWDGVR NYQARNFLRA DATA SEQUENCE MKLGEEAFFY HSNCKEPGIA GLMKIVKEAY PDHTQFEKNN PHYDPSSKED DATA SEQUENCE NPKWSMVDVQ FVRMMKRFIP LAELKSYHQA HKATGGPLKN MVLFTRQRLS DATA SEQUENCE IQPLTQEEFD FVLSLEELE 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 55 S HA 0.000 nan 4.470 nan 0.000 0.327 55 S C 0.000 173.970 174.600 -1.050 0.000 1.055 55 S CA 0.000 57.745 58.200 -0.758 0.000 1.107 55 S CB 0.000 62.870 63.200 -0.551 0.000 0.593 56 H N -0.039 118.416 119.070 -1.025 0.000 2.690 56 H HA 0.630 5.185 4.556 -0.001 0.000 0.368 56 H C -1.258 173.473 175.328 -0.995 0.000 1.150 56 H CA -0.499 55.038 56.048 -0.852 0.000 1.174 56 H CB 1.374 30.721 29.762 -0.692 0.000 1.684 56 H HN 0.647 nan 8.280 nan 0.000 0.538 57 W N 1.331 122.627 121.300 -0.007 0.000 2.992 57 W HA 0.518 5.177 4.660 -0.001 0.000 0.342 57 W C -0.988 175.553 176.519 0.036 0.000 1.176 57 W CA -0.859 56.453 57.345 -0.055 0.000 1.118 57 W CB 1.377 30.750 29.460 -0.146 0.000 1.457 57 W HN 0.304 nan 8.180 nan 0.000 0.573 58 L N 2.315 123.691 121.223 0.255 0.000 2.376 58 L HA 0.707 5.047 4.340 -0.001 0.000 0.275 58 L C -1.280 175.611 176.870 0.035 0.000 0.987 58 L CA -0.843 54.111 54.840 0.191 0.000 0.828 58 L CB 1.233 43.364 42.059 0.119 0.000 1.249 58 L HN 0.490 nan 8.230 nan 0.000 0.409 59 M N 4.911 124.495 119.600 -0.027 0.000 2.197 59 M HA 0.497 4.976 4.480 -0.001 0.000 0.301 59 M C -0.710 175.624 176.300 0.057 0.000 0.987 59 M CA -0.547 54.627 55.300 -0.210 0.000 0.921 59 M CB 1.998 34.092 32.600 -0.844 0.000 1.569 59 M HN 0.446 nan 8.290 nan 0.000 0.431 60 K N 1.416 121.933 120.400 0.195 0.000 2.118 60 K HA 0.720 5.040 4.320 -0.001 0.000 0.267 60 K C -0.401 176.468 176.600 0.448 0.000 0.991 60 K CA -0.496 56.012 56.287 0.369 0.000 0.916 60 K CB 1.808 34.446 32.500 0.229 0.000 1.041 60 K HN 0.614 nan 8.250 nan 0.000 0.455 61 S N 0.813 116.759 115.700 0.409 0.000 2.567 61 S HA 0.117 4.587 4.470 -0.001 0.000 0.270 61 S C -1.732 173.039 174.600 0.284 0.000 1.152 61 S CA -0.879 57.475 58.200 0.257 0.000 0.835 61 S CB 1.141 64.407 63.200 0.111 0.000 1.115 61 S HN 0.452 nan 8.310 nan 0.000 0.459 62 E N 3.373 123.673 120.200 0.166 0.000 2.166 62 E HA 0.200 4.549 4.350 -0.001 0.000 0.279 62 E C -1.573 175.047 176.600 0.033 0.000 1.095 62 E CA -1.855 54.607 56.400 0.103 0.000 0.888 62 E CB 1.121 30.858 29.700 0.063 0.000 1.041 62 E HN 0.414 nan 8.360 nan 0.000 0.414 63 P HA -0.084 nan 4.420 nan 0.000 0.214 63 P C 0.396 177.566 177.300 -0.218 0.000 1.162 63 P CA 0.892 63.752 63.100 -0.400 0.000 0.871 63 P CB 0.697 31.942 31.700 -0.759 0.000 0.783 64 E N 0.001 120.122 120.200 -0.133 0.000 2.248 64 E HA 0.323 4.673 4.350 -0.001 0.000 0.272 64 E C -0.296 176.276 176.600 -0.045 0.000 1.008 64 E CA -0.794 55.553 56.400 -0.087 0.000 0.856 64 E CB 1.028 30.685 29.700 -0.072 0.000 1.120 64 E HN -0.143 nan 8.360 nan 0.000 0.397 65 S N 3.272 118.948 115.700 -0.039 0.000 2.561 65 S HA 0.044 4.513 4.470 -0.001 0.000 0.294 65 S C -0.315 174.277 174.600 -0.014 0.000 1.294 65 S CA 0.248 58.434 58.200 -0.022 0.000 1.055 65 S CB 0.180 63.365 63.200 -0.024 0.000 0.819 65 S HN 0.494 nan 8.310 nan 0.000 0.503 66 R N 3.156 123.652 120.500 -0.008 0.000 2.678 66 R HA 0.291 4.631 4.340 -0.001 0.000 0.267 66 R C -1.925 174.369 176.300 -0.009 0.000 1.173 66 R CA -0.655 55.442 56.100 -0.005 0.000 1.061 66 R CB 0.332 30.634 30.300 0.003 0.000 1.262 66 R HN 0.570 nan 8.270 nan 0.000 0.427 67 L N 2.922 124.136 121.223 -0.015 0.000 2.371 67 L HA 0.473 4.812 4.340 -0.001 0.000 0.272 67 L C 1.089 177.941 176.870 -0.029 0.000 1.124 67 L CA 0.111 54.936 54.840 -0.024 0.000 0.816 67 L CB 0.953 42.998 42.059 -0.024 0.000 1.129 67 L HN 0.754 nan 8.230 nan 0.000 0.448 68 E N 1.347 121.518 120.200 -0.049 0.000 3.700 68 E HA 0.262 4.612 4.350 -0.001 0.000 0.357 68 E C -0.082 176.476 176.600 -0.069 0.000 0.577 68 E CA -0.567 55.796 56.400 -0.062 0.000 1.888 68 E CB 0.451 30.090 29.700 -0.102 0.000 2.230 68 E HN 0.518 nan 8.360 nan 0.000 0.479 69 K N 0.524 120.864 120.400 -0.100 0.000 3.233 69 K HA 0.146 4.465 4.320 -0.001 0.000 0.283 69 K C 0.146 176.703 176.600 -0.072 0.000 1.209 69 K CA 0.583 56.821 56.287 -0.082 0.000 1.197 69 K CB 0.056 32.496 32.500 -0.099 0.000 1.431 69 K HN 0.661 nan 8.250 nan 0.000 0.326 70 G N -0.370 108.396 108.800 -0.057 0.000 2.284 70 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.247 70 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.247 70 G C 0.272 175.142 174.900 -0.050 0.000 1.012 70 G CA -0.044 45.027 45.100 -0.047 0.000 0.618 70 G HN 0.269 nan 8.290 nan 0.000 0.521 71 V N 1.767 121.640 119.914 -0.068 0.000 2.539 71 V HA 0.535 4.655 4.120 -0.001 0.000 0.292 71 V C 0.128 176.190 176.094 -0.053 0.000 1.045 71 V CA -0.801 61.460 62.300 -0.065 0.000 0.945 71 V CB 1.848 33.616 31.823 -0.091 0.000 0.993 71 V HN 0.324 nan 8.190 nan 0.000 0.464 72 D N 2.616 122.996 120.400 -0.033 0.000 2.312 72 D HA 0.174 4.814 4.640 -0.001 0.000 0.252 72 D C 0.605 176.900 176.300 -0.008 0.000 1.150 72 D CA -0.133 53.857 54.000 -0.018 0.000 0.870 72 D CB 1.945 42.739 40.800 -0.009 0.000 1.153 72 D HN 0.435 nan 8.370 nan 0.000 0.457 73 V N 1.594 121.509 119.914 0.002 0.000 3.444 73 V HA 0.137 4.256 4.120 -0.001 0.000 0.308 73 V C 0.863 176.981 176.094 0.040 0.000 1.371 73 V CA -0.524 61.787 62.300 0.018 0.000 1.141 73 V CB -0.927 30.917 31.823 0.034 0.000 1.037 73 V HN 0.470 nan 8.190 nan 0.000 0.433 74 K N 0.857 121.284 120.400 0.044 0.000 2.469 74 K HA 0.260 4.580 4.320 -0.001 0.000 0.274 74 K C -0.946 175.756 176.600 0.171 0.000 0.983 74 K CA 0.052 56.375 56.287 0.061 0.000 0.974 74 K CB 0.515 33.024 32.500 0.015 0.000 0.913 74 K HN 0.324 nan 8.250 nan 0.000 0.493 75 F N 1.546 121.467 119.950 -0.048 0.000 3.484 75 F HA 0.040 4.567 4.527 -0.001 0.000 0.332 75 F C -0.800 175.045 175.800 0.075 0.000 0.972 75 F CA -0.278 57.712 58.000 -0.016 0.000 1.503 75 F CB 0.204 39.166 39.000 -0.063 0.000 1.805 75 F HN 0.841 nan 8.300 nan 0.000 0.848 76 S N 4.390 119.927 115.700 -0.271 0.000 2.623 76 S HA 0.469 4.939 4.470 -0.001 0.000 0.278 76 S C 1.275 175.641 174.600 -0.390 0.000 1.148 76 S CA -0.212 57.845 58.200 -0.237 0.000 1.028 76 S CB 1.145 64.095 63.200 -0.416 0.000 1.145 76 S HN 0.787 nan 8.310 nan 0.000 0.523 77 I N 0.864 121.216 120.570 -0.364 0.000 2.439 77 I HA -0.110 4.060 4.170 -0.001 0.000 0.251 77 I C 1.990 177.744 176.117 -0.605 0.000 1.139 77 I CA 1.245 61.963 61.300 -0.970 0.000 1.438 77 I CB -0.270 37.251 38.000 -0.797 0.000 1.085 77 I HN 0.622 nan 8.210 nan 0.000 0.427 78 E N 0.873 120.815 120.200 -0.431 0.000 2.106 78 E HA -0.233 4.116 4.350 -0.001 0.000 0.192 78 E C 1.496 177.857 176.600 -0.400 0.000 0.984 78 E CA 1.417 57.589 56.400 -0.379 0.000 0.806 78 E CB -0.604 28.938 29.700 -0.264 0.000 0.750 78 E HN 0.618 nan 8.360 nan 0.000 0.458 79 D N 0.705 120.792 120.400 -0.523 0.000 2.310 79 D HA -0.100 4.539 4.640 -0.001 0.000 0.212 79 D C 1.775 177.768 176.300 -0.512 0.000 0.965 79 D CA 0.294 53.949 54.000 -0.574 0.000 0.879 79 D CB -0.053 40.210 40.800 -0.894 0.000 0.921 79 D HN 0.056 nan 8.370 nan 0.000 0.510 80 L N 0.719 121.650 121.223 -0.487 0.000 2.127 80 L HA 0.045 4.384 4.340 -0.001 0.000 0.203 80 L C 1.548 178.390 176.870 -0.047 0.000 1.080 80 L CA 1.616 56.449 54.840 -0.012 0.000 0.768 80 L CB -0.266 41.938 42.059 0.243 0.000 0.924 80 L HN -0.208 nan 8.230 nan 0.000 0.444 81 K N 0.003 120.227 120.400 -0.293 0.000 2.097 81 K HA -0.023 4.297 4.320 -0.001 0.000 0.206 81 K C 1.810 178.325 176.600 -0.141 0.000 1.049 81 K CA 1.304 57.385 56.287 -0.344 0.000 0.933 81 K CB -0.435 31.692 32.500 -0.622 0.000 0.717 81 K HN 0.392 nan 8.250 nan 0.000 0.442 82 A N 1.278 124.011 122.820 -0.145 0.000 2.255 82 A HA -0.043 4.277 4.320 -0.001 0.000 0.206 82 A C 0.361 177.940 177.584 -0.007 0.000 1.193 82 A CA 0.496 52.487 52.037 -0.076 0.000 0.794 82 A CB -0.062 18.878 19.000 -0.100 0.000 0.794 82 A HN 0.130 nan 8.150 nan 0.000 0.481 83 Q N 0.660 120.482 119.800 0.035 0.000 2.227 83 Q HA 0.301 4.641 4.340 -0.001 0.000 0.245 83 Q C -2.611 173.442 176.000 0.088 0.000 0.926 83 Q CA -2.540 53.320 55.803 0.096 0.000 0.895 83 Q CB 0.836 29.680 28.738 0.177 0.000 1.230 83 Q HN 0.209 nan 8.270 nan 0.000 0.450 84 P HA -0.055 nan 4.420 nan 0.000 0.263 84 P C -0.492 176.863 177.300 0.091 0.000 1.195 84 P CA 0.411 63.555 63.100 0.074 0.000 0.762 84 P CB 0.435 32.173 31.700 0.064 0.000 0.799 85 K N 2.277 122.730 120.400 0.088 0.000 3.274 85 K HA -0.233 4.087 4.320 -0.001 0.000 0.300 85 K C 0.238 176.925 176.600 0.144 0.000 1.230 85 K CA 0.876 57.224 56.287 0.103 0.000 0.884 85 K CB -1.581 30.971 32.500 0.088 0.000 1.242 85 K HN 0.593 nan 8.250 nan 0.000 0.467 86 Q N -1.244 118.648 119.800 0.152 0.000 2.434 86 Q HA -0.209 4.131 4.340 -0.001 0.000 0.299 86 Q C -0.594 175.559 176.000 0.254 0.000 1.286 86 Q CA 1.456 57.380 55.803 0.203 0.000 0.872 86 Q CB -1.498 27.413 28.738 0.288 0.000 1.193 86 Q HN 0.419 nan 8.270 nan 0.000 0.466 87 T N -0.540 114.145 114.554 0.218 0.000 2.924 87 T HA 0.727 5.076 4.350 -0.001 0.000 0.291 87 T C -0.224 174.622 174.700 0.243 0.000 1.045 87 T CA -0.214 62.025 62.100 0.232 0.000 1.015 87 T CB 2.448 71.417 68.868 0.169 0.000 1.103 87 T HN 0.206 nan 8.240 nan 0.000 0.496 88 T N 0.048 114.757 114.554 0.258 0.000 2.749 88 T HA 0.447 4.797 4.350 -0.001 0.000 0.310 88 T C -1.276 173.539 174.700 0.190 0.000 1.496 88 T CA -0.731 61.492 62.100 0.206 0.000 1.006 88 T CB 0.459 69.455 68.868 0.213 0.000 1.457 88 T HN 0.962 nan 8.240 nan 0.000 0.497 89 C N 1.946 121.316 119.300 0.116 0.000 2.285 89 C HA 0.620 5.079 4.460 -0.001 0.000 0.335 89 C C 0.553 175.583 174.990 0.066 0.000 1.267 89 C CA -1.174 57.931 59.018 0.145 0.000 1.762 89 C CB -0.702 27.117 27.740 0.133 0.000 2.365 89 C HN 0.781 nan 8.230 nan 0.000 0.527 90 W N 5.506 126.765 121.300 -0.068 0.000 2.081 90 W HA 0.230 4.890 4.660 -0.000 0.000 0.433 90 W C -0.009 176.414 176.519 -0.160 0.000 0.876 90 W CA 0.295 57.555 57.345 -0.142 0.000 1.631 90 W CB -0.001 29.389 29.460 -0.117 0.000 1.757 90 W HN 0.996 nan 8.180 nan 0.000 0.298 91 D N 0.089 120.392 120.400 -0.161 0.000 2.433 91 D HA 0.524 5.163 4.640 -0.001 0.000 0.255 91 D C 1.340 177.462 176.300 -0.297 0.000 1.226 91 D CA 0.551 54.448 54.000 -0.172 0.000 1.015 91 D CB 0.975 41.680 40.800 -0.158 0.000 1.091 91 D HN 0.352 nan 8.370 nan 0.000 0.527 92 G N -1.340 107.226 108.800 -0.391 0.000 2.527 92 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.218 92 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.218 92 G C 0.315 174.808 174.900 -0.678 0.000 1.177 92 G CA -0.060 44.591 45.100 -0.749 0.000 0.695 92 G HN 0.822 nan 8.290 nan 0.000 0.517 93 V N 2.755 122.441 119.914 -0.381 0.000 2.621 93 V HA 0.125 4.244 4.120 -0.001 0.000 0.300 93 V C 1.372 177.112 176.094 -0.590 0.000 1.031 93 V CA 1.350 63.452 62.300 -0.329 0.000 1.210 93 V CB 0.716 32.470 31.823 -0.115 0.000 0.864 93 V HN 0.500 nan 8.190 nan 0.000 0.477 94 R N 2.870 122.918 120.500 -0.753 0.000 2.572 94 R HA 0.185 4.524 4.340 -0.001 0.000 0.370 94 R C 0.381 176.105 176.300 -0.959 0.000 1.005 94 R CA -0.217 55.007 56.100 -1.460 0.000 1.146 94 R CB 0.074 29.641 30.300 -1.223 0.000 1.390 94 R HN 0.690 nan 8.270 nan 0.000 0.553 95 N N 0.842 119.300 118.700 -0.404 0.000 2.439 95 N HA 0.017 4.757 4.740 -0.001 0.000 0.249 95 N C 0.610 176.130 175.510 0.017 0.000 1.003 95 N CA 0.023 52.994 53.050 -0.131 0.000 0.942 95 N CB 0.592 39.050 38.487 -0.047 0.000 1.115 95 N HN -0.077 nan 8.380 nan 0.000 0.505 96 Y N 2.287 122.730 120.300 0.239 0.000 2.062 96 Y HA -0.311 4.239 4.550 -0.001 0.000 0.276 96 Y C 2.550 178.456 175.900 0.010 0.000 1.189 96 Y CA 2.023 60.218 58.100 0.158 0.000 1.130 96 Y CB -0.303 38.203 38.460 0.077 0.000 0.959 96 Y HN 0.646 nan 8.280 nan 0.000 0.499 97 Q N -0.157 119.709 119.800 0.109 0.000 2.170 97 Q HA -0.185 4.155 4.340 -0.001 0.000 0.203 97 Q C 2.263 178.172 176.000 -0.152 0.000 0.976 97 Q CA 1.294 57.038 55.803 -0.098 0.000 0.858 97 Q CB -0.223 28.486 28.738 -0.049 0.000 0.907 97 Q HN 0.509 nan 8.270 nan 0.000 0.433 98 A N 0.971 123.812 122.820 0.035 0.000 1.898 98 A HA -0.135 4.185 4.320 -0.001 0.000 0.214 98 A C 2.100 179.729 177.584 0.075 0.000 1.183 98 A CA 1.058 53.168 52.037 0.122 0.000 0.622 98 A CB -0.523 18.518 19.000 0.068 0.000 0.824 98 A HN 0.366 nan 8.150 nan 0.000 0.444 99 R N -0.030 120.504 120.500 0.057 0.000 2.080 99 R HA -0.177 4.163 4.340 -0.001 0.000 0.236 99 R C 1.515 177.823 176.300 0.015 0.000 1.137 99 R CA 1.919 58.062 56.100 0.073 0.000 0.943 99 R CB -0.405 29.996 30.300 0.170 0.000 0.846 99 R HN 0.457 nan 8.270 nan 0.000 0.431 100 N N -0.119 118.557 118.700 -0.040 0.000 2.430 100 N HA -0.147 4.592 4.740 -0.001 0.000 0.186 100 N C 1.230 176.701 175.510 -0.066 0.000 1.032 100 N CA 1.006 54.003 53.050 -0.088 0.000 0.893 100 N CB -0.220 38.175 38.487 -0.154 0.000 0.957 100 N HN 0.190 nan 8.380 nan 0.000 0.442 101 F N 0.442 120.382 119.950 -0.017 0.000 2.219 101 F HA 0.169 4.695 4.527 -0.001 0.000 0.294 101 F C 2.041 177.632 175.800 -0.350 0.000 1.086 101 F CA 0.164 58.109 58.000 -0.090 0.000 1.330 101 F CB -0.701 38.290 39.000 -0.015 0.000 1.047 101 F HN -0.040 nan 8.300 nan 0.000 0.495 102 L N -0.491 120.680 121.223 -0.086 0.000 2.079 102 L HA -0.226 4.113 4.340 -0.001 0.000 0.210 102 L C 2.489 179.276 176.870 -0.137 0.000 1.081 102 L CA 1.335 56.057 54.840 -0.197 0.000 0.752 102 L CB -0.514 41.485 42.059 -0.100 0.000 0.896 102 L HN 0.052 nan 8.230 nan 0.000 0.433 103 R N -0.449 120.019 120.500 -0.054 0.000 2.148 103 R HA -0.032 4.307 4.340 -0.001 0.000 0.223 103 R C 2.110 178.407 176.300 -0.005 0.000 1.088 103 R CA 1.030 57.120 56.100 -0.017 0.000 0.985 103 R CB -0.172 30.129 30.300 0.001 0.000 0.880 103 R HN 0.307 nan 8.270 nan 0.000 0.451 104 A N 0.239 123.066 122.820 0.011 0.000 2.251 104 A HA 0.147 4.466 4.320 -0.001 0.000 0.209 104 A C 0.659 178.294 177.584 0.086 0.000 1.187 104 A CA -0.067 52.027 52.037 0.095 0.000 0.823 104 A CB -0.009 19.139 19.000 0.247 0.000 0.846 104 A HN 0.116 nan 8.150 nan 0.000 0.486 105 M N 0.867 120.388 119.600 -0.132 0.000 2.238 105 M HA 0.192 4.672 4.480 -0.001 0.000 0.347 105 M C -0.112 176.186 176.300 -0.004 0.000 1.173 105 M CA 0.700 55.902 55.300 -0.162 0.000 1.147 105 M CB 0.666 32.946 32.600 -0.535 0.000 1.547 105 M HN 0.078 nan 8.290 nan 0.000 0.455 106 K N 2.469 122.919 120.400 0.084 0.000 2.156 106 K HA 0.572 4.892 4.320 -0.001 0.000 0.250 106 K C -0.938 175.682 176.600 0.035 0.000 0.955 106 K CA -0.839 55.479 56.287 0.052 0.000 0.855 106 K CB 1.559 34.094 32.500 0.058 0.000 1.101 106 K HN 0.563 nan 8.250 nan 0.000 0.434 107 L N 1.471 122.705 121.223 0.018 0.000 2.525 107 L HA -0.039 4.300 4.340 -0.001 0.000 0.278 107 L C 1.414 178.294 176.870 0.017 0.000 1.218 107 L CA 0.996 55.844 54.840 0.014 0.000 0.878 107 L CB -0.110 41.954 42.059 0.007 0.000 1.127 107 L HN 1.131 nan 8.230 nan 0.000 0.492 108 G N 1.492 110.304 108.800 0.021 0.000 2.358 108 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.224 108 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.224 108 G C 0.278 175.191 174.900 0.023 0.000 1.073 108 G CA -0.178 44.932 45.100 0.017 0.000 0.635 108 G HN 0.617 nan 8.290 nan 0.000 0.509 109 E N 1.675 121.898 120.200 0.039 0.000 2.459 109 E HA 0.334 4.684 4.350 -0.001 0.000 0.264 109 E C 0.268 176.924 176.600 0.094 0.000 1.055 109 E CA 0.672 57.105 56.400 0.056 0.000 0.957 109 E CB 0.440 30.252 29.700 0.186 0.000 0.952 109 E HN 0.643 nan 8.360 nan 0.000 0.448 110 E N -0.226 120.026 120.200 0.087 0.000 2.232 110 E HA 0.630 4.980 4.350 -0.001 0.000 0.265 110 E C -1.079 175.610 176.600 0.147 0.000 1.001 110 E CA -0.929 55.524 56.400 0.088 0.000 0.870 110 E CB 1.741 31.471 29.700 0.050 0.000 1.175 110 E HN 0.481 nan 8.360 nan 0.000 0.407 111 A N 1.560 124.431 122.820 0.084 0.000 2.465 111 A HA 0.464 4.783 4.320 -0.001 0.000 0.292 111 A C -1.461 176.180 177.584 0.095 0.000 1.041 111 A CA -0.719 51.383 52.037 0.108 0.000 0.718 111 A CB 0.440 19.486 19.000 0.076 0.000 1.266 111 A HN 0.424 nan 8.150 nan 0.000 0.403 112 F N 1.387 121.464 119.950 0.212 0.000 2.495 112 F HA 0.340 4.866 4.527 -0.001 0.000 0.365 112 F C 0.340 176.288 175.800 0.246 0.000 1.090 112 F CA 0.272 58.399 58.000 0.211 0.000 1.235 112 F CB 0.508 39.612 39.000 0.174 0.000 1.119 112 F HN 0.520 nan 8.300 nan 0.000 0.562 113 F N 5.785 125.968 119.950 0.388 0.000 2.404 113 F HA 0.217 4.743 4.527 -0.001 0.000 0.359 113 F C -0.709 175.296 175.800 0.341 0.000 1.134 113 F CA -1.171 57.053 58.000 0.373 0.000 1.160 113 F CB -0.405 38.825 39.000 0.383 0.000 1.186 113 F HN 0.328 nan 8.300 nan 0.000 0.526 114 Y N 6.082 126.629 120.300 0.412 0.000 2.313 114 Y HA 0.301 4.851 4.550 -0.001 0.000 0.332 114 Y C -0.336 175.885 175.900 0.534 0.000 1.071 114 Y CA -0.454 57.862 58.100 0.359 0.000 1.169 114 Y CB 0.370 38.944 38.460 0.191 0.000 1.192 114 Y HN 0.534 nan 8.280 nan 0.000 0.487 115 H N 3.622 122.712 119.070 0.034 0.000 2.652 115 H HA 0.175 4.731 4.556 -0.001 0.000 0.298 115 H C -0.341 174.986 175.328 -0.002 0.000 1.076 115 H CA -0.546 55.588 56.048 0.143 0.000 1.360 115 H CB 1.118 30.947 29.762 0.112 0.000 1.421 115 H HN 0.527 nan 8.280 nan 0.000 0.464 116 S N 4.012 119.938 115.700 0.378 0.000 3.363 116 S HA 0.060 4.529 4.470 -0.001 0.000 0.267 116 S C -0.152 174.569 174.600 0.201 0.000 1.288 116 S CA -0.713 57.709 58.200 0.370 0.000 0.948 116 S CB -0.779 62.633 63.200 0.354 0.000 1.397 116 S HN 0.637 nan 8.310 nan 0.000 0.493 117 N N 1.666 120.458 118.700 0.152 0.000 2.432 117 N HA 0.403 5.143 4.740 -0.001 0.000 0.292 117 N C 0.783 176.349 175.510 0.094 0.000 1.193 117 N CA -0.656 52.447 53.050 0.089 0.000 0.878 117 N CB 1.380 39.898 38.487 0.052 0.000 1.252 117 N HN 0.358 nan 8.380 nan 0.000 0.520 118 C N 1.071 120.409 119.300 0.064 0.000 2.541 118 C HA 0.279 4.738 4.460 -0.001 0.000 0.284 118 C C 2.257 177.282 174.990 0.058 0.000 1.341 118 C CA 0.512 59.568 59.018 0.064 0.000 1.732 118 C CB -0.952 26.815 27.740 0.046 0.000 2.126 118 C HN 0.878 nan 8.230 nan 0.000 0.505 119 K N 0.592 121.016 120.400 0.040 0.000 2.155 119 K HA -0.036 4.284 4.320 -0.001 0.000 0.203 119 K C 0.320 176.948 176.600 0.047 0.000 1.052 119 K CA 1.409 57.716 56.287 0.033 0.000 0.948 119 K CB 0.020 32.525 32.500 0.009 0.000 0.728 119 K HN 0.710 nan 8.250 nan 0.000 0.448 120 E N 0.918 121.149 120.200 0.053 0.000 3.544 120 E HA 0.216 4.566 4.350 -0.001 0.000 0.264 120 E C -2.881 173.817 176.600 0.165 0.000 1.225 120 E CA -1.878 54.576 56.400 0.089 0.000 1.045 120 E CB 0.950 30.645 29.700 -0.008 0.000 1.338 120 E HN 0.083 nan 8.360 nan 0.000 0.395 121 P HA 0.495 nan 4.420 nan 0.000 0.274 121 P C 0.306 177.662 177.300 0.094 0.000 1.231 121 P CA 0.440 63.608 63.100 0.114 0.000 0.790 121 P CB 1.671 33.466 31.700 0.159 0.000 0.951 122 G N 0.916 109.536 108.800 -0.300 0.000 2.341 122 G HA2 0.254 4.213 3.960 -0.001 0.000 0.293 122 G HA3 0.254 4.213 3.960 -0.001 0.000 0.293 122 G C -1.761 172.809 174.900 -0.550 0.000 1.298 122 G CA -0.825 44.007 45.100 -0.447 0.000 0.868 122 G HN 0.420 nan 8.290 nan 0.000 0.540 123 I N 1.712 121.976 120.570 -0.509 0.000 2.307 123 I HA 0.479 4.649 4.170 -0.001 0.000 0.289 123 I C 1.241 177.262 176.117 -0.159 0.000 1.021 123 I CA -0.268 60.896 61.300 -0.226 0.000 1.224 123 I CB 1.643 39.496 38.000 -0.244 0.000 1.376 123 I HN 0.738 nan 8.210 nan 0.000 0.470 124 A N 4.860 127.711 122.820 0.053 0.000 2.044 124 A HA 0.606 4.925 4.320 -0.001 0.000 0.213 124 A C 0.980 178.636 177.584 0.121 0.000 1.169 124 A CA 0.719 52.849 52.037 0.155 0.000 0.724 124 A CB 0.180 19.087 19.000 -0.155 0.000 0.840 124 A HN 0.782 nan 8.150 nan 0.000 0.463 125 G N -1.827 107.084 108.800 0.185 0.000 2.554 125 G HA2 0.490 4.449 3.960 -0.001 0.000 0.306 125 G HA3 0.490 4.449 3.960 -0.001 0.000 0.306 125 G C -2.079 173.060 174.900 0.398 0.000 1.320 125 G CA -0.407 44.863 45.100 0.283 0.000 0.800 125 G HN 0.422 nan 8.290 nan 0.000 0.481 126 L N 0.639 122.048 121.223 0.310 0.000 2.354 126 L HA 0.940 5.280 4.340 -0.001 0.000 0.269 126 L C 0.110 177.090 176.870 0.183 0.000 1.005 126 L CA -0.808 54.161 54.840 0.216 0.000 0.819 126 L CB 1.856 43.946 42.059 0.051 0.000 1.311 126 L HN 0.920 nan 8.230 nan 0.000 0.423 127 M N 2.184 121.900 119.600 0.194 0.000 2.716 127 M HA 0.660 5.139 4.480 -0.001 0.000 0.278 127 M C -1.827 174.541 176.300 0.113 0.000 1.281 127 M CA -0.848 54.573 55.300 0.201 0.000 0.814 127 M CB 2.559 35.395 32.600 0.392 0.000 1.719 127 M HN 0.515 nan 8.290 nan 0.000 0.457 128 K N 0.670 121.133 120.400 0.106 0.000 2.443 128 K HA 0.700 5.020 4.320 -0.001 0.000 0.251 128 K C -1.757 174.884 176.600 0.068 0.000 0.972 128 K CA -0.797 55.532 56.287 0.070 0.000 0.833 128 K CB 2.323 34.851 32.500 0.046 0.000 1.317 128 K HN 0.615 nan 8.250 nan 0.000 0.441 129 I N 2.846 123.440 120.570 0.040 0.000 2.379 129 I HA -0.020 4.149 4.170 -0.001 0.000 0.290 129 I C 0.761 176.898 176.117 0.033 0.000 1.063 129 I CA -0.043 61.270 61.300 0.022 0.000 1.351 129 I CB 1.566 39.553 38.000 -0.023 0.000 1.410 129 I HN 0.654 nan 8.210 nan 0.000 0.505 130 V N 2.935 122.877 119.914 0.047 0.000 3.605 130 V HA 0.391 4.510 4.120 -0.001 0.000 0.284 130 V C 0.463 176.570 176.094 0.021 0.000 1.386 130 V CA -0.000 62.322 62.300 0.037 0.000 1.053 130 V CB -0.434 31.420 31.823 0.052 0.000 0.857 130 V HN 0.660 nan 8.190 nan 0.000 0.436 131 K N 1.222 121.640 120.400 0.028 0.000 2.581 131 K HA 0.415 4.735 4.320 -0.001 0.000 0.249 131 K C -0.615 176.008 176.600 0.039 0.000 0.966 131 K CA -0.383 55.908 56.287 0.005 0.000 0.811 131 K CB 2.183 34.668 32.500 -0.024 0.000 1.223 131 K HN 0.430 nan 8.250 nan 0.000 0.438 132 E N 1.689 121.900 120.200 0.019 0.000 2.390 132 E HA 0.200 4.550 4.350 -0.001 0.000 0.261 132 E C -0.056 176.626 176.600 0.138 0.000 1.076 132 E CA -0.305 56.121 56.400 0.044 0.000 0.905 132 E CB 0.835 30.547 29.700 0.020 0.000 0.984 132 E HN 0.712 nan 8.360 nan 0.000 0.427 133 A N 2.048 124.946 122.820 0.129 0.000 2.642 133 A HA 0.054 4.373 4.320 -0.001 0.000 0.228 133 A C -0.571 177.211 177.584 0.330 0.000 1.045 133 A CA 0.940 53.090 52.037 0.189 0.000 0.760 133 A CB -0.408 18.636 19.000 0.074 0.000 0.958 133 A HN 0.585 nan 8.150 nan 0.000 0.505 134 Y N -2.269 118.054 120.300 0.037 0.000 2.779 134 Y HA 0.656 5.206 4.550 -0.001 0.000 0.340 134 Y C -3.439 172.513 175.900 0.087 0.000 1.252 134 Y CA -3.057 55.074 58.100 0.052 0.000 1.072 134 Y CB -0.098 38.389 38.460 0.045 0.000 1.343 134 Y HN 0.424 nan 8.280 nan 0.000 0.450 135 P HA 0.056 nan 4.420 nan 0.000 0.265 135 P C -0.701 176.550 177.300 -0.082 0.000 1.193 135 P CA 0.363 63.500 63.100 0.062 0.000 0.765 135 P CB 0.503 32.332 31.700 0.215 0.000 0.823 136 D N 2.417 122.821 120.400 0.006 0.000 2.339 136 D HA -0.020 4.619 4.640 -0.001 0.000 0.241 136 D C 1.377 177.773 176.300 0.160 0.000 1.183 136 D CA -0.103 53.906 54.000 0.014 0.000 0.859 136 D CB 0.446 41.228 40.800 -0.030 0.000 1.067 136 D HN 0.497 nan 8.370 nan 0.000 0.484 137 H N 2.053 121.155 119.070 0.054 0.000 2.456 137 H HA -0.143 4.413 4.556 -0.001 0.000 0.296 137 H C 1.374 176.813 175.328 0.184 0.000 1.079 137 H CA 1.674 57.829 56.048 0.179 0.000 1.322 137 H CB -1.081 28.755 29.762 0.124 0.000 1.388 137 H HN 0.408 nan 8.280 nan 0.000 0.538 138 T N -0.660 113.657 114.554 -0.395 0.000 3.072 138 T HA -0.141 4.209 4.350 -0.001 0.000 0.266 138 T C 1.805 176.461 174.700 -0.072 0.000 1.127 138 T CA 0.909 62.854 62.100 -0.257 0.000 1.107 138 T CB -0.276 68.400 68.868 -0.321 0.000 0.910 138 T HN 0.701 nan 8.240 nan 0.000 0.513 139 Q N -0.310 119.405 119.800 -0.142 0.000 2.369 139 Q HA -0.018 4.322 4.340 -0.001 0.000 0.206 139 Q C 1.325 177.145 176.000 -0.299 0.000 0.963 139 Q CA 0.967 56.612 55.803 -0.263 0.000 0.894 139 Q CB -0.481 28.055 28.738 -0.337 0.000 0.965 139 Q HN 0.575 nan 8.270 nan 0.000 0.475 140 F N 1.704 121.772 119.950 0.197 0.000 2.437 140 F HA 0.212 4.739 4.527 -0.001 0.000 0.288 140 F C 0.506 176.502 175.800 0.327 0.000 1.085 140 F CA -0.153 58.017 58.000 0.283 0.000 1.430 140 F CB 0.163 39.264 39.000 0.168 0.000 1.120 140 F HN -0.019 nan 8.300 nan 0.000 0.556 141 E N 2.281 122.672 120.200 0.318 0.000 2.037 141 E HA -0.093 4.256 4.350 -0.001 0.000 0.253 141 E C 1.105 177.672 176.600 -0.054 0.000 1.265 141 E CA -0.113 56.355 56.400 0.113 0.000 0.972 141 E CB 0.279 30.013 29.700 0.057 0.000 1.054 141 E HN 0.033 nan 8.360 nan 0.000 0.432 142 K N 3.889 124.031 120.400 -0.431 0.000 2.304 142 K HA -0.274 4.046 4.320 -0.001 0.000 0.204 142 K C 1.012 177.326 176.600 -0.478 0.000 1.044 142 K CA 1.756 57.363 56.287 -1.135 0.000 0.932 142 K CB -0.030 31.938 32.500 -0.888 0.000 0.735 142 K HN 0.428 nan 8.250 nan 0.000 0.468 143 N N 0.477 119.038 118.700 -0.231 0.000 2.047 143 N HA -0.185 4.554 4.740 -0.001 0.000 0.193 143 N C 0.598 176.049 175.510 -0.099 0.000 1.055 143 N CA 0.893 53.864 53.050 -0.132 0.000 0.847 143 N CB -1.428 37.009 38.487 -0.083 0.000 1.038 143 N HN 0.237 nan 8.380 nan 0.000 0.427 144 N N 2.884 121.541 118.700 -0.072 0.000 2.236 144 N HA -0.060 4.679 4.740 -0.001 0.000 0.238 144 N C -1.727 173.717 175.510 -0.111 0.000 1.244 144 N CA -0.649 52.350 53.050 -0.085 0.000 0.848 144 N CB 0.929 39.378 38.487 -0.062 0.000 1.094 144 N HN 0.073 nan 8.380 nan 0.000 0.448 145 P HA -0.071 nan 4.420 nan 0.000 0.237 145 P C -0.357 176.685 177.300 -0.430 0.000 1.178 145 P CA 1.229 64.123 63.100 -0.343 0.000 0.766 145 P CB 0.143 31.579 31.700 -0.440 0.000 0.876 146 H N -2.187 116.830 119.070 -0.088 0.000 2.542 146 H HA 0.124 4.680 4.556 -0.001 0.000 0.283 146 H C 0.383 175.623 175.328 -0.146 0.000 1.059 146 H CA -0.938 55.008 56.048 -0.171 0.000 1.162 146 H CB -0.630 28.986 29.762 -0.243 0.000 1.539 146 H HN 0.159 nan 8.280 nan 0.000 0.543 147 Y N 2.443 122.686 120.300 -0.096 0.000 2.683 147 Y HA 0.116 4.666 4.550 -0.001 0.000 0.340 147 Y C -0.049 175.815 175.900 -0.059 0.000 1.245 147 Y CA 0.128 58.181 58.100 -0.078 0.000 1.485 147 Y CB 0.574 39.002 38.460 -0.053 0.000 1.328 147 Y HN 0.004 nan 8.280 nan 0.000 0.603 148 D N 6.686 126.526 120.400 -0.932 0.000 2.602 148 D HA 0.272 4.912 4.640 -0.001 0.000 0.245 148 D C -2.380 173.415 176.300 -0.841 0.000 1.325 148 D CA -1.929 51.665 54.000 -0.677 0.000 0.952 148 D CB 2.247 42.956 40.800 -0.151 0.000 1.317 148 D HN 0.288 nan 8.370 nan 0.000 0.577 149 P HA -0.084 nan 4.420 nan 0.000 0.218 149 P C 1.181 178.422 177.300 -0.097 0.000 1.149 149 P CA 0.882 63.817 63.100 -0.275 0.000 0.817 149 P CB 0.264 31.922 31.700 -0.069 0.000 0.785 150 S N -2.398 113.249 115.700 -0.089 0.000 2.603 150 S HA 0.043 4.512 4.470 -0.001 0.000 0.229 150 S C 1.047 175.623 174.600 -0.040 0.000 0.972 150 S CA -0.100 58.081 58.200 -0.032 0.000 0.935 150 S CB -0.826 62.369 63.200 -0.008 0.000 0.769 150 S HN -0.024 nan 8.310 nan 0.000 0.536 151 S N 2.001 117.659 115.700 -0.071 0.000 2.475 151 S HA 0.402 4.872 4.470 -0.001 0.000 0.281 151 S C -0.445 174.296 174.600 0.236 0.000 1.198 151 S CA -0.759 57.407 58.200 -0.056 0.000 1.063 151 S CB 0.196 63.206 63.200 -0.315 0.000 0.972 151 S HN 0.209 nan 8.310 nan 0.000 0.486 152 K N 3.939 124.485 120.400 0.244 0.000 2.172 152 K HA 0.244 4.564 4.320 -0.001 0.000 0.276 152 K C 0.718 177.523 176.600 0.341 0.000 1.013 152 K CA -0.367 56.081 56.287 0.267 0.000 0.913 152 K CB 1.208 33.772 32.500 0.108 0.000 1.055 152 K HN 0.663 nan 8.250 nan 0.000 0.461 153 E N 0.810 121.017 120.200 0.012 0.000 2.204 153 E HA -0.200 4.150 4.350 -0.001 0.000 0.194 153 E C 1.147 177.684 176.600 -0.104 0.000 0.989 153 E CA 1.327 57.483 56.400 -0.406 0.000 0.824 153 E CB 0.031 29.394 29.700 -0.561 0.000 0.756 153 E HN 0.691 nan 8.360 nan 0.000 0.477 154 D N -0.118 120.266 120.400 -0.028 0.000 2.218 154 D HA -0.171 4.468 4.640 -0.001 0.000 0.204 154 D C 0.148 176.460 176.300 0.021 0.000 0.976 154 D CA 0.967 54.964 54.000 -0.005 0.000 0.853 154 D CB 0.159 40.960 40.800 0.002 0.000 0.939 154 D HN -0.010 nan 8.370 nan 0.000 0.481 155 N N -0.586 118.147 118.700 0.055 0.000 2.884 155 N HA 0.187 4.927 4.740 -0.001 0.000 0.211 155 N C -2.823 172.730 175.510 0.072 0.000 1.442 155 N CA -1.177 51.903 53.050 0.049 0.000 0.757 155 N CB 1.017 39.514 38.487 0.015 0.000 1.461 155 N HN -0.092 nan 8.380 nan 0.000 0.557 156 P HA -0.019 nan 4.420 nan 0.000 0.266 156 P C -0.165 177.082 177.300 -0.087 0.000 1.186 156 P CA 0.230 63.423 63.100 0.155 0.000 0.767 156 P CB 1.120 33.002 31.700 0.303 0.000 0.820 157 K N 1.043 121.254 120.400 -0.315 0.000 2.284 157 K HA 0.060 4.379 4.320 -0.001 0.000 0.198 157 K C 0.314 176.419 176.600 -0.826 0.000 1.048 157 K CA 0.653 56.553 56.287 -0.646 0.000 0.987 157 K CB 0.007 31.934 32.500 -0.955 0.000 0.800 157 K HN 0.428 nan 8.250 nan 0.000 0.486 158 W N 1.954 123.169 121.300 -0.142 0.000 2.469 158 W HA 0.336 4.995 4.660 -0.001 0.000 0.320 158 W C -0.200 176.243 176.519 -0.128 0.000 1.086 158 W CA -0.893 56.348 57.345 -0.175 0.000 1.211 158 W CB 1.569 30.881 29.460 -0.247 0.000 1.298 158 W HN -0.167 nan 8.180 nan 0.000 0.525 159 S N 2.771 118.561 115.700 0.149 0.000 2.745 159 S HA 0.850 5.320 4.470 -0.001 0.000 0.306 159 S C -0.483 174.099 174.600 -0.030 0.000 1.137 159 S CA -1.124 57.092 58.200 0.027 0.000 0.900 159 S CB 1.872 65.088 63.200 0.026 0.000 1.176 159 S HN 0.557 nan 8.310 nan 0.000 0.520 160 M N -0.508 119.019 119.600 -0.121 0.000 2.880 160 M HA 0.845 5.324 4.480 -0.001 0.000 0.269 160 M C -1.659 174.621 176.300 -0.035 0.000 1.248 160 M CA -1.047 54.191 55.300 -0.103 0.000 0.821 160 M CB 1.575 34.078 32.600 -0.163 0.000 1.650 160 M HN 0.585 nan 8.290 nan 0.000 0.479 161 V N -2.348 117.615 119.914 0.081 0.000 3.167 161 V HA 0.763 4.882 4.120 -0.001 0.000 0.310 161 V C -1.812 174.430 176.094 0.246 0.000 1.207 161 V CA -0.641 61.772 62.300 0.188 0.000 1.059 161 V CB 2.136 33.979 31.823 0.033 0.000 1.079 161 V HN 0.878 nan 8.190 nan 0.000 0.446 162 D N 1.582 122.117 120.400 0.226 0.000 2.344 162 D HA 0.637 5.277 4.640 -0.001 0.000 0.239 162 D C -0.231 176.166 176.300 0.162 0.000 1.064 162 D CA -0.015 54.111 54.000 0.209 0.000 0.829 162 D CB 1.823 42.728 40.800 0.174 0.000 1.129 162 D HN 0.974 nan 8.370 nan 0.000 0.506 163 V N 0.251 120.298 119.914 0.222 0.000 2.769 163 V HA 0.664 4.783 4.120 -0.001 0.000 0.312 163 V C -0.442 175.809 176.094 0.262 0.000 1.058 163 V CA -0.823 61.606 62.300 0.215 0.000 0.952 163 V CB 1.986 33.958 31.823 0.248 0.000 1.019 163 V HN 0.440 nan 8.190 nan 0.000 0.445 164 Q N 2.120 122.057 119.800 0.228 0.000 2.365 164 Q HA 0.513 4.852 4.340 -0.001 0.000 0.269 164 Q C -1.330 174.846 176.000 0.292 0.000 1.061 164 Q CA -0.851 55.097 55.803 0.242 0.000 0.816 164 Q CB 2.255 31.088 28.738 0.158 0.000 1.325 164 Q HN 0.852 nan 8.270 nan 0.000 0.446 165 F N 3.554 123.609 119.950 0.175 0.000 2.506 165 F HA 0.170 4.697 4.527 -0.000 0.000 0.351 165 F C -0.259 175.609 175.800 0.114 0.000 1.136 165 F CA 0.339 58.434 58.000 0.158 0.000 1.298 165 F CB 0.885 39.959 39.000 0.123 0.000 1.145 165 F HN 0.435 nan 8.300 nan 0.000 0.593 166 V N 4.455 123.872 119.914 -0.828 0.000 3.054 166 V HA 0.298 4.418 4.120 -0.001 0.000 0.227 166 V C -0.023 175.454 176.094 -1.028 0.000 1.252 166 V CA 0.754 62.663 62.300 -0.651 0.000 1.279 166 V CB 0.188 31.846 31.823 -0.276 0.000 1.118 166 V HN 0.866 nan 8.190 nan 0.000 0.504 167 R N -1.170 118.648 120.500 -1.138 0.000 2.752 167 R HA 0.464 4.803 4.340 -0.001 0.000 0.277 167 R C -1.560 174.723 176.300 -0.029 0.000 1.024 167 R CA -0.793 54.953 56.100 -0.589 0.000 0.866 167 R CB 0.889 31.066 30.300 -0.204 0.000 1.278 167 R HN 0.019 nan 8.270 nan 0.000 0.473 168 M N 0.996 120.738 119.600 0.237 0.000 2.613 168 M HA 0.408 4.888 4.480 -0.001 0.000 0.301 168 M C -0.001 176.384 176.300 0.142 0.000 1.205 168 M CA -1.103 54.352 55.300 0.258 0.000 0.950 168 M CB 1.295 34.028 32.600 0.222 0.000 1.585 168 M HN 0.553 nan 8.290 nan 0.000 0.490 169 M N 1.066 120.745 119.600 0.132 0.000 2.245 169 M HA 0.116 4.596 4.480 -0.001 0.000 0.330 169 M C 1.116 177.451 176.300 0.058 0.000 1.098 169 M CA 0.398 55.747 55.300 0.082 0.000 1.172 169 M CB -0.271 32.356 32.600 0.045 0.000 1.467 169 M HN 0.562 nan 8.290 nan 0.000 0.454 170 K N 0.800 121.216 120.400 0.025 0.000 2.519 170 K HA -0.074 4.245 4.320 -0.001 0.000 0.196 170 K C 0.254 176.868 176.600 0.024 0.000 1.041 170 K CA 0.838 57.136 56.287 0.018 0.000 0.954 170 K CB 0.360 32.857 32.500 -0.004 0.000 0.774 170 K HN 0.420 nan 8.250 nan 0.000 0.480 171 R N -0.295 120.224 120.500 0.032 0.000 2.907 171 R HA -0.027 4.313 4.340 -0.001 0.000 0.246 171 R C -1.665 174.677 176.300 0.070 0.000 1.082 171 R CA -0.598 55.535 56.100 0.054 0.000 1.003 171 R CB -0.037 30.278 30.300 0.026 0.000 1.261 171 R HN -0.059 nan 8.270 nan 0.000 0.474 172 F N 4.883 124.817 119.950 -0.028 0.000 2.628 172 F HA 0.232 4.759 4.527 -0.000 0.000 0.362 172 F C 0.075 175.851 175.800 -0.041 0.000 1.148 172 F CA 0.379 58.354 58.000 -0.041 0.000 1.352 172 F CB 0.489 39.467 39.000 -0.036 0.000 1.081 172 F HN 0.284 nan 8.300 nan 0.000 0.605 173 I N 7.238 127.168 120.570 -1.066 0.000 2.411 173 I HA 0.267 4.436 4.170 -0.001 0.000 0.284 173 I C -2.485 173.004 176.117 -1.045 0.000 1.012 173 I CA -2.310 58.535 61.300 -0.759 0.000 1.119 173 I CB 1.215 38.937 38.000 -0.464 0.000 1.261 173 I HN 0.374 nan 8.210 nan 0.000 0.448 174 P HA 0.121 nan 4.420 nan 0.000 0.275 174 P C 0.928 178.205 177.300 -0.037 0.000 1.228 174 P CA -0.464 62.526 63.100 -0.183 0.000 0.786 174 P CB 1.113 32.855 31.700 0.070 0.000 0.927 175 L N 3.632 124.896 121.223 0.069 0.000 2.187 175 L HA -0.170 4.169 4.340 -0.001 0.000 0.213 175 L C 1.943 178.963 176.870 0.250 0.000 1.100 175 L CA 2.088 57.052 54.840 0.207 0.000 0.765 175 L CB -1.421 40.785 42.059 0.246 0.000 0.904 175 L HN 0.398 nan 8.230 nan 0.000 0.437 176 A N -0.947 121.969 122.820 0.161 0.000 1.898 176 A HA -0.218 4.102 4.320 -0.001 0.000 0.216 176 A C 2.339 179.974 177.584 0.085 0.000 1.181 176 A CA 1.608 53.717 52.037 0.120 0.000 0.620 176 A CB -0.599 18.451 19.000 0.084 0.000 0.819 176 A HN 0.588 nan 8.150 nan 0.000 0.442 177 E N -0.275 119.976 120.200 0.086 0.000 2.072 177 E HA -0.117 4.233 4.350 -0.001 0.000 0.191 177 E C 1.932 178.660 176.600 0.213 0.000 0.985 177 E CA 0.843 57.301 56.400 0.097 0.000 0.801 177 E CB -0.150 29.613 29.700 0.105 0.000 0.750 177 E HN 0.633 nan 8.360 nan 0.000 0.452 178 L N 0.691 122.068 121.223 0.257 0.000 2.093 178 L HA -0.165 4.175 4.340 -0.001 0.000 0.208 178 L C 2.718 179.747 176.870 0.265 0.000 1.085 178 L CA 1.088 56.163 54.840 0.393 0.000 0.755 178 L CB -0.293 42.050 42.059 0.475 0.000 0.904 178 L HN 0.079 nan 8.230 nan 0.000 0.435 179 K N 0.091 120.577 120.400 0.143 0.000 2.025 179 K HA -0.165 4.155 4.320 -0.001 0.000 0.207 179 K C 2.363 178.829 176.600 -0.224 0.000 1.049 179 K CA 1.636 57.721 56.287 -0.335 0.000 0.933 179 K CB 0.037 32.516 32.500 -0.036 0.000 0.714 179 K HN 0.348 nan 8.250 nan 0.000 0.438 180 S N 0.122 115.733 115.700 -0.149 0.000 2.351 180 S HA -0.208 4.261 4.470 -0.001 0.000 0.220 180 S C 2.032 176.463 174.600 -0.282 0.000 1.035 180 S CA 1.260 59.313 58.200 -0.246 0.000 1.031 180 S CB -1.028 61.974 63.200 -0.331 0.000 0.928 180 S HN 0.308 nan 8.310 nan 0.000 0.433 181 Y N 2.221 122.469 120.300 -0.087 0.000 2.128 181 Y HA -0.150 4.400 4.550 -0.001 0.000 0.284 181 Y C 2.853 178.593 175.900 -0.267 0.000 1.154 181 Y CA 1.461 59.460 58.100 -0.169 0.000 1.149 181 Y CB -1.389 37.161 38.460 0.150 0.000 0.976 181 Y HN 0.577 nan 8.280 nan 0.000 0.505 182 H N 0.109 119.163 119.070 -0.026 0.000 2.289 182 H HA -0.203 4.352 4.556 -0.001 0.000 0.296 182 H C 1.961 177.193 175.328 -0.160 0.000 1.091 182 H CA 2.539 58.521 56.048 -0.109 0.000 1.274 182 H CB -0.428 29.041 29.762 -0.488 0.000 1.364 182 H HN 0.390 nan 8.280 nan 0.000 0.490 183 Q N -0.124 119.310 119.800 -0.611 0.000 2.124 183 Q HA -0.134 4.205 4.340 -0.001 0.000 0.202 183 Q C 2.612 178.406 176.000 -0.343 0.000 0.977 183 Q CA 1.163 56.642 55.803 -0.540 0.000 0.850 183 Q CB -0.224 28.326 28.738 -0.313 0.000 0.901 183 Q HN 0.653 nan 8.270 nan 0.000 0.429 184 A N 1.293 123.936 122.820 -0.296 0.000 1.851 184 A HA -0.232 4.088 4.320 -0.001 0.000 0.216 184 A C 1.766 179.231 177.584 -0.197 0.000 1.195 184 A CA 1.603 53.492 52.037 -0.247 0.000 0.622 184 A CB -0.964 17.865 19.000 -0.285 0.000 0.831 184 A HN 0.377 nan 8.150 nan 0.000 0.444 185 H N -0.343 118.653 119.070 -0.123 0.000 2.457 185 H HA -0.102 4.453 4.556 -0.000 0.000 0.297 185 H C 1.637 176.878 175.328 -0.144 0.000 1.092 185 H CA 1.620 57.589 56.048 -0.132 0.000 1.309 185 H CB -0.190 29.471 29.762 -0.167 0.000 1.382 185 H HN 0.586 nan 8.280 nan 0.000 0.535 186 K N 0.293 120.626 120.400 -0.111 0.000 2.632 186 K HA 0.131 4.451 4.320 -0.001 0.000 0.196 186 K C 0.859 177.401 176.600 -0.097 0.000 1.023 186 K CA 0.463 56.663 56.287 -0.145 0.000 1.098 186 K CB 0.270 32.581 32.500 -0.315 0.000 0.862 186 K HN 0.249 nan 8.250 nan 0.000 0.504 187 A N -0.885 121.893 122.820 -0.070 0.000 2.533 187 A HA 0.007 4.327 4.320 -0.001 0.000 0.180 187 A C 1.451 179.018 177.584 -0.029 0.000 1.566 187 A CA 0.278 52.283 52.037 -0.053 0.000 1.153 187 A CB 0.226 19.185 19.000 -0.068 0.000 1.462 187 A HN 0.386 nan 8.150 nan 0.000 0.523 188 T N -4.023 110.522 114.554 -0.014 0.000 3.038 188 T HA 0.472 4.822 4.350 -0.001 0.000 0.244 188 T C 1.079 175.790 174.700 0.018 0.000 1.016 188 T CA 1.161 63.265 62.100 0.006 0.000 1.098 188 T CB 0.431 69.313 68.868 0.023 0.000 0.954 188 T HN 2.018 nan 8.240 nan 0.000 0.469 189 G N 0.087 108.905 108.800 0.030 0.000 3.017 189 G HA2 0.429 4.389 3.960 -0.001 0.000 0.680 189 G HA3 0.429 4.389 3.960 -0.001 0.000 0.680 189 G C -0.158 174.738 174.900 -0.007 0.000 1.179 189 G CA -0.474 44.630 45.100 0.006 0.000 1.142 189 G HN 0.997 nan 8.290 nan 0.000 0.489 190 G N 1.754 110.504 108.800 -0.083 0.000 2.766 190 G HA2 0.908 4.868 3.960 -0.001 0.000 0.288 190 G HA3 0.908 4.868 3.960 -0.001 0.000 0.288 190 G C -1.149 173.364 174.900 -0.645 0.000 1.408 190 G CA -0.359 44.437 45.100 -0.506 0.000 0.852 190 G HN 0.337 nan 8.290 nan 0.000 0.487 191 P HA 0.009 nan 4.420 nan 0.000 0.228 191 P C 0.868 177.941 177.300 -0.379 0.000 1.151 191 P CA 0.741 63.524 63.100 -0.529 0.000 0.770 191 P CB 0.349 31.753 31.700 -0.494 0.000 0.786 192 L N -0.730 120.234 121.223 -0.431 0.000 2.965 192 L HA 0.258 4.598 4.340 -0.001 0.000 0.254 192 L C 2.296 179.290 176.870 0.207 0.000 1.220 192 L CA -0.155 54.692 54.840 0.011 0.000 1.023 192 L CB -0.101 42.075 42.059 0.193 0.000 1.355 192 L HN -0.091 nan 8.230 nan 0.000 0.545 193 K N 1.077 121.514 120.400 0.062 0.000 2.097 193 K HA -0.101 4.218 4.320 -0.001 0.000 0.206 193 K C 0.796 177.508 176.600 0.186 0.000 1.049 193 K CA 1.318 57.665 56.287 0.099 0.000 0.933 193 K CB 0.322 32.828 32.500 0.009 0.000 0.717 193 K HN 0.350 nan 8.250 nan 0.000 0.442 194 N N 0.406 119.186 118.700 0.133 0.000 2.235 194 N HA 0.032 4.771 4.740 -0.001 0.000 0.231 194 N C -0.224 175.350 175.510 0.106 0.000 1.177 194 N CA -0.132 52.992 53.050 0.124 0.000 0.874 194 N CB 0.450 38.977 38.487 0.067 0.000 1.097 194 N HN 0.240 nan 8.380 nan 0.000 0.518 195 M N 1.347 121.026 119.600 0.132 0.000 2.255 195 M HA -0.066 4.413 4.480 -0.001 0.000 0.356 195 M C 1.042 177.364 176.300 0.038 0.000 1.338 195 M CA 0.201 55.557 55.300 0.094 0.000 0.962 195 M CB 0.891 33.592 32.600 0.167 0.000 1.877 195 M HN -0.168 nan 8.290 nan 0.000 0.463 196 V N 6.137 126.046 119.914 -0.008 0.000 2.332 196 V HA -0.286 3.834 4.120 -0.001 0.000 0.248 196 V C 1.966 177.984 176.094 -0.126 0.000 1.055 196 V CA 1.700 63.979 62.300 -0.035 0.000 1.038 196 V CB -0.972 30.828 31.823 -0.039 0.000 0.651 196 V HN 0.952 nan 8.190 nan 0.000 0.450 197 L N -0.439 120.646 121.223 -0.230 0.000 2.151 197 L HA -0.207 4.133 4.340 -0.001 0.000 0.215 197 L C 1.889 178.341 176.870 -0.697 0.000 1.084 197 L CA 2.262 56.800 54.840 -0.503 0.000 0.764 197 L CB -0.534 41.145 42.059 -0.634 0.000 0.891 197 L HN 0.327 nan 8.230 nan 0.000 0.435 198 F N -2.700 117.125 119.950 -0.207 0.000 2.720 198 F HA 0.134 4.660 4.527 -0.001 0.000 0.301 198 F C 2.143 177.866 175.800 -0.129 0.000 1.103 198 F CA 0.620 58.467 58.000 -0.255 0.000 1.291 198 F CB -0.578 37.987 39.000 -0.726 0.000 1.086 198 F HN -0.133 nan 8.300 nan 0.000 0.592 199 T N -0.578 113.994 114.554 0.030 0.000 2.852 199 T HA 0.063 4.412 4.350 -0.001 0.000 0.256 199 T C 0.985 175.709 174.700 0.040 0.000 1.038 199 T CA 0.787 62.923 62.100 0.060 0.000 1.141 199 T CB 0.050 68.956 68.868 0.062 0.000 0.869 199 T HN -0.203 nan 8.240 nan 0.000 0.439 200 R N 2.476 122.979 120.500 0.005 0.000 2.278 200 R HA 0.345 4.685 4.340 -0.001 0.000 0.322 200 R C 0.500 176.781 176.300 -0.031 0.000 1.058 200 R CA -0.281 55.825 56.100 0.010 0.000 0.991 200 R CB 1.143 31.464 30.300 0.036 0.000 1.140 200 R HN 0.177 nan 8.270 nan 0.000 0.518 201 Q N 2.357 122.151 119.800 -0.011 0.000 2.364 201 Q HA -0.108 4.231 4.340 -0.001 0.000 0.207 201 Q C 0.343 176.329 176.000 -0.023 0.000 0.970 201 Q CA 1.482 57.272 55.803 -0.023 0.000 0.888 201 Q CB 0.319 29.067 28.738 0.017 0.000 0.951 201 Q HN 0.505 nan 8.270 nan 0.000 0.469 202 R N -0.955 119.541 120.500 -0.007 0.000 2.698 202 R HA 0.335 4.675 4.340 -0.001 0.000 0.422 202 R C -0.987 175.317 176.300 0.007 0.000 1.073 202 R CA -0.443 55.657 56.100 0.001 0.000 1.054 202 R CB -0.096 30.213 30.300 0.015 0.000 1.373 202 R HN 0.008 nan 8.270 nan 0.000 0.593 203 L N 1.750 122.973 121.223 -0.001 0.000 2.305 203 L HA 0.355 4.695 4.340 -0.001 0.000 0.284 203 L C 1.016 177.888 176.870 0.003 0.000 1.013 203 L CA -0.133 54.726 54.840 0.032 0.000 0.819 203 L CB 2.081 44.188 42.059 0.079 0.000 1.227 203 L HN 0.305 nan 8.230 nan 0.000 0.417 204 S N 4.106 119.819 115.700 0.023 0.000 2.501 204 S HA 0.251 4.720 4.470 -0.001 0.000 0.220 204 S C 0.437 175.049 174.600 0.020 0.000 0.997 204 S CA 0.181 58.396 58.200 0.025 0.000 0.919 204 S CB -0.162 63.066 63.200 0.048 0.000 0.778 204 S HN 0.397 nan 8.310 nan 0.000 0.523 205 I N 2.041 122.639 120.570 0.047 0.000 2.447 205 I HA 0.440 4.609 4.170 -0.001 0.000 0.287 205 I C -0.800 175.366 176.117 0.082 0.000 1.023 205 I CA -0.553 60.764 61.300 0.028 0.000 1.083 205 I CB 2.039 40.056 38.000 0.029 0.000 1.245 205 I HN 0.235 nan 8.210 nan 0.000 0.434 206 Q N 7.441 127.241 119.800 -0.001 0.000 2.359 206 Q HA 0.596 4.936 4.340 -0.001 0.000 0.274 206 Q C -2.801 173.130 176.000 -0.115 0.000 1.074 206 Q CA -1.996 53.730 55.803 -0.129 0.000 0.810 206 Q CB 3.063 31.751 28.738 -0.082 0.000 1.342 206 Q HN 0.265 nan 8.270 nan 0.000 0.427 207 P HA 0.405 nan 4.420 nan 0.000 0.286 207 P C -1.252 175.838 177.300 -0.350 0.000 1.261 207 P CA -0.502 62.223 63.100 -0.625 0.000 0.821 207 P CB 1.126 32.338 31.700 -0.813 0.000 1.013 208 L N 1.153 122.180 121.223 -0.328 0.000 2.408 208 L HA 0.450 4.789 4.340 -0.001 0.000 0.268 208 L C 0.808 177.624 176.870 -0.091 0.000 0.986 208 L CA -0.439 54.340 54.840 -0.102 0.000 0.820 208 L CB 1.738 43.846 42.059 0.082 0.000 1.303 208 L HN 0.319 nan 8.230 nan 0.000 0.411 209 T N 0.422 114.956 114.554 -0.035 0.000 2.898 209 T HA 0.127 4.477 4.350 -0.001 0.000 0.301 209 T C 1.144 175.895 174.700 0.086 0.000 1.049 209 T CA -0.001 62.088 62.100 -0.017 0.000 1.095 209 T CB 0.657 69.515 68.868 -0.017 0.000 0.976 209 T HN 0.696 nan 8.240 nan 0.000 0.539 210 Q N 1.566 121.427 119.800 0.101 0.000 2.173 210 Q HA -0.193 4.146 4.340 -0.001 0.000 0.208 210 Q C 2.090 178.187 176.000 0.162 0.000 0.989 210 Q CA 1.738 57.641 55.803 0.166 0.000 0.872 210 Q CB -0.047 28.753 28.738 0.103 0.000 0.909 210 Q HN 0.737 nan 8.270 nan 0.000 0.420 211 E N 1.010 121.265 120.200 0.093 0.000 2.023 211 E HA -0.223 4.127 4.350 -0.001 0.000 0.196 211 E C 1.910 178.571 176.600 0.102 0.000 1.003 211 E CA 1.429 57.869 56.400 0.066 0.000 0.809 211 E CB 0.013 29.712 29.700 -0.001 0.000 0.755 211 E HN 0.440 nan 8.360 nan 0.000 0.449 212 E N -0.104 120.156 120.200 0.099 0.000 2.058 212 E HA -0.204 4.146 4.350 -0.001 0.000 0.194 212 E C 1.936 178.678 176.600 0.237 0.000 0.997 212 E CA 1.169 57.652 56.400 0.137 0.000 0.801 212 E CB -0.323 29.448 29.700 0.118 0.000 0.746 212 E HN 0.201 nan 8.360 nan 0.000 0.450 213 F N 2.090 122.087 119.950 0.078 0.000 2.126 213 F HA -0.218 4.309 4.527 -0.000 0.000 0.299 213 F C 1.529 177.375 175.800 0.078 0.000 1.096 213 F CA 1.911 59.954 58.000 0.073 0.000 1.255 213 F CB -0.070 38.762 39.000 -0.282 0.000 0.997 213 F HN -0.105 nan 8.300 nan 0.000 0.479 214 D N -0.711 119.810 120.400 0.202 0.000 2.178 214 D HA -0.186 4.453 4.640 -0.001 0.000 0.202 214 D C 1.883 178.218 176.300 0.059 0.000 0.974 214 D CA 1.250 55.308 54.000 0.097 0.000 0.841 214 D CB -0.335 40.547 40.800 0.137 0.000 0.953 214 D HN 0.349 nan 8.370 nan 0.000 0.478 215 F N 0.230 120.147 119.950 -0.055 0.000 2.293 215 F HA -0.061 4.466 4.527 -0.001 0.000 0.297 215 F C 1.910 177.629 175.800 -0.134 0.000 1.089 215 F CA 0.617 58.564 58.000 -0.089 0.000 1.377 215 F CB 0.040 39.001 39.000 -0.066 0.000 1.051 215 F HN -0.178 nan 8.300 nan 0.000 0.511 216 V N -0.223 119.674 119.914 -0.028 0.000 2.427 216 V HA -0.255 3.865 4.120 -0.001 0.000 0.248 216 V C 2.235 178.165 176.094 -0.274 0.000 1.051 216 V CA 1.247 63.415 62.300 -0.220 0.000 1.048 216 V CB -0.765 30.828 31.823 -0.383 0.000 0.666 216 V HN 0.231 nan 8.190 nan 0.000 0.456 217 L N 1.080 122.171 121.223 -0.220 0.000 2.217 217 L HA -0.068 4.272 4.340 -0.001 0.000 0.211 217 L C 2.700 179.449 176.870 -0.202 0.000 1.107 217 L CA 2.046 56.765 54.840 -0.201 0.000 0.783 217 L CB -0.770 41.131 42.059 -0.264 0.000 0.919 217 L HN 0.557 nan 8.230 nan 0.000 0.442 218 S N -1.396 114.151 115.700 -0.255 0.000 2.406 218 S HA -0.095 4.375 4.470 -0.001 0.000 0.228 218 S C 1.910 176.303 174.600 -0.344 0.000 1.020 218 S CA 0.645 58.676 58.200 -0.281 0.000 0.965 218 S CB -0.628 62.376 63.200 -0.326 0.000 0.798 218 S HN 0.405 nan 8.310 nan 0.000 0.488 219 L N 1.272 122.226 121.223 -0.448 0.000 2.465 219 L HA 0.093 4.433 4.340 -0.001 0.000 0.224 219 L C 2.797 179.530 176.870 -0.229 0.000 1.145 219 L CA 1.291 55.895 54.840 -0.394 0.000 0.834 219 L CB -0.479 41.324 42.059 -0.426 0.000 0.944 219 L HN 0.495 nan 8.230 nan 0.000 0.451 220 E N 1.181 121.262 120.200 -0.199 0.000 2.216 220 E HA -0.180 4.169 4.350 -0.001 0.000 0.192 220 E C 1.456 178.000 176.600 -0.094 0.000 0.988 220 E CA 0.757 57.081 56.400 -0.127 0.000 0.834 220 E CB 0.284 29.921 29.700 -0.105 0.000 0.772 220 E HN 0.644 nan 8.360 nan 0.000 0.479 221 E N 0.177 120.312 120.200 -0.109 0.000 2.465 221 E HA 0.113 4.463 4.350 -0.001 0.000 0.191 221 E C 0.393 176.949 176.600 -0.073 0.000 1.053 221 E CA -0.144 56.209 56.400 -0.078 0.000 0.869 221 E CB 0.266 29.920 29.700 -0.076 0.000 0.977 221 E HN 0.196 nan 8.360 nan 0.000 0.483 222 L N 1.546 122.717 121.223 -0.087 0.000 2.334 222 L HA 0.372 4.711 4.340 -0.001 0.000 0.270 222 L C 0.463 177.309 176.870 -0.040 0.000 1.018 222 L CA -0.919 53.881 54.840 -0.066 0.000 0.811 222 L CB 1.624 43.630 42.059 -0.088 0.000 1.271 222 L HN 0.041 nan 8.230 nan 0.000 0.443 223 E N 0.000 120.188 120.200 -0.020 0.000 2.725 223 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 223 E CA 0.000 56.396 56.400 -0.006 0.000 0.976 223 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 223 E HN 0.000 nan 8.360 nan 0.000 0.440