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 3kz8_1_B DATA FIRST_RESID 95 DATA SEQUENCE SSVPSQKTYQ GSYGFRLGFL HSGTAKSVTC TYSPALNKMF CQLAKTCPVQ DATA SEQUENCE LWVDSTPPPG TRVRAMAIYK QSQHMTEVVR RCPHHERCSD XXXLAPPQHL DATA SEQUENCE IRVEGNLRVE YLDDRNTFRH SVVVPYEPPE VGSDCTTIHY NYMCNSSCMG DATA SEQUENCE GMNRRPILTI ITLEDSSGNL LGRNSFEVRV CACPGRDRRT EEENLRKK 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 95 S HA 0.000 nan 4.470 nan 0.000 0.327 95 S C 0.000 174.590 174.600 -0.017 0.000 1.055 95 S CA 0.000 58.200 58.200 0.001 0.000 1.107 95 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 96 S N 1.282 116.954 115.700 -0.047 0.000 2.571 96 S HA 0.166 4.636 4.470 0.001 0.000 0.298 96 S C 0.028 174.608 174.600 -0.033 0.000 1.280 96 S CA -0.106 58.069 58.200 -0.041 0.000 1.052 96 S CB 0.009 63.174 63.200 -0.059 0.000 0.799 96 S HN 0.501 nan 8.310 nan 0.000 0.501 97 V N 8.026 127.927 119.914 -0.021 0.000 2.406 97 V HA 0.336 4.456 4.120 0.001 0.000 0.272 97 V C -1.794 174.287 176.094 -0.022 0.000 1.043 97 V CA -1.503 60.788 62.300 -0.015 0.000 0.915 97 V CB 0.583 32.404 31.823 -0.003 0.000 0.988 97 V HN 0.744 nan 8.190 nan 0.000 0.466 98 P HA 0.240 nan 4.420 nan 0.000 0.277 98 P C -0.073 177.217 177.300 -0.017 0.000 1.240 98 P CA -0.246 62.838 63.100 -0.025 0.000 0.798 98 P CB 0.687 32.369 31.700 -0.029 0.000 0.979 99 S N 0.645 116.336 115.700 -0.014 0.000 2.549 99 S HA 0.027 4.497 4.470 0.001 0.000 0.286 99 S C 0.922 175.528 174.600 0.009 0.000 1.314 99 S CA -0.150 58.048 58.200 -0.003 0.000 1.062 99 S CB 0.174 63.369 63.200 -0.008 0.000 0.865 99 S HN 0.490 nan 8.310 nan 0.000 0.498 100 Q N 3.147 122.956 119.800 0.016 0.000 2.246 100 Q HA 0.347 4.688 4.340 0.001 0.000 0.222 100 Q C 0.157 176.187 176.000 0.051 0.000 0.851 100 Q CA 0.018 55.835 55.803 0.024 0.000 0.945 100 Q CB -0.069 28.673 28.738 0.007 0.000 1.122 100 Q HN 0.511 nan 8.270 nan 0.000 0.508 101 K N 2.118 122.550 120.400 0.054 0.000 2.472 101 K HA 0.061 4.381 4.320 0.001 0.000 0.280 101 K C -0.623 176.049 176.600 0.120 0.000 1.028 101 K CA 0.237 56.568 56.287 0.075 0.000 1.045 101 K CB 0.367 32.905 32.500 0.063 0.000 0.902 101 K HN 0.189 nan 8.250 nan 0.000 0.478 102 T N 4.106 118.732 114.554 0.121 0.000 2.866 102 T HA -0.119 4.231 4.350 0.001 0.000 0.293 102 T C -0.561 174.268 174.700 0.216 0.000 1.005 102 T CA 0.605 62.794 62.100 0.149 0.000 1.162 102 T CB -0.115 68.816 68.868 0.105 0.000 0.968 102 T HN 0.446 nan 8.240 nan 0.000 0.530 103 Y N 2.091 122.458 120.300 0.112 0.000 2.402 103 Y HA 0.477 5.027 4.550 0.000 0.000 0.325 103 Y C 0.744 176.733 175.900 0.148 0.000 1.009 103 Y CA -0.775 57.388 58.100 0.105 0.000 1.278 103 Y CB 0.322 38.833 38.460 0.085 0.000 1.105 103 Y HN 0.651 nan 8.280 nan 0.000 0.476 104 Q N 4.315 123.974 119.800 -0.235 0.000 2.311 104 Q HA 0.390 4.731 4.340 0.001 0.000 0.203 104 Q C 1.322 177.131 176.000 -0.320 0.000 0.954 104 Q CA 1.103 56.816 55.803 -0.151 0.000 0.885 104 Q CB -0.683 28.018 28.738 -0.063 0.000 0.963 104 Q HN 1.586 nan 8.270 nan 0.000 0.471 105 G N -0.659 107.637 108.800 -0.840 0.000 2.752 105 G HA2 -0.219 3.742 3.960 0.001 0.000 0.234 105 G HA3 -0.219 3.742 3.960 0.001 0.000 0.234 105 G C 0.831 175.576 174.900 -0.259 0.000 1.367 105 G CA 0.290 44.913 45.100 -0.795 0.000 0.879 105 G HN 0.897 nan 8.290 nan 0.000 0.563 106 S N -0.459 115.159 115.700 -0.136 0.000 2.603 106 S HA 0.138 4.608 4.470 0.001 0.000 0.220 106 S C 1.311 175.723 174.600 -0.312 0.000 0.967 106 S CA 1.464 59.532 58.200 -0.220 0.000 0.920 106 S CB -0.085 62.937 63.200 -0.297 0.000 0.773 106 S HN 0.491 nan 8.310 nan 0.000 0.529 107 Y N 0.787 121.057 120.300 -0.050 0.000 2.458 107 Y HA 0.338 4.889 4.550 0.001 0.000 0.256 107 Y C 1.651 177.565 175.900 0.023 0.000 1.159 107 Y CA -0.194 57.892 58.100 -0.023 0.000 1.261 107 Y CB 0.008 38.429 38.460 -0.064 0.000 1.119 107 Y HN 0.275 nan 8.280 nan 0.000 0.524 108 G N 1.164 110.027 108.800 0.105 0.000 2.272 108 G HA2 -0.345 3.615 3.960 0.001 0.000 0.280 108 G HA3 -0.345 3.615 3.960 0.001 0.000 0.280 108 G C -0.131 174.882 174.900 0.188 0.000 1.067 108 G CA -0.203 44.954 45.100 0.095 0.000 0.902 108 G HN 0.264 nan 8.290 nan 0.000 0.500 109 F N 2.062 122.036 119.950 0.040 0.000 2.578 109 F HA 0.545 5.072 4.527 0.000 0.000 0.381 109 F C 0.719 176.558 175.800 0.065 0.000 1.069 109 F CA -0.357 57.676 58.000 0.055 0.000 1.231 109 F CB 0.530 39.547 39.000 0.027 0.000 1.086 109 F HN 0.303 nan 8.300 nan 0.000 0.564 110 R N 5.417 125.724 120.500 -0.321 0.000 2.739 110 R HA 0.657 4.998 4.340 0.001 0.000 0.271 110 R C -1.005 175.017 176.300 -0.462 0.000 1.010 110 R CA -1.193 54.664 56.100 -0.404 0.000 0.897 110 R CB 1.320 31.497 30.300 -0.205 0.000 1.236 110 R HN 0.730 nan 8.270 nan 0.000 0.466 111 L N 0.707 121.676 121.223 -0.423 0.000 2.322 111 L HA 0.861 5.201 4.340 0.001 0.000 0.279 111 L C 0.937 177.508 176.870 -0.498 0.000 1.036 111 L CA -0.721 53.882 54.840 -0.394 0.000 0.807 111 L CB 1.956 43.817 42.059 -0.329 0.000 1.226 111 L HN 0.920 nan 8.230 nan 0.000 0.433 112 G N 1.258 109.749 108.800 -0.515 0.000 2.498 112 G HA2 0.755 4.715 3.960 0.001 0.000 0.312 112 G HA3 0.755 4.715 3.960 0.001 0.000 0.312 112 G C -1.542 172.832 174.900 -0.878 0.000 1.230 112 G CA -0.314 44.460 45.100 -0.544 0.000 0.968 112 G HN 0.290 nan 8.290 nan 0.000 0.481 113 F N -0.343 119.384 119.950 -0.372 0.000 2.578 113 F HA 0.475 5.003 4.527 0.000 0.000 0.311 113 F C 0.491 176.142 175.800 -0.249 0.000 1.094 113 F CA -0.819 56.943 58.000 -0.397 0.000 0.923 113 F CB 1.916 40.417 39.000 -0.832 0.000 1.230 113 F HN 0.222 nan 8.300 nan 0.000 0.450 114 L N 1.675 122.910 121.223 0.020 0.000 2.473 114 L HA 0.143 4.483 4.340 0.001 0.000 0.265 114 L C -0.233 176.582 176.870 -0.091 0.000 1.243 114 L CA -0.139 54.716 54.840 0.025 0.000 0.822 114 L CB 0.098 42.210 42.059 0.088 0.000 1.101 114 L HN 0.576 nan 8.230 nan 0.000 0.507 115 H N -0.913 118.228 119.070 0.118 0.000 2.482 115 H HA 0.292 4.848 4.556 0.000 0.000 0.344 115 H C 0.302 175.685 175.328 0.092 0.000 1.151 115 H CA 0.203 56.316 56.048 0.107 0.000 1.300 115 H CB 1.262 31.072 29.762 0.080 0.000 1.494 115 H HN 0.584 nan 8.280 nan 0.000 0.542 116 S N 0.060 115.870 115.700 0.183 0.000 2.760 116 S HA 0.343 4.813 4.470 0.001 0.000 0.263 116 S C 1.028 175.686 174.600 0.097 0.000 1.007 116 S CA -0.007 58.267 58.200 0.124 0.000 1.358 116 S CB -0.117 63.146 63.200 0.105 0.000 1.228 116 S HN 1.156 nan 8.310 nan 0.000 0.684 117 G N 2.146 111.011 108.800 0.109 0.000 2.569 117 G HA2 -0.209 3.751 3.960 0.001 0.000 0.259 117 G HA3 -0.209 3.751 3.960 0.001 0.000 0.259 117 G C 0.287 175.201 174.900 0.023 0.000 1.263 117 G CA 0.787 45.926 45.100 0.065 0.000 0.928 117 G HN 1.583 nan 8.290 nan 0.000 0.572 118 T N -2.407 112.144 114.554 -0.004 0.000 3.380 118 T HA 0.752 5.102 4.350 0.001 0.000 0.289 118 T C 0.651 175.329 174.700 -0.038 0.000 1.012 118 T CA 1.201 63.276 62.100 -0.042 0.000 0.944 118 T CB 0.239 69.062 68.868 -0.074 0.000 1.172 118 T HN 2.160 nan 8.240 nan 0.000 0.502 119 A N 1.558 124.370 122.820 -0.014 0.000 2.386 119 A HA 0.470 4.791 4.320 0.001 0.000 0.248 119 A C 1.576 179.154 177.584 -0.010 0.000 1.082 119 A CA -0.366 51.666 52.037 -0.008 0.000 0.789 119 A CB 0.489 19.492 19.000 0.005 0.000 1.025 119 A HN 0.519 nan 8.150 nan 0.000 0.490 120 K N 0.424 120.819 120.400 -0.009 0.000 2.057 120 K HA -0.081 4.239 4.320 0.001 0.000 0.207 120 K C 0.492 177.091 176.600 -0.003 0.000 1.049 120 K CA 1.883 58.162 56.287 -0.013 0.000 0.931 120 K CB -0.044 32.452 32.500 -0.007 0.000 0.714 120 K HN 0.577 nan 8.250 nan 0.000 0.440 121 S N 0.910 116.616 115.700 0.010 0.000 2.581 121 S HA 0.129 4.599 4.470 0.001 0.000 0.245 121 S C -0.437 174.182 174.600 0.031 0.000 1.115 121 S CA -0.581 57.632 58.200 0.023 0.000 1.093 121 S CB 0.918 64.134 63.200 0.026 0.000 0.853 121 S HN 0.198 nan 8.310 nan 0.000 0.479 122 V N 3.488 123.419 119.914 0.029 0.000 2.953 122 V HA -0.057 4.064 4.120 0.001 0.000 0.304 122 V C 1.810 177.939 176.094 0.058 0.000 1.138 122 V CA 1.522 63.846 62.300 0.040 0.000 1.266 122 V CB 0.897 32.742 31.823 0.038 0.000 0.923 122 V HN 0.763 nan 8.190 nan 0.000 0.505 123 T N 2.784 117.377 114.554 0.065 0.000 2.867 123 T HA -0.021 4.329 4.350 0.001 0.000 0.268 123 T C 0.592 175.354 174.700 0.104 0.000 1.057 123 T CA 0.772 62.919 62.100 0.078 0.000 1.136 123 T CB -0.515 68.397 68.868 0.074 0.000 0.874 123 T HN 1.252 nan 8.240 nan 0.000 0.466 124 C N -0.782 118.586 119.300 0.113 0.000 3.288 124 C HA 0.885 5.345 4.460 0.001 0.000 0.318 124 C C -0.753 174.320 174.990 0.139 0.000 1.356 124 C CA -0.557 58.547 59.018 0.143 0.000 1.359 124 C CB 1.323 29.165 27.740 0.170 0.000 1.688 124 C HN 0.447 nan 8.230 nan 0.000 0.467 125 T N 0.151 114.806 114.554 0.169 0.000 3.012 125 T HA 0.567 4.917 4.350 0.001 0.000 0.330 125 T C -2.163 172.664 174.700 0.212 0.000 1.321 125 T CA -0.107 62.085 62.100 0.152 0.000 1.067 125 T CB 1.455 70.365 68.868 0.072 0.000 1.235 125 T HN 1.282 nan 8.240 nan 0.000 0.479 126 Y N 3.060 123.362 120.300 0.003 0.000 2.352 126 Y HA 0.693 5.243 4.550 0.000 0.000 0.339 126 Y C -0.192 175.679 175.900 -0.048 0.000 0.992 126 Y CA -0.643 57.397 58.100 -0.100 0.000 1.100 126 Y CB 1.972 40.245 38.460 -0.312 0.000 1.192 126 Y HN 0.568 nan 8.280 nan 0.000 0.458 127 S N 7.970 123.271 115.700 -0.665 0.000 2.410 127 S HA 0.351 4.821 4.470 0.001 0.000 0.304 127 S C -2.053 172.065 174.600 -0.804 0.000 1.095 127 S CA -1.696 56.213 58.200 -0.485 0.000 1.089 127 S CB 0.908 64.004 63.200 -0.173 0.000 0.968 127 S HN 0.674 nan 8.310 nan 0.000 0.480 128 P HA 0.008 nan 4.420 nan 0.000 0.217 128 P C 1.354 178.568 177.300 -0.143 0.000 1.151 128 P CA 0.933 63.910 63.100 -0.205 0.000 0.828 128 P CB 0.100 31.830 31.700 0.050 0.000 0.788 129 A N -0.557 122.195 122.820 -0.112 0.000 1.940 129 A HA -0.158 4.162 4.320 0.001 0.000 0.219 129 A C 1.951 179.493 177.584 -0.070 0.000 1.176 129 A CA 1.619 53.617 52.037 -0.066 0.000 0.631 129 A CB -1.554 17.418 19.000 -0.047 0.000 0.814 129 A HN 0.181 nan 8.150 nan 0.000 0.446 130 L N -1.629 119.528 121.223 -0.110 0.000 2.616 130 L HA 0.144 4.485 4.340 0.001 0.000 0.229 130 L C 0.659 177.465 176.870 -0.106 0.000 1.110 130 L CA 0.203 54.997 54.840 -0.076 0.000 0.884 130 L CB -0.276 41.771 42.059 -0.021 0.000 1.115 130 L HN 0.470 nan 8.230 nan 0.000 0.481 131 N N 2.142 120.732 118.700 -0.184 0.000 2.667 131 N HA -0.266 4.474 4.740 0.001 0.000 0.263 131 N C -0.278 175.152 175.510 -0.134 0.000 1.038 131 N CA 0.782 53.752 53.050 -0.133 0.000 0.749 131 N CB -0.632 37.890 38.487 0.057 0.000 0.892 131 N HN 0.464 nan 8.380 nan 0.000 0.546 132 K N 1.361 121.520 120.400 -0.401 0.000 2.565 132 K HA 0.288 4.608 4.320 0.001 0.000 0.249 132 K C -0.335 176.061 176.600 -0.340 0.000 0.958 132 K CA -0.773 55.340 56.287 -0.289 0.000 0.806 132 K CB 0.762 33.071 32.500 -0.318 0.000 1.194 132 K HN 0.353 nan 8.250 nan 0.000 0.434 133 M N 4.485 124.004 119.600 -0.135 0.000 2.249 133 M HA 0.414 4.895 4.480 0.001 0.000 0.351 133 M C -1.651 174.525 176.300 -0.207 0.000 1.180 133 M CA -0.043 55.233 55.300 -0.039 0.000 1.127 133 M CB 0.498 33.102 32.600 0.006 0.000 1.546 133 M HN 0.549 nan 8.290 nan 0.000 0.461 134 F N 4.560 124.492 119.950 -0.030 0.000 2.518 134 F HA 0.619 5.146 4.527 0.000 0.000 0.323 134 F C -0.155 175.645 175.800 -0.001 0.000 1.129 134 F CA -0.426 57.554 58.000 -0.033 0.000 0.920 134 F CB 1.725 40.703 39.000 -0.037 0.000 1.160 134 F HN 0.927 nan 8.300 nan 0.000 0.440 135 C N 0.974 120.350 119.300 0.126 0.000 3.288 135 C HA 0.701 5.161 4.460 0.001 0.000 0.318 135 C C -1.182 173.865 174.990 0.095 0.000 1.356 135 C CA -0.991 58.097 59.018 0.117 0.000 1.359 135 C CB 1.609 29.424 27.740 0.125 0.000 1.688 135 C HN 0.824 nan 8.230 nan 0.000 0.467 136 Q N 1.275 121.139 119.800 0.107 0.000 2.205 136 Q HA 0.582 4.922 4.340 0.001 0.000 0.249 136 Q C -0.191 175.868 176.000 0.098 0.000 0.948 136 Q CA -0.652 55.204 55.803 0.089 0.000 0.895 136 Q CB 1.847 30.634 28.738 0.081 0.000 1.249 136 Q HN 0.841 nan 8.270 nan 0.000 0.458 137 L N -0.989 120.277 121.223 0.071 0.000 2.426 137 L HA 0.440 4.780 4.340 0.001 0.000 0.271 137 L C 0.436 177.337 176.870 0.053 0.000 1.169 137 L CA 0.182 55.055 54.840 0.056 0.000 0.836 137 L CB 0.330 42.373 42.059 -0.028 0.000 1.112 137 L HN 0.918 nan 8.230 nan 0.000 0.465 138 A N 1.685 124.546 122.820 0.068 0.000 2.899 138 A HA -0.210 4.110 4.320 0.001 0.000 0.257 138 A C 0.421 178.047 177.584 0.069 0.000 1.335 138 A CA 1.554 53.623 52.037 0.054 0.000 0.924 138 A CB -2.336 16.672 19.000 0.013 0.000 1.105 138 A HN 0.867 nan 8.150 nan 0.000 0.765 139 K N 0.149 120.608 120.400 0.099 0.000 2.156 139 K HA 0.513 4.833 4.320 0.001 0.000 0.250 139 K C 0.094 176.770 176.600 0.128 0.000 0.955 139 K CA -0.363 55.980 56.287 0.093 0.000 0.855 139 K CB 1.063 33.615 32.500 0.086 0.000 1.101 139 K HN 0.246 nan 8.250 nan 0.000 0.434 140 T N 1.439 116.048 114.554 0.092 0.000 2.908 140 T HA -0.003 4.348 4.350 0.001 0.000 0.301 140 T C 0.094 174.909 174.700 0.192 0.000 1.019 140 T CA -0.033 62.136 62.100 0.115 0.000 1.152 140 T CB -0.392 68.475 68.868 -0.001 0.000 0.966 140 T HN 0.715 nan 8.240 nan 0.000 0.540 141 C N 6.533 126.006 119.300 0.287 0.000 2.386 141 C HA 0.585 5.045 4.460 0.001 0.000 0.318 141 C C -2.802 172.399 174.990 0.352 0.000 1.128 141 C CA -2.852 56.358 59.018 0.320 0.000 1.438 141 C CB 0.575 28.539 27.740 0.373 0.000 1.987 141 C HN 0.541 nan 8.230 nan 0.000 0.426 142 P HA 0.243 nan 4.420 nan 0.000 0.267 142 P C -0.424 176.926 177.300 0.083 0.000 1.205 142 P CA 0.465 63.692 63.100 0.213 0.000 0.765 142 P CB 0.927 32.760 31.700 0.221 0.000 0.828 143 V N 4.727 124.633 119.914 -0.013 0.000 2.588 143 V HA 0.288 4.409 4.120 0.001 0.000 0.304 143 V C 0.198 176.165 176.094 -0.212 0.000 1.042 143 V CA -0.569 61.614 62.300 -0.194 0.000 0.877 143 V CB 1.765 33.664 31.823 0.126 0.000 0.996 143 V HN 0.470 nan 8.190 nan 0.000 0.425 144 Q N 3.899 123.513 119.800 -0.310 0.000 2.235 144 Q HA 0.714 5.054 4.340 0.001 0.000 0.256 144 Q C -1.274 174.733 176.000 0.011 0.000 0.951 144 Q CA -0.634 55.105 55.803 -0.105 0.000 0.890 144 Q CB 2.582 31.381 28.738 0.102 0.000 1.279 144 Q HN 0.580 nan 8.270 nan 0.000 0.444 145 L N 1.855 123.100 121.223 0.036 0.000 2.305 145 L HA 0.494 4.835 4.340 0.001 0.000 0.284 145 L C -1.191 175.751 176.870 0.121 0.000 1.013 145 L CA -0.639 54.319 54.840 0.196 0.000 0.819 145 L CB 0.672 42.947 42.059 0.361 0.000 1.227 145 L HN 0.508 nan 8.230 nan 0.000 0.417 146 W N 3.570 124.863 121.300 -0.011 0.000 2.606 146 W HA 0.682 5.342 4.660 0.000 0.000 0.332 146 W C -0.452 176.132 176.519 0.109 0.000 1.052 146 W CA -0.730 56.630 57.345 0.025 0.000 1.223 146 W CB 1.955 31.383 29.460 -0.055 0.000 1.383 146 W HN 0.188 nan 8.180 nan 0.000 0.524 147 V N -1.805 118.286 119.914 0.296 0.000 2.971 147 V HA 0.736 4.856 4.120 0.001 0.000 0.309 147 V C 0.139 176.351 176.094 0.198 0.000 1.130 147 V CA -0.204 62.251 62.300 0.257 0.000 0.964 147 V CB 1.072 33.009 31.823 0.189 0.000 1.029 147 V HN 0.713 nan 8.190 nan 0.000 0.427 148 D N 1.880 122.380 120.400 0.166 0.000 2.162 148 D HA 0.176 4.816 4.640 0.001 0.000 0.203 148 D C 0.897 177.255 176.300 0.095 0.000 0.967 148 D CA 1.645 55.713 54.000 0.114 0.000 0.840 148 D CB 0.037 40.882 40.800 0.075 0.000 0.972 148 D HN 0.972 nan 8.370 nan 0.000 0.482 149 S N -0.835 114.936 115.700 0.119 0.000 2.542 149 S HA 0.541 5.012 4.470 0.001 0.000 0.293 149 S C -0.345 174.392 174.600 0.230 0.000 1.089 149 S CA -0.670 57.603 58.200 0.122 0.000 0.961 149 S CB 1.894 65.107 63.200 0.022 0.000 1.062 149 S HN 0.307 nan 8.310 nan 0.000 0.483 150 T N 4.400 119.060 114.554 0.176 0.000 2.888 150 T HA 0.308 4.658 4.350 0.001 0.000 0.301 150 T C -2.269 172.532 174.700 0.168 0.000 1.001 150 T CA -0.466 61.728 62.100 0.158 0.000 1.147 150 T CB -0.084 68.859 68.868 0.125 0.000 0.931 150 T HN 0.342 nan 8.240 nan 0.000 0.541 151 P HA 0.304 nan 4.420 nan 0.000 0.274 151 P C -2.391 174.807 177.300 -0.170 0.000 1.237 151 P CA -1.492 61.323 63.100 -0.476 0.000 0.793 151 P CB -0.230 30.988 31.700 -0.804 0.000 0.977 152 P HA 0.246 nan 4.420 nan 0.000 0.273 152 P C -2.455 174.829 177.300 -0.026 0.000 1.250 152 P CA -1.481 61.602 63.100 -0.029 0.000 0.793 152 P CB -1.202 30.494 31.700 -0.007 0.000 1.011 153 P HA 0.141 nan 4.420 nan 0.000 0.269 153 P C 0.833 178.128 177.300 -0.009 0.000 1.209 153 P CA 0.776 63.879 63.100 0.005 0.000 0.776 153 P CB 0.016 31.720 31.700 0.006 0.000 0.876 154 G N 0.691 109.488 108.800 -0.005 0.000 2.159 154 G HA2 -0.224 3.736 3.960 0.001 0.000 0.256 154 G HA3 -0.224 3.736 3.960 0.001 0.000 0.256 154 G C 0.356 175.241 174.900 -0.026 0.000 0.977 154 G CA 0.155 45.246 45.100 -0.015 0.000 0.652 154 G HN 0.643 nan 8.290 nan 0.000 0.531 155 T N 0.994 115.531 114.554 -0.027 0.000 2.918 155 T HA 0.548 4.899 4.350 0.001 0.000 0.302 155 T C 0.741 175.435 174.700 -0.011 0.000 1.045 155 T CA 0.251 62.307 62.100 -0.073 0.000 1.114 155 T CB 0.730 69.490 68.868 -0.180 0.000 0.965 155 T HN 0.504 nan 8.240 nan 0.000 0.540 156 R N 0.911 121.384 120.500 -0.045 0.000 2.807 156 R HA 0.708 5.049 4.340 0.001 0.000 0.276 156 R C -1.492 174.792 176.300 -0.026 0.000 0.979 156 R CA -0.945 55.145 56.100 -0.017 0.000 0.928 156 R CB 1.933 32.215 30.300 -0.030 0.000 1.191 156 R HN 0.322 nan 8.270 nan 0.000 0.471 157 V N 2.222 122.146 119.914 0.017 0.000 2.407 157 V HA 0.411 4.531 4.120 0.001 0.000 0.291 157 V C -0.207 175.929 176.094 0.070 0.000 1.018 157 V CA -0.701 61.628 62.300 0.048 0.000 0.842 157 V CB 1.453 33.355 31.823 0.132 0.000 0.996 157 V HN 0.588 nan 8.190 nan 0.000 0.426 158 R N 3.404 123.939 120.500 0.058 0.000 2.532 158 R HA 0.836 5.176 4.340 0.001 0.000 0.295 158 R C -0.534 175.818 176.300 0.086 0.000 0.968 158 R CA -0.348 55.789 56.100 0.061 0.000 0.916 158 R CB 1.733 32.048 30.300 0.024 0.000 1.124 158 R HN 0.777 nan 8.270 nan 0.000 0.463 159 A N 4.973 127.835 122.820 0.069 0.000 2.355 159 A HA 0.617 4.937 4.320 0.001 0.000 0.317 159 A C -1.002 176.565 177.584 -0.029 0.000 1.094 159 A CA -0.763 51.260 52.037 -0.022 0.000 0.764 159 A CB 1.507 20.379 19.000 -0.214 0.000 1.230 159 A HN 0.797 nan 8.150 nan 0.000 0.448 160 M N 2.327 121.888 119.600 -0.064 0.000 2.484 160 M HA 0.676 5.156 4.480 0.001 0.000 0.289 160 M C -1.142 175.095 176.300 -0.105 0.000 1.206 160 M CA -0.551 54.714 55.300 -0.059 0.000 0.892 160 M CB 2.068 34.647 32.600 -0.036 0.000 1.712 160 M HN 0.919 nan 8.290 nan 0.000 0.462 161 A N 4.889 127.645 122.820 -0.107 0.000 2.305 161 A HA 0.818 5.138 4.320 0.001 0.000 0.322 161 A C -0.812 176.651 177.584 -0.200 0.000 1.187 161 A CA -0.738 51.208 52.037 -0.152 0.000 0.825 161 A CB 0.384 19.314 19.000 -0.117 0.000 1.164 161 A HN 0.880 nan 8.150 nan 0.000 0.498 162 I N -1.632 118.809 120.570 -0.214 0.000 2.828 162 I HA 0.630 4.801 4.170 0.001 0.000 0.302 162 I C -1.171 174.793 176.117 -0.256 0.000 1.101 162 I CA -1.169 59.999 61.300 -0.219 0.000 1.031 162 I CB 1.452 39.393 38.000 -0.099 0.000 1.231 162 I HN 0.543 nan 8.210 nan 0.000 0.427 163 Y N 2.471 122.768 120.300 -0.006 0.000 2.497 163 Y HA 0.127 4.677 4.550 0.000 0.000 0.334 163 Y C 1.495 177.402 175.900 0.012 0.000 1.199 163 Y CA 0.068 58.174 58.100 0.009 0.000 1.425 163 Y CB 0.718 39.215 38.460 0.062 0.000 1.291 163 Y HN 0.647 nan 8.280 nan 0.000 0.562 164 K N 1.306 121.809 120.400 0.173 0.000 2.116 164 K HA -0.053 4.267 4.320 0.001 0.000 0.203 164 K C -0.096 176.563 176.600 0.098 0.000 1.052 164 K CA 0.691 57.031 56.287 0.089 0.000 0.952 164 K CB 0.168 32.697 32.500 0.049 0.000 0.729 164 K HN 0.738 nan 8.250 nan 0.000 0.446 165 Q N 0.467 120.351 119.800 0.141 0.000 2.327 165 Q HA 0.070 4.410 4.340 0.001 0.000 0.254 165 Q C 0.867 176.903 176.000 0.060 0.000 0.952 165 Q CA -0.424 55.436 55.803 0.096 0.000 0.884 165 Q CB 1.680 30.505 28.738 0.144 0.000 1.224 165 Q HN 0.105 nan 8.270 nan 0.000 0.422 166 S N 1.670 117.374 115.700 0.008 0.000 2.365 166 S HA -0.271 4.200 4.470 0.001 0.000 0.225 166 S C 1.647 176.208 174.600 -0.066 0.000 1.039 166 S CA 1.918 60.108 58.200 -0.018 0.000 1.033 166 S CB -0.178 63.006 63.200 -0.027 0.000 0.887 166 S HN 0.772 nan 8.310 nan 0.000 0.447 167 Q N 0.081 119.779 119.800 -0.169 0.000 2.488 167 Q HA -0.096 4.244 4.340 0.001 0.000 0.211 167 Q C 0.727 176.460 176.000 -0.445 0.000 0.967 167 Q CA 1.171 56.784 55.803 -0.316 0.000 0.926 167 Q CB -0.258 28.223 28.738 -0.428 0.000 0.992 167 Q HN 0.624 nan 8.270 nan 0.000 0.506 168 H N -0.553 118.501 119.070 -0.027 0.000 2.755 168 H HA 0.277 4.834 4.556 0.001 0.000 0.273 168 H C 1.451 176.839 175.328 0.100 0.000 1.055 168 H CA -0.014 56.002 56.048 -0.053 0.000 1.191 168 H CB 0.332 29.943 29.762 -0.251 0.000 1.536 168 H HN 0.282 nan 8.280 nan 0.000 0.529 169 M N 0.629 120.326 119.600 0.162 0.000 2.213 169 M HA -0.101 4.379 4.480 0.001 0.000 0.263 169 M C 1.943 178.321 176.300 0.129 0.000 1.062 169 M CA 1.879 57.272 55.300 0.155 0.000 1.105 169 M CB -0.207 32.437 32.600 0.074 0.000 1.385 169 M HN 0.158 nan 8.290 nan 0.000 0.417 170 T N -2.581 112.031 114.554 0.096 0.000 3.148 170 T HA 0.049 4.399 4.350 0.001 0.000 0.253 170 T C 0.424 175.189 174.700 0.108 0.000 1.134 170 T CA -0.041 62.103 62.100 0.074 0.000 1.051 170 T CB -0.245 68.648 68.868 0.042 0.000 0.959 170 T HN 0.374 nan 8.240 nan 0.000 0.525 171 E N 1.371 121.681 120.200 0.183 0.000 2.227 171 E HA 0.392 4.743 4.350 0.001 0.000 0.282 171 E C -0.728 176.007 176.600 0.225 0.000 1.015 171 E CA -0.722 55.799 56.400 0.202 0.000 0.823 171 E CB 1.262 31.081 29.700 0.199 0.000 1.081 171 E HN 0.048 nan 8.360 nan 0.000 0.396 172 V N 4.731 124.717 119.914 0.120 0.000 2.585 172 V HA -0.012 4.108 4.120 0.001 0.000 0.296 172 V C 0.127 176.234 176.094 0.021 0.000 1.035 172 V CA -0.241 62.065 62.300 0.010 0.000 1.084 172 V CB 1.120 32.914 31.823 -0.048 0.000 0.953 172 V HN 0.494 nan 8.190 nan 0.000 0.483 173 V N 7.811 127.642 119.914 -0.137 0.000 2.470 173 V HA 0.381 4.501 4.120 0.001 0.000 0.276 173 V C 0.473 176.526 176.094 -0.068 0.000 1.040 173 V CA -0.040 62.140 62.300 -0.201 0.000 1.008 173 V CB 0.378 31.945 31.823 -0.428 0.000 0.990 173 V HN 0.870 nan 8.190 nan 0.000 0.477 174 R N 2.946 123.475 120.500 0.049 0.000 2.799 174 R HA 0.574 4.914 4.340 0.001 0.000 0.270 174 R C -0.684 175.698 176.300 0.136 0.000 1.010 174 R CA -1.308 54.866 56.100 0.123 0.000 0.916 174 R CB 2.038 32.416 30.300 0.130 0.000 1.228 174 R HN 0.592 nan 8.270 nan 0.000 0.469 175 R N 0.981 121.569 120.500 0.148 0.000 2.570 175 R HA 0.054 4.394 4.340 0.001 0.000 0.277 175 R C 0.114 176.499 176.300 0.142 0.000 1.039 175 R CA -0.054 56.130 56.100 0.141 0.000 1.065 175 R CB 0.147 30.519 30.300 0.121 0.000 0.964 175 R HN 0.766 nan 8.270 nan 0.000 0.428 176 C N 4.442 123.842 119.300 0.167 0.000 2.705 176 C HA 0.368 4.828 4.460 0.001 0.000 0.382 176 C C -1.218 173.841 174.990 0.115 0.000 1.322 176 C CA -1.318 57.785 59.018 0.142 0.000 2.290 176 C CB 0.484 28.324 27.740 0.166 0.000 2.650 176 C HN 0.742 nan 8.230 nan 0.000 0.695 177 P HA -0.100 nan 4.420 nan 0.000 0.219 177 P C 1.406 178.740 177.300 0.057 0.000 1.150 177 P CA 1.909 65.047 63.100 0.063 0.000 0.814 177 P CB -0.316 31.415 31.700 0.053 0.000 0.787 178 H N -0.237 118.803 119.070 -0.050 0.000 2.270 178 H HA -0.139 4.417 4.556 0.000 0.000 0.299 178 H C 1.733 176.984 175.328 -0.128 0.000 1.077 178 H CA 1.999 57.970 56.048 -0.128 0.000 1.294 178 H CB -0.985 28.627 29.762 -0.250 0.000 1.371 178 H HN 0.210 nan 8.280 nan 0.000 0.491 179 H N -0.586 118.400 119.070 -0.140 0.000 2.524 179 H HA -0.005 4.552 4.556 0.000 0.000 0.282 179 H C 2.197 177.457 175.328 -0.113 0.000 1.016 179 H CA 0.854 56.785 56.048 -0.195 0.000 1.270 179 H CB 0.269 30.009 29.762 -0.036 0.000 1.394 179 H HN 0.544 nan 8.280 nan 0.000 0.568 180 E N 1.308 121.530 120.200 0.036 0.000 2.072 180 E HA -0.183 4.167 4.350 0.001 0.000 0.190 180 E C 2.272 178.857 176.600 -0.024 0.000 0.982 180 E CA 0.473 56.883 56.400 0.017 0.000 0.803 180 E CB 0.154 29.874 29.700 0.034 0.000 0.755 180 E HN 0.381 nan 8.360 nan 0.000 0.453 181 R N 0.378 120.849 120.500 -0.048 0.000 2.070 181 R HA -0.134 4.206 4.340 0.001 0.000 0.233 181 R C 2.341 178.604 176.300 -0.061 0.000 1.137 181 R CA 1.961 58.034 56.100 -0.045 0.000 0.945 181 R CB -0.420 29.861 30.300 -0.032 0.000 0.845 181 R HN 0.418 nan 8.270 nan 0.000 0.430 182 C N 0.081 119.313 119.300 -0.114 0.000 2.525 182 C HA 0.396 4.857 4.460 0.001 0.000 0.313 182 C C 1.719 176.672 174.990 -0.062 0.000 1.311 182 C CA -0.976 57.989 59.018 -0.090 0.000 1.725 182 C CB -1.007 26.655 27.740 -0.130 0.000 1.926 182 C HN 0.468 nan 8.230 nan 0.000 0.595 183 S N 1.329 117.000 115.700 -0.049 0.000 2.962 183 S HA 0.006 4.476 4.470 0.001 0.000 0.273 183 S C 0.363 174.943 174.600 -0.034 0.000 1.526 183 S CA 1.129 59.310 58.200 -0.033 0.000 1.825 183 S CB -0.044 63.135 63.200 -0.036 0.000 0.517 183 S HN 0.777 nan 8.310 nan 0.000 0.345 189 A N 2.135 124.643 122.820 -0.520 0.000 2.409 189 A HA 0.647 4.967 4.320 0.001 0.000 0.267 189 A C -2.117 175.068 177.584 -0.666 0.000 1.127 189 A CA -0.742 50.612 52.037 -1.138 0.000 0.795 189 A CB -0.728 17.702 19.000 -0.950 0.000 1.061 189 A HN 0.504 nan 8.150 nan 0.000 0.502 190 P HA 0.146 nan 4.420 nan 0.000 0.269 190 P C -1.976 175.174 177.300 -0.250 0.000 1.209 190 P CA -1.152 61.724 63.100 -0.373 0.000 0.776 190 P CB 0.212 31.717 31.700 -0.325 0.000 0.876 191 P HA -0.087 nan 4.420 nan 0.000 0.233 191 P C 0.699 177.991 177.300 -0.013 0.000 1.167 191 P CA 1.153 64.211 63.100 -0.071 0.000 0.770 191 P CB 0.232 31.903 31.700 -0.048 0.000 0.837 192 Q N -1.474 118.329 119.800 0.005 0.000 2.389 192 Q HA 0.005 4.346 4.340 0.001 0.000 0.204 192 Q C 0.859 176.884 176.000 0.042 0.000 0.944 192 Q CA 0.482 56.319 55.803 0.056 0.000 0.908 192 Q CB -0.745 28.044 28.738 0.084 0.000 1.002 192 Q HN 0.535 nan 8.270 nan 0.000 0.493 193 H N 0.430 119.362 119.070 -0.230 0.000 2.848 193 H HA -0.017 4.539 4.556 0.001 0.000 0.317 193 H C 0.838 176.172 175.328 0.010 0.000 1.046 193 H CA -0.382 55.584 56.048 -0.137 0.000 1.470 193 H CB 1.259 30.922 29.762 -0.165 0.000 1.483 193 H HN 0.104 nan 8.280 nan 0.000 0.548 194 L N 4.960 126.270 121.223 0.144 0.000 2.017 194 L HA -0.025 4.315 4.340 0.001 0.000 0.208 194 L C 0.620 177.540 176.870 0.083 0.000 1.073 194 L CA 1.706 56.617 54.840 0.119 0.000 0.745 194 L CB 0.105 42.234 42.059 0.117 0.000 0.894 194 L HN 0.494 nan 8.230 nan 0.000 0.432 195 I N 0.650 121.263 120.570 0.072 0.000 2.336 195 I HA 0.274 4.444 4.170 0.001 0.000 0.292 195 I C 0.013 176.232 176.117 0.171 0.000 0.991 195 I CA -0.412 60.861 61.300 -0.045 0.000 1.227 195 I CB 1.066 38.994 38.000 -0.119 0.000 1.366 195 I HN 0.105 nan 8.210 nan 0.000 0.466 196 R N 4.232 124.819 120.500 0.146 0.000 2.787 196 R HA 0.735 5.076 4.340 0.001 0.000 0.271 196 R C -1.150 175.293 176.300 0.237 0.000 0.993 196 R CA -0.945 55.331 56.100 0.295 0.000 0.993 196 R CB 2.643 33.052 30.300 0.182 0.000 1.155 196 R HN 0.316 nan 8.270 nan 0.000 0.486 197 V N 2.078 122.105 119.914 0.188 0.000 2.435 197 V HA 0.216 4.337 4.120 0.001 0.000 0.290 197 V C -0.208 175.909 176.094 0.038 0.000 1.030 197 V CA -0.620 61.685 62.300 0.008 0.000 0.881 197 V CB 1.585 33.320 31.823 -0.146 0.000 0.983 197 V HN 0.708 nan 8.190 nan 0.000 0.445 198 E N 2.527 122.742 120.200 0.025 0.000 2.242 198 E HA 0.586 4.936 4.350 0.001 0.000 0.275 198 E C 0.818 177.432 176.600 0.024 0.000 1.002 198 E CA 0.045 56.466 56.400 0.036 0.000 0.841 198 E CB 1.415 31.135 29.700 0.033 0.000 1.109 198 E HN 1.017 nan 8.360 nan 0.000 0.394 199 G N 2.643 111.453 108.800 0.017 0.000 2.212 199 G HA2 -0.245 3.715 3.960 0.001 0.000 0.255 199 G HA3 -0.245 3.715 3.960 0.001 0.000 0.255 199 G C -0.434 174.459 174.900 -0.012 0.000 1.062 199 G CA -0.031 45.076 45.100 0.012 0.000 0.815 199 G HN 0.439 nan 8.290 nan 0.000 0.497 200 N N -0.905 117.782 118.700 -0.023 0.000 2.571 200 N HA 0.504 5.244 4.740 0.001 0.000 0.286 200 N C 1.363 176.852 175.510 -0.035 0.000 1.138 200 N CA 0.388 53.410 53.050 -0.047 0.000 0.859 200 N CB 0.838 39.275 38.487 -0.083 0.000 1.414 200 N HN 0.779 nan 8.380 nan 0.000 0.529 201 L N 3.248 124.452 121.223 -0.032 0.000 2.362 201 L HA 0.137 4.478 4.340 0.001 0.000 0.219 201 L C 1.742 178.595 176.870 -0.028 0.000 1.134 201 L CA 1.546 56.372 54.840 -0.022 0.000 0.807 201 L CB -0.882 41.164 42.059 -0.021 0.000 0.927 201 L HN 0.540 nan 8.230 nan 0.000 0.447 202 R N -0.581 119.893 120.500 -0.044 0.000 2.609 202 R HA 0.391 4.732 4.340 0.001 0.000 0.326 202 R C 0.275 176.535 176.300 -0.067 0.000 1.090 202 R CA -0.163 55.908 56.100 -0.047 0.000 1.072 202 R CB 0.682 30.953 30.300 -0.049 0.000 1.330 202 R HN 0.404 nan 8.270 nan 0.000 0.572 203 V N 1.409 121.275 119.914 -0.080 0.000 2.740 203 V HA 0.010 4.130 4.120 0.001 0.000 0.303 203 V C -0.280 175.715 176.094 -0.164 0.000 1.054 203 V CA 0.235 62.438 62.300 -0.162 0.000 1.106 203 V CB 1.328 33.040 31.823 -0.185 0.000 0.957 203 V HN 0.157 nan 8.190 nan 0.000 0.486 204 E N 5.035 125.093 120.200 -0.237 0.000 2.210 204 E HA 0.478 4.828 4.350 0.001 0.000 0.266 204 E C -1.613 174.819 176.600 -0.281 0.000 0.883 204 E CA -0.440 55.872 56.400 -0.146 0.000 0.761 204 E CB 1.962 31.623 29.700 -0.066 0.000 1.156 204 E HN 0.680 nan 8.360 nan 0.000 0.412 205 Y N 1.196 121.472 120.300 -0.039 0.000 2.341 205 Y HA 0.558 5.109 4.550 0.000 0.000 0.337 205 Y C 0.299 176.219 175.900 0.033 0.000 1.014 205 Y CA -0.731 57.336 58.100 -0.055 0.000 1.111 205 Y CB 1.178 39.436 38.460 -0.337 0.000 1.194 205 Y HN 0.355 nan 8.280 nan 0.000 0.462 206 L N 3.429 124.841 121.223 0.315 0.000 2.354 206 L HA 0.558 4.898 4.340 0.001 0.000 0.269 206 L C -1.293 175.786 176.870 0.347 0.000 1.005 206 L CA -0.956 54.033 54.840 0.248 0.000 0.819 206 L CB 2.098 44.245 42.059 0.145 0.000 1.311 206 L HN 0.541 nan 8.230 nan 0.000 0.423 207 D N 0.577 121.144 120.400 0.278 0.000 2.549 207 D HA 0.168 4.809 4.640 0.001 0.000 0.251 207 D C -0.738 175.680 176.300 0.196 0.000 1.153 207 D CA -0.378 53.807 54.000 0.308 0.000 0.861 207 D CB 1.774 42.773 40.800 0.332 0.000 1.207 207 D HN 0.323 nan 8.370 nan 0.000 0.543 208 D N 1.473 121.954 120.400 0.134 0.000 2.458 208 D HA -0.015 4.625 4.640 0.001 0.000 0.243 208 D C 1.257 177.577 176.300 0.034 0.000 1.146 208 D CA -0.018 54.009 54.000 0.045 0.000 0.877 208 D CB 1.010 41.795 40.800 -0.025 0.000 1.176 208 D HN 0.491 nan 8.370 nan 0.000 0.461 209 R N 3.159 123.670 120.500 0.019 0.000 2.148 209 R HA -0.057 4.283 4.340 0.001 0.000 0.223 209 R C 1.000 177.238 176.300 -0.103 0.000 1.088 209 R CA 0.572 56.705 56.100 0.054 0.000 0.985 209 R CB -0.044 30.291 30.300 0.058 0.000 0.880 209 R HN 0.300 nan 8.270 nan 0.000 0.451 210 N N 0.792 119.347 118.700 -0.240 0.000 2.278 210 N HA -0.076 4.664 4.740 0.001 0.000 0.181 210 N C 1.754 176.762 175.510 -0.836 0.000 1.023 210 N CA 2.062 54.858 53.050 -0.424 0.000 0.862 210 N CB -0.107 38.244 38.487 -0.227 0.000 1.003 210 N HN 0.461 nan 8.380 nan 0.000 0.431 211 T N -2.626 111.566 114.554 -0.603 0.000 3.057 211 T HA 0.124 4.474 4.350 0.001 0.000 0.254 211 T C 0.380 174.809 174.700 -0.452 0.000 1.094 211 T CA -0.013 61.781 62.100 -0.509 0.000 1.088 211 T CB -0.139 68.600 68.868 -0.216 0.000 0.934 211 T HN 0.077 nan 8.240 nan 0.000 0.497 212 F N 0.404 120.341 119.950 -0.021 0.000 2.794 212 F HA -0.172 4.356 4.527 0.000 0.000 0.335 212 F C 0.547 176.269 175.800 -0.129 0.000 0.653 212 F CA -0.318 57.662 58.000 -0.034 0.000 1.266 212 F CB -2.415 36.562 39.000 -0.038 0.000 1.666 212 F HN 0.266 nan 8.300 nan 0.000 0.314 213 R N 0.370 120.857 120.500 -0.021 0.000 2.539 213 R HA 0.382 4.722 4.340 0.001 0.000 0.275 213 R C 0.217 176.485 176.300 -0.053 0.000 1.077 213 R CA -0.308 55.718 56.100 -0.124 0.000 1.097 213 R CB 0.444 30.692 30.300 -0.086 0.000 1.018 213 R HN 0.388 nan 8.270 nan 0.000 0.483 214 H N -0.113 118.891 119.070 -0.109 0.000 2.481 214 H HA 0.282 4.838 4.556 0.001 0.000 0.339 214 H C 0.054 175.340 175.328 -0.071 0.000 1.131 214 H CA -0.512 55.397 56.048 -0.231 0.000 1.301 214 H CB 1.478 30.827 29.762 -0.688 0.000 1.476 214 H HN 0.656 nan 8.280 nan 0.000 0.529 215 S N 1.419 117.249 115.700 0.217 0.000 2.596 215 S HA 0.493 4.964 4.470 0.001 0.000 0.270 215 S C -1.375 173.351 174.600 0.211 0.000 1.155 215 S CA -0.939 57.355 58.200 0.158 0.000 0.827 215 S CB 1.849 65.098 63.200 0.082 0.000 1.130 215 S HN 0.441 nan 8.310 nan 0.000 0.467 216 V N 1.280 121.253 119.914 0.099 0.000 2.656 216 V HA 0.864 4.984 4.120 0.001 0.000 0.307 216 V C -1.483 174.571 176.094 -0.066 0.000 1.051 216 V CA -0.473 61.772 62.300 -0.091 0.000 0.893 216 V CB 1.593 33.323 31.823 -0.155 0.000 0.999 216 V HN 1.015 nan 8.190 nan 0.000 0.426 217 V N 6.496 126.321 119.914 -0.149 0.000 2.709 217 V HA 0.752 4.873 4.120 0.001 0.000 0.308 217 V C -0.382 175.652 176.094 -0.101 0.000 1.062 217 V CA -0.334 61.924 62.300 -0.069 0.000 0.901 217 V CB 1.931 33.725 31.823 -0.048 0.000 1.003 217 V HN 1.045 nan 8.190 nan 0.000 0.425 218 V N 2.336 122.216 119.914 -0.057 0.000 3.040 218 V HA 0.803 4.923 4.120 0.001 0.000 0.312 218 V C -2.959 173.110 176.094 -0.042 0.000 1.115 218 V CA -2.893 59.363 62.300 -0.072 0.000 0.998 218 V CB 2.179 33.943 31.823 -0.098 0.000 1.042 218 V HN 0.658 nan 8.190 nan 0.000 0.433 219 P HA 0.209 nan 4.420 nan 0.000 0.271 219 P C -1.180 176.106 177.300 -0.023 0.000 1.218 219 P CA 0.051 63.133 63.100 -0.030 0.000 0.780 219 P CB 0.099 31.770 31.700 -0.048 0.000 0.901 220 Y N 1.131 121.381 120.300 -0.084 0.000 2.544 220 Y HA 0.314 4.865 4.550 0.001 0.000 0.330 220 Y C 0.526 176.378 175.900 -0.080 0.000 1.136 220 Y CA 0.292 58.340 58.100 -0.086 0.000 1.417 220 Y CB -0.450 37.941 38.460 -0.114 0.000 1.229 220 Y HN 0.432 nan 8.280 nan 0.000 0.532 221 E N 7.550 127.240 120.200 -0.850 0.000 2.158 221 E HA 0.500 4.851 4.350 0.001 0.000 0.271 221 E C -3.093 173.004 176.600 -0.838 0.000 0.911 221 E CA -2.573 53.451 56.400 -0.628 0.000 0.767 221 E CB 0.751 30.249 29.700 -0.337 0.000 1.120 221 E HN 0.509 nan 8.360 nan 0.000 0.405 222 P HA 0.294 nan 4.420 nan 0.000 0.272 222 P C -2.414 174.758 177.300 -0.213 0.000 1.223 222 P CA -1.244 61.711 63.100 -0.243 0.000 0.784 222 P CB 0.053 31.739 31.700 -0.023 0.000 0.923 223 P HA 0.091 nan 4.420 nan 0.000 0.265 223 P C 0.138 177.364 177.300 -0.124 0.000 1.187 223 P CA 0.556 63.558 63.100 -0.163 0.000 0.766 223 P CB -0.282 31.321 31.700 -0.161 0.000 0.820 224 E N 1.405 121.533 120.200 -0.121 0.000 3.048 224 E HA 0.059 4.410 4.350 0.001 0.000 0.280 224 E C 0.833 177.392 176.600 -0.069 0.000 0.905 224 E CA 0.514 56.861 56.400 -0.089 0.000 0.977 224 E CB -1.094 28.556 29.700 -0.084 0.000 0.954 224 E HN 0.658 nan 8.360 nan 0.000 0.500 225 V N 1.884 121.765 119.914 -0.054 0.000 2.596 225 V HA 0.421 4.541 4.120 0.001 0.000 0.260 225 V C 1.480 177.552 176.094 -0.036 0.000 0.968 225 V CA 1.502 63.778 62.300 -0.040 0.000 1.172 225 V CB -1.179 30.625 31.823 -0.031 0.000 1.014 225 V HN 2.299 nan 8.190 nan 0.000 0.468 226 G N 3.645 112.422 108.800 -0.038 0.000 2.788 226 G HA2 0.253 4.213 3.960 0.001 0.000 0.249 226 G HA3 0.253 4.213 3.960 0.001 0.000 0.249 226 G C -0.239 174.631 174.900 -0.050 0.000 1.008 226 G CA 0.187 45.264 45.100 -0.037 0.000 1.220 226 G HN 1.980 nan 8.290 nan 0.000 0.506 227 S N -0.405 115.253 115.700 -0.070 0.000 2.636 227 S HA 0.774 5.244 4.470 0.001 0.000 0.268 227 S C 0.562 175.074 174.600 -0.147 0.000 1.159 227 S CA 0.398 58.536 58.200 -0.103 0.000 0.815 227 S CB 1.244 64.371 63.200 -0.123 0.000 1.130 227 S HN 1.420 nan 8.310 nan 0.000 0.471 228 D N -0.865 119.393 120.400 -0.236 0.000 2.433 228 D HA 0.510 5.150 4.640 0.001 0.000 0.211 228 D C 0.412 176.269 176.300 -0.738 0.000 1.114 228 D CA 0.671 54.449 54.000 -0.370 0.000 0.837 228 D CB -0.203 40.430 40.800 -0.278 0.000 0.984 228 D HN 1.009 nan 8.370 nan 0.000 0.505 229 C N -1.941 116.970 119.300 -0.649 0.000 3.292 229 C HA 0.841 5.301 4.460 0.001 0.000 0.338 229 C C -0.278 174.466 174.990 -0.410 0.000 1.323 229 C CA -0.008 58.550 59.018 -0.766 0.000 1.232 229 C CB 1.345 28.120 27.740 -1.608 0.000 1.517 229 C HN 0.459 nan 8.230 nan 0.000 0.470 230 T N -0.078 114.299 114.554 -0.295 0.000 2.912 230 T HA 0.799 5.149 4.350 0.001 0.000 0.288 230 T C -0.508 174.064 174.700 -0.213 0.000 1.030 230 T CA -0.087 61.868 62.100 -0.242 0.000 1.020 230 T CB 1.790 70.494 68.868 -0.273 0.000 1.056 230 T HN 1.065 nan 8.240 nan 0.000 0.480 231 T N 2.963 117.371 114.554 -0.243 0.000 2.829 231 T HA 0.644 4.995 4.350 0.001 0.000 0.280 231 T C -0.525 173.938 174.700 -0.395 0.000 0.999 231 T CA -0.530 61.397 62.100 -0.289 0.000 0.983 231 T CB 0.667 69.353 68.868 -0.302 0.000 0.968 231 T HN 0.620 nan 8.240 nan 0.000 0.446 232 I N 2.001 122.338 120.570 -0.387 0.000 2.530 232 I HA 0.342 4.512 4.170 0.001 0.000 0.297 232 I C -0.375 175.407 176.117 -0.558 0.000 1.011 232 I CA -0.912 60.093 61.300 -0.492 0.000 1.107 232 I CB 1.828 39.537 38.000 -0.484 0.000 1.285 232 I HN 0.684 nan 8.210 nan 0.000 0.436 233 H N 5.224 124.111 119.070 -0.304 0.000 2.818 233 H HA 0.315 4.872 4.556 0.001 0.000 0.269 233 H C -1.134 174.078 175.328 -0.194 0.000 1.277 233 H CA -0.374 55.571 56.048 -0.172 0.000 1.290 233 H CB 0.239 29.949 29.762 -0.086 0.000 1.479 233 H HN 0.339 nan 8.280 nan 0.000 0.507 234 Y N 1.432 121.824 120.300 0.153 0.000 2.316 234 Y HA 0.178 4.728 4.550 0.001 0.000 0.324 234 Y C 0.710 176.644 175.900 0.056 0.000 1.267 234 Y CA -0.292 57.845 58.100 0.062 0.000 1.311 234 Y CB 0.829 39.317 38.460 0.047 0.000 1.267 234 Y HN 0.575 nan 8.280 nan 0.000 0.516 235 N N 0.720 119.495 118.700 0.124 0.000 2.249 235 N HA 0.282 5.022 4.740 0.001 0.000 0.296 235 N C -2.010 173.459 175.510 -0.068 0.000 1.051 235 N CA -0.715 52.395 53.050 0.100 0.000 0.815 235 N CB 1.477 40.015 38.487 0.085 0.000 1.487 235 N HN 0.432 nan 8.380 nan 0.000 0.475 236 Y N 1.985 122.361 120.300 0.128 0.000 2.331 236 Y HA 0.296 4.846 4.550 0.000 0.000 0.338 236 Y C 0.967 176.885 175.900 0.029 0.000 0.992 236 Y CA -0.676 57.474 58.100 0.083 0.000 1.121 236 Y CB 1.284 39.786 38.460 0.071 0.000 1.184 236 Y HN 0.428 nan 8.280 nan 0.000 0.469 237 M N 1.569 121.237 119.600 0.112 0.000 2.431 237 M HA 0.197 4.677 4.480 0.001 0.000 0.237 237 M C -0.569 175.650 176.300 -0.135 0.000 1.130 237 M CA 0.190 55.487 55.300 -0.005 0.000 1.002 237 M CB -0.653 31.947 32.600 -0.000 0.000 1.524 237 M HN 0.484 nan 8.290 nan 0.000 0.482 238 C N 0.499 119.777 119.300 -0.038 0.000 2.712 238 C HA 0.424 4.885 4.460 0.001 0.000 0.308 238 C C 0.408 175.413 174.990 0.024 0.000 1.201 238 C CA -1.297 57.693 59.018 -0.048 0.000 1.554 238 C CB 1.640 29.447 27.740 0.111 0.000 2.117 238 C HN 0.467 nan 8.230 nan 0.000 0.480 239 N N 0.801 119.532 118.700 0.051 0.000 2.479 239 N HA 0.070 4.811 4.740 0.001 0.000 0.257 239 N C 0.986 176.537 175.510 0.070 0.000 1.232 239 N CA -0.076 53.015 53.050 0.068 0.000 0.920 239 N CB 0.651 39.196 38.487 0.097 0.000 1.105 239 N HN 0.645 nan 8.380 nan 0.000 0.444 240 S N 0.132 115.855 115.700 0.037 0.000 2.420 240 S HA -0.170 4.301 4.470 0.001 0.000 0.237 240 S C 1.665 176.296 174.600 0.053 0.000 1.023 240 S CA 1.346 59.568 58.200 0.036 0.000 0.991 240 S CB -0.230 62.972 63.200 0.003 0.000 0.792 240 S HN 0.755 nan 8.310 nan 0.000 0.488 241 S N -0.457 115.277 115.700 0.056 0.000 2.603 241 S HA 0.120 4.590 4.470 0.001 0.000 0.220 241 S C 0.594 175.231 174.600 0.062 0.000 0.967 241 S CA -0.367 57.862 58.200 0.049 0.000 0.920 241 S CB -0.807 62.421 63.200 0.046 0.000 0.773 241 S HN 0.381 nan 8.310 nan 0.000 0.529 242 C N 3.659 123.017 119.300 0.096 0.000 2.633 242 C HA 0.252 4.712 4.460 0.001 0.000 0.415 242 C C 0.887 175.923 174.990 0.076 0.000 1.393 242 C CA -0.529 58.561 59.018 0.121 0.000 1.700 242 C CB -1.199 26.665 27.740 0.206 0.000 2.541 242 C HN 0.728 nan 8.230 nan 0.000 0.603 243 M N 4.372 124.001 119.600 0.048 0.000 2.239 243 M HA 0.364 4.845 4.480 0.001 0.000 0.348 243 M C 1.255 177.577 176.300 0.036 0.000 1.239 243 M CA 1.724 57.039 55.300 0.024 0.000 1.114 243 M CB 0.236 32.838 32.600 0.003 0.000 1.641 243 M HN 1.031 nan 8.290 nan 0.000 0.453 244 G N 2.950 111.765 108.800 0.026 0.000 2.189 244 G HA2 -0.247 3.713 3.960 0.001 0.000 0.267 244 G HA3 -0.247 3.713 3.960 0.001 0.000 0.267 244 G C 0.195 175.133 174.900 0.063 0.000 0.975 244 G CA 0.431 45.552 45.100 0.036 0.000 0.644 244 G HN 1.158 nan 8.290 nan 0.000 0.537 245 G N -0.988 107.862 108.800 0.083 0.000 3.306 245 G HA2 0.535 4.495 3.960 0.001 0.000 0.202 245 G HA3 0.535 4.495 3.960 0.001 0.000 0.202 245 G C 1.345 176.322 174.900 0.129 0.000 1.673 245 G CA 0.390 45.561 45.100 0.119 0.000 0.776 245 G HN 0.249 nan 8.290 nan 0.000 0.740 246 M N 0.254 119.951 119.600 0.162 0.000 2.267 246 M HA 0.001 4.481 4.480 0.001 0.000 0.263 246 M C 1.109 177.436 176.300 0.045 0.000 1.063 246 M CA 1.061 56.483 55.300 0.204 0.000 1.090 246 M CB -0.386 32.334 32.600 0.201 0.000 1.392 246 M HN 0.609 nan 8.290 nan 0.000 0.422 247 N N 1.117 119.831 118.700 0.023 0.000 2.727 247 N HA -0.240 4.500 4.740 0.001 0.000 0.249 247 N C -0.602 174.878 175.510 -0.050 0.000 1.048 247 N CA 0.461 53.494 53.050 -0.029 0.000 0.714 247 N CB -0.308 38.130 38.487 -0.082 0.000 0.959 247 N HN 0.510 nan 8.380 nan 0.000 0.544 248 R N -2.902 117.592 120.500 -0.012 0.000 3.954 248 R HA -0.194 4.147 4.340 0.001 0.000 0.422 248 R C -0.561 175.723 176.300 -0.026 0.000 1.091 248 R CA 1.517 57.610 56.100 -0.011 0.000 1.168 248 R CB -1.393 28.899 30.300 -0.012 0.000 1.752 248 R HN 0.437 nan 8.270 nan 0.000 0.547 249 R N 1.481 121.948 120.500 -0.055 0.000 2.298 249 R HA 0.238 4.578 4.340 0.001 0.000 0.310 249 R C -2.297 174.059 176.300 0.094 0.000 1.068 249 R CA -1.727 54.341 56.100 -0.054 0.000 0.957 249 R CB 0.508 30.600 30.300 -0.348 0.000 1.003 249 R HN -0.125 nan 8.270 nan 0.000 0.454 250 P HA 0.023 nan 4.420 nan 0.000 0.269 250 P C -0.459 176.891 177.300 0.082 0.000 1.209 250 P CA 0.046 63.170 63.100 0.039 0.000 0.776 250 P CB 0.564 32.269 31.700 0.007 0.000 0.876 251 I N -0.918 119.636 120.570 -0.025 0.000 2.957 251 I HA 0.572 4.742 4.170 0.001 0.000 0.310 251 I C -0.998 175.040 176.117 -0.133 0.000 1.063 251 I CA -1.276 59.968 61.300 -0.093 0.000 1.033 251 I CB 1.701 39.591 38.000 -0.184 0.000 1.230 251 I HN 0.017 nan 8.210 nan 0.000 0.447 252 L N 2.261 123.393 121.223 -0.152 0.000 2.334 252 L HA 0.533 4.873 4.340 0.001 0.000 0.276 252 L C -0.316 176.382 176.870 -0.285 0.000 1.014 252 L CA -0.555 54.165 54.840 -0.200 0.000 0.815 252 L CB 1.969 43.949 42.059 -0.132 0.000 1.268 252 L HN 0.676 nan 8.230 nan 0.000 0.428 253 T N 3.646 117.892 114.554 -0.514 0.000 2.795 253 T HA 0.570 4.920 4.350 0.001 0.000 0.282 253 T C -0.081 174.329 174.700 -0.484 0.000 0.980 253 T CA -0.231 61.545 62.100 -0.539 0.000 1.012 253 T CB 1.041 69.385 68.868 -0.874 0.000 0.936 253 T HN 0.267 nan 8.240 nan 0.000 0.457 254 I N 4.472 124.902 120.570 -0.234 0.000 2.339 254 I HA 0.388 4.559 4.170 0.001 0.000 0.290 254 I C -0.396 175.713 176.117 -0.013 0.000 0.994 254 I CA -0.843 60.403 61.300 -0.089 0.000 1.191 254 I CB 1.181 39.154 38.000 -0.046 0.000 1.343 254 I HN 0.332 nan 8.210 nan 0.000 0.458 255 I N 5.739 126.379 120.570 0.118 0.000 2.339 255 I HA 0.334 4.504 4.170 0.001 0.000 0.290 255 I C 0.329 176.620 176.117 0.290 0.000 0.994 255 I CA -0.275 61.161 61.300 0.226 0.000 1.191 255 I CB 1.444 39.681 38.000 0.395 0.000 1.343 255 I HN 0.555 nan 8.210 nan 0.000 0.458 256 T N 4.140 118.784 114.554 0.150 0.000 2.887 256 T HA 0.681 5.031 4.350 0.001 0.000 0.288 256 T C -0.671 173.946 174.700 -0.139 0.000 1.021 256 T CA -0.794 61.335 62.100 0.048 0.000 1.000 256 T CB 2.406 71.290 68.868 0.026 0.000 1.034 256 T HN 0.276 nan 8.240 nan 0.000 0.467 257 L N 1.644 122.625 121.223 -0.403 0.000 2.296 257 L HA 0.663 5.004 4.340 0.001 0.000 0.286 257 L C -0.543 176.144 176.870 -0.305 0.000 1.023 257 L CA -0.163 54.363 54.840 -0.522 0.000 0.812 257 L CB 1.034 42.460 42.059 -1.055 0.000 1.223 257 L HN 0.867 nan 8.230 nan 0.000 0.421 258 E N 2.137 122.206 120.200 -0.219 0.000 2.314 258 E HA 0.335 4.685 4.350 0.001 0.000 0.272 258 E C -1.397 175.121 176.600 -0.137 0.000 0.884 258 E CA -0.863 55.455 56.400 -0.137 0.000 0.753 258 E CB 1.761 31.411 29.700 -0.083 0.000 1.213 258 E HN 0.705 nan 8.360 nan 0.000 0.432 259 D N 0.333 120.666 120.400 -0.111 0.000 2.433 259 D HA -0.001 4.639 4.640 0.001 0.000 0.255 259 D C 1.035 177.296 176.300 -0.065 0.000 1.226 259 D CA -0.390 53.547 54.000 -0.105 0.000 1.015 259 D CB 0.565 41.316 40.800 -0.082 0.000 1.091 259 D HN 0.335 nan 8.370 nan 0.000 0.527 260 S N -0.926 114.743 115.700 -0.051 0.000 2.447 260 S HA -0.142 4.328 4.470 0.001 0.000 0.233 260 S C 1.637 176.222 174.600 -0.026 0.000 1.006 260 S CA 0.749 58.929 58.200 -0.034 0.000 0.957 260 S CB -0.658 62.526 63.200 -0.026 0.000 0.773 260 S HN 0.374 nan 8.310 nan 0.000 0.507 261 S N 0.671 116.357 115.700 -0.024 0.000 2.555 261 S HA 0.331 4.802 4.470 0.001 0.000 0.230 261 S C 1.578 176.166 174.600 -0.019 0.000 0.978 261 S CA 0.658 58.847 58.200 -0.017 0.000 0.934 261 S CB -0.407 62.786 63.200 -0.011 0.000 0.766 261 S HN 1.121 nan 8.310 nan 0.000 0.533 262 G N 1.422 110.206 108.800 -0.027 0.000 2.176 262 G HA2 -0.229 3.732 3.960 0.001 0.000 0.232 262 G HA3 -0.229 3.732 3.960 0.001 0.000 0.232 262 G C -0.169 174.712 174.900 -0.031 0.000 0.986 262 G CA -0.350 44.733 45.100 -0.028 0.000 0.643 262 G HN 0.530 nan 8.290 nan 0.000 0.522 263 N N 0.260 118.943 118.700 -0.027 0.000 2.513 263 N HA 0.434 5.174 4.740 0.001 0.000 0.268 263 N C 0.136 175.631 175.510 -0.025 0.000 1.180 263 N CA -0.469 52.569 53.050 -0.020 0.000 0.948 263 N CB 1.033 39.522 38.487 0.004 0.000 1.083 263 N HN 0.292 nan 8.380 nan 0.000 0.455 264 L N 3.775 124.982 121.223 -0.028 0.000 2.433 264 L HA 0.087 4.427 4.340 0.001 0.000 0.275 264 L C 0.214 177.135 176.870 0.086 0.000 1.128 264 L CA 0.560 55.393 54.840 -0.012 0.000 0.875 264 L CB 0.111 42.132 42.059 -0.063 0.000 1.171 264 L HN 0.662 nan 8.230 nan 0.000 0.463 265 L N 4.679 125.935 121.223 0.055 0.000 2.357 265 L HA 0.439 4.779 4.340 0.001 0.000 0.211 265 L C 1.044 178.028 176.870 0.189 0.000 1.075 265 L CA 0.432 55.344 54.840 0.121 0.000 0.830 265 L CB -0.258 41.712 42.059 -0.148 0.000 0.996 265 L HN 0.800 nan 8.230 nan 0.000 0.467 266 G N -0.114 108.726 108.800 0.067 0.000 2.698 266 G HA2 0.582 4.542 3.960 0.001 0.000 0.293 266 G HA3 0.582 4.542 3.960 0.001 0.000 0.293 266 G C -1.801 173.257 174.900 0.262 0.000 1.437 266 G CA -0.474 44.723 45.100 0.162 0.000 0.852 266 G HN -0.086 nan 8.290 nan 0.000 0.499 267 R N 0.472 121.260 120.500 0.481 0.000 2.548 267 R HA 0.518 4.859 4.340 0.001 0.000 0.280 267 R C -1.501 175.036 176.300 0.395 0.000 1.061 267 R CA -0.661 55.687 56.100 0.413 0.000 0.915 267 R CB 1.615 32.087 30.300 0.288 0.000 1.210 267 R HN 0.661 nan 8.270 nan 0.000 0.442 268 N N 0.163 119.078 118.700 0.357 0.000 2.416 268 N HA 0.449 5.189 4.740 0.001 0.000 0.276 268 N C -1.809 173.822 175.510 0.201 0.000 1.261 268 N CA -0.611 52.558 53.050 0.199 0.000 0.790 268 N CB 2.382 40.904 38.487 0.058 0.000 1.554 268 N HN 0.643 nan 8.380 nan 0.000 0.481 269 S N -0.108 115.700 115.700 0.181 0.000 2.618 269 S HA 0.851 5.322 4.470 0.001 0.000 0.277 269 S C -1.467 173.266 174.600 0.221 0.000 1.138 269 S CA -0.827 57.434 58.200 0.102 0.000 0.844 269 S CB 1.188 64.397 63.200 0.014 0.000 1.127 269 S HN 0.497 nan 8.310 nan 0.000 0.474 270 F N -1.265 118.734 119.950 0.081 0.000 2.645 270 F HA 0.764 5.291 4.527 0.001 0.000 0.310 270 F C -0.548 175.241 175.800 -0.017 0.000 1.102 270 F CA -1.083 56.951 58.000 0.056 0.000 0.952 270 F CB 1.036 40.100 39.000 0.107 0.000 1.326 270 F HN 0.804 nan 8.300 nan 0.000 0.456 271 E N 1.235 121.477 120.200 0.071 0.000 2.349 271 E HA 0.631 4.981 4.350 0.001 0.000 0.265 271 E C -1.577 174.965 176.600 -0.096 0.000 1.064 271 E CA -0.680 55.672 56.400 -0.079 0.000 0.886 271 E CB 1.599 31.239 29.700 -0.099 0.000 1.036 271 E HN 0.611 nan 8.360 nan 0.000 0.413 272 V N 3.999 123.789 119.914 -0.206 0.000 2.656 272 V HA 0.454 4.574 4.120 0.001 0.000 0.307 272 V C -0.458 175.424 176.094 -0.353 0.000 1.051 272 V CA -0.807 61.322 62.300 -0.285 0.000 0.893 272 V CB 1.803 33.394 31.823 -0.387 0.000 0.999 272 V HN 0.687 nan 8.190 nan 0.000 0.426 273 R N 3.006 123.238 120.500 -0.447 0.000 2.451 273 R HA 0.693 5.033 4.340 0.001 0.000 0.307 273 R C -1.845 174.341 176.300 -0.190 0.000 0.965 273 R CA -0.392 55.525 56.100 -0.306 0.000 0.865 273 R CB 1.871 31.959 30.300 -0.352 0.000 1.174 273 R HN 0.551 nan 8.270 nan 0.000 0.455 274 V N 5.470 125.306 119.914 -0.131 0.000 2.364 274 V HA 0.384 4.504 4.120 0.001 0.000 0.272 274 V C 0.178 176.279 176.094 0.013 0.000 1.036 274 V CA -0.430 61.831 62.300 -0.064 0.000 0.880 274 V CB 0.443 32.236 31.823 -0.050 0.000 0.991 274 V HN 0.972 nan 8.190 nan 0.000 0.460 275 C N 2.480 121.812 119.300 0.053 0.000 3.291 275 C HA 0.869 5.329 4.460 0.001 0.000 0.316 275 C C 1.408 176.442 174.990 0.073 0.000 1.391 275 C CA -0.237 58.823 59.018 0.071 0.000 1.394 275 C CB 1.318 29.116 27.740 0.097 0.000 1.744 275 C HN 0.838 nan 8.230 nan 0.000 0.461 276 A N -0.734 122.126 122.820 0.066 0.000 1.930 276 A HA 0.109 4.430 4.320 0.001 0.000 0.217 276 A C 1.008 178.625 177.584 0.055 0.000 1.175 276 A CA 1.656 53.729 52.037 0.059 0.000 0.627 276 A CB -0.646 18.385 19.000 0.052 0.000 0.815 276 A HN 1.061 nan 8.150 nan 0.000 0.443 277 C N -0.245 119.087 119.300 0.054 0.000 2.955 277 C HA 0.401 4.861 4.460 0.001 0.000 0.262 277 C C -1.674 173.338 174.990 0.036 0.000 1.279 277 C CA -0.886 58.154 59.018 0.037 0.000 1.615 277 C CB 0.157 27.909 27.740 0.020 0.000 1.755 277 C HN 0.379 nan 8.230 nan 0.000 0.452 278 P HA -0.111 nan 4.420 nan 0.000 0.217 278 P C 1.700 178.951 177.300 -0.081 0.000 1.148 278 P CA 1.703 64.846 63.100 0.071 0.000 0.828 278 P CB 0.220 31.993 31.700 0.121 0.000 0.783 279 G N -0.296 108.464 108.800 -0.067 0.000 2.394 279 G HA2 -0.228 3.732 3.960 0.001 0.000 0.215 279 G HA3 -0.228 3.732 3.960 0.001 0.000 0.215 279 G C 1.719 176.532 174.900 -0.146 0.000 1.165 279 G CA 0.473 45.506 45.100 -0.111 0.000 0.784 279 G HN 0.208 nan 8.290 nan 0.000 0.535 280 R N 0.410 120.853 120.500 -0.094 0.000 2.073 280 R HA -0.090 4.250 4.340 0.001 0.000 0.234 280 R C 1.811 178.032 176.300 -0.132 0.000 1.134 280 R CA 1.901 57.950 56.100 -0.085 0.000 0.952 280 R CB -0.245 30.031 30.300 -0.040 0.000 0.850 280 R HN 0.179 nan 8.270 nan 0.000 0.433 281 D N -0.359 119.954 120.400 -0.145 0.000 2.194 281 D HA -0.118 4.522 4.640 0.001 0.000 0.204 281 D C 1.873 177.900 176.300 -0.456 0.000 0.964 281 D CA 0.795 54.715 54.000 -0.134 0.000 0.846 281 D CB -0.188 40.665 40.800 0.088 0.000 0.962 281 D HN 0.295 nan 8.370 nan 0.000 0.490 282 R N 0.870 120.830 120.500 -0.899 0.000 2.075 282 R HA 0.003 4.343 4.340 0.001 0.000 0.232 282 R C 2.094 178.081 176.300 -0.522 0.000 1.126 282 R CA 0.844 56.144 56.100 -1.334 0.000 0.963 282 R CB 0.144 29.769 30.300 -1.125 0.000 0.858 282 R HN 0.029 nan 8.270 nan 0.000 0.435 283 R N -0.419 119.882 120.500 -0.332 0.000 2.075 283 R HA -0.057 4.283 4.340 0.001 0.000 0.232 283 R C 2.250 178.470 176.300 -0.135 0.000 1.126 283 R CA 1.944 57.932 56.100 -0.186 0.000 0.963 283 R CB -0.396 29.824 30.300 -0.133 0.000 0.858 283 R HN 0.273 nan 8.270 nan 0.000 0.435 284 T N 1.017 115.496 114.554 -0.124 0.000 2.684 284 T HA -0.166 4.185 4.350 0.001 0.000 0.267 284 T C 1.546 176.219 174.700 -0.046 0.000 1.036 284 T CA 1.473 63.532 62.100 -0.068 0.000 1.148 284 T CB -0.115 68.728 68.868 -0.041 0.000 0.863 284 T HN 0.388 nan 8.240 nan 0.000 0.436 285 E N 0.530 120.700 120.200 -0.049 0.000 2.150 285 E HA -0.106 4.244 4.350 0.001 0.000 0.193 285 E C 2.347 178.944 176.600 -0.004 0.000 0.985 285 E CA 0.823 57.234 56.400 0.019 0.000 0.814 285 E CB -0.038 29.752 29.700 0.150 0.000 0.752 285 E HN 0.591 nan 8.360 nan 0.000 0.466 286 E N 0.343 120.513 120.200 -0.050 0.000 2.072 286 E HA -0.175 4.176 4.350 0.001 0.000 0.191 286 E C 2.189 178.769 176.600 -0.032 0.000 0.985 286 E CA 1.179 57.554 56.400 -0.042 0.000 0.801 286 E CB 0.081 29.738 29.700 -0.072 0.000 0.750 286 E HN 0.091 nan 8.360 nan 0.000 0.452 287 E N 1.347 121.524 120.200 -0.039 0.000 2.072 287 E HA -0.216 4.134 4.350 0.001 0.000 0.191 287 E C 1.741 178.331 176.600 -0.016 0.000 0.985 287 E CA 1.467 57.850 56.400 -0.028 0.000 0.801 287 E CB -0.581 29.101 29.700 -0.031 0.000 0.750 287 E HN 0.303 nan 8.360 nan 0.000 0.452 288 N N 0.400 119.093 118.700 -0.011 0.000 2.137 288 N HA -0.151 4.589 4.740 0.001 0.000 0.190 288 N C 1.894 177.403 175.510 -0.001 0.000 1.017 288 N CA 1.809 54.858 53.050 -0.002 0.000 0.859 288 N CB -0.703 37.788 38.487 0.007 0.000 1.002 288 N HN 0.437 nan 8.380 nan 0.000 0.428 289 L N 0.720 121.942 121.223 -0.001 0.000 2.046 289 L HA -0.069 4.271 4.340 0.001 0.000 0.208 289 L C 2.371 179.239 176.870 -0.004 0.000 1.077 289 L CA 1.462 56.302 54.840 -0.001 0.000 0.747 289 L CB -0.826 41.232 42.059 -0.002 0.000 0.896 289 L HN -0.017 nan 8.230 nan 0.000 0.432 290 R N -0.568 119.927 120.500 -0.008 0.000 2.075 290 R HA -0.081 4.259 4.340 0.001 0.000 0.232 290 R C 2.549 178.845 176.300 -0.007 0.000 1.126 290 R CA 1.481 57.576 56.100 -0.009 0.000 0.963 290 R CB -1.298 28.995 30.300 -0.012 0.000 0.858 290 R HN 0.535 nan 8.270 nan 0.000 0.435 291 K N 0.032 120.428 120.400 -0.006 0.000 2.116 291 K HA 0.080 4.400 4.320 0.001 0.000 0.203 291 K C 1.119 177.717 176.600 -0.003 0.000 1.052 291 K CA 0.909 57.193 56.287 -0.005 0.000 0.952 291 K CB 0.118 32.615 32.500 -0.006 0.000 0.729 291 K HN 0.414 nan 8.250 nan 0.000 0.446 292 K N 0.000 120.399 120.400 -0.001 0.000 2.780 292 K HA 0.000 4.320 4.320 0.001 0.000 0.191 292 K CA 0.000 56.287 56.287 0.000 0.000 0.838 292 K CB 0.000 32.501 32.500 0.002 0.000 1.064 292 K HN 0.000 nan 8.250 nan 0.000 0.543