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 3e98_1_B DATA FIRST_RESID 46 DATA SEQUENCE DAVSLVERQV RLLRERNIEX RHRLSQLXDV ARENDRLFDK TRRLVLDLLD DATA SEQUENCE ATSLEDVVST VEDSLRHEFQ VPYVSLILFS DSXXXXXRSV SSAEAHQAIG DATA SEQUENCE GLLSXGKTVC GVLRPHELAF LFGESDRDEI GSAAVVSLSF QGLHGVLAIG DATA SEQUENCE SPDPQHYKSS LGTLFLGYVA EVLARVLPRF 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 46 D HA 0.000 nan 4.640 nan 0.000 0.175 46 D C 0.000 176.300 176.300 0.001 0.000 2.045 46 D CA 0.000 54.000 54.000 0.001 0.000 0.868 46 D CB 0.000 40.800 40.800 0.001 0.000 0.688 47 A N 0.661 123.481 122.820 0.001 0.000 1.930 47 A HA 0.299 4.618 4.320 -0.001 0.000 0.217 47 A C 2.507 180.091 177.584 0.000 0.000 1.175 47 A CA 2.605 54.642 52.037 0.000 0.000 0.627 47 A CB -0.476 18.524 19.000 0.000 0.000 0.815 47 A HN 0.955 nan 8.150 nan 0.000 0.443 48 V N -0.945 118.969 119.914 0.000 0.000 2.407 48 V HA -0.138 3.982 4.120 -0.001 0.000 0.245 48 V C 2.665 178.759 176.094 0.000 0.000 1.041 48 V CA 1.975 64.275 62.300 0.000 0.000 1.040 48 V CB -0.734 31.089 31.823 0.000 0.000 0.671 48 V HN 0.591 nan 8.190 nan 0.000 0.455 49 S N -0.257 115.443 115.700 0.001 0.000 2.400 49 S HA -0.153 4.317 4.470 -0.001 0.000 0.232 49 S C 1.917 176.518 174.600 0.001 0.000 1.025 49 S CA 1.585 59.785 58.200 0.001 0.000 0.993 49 S CB -0.319 62.882 63.200 0.001 0.000 0.808 49 S HN 0.494 nan 8.310 nan 0.000 0.478 50 L N 1.181 122.405 121.223 0.001 0.000 2.027 50 L HA -0.063 4.276 4.340 -0.001 0.000 0.206 50 L C 2.569 179.440 176.870 0.001 0.000 1.074 50 L CA 1.512 56.352 54.840 0.001 0.000 0.745 50 L CB -0.662 41.398 42.059 0.001 0.000 0.898 50 L HN 0.400 nan 8.230 nan 0.000 0.433 51 V N -3.376 116.538 119.914 0.001 0.000 2.667 51 V HA -0.174 3.945 4.120 -0.001 0.000 0.252 51 V C 2.017 178.111 176.094 0.000 0.000 1.065 51 V CA 1.370 63.670 62.300 0.000 0.000 1.083 51 V CB -0.612 31.211 31.823 0.000 0.000 0.692 51 V HN 0.438 nan 8.190 nan 0.000 0.468 52 E N 0.634 120.834 120.200 0.000 0.000 2.077 52 E HA -0.232 4.118 4.350 -0.001 0.000 0.193 52 E C 2.424 179.024 176.600 0.001 0.000 0.989 52 E CA 1.577 57.978 56.400 0.001 0.000 0.800 52 E CB -0.216 29.484 29.700 0.001 0.000 0.746 52 E HN 0.643 nan 8.360 nan 0.000 0.452 53 R N 0.998 121.499 120.500 0.001 0.000 2.092 53 R HA -0.173 4.166 4.340 -0.001 0.000 0.231 53 R C 2.159 178.460 176.300 0.002 0.000 1.119 53 R CA 1.395 57.496 56.100 0.002 0.000 0.970 53 R CB 0.022 30.323 30.300 0.002 0.000 0.864 53 R HN 0.181 nan 8.270 nan 0.000 0.440 54 Q N -0.314 119.487 119.800 0.001 0.000 2.135 54 Q HA -0.142 4.198 4.340 -0.001 0.000 0.204 54 Q C 2.095 178.096 176.000 0.001 0.000 0.981 54 Q CA 1.788 57.591 55.803 0.001 0.000 0.856 54 Q CB 0.114 28.852 28.738 0.001 0.000 0.902 54 Q HN 0.217 nan 8.270 nan 0.000 0.425 55 V N 0.665 120.579 119.914 0.000 0.000 2.307 55 V HA -0.256 3.863 4.120 -0.001 0.000 0.245 55 V C 2.164 178.258 176.094 0.000 0.000 1.045 55 V CA 1.735 64.034 62.300 -0.000 0.000 1.024 55 V CB -0.473 31.350 31.823 -0.001 0.000 0.651 55 V HN 0.323 nan 8.190 nan 0.000 0.449 56 R N -0.154 120.347 120.500 0.001 0.000 2.083 56 R HA -0.161 4.179 4.340 -0.001 0.000 0.237 56 R C 2.300 178.602 176.300 0.004 0.000 1.137 56 R CA 1.615 57.716 56.100 0.003 0.000 0.951 56 R CB -0.637 29.665 30.300 0.004 0.000 0.851 56 R HN 0.406 nan 8.270 nan 0.000 0.434 57 L N 0.635 121.860 121.223 0.004 0.000 2.046 57 L HA -0.192 4.148 4.340 -0.001 0.000 0.208 57 L C 2.485 179.357 176.870 0.004 0.000 1.077 57 L CA 1.140 55.982 54.840 0.004 0.000 0.747 57 L CB -0.409 41.652 42.059 0.004 0.000 0.896 57 L HN 0.183 nan 8.230 nan 0.000 0.432 58 L N -0.757 120.467 121.223 0.001 0.000 2.093 58 L HA -0.186 4.153 4.340 -0.001 0.000 0.208 58 L C 2.839 179.708 176.870 -0.003 0.000 1.085 58 L CA 1.245 56.085 54.840 -0.001 0.000 0.755 58 L CB -0.353 41.705 42.059 -0.002 0.000 0.904 58 L HN 0.161 nan 8.230 nan 0.000 0.435 59 R N -0.253 120.246 120.500 -0.002 0.000 2.066 59 R HA -0.156 4.184 4.340 -0.001 0.000 0.232 59 R C 2.192 178.491 176.300 -0.002 0.000 1.131 59 R CA 1.417 57.514 56.100 -0.005 0.000 0.955 59 R CB -0.286 30.012 30.300 -0.003 0.000 0.851 59 R HN 0.406 nan 8.270 nan 0.000 0.432 60 E N -0.092 120.111 120.200 0.005 0.000 2.070 60 E HA -0.233 4.117 4.350 -0.001 0.000 0.197 60 E C 2.335 178.943 176.600 0.014 0.000 1.004 60 E CA 1.553 57.961 56.400 0.014 0.000 0.805 60 E CB 0.014 29.723 29.700 0.016 0.000 0.744 60 E HN 0.082 nan 8.360 nan 0.000 0.451 61 R N 0.500 121.006 120.500 0.009 0.000 2.083 61 R HA -0.103 4.237 4.340 -0.001 0.000 0.237 61 R C 2.062 178.362 176.300 0.000 0.000 1.137 61 R CA 1.551 57.656 56.100 0.008 0.000 0.951 61 R CB -1.279 29.024 30.300 0.005 0.000 0.851 61 R HN 0.324 nan 8.270 nan 0.000 0.434 62 N N 0.413 119.107 118.700 -0.010 0.000 2.166 62 N HA -0.036 4.704 4.740 -0.001 0.000 0.186 62 N C 1.647 177.127 175.510 -0.049 0.000 1.019 62 N CA 1.408 54.443 53.050 -0.024 0.000 0.856 62 N CB -0.314 38.158 38.487 -0.025 0.000 0.993 62 N HN 0.191 nan 8.380 nan 0.000 0.426 63 I N 1.057 121.597 120.570 -0.050 0.000 2.202 63 I HA -0.124 4.045 4.170 -0.001 0.000 0.242 63 I C 1.440 177.496 176.117 -0.101 0.000 1.091 63 I CA 0.404 61.640 61.300 -0.107 0.000 1.368 63 I CB -1.661 36.311 38.000 -0.048 0.000 1.058 63 I HN 0.117 nan 8.210 nan 0.000 0.410 67 H N 1.357 120.427 119.070 0.000 0.000 2.357 67 H HA 0.083 4.639 4.556 -0.001 0.000 0.301 67 H C 1.798 177.127 175.328 0.002 0.000 1.082 67 H CA 1.447 57.495 56.048 0.001 0.000 1.342 67 H CB 0.208 29.971 29.762 0.001 0.000 1.389 67 H HN 0.091 nan 8.280 nan 0.000 0.511 68 R N 0.047 120.619 120.500 0.120 0.000 2.073 68 R HA -0.107 4.233 4.340 -0.001 0.000 0.234 68 R C 2.458 178.785 176.300 0.044 0.000 1.134 68 R CA 0.983 57.124 56.100 0.067 0.000 0.952 68 R CB -0.458 29.871 30.300 0.048 0.000 0.850 68 R HN 0.092 nan 8.270 nan 0.000 0.433 69 L N 0.444 121.684 121.223 0.029 0.000 2.013 69 L HA -0.234 4.105 4.340 -0.001 0.000 0.212 69 L C 2.357 179.239 176.870 0.020 0.000 1.073 69 L CA 1.863 56.712 54.840 0.015 0.000 0.753 69 L CB -0.611 41.448 42.059 0.001 0.000 0.890 69 L HN 0.073 nan 8.230 nan 0.000 0.432 70 S N -1.754 113.962 115.700 0.027 0.000 2.368 70 S HA -0.266 4.204 4.470 -0.001 0.000 0.225 70 S C 2.101 176.723 174.600 0.037 0.000 1.030 70 S CA 1.427 59.647 58.200 0.032 0.000 0.999 70 S CB -0.227 63.001 63.200 0.047 0.000 0.844 70 S HN 0.614 nan 8.310 nan 0.000 0.459 71 Q N 0.171 119.999 119.800 0.048 0.000 2.124 71 Q HA 0.101 4.441 4.340 -0.001 0.000 0.202 71 Q C 1.122 177.139 176.000 0.029 0.000 0.977 71 Q CA 0.764 56.590 55.803 0.038 0.000 0.850 71 Q CB -0.569 28.192 28.738 0.040 0.000 0.901 71 Q HN 0.682 nan 8.270 nan 0.000 0.429 75 V N 0.647 120.577 119.914 0.026 0.000 2.490 75 V HA 0.055 4.174 4.120 -0.001 0.000 0.250 75 V C 2.277 178.392 176.094 0.035 0.000 1.061 75 V CA 2.218 64.538 62.300 0.035 0.000 1.064 75 V CB -1.131 30.715 31.823 0.038 0.000 0.670 75 V HN 0.226 nan 8.190 nan 0.000 0.461 76 A N 0.647 123.482 122.820 0.025 0.000 1.858 76 A HA -0.183 4.137 4.320 -0.001 0.000 0.216 76 A C 2.467 180.063 177.584 0.021 0.000 1.190 76 A CA 2.087 54.135 52.037 0.018 0.000 0.617 76 A CB -0.691 18.314 19.000 0.008 0.000 0.827 76 A HN 0.533 nan 8.150 nan 0.000 0.443 77 R N -1.000 119.511 120.500 0.018 0.000 2.105 77 R HA -0.174 4.166 4.340 -0.001 0.000 0.239 77 R C 2.256 178.572 176.300 0.027 0.000 1.135 77 R CA 1.634 57.745 56.100 0.018 0.000 0.967 77 R CB -0.190 30.117 30.300 0.012 0.000 0.861 77 R HN 0.630 nan 8.270 nan 0.000 0.442 78 E N 0.674 120.894 120.200 0.033 0.000 2.072 78 E HA -0.129 4.220 4.350 -0.001 0.000 0.191 78 E C 1.458 178.100 176.600 0.070 0.000 0.985 78 E CA 1.312 57.738 56.400 0.043 0.000 0.801 78 E CB -0.085 29.643 29.700 0.047 0.000 0.750 78 E HN 0.187 nan 8.360 nan 0.000 0.452 79 N N 0.327 119.074 118.700 0.078 0.000 2.244 79 N HA -0.131 4.608 4.740 -0.001 0.000 0.183 79 N C 1.419 177.008 175.510 0.131 0.000 1.016 79 N CA 1.220 54.336 53.050 0.111 0.000 0.866 79 N CB -0.634 37.906 38.487 0.088 0.000 0.980 79 N HN 0.183 nan 8.380 nan 0.000 0.430 80 D N 0.158 120.610 120.400 0.087 0.000 2.117 80 D HA -0.008 4.632 4.640 -0.001 0.000 0.197 80 D C 2.192 178.577 176.300 0.142 0.000 0.987 80 D CA 0.817 54.879 54.000 0.103 0.000 0.829 80 D CB 0.208 41.037 40.800 0.047 0.000 0.961 80 D HN 0.374 nan 8.370 nan 0.000 0.460 81 R N -0.443 120.102 120.500 0.076 0.000 2.061 81 R HA 0.016 4.356 4.340 -0.001 0.000 0.230 81 R C 2.768 179.066 176.300 -0.003 0.000 1.140 81 R CA 0.903 57.012 56.100 0.015 0.000 0.940 81 R CB -0.519 29.768 30.300 -0.022 0.000 0.839 81 R HN 0.343 nan 8.270 nan 0.000 0.429 82 L N -0.085 121.177 121.223 0.064 0.000 2.043 82 L HA -0.240 4.100 4.340 -0.001 0.000 0.212 82 L C 2.408 179.389 176.870 0.186 0.000 1.075 82 L CA 1.351 56.278 54.840 0.146 0.000 0.752 82 L CB -0.507 41.692 42.059 0.234 0.000 0.891 82 L HN 0.168 nan 8.230 nan 0.000 0.432 83 F N 1.377 121.370 119.950 0.071 0.000 2.102 83 F HA -0.266 4.260 4.527 -0.001 0.000 0.298 83 F C 2.263 178.082 175.800 0.032 0.000 1.105 83 F CA 2.117 60.154 58.000 0.062 0.000 1.239 83 F CB -0.257 38.765 39.000 0.036 0.000 0.991 83 F HN 0.118 nan 8.300 nan 0.000 0.474 84 D N -0.161 120.247 120.400 0.013 0.000 2.144 84 D HA -0.171 4.469 4.640 -0.001 0.000 0.200 84 D C 2.006 178.188 176.300 -0.197 0.000 0.978 84 D CA 1.527 55.465 54.000 -0.104 0.000 0.833 84 D CB -0.099 40.715 40.800 0.023 0.000 0.961 84 D HN 0.310 nan 8.370 nan 0.000 0.470 85 K N -0.789 119.478 120.400 -0.222 0.000 2.103 85 K HA -0.031 4.289 4.320 -0.001 0.000 0.204 85 K C 2.148 178.668 176.600 -0.133 0.000 1.052 85 K CA 1.360 57.443 56.287 -0.340 0.000 0.945 85 K CB -0.066 31.919 32.500 -0.859 0.000 0.722 85 K HN 0.081 nan 8.250 nan 0.000 0.443 86 T N 0.964 115.527 114.554 0.016 0.000 2.737 86 T HA -0.163 4.186 4.350 -0.001 0.000 0.265 86 T C 1.814 176.469 174.700 -0.075 0.000 1.038 86 T CA 1.405 63.584 62.100 0.132 0.000 1.144 86 T CB -0.155 68.795 68.868 0.137 0.000 0.866 86 T HN 0.314 nan 8.240 nan 0.000 0.434 87 R N 1.171 121.490 120.500 -0.301 0.000 2.094 87 R HA -0.109 4.230 4.340 -0.001 0.000 0.239 87 R C 2.475 178.688 176.300 -0.144 0.000 1.137 87 R CA 1.634 57.550 56.100 -0.307 0.000 0.943 87 R CB -0.216 29.786 30.300 -0.497 0.000 0.850 87 R HN 0.269 nan 8.270 nan 0.000 0.433 88 R N 0.124 120.550 120.500 -0.123 0.000 2.105 88 R HA -0.145 4.194 4.340 -0.001 0.000 0.239 88 R C 2.379 178.664 176.300 -0.025 0.000 1.135 88 R CA 1.401 57.461 56.100 -0.067 0.000 0.967 88 R CB -0.472 29.785 30.300 -0.070 0.000 0.861 88 R HN 0.257 nan 8.270 nan 0.000 0.442 89 L N 0.625 121.852 121.223 0.007 0.000 2.017 89 L HA -0.142 4.198 4.340 -0.001 0.000 0.208 89 L C 2.104 178.990 176.870 0.028 0.000 1.073 89 L CA 1.597 56.471 54.840 0.056 0.000 0.745 89 L CB -0.528 41.625 42.059 0.157 0.000 0.894 89 L HN -0.107 nan 8.230 nan 0.000 0.432 90 V N -0.165 119.754 119.914 0.009 0.000 2.287 90 V HA -0.330 3.790 4.120 -0.001 0.000 0.248 90 V C 2.598 178.685 176.094 -0.013 0.000 1.053 90 V CA 2.182 64.477 62.300 -0.007 0.000 1.027 90 V CB -0.620 31.187 31.823 -0.028 0.000 0.646 90 V HN 0.446 nan 8.190 nan 0.000 0.447 91 L N -0.354 120.856 121.223 -0.022 0.000 2.056 91 L HA -0.160 4.180 4.340 -0.001 0.000 0.207 91 L C 2.395 179.263 176.870 -0.004 0.000 1.078 91 L CA 1.539 56.370 54.840 -0.016 0.000 0.749 91 L CB -0.862 41.183 42.059 -0.023 0.000 0.901 91 L HN 0.325 nan 8.230 nan 0.000 0.433 92 D N 0.330 120.729 120.400 -0.001 0.000 2.117 92 D HA -0.151 4.489 4.640 -0.001 0.000 0.197 92 D C 2.425 178.735 176.300 0.015 0.000 0.987 92 D CA 1.127 55.131 54.000 0.007 0.000 0.829 92 D CB -0.141 40.663 40.800 0.007 0.000 0.961 92 D HN 0.258 nan 8.370 nan 0.000 0.460 93 L N 0.242 121.475 121.223 0.017 0.000 2.046 93 L HA -0.118 4.221 4.340 -0.001 0.000 0.208 93 L C 2.529 179.423 176.870 0.040 0.000 1.077 93 L CA 0.646 55.502 54.840 0.026 0.000 0.747 93 L CB -0.318 41.751 42.059 0.017 0.000 0.896 93 L HN 0.058 nan 8.230 nan 0.000 0.432 94 L N -0.476 120.758 121.223 0.019 0.000 2.131 94 L HA -0.211 4.129 4.340 -0.001 0.000 0.210 94 L C 1.496 178.382 176.870 0.028 0.000 1.092 94 L CA 0.984 55.832 54.840 0.013 0.000 0.759 94 L CB -0.469 41.586 42.059 -0.006 0.000 0.903 94 L HN 0.294 nan 8.230 nan 0.000 0.435 95 D N 0.129 120.547 120.400 0.030 0.000 2.339 95 D HA 0.123 4.763 4.640 -0.001 0.000 0.217 95 D C 0.887 177.220 176.300 0.056 0.000 1.050 95 D CA 0.148 54.168 54.000 0.033 0.000 0.856 95 D CB 0.116 40.927 40.800 0.018 0.000 0.922 95 D HN 0.141 nan 8.370 nan 0.000 0.518 96 A N 0.650 123.517 122.820 0.079 0.000 2.540 96 A HA 0.242 4.562 4.320 -0.001 0.000 0.239 96 A C 1.470 179.169 177.584 0.192 0.000 1.061 96 A CA 0.418 52.512 52.037 0.095 0.000 0.758 96 A CB 0.199 19.244 19.000 0.076 0.000 0.991 96 A HN 0.213 nan 8.150 nan 0.000 0.502 97 T N -1.145 113.484 114.554 0.124 0.000 3.023 97 T HA 0.363 4.712 4.350 -0.001 0.000 0.253 97 T C 0.541 175.354 174.700 0.188 0.000 1.038 97 T CA 0.557 62.763 62.100 0.176 0.000 0.962 97 T CB -0.464 68.455 68.868 0.086 0.000 1.018 97 T HN 1.372 nan 8.240 nan 0.000 0.521 98 S N -0.137 115.505 115.700 -0.098 0.000 2.638 98 S HA 0.614 5.084 4.470 -0.001 0.000 0.274 98 S C 0.310 174.319 174.600 -0.985 0.000 1.157 98 S CA -0.906 57.056 58.200 -0.398 0.000 0.826 98 S CB 1.504 64.599 63.200 -0.176 0.000 1.139 98 S HN 0.003 nan 8.310 nan 0.000 0.474 99 L N 1.149 121.796 121.223 -0.961 0.000 2.141 99 L HA 0.176 4.515 4.340 -0.001 0.000 0.209 99 L C 2.422 179.064 176.870 -0.379 0.000 1.094 99 L CA 2.019 56.410 54.840 -0.748 0.000 0.763 99 L CB -0.733 41.094 42.059 -0.386 0.000 0.908 99 L HN 0.993 nan 8.230 nan 0.000 0.437 100 E N -0.977 119.062 120.200 -0.269 0.000 2.106 100 E HA -0.258 4.092 4.350 -0.001 0.000 0.192 100 E C 1.709 178.221 176.600 -0.147 0.000 0.984 100 E CA 1.132 57.435 56.400 -0.161 0.000 0.806 100 E CB -0.030 29.604 29.700 -0.110 0.000 0.750 100 E HN 0.529 nan 8.360 nan 0.000 0.458 101 D N -0.080 120.217 120.400 -0.173 0.000 2.117 101 D HA -0.138 4.502 4.640 -0.001 0.000 0.197 101 D C 1.984 178.212 176.300 -0.120 0.000 0.987 101 D CA 0.953 54.879 54.000 -0.122 0.000 0.829 101 D CB -0.062 40.671 40.800 -0.112 0.000 0.961 101 D HN 0.071 nan 8.370 nan 0.000 0.460 102 V N 0.054 119.852 119.914 -0.194 0.000 2.255 102 V HA -0.231 3.888 4.120 -0.001 0.000 0.247 102 V C 2.778 178.815 176.094 -0.095 0.000 1.051 102 V CA 1.419 63.637 62.300 -0.137 0.000 1.018 102 V CB -0.478 31.233 31.823 -0.188 0.000 0.641 102 V HN 0.107 nan 8.190 nan 0.000 0.445 103 V N -0.221 119.625 119.914 -0.114 0.000 2.287 103 V HA -0.266 3.854 4.120 -0.001 0.000 0.248 103 V C 2.583 178.647 176.094 -0.050 0.000 1.053 103 V CA 2.436 64.688 62.300 -0.079 0.000 1.027 103 V CB -0.748 31.024 31.823 -0.085 0.000 0.646 103 V HN 0.560 nan 8.190 nan 0.000 0.447 104 S N -0.372 115.300 115.700 -0.048 0.000 2.370 104 S HA -0.231 4.239 4.470 -0.001 0.000 0.226 104 S C 2.067 176.667 174.600 0.000 0.000 1.033 104 S CA 2.051 60.239 58.200 -0.019 0.000 1.011 104 S CB -0.481 62.705 63.200 -0.023 0.000 0.852 104 S HN 0.708 nan 8.310 nan 0.000 0.457 105 T N 2.075 116.624 114.554 -0.008 0.000 2.674 105 T HA -0.077 4.273 4.350 -0.001 0.000 0.265 105 T C 1.960 176.677 174.700 0.030 0.000 1.039 105 T CA 1.417 63.524 62.100 0.012 0.000 1.150 105 T CB -0.498 68.372 68.868 0.003 0.000 0.864 105 T HN 0.197 nan 8.240 nan 0.000 0.427 106 V N 1.442 121.364 119.914 0.013 0.000 2.295 106 V HA -0.176 3.944 4.120 -0.001 0.000 0.246 106 V C 2.501 178.613 176.094 0.029 0.000 1.049 106 V CA 1.735 64.049 62.300 0.022 0.000 1.024 106 V CB -0.604 31.214 31.823 -0.009 0.000 0.648 106 V HN 0.536 nan 8.190 nan 0.000 0.447 107 E N -0.165 120.040 120.200 0.009 0.000 2.072 107 E HA -0.263 4.086 4.350 -0.001 0.000 0.191 107 E C 2.009 178.607 176.600 -0.002 0.000 0.985 107 E CA 1.498 57.898 56.400 -0.001 0.000 0.801 107 E CB -0.205 29.491 29.700 -0.006 0.000 0.750 107 E HN 0.653 nan 8.360 nan 0.000 0.452 108 D N 0.106 120.537 120.400 0.051 0.000 2.117 108 D HA -0.159 4.481 4.640 -0.001 0.000 0.197 108 D C 2.040 178.409 176.300 0.115 0.000 0.987 108 D CA 1.446 55.529 54.000 0.139 0.000 0.829 108 D CB -0.113 40.778 40.800 0.152 0.000 0.961 108 D HN -0.023 nan 8.370 nan 0.000 0.460 109 S N -1.296 114.469 115.700 0.107 0.000 2.345 109 S HA -0.103 4.366 4.470 -0.001 0.000 0.220 109 S C 1.914 176.665 174.600 0.251 0.000 1.031 109 S CA 0.787 59.080 58.200 0.155 0.000 0.996 109 S CB -0.443 62.880 63.200 0.205 0.000 0.882 109 S HN 0.212 nan 8.310 nan 0.000 0.445 110 L N 1.858 123.219 121.223 0.229 0.000 2.012 110 L HA 0.019 4.358 4.340 -0.001 0.000 0.210 110 L C 2.678 179.613 176.870 0.110 0.000 1.073 110 L CA 1.758 56.736 54.840 0.230 0.000 0.748 110 L CB -0.919 41.203 42.059 0.104 0.000 0.891 110 L HN 0.295 nan 8.230 nan 0.000 0.431 111 R N -1.678 118.768 120.500 -0.091 0.000 2.073 111 R HA -0.086 4.254 4.340 -0.001 0.000 0.229 111 R C 1.838 177.935 176.300 -0.338 0.000 1.120 111 R CA 1.538 57.448 56.100 -0.317 0.000 0.967 111 R CB -0.286 29.609 30.300 -0.674 0.000 0.862 111 R HN 0.534 nan 8.270 nan 0.000 0.436 112 H N -1.105 117.992 119.070 0.045 0.000 2.885 112 H HA 0.189 4.745 4.556 -0.001 0.000 0.260 112 H C 1.383 176.688 175.328 -0.038 0.000 0.985 112 H CA -0.156 55.893 56.048 0.002 0.000 1.210 112 H CB 0.762 30.519 29.762 -0.008 0.000 1.466 112 H HN 0.027 nan 8.280 nan 0.000 0.493 113 E N 0.306 120.512 120.200 0.011 0.000 2.132 113 E HA 0.046 4.396 4.350 -0.001 0.000 0.193 113 E C 0.885 177.314 176.600 -0.285 0.000 0.951 113 E CA 0.556 56.844 56.400 -0.187 0.000 0.843 113 E CB 0.029 29.522 29.700 -0.344 0.000 0.807 113 E HN 0.369 nan 8.360 nan 0.000 0.467 114 F N 1.654 121.561 119.950 -0.072 0.000 2.789 114 F HA 0.098 4.624 4.527 -0.001 0.000 0.300 114 F C 0.401 176.163 175.800 -0.062 0.000 1.132 114 F CA 0.231 58.147 58.000 -0.139 0.000 1.404 114 F CB 0.158 39.005 39.000 -0.254 0.000 1.114 114 F HN -0.179 nan 8.300 nan 0.000 0.584 115 Q N 0.170 120.036 119.800 0.110 0.000 2.452 115 Q HA -0.167 4.173 4.340 -0.001 0.000 0.318 115 Q C -0.631 175.447 176.000 0.131 0.000 1.386 115 Q CA 0.289 56.142 55.803 0.083 0.000 0.872 115 Q CB -2.261 26.516 28.738 0.065 0.000 1.151 115 Q HN 0.164 nan 8.270 nan 0.000 0.417 116 V N 1.066 121.063 119.914 0.138 0.000 2.432 116 V HA 0.082 4.201 4.120 -0.001 0.000 0.271 116 V C -1.021 175.106 176.094 0.055 0.000 1.046 116 V CA -1.009 61.403 62.300 0.187 0.000 0.945 116 V CB 1.249 33.198 31.823 0.209 0.000 0.992 116 V HN 0.135 nan 8.190 nan 0.000 0.471 117 P HA -0.076 nan 4.420 nan 0.000 0.215 117 P C -0.455 176.528 177.300 -0.528 0.000 1.157 117 P CA 1.354 64.287 63.100 -0.279 0.000 0.868 117 P CB 0.097 31.649 31.700 -0.247 0.000 0.788 118 Y N -1.790 118.538 120.300 0.047 0.000 2.338 118 Y HA 0.490 5.039 4.550 -0.001 0.000 0.333 118 Y C -0.308 175.720 175.900 0.213 0.000 0.968 118 Y CA -1.118 57.024 58.100 0.069 0.000 1.123 118 Y CB 1.749 40.117 38.460 -0.153 0.000 1.165 118 Y HN -0.412 nan 8.280 nan 0.000 0.452 119 V N 2.459 122.570 119.914 0.329 0.000 2.588 119 V HA 0.601 4.721 4.120 -0.001 0.000 0.304 119 V C -0.735 175.449 176.094 0.150 0.000 1.042 119 V CA -0.652 61.777 62.300 0.214 0.000 0.877 119 V CB 2.049 33.916 31.823 0.072 0.000 0.996 119 V HN 0.731 nan 8.190 nan 0.000 0.425 120 S N 4.912 120.615 115.700 0.005 0.000 2.647 120 S HA 0.724 5.194 4.470 -0.001 0.000 0.300 120 S C -1.456 173.042 174.600 -0.171 0.000 1.129 120 S CA -0.451 57.645 58.200 -0.173 0.000 1.029 120 S CB 1.185 64.086 63.200 -0.498 0.000 1.007 120 S HN 0.642 nan 8.310 nan 0.000 0.484 121 L N 6.978 128.118 121.223 -0.138 0.000 2.342 121 L HA 0.698 5.038 4.340 -0.001 0.000 0.276 121 L C -1.495 175.287 176.870 -0.146 0.000 0.997 121 L CA -0.318 54.441 54.840 -0.135 0.000 0.838 121 L CB 0.957 42.957 42.059 -0.098 0.000 1.224 121 L HN 0.701 nan 8.230 nan 0.000 0.416 122 I N 6.123 126.590 120.570 -0.172 0.000 2.418 122 I HA 0.371 4.541 4.170 -0.001 0.000 0.287 122 I C -0.606 175.374 176.117 -0.227 0.000 1.008 122 I CA -0.580 60.632 61.300 -0.148 0.000 1.104 122 I CB 1.674 39.612 38.000 -0.103 0.000 1.264 122 I HN 0.458 nan 8.210 nan 0.000 0.438 123 L N 5.307 126.443 121.223 -0.144 0.000 2.360 123 L HA 0.510 4.850 4.340 -0.001 0.000 0.271 123 L C -0.860 176.021 176.870 0.018 0.000 1.057 123 L CA -0.685 54.053 54.840 -0.170 0.000 0.803 123 L CB 1.035 43.058 42.059 -0.061 0.000 1.207 123 L HN 0.328 nan 8.230 nan 0.000 0.445 124 F N 0.850 120.826 119.950 0.043 0.000 2.420 124 F HA 0.569 5.096 4.527 -0.001 0.000 0.342 124 F C 0.399 176.228 175.800 0.047 0.000 1.113 124 F CA -0.897 57.124 58.000 0.035 0.000 1.059 124 F CB 1.588 40.599 39.000 0.019 0.000 1.128 124 F HN 0.271 nan 8.300 nan 0.000 0.475 125 S N 1.725 117.567 115.700 0.236 0.000 2.543 125 S HA 0.304 4.773 4.470 -0.001 0.000 0.273 125 S C -0.205 174.453 174.600 0.097 0.000 1.152 125 S CA -0.725 57.560 58.200 0.143 0.000 0.910 125 S CB 1.030 64.296 63.200 0.110 0.000 1.105 125 S HN 0.560 nan 8.310 nan 0.000 0.465 126 D N 2.773 123.219 120.400 0.076 0.000 2.347 126 D HA 0.168 4.808 4.640 -0.001 0.000 0.213 126 D C 1.556 177.882 176.300 0.044 0.000 0.985 126 D CA 0.765 54.796 54.000 0.051 0.000 0.879 126 D CB -0.226 40.600 40.800 0.043 0.000 0.919 126 D HN 0.759 nan 8.370 nan 0.000 0.526 134 S N 0.361 116.057 115.700 -0.008 0.000 2.533 134 S HA 0.718 5.187 4.470 -0.001 0.000 0.271 134 S C -0.469 174.179 174.600 0.079 0.000 1.143 134 S CA -0.182 58.045 58.200 0.045 0.000 0.891 134 S CB 2.030 65.258 63.200 0.046 0.000 1.105 134 S HN 1.259 nan 8.310 nan 0.000 0.468 135 V N -0.222 119.791 119.914 0.166 0.000 3.126 135 V HA 0.910 5.029 4.120 -0.001 0.000 0.314 135 V C 0.275 176.449 176.094 0.134 0.000 1.138 135 V CA -0.527 61.862 62.300 0.148 0.000 1.034 135 V CB 1.271 33.214 31.823 0.200 0.000 1.075 135 V HN 1.294 nan 8.190 nan 0.000 0.442 136 S N 0.912 116.642 115.700 0.050 0.000 2.564 136 S HA 0.159 4.628 4.470 -0.001 0.000 0.278 136 S C 1.505 175.998 174.600 -0.179 0.000 1.333 136 S CA 0.595 58.789 58.200 -0.011 0.000 1.048 136 S CB 0.890 64.084 63.200 -0.011 0.000 0.900 136 S HN 1.346 nan 8.310 nan 0.000 0.505 137 S N 3.735 119.290 115.700 -0.241 0.000 2.374 137 S HA -0.157 4.313 4.470 -0.001 0.000 0.227 137 S C 2.081 176.456 174.600 -0.376 0.000 1.037 137 S CA 1.728 59.593 58.200 -0.558 0.000 1.024 137 S CB -0.891 62.187 63.200 -0.204 0.000 0.861 137 S HN 0.961 nan 8.310 nan 0.000 0.456 138 A N 0.743 123.496 122.820 -0.113 0.000 1.930 138 A HA -0.077 4.242 4.320 -0.001 0.000 0.217 138 A C 1.956 179.493 177.584 -0.078 0.000 1.175 138 A CA 1.566 53.592 52.037 -0.018 0.000 0.627 138 A CB -0.582 18.411 19.000 -0.013 0.000 0.815 138 A HN 0.700 nan 8.150 nan 0.000 0.443 139 E N -0.205 119.929 120.200 -0.109 0.000 2.106 139 E HA -0.075 4.275 4.350 -0.001 0.000 0.192 139 E C 2.321 178.814 176.600 -0.179 0.000 0.984 139 E CA 0.820 57.172 56.400 -0.081 0.000 0.806 139 E CB -0.270 29.431 29.700 0.002 0.000 0.750 139 E HN 0.624 nan 8.360 nan 0.000 0.458 140 A N 1.053 123.668 122.820 -0.341 0.000 1.877 140 A HA -0.223 4.096 4.320 -0.001 0.000 0.216 140 A C 1.704 178.934 177.584 -0.589 0.000 1.186 140 A CA 1.763 53.473 52.037 -0.546 0.000 0.620 140 A CB -0.877 17.544 19.000 -0.965 0.000 0.822 140 A HN 0.283 nan 8.150 nan 0.000 0.443 141 H N -0.870 117.999 119.070 -0.335 0.000 2.423 141 H HA -0.076 4.480 4.556 -0.001 0.000 0.297 141 H C 2.310 177.516 175.328 -0.203 0.000 1.075 141 H CA 1.577 57.484 56.048 -0.235 0.000 1.342 141 H CB -0.054 29.599 29.762 -0.182 0.000 1.395 141 H HN 0.602 nan 8.280 nan 0.000 0.530 142 Q N 0.110 119.856 119.800 -0.090 0.000 2.084 142 Q HA -0.124 4.216 4.340 -0.001 0.000 0.202 142 Q C 2.520 178.435 176.000 -0.142 0.000 0.978 142 Q CA 1.310 57.058 55.803 -0.092 0.000 0.844 142 Q CB 0.003 28.698 28.738 -0.071 0.000 0.898 142 Q HN 0.536 nan 8.270 nan 0.000 0.426 143 A N 0.884 123.533 122.820 -0.284 0.000 1.855 143 A HA -0.042 4.278 4.320 -0.001 0.000 0.213 143 A C 1.753 179.162 177.584 -0.292 0.000 1.195 143 A CA 1.318 53.136 52.037 -0.365 0.000 0.610 143 A CB -0.191 18.295 19.000 -0.856 0.000 0.837 143 A HN 0.501 nan 8.150 nan 0.000 0.444 144 I N -3.524 116.790 120.570 -0.427 0.000 3.817 144 I HA 0.450 4.620 4.170 -0.001 0.000 0.325 144 I C 0.673 176.722 176.117 -0.112 0.000 1.550 144 I CA -0.463 60.695 61.300 -0.236 0.000 1.100 144 I CB 0.130 37.938 38.000 -0.321 0.000 1.216 144 I HN 0.085 nan 8.210 nan 0.000 0.481 145 G N 0.991 109.748 108.800 -0.072 0.000 2.340 145 G HA2 0.388 4.348 3.960 -0.001 0.000 0.245 145 G HA3 0.388 4.348 3.960 -0.001 0.000 0.245 145 G C 0.946 175.861 174.900 0.026 0.000 1.294 145 G CA 0.638 45.751 45.100 0.022 0.000 0.896 145 G HN 0.942 nan 8.290 nan 0.000 0.522 146 G N 0.917 109.738 108.800 0.034 0.000 2.184 146 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.206 146 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.206 146 G C 0.859 175.772 174.900 0.022 0.000 0.995 146 G CA 0.590 45.706 45.100 0.026 0.000 0.651 146 G HN 0.936 nan 8.290 nan 0.000 0.511 147 L N 0.748 121.981 121.223 0.017 0.000 2.262 147 L HA 0.761 5.100 4.340 -0.001 0.000 0.197 147 L C 2.060 178.940 176.870 0.018 0.000 1.073 147 L CA 1.830 56.674 54.840 0.007 0.000 0.800 147 L CB -0.564 41.488 42.059 -0.012 0.000 0.987 147 L HN 0.839 nan 8.230 nan 0.000 0.470 148 L N 0.375 121.621 121.223 0.038 0.000 2.433 148 L HA 0.695 5.035 4.340 -0.001 0.000 0.275 148 L C 0.462 177.360 176.870 0.046 0.000 1.128 148 L CA 0.751 55.623 54.840 0.053 0.000 0.875 148 L CB -1.464 40.653 42.059 0.098 0.000 1.171 148 L HN 0.680 nan 8.230 nan 0.000 0.463 152 K N 1.214 121.613 120.400 -0.001 0.000 2.295 152 K HA 0.642 4.962 4.320 -0.001 0.000 0.270 152 K C 0.162 176.743 176.600 -0.032 0.000 1.011 152 K CA 0.411 56.690 56.287 -0.014 0.000 0.953 152 K CB -0.120 32.375 32.500 -0.008 0.000 0.956 152 K HN 0.252 nan 8.250 nan 0.000 0.477 153 T N 2.129 116.650 114.554 -0.055 0.000 2.761 153 T HA 0.366 4.716 4.350 -0.001 0.000 0.296 153 T C -0.097 174.565 174.700 -0.064 0.000 0.934 153 T CA -0.381 61.669 62.100 -0.084 0.000 1.091 153 T CB 0.597 69.383 68.868 -0.136 0.000 0.896 153 T HN 0.390 nan 8.240 nan 0.000 0.515 154 V N 4.476 124.357 119.914 -0.056 0.000 2.481 154 V HA 0.557 4.677 4.120 -0.001 0.000 0.286 154 V C 0.604 176.673 176.094 -0.042 0.000 1.042 154 V CA -0.672 61.606 62.300 -0.037 0.000 0.928 154 V CB 0.675 32.484 31.823 -0.022 0.000 0.986 154 V HN 1.213 nan 8.190 nan 0.000 0.462 155 C N 2.278 121.564 119.300 -0.025 0.000 3.318 155 C HA 1.068 5.528 4.460 -0.001 0.000 0.329 155 C C 0.614 175.613 174.990 0.014 0.000 1.449 155 C CA -0.109 58.903 59.018 -0.011 0.000 1.397 155 C CB 0.973 28.702 27.740 -0.018 0.000 1.810 155 C HN 1.798 nan 8.230 nan 0.000 0.449 156 G N 0.017 108.839 108.800 0.037 0.000 2.481 156 G HA2 0.021 3.980 3.960 -0.001 0.000 0.230 156 G HA3 0.021 3.980 3.960 -0.001 0.000 0.230 156 G C -0.732 174.184 174.900 0.027 0.000 1.210 156 G CA -0.134 44.988 45.100 0.037 0.000 0.936 156 G HN 1.947 nan 8.290 nan 0.000 0.583 157 V N 2.541 122.465 119.914 0.017 0.000 2.387 157 V HA 0.419 4.538 4.120 -0.001 0.000 0.260 157 V C 1.282 177.379 176.094 0.005 0.000 1.054 157 V CA 0.002 62.307 62.300 0.008 0.000 0.967 157 V CB 0.138 31.965 31.823 0.006 0.000 1.036 157 V HN 0.594 nan 8.190 nan 0.000 0.481 158 L N 4.901 126.126 121.223 0.004 0.000 2.479 158 L HA 0.504 4.843 4.340 -0.001 0.000 0.249 158 L C 0.855 177.708 176.870 -0.030 0.000 1.178 158 L CA -0.784 54.050 54.840 -0.010 0.000 0.811 158 L CB 0.531 42.594 42.059 0.006 0.000 1.187 158 L HN 0.513 nan 8.230 nan 0.000 0.480 159 R N 0.952 121.403 120.500 -0.081 0.000 2.582 159 R HA 0.139 4.479 4.340 -0.001 0.000 0.271 159 R C -1.459 174.777 176.300 -0.107 0.000 1.078 159 R CA -1.377 54.672 56.100 -0.086 0.000 1.127 159 R CB 0.348 30.578 30.300 -0.117 0.000 1.038 159 R HN 0.402 nan 8.270 nan 0.000 0.500 160 P HA -0.261 nan 4.420 nan 0.000 0.215 160 P C 0.859 178.182 177.300 0.040 0.000 1.157 160 P CA 1.724 64.847 63.100 0.039 0.000 0.874 160 P CB -0.209 31.543 31.700 0.087 0.000 0.790 161 H N -0.085 119.009 119.070 0.041 0.000 2.491 161 H HA 0.052 4.608 4.556 -0.001 0.000 0.290 161 H C 1.372 176.745 175.328 0.075 0.000 1.050 161 H CA 0.979 57.056 56.048 0.049 0.000 1.309 161 H CB -0.717 29.058 29.762 0.022 0.000 1.392 161 H HN 0.241 nan 8.280 nan 0.000 0.554 162 E N 0.738 120.674 120.200 -0.440 0.000 2.122 162 E HA 0.057 4.406 4.350 -0.001 0.000 0.190 162 E C 2.480 179.093 176.600 0.021 0.000 0.977 162 E CA 0.331 56.604 56.400 -0.211 0.000 0.820 162 E CB 0.243 29.772 29.700 -0.286 0.000 0.770 162 E HN 0.339 nan 8.360 nan 0.000 0.462 163 L N 0.823 122.073 121.223 0.045 0.000 2.093 163 L HA -0.140 4.200 4.340 -0.001 0.000 0.208 163 L C 2.558 179.537 176.870 0.183 0.000 1.085 163 L CA 0.867 55.821 54.840 0.190 0.000 0.755 163 L CB -0.411 41.715 42.059 0.112 0.000 0.904 163 L HN 0.147 nan 8.230 nan 0.000 0.435 164 A N -0.031 122.863 122.820 0.123 0.000 1.877 164 A HA -0.277 4.042 4.320 -0.001 0.000 0.216 164 A C 2.174 179.837 177.584 0.133 0.000 1.186 164 A CA 1.722 53.833 52.037 0.123 0.000 0.620 164 A CB -0.808 18.268 19.000 0.126 0.000 0.822 164 A HN 0.416 nan 8.150 nan 0.000 0.443 165 F N 0.262 120.209 119.950 -0.004 0.000 2.163 165 F HA -0.017 4.509 4.527 -0.001 0.000 0.297 165 F C 1.850 177.591 175.800 -0.097 0.000 1.094 165 F CA 1.449 59.431 58.000 -0.030 0.000 1.290 165 F CB -0.133 38.852 39.000 -0.023 0.000 1.017 165 F HN 0.127 nan 8.300 nan 0.000 0.483 166 L N -1.220 119.953 121.223 -0.084 0.000 2.023 166 L HA -0.126 4.213 4.340 -0.001 0.000 0.205 166 L C 1.731 178.223 176.870 -0.632 0.000 1.073 166 L CA 1.253 55.812 54.840 -0.469 0.000 0.745 166 L CB -0.656 41.012 42.059 -0.651 0.000 0.900 166 L HN 0.051 nan 8.230 nan 0.000 0.435 167 F N -0.387 119.533 119.950 -0.050 0.000 2.695 167 F HA 0.421 4.947 4.527 -0.001 0.000 0.303 167 F C 1.208 176.983 175.800 -0.042 0.000 1.091 167 F CA 0.102 58.075 58.000 -0.045 0.000 1.300 167 F CB -0.090 38.865 39.000 -0.074 0.000 1.071 167 F HN 0.096 nan 8.300 nan 0.000 0.578 168 G N 0.822 109.663 108.800 0.067 0.000 2.733 168 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.686 168 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.686 168 G C 0.294 175.231 174.900 0.063 0.000 1.373 168 G CA -0.192 44.936 45.100 0.046 0.000 0.838 168 G HN 0.124 nan 8.290 nan 0.000 0.588 169 E N 0.348 120.576 120.200 0.047 0.000 2.058 169 E HA -0.073 4.277 4.350 -0.001 0.000 0.194 169 E C 2.812 179.431 176.600 0.032 0.000 0.997 169 E CA 2.401 58.826 56.400 0.043 0.000 0.801 169 E CB -0.356 29.367 29.700 0.038 0.000 0.746 169 E HN 0.566 nan 8.360 nan 0.000 0.450 170 S N 0.817 116.537 115.700 0.034 0.000 2.354 170 S HA -0.170 4.299 4.470 -0.001 0.000 0.219 170 S C 1.563 176.170 174.600 0.012 0.000 1.035 170 S CA 1.508 59.727 58.200 0.031 0.000 1.037 170 S CB -0.577 62.651 63.200 0.046 0.000 0.956 170 S HN 0.332 nan 8.310 nan 0.000 0.428 171 D N 0.769 121.177 120.400 0.013 0.000 2.178 171 D HA -0.073 4.566 4.640 -0.001 0.000 0.201 171 D C 1.919 178.081 176.300 -0.230 0.000 0.980 171 D CA 0.453 54.395 54.000 -0.097 0.000 0.842 171 D CB -0.387 40.374 40.800 -0.066 0.000 0.948 171 D HN 0.243 nan 8.370 nan 0.000 0.472 172 R N 0.992 121.430 120.500 -0.103 0.000 2.189 172 R HA -0.218 4.122 4.340 -0.001 0.000 0.252 172 R C 1.059 177.279 176.300 -0.133 0.000 1.134 172 R CA 2.036 58.080 56.100 -0.092 0.000 0.954 172 R CB -0.229 30.067 30.300 -0.006 0.000 0.890 172 R HN 0.223 nan 8.270 nan 0.000 0.443 173 D N -0.187 120.158 120.400 -0.092 0.000 2.219 173 D HA -0.116 4.524 4.640 -0.001 0.000 0.205 173 D C 1.228 177.475 176.300 -0.088 0.000 0.970 173 D CA 1.062 55.021 54.000 -0.068 0.000 0.851 173 D CB -0.060 40.722 40.800 -0.031 0.000 0.943 173 D HN 0.419 nan 8.370 nan 0.000 0.488 174 E N 0.059 120.177 120.200 -0.136 0.000 2.489 174 E HA 0.170 4.520 4.350 -0.001 0.000 0.193 174 E C 0.259 176.738 176.600 -0.202 0.000 1.057 174 E CA -0.012 56.322 56.400 -0.110 0.000 0.866 174 E CB 0.408 30.103 29.700 -0.009 0.000 0.916 174 E HN 0.281 nan 8.360 nan 0.000 0.500 175 I N 0.314 120.694 120.570 -0.317 0.000 2.315 175 I HA 0.218 4.387 4.170 -0.001 0.000 0.291 175 I C 1.271 177.291 176.117 -0.161 0.000 1.006 175 I CA -0.359 60.736 61.300 -0.340 0.000 1.265 175 I CB 1.769 39.432 38.000 -0.561 0.000 1.387 175 I HN 0.083 nan 8.210 nan 0.000 0.475 176 G N 4.114 112.861 108.800 -0.088 0.000 2.559 176 G HA2 0.066 4.026 3.960 -0.001 0.000 0.209 176 G HA3 0.066 4.026 3.960 -0.001 0.000 0.209 176 G C 0.349 175.236 174.900 -0.021 0.000 1.151 176 G CA 0.261 45.336 45.100 -0.041 0.000 0.824 176 G HN 0.586 nan 8.290 nan 0.000 0.543 177 S N -1.252 114.447 115.700 -0.003 0.000 2.632 177 S HA 0.854 5.324 4.470 -0.001 0.000 0.289 177 S C -0.770 173.884 174.600 0.089 0.000 1.115 177 S CA -0.161 58.068 58.200 0.047 0.000 0.889 177 S CB 2.515 65.760 63.200 0.075 0.000 1.116 177 S HN 1.239 nan 8.310 nan 0.000 0.486 178 A N 0.087 122.971 122.820 0.106 0.000 2.594 178 A HA 0.871 5.191 4.320 -0.001 0.000 0.296 178 A C -1.030 176.564 177.584 0.016 0.000 1.061 178 A CA -0.417 51.664 52.037 0.074 0.000 0.689 178 A CB 0.905 19.944 19.000 0.064 0.000 1.280 178 A HN 1.975 nan 8.150 nan 0.000 0.406 179 A N 0.571 123.323 122.820 -0.112 0.000 2.356 179 A HA 0.817 5.137 4.320 -0.001 0.000 0.310 179 A C -0.910 176.588 177.584 -0.143 0.000 1.075 179 A CA -0.443 51.495 52.037 -0.166 0.000 0.746 179 A CB 1.413 20.219 19.000 -0.324 0.000 1.221 179 A HN 2.238 nan 8.150 nan 0.000 0.443 180 V N 2.900 122.753 119.914 -0.102 0.000 2.823 180 V HA 0.862 4.982 4.120 -0.001 0.000 0.312 180 V C -1.262 174.773 176.094 -0.098 0.000 1.072 180 V CA -0.467 61.780 62.300 -0.089 0.000 0.937 180 V CB 1.863 33.662 31.823 -0.041 0.000 1.013 180 V HN 1.301 nan 8.190 nan 0.000 0.430 181 V N 4.595 124.449 119.914 -0.101 0.000 2.971 181 V HA 0.634 4.753 4.120 -0.001 0.000 0.309 181 V C -0.178 175.880 176.094 -0.060 0.000 1.130 181 V CA -0.150 62.099 62.300 -0.084 0.000 0.964 181 V CB 2.701 34.454 31.823 -0.116 0.000 1.029 181 V HN 1.085 nan 8.190 nan 0.000 0.427 182 S N 4.717 120.400 115.700 -0.027 0.000 2.545 182 S HA 0.561 5.030 4.470 -0.001 0.000 0.275 182 S C -0.381 174.212 174.600 -0.013 0.000 1.299 182 S CA -0.433 57.762 58.200 -0.008 0.000 1.048 182 S CB 0.304 63.524 63.200 0.033 0.000 0.938 182 S HN 0.574 nan 8.310 nan 0.000 0.496 183 L N 5.094 126.296 121.223 -0.034 0.000 2.315 183 L HA 0.352 4.692 4.340 -0.001 0.000 0.278 183 L C -0.003 176.925 176.870 0.097 0.000 1.088 183 L CA -0.381 54.473 54.840 0.023 0.000 0.899 183 L CB 0.315 42.365 42.059 -0.016 0.000 1.277 183 L HN 0.651 nan 8.230 nan 0.000 0.431 184 S N 2.518 118.292 115.700 0.123 0.000 2.571 184 S HA 0.741 5.210 4.470 -0.001 0.000 0.284 184 S C -0.998 173.751 174.600 0.248 0.000 1.128 184 S CA -0.669 57.587 58.200 0.093 0.000 0.970 184 S CB 2.045 65.254 63.200 0.015 0.000 1.039 184 S HN 0.349 nan 8.310 nan 0.000 0.485 185 F N 2.867 122.882 119.950 0.108 0.000 2.839 185 F HA 0.367 4.894 4.527 -0.001 0.000 0.344 185 F C -0.295 175.604 175.800 0.165 0.000 1.242 185 F CA -0.241 57.844 58.000 0.141 0.000 1.091 185 F CB 1.339 40.437 39.000 0.164 0.000 1.374 185 F HN 0.873 nan 8.300 nan 0.000 0.553 186 Q N 3.757 123.329 119.800 -0.379 0.000 2.439 186 Q HA -0.083 4.256 4.340 -0.001 0.000 0.325 186 Q C 0.209 176.163 176.000 -0.076 0.000 1.372 186 Q CA 1.293 56.941 55.803 -0.258 0.000 0.909 186 Q CB -1.525 27.012 28.738 -0.335 0.000 1.167 186 Q HN 1.475 nan 8.270 nan 0.000 0.418 187 G N -0.723 107.993 108.800 -0.141 0.000 2.465 187 G HA2 0.128 4.087 3.960 -0.001 0.000 0.681 187 G HA3 0.128 4.087 3.960 -0.001 0.000 0.681 187 G C -1.615 172.995 174.900 -0.483 0.000 1.340 187 G CA -0.755 44.205 45.100 -0.234 0.000 0.884 187 G HN 0.245 nan 8.290 nan 0.000 0.650 188 L N 1.953 122.996 121.223 -0.299 0.000 2.261 188 L HA 0.648 4.988 4.340 -0.001 0.000 0.289 188 L C 1.097 177.855 176.870 -0.187 0.000 1.059 188 L CA -0.527 54.211 54.840 -0.170 0.000 0.816 188 L CB 0.351 42.472 42.059 0.103 0.000 1.191 188 L HN 0.697 nan 8.230 nan 0.000 0.431 189 H N 3.992 123.086 119.070 0.041 0.000 2.622 189 H HA 0.530 5.086 4.556 -0.001 0.000 0.269 189 H C 0.830 175.955 175.328 -0.338 0.000 0.977 189 H CA 0.491 56.516 56.048 -0.038 0.000 1.179 189 H CB 0.859 30.614 29.762 -0.010 0.000 1.458 189 H HN 0.729 nan 8.280 nan 0.000 0.531 190 G N 0.147 108.558 108.800 -0.648 0.000 2.339 190 G HA2 0.172 4.131 3.960 -0.001 0.000 0.275 190 G HA3 0.172 4.131 3.960 -0.001 0.000 0.275 190 G C -1.860 172.560 174.900 -0.800 0.000 1.323 190 G CA -0.118 44.116 45.100 -1.443 0.000 0.927 190 G HN 0.189 nan 8.290 nan 0.000 0.486 191 V N -0.392 119.189 119.914 -0.554 0.000 2.888 191 V HA 0.844 4.964 4.120 -0.001 0.000 0.309 191 V C -1.571 174.413 176.094 -0.183 0.000 1.114 191 V CA -0.755 61.411 62.300 -0.223 0.000 0.940 191 V CB 1.717 33.519 31.823 -0.035 0.000 1.021 191 V HN 1.503 nan 8.190 nan 0.000 0.426 192 L N 6.128 127.264 121.223 -0.145 0.000 2.381 192 L HA 1.001 5.340 4.340 -0.001 0.000 0.274 192 L C -0.304 176.478 176.870 -0.148 0.000 0.988 192 L CA 0.133 54.885 54.840 -0.146 0.000 0.824 192 L CB 1.441 43.420 42.059 -0.133 0.000 1.263 192 L HN 0.980 nan 8.230 nan 0.000 0.410 193 A N 6.025 128.753 122.820 -0.154 0.000 2.435 193 A HA 0.884 5.204 4.320 -0.001 0.000 0.304 193 A C -1.068 176.541 177.584 0.041 0.000 1.064 193 A CA -0.572 51.404 52.037 -0.102 0.000 0.727 193 A CB 1.323 20.185 19.000 -0.230 0.000 1.284 193 A HN 0.858 nan 8.150 nan 0.000 0.415 194 I N -0.728 119.874 120.570 0.053 0.000 2.608 194 I HA 0.939 5.108 4.170 -0.001 0.000 0.295 194 I C -0.070 176.048 176.117 0.001 0.000 1.049 194 I CA -0.869 60.439 61.300 0.013 0.000 1.063 194 I CB 2.396 40.190 38.000 -0.342 0.000 1.248 194 I HN 0.747 nan 8.210 nan 0.000 0.424 195 G N 2.797 111.635 108.800 0.065 0.000 2.667 195 G HA2 0.697 4.657 3.960 -0.001 0.000 0.298 195 G HA3 0.697 4.657 3.960 -0.001 0.000 0.298 195 G C -1.332 173.763 174.900 0.324 0.000 1.377 195 G CA -0.602 44.486 45.100 -0.021 0.000 0.964 195 G HN 0.963 nan 8.290 nan 0.000 0.493 196 S N 1.078 116.934 115.700 0.259 0.000 2.569 196 S HA 0.742 5.212 4.470 -0.001 0.000 0.280 196 S C -2.156 172.510 174.600 0.109 0.000 1.111 196 S CA -1.315 57.012 58.200 0.212 0.000 0.887 196 S CB 3.196 66.411 63.200 0.025 0.000 1.095 196 S HN 0.326 nan 8.310 nan 0.000 0.476 197 P HA -0.006 nan 4.420 nan 0.000 0.220 197 P C 0.063 177.382 177.300 0.031 0.000 1.152 197 P CA 0.869 64.012 63.100 0.072 0.000 0.812 197 P CB -0.435 31.331 31.700 0.109 0.000 0.792 198 D N 1.740 122.161 120.400 0.034 0.000 2.382 198 D HA 0.014 4.653 4.640 -0.001 0.000 0.259 198 D C -1.379 174.928 176.300 0.011 0.000 1.224 198 D CA -2.122 51.884 54.000 0.010 0.000 0.894 198 D CB 0.609 41.403 40.800 -0.011 0.000 1.127 198 D HN 0.105 nan 8.370 nan 0.000 0.487 199 P HA -0.088 nan 4.420 nan 0.000 0.241 199 P C 0.898 178.209 177.300 0.018 0.000 1.191 199 P CA 0.469 63.575 63.100 0.010 0.000 0.771 199 P CB 0.526 32.228 31.700 0.004 0.000 0.929 200 Q N -0.621 119.187 119.800 0.015 0.000 2.269 200 Q HA -0.029 4.311 4.340 -0.001 0.000 0.201 200 Q C 0.774 176.803 176.000 0.048 0.000 0.946 200 Q CA 0.547 56.362 55.803 0.020 0.000 0.877 200 Q CB -0.764 27.973 28.738 -0.002 0.000 0.963 200 Q HN 0.394 nan 8.270 nan 0.000 0.472 201 H N -0.419 118.568 119.070 -0.138 0.000 2.722 201 H HA -0.003 4.553 4.556 -0.001 0.000 0.328 201 H C -0.608 174.559 175.328 -0.268 0.000 1.067 201 H CA -0.219 55.652 56.048 -0.296 0.000 1.447 201 H CB 0.256 29.735 29.762 -0.472 0.000 1.469 201 H HN 0.224 nan 8.280 nan 0.000 0.544 202 Y N 1.668 121.987 120.300 0.033 0.000 3.477 202 Y HA -0.272 4.278 4.550 -0.001 0.000 0.216 202 Y C 1.114 177.003 175.900 -0.018 0.000 1.296 202 Y CA 0.592 58.659 58.100 -0.055 0.000 1.535 202 Y CB -2.385 35.994 38.460 -0.135 0.000 1.482 202 Y HN 0.478 nan 8.280 nan 0.000 0.597 203 K N -0.835 119.638 120.400 0.122 0.000 2.348 203 K HA 0.323 4.643 4.320 -0.001 0.000 0.194 203 K C 1.045 177.680 176.600 0.057 0.000 1.052 203 K CA 0.753 57.084 56.287 0.074 0.000 1.004 203 K CB 0.907 33.439 32.500 0.053 0.000 0.873 203 K HN 0.581 nan 8.250 nan 0.000 0.523 204 S N -1.113 114.628 115.700 0.068 0.000 2.648 204 S HA 0.396 4.865 4.470 -0.001 0.000 0.305 204 S C 1.039 175.661 174.600 0.037 0.000 1.094 204 S CA -0.409 57.820 58.200 0.048 0.000 0.983 204 S CB 1.879 65.111 63.200 0.054 0.000 1.101 204 S HN 0.027 nan 8.310 nan 0.000 0.514 205 S N 0.672 116.382 115.700 0.018 0.000 2.383 205 S HA -0.066 4.404 4.470 -0.001 0.000 0.229 205 S C 1.794 176.398 174.600 0.006 0.000 1.030 205 S CA 1.460 59.656 58.200 -0.008 0.000 1.002 205 S CB -0.915 62.283 63.200 -0.002 0.000 0.829 205 S HN 0.619 nan 8.310 nan 0.000 0.467 206 L N 0.916 122.168 121.223 0.047 0.000 1.990 206 L HA -0.142 4.198 4.340 -0.001 0.000 0.213 206 L C 2.808 179.750 176.870 0.121 0.000 1.072 206 L CA 1.510 56.398 54.840 0.081 0.000 0.755 206 L CB -1.173 40.938 42.059 0.086 0.000 0.889 206 L HN 0.425 nan 8.230 nan 0.000 0.432 207 G N -1.138 107.751 108.800 0.148 0.000 2.422 207 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.218 207 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.218 207 G C 1.461 176.519 174.900 0.263 0.000 1.140 207 G CA 1.208 46.461 45.100 0.255 0.000 0.775 207 G HN 0.474 nan 8.290 nan 0.000 0.545 208 T N -1.503 113.078 114.554 0.044 0.000 3.145 208 T HA 0.368 4.718 4.350 -0.001 0.000 0.255 208 T C 2.024 176.456 174.700 -0.447 0.000 1.039 208 T CA -0.310 61.628 62.100 -0.269 0.000 0.928 208 T CB 0.095 68.810 68.868 -0.256 0.000 1.029 208 T HN 0.134 nan 8.240 nan 0.000 0.554 209 L N 0.446 121.505 121.223 -0.274 0.000 2.083 209 L HA 0.045 4.384 4.340 -0.001 0.000 0.209 209 L C 2.432 178.719 176.870 -0.971 0.000 1.083 209 L CA 1.702 56.256 54.840 -0.476 0.000 0.752 209 L CB -0.564 41.370 42.059 -0.208 0.000 0.899 209 L HN 0.486 nan 8.230 nan 0.000 0.433 210 F N -0.799 118.806 119.950 -0.576 0.000 2.126 210 F HA -0.239 4.288 4.527 -0.001 0.000 0.299 210 F C 2.229 177.744 175.800 -0.475 0.000 1.096 210 F CA 0.936 58.642 58.000 -0.490 0.000 1.255 210 F CB -1.134 37.713 39.000 -0.255 0.000 0.997 210 F HN -0.083 nan 8.300 nan 0.000 0.479 211 L N 2.032 122.519 121.223 -1.227 0.000 2.021 211 L HA -0.047 4.293 4.340 -0.001 0.000 0.215 211 L C 2.449 179.051 176.870 -0.446 0.000 1.074 211 L CA 2.167 56.508 54.840 -0.832 0.000 0.760 211 L CB -1.528 40.011 42.059 -0.866 0.000 0.889 211 L HN 0.330 nan 8.230 nan 0.000 0.433 212 G N -2.119 106.408 108.800 -0.454 0.000 2.422 212 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.218 212 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.218 212 G C 1.268 176.131 174.900 -0.062 0.000 1.140 212 G CA 0.902 45.855 45.100 -0.244 0.000 0.775 212 G HN 0.476 nan 8.290 nan 0.000 0.545 213 Y N 0.803 121.067 120.300 -0.060 0.000 2.163 213 Y HA -0.018 4.532 4.550 -0.001 0.000 0.288 213 Y C 2.968 178.850 175.900 -0.029 0.000 1.136 213 Y CA -0.044 58.046 58.100 -0.016 0.000 1.147 213 Y CB -1.200 37.278 38.460 0.030 0.000 0.987 213 Y HN 0.032 nan 8.280 nan 0.000 0.509 214 V N 0.371 120.337 119.914 0.086 0.000 2.255 214 V HA -0.325 3.795 4.120 -0.001 0.000 0.247 214 V C 2.645 178.733 176.094 -0.010 0.000 1.051 214 V CA 1.893 64.206 62.300 0.023 0.000 1.018 214 V CB -1.541 30.261 31.823 -0.036 0.000 0.641 214 V HN 0.437 nan 8.190 nan 0.000 0.445 215 A N -0.411 122.383 122.820 -0.044 0.000 1.978 215 A HA -0.287 4.033 4.320 -0.001 0.000 0.220 215 A C 2.154 179.738 177.584 -0.000 0.000 1.170 215 A CA 2.127 54.142 52.037 -0.037 0.000 0.636 215 A CB -0.510 18.453 19.000 -0.062 0.000 0.810 215 A HN 0.662 nan 8.150 nan 0.000 0.448 216 E N -0.661 119.551 120.200 0.021 0.000 2.051 216 E HA -0.114 4.236 4.350 -0.001 0.000 0.192 216 E C 1.995 178.571 176.600 -0.040 0.000 0.991 216 E CA 1.392 57.806 56.400 0.023 0.000 0.799 216 E CB -0.208 29.527 29.700 0.059 0.000 0.748 216 E HN 0.412 nan 8.360 nan 0.000 0.449 217 V N 1.022 120.918 119.914 -0.030 0.000 2.346 217 V HA -0.189 3.931 4.120 -0.001 0.000 0.244 217 V C 2.229 178.277 176.094 -0.077 0.000 1.037 217 V CA 1.177 63.438 62.300 -0.065 0.000 1.029 217 V CB -0.357 31.451 31.823 -0.026 0.000 0.663 217 V HN 0.223 nan 8.190 nan 0.000 0.454 218 L N 1.312 122.509 121.223 -0.043 0.000 2.042 218 L HA -0.135 4.204 4.340 -0.001 0.000 0.210 218 L C 2.428 179.264 176.870 -0.057 0.000 1.076 218 L CA 2.487 57.302 54.840 -0.041 0.000 0.749 218 L CB -0.976 41.064 42.059 -0.033 0.000 0.893 218 L HN 0.232 nan 8.230 nan 0.000 0.432 219 A N -0.596 122.206 122.820 -0.029 0.000 1.978 219 A HA -0.215 4.105 4.320 -0.001 0.000 0.220 219 A C 2.390 179.921 177.584 -0.088 0.000 1.170 219 A CA 1.806 53.867 52.037 0.040 0.000 0.636 219 A CB -0.552 18.547 19.000 0.166 0.000 0.810 219 A HN 0.548 nan 8.150 nan 0.000 0.448 220 R N -1.186 119.146 120.500 -0.280 0.000 2.236 220 R HA 0.080 4.419 4.340 -0.001 0.000 0.208 220 R C 1.556 177.694 176.300 -0.270 0.000 1.036 220 R CA 0.897 56.684 56.100 -0.522 0.000 1.001 220 R CB -0.035 29.858 30.300 -0.678 0.000 0.896 220 R HN 0.397 nan 8.270 nan 0.000 0.464 221 V N 0.445 120.261 119.914 -0.163 0.000 2.825 221 V HA -0.051 4.068 4.120 -0.001 0.000 0.246 221 V C 1.962 178.050 176.094 -0.010 0.000 1.068 221 V CA 0.863 63.122 62.300 -0.069 0.000 1.088 221 V CB -0.069 31.755 31.823 0.001 0.000 0.733 221 V HN 0.227 nan 8.190 nan 0.000 0.468 222 L N 0.392 121.567 121.223 -0.081 0.000 2.042 222 L HA -0.123 4.217 4.340 -0.001 0.000 0.210 222 L C -0.070 176.735 176.870 -0.107 0.000 1.076 222 L CA 1.763 56.562 54.840 -0.068 0.000 0.749 222 L CB -1.733 40.186 42.059 -0.232 0.000 0.893 222 L HN 0.363 nan 8.230 nan 0.000 0.432 223 P HA -0.165 nan 4.420 nan 0.000 0.219 223 P C 1.054 178.290 177.300 -0.106 0.000 1.146 223 P CA 1.221 64.252 63.100 -0.116 0.000 0.808 223 P CB -0.083 31.610 31.700 -0.010 0.000 0.779 224 R N -2.067 118.294 120.500 -0.231 0.000 2.369 224 R HA 0.070 4.409 4.340 -0.001 0.000 0.200 224 R C 0.134 175.966 176.300 -0.781 0.000 1.046 224 R CA 0.480 56.291 56.100 -0.483 0.000 1.057 224 R CB -0.457 29.467 30.300 -0.626 0.000 0.888 224 R HN 0.246 nan 8.270 nan 0.000 0.474 225 F N 0.000 119.932 119.950 -0.030 0.000 2.286 225 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 225 F CA 0.000 57.989 58.000 -0.018 0.000 1.383 225 F CB 0.000 38.984 39.000 -0.027 0.000 1.145 225 F HN 0.000 nan 8.300 nan 0.000 0.574