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 3fp9_1_C DATA FIRST_RESID 98 DATA SEQUENCE PSGYGVLLAT HDDDTVDVFT SGRKMRLTCS PNIDAASLKK GQTVRLNEAL DATA SEQUENCE TVVEAGTFEA VGEISTLREI LADGHRALVV GHADEERVVW LADPLIAEDL DATA SEQUENCE PDXXXXXXXX XTRPRKLRPG DSLLVDTKAG YAFERIPKAE VEDLVLEELV 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 98 P HA 0.000 nan 4.420 nan 0.000 0.216 98 P C 0.000 177.269 177.300 -0.052 0.000 1.155 98 P CA 0.000 63.083 63.100 -0.028 0.000 0.800 98 P CB 0.000 31.691 31.700 -0.015 0.000 0.726 99 S N -0.621 115.031 115.700 -0.080 0.000 2.638 99 S HA 0.935 5.379 4.470 -0.043 0.000 0.302 99 S C 0.173 174.672 174.600 -0.169 0.000 1.096 99 S CA -0.361 57.753 58.200 -0.143 0.000 0.953 99 S CB 2.198 65.272 63.200 -0.211 0.000 1.107 99 S HN 0.852 nan 8.310 nan 0.000 0.503 100 G N -0.700 107.980 108.800 -0.200 0.000 2.820 100 G HA2 0.709 4.644 3.960 -0.043 0.000 0.291 100 G HA3 0.709 4.644 3.960 -0.043 0.000 0.291 100 G C -1.822 172.886 174.900 -0.319 0.000 1.323 100 G CA -0.800 44.221 45.100 -0.133 0.000 1.055 100 G HN 0.574 nan 8.290 nan 0.000 0.520 101 Y N -1.925 118.363 120.300 -0.019 0.000 2.605 101 Y HA 0.694 5.233 4.550 -0.017 0.000 0.343 101 Y C 0.689 176.585 175.900 -0.007 0.000 1.036 101 Y CA -0.081 58.007 58.100 -0.021 0.000 1.065 101 Y CB 2.690 41.134 38.460 -0.027 0.000 1.288 101 Y HN 0.900 nan 8.280 nan 0.000 0.481 102 G N -0.262 108.639 108.800 0.168 0.000 2.721 102 G HA2 0.564 4.498 3.960 -0.043 0.000 0.296 102 G HA3 0.564 4.498 3.960 -0.043 0.000 0.296 102 G C -2.222 172.752 174.900 0.123 0.000 1.383 102 G CA -0.795 44.385 45.100 0.132 0.000 0.788 102 G HN 0.398 nan 8.290 nan 0.000 0.500 103 V N 0.725 120.735 119.914 0.159 0.000 2.398 103 V HA 0.412 4.506 4.120 -0.043 0.000 0.286 103 V C -0.189 175.935 176.094 0.051 0.000 1.026 103 V CA -0.708 61.660 62.300 0.114 0.000 0.868 103 V CB 1.378 33.328 31.823 0.212 0.000 0.982 103 V HN 0.657 nan 8.190 nan 0.000 0.443 104 L N 5.744 126.939 121.223 -0.048 0.000 2.418 104 L HA 0.264 4.578 4.340 -0.043 0.000 0.274 104 L C 0.686 177.470 176.870 -0.143 0.000 1.135 104 L CA 0.787 55.581 54.840 -0.077 0.000 0.870 104 L CB 0.283 42.281 42.059 -0.101 0.000 1.154 104 L HN 0.610 nan 8.230 nan 0.000 0.462 105 L N 4.804 125.998 121.223 -0.049 0.000 2.286 105 L HA 0.491 4.806 4.340 -0.043 0.000 0.203 105 L C 0.700 177.490 176.870 -0.133 0.000 1.068 105 L CA 0.508 55.352 54.840 0.008 0.000 0.811 105 L CB -0.302 41.834 42.059 0.129 0.000 0.989 105 L HN 0.764 nan 8.230 nan 0.000 0.467 106 A N -0.342 122.375 122.820 -0.172 0.000 2.605 106 A HA 0.594 4.888 4.320 -0.043 0.000 0.294 106 A C -0.635 176.750 177.584 -0.330 0.000 1.062 106 A CA -0.327 51.541 52.037 -0.281 0.000 0.682 106 A CB 1.120 19.923 19.000 -0.328 0.000 1.278 106 A HN 0.059 nan 8.150 nan 0.000 0.410 107 T N -0.985 113.355 114.554 -0.358 0.000 2.932 107 T HA 0.826 5.150 4.350 -0.043 0.000 0.289 107 T C -0.360 174.053 174.700 -0.477 0.000 1.039 107 T CA -0.441 61.457 62.100 -0.336 0.000 1.024 107 T CB 1.135 69.908 68.868 -0.159 0.000 1.090 107 T HN 0.716 nan 8.240 nan 0.000 0.496 108 H N -0.298 118.756 119.070 -0.027 0.000 2.737 108 H HA 0.383 4.913 4.556 -0.044 0.000 0.358 108 H C 0.804 176.121 175.328 -0.018 0.000 1.187 108 H CA -0.828 55.206 56.048 -0.022 0.000 1.221 108 H CB 1.289 31.041 29.762 -0.016 0.000 1.799 108 H HN 0.783 nan 8.280 nan 0.000 0.568 109 D N 0.197 120.667 120.400 0.117 0.000 2.348 109 D HA -0.143 4.472 4.640 -0.043 0.000 0.216 109 D C 0.362 176.691 176.300 0.049 0.000 0.970 109 D CA 0.572 54.606 54.000 0.056 0.000 0.889 109 D CB 0.027 40.850 40.800 0.038 0.000 0.912 109 D HN 0.675 nan 8.370 nan 0.000 0.524 110 D N 0.696 121.135 120.400 0.066 0.000 2.370 110 D HA -0.044 4.570 4.640 -0.043 0.000 0.230 110 D C -0.216 176.105 176.300 0.034 0.000 1.143 110 D CA -0.339 53.682 54.000 0.036 0.000 0.834 110 D CB -0.331 40.478 40.800 0.015 0.000 0.944 110 D HN -0.173 nan 8.370 nan 0.000 0.504 111 D N 0.105 120.529 120.400 0.039 0.000 2.837 111 D HA -0.155 4.459 4.640 -0.043 0.000 0.230 111 D C -0.146 176.176 176.300 0.038 0.000 1.152 111 D CA 1.483 55.499 54.000 0.027 0.000 0.736 111 D CB -1.904 38.904 40.800 0.013 0.000 1.084 111 D HN 0.615 nan 8.370 nan 0.000 0.429 112 T N -3.469 111.132 114.554 0.078 0.000 2.930 112 T HA 0.787 5.111 4.350 -0.043 0.000 0.290 112 T C 0.125 174.927 174.700 0.171 0.000 1.052 112 T CA -0.399 61.764 62.100 0.105 0.000 1.017 112 T CB 2.964 71.892 68.868 0.099 0.000 1.137 112 T HN 0.317 nan 8.240 nan 0.000 0.511 113 V N -1.672 118.328 119.914 0.144 0.000 3.049 113 V HA 0.667 4.761 4.120 -0.043 0.000 0.309 113 V C -1.572 174.583 176.094 0.102 0.000 1.148 113 V CA -1.147 61.187 62.300 0.057 0.000 0.990 113 V CB 2.108 33.925 31.823 -0.011 0.000 1.039 113 V HN 0.910 nan 8.190 nan 0.000 0.430 114 D N 1.873 122.298 120.400 0.042 0.000 2.225 114 D HA 0.683 5.297 4.640 -0.043 0.000 0.248 114 D C -0.567 175.771 176.300 0.064 0.000 1.096 114 D CA 0.116 54.173 54.000 0.094 0.000 0.863 114 D CB 1.972 42.834 40.800 0.104 0.000 1.156 114 D HN 0.561 nan 8.370 nan 0.000 0.450 115 V N 2.858 122.827 119.914 0.092 0.000 2.760 115 V HA 0.279 4.374 4.120 -0.043 0.000 0.309 115 V C -0.784 175.403 176.094 0.155 0.000 1.077 115 V CA -0.976 61.383 62.300 0.099 0.000 0.910 115 V CB 2.157 34.008 31.823 0.047 0.000 1.008 115 V HN 0.365 nan 8.190 nan 0.000 0.424 116 F N 3.499 123.496 119.950 0.077 0.000 2.404 116 F HA 0.692 5.193 4.527 -0.044 0.000 0.358 116 F C 0.298 176.148 175.800 0.082 0.000 1.120 116 F CA 0.483 58.541 58.000 0.097 0.000 1.144 116 F CB 1.190 40.276 39.000 0.143 0.000 1.133 116 F HN 0.554 nan 8.300 nan 0.000 0.495 117 T N 2.863 117.233 114.554 -0.308 0.000 2.889 117 T HA 0.343 4.667 4.350 -0.043 0.000 0.315 117 T C -0.274 174.274 174.700 -0.255 0.000 1.291 117 T CA -0.270 61.739 62.100 -0.152 0.000 1.028 117 T CB 1.256 70.094 68.868 -0.050 0.000 1.235 117 T HN 0.563 nan 8.240 nan 0.000 0.491 118 S N 1.556 117.183 115.700 -0.121 0.000 3.581 118 S HA -0.167 4.277 4.470 -0.043 0.000 0.354 118 S C 1.239 175.739 174.600 -0.167 0.000 1.059 118 S CA 1.660 59.799 58.200 -0.101 0.000 1.060 118 S CB -1.830 61.315 63.200 -0.093 0.000 0.908 118 S HN 2.206 nan 8.310 nan 0.000 0.475 119 G N 0.644 109.311 108.800 -0.221 0.000 2.168 119 G HA2 -0.361 3.573 3.960 -0.043 0.000 0.257 119 G HA3 -0.361 3.573 3.960 -0.043 0.000 0.257 119 G C -0.086 174.546 174.900 -0.448 0.000 0.997 119 G CA 0.872 45.876 45.100 -0.159 0.000 0.708 119 G HN 1.228 nan 8.290 nan 0.000 0.520 120 R N -1.652 118.278 120.500 -0.949 0.000 2.734 120 R HA 0.688 5.002 4.340 -0.043 0.000 0.271 120 R C -0.683 175.203 176.300 -0.689 0.000 1.021 120 R CA -1.106 54.569 56.100 -0.707 0.000 0.893 120 R CB 1.115 31.286 30.300 -0.216 0.000 1.244 120 R HN 0.112 nan 8.270 nan 0.000 0.464 121 K N 2.283 122.615 120.400 -0.112 0.000 2.297 121 K HA 0.317 4.611 4.320 -0.043 0.000 0.286 121 K C -0.875 175.745 176.600 0.034 0.000 1.053 121 K CA -0.020 56.332 56.287 0.109 0.000 0.940 121 K CB 0.748 33.408 32.500 0.266 0.000 1.019 121 K HN 0.558 nan 8.250 nan 0.000 0.475 122 M N 3.135 122.756 119.600 0.035 0.000 2.550 122 M HA 0.321 4.775 4.480 -0.043 0.000 0.292 122 M C -0.790 175.542 176.300 0.053 0.000 1.221 122 M CA -0.934 54.379 55.300 0.021 0.000 0.873 122 M CB 2.553 35.142 32.600 -0.018 0.000 1.727 122 M HN 0.470 nan 8.290 nan 0.000 0.459 123 R N 2.467 122.994 120.500 0.045 0.000 2.239 123 R HA 0.680 4.995 4.340 -0.043 0.000 0.332 123 R C -1.763 174.558 176.300 0.035 0.000 0.988 123 R CA -0.188 55.949 56.100 0.062 0.000 0.859 123 R CB 0.439 30.761 30.300 0.036 0.000 1.148 123 R HN 0.662 nan 8.270 nan 0.000 0.482 124 L N 2.083 123.330 121.223 0.041 0.000 2.331 124 L HA 0.586 4.900 4.340 -0.043 0.000 0.268 124 L C 0.401 177.284 176.870 0.021 0.000 1.015 124 L CA -1.258 53.593 54.840 0.018 0.000 0.807 124 L CB 1.925 43.987 42.059 0.005 0.000 1.293 124 L HN 0.590 nan 8.230 nan 0.000 0.451 125 T N -2.356 112.202 114.554 0.005 0.000 2.837 125 T HA 0.446 4.770 4.350 -0.043 0.000 0.285 125 T C -0.354 174.344 174.700 -0.003 0.000 0.984 125 T CA -0.620 61.482 62.100 0.004 0.000 1.049 125 T CB 0.976 69.841 68.868 -0.004 0.000 0.947 125 T HN 0.477 nan 8.240 nan 0.000 0.472 126 C N 3.722 123.021 119.300 -0.001 0.000 2.350 126 C HA 0.761 5.195 4.460 -0.043 0.000 0.348 126 C C 1.338 176.321 174.990 -0.012 0.000 1.260 126 C CA -0.526 58.487 59.018 -0.010 0.000 1.966 126 C CB 0.634 28.370 27.740 -0.008 0.000 2.380 126 C HN 1.164 nan 8.230 nan 0.000 0.535 127 S N 3.519 119.208 115.700 -0.018 0.000 2.686 127 S HA 0.385 4.829 4.470 -0.043 0.000 0.270 127 S C -1.895 172.696 174.600 -0.016 0.000 1.194 127 S CA -0.700 57.490 58.200 -0.018 0.000 0.990 127 S CB 0.498 63.684 63.200 -0.023 0.000 1.029 127 S HN 0.560 nan 8.310 nan 0.000 0.560 128 P HA 0.076 nan 4.420 nan 0.000 0.223 128 P C 0.921 178.213 177.300 -0.014 0.000 1.151 128 P CA 0.743 63.835 63.100 -0.012 0.000 0.787 128 P CB -0.201 31.493 31.700 -0.011 0.000 0.788 129 N N -0.391 118.299 118.700 -0.017 0.000 2.635 129 N HA -0.067 4.647 4.740 -0.043 0.000 0.191 129 N C -0.033 175.465 175.510 -0.019 0.000 1.155 129 N CA 0.565 53.604 53.050 -0.018 0.000 0.927 129 N CB -0.370 38.103 38.487 -0.022 0.000 0.976 129 N HN -0.014 nan 8.380 nan 0.000 0.448 130 I N 0.960 121.519 120.570 -0.019 0.000 2.307 130 I HA 0.098 4.243 4.170 -0.043 0.000 0.289 130 I C -0.229 175.879 176.117 -0.016 0.000 1.021 130 I CA -0.713 60.575 61.300 -0.020 0.000 1.224 130 I CB 0.752 38.738 38.000 -0.023 0.000 1.376 130 I HN -0.026 nan 8.210 nan 0.000 0.470 131 D N 5.735 126.126 120.400 -0.015 0.000 2.435 131 D HA 0.314 4.928 4.640 -0.043 0.000 0.230 131 D C 1.176 177.469 176.300 -0.012 0.000 1.215 131 D CA -0.077 53.917 54.000 -0.011 0.000 0.947 131 D CB 1.188 41.984 40.800 -0.007 0.000 1.048 131 D HN 0.627 nan 8.370 nan 0.000 0.512 132 A N 3.955 126.768 122.820 -0.012 0.000 1.978 132 A HA -0.117 4.178 4.320 -0.043 0.000 0.220 132 A C 2.204 179.782 177.584 -0.011 0.000 1.170 132 A CA 1.754 53.783 52.037 -0.014 0.000 0.636 132 A CB -0.586 18.408 19.000 -0.011 0.000 0.810 132 A HN 0.627 nan 8.150 nan 0.000 0.448 133 A N 0.231 123.047 122.820 -0.005 0.000 1.948 133 A HA -0.122 4.172 4.320 -0.043 0.000 0.220 133 A C 2.295 179.880 177.584 0.003 0.000 1.177 133 A CA 2.289 54.325 52.037 -0.001 0.000 0.636 133 A CB -0.785 18.217 19.000 0.002 0.000 0.815 133 A HN 1.143 nan 8.150 nan 0.000 0.449 134 S N -1.262 114.438 115.700 0.001 0.000 2.597 134 S HA 0.430 4.875 4.470 -0.043 0.000 0.224 134 S C 0.259 174.862 174.600 0.005 0.000 0.955 134 S CA -0.512 57.693 58.200 0.007 0.000 0.933 134 S CB -0.501 62.704 63.200 0.007 0.000 0.788 134 S HN 0.325 nan 8.310 nan 0.000 0.488 135 L N 2.355 123.574 121.223 -0.007 0.000 2.380 135 L HA 0.401 4.715 4.340 -0.043 0.000 0.273 135 L C 0.121 176.993 176.870 0.003 0.000 1.138 135 L CA -0.225 54.602 54.840 -0.020 0.000 0.832 135 L CB 0.581 42.617 42.059 -0.038 0.000 1.124 135 L HN 0.064 nan 8.230 nan 0.000 0.454 136 K N 3.522 123.932 120.400 0.016 0.000 2.221 136 K HA 0.371 4.665 4.320 -0.043 0.000 0.258 136 K C -0.658 175.994 176.600 0.087 0.000 0.944 136 K CA -0.898 55.453 56.287 0.107 0.000 0.823 136 K CB 1.796 34.468 32.500 0.286 0.000 1.113 136 K HN 0.354 nan 8.250 nan 0.000 0.431 137 K N 0.181 120.639 120.400 0.097 0.000 2.447 137 K HA 0.150 4.445 4.320 -0.043 0.000 0.281 137 K C 0.956 177.580 176.600 0.040 0.000 1.031 137 K CA 1.102 57.417 56.287 0.047 0.000 1.019 137 K CB 0.132 32.702 32.500 0.116 0.000 0.918 137 K HN 0.894 nan 8.250 nan 0.000 0.476 138 G N 1.837 110.413 108.800 -0.374 0.000 2.195 138 G HA2 -0.292 3.642 3.960 -0.043 0.000 0.224 138 G HA3 -0.292 3.642 3.960 -0.043 0.000 0.224 138 G C 0.086 175.066 174.900 0.132 0.000 0.990 138 G CA -0.236 44.634 45.100 -0.384 0.000 0.639 138 G HN 0.593 nan 8.290 nan 0.000 0.514 139 Q N 1.144 120.873 119.800 -0.118 0.000 2.373 139 Q HA 0.495 4.810 4.340 -0.043 0.000 0.255 139 Q C 0.078 175.910 176.000 -0.279 0.000 0.980 139 Q CA 0.310 55.791 55.803 -0.537 0.000 0.882 139 Q CB 0.403 28.849 28.738 -0.487 0.000 1.249 139 Q HN 0.226 nan 8.270 nan 0.000 0.438 140 T N 2.965 117.333 114.554 -0.309 0.000 2.851 140 T HA 0.345 4.669 4.350 -0.043 0.000 0.298 140 T C -0.471 174.192 174.700 -0.063 0.000 0.977 140 T CA -0.514 61.509 62.100 -0.129 0.000 1.126 140 T CB 0.482 69.264 68.868 -0.144 0.000 0.916 140 T HN 0.460 nan 8.240 nan 0.000 0.529 141 V N 1.945 121.872 119.914 0.021 0.000 2.864 141 V HA 0.735 4.829 4.120 -0.043 0.000 0.314 141 V C -0.259 175.863 176.094 0.048 0.000 1.073 141 V CA -1.487 60.820 62.300 0.012 0.000 0.956 141 V CB 1.859 33.665 31.823 -0.027 0.000 1.023 141 V HN 0.797 nan 8.190 nan 0.000 0.435 142 R N 2.379 122.836 120.500 -0.073 0.000 2.474 142 R HA 0.806 5.120 4.340 -0.043 0.000 0.295 142 R C -1.374 174.790 176.300 -0.227 0.000 0.980 142 R CA -0.678 55.227 56.100 -0.324 0.000 0.934 142 R CB 1.330 31.386 30.300 -0.406 0.000 1.101 142 R HN 0.895 nan 8.270 nan 0.000 0.469 143 L N 3.893 124.958 121.223 -0.264 0.000 2.386 143 L HA 0.427 4.741 4.340 -0.043 0.000 0.271 143 L C -0.315 176.463 176.870 -0.153 0.000 0.993 143 L CA -1.394 53.353 54.840 -0.155 0.000 0.819 143 L CB 1.803 43.796 42.059 -0.111 0.000 1.294 143 L HN 0.777 nan 8.230 nan 0.000 0.414 144 N N 0.664 119.300 118.700 -0.105 0.000 2.364 144 N HA 0.081 4.795 4.740 -0.043 0.000 0.264 144 N C 0.459 175.929 175.510 -0.068 0.000 1.263 144 N CA -0.429 52.569 53.050 -0.087 0.000 0.959 144 N CB 0.456 38.904 38.487 -0.066 0.000 1.204 144 N HN 0.586 nan 8.380 nan 0.000 0.550 145 E N -0.816 119.352 120.200 -0.055 0.000 2.160 145 E HA -0.155 4.169 4.350 -0.043 0.000 0.195 145 E C 1.164 177.742 176.600 -0.036 0.000 0.991 145 E CA 1.653 58.028 56.400 -0.042 0.000 0.810 145 E CB -0.259 29.420 29.700 -0.034 0.000 0.742 145 E HN 0.711 nan 8.360 nan 0.000 0.466 146 A N 0.428 123.227 122.820 -0.035 0.000 2.238 146 A HA 0.092 4.386 4.320 -0.043 0.000 0.208 146 A C 1.023 178.589 177.584 -0.031 0.000 1.177 146 A CA 0.150 52.169 52.037 -0.029 0.000 0.804 146 A CB -0.305 18.680 19.000 -0.026 0.000 0.823 146 A HN 0.320 nan 8.150 nan 0.000 0.482 147 L N -1.247 119.953 121.223 -0.039 0.000 4.351 147 L HA -0.167 4.147 4.340 -0.043 0.000 0.410 147 L C -0.079 176.770 176.870 -0.035 0.000 1.150 147 L CA 0.252 55.069 54.840 -0.039 0.000 0.961 147 L CB -2.902 39.137 42.059 -0.033 0.000 2.130 147 L HN 0.299 nan 8.230 nan 0.000 0.787 148 T N 0.697 115.229 114.554 -0.038 0.000 2.884 148 T HA 0.376 4.701 4.350 -0.043 0.000 0.298 148 T C 0.682 175.355 174.700 -0.045 0.000 0.998 148 T CA -0.372 61.707 62.100 -0.035 0.000 1.124 148 T CB 1.941 70.790 68.868 -0.032 0.000 0.931 148 T HN 0.057 nan 8.240 nan 0.000 0.531 149 V N 4.809 124.700 119.914 -0.038 0.000 2.470 149 V HA 0.096 4.190 4.120 -0.043 0.000 0.276 149 V C 1.310 177.374 176.094 -0.050 0.000 1.040 149 V CA 0.080 62.352 62.300 -0.047 0.000 1.008 149 V CB 0.682 32.484 31.823 -0.035 0.000 0.990 149 V HN 0.891 nan 8.190 nan 0.000 0.477 150 V N 1.210 121.084 119.914 -0.066 0.000 3.556 150 V HA 0.513 4.608 4.120 -0.043 0.000 0.287 150 V C 0.329 176.389 176.094 -0.057 0.000 1.422 150 V CA 0.311 62.575 62.300 -0.060 0.000 1.038 150 V CB 0.093 31.874 31.823 -0.070 0.000 0.850 150 V HN 0.846 nan 8.190 nan 0.000 0.437 151 E N -0.113 120.051 120.200 -0.061 0.000 2.388 151 E HA 0.681 5.005 4.350 -0.043 0.000 0.282 151 E C -1.389 175.185 176.600 -0.042 0.000 1.026 151 E CA -0.195 56.177 56.400 -0.047 0.000 0.820 151 E CB 2.213 31.887 29.700 -0.043 0.000 1.226 151 E HN 0.444 nan 8.360 nan 0.000 0.432 152 A N 1.812 124.608 122.820 -0.041 0.000 2.324 152 A HA 0.844 5.138 4.320 -0.043 0.000 0.330 152 A C 0.026 177.573 177.584 -0.061 0.000 1.165 152 A CA 0.306 52.308 52.037 -0.059 0.000 0.813 152 A CB 1.473 20.431 19.000 -0.069 0.000 1.197 152 A HN 0.576 nan 8.150 nan 0.000 0.484 153 G N -0.260 108.481 108.800 -0.098 0.000 3.122 153 G HA2 0.587 4.522 3.960 -0.043 0.000 0.180 153 G HA3 0.587 4.522 3.960 -0.043 0.000 0.180 153 G C 0.540 175.316 174.900 -0.208 0.000 1.279 153 G CA 0.457 45.500 45.100 -0.095 0.000 0.987 153 G HN 1.017 nan 8.290 nan 0.000 0.589 154 T N -2.256 112.168 114.554 -0.217 0.000 2.813 154 T HA 0.614 4.939 4.350 -0.043 0.000 0.188 154 T C -0.353 173.972 174.700 -0.624 0.000 0.698 154 T CA -0.024 61.904 62.100 -0.286 0.000 2.089 154 T CB 0.145 68.993 68.868 -0.032 0.000 2.834 154 T HN 0.201 nan 8.240 nan 0.000 0.370 155 F N 0.829 120.735 119.950 -0.074 0.000 2.601 155 F HA 0.442 4.950 4.527 -0.032 0.000 0.309 155 F C -0.093 175.519 175.800 -0.314 0.000 1.089 155 F CA -1.201 56.717 58.000 -0.137 0.000 0.940 155 F CB 1.662 40.670 39.000 0.014 0.000 1.273 155 F HN 0.426 nan 8.300 nan 0.000 0.450 156 E N 1.001 120.902 120.200 -0.497 0.000 2.608 156 E HA 0.149 4.474 4.350 -0.043 0.000 0.259 156 E C 0.094 176.476 176.600 -0.364 0.000 0.951 156 E CA 0.467 56.500 56.400 -0.611 0.000 0.945 156 E CB 0.684 29.672 29.700 -1.187 0.000 0.916 156 E HN 0.726 nan 8.360 nan 0.000 0.477 157 A N 3.344 126.049 122.820 -0.192 0.000 2.456 157 A HA 0.184 4.478 4.320 -0.043 0.000 0.237 157 A C 0.244 177.797 177.584 -0.052 0.000 1.217 157 A CA -0.045 51.946 52.037 -0.078 0.000 0.962 157 A CB 0.591 19.563 19.000 -0.047 0.000 1.079 157 A HN 0.358 nan 8.150 nan 0.000 0.536 158 V N -4.290 115.581 119.914 -0.071 0.000 3.102 158 V HA 1.010 5.104 4.120 -0.043 0.000 0.312 158 V C 0.104 176.191 176.094 -0.012 0.000 1.135 158 V CA -0.147 62.135 62.300 -0.030 0.000 1.022 158 V CB 1.014 32.817 31.823 -0.033 0.000 1.056 158 V HN 1.570 nan 8.190 nan 0.000 0.436 159 G N 1.072 109.882 108.800 0.016 0.000 2.302 159 G HA2 0.177 4.111 3.960 -0.043 0.000 0.276 159 G HA3 0.177 4.111 3.960 -0.043 0.000 0.276 159 G C -0.895 174.036 174.900 0.052 0.000 1.316 159 G CA -0.188 44.937 45.100 0.041 0.000 0.988 159 G HN 1.345 nan 8.290 nan 0.000 0.479 160 E N -0.480 119.761 120.200 0.068 0.000 2.390 160 E HA 0.461 4.785 4.350 -0.043 0.000 0.261 160 E C -0.305 176.337 176.600 0.071 0.000 1.076 160 E CA -0.493 55.942 56.400 0.058 0.000 0.905 160 E CB 0.462 30.201 29.700 0.065 0.000 0.984 160 E HN 0.341 nan 8.360 nan 0.000 0.427 161 I N 2.610 123.213 120.570 0.055 0.000 2.474 161 I HA 0.257 4.401 4.170 -0.043 0.000 0.294 161 I C -0.363 175.785 176.117 0.051 0.000 1.005 161 I CA -0.474 60.857 61.300 0.053 0.000 1.113 161 I CB 1.516 39.540 38.000 0.040 0.000 1.289 161 I HN 0.472 nan 8.210 nan 0.000 0.436 162 S N 3.047 118.771 115.700 0.040 0.000 2.671 162 S HA 0.590 5.035 4.470 -0.043 0.000 0.299 162 S C -0.297 174.311 174.600 0.013 0.000 1.116 162 S CA -0.547 57.670 58.200 0.027 0.000 0.912 162 S CB 2.242 65.450 63.200 0.014 0.000 1.130 162 S HN 0.570 nan 8.310 nan 0.000 0.501 163 T N 2.390 116.946 114.554 0.004 0.000 2.799 163 T HA 0.366 4.691 4.350 -0.043 0.000 0.286 163 T C -0.300 174.390 174.700 -0.016 0.000 0.973 163 T CA -0.421 61.677 62.100 -0.004 0.000 1.035 163 T CB 0.584 69.450 68.868 -0.003 0.000 0.932 163 T HN 0.380 nan 8.240 nan 0.000 0.469 164 L N 4.067 125.278 121.223 -0.019 0.000 2.477 164 L HA 0.268 4.582 4.340 -0.043 0.000 0.272 164 L C 1.429 178.281 176.870 -0.030 0.000 1.157 164 L CA 0.371 55.193 54.840 -0.030 0.000 0.889 164 L CB 0.141 42.182 42.059 -0.029 0.000 1.158 164 L HN 0.639 nan 8.230 nan 0.000 0.473 165 R N 3.305 123.784 120.500 -0.037 0.000 2.055 165 R HA 0.154 4.468 4.340 -0.043 0.000 0.221 165 R C -0.429 175.850 176.300 -0.036 0.000 1.154 165 R CA 1.057 57.136 56.100 -0.035 0.000 0.975 165 R CB 0.345 30.621 30.300 -0.039 0.000 0.869 165 R HN 0.872 nan 8.270 nan 0.000 0.437 166 E N -0.301 119.873 120.200 -0.044 0.000 2.388 166 E HA 0.214 4.538 4.350 -0.043 0.000 0.280 166 E C -1.188 175.380 176.600 -0.052 0.000 1.019 166 E CA -0.713 55.661 56.400 -0.043 0.000 0.806 166 E CB 1.134 30.810 29.700 -0.040 0.000 1.246 166 E HN 0.038 nan 8.360 nan 0.000 0.443 167 I N 2.204 122.745 120.570 -0.049 0.000 2.474 167 I HA 0.091 4.235 4.170 -0.043 0.000 0.287 167 I C 0.056 176.142 176.117 -0.051 0.000 1.048 167 I CA -0.633 60.633 61.300 -0.055 0.000 1.383 167 I CB 0.370 38.338 38.000 -0.054 0.000 1.412 167 I HN 0.402 nan 8.210 nan 0.000 0.531 168 L N 5.058 126.247 121.223 -0.057 0.000 2.476 168 L HA 0.159 4.473 4.340 -0.043 0.000 0.255 168 L C 1.559 178.413 176.870 -0.027 0.000 1.218 168 L CA 0.693 55.503 54.840 -0.050 0.000 0.819 168 L CB 0.425 42.442 42.059 -0.070 0.000 1.119 168 L HN 0.732 nan 8.230 nan 0.000 0.485 169 A N 0.583 123.392 122.820 -0.019 0.000 2.024 169 A HA -0.208 4.086 4.320 -0.043 0.000 0.220 169 A C 1.629 179.224 177.584 0.019 0.000 1.164 169 A CA 1.614 53.649 52.037 -0.004 0.000 0.643 169 A CB -0.906 18.092 19.000 -0.003 0.000 0.806 169 A HN 0.931 nan 8.150 nan 0.000 0.451 170 D N -1.635 118.788 120.400 0.040 0.000 2.310 170 D HA 0.132 4.747 4.640 -0.043 0.000 0.212 170 D C 1.362 177.745 176.300 0.138 0.000 0.965 170 D CA 1.273 55.338 54.000 0.108 0.000 0.879 170 D CB -0.871 40.013 40.800 0.139 0.000 0.921 170 D HN 0.877 nan 8.370 nan 0.000 0.510 171 G N -0.128 108.689 108.800 0.028 0.000 2.184 171 G HA2 -0.374 3.560 3.960 -0.043 0.000 0.264 171 G HA3 -0.374 3.560 3.960 -0.043 0.000 0.264 171 G C 0.842 175.610 174.900 -0.220 0.000 0.975 171 G CA 0.764 45.808 45.100 -0.093 0.000 0.642 171 G HN 0.571 nan 8.290 nan 0.000 0.536 172 H N -0.602 118.506 119.070 0.065 0.000 2.827 172 H HA 0.399 4.929 4.556 -0.043 0.000 0.269 172 H C 1.473 176.868 175.328 0.113 0.000 1.031 172 H CA 0.234 56.359 56.048 0.128 0.000 1.202 172 H CB 0.542 30.446 29.762 0.236 0.000 1.511 172 H HN 0.370 nan 8.280 nan 0.000 0.517 173 R N 0.428 120.973 120.500 0.074 0.000 2.803 173 R HA 0.783 5.098 4.340 -0.043 0.000 0.276 173 R C -1.116 175.113 176.300 -0.118 0.000 0.978 173 R CA -0.915 55.115 56.100 -0.115 0.000 0.939 173 R CB 2.321 32.451 30.300 -0.284 0.000 1.179 173 R HN 0.087 nan 8.270 nan 0.000 0.472 174 A N 2.505 125.231 122.820 -0.157 0.000 2.386 174 A HA 0.477 4.772 4.320 -0.043 0.000 0.311 174 A C -1.216 176.287 177.584 -0.134 0.000 1.068 174 A CA -0.706 51.259 52.037 -0.121 0.000 0.743 174 A CB 1.345 20.285 19.000 -0.101 0.000 1.258 174 A HN 0.683 nan 8.150 nan 0.000 0.429 175 L N 3.607 124.768 121.223 -0.104 0.000 2.265 175 L HA 0.650 4.964 4.340 -0.043 0.000 0.288 175 L C -0.489 176.335 176.870 -0.077 0.000 1.058 175 L CA -0.596 54.186 54.840 -0.096 0.000 0.809 175 L CB 1.019 43.029 42.059 -0.081 0.000 1.179 175 L HN 0.696 nan 8.230 nan 0.000 0.429 176 V N 3.561 123.429 119.914 -0.077 0.000 2.769 176 V HA 0.727 4.822 4.120 -0.043 0.000 0.312 176 V C -0.815 175.251 176.094 -0.047 0.000 1.061 176 V CA -0.747 61.519 62.300 -0.057 0.000 0.931 176 V CB 1.865 33.655 31.823 -0.054 0.000 1.010 176 V HN 0.514 nan 8.190 nan 0.000 0.433 177 V N 3.210 123.105 119.914 -0.033 0.000 2.531 177 V HA 0.966 5.061 4.120 -0.043 0.000 0.301 177 V C 0.383 176.469 176.094 -0.014 0.000 1.034 177 V CA 0.754 63.036 62.300 -0.030 0.000 0.865 177 V CB 1.091 32.893 31.823 -0.034 0.000 0.995 177 V HN 1.487 nan 8.190 nan 0.000 0.424 178 G N 4.158 112.947 108.800 -0.017 0.000 2.606 178 G HA2 0.301 4.235 3.960 -0.043 0.000 0.262 178 G HA3 0.301 4.235 3.960 -0.043 0.000 0.262 178 G C 0.537 175.445 174.900 0.013 0.000 1.394 178 G CA 0.272 45.384 45.100 0.019 0.000 1.044 178 G HN 1.315 nan 8.290 nan 0.000 0.553 179 H N -2.366 116.702 119.070 -0.002 0.000 2.457 179 H HA 0.288 4.818 4.556 -0.043 0.000 0.294 179 H C 1.479 176.806 175.328 -0.002 0.000 1.064 179 H CA 1.492 57.540 56.048 -0.000 0.000 1.330 179 H CB 0.117 29.881 29.762 0.003 0.000 1.395 179 H HN 0.406 nan 8.280 nan 0.000 0.541 180 A N 0.802 123.275 122.820 -0.579 0.000 2.827 180 A HA 0.182 4.477 4.320 -0.043 0.000 0.300 180 A C -0.022 177.445 177.584 -0.195 0.000 1.237 180 A CA 0.013 51.828 52.037 -0.371 0.000 0.964 180 A CB -0.115 18.596 19.000 -0.481 0.000 1.143 180 A HN 0.479 nan 8.150 nan 0.000 0.554 181 D N 0.570 120.892 120.400 -0.129 0.000 2.955 181 D HA -0.192 4.423 4.640 -0.043 0.000 0.226 181 D C -0.012 176.237 176.300 -0.085 0.000 1.178 181 D CA 1.594 55.544 54.000 -0.083 0.000 0.808 181 D CB -1.648 39.116 40.800 -0.061 0.000 1.099 181 D HN 0.915 nan 8.370 nan 0.000 0.421 182 E N 0.959 121.094 120.200 -0.109 0.000 2.417 182 E HA 0.272 4.597 4.350 -0.043 0.000 0.261 182 E C 0.014 176.577 176.600 -0.062 0.000 1.000 182 E CA 0.242 56.592 56.400 -0.084 0.000 0.919 182 E CB 0.577 30.222 29.700 -0.091 0.000 0.955 182 E HN 0.245 nan 8.360 nan 0.000 0.455 183 E N 3.152 123.318 120.200 -0.056 0.000 2.214 183 E HA 0.502 4.827 4.350 -0.043 0.000 0.274 183 E C -0.334 176.229 176.600 -0.062 0.000 0.977 183 E CA -0.778 55.588 56.400 -0.056 0.000 0.827 183 E CB 1.597 31.264 29.700 -0.055 0.000 1.130 183 E HN 0.383 nan 8.360 nan 0.000 0.394 184 R N 0.718 121.175 120.500 -0.072 0.000 2.739 184 R HA 0.465 4.779 4.340 -0.043 0.000 0.271 184 R C -1.324 174.903 176.300 -0.122 0.000 1.010 184 R CA -0.944 55.102 56.100 -0.091 0.000 0.897 184 R CB 1.839 32.089 30.300 -0.084 0.000 1.236 184 R HN 0.242 nan 8.270 nan 0.000 0.466 185 V N 2.516 122.333 119.914 -0.162 0.000 2.439 185 V HA 0.443 4.537 4.120 -0.043 0.000 0.282 185 V C 0.112 176.027 176.094 -0.298 0.000 1.039 185 V CA -0.531 61.631 62.300 -0.230 0.000 0.913 185 V CB 1.415 33.079 31.823 -0.264 0.000 0.983 185 V HN 0.589 nan 8.190 nan 0.000 0.460 186 V N 1.014 120.731 119.914 -0.328 0.000 3.001 186 V HA 0.692 4.786 4.120 -0.043 0.000 0.314 186 V C -1.042 174.758 176.094 -0.491 0.000 1.099 186 V CA -1.314 60.754 62.300 -0.387 0.000 0.989 186 V CB 1.772 33.446 31.823 -0.249 0.000 1.040 186 V HN 0.802 nan 8.190 nan 0.000 0.434 187 W N 1.286 122.249 121.300 -0.562 0.000 2.303 187 W HA 0.718 5.354 4.660 -0.040 0.000 0.334 187 W C -0.225 175.941 176.519 -0.588 0.000 1.197 187 W CA -0.632 56.306 57.345 -0.679 0.000 1.262 187 W CB 0.988 29.646 29.460 -1.337 0.000 1.153 187 W HN 0.497 nan 8.180 nan 0.000 0.596 188 L N 3.362 124.587 121.223 0.003 0.000 2.275 188 L HA 0.513 4.827 4.340 -0.043 0.000 0.288 188 L C 0.650 177.657 176.870 0.228 0.000 1.046 188 L CA -1.029 53.838 54.840 0.046 0.000 0.805 188 L CB 0.598 42.669 42.059 0.021 0.000 1.193 188 L HN 0.517 nan 8.230 nan 0.000 0.426 189 A N 1.959 124.929 122.820 0.252 0.000 2.483 189 A HA 0.032 4.326 4.320 -0.043 0.000 0.238 189 A C 0.914 178.570 177.584 0.119 0.000 1.070 189 A CA -0.326 51.874 52.037 0.271 0.000 0.770 189 A CB 0.151 19.210 19.000 0.098 0.000 1.008 189 A HN 0.855 nan 8.150 nan 0.000 0.497 190 D N 2.068 122.562 120.400 0.157 0.000 2.133 190 D HA -0.145 4.469 4.640 -0.043 0.000 0.192 190 D C -0.559 175.750 176.300 0.014 0.000 1.001 190 D CA 2.210 56.274 54.000 0.107 0.000 0.844 190 D CB -1.258 39.629 40.800 0.144 0.000 0.944 190 D HN 0.481 nan 8.370 nan 0.000 0.447 191 P HA -0.104 nan 4.420 nan 0.000 0.218 191 P C 1.924 179.170 177.300 -0.090 0.000 1.148 191 P CA 0.743 63.779 63.100 -0.107 0.000 0.822 191 P CB -0.110 31.438 31.700 -0.254 0.000 0.784 192 L N -0.405 120.761 121.223 -0.094 0.000 2.191 192 L HA -0.073 4.242 4.340 -0.043 0.000 0.212 192 L C 2.182 179.024 176.870 -0.047 0.000 1.103 192 L CA 1.259 56.062 54.840 -0.063 0.000 0.769 192 L CB -0.650 41.378 42.059 -0.050 0.000 0.908 192 L HN 0.026 nan 8.230 nan 0.000 0.438 193 I N -3.626 116.920 120.570 -0.040 0.000 3.936 193 I HA 0.378 4.522 4.170 -0.043 0.000 0.330 193 I C 0.834 176.928 176.117 -0.039 0.000 1.509 193 I CA -0.730 60.537 61.300 -0.055 0.000 1.126 193 I CB -0.106 37.834 38.000 -0.099 0.000 1.115 193 I HN -0.096 nan 8.210 nan 0.000 0.424 194 A N 1.653 124.460 122.820 -0.023 0.000 2.567 194 A HA 0.030 4.324 4.320 -0.043 0.000 0.240 194 A C 1.286 178.863 177.584 -0.011 0.000 1.053 194 A CA 0.239 52.271 52.037 -0.008 0.000 0.755 194 A CB 0.094 19.091 19.000 -0.005 0.000 0.978 194 A HN 0.594 nan 8.150 nan 0.000 0.507 195 E N 1.149 121.347 120.200 -0.004 0.000 2.204 195 E HA -0.189 4.135 4.350 -0.043 0.000 0.195 195 E C 0.613 177.211 176.600 -0.004 0.000 0.990 195 E CA 1.292 57.689 56.400 -0.005 0.000 0.821 195 E CB 0.034 29.735 29.700 0.002 0.000 0.750 195 E HN 0.921 nan 8.360 nan 0.000 0.477 196 D N 0.321 120.720 120.400 -0.001 0.000 2.336 196 D HA -0.050 4.564 4.640 -0.043 0.000 0.229 196 D C 0.458 176.756 176.300 -0.004 0.000 1.061 196 D CA 0.031 54.030 54.000 -0.001 0.000 0.875 196 D CB -0.207 40.595 40.800 0.003 0.000 0.904 196 D HN 0.108 nan 8.370 nan 0.000 0.525 197 L N 1.927 123.144 121.223 -0.009 0.000 2.410 197 L HA 0.224 4.539 4.340 -0.043 0.000 0.273 197 L C -1.630 175.234 176.870 -0.011 0.000 1.152 197 L CA -1.423 53.410 54.840 -0.012 0.000 0.855 197 L CB 0.533 42.581 42.059 -0.018 0.000 1.129 197 L HN -0.094 nan 8.230 nan 0.000 0.463 198 P HA 0.223 nan 4.420 nan 0.000 0.289 198 P C -1.089 176.206 177.300 -0.010 0.000 1.299 198 P CA -0.563 62.532 63.100 -0.008 0.000 0.766 198 P CB 0.946 32.642 31.700 -0.006 0.000 1.226 210 R N 1.835 122.334 120.500 -0.002 0.000 2.573 210 R HA 0.741 5.055 4.340 -0.043 0.000 0.272 210 R C -2.800 173.498 176.300 -0.005 0.000 1.009 210 R CA -1.647 54.452 56.100 -0.002 0.000 1.059 210 R CB -0.590 29.709 30.300 -0.001 0.000 1.112 210 R HN 0.113 nan 8.270 nan 0.000 0.517 211 P HA 0.076 nan 4.420 nan 0.000 0.265 211 P C -1.008 176.285 177.300 -0.011 0.000 1.193 211 P CA -0.077 63.017 63.100 -0.010 0.000 0.765 211 P CB 0.508 32.200 31.700 -0.012 0.000 0.823 212 R N 0.109 120.600 120.500 -0.014 0.000 2.733 212 R HA 0.493 4.808 4.340 -0.043 0.000 0.272 212 R C -1.007 175.282 176.300 -0.019 0.000 1.029 212 R CA -1.293 54.799 56.100 -0.014 0.000 0.888 212 R CB 1.076 31.369 30.300 -0.012 0.000 1.251 212 R HN 0.063 nan 8.270 nan 0.000 0.464 213 K N 1.209 121.597 120.400 -0.019 0.000 2.469 213 K HA 0.064 4.358 4.320 -0.043 0.000 0.274 213 K C -0.032 176.554 176.600 -0.023 0.000 0.983 213 K CA 0.040 56.312 56.287 -0.024 0.000 0.974 213 K CB 0.302 32.788 32.500 -0.023 0.000 0.913 213 K HN 0.339 nan 8.250 nan 0.000 0.493 214 L N 3.549 124.755 121.223 -0.028 0.000 2.461 214 L HA 0.127 4.441 4.340 -0.043 0.000 0.272 214 L C 0.677 177.532 176.870 -0.025 0.000 1.197 214 L CA 0.251 55.076 54.840 -0.026 0.000 0.836 214 L CB 0.245 42.285 42.059 -0.032 0.000 1.105 214 L HN 0.526 nan 8.230 nan 0.000 0.477 215 R N 2.331 122.819 120.500 -0.021 0.000 2.795 215 R HA 0.475 4.789 4.340 -0.043 0.000 0.275 215 R C -2.627 173.661 176.300 -0.020 0.000 0.981 215 R CA -2.216 53.872 56.100 -0.020 0.000 0.917 215 R CB 1.194 31.485 30.300 -0.016 0.000 1.202 215 R HN 0.286 nan 8.270 nan 0.000 0.469 216 P HA -0.037 nan 4.420 nan 0.000 0.265 216 P C 0.651 177.941 177.300 -0.016 0.000 1.187 216 P CA 1.119 64.207 63.100 -0.020 0.000 0.766 216 P CB 0.485 32.173 31.700 -0.020 0.000 0.820 217 G N 1.504 110.295 108.800 -0.015 0.000 2.234 217 G HA2 -0.187 3.747 3.960 -0.043 0.000 0.235 217 G HA3 -0.187 3.747 3.960 -0.043 0.000 0.235 217 G C -0.021 174.874 174.900 -0.008 0.000 0.997 217 G CA -0.285 44.809 45.100 -0.011 0.000 0.623 217 G HN 0.512 nan 8.290 nan 0.000 0.514 218 D N 1.231 121.625 120.400 -0.010 0.000 2.399 218 D HA 0.497 5.111 4.640 -0.043 0.000 0.241 218 D C 0.404 176.702 176.300 -0.003 0.000 1.133 218 D CA 0.508 54.504 54.000 -0.007 0.000 0.890 218 D CB 1.246 42.041 40.800 -0.010 0.000 1.201 218 D HN 0.141 nan 8.370 nan 0.000 0.432 219 S N 1.155 116.857 115.700 0.003 0.000 2.475 219 S HA 0.416 4.860 4.470 -0.043 0.000 0.281 219 S C 0.065 174.673 174.600 0.015 0.000 1.198 219 S CA -0.657 57.548 58.200 0.010 0.000 1.063 219 S CB 0.481 63.689 63.200 0.014 0.000 0.972 219 S HN 0.194 nan 8.310 nan 0.000 0.486 220 L N 3.389 124.623 121.223 0.018 0.000 2.341 220 L HA 0.498 4.812 4.340 -0.043 0.000 0.278 220 L C -0.493 176.413 176.870 0.059 0.000 1.005 220 L CA -1.042 53.815 54.840 0.028 0.000 0.818 220 L CB 1.383 43.445 42.059 0.005 0.000 1.259 220 L HN 0.438 nan 8.230 nan 0.000 0.418 221 L N 5.153 126.435 121.223 0.099 0.000 2.418 221 L HA 0.354 4.668 4.340 -0.043 0.000 0.274 221 L C -0.165 176.849 176.870 0.240 0.000 1.135 221 L CA 0.291 55.232 54.840 0.167 0.000 0.870 221 L CB 0.931 43.112 42.059 0.204 0.000 1.154 221 L HN 0.409 nan 8.230 nan 0.000 0.462 222 V N 1.493 121.535 119.914 0.213 0.000 3.001 222 V HA 0.696 4.790 4.120 -0.043 0.000 0.314 222 V C -1.044 175.221 176.094 0.285 0.000 1.099 222 V CA -0.828 61.580 62.300 0.181 0.000 0.989 222 V CB 2.019 33.874 31.823 0.054 0.000 1.040 222 V HN 0.740 nan 8.190 nan 0.000 0.434 223 D N 1.834 122.414 120.400 0.300 0.000 2.440 223 D HA 0.341 4.955 4.640 -0.043 0.000 0.252 223 D C 1.036 177.395 176.300 0.098 0.000 1.180 223 D CA 0.393 54.552 54.000 0.265 0.000 0.894 223 D CB 2.018 43.092 40.800 0.457 0.000 1.111 223 D HN 0.916 nan 8.370 nan 0.000 0.544 224 T N 1.069 115.653 114.554 0.050 0.000 3.023 224 T HA -0.049 4.275 4.350 -0.043 0.000 0.266 224 T C 1.504 176.166 174.700 -0.063 0.000 1.093 224 T CA 0.528 62.623 62.100 -0.009 0.000 1.129 224 T CB 0.253 69.127 68.868 0.011 0.000 0.899 224 T HN 0.133 nan 8.240 nan 0.000 0.491 225 K N 1.987 122.348 120.400 -0.066 0.000 2.007 225 K HA 0.235 4.530 4.320 -0.043 0.000 0.206 225 K C 2.689 178.872 176.600 -0.695 0.000 1.047 225 K CA 1.435 57.617 56.287 -0.175 0.000 0.937 225 K CB -0.974 31.557 32.500 0.051 0.000 0.718 225 K HN 0.483 nan 8.250 nan 0.000 0.438 226 A N 0.383 122.816 122.820 -0.644 0.000 2.066 226 A HA 0.127 4.422 4.320 -0.043 0.000 0.218 226 A C 1.281 178.754 177.584 -0.186 0.000 1.157 226 A CA 1.274 52.874 52.037 -0.729 0.000 0.670 226 A CB -0.486 18.478 19.000 -0.060 0.000 0.804 226 A HN 0.436 nan 8.150 nan 0.000 0.453 227 G N -2.307 106.428 108.800 -0.108 0.000 2.256 227 G HA2 -0.255 3.679 3.960 -0.043 0.000 0.272 227 G HA3 -0.255 3.679 3.960 -0.043 0.000 0.272 227 G C -0.313 174.540 174.900 -0.080 0.000 1.076 227 G CA 0.435 45.483 45.100 -0.085 0.000 0.882 227 G HN 0.509 nan 8.290 nan 0.000 0.497 228 Y N -0.581 119.638 120.300 -0.135 0.000 2.477 228 Y HA 0.646 5.174 4.550 -0.038 0.000 0.347 228 Y C 0.346 175.899 175.900 -0.579 0.000 0.981 228 Y CA -0.064 57.841 58.100 -0.325 0.000 1.033 228 Y CB 2.248 40.402 38.460 -0.511 0.000 1.245 228 Y HN 0.600 nan 8.280 nan 0.000 0.455 229 A N 2.552 125.156 122.820 -0.360 0.000 2.312 229 A HA 0.673 4.967 4.320 -0.043 0.000 0.328 229 A C -0.948 176.375 177.584 -0.435 0.000 1.158 229 A CA -0.213 51.627 52.037 -0.330 0.000 0.821 229 A CB 0.328 19.250 19.000 -0.129 0.000 1.170 229 A HN 0.782 nan 8.150 nan 0.000 0.490 230 F N -0.219 119.794 119.950 0.104 0.000 2.699 230 F HA 0.350 4.852 4.527 -0.042 0.000 0.295 230 F C 0.792 176.556 175.800 -0.060 0.000 1.052 230 F CA 0.397 58.423 58.000 0.044 0.000 1.239 230 F CB 0.696 39.753 39.000 0.094 0.000 1.018 230 F HN 0.621 nan 8.300 nan 0.000 0.627 231 E N 0.431 120.722 120.200 0.152 0.000 2.363 231 E HA 0.262 4.586 4.350 -0.043 0.000 0.281 231 E C -1.106 175.522 176.600 0.046 0.000 0.953 231 E CA -0.787 55.654 56.400 0.069 0.000 0.778 231 E CB 1.897 31.650 29.700 0.089 0.000 1.220 231 E HN -0.038 nan 8.360 nan 0.000 0.431 232 R N 4.639 125.148 120.500 0.015 0.000 2.298 232 R HA 0.291 4.606 4.340 -0.043 0.000 0.310 232 R C -0.604 175.705 176.300 0.015 0.000 1.068 232 R CA -0.275 55.831 56.100 0.011 0.000 0.957 232 R CB 0.445 30.744 30.300 -0.003 0.000 1.003 232 R HN 0.356 nan 8.270 nan 0.000 0.454 233 I N 7.434 128.015 120.570 0.018 0.000 2.354 233 I HA 0.329 4.473 4.170 -0.043 0.000 0.286 233 I C -2.091 174.033 176.117 0.012 0.000 1.007 233 I CA -3.051 58.261 61.300 0.019 0.000 1.167 233 I CB 1.165 39.180 38.000 0.025 0.000 1.320 233 I HN 0.523 nan 8.210 nan 0.000 0.458 234 P HA 0.284 nan 4.420 nan 0.000 0.272 234 P C -0.674 176.630 177.300 0.006 0.000 1.223 234 P CA -0.392 62.711 63.100 0.005 0.000 0.784 234 P CB 0.865 32.567 31.700 0.003 0.000 0.923 235 K N 1.193 121.596 120.400 0.005 0.000 2.345 235 K HA 0.651 4.946 4.320 -0.043 0.000 0.255 235 K C -0.385 176.217 176.600 0.003 0.000 0.934 235 K CA -0.817 55.472 56.287 0.005 0.000 0.801 235 K CB 2.300 34.803 32.500 0.005 0.000 1.137 235 K HN 0.490 nan 8.250 nan 0.000 0.424 236 A N 2.729 125.551 122.820 0.003 0.000 2.406 236 A HA 0.088 4.382 4.320 -0.043 0.000 0.243 236 A C 0.073 177.658 177.584 0.002 0.000 1.082 236 A CA -0.231 51.808 52.037 0.002 0.000 0.786 236 A CB 0.213 19.214 19.000 0.002 0.000 1.029 236 A HN 0.643 nan 8.150 nan 0.000 0.495 237 E N 0.828 121.029 120.200 0.001 0.000 2.414 237 E HA -0.014 4.310 4.350 -0.043 0.000 0.263 237 E C 1.330 177.931 176.600 0.001 0.000 1.000 237 E CA 0.144 56.544 56.400 0.001 0.000 0.914 237 E CB 1.186 30.886 29.700 0.001 0.000 0.948 237 E HN 0.557 nan 8.360 nan 0.000 0.444 238 V N 4.124 124.039 119.914 0.002 0.000 2.453 238 V HA -0.281 3.814 4.120 -0.043 0.000 0.252 238 V C 2.120 178.215 176.094 0.001 0.000 1.068 238 V CA 2.509 64.810 62.300 0.002 0.000 1.070 238 V CB -0.332 31.492 31.823 0.002 0.000 0.664 238 V HN 0.695 nan 8.190 nan 0.000 0.461 239 E N -0.841 119.360 120.200 0.001 0.000 2.152 239 E HA -0.233 4.091 4.350 -0.043 0.000 0.192 239 E C 1.696 178.297 176.600 0.001 0.000 0.983 239 E CA 1.528 57.929 56.400 0.001 0.000 0.818 239 E CB -0.692 29.009 29.700 0.001 0.000 0.758 239 E HN 0.627 nan 8.360 nan 0.000 0.467 240 D N 1.377 121.777 120.400 0.001 0.000 2.144 240 D HA -0.040 4.574 4.640 -0.043 0.000 0.200 240 D C 2.311 178.612 176.300 0.001 0.000 0.978 240 D CA 0.726 54.726 54.000 0.001 0.000 0.833 240 D CB -0.151 40.650 40.800 0.001 0.000 0.961 240 D HN 0.221 nan 8.370 nan 0.000 0.470 241 L N 0.286 121.510 121.223 0.001 0.000 2.056 241 L HA -0.107 4.208 4.340 -0.043 0.000 0.207 241 L C 2.517 179.388 176.870 0.001 0.000 1.078 241 L CA 0.522 55.363 54.840 0.001 0.000 0.749 241 L CB -0.297 41.763 42.059 0.002 0.000 0.901 241 L HN -0.071 nan 8.230 nan 0.000 0.433 242 V N -0.180 119.735 119.914 0.001 0.000 2.358 242 V HA -0.266 3.828 4.120 -0.043 0.000 0.246 242 V C 2.394 178.489 176.094 0.001 0.000 1.047 242 V CA 1.302 63.603 62.300 0.001 0.000 1.035 242 V CB -0.293 31.530 31.823 0.001 0.000 0.658 242 V HN 0.273 nan 8.190 nan 0.000 0.452 243 L N 0.572 121.795 121.223 0.001 0.000 2.012 243 L HA -0.215 4.099 4.340 -0.043 0.000 0.210 243 L C 2.493 179.363 176.870 0.001 0.000 1.073 243 L CA 2.509 57.350 54.840 0.001 0.000 0.748 243 L CB -0.711 41.348 42.059 0.000 0.000 0.891 243 L HN 0.514 nan 8.230 nan 0.000 0.431 244 E N -0.802 119.399 120.200 0.001 0.000 2.153 244 E HA -0.292 4.032 4.350 -0.043 0.000 0.194 244 E C 2.106 178.706 176.600 0.000 0.000 0.988 244 E CA 1.308 57.708 56.400 0.000 0.000 0.811 244 E CB -0.184 29.517 29.700 0.001 0.000 0.746 244 E HN 0.659 nan 8.360 nan 0.000 0.466 245 E N 0.062 120.262 120.200 0.001 0.000 2.110 245 E HA -0.179 4.146 4.350 -0.043 0.000 0.193 245 E C 1.958 178.559 176.600 0.000 0.000 0.988 245 E CA 1.109 57.510 56.400 0.000 0.000 0.804 245 E CB 0.033 29.733 29.700 0.001 0.000 0.745 245 E HN 0.381 nan 8.360 nan 0.000 0.458 246 L N 0.233 121.456 121.223 0.000 0.000 2.298 246 L HA 0.097 4.411 4.340 -0.043 0.000 0.209 246 L C 1.260 178.130 176.870 0.000 0.000 1.084 246 L CA -0.200 54.640 54.840 0.000 0.000 0.816 246 L CB 0.142 42.202 42.059 0.000 0.000 0.967 246 L HN -0.035 nan 8.230 nan 0.000 0.460 247 V N 0.000 119.914 119.914 0.000 0.000 2.409 247 V HA 0.000 4.094 4.120 -0.043 0.000 0.244 247 V CA 0.000 62.300 62.300 0.000 0.000 1.235 247 V CB 0.000 31.823 31.823 0.000 0.000 1.184 247 V HN 0.000 nan 8.190 nan 0.000 0.556