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 2ozr_1_G DATA FIRST_RESID 83 DATA SEQUENCE YNVFPRTLKW SKMNLTYRIV NYTPDMTHSE VEKAFKKAFK VWSDVTPLNF DATA SEQUENCE TRLHDGIADI MISFGIKEHG DFYPFDGPSG LLAHAFPPGP NYGGDAHFDD DATA SEQUENCE DETWTSSSKG YNLFLVAAHE FGHSLGLDHS KDPGALMFPI YTYTGKSHFM DATA SEQUENCE LPDDDVQGIQ SLYGPG 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 83 Y HA 0.000 nan 4.550 nan 0.000 0.201 83 Y C 0.000 175.851 175.900 -0.082 0.000 1.272 83 Y CA 0.000 58.060 58.100 -0.067 0.000 1.940 83 Y CB 0.000 38.422 38.460 -0.064 0.000 1.050 84 N N 0.784 119.487 118.700 0.006 0.000 2.235 84 N HA 0.643 5.382 4.740 -0.001 0.000 0.293 84 N C -1.028 174.445 175.510 -0.062 0.000 1.083 84 N CA -0.385 52.605 53.050 -0.100 0.000 0.801 84 N CB 3.124 41.519 38.487 -0.153 0.000 1.559 84 N HN 0.789 nan 8.380 nan 0.000 0.472 85 V N -1.131 118.738 119.914 -0.074 0.000 3.406 85 V HA 0.674 4.793 4.120 -0.001 0.000 0.305 85 V C -0.204 175.707 176.094 -0.305 0.000 1.136 85 V CA -0.635 61.573 62.300 -0.153 0.000 1.011 85 V CB 0.389 32.225 31.823 0.023 0.000 1.221 85 V HN 0.400 nan 8.190 nan 0.000 0.454 86 F N 1.604 121.564 119.950 0.017 0.000 2.420 86 F HA 0.619 5.145 4.527 -0.001 0.000 0.352 86 F C -1.671 174.123 175.800 -0.009 0.000 1.108 86 F CA -1.695 56.303 58.000 -0.003 0.000 1.162 86 F CB 0.418 39.411 39.000 -0.011 0.000 1.118 86 F HN 0.422 nan 8.300 nan 0.000 0.510 87 P HA 0.277 nan 4.420 nan 0.000 0.274 87 P C -0.766 176.564 177.300 0.050 0.000 1.256 87 P CA -0.672 62.467 63.100 0.065 0.000 0.795 87 P CB 0.687 32.408 31.700 0.034 0.000 1.038 88 R N -0.316 120.193 120.500 0.014 0.000 1.108 88 R HA -0.121 4.218 4.340 -0.001 0.000 0.425 88 R C -0.981 175.304 176.300 -0.024 0.000 1.347 88 R CA 0.869 56.958 56.100 -0.019 0.000 1.080 88 R CB -2.157 28.119 30.300 -0.039 0.000 3.248 88 R HN 0.741 nan 8.270 nan 0.000 0.507 89 T N 3.605 118.133 114.554 -0.043 0.000 4.393 89 T HA -0.125 4.224 4.350 -0.001 0.000 0.334 89 T C 0.583 175.219 174.700 -0.108 0.000 0.761 89 T CA 0.833 62.894 62.100 -0.065 0.000 1.979 89 T CB -1.068 67.771 68.868 -0.048 0.000 1.898 89 T HN 0.512 nan 8.240 nan 0.000 0.941 90 L N 0.785 121.938 121.223 -0.117 0.000 3.240 90 L HA 0.131 4.470 4.340 -0.001 0.000 0.241 90 L C 0.902 177.657 176.870 -0.192 0.000 1.473 90 L CA 0.627 55.365 54.840 -0.170 0.000 1.114 90 L CB -1.134 40.844 42.059 -0.135 0.000 1.479 90 L HN 0.424 nan 8.230 nan 0.000 0.451 91 K N -1.000 119.281 120.400 -0.199 0.000 2.513 91 K HA 0.369 4.689 4.320 -0.001 0.000 0.251 91 K C -1.351 175.196 176.600 -0.088 0.000 0.939 91 K CA -0.880 55.308 56.287 -0.165 0.000 0.793 91 K CB 0.897 33.266 32.500 -0.220 0.000 1.241 91 K HN -0.052 nan 8.250 nan 0.000 0.431 92 W N 2.303 123.697 121.300 0.156 0.000 2.343 92 W HA -0.063 4.596 4.660 -0.001 0.000 0.337 92 W C 1.313 177.909 176.519 0.128 0.000 1.320 92 W CA 0.350 57.796 57.345 0.167 0.000 1.290 92 W CB 0.599 30.192 29.460 0.222 0.000 1.206 92 W HN 0.857 nan 8.180 nan 0.000 0.565 93 S N 1.569 117.460 115.700 0.319 0.000 2.593 93 S HA 0.084 4.553 4.470 -0.001 0.000 0.217 93 S C 0.007 174.720 174.600 0.188 0.000 0.966 93 S CA -0.314 58.000 58.200 0.189 0.000 0.914 93 S CB -0.388 62.882 63.200 0.116 0.000 0.776 93 S HN 0.485 nan 8.310 nan 0.000 0.523 94 K N 0.028 120.577 120.400 0.249 0.000 2.482 94 K HA 0.489 4.809 4.320 -0.001 0.000 0.251 94 K C 0.045 176.669 176.600 0.040 0.000 0.936 94 K CA -0.954 55.400 56.287 0.112 0.000 0.791 94 K CB 1.295 33.832 32.500 0.062 0.000 1.213 94 K HN -0.168 nan 8.250 nan 0.000 0.428 95 M N 0.997 120.582 119.600 -0.025 0.000 2.419 95 M HA 0.015 4.494 4.480 -0.001 0.000 0.264 95 M C -0.415 175.694 176.300 -0.319 0.000 1.082 95 M CA 0.839 56.057 55.300 -0.136 0.000 1.119 95 M CB -1.069 31.489 32.600 -0.070 0.000 1.398 95 M HN 0.662 nan 8.290 nan 0.000 0.453 96 N N 1.290 119.828 118.700 -0.270 0.000 2.414 96 N HA 0.531 5.270 4.740 -0.001 0.000 0.256 96 N C -1.068 174.201 175.510 -0.401 0.000 1.029 96 N CA -0.069 52.782 53.050 -0.332 0.000 0.948 96 N CB 1.257 39.617 38.487 -0.212 0.000 1.102 96 N HN 0.099 nan 8.380 nan 0.000 0.496 97 L N 1.102 122.005 121.223 -0.534 0.000 2.341 97 L HA 0.620 4.959 4.340 -0.001 0.000 0.267 97 L C 0.205 176.892 176.870 -0.305 0.000 1.009 97 L CA -0.953 53.580 54.840 -0.512 0.000 0.819 97 L CB 2.093 43.749 42.059 -0.673 0.000 1.323 97 L HN 0.523 nan 8.230 nan 0.000 0.425 98 T N -1.742 112.668 114.554 -0.241 0.000 2.918 98 T HA 0.704 5.054 4.350 -0.001 0.000 0.286 98 T C -0.839 173.800 174.700 -0.101 0.000 1.026 98 T CA -0.653 61.343 62.100 -0.173 0.000 1.031 98 T CB 1.719 70.481 68.868 -0.177 0.000 1.046 98 T HN 0.493 nan 8.240 nan 0.000 0.479 99 Y N -0.676 119.456 120.300 -0.279 0.000 2.581 99 Y HA 0.830 5.379 4.550 -0.001 0.000 0.345 99 Y C -0.707 175.076 175.900 -0.195 0.000 1.036 99 Y CA -1.631 56.317 58.100 -0.253 0.000 1.042 99 Y CB 1.817 40.056 38.460 -0.369 0.000 1.289 99 Y HN 0.968 nan 8.280 nan 0.000 0.471 100 R N 3.012 123.459 120.500 -0.088 0.000 2.533 100 R HA 0.570 4.909 4.340 -0.001 0.000 0.288 100 R C -2.043 174.220 176.300 -0.062 0.000 1.039 100 R CA -0.729 55.280 56.100 -0.153 0.000 0.909 100 R CB 1.386 31.616 30.300 -0.115 0.000 1.195 100 R HN 0.947 nan 8.270 nan 0.000 0.438 101 I N 5.723 126.243 120.570 -0.083 0.000 2.294 101 I HA 0.069 4.239 4.170 -0.001 0.000 0.295 101 I C 1.282 177.347 176.117 -0.087 0.000 1.098 101 I CA -0.339 60.880 61.300 -0.135 0.000 1.277 101 I CB 1.466 39.365 38.000 -0.168 0.000 1.434 101 I HN 0.513 nan 8.210 nan 0.000 0.498 102 V N 5.550 125.434 119.914 -0.050 0.000 2.358 102 V HA -0.152 3.967 4.120 -0.001 0.000 0.246 102 V C 0.668 176.809 176.094 0.078 0.000 1.047 102 V CA 1.528 63.840 62.300 0.021 0.000 1.035 102 V CB -0.953 30.887 31.823 0.029 0.000 0.658 102 V HN 0.982 nan 8.190 nan 0.000 0.452 103 N N -2.349 116.403 118.700 0.087 0.000 2.972 103 N HA 0.410 5.150 4.740 -0.001 0.000 0.262 103 N C -1.543 174.087 175.510 0.200 0.000 1.478 103 N CA -0.889 52.289 53.050 0.213 0.000 0.841 103 N CB 1.162 39.782 38.487 0.221 0.000 1.512 103 N HN 0.044 nan 8.380 nan 0.000 0.548 104 Y N -1.452 118.976 120.300 0.213 0.000 2.512 104 Y HA 0.548 5.097 4.550 -0.001 0.000 0.348 104 Y C 0.486 176.226 175.900 -0.266 0.000 0.990 104 Y CA -0.808 57.331 58.100 0.064 0.000 1.033 104 Y CB 2.394 40.935 38.460 0.135 0.000 1.259 104 Y HN 0.623 nan 8.280 nan 0.000 0.461 105 T N 3.179 117.272 114.554 -0.768 0.000 2.913 105 T HA 0.167 4.516 4.350 -0.001 0.000 0.297 105 T C -1.751 172.836 174.700 -0.189 0.000 1.029 105 T CA -1.552 60.153 62.100 -0.658 0.000 1.104 105 T CB 0.704 68.987 68.868 -0.976 0.000 0.964 105 T HN 0.439 nan 8.240 nan 0.000 0.532 106 P HA 0.034 nan 4.420 nan 0.000 0.226 106 P C 0.645 177.922 177.300 -0.038 0.000 1.153 106 P CA 0.597 63.676 63.100 -0.036 0.000 0.777 106 P CB 0.190 31.882 31.700 -0.013 0.000 0.794 107 D N -1.419 118.961 120.400 -0.033 0.000 2.277 107 D HA 0.060 4.699 4.640 -0.001 0.000 0.208 107 D C 0.917 177.214 176.300 -0.006 0.000 0.962 107 D CA 1.036 55.034 54.000 -0.003 0.000 0.865 107 D CB 0.048 40.882 40.800 0.057 0.000 0.939 107 D HN 0.247 nan 8.370 nan 0.000 0.510 108 M N -0.641 118.947 119.600 -0.020 0.000 2.593 108 M HA 0.207 4.686 4.480 -0.001 0.000 0.290 108 M C -0.164 176.126 176.300 -0.017 0.000 1.244 108 M CA -0.752 54.542 55.300 -0.011 0.000 0.857 108 M CB 2.681 35.280 32.600 -0.002 0.000 1.738 108 M HN -0.254 nan 8.290 nan 0.000 0.461 109 T N -2.595 111.944 114.554 -0.026 0.000 2.856 109 T HA 0.146 4.495 4.350 -0.001 0.000 0.306 109 T C 0.962 175.683 174.700 0.034 0.000 1.062 109 T CA -0.187 61.873 62.100 -0.067 0.000 1.083 109 T CB 0.473 69.302 68.868 -0.064 0.000 0.984 109 T HN 0.592 nan 8.240 nan 0.000 0.542 110 H N 1.289 120.306 119.070 -0.088 0.000 2.289 110 H HA -0.077 4.479 4.556 -0.001 0.000 0.294 110 H C 2.672 178.045 175.328 0.076 0.000 1.095 110 H CA 2.022 57.983 56.048 -0.146 0.000 1.256 110 H CB -0.964 28.576 29.762 -0.369 0.000 1.359 110 H HN 0.670 nan 8.280 nan 0.000 0.487 111 S N 0.349 116.147 115.700 0.162 0.000 2.383 111 S HA -0.156 4.313 4.470 -0.001 0.000 0.229 111 S C 2.065 176.731 174.600 0.111 0.000 1.030 111 S CA 1.340 59.618 58.200 0.131 0.000 1.002 111 S CB -0.080 63.165 63.200 0.075 0.000 0.829 111 S HN 0.526 nan 8.310 nan 0.000 0.467 112 E N 0.196 120.443 120.200 0.078 0.000 2.072 112 E HA -0.090 4.259 4.350 -0.001 0.000 0.191 112 E C 2.108 178.717 176.600 0.016 0.000 0.985 112 E CA 1.068 57.489 56.400 0.036 0.000 0.801 112 E CB -0.113 29.596 29.700 0.015 0.000 0.750 112 E HN 0.273 nan 8.360 nan 0.000 0.452 113 V N 1.464 121.423 119.914 0.075 0.000 2.307 113 V HA -0.253 3.867 4.120 -0.001 0.000 0.245 113 V C 1.987 178.107 176.094 0.043 0.000 1.045 113 V CA 1.917 64.216 62.300 -0.003 0.000 1.024 113 V CB -0.446 31.520 31.823 0.239 0.000 0.651 113 V HN 0.224 nan 8.190 nan 0.000 0.449 114 E N -0.085 120.285 120.200 0.284 0.000 2.118 114 E HA -0.273 4.076 4.350 -0.001 0.000 0.195 114 E C 2.263 179.001 176.600 0.229 0.000 0.992 114 E CA 1.416 58.019 56.400 0.339 0.000 0.804 114 E CB -0.155 29.744 29.700 0.331 0.000 0.741 114 E HN 0.513 nan 8.360 nan 0.000 0.458 115 K N 0.613 121.087 120.400 0.122 0.000 2.057 115 K HA -0.098 4.221 4.320 -0.001 0.000 0.206 115 K C 2.138 178.746 176.600 0.014 0.000 1.050 115 K CA 1.064 57.390 56.287 0.065 0.000 0.935 115 K CB -0.070 32.445 32.500 0.024 0.000 0.715 115 K HN 0.087 nan 8.250 nan 0.000 0.439 116 A N 0.441 123.222 122.820 -0.066 0.000 1.933 116 A HA -0.106 4.214 4.320 -0.001 0.000 0.218 116 A C 1.942 179.494 177.584 -0.053 0.000 1.175 116 A CA 1.216 53.181 52.037 -0.120 0.000 0.628 116 A CB -0.743 18.096 19.000 -0.269 0.000 0.814 116 A HN 0.377 nan 8.150 nan 0.000 0.444 117 F N -0.388 119.593 119.950 0.052 0.000 2.163 117 F HA -0.077 4.449 4.527 -0.001 0.000 0.297 117 F C 2.339 178.216 175.800 0.129 0.000 1.094 117 F CA 1.357 59.391 58.000 0.057 0.000 1.290 117 F CB -0.064 38.993 39.000 0.095 0.000 1.017 117 F HN 0.143 nan 8.300 nan 0.000 0.483 118 K N 1.224 121.837 120.400 0.354 0.000 2.020 118 K HA -0.283 4.036 4.320 -0.001 0.000 0.212 118 K C 2.110 178.837 176.600 0.212 0.000 1.050 118 K CA 1.900 58.361 56.287 0.291 0.000 0.929 118 K CB -0.178 32.457 32.500 0.225 0.000 0.714 118 K HN 0.035 nan 8.250 nan 0.000 0.443 119 K N -0.283 120.185 120.400 0.113 0.000 2.057 119 K HA -0.136 4.184 4.320 -0.001 0.000 0.207 119 K C 1.937 178.645 176.600 0.180 0.000 1.049 119 K CA 1.377 57.670 56.287 0.010 0.000 0.931 119 K CB -0.231 32.066 32.500 -0.338 0.000 0.714 119 K HN 0.272 nan 8.250 nan 0.000 0.440 120 A N 0.213 123.210 122.820 0.295 0.000 1.933 120 A HA -0.100 4.219 4.320 -0.001 0.000 0.218 120 A C 1.957 179.611 177.584 0.117 0.000 1.175 120 A CA 1.214 53.337 52.037 0.143 0.000 0.628 120 A CB -0.764 18.184 19.000 -0.087 0.000 0.814 120 A HN 0.382 nan 8.150 nan 0.000 0.444 121 F N -0.195 119.857 119.950 0.171 0.000 2.146 121 F HA -0.115 4.411 4.527 -0.001 0.000 0.298 121 F C 2.343 178.195 175.800 0.086 0.000 1.096 121 F CA 1.696 59.624 58.000 -0.119 0.000 1.275 121 F CB -0.027 38.642 39.000 -0.552 0.000 1.008 121 F HN 0.132 nan 8.300 nan 0.000 0.480 122 K N 0.445 121.008 120.400 0.272 0.000 2.209 122 K HA -0.140 4.179 4.320 -0.001 0.000 0.204 122 K C 1.941 178.626 176.600 0.143 0.000 1.048 122 K CA 0.850 57.264 56.287 0.212 0.000 0.940 122 K CB -0.203 32.383 32.500 0.144 0.000 0.729 122 K HN 0.062 nan 8.250 nan 0.000 0.451 123 V N 0.071 120.005 119.914 0.033 0.000 2.324 123 V HA -0.269 3.850 4.120 -0.001 0.000 0.250 123 V C 1.533 177.531 176.094 -0.160 0.000 1.060 123 V CA 2.049 64.258 62.300 -0.151 0.000 1.042 123 V CB -0.418 31.136 31.823 -0.448 0.000 0.650 123 V HN 0.485 nan 8.190 nan 0.000 0.450 124 W N -0.380 121.038 121.300 0.197 0.000 2.630 124 W HA -0.015 4.644 4.660 -0.001 0.000 0.271 124 W C 2.678 179.335 176.519 0.229 0.000 1.244 124 W CA 0.718 58.192 57.345 0.216 0.000 1.353 124 W CB -0.328 29.281 29.460 0.249 0.000 1.080 124 W HN 0.268 nan 8.180 nan 0.000 0.594 125 S N -0.843 115.154 115.700 0.494 0.000 2.527 125 S HA -0.081 4.389 4.470 -0.001 0.000 0.222 125 S C 1.113 175.833 174.600 0.201 0.000 0.985 125 S CA 0.932 59.333 58.200 0.336 0.000 0.921 125 S CB -0.252 63.174 63.200 0.376 0.000 0.772 125 S HN 0.024 nan 8.310 nan 0.000 0.529 126 D N 1.972 122.483 120.400 0.186 0.000 2.183 126 D HA -0.016 4.624 4.640 -0.001 0.000 0.203 126 D C 1.840 178.212 176.300 0.121 0.000 0.969 126 D CA 1.360 55.436 54.000 0.127 0.000 0.842 126 D CB 0.104 40.965 40.800 0.102 0.000 0.957 126 D HN 0.544 nan 8.370 nan 0.000 0.484 127 V N -2.158 117.850 119.914 0.155 0.000 3.483 127 V HA 0.330 4.449 4.120 -0.001 0.000 0.301 127 V C 0.450 176.646 176.094 0.170 0.000 1.389 127 V CA 0.272 62.663 62.300 0.152 0.000 1.101 127 V CB -0.111 31.807 31.823 0.158 0.000 0.971 127 V HN 0.051 nan 8.190 nan 0.000 0.434 128 T N -3.424 111.228 114.554 0.164 0.000 2.838 128 T HA 0.634 4.983 4.350 -0.001 0.000 0.292 128 T C -2.683 172.058 174.700 0.069 0.000 1.113 128 T CA -1.296 60.885 62.100 0.136 0.000 1.008 128 T CB 1.534 70.485 68.868 0.138 0.000 1.259 128 T HN 0.020 nan 8.240 nan 0.000 0.520 129 P HA 0.289 nan 4.420 nan 0.000 0.249 129 P C 0.107 177.346 177.300 -0.101 0.000 1.229 129 P CA -0.204 62.893 63.100 -0.006 0.000 0.788 129 P CB -0.194 31.520 31.700 0.023 0.000 1.072 130 L N 1.660 122.774 121.223 -0.183 0.000 2.485 130 L HA 0.075 4.414 4.340 -0.001 0.000 0.275 130 L C 1.132 177.748 176.870 -0.424 0.000 1.207 130 L CA 0.428 55.014 54.840 -0.423 0.000 0.855 130 L CB -0.123 41.599 42.059 -0.562 0.000 1.114 130 L HN 0.181 nan 8.230 nan 0.000 0.485 131 N N 1.926 120.261 118.700 -0.607 0.000 2.235 131 N HA 0.447 5.186 4.740 -0.001 0.000 0.293 131 N C -1.628 173.442 175.510 -0.733 0.000 1.083 131 N CA -0.695 52.063 53.050 -0.486 0.000 0.801 131 N CB 1.969 40.328 38.487 -0.214 0.000 1.559 131 N HN 0.199 nan 8.380 nan 0.000 0.472 132 F N 0.460 120.292 119.950 -0.197 0.000 2.467 132 F HA 0.390 4.917 4.527 -0.001 0.000 0.336 132 F C 0.307 176.006 175.800 -0.168 0.000 1.123 132 F CA -0.449 57.365 58.000 -0.310 0.000 0.964 132 F CB 2.175 40.765 39.000 -0.683 0.000 1.136 132 F HN 0.388 nan 8.300 nan 0.000 0.447 133 T N 0.213 114.747 114.554 -0.034 0.000 2.807 133 T HA 0.523 4.873 4.350 -0.001 0.000 0.279 133 T C -0.539 173.951 174.700 -0.350 0.000 0.993 133 T CA -1.013 61.018 62.100 -0.116 0.000 0.970 133 T CB 1.846 70.634 68.868 -0.134 0.000 0.950 133 T HN 0.629 nan 8.240 nan 0.000 0.441 134 R N 2.736 122.924 120.500 -0.520 0.000 2.221 134 R HA 0.541 4.880 4.340 -0.001 0.000 0.327 134 R C -0.805 175.140 176.300 -0.591 0.000 1.033 134 R CA -0.635 54.871 56.100 -0.989 0.000 0.887 134 R CB 0.254 30.021 30.300 -0.888 0.000 1.057 134 R HN 0.670 nan 8.270 nan 0.000 0.455 135 L N 4.564 125.453 121.223 -0.557 0.000 2.309 135 L HA 0.315 4.655 4.340 -0.001 0.000 0.282 135 L C 1.097 177.753 176.870 -0.357 0.000 1.036 135 L CA -0.883 53.763 54.840 -0.324 0.000 0.806 135 L CB 1.800 43.740 42.059 -0.199 0.000 1.220 135 L HN 0.757 nan 8.230 nan 0.000 0.429 136 H N 0.061 119.066 119.070 -0.108 0.000 2.497 136 H HA 0.164 4.719 4.556 -0.001 0.000 0.282 136 H C -0.440 174.865 175.328 -0.038 0.000 1.003 136 H CA 0.499 56.513 56.048 -0.057 0.000 1.307 136 H CB 0.829 30.571 29.762 -0.034 0.000 1.437 136 H HN 0.601 nan 8.280 nan 0.000 0.544 137 D N -0.624 119.813 120.400 0.060 0.000 2.477 137 D HA 0.410 5.049 4.640 -0.001 0.000 0.234 137 D C 0.758 177.054 176.300 -0.007 0.000 1.048 137 D CA 0.121 54.138 54.000 0.028 0.000 0.959 137 D CB 3.009 43.829 40.800 0.032 0.000 1.408 137 D HN 0.335 nan 8.370 nan 0.000 0.496 138 G N -0.058 108.739 108.800 -0.005 0.000 2.698 138 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.225 138 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.225 138 G C -0.635 174.252 174.900 -0.022 0.000 1.345 138 G CA -0.779 44.314 45.100 -0.013 0.000 0.871 138 G HN 0.495 nan 8.290 nan 0.000 0.540 139 I N 1.694 122.251 120.570 -0.021 0.000 2.352 139 I HA 0.540 4.710 4.170 -0.001 0.000 0.290 139 I C 1.058 177.155 176.117 -0.033 0.000 1.036 139 I CA 0.303 61.589 61.300 -0.023 0.000 1.336 139 I CB 0.952 38.944 38.000 -0.013 0.000 1.407 139 I HN 0.952 nan 8.210 nan 0.000 0.497 140 A N 4.959 127.754 122.820 -0.040 0.000 2.282 140 A HA 0.396 4.715 4.320 -0.001 0.000 0.324 140 A C 0.710 178.279 177.584 -0.025 0.000 1.119 140 A CA -0.551 51.452 52.037 -0.058 0.000 0.880 140 A CB 0.639 19.584 19.000 -0.091 0.000 1.294 140 A HN 0.710 nan 8.150 nan 0.000 0.493 141 D N -0.367 120.000 120.400 -0.055 0.000 2.097 141 D HA -0.019 4.620 4.640 -0.001 0.000 0.197 141 D C 0.141 176.486 176.300 0.075 0.000 0.984 141 D CA 1.673 55.655 54.000 -0.031 0.000 0.826 141 D CB 0.014 40.633 40.800 -0.302 0.000 0.973 141 D HN 0.441 nan 8.370 nan 0.000 0.460 142 I N 2.106 122.695 120.570 0.031 0.000 2.337 142 I HA 0.091 4.260 4.170 -0.001 0.000 0.285 142 I C -0.138 176.020 176.117 0.069 0.000 1.041 142 I CA -0.308 61.045 61.300 0.089 0.000 1.199 142 I CB 1.083 39.115 38.000 0.053 0.000 1.370 142 I HN -0.255 nan 8.210 nan 0.000 0.470 143 M N 7.116 126.758 119.600 0.070 0.000 2.146 143 M HA 0.462 4.942 4.480 -0.001 0.000 0.357 143 M C -0.382 175.964 176.300 0.076 0.000 1.261 143 M CA -0.119 55.212 55.300 0.051 0.000 1.106 143 M CB 1.034 33.658 32.600 0.039 0.000 1.612 143 M HN 0.374 nan 8.290 nan 0.000 0.470 144 I N 2.807 123.388 120.570 0.018 0.000 2.406 144 I HA 0.465 4.634 4.170 -0.001 0.000 0.290 144 I C -0.084 176.003 176.117 -0.051 0.000 0.999 144 I CA -0.314 60.964 61.300 -0.036 0.000 1.124 144 I CB 1.889 39.701 38.000 -0.314 0.000 1.289 144 I HN 0.749 nan 8.210 nan 0.000 0.441 145 S N 4.489 120.194 115.700 0.008 0.000 2.579 145 S HA 0.693 5.162 4.470 -0.001 0.000 0.272 145 S C -1.055 173.457 174.600 -0.147 0.000 1.141 145 S CA -0.870 57.312 58.200 -0.030 0.000 0.843 145 S CB 1.591 64.806 63.200 0.025 0.000 1.122 145 S HN 0.275 nan 8.310 nan 0.000 0.468 146 F N 0.531 120.538 119.950 0.094 0.000 2.422 146 F HA 0.846 5.373 4.527 -0.000 0.000 0.333 146 F C 1.075 176.908 175.800 0.056 0.000 1.095 146 F CA 0.179 58.240 58.000 0.101 0.000 1.038 146 F CB 2.185 41.234 39.000 0.082 0.000 1.156 146 F HN 1.114 nan 8.300 nan 0.000 0.483 147 G N 1.803 110.721 108.800 0.197 0.000 2.608 147 G HA2 0.654 4.614 3.960 -0.001 0.000 0.291 147 G HA3 0.654 4.614 3.960 -0.001 0.000 0.291 147 G C -1.807 173.226 174.900 0.221 0.000 1.425 147 G CA -0.855 44.334 45.100 0.148 0.000 0.787 147 G HN 0.779 nan 8.290 nan 0.000 0.484 148 I N -3.181 117.552 120.570 0.272 0.000 3.002 148 I HA 0.782 4.951 4.170 -0.001 0.000 0.310 148 I C 0.319 176.674 176.117 0.398 0.000 1.087 148 I CA -1.102 60.395 61.300 0.328 0.000 1.017 148 I CB 2.196 40.316 38.000 0.199 0.000 1.226 148 I HN 0.580 nan 8.210 nan 0.000 0.443 149 K N 0.941 121.573 120.400 0.387 0.000 2.086 149 K HA -0.235 4.085 4.320 -0.001 0.000 0.169 149 K C 0.004 176.762 176.600 0.264 0.000 1.526 149 K CA 1.203 57.658 56.287 0.281 0.000 0.602 149 K CB -1.297 31.305 32.500 0.170 0.000 0.605 149 K HN 0.857 nan 8.250 nan 0.000 0.921 150 E N 3.083 123.343 120.200 0.101 0.000 2.328 150 E HA -0.008 4.341 4.350 -0.001 0.000 0.265 150 E C 0.688 177.278 176.600 -0.017 0.000 1.057 150 E CA 0.496 56.859 56.400 -0.062 0.000 0.916 150 E CB -0.196 29.439 29.700 -0.107 0.000 0.993 150 E HN 0.594 nan 8.360 nan 0.000 0.446 151 H N 2.390 121.434 119.070 -0.043 0.000 2.885 151 H HA 0.331 4.886 4.556 -0.001 0.000 0.254 151 H C 0.769 176.066 175.328 -0.051 0.000 1.185 151 H CA 0.199 56.234 56.048 -0.022 0.000 1.029 151 H CB 0.497 30.274 29.762 0.025 0.000 1.743 151 H HN 0.570 nan 8.280 nan 0.000 0.632 152 G N 2.420 111.034 108.800 -0.310 0.000 2.175 152 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.182 152 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.182 152 G C 0.092 174.937 174.900 -0.091 0.000 1.003 152 G CA 0.233 45.227 45.100 -0.176 0.000 0.666 152 G HN 0.544 nan 8.290 nan 0.000 0.506 153 D N -1.088 119.199 120.400 -0.188 0.000 2.527 153 D HA 0.331 4.970 4.640 -0.001 0.000 0.224 153 D C 1.027 177.387 176.300 0.101 0.000 1.217 153 D CA -0.675 53.348 54.000 0.038 0.000 0.819 153 D CB -0.602 40.456 40.800 0.429 0.000 1.061 153 D HN 0.557 nan 8.370 nan 0.000 0.515 154 F N -0.373 119.536 119.950 -0.067 0.000 3.084 154 F HA -0.267 4.259 4.527 -0.001 0.000 0.286 154 F C -0.637 175.028 175.800 -0.224 0.000 0.855 154 F CA 0.427 58.345 58.000 -0.137 0.000 1.091 154 F CB -2.296 36.603 39.000 -0.167 0.000 1.177 154 F HN 0.109 nan 8.300 nan 0.000 0.542 155 Y N 0.655 120.896 120.300 -0.099 0.000 2.747 155 Y HA 0.343 4.892 4.550 -0.001 0.000 0.362 155 Y C -1.980 173.817 175.900 -0.171 0.000 1.026 155 Y CA -2.573 55.437 58.100 -0.149 0.000 1.135 155 Y CB 0.454 38.727 38.460 -0.311 0.000 1.175 155 Y HN -0.164 nan 8.280 nan 0.000 0.643 156 P HA 0.036 nan 4.420 nan 0.000 0.272 156 P C -0.388 176.989 177.300 0.128 0.000 1.223 156 P CA 0.092 63.198 63.100 0.010 0.000 0.784 156 P CB 1.041 32.763 31.700 0.036 0.000 0.923 157 F N 1.469 121.614 119.950 0.324 0.000 2.370 157 F HA 0.161 4.688 4.527 -0.001 0.000 0.319 157 F C 1.598 177.486 175.800 0.148 0.000 1.129 157 F CA -0.050 58.091 58.000 0.235 0.000 1.109 157 F CB 0.282 39.400 39.000 0.197 0.000 1.262 157 F HN 0.325 nan 8.300 nan 0.000 0.534 158 D N -0.909 119.694 120.400 0.338 0.000 2.501 158 D HA 0.357 4.996 4.640 -0.001 0.000 0.224 158 D C 0.781 177.154 176.300 0.122 0.000 1.202 158 D CA 0.372 54.484 54.000 0.187 0.000 0.829 158 D CB 0.071 40.962 40.800 0.151 0.000 1.023 158 D HN 0.751 nan 8.370 nan 0.000 0.499 159 G N 0.974 109.843 108.800 0.116 0.000 2.615 159 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.218 159 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.218 159 G C -2.693 172.217 174.900 0.015 0.000 1.339 159 G CA -0.766 44.370 45.100 0.061 0.000 0.884 159 G HN 0.226 nan 8.290 nan 0.000 0.559 160 P HA 0.404 nan 4.420 nan 0.000 0.267 160 P C 0.640 177.934 177.300 -0.011 0.000 1.200 160 P CA 1.276 64.360 63.100 -0.025 0.000 0.772 160 P CB 0.694 32.380 31.700 -0.024 0.000 0.855 161 S N 0.385 116.081 115.700 -0.007 0.000 3.513 161 S HA -0.008 4.461 4.470 -0.001 0.000 0.636 161 S C 0.918 175.506 174.600 -0.021 0.000 2.452 161 S CA 0.946 59.158 58.200 0.020 0.000 2.644 161 S CB -1.933 61.288 63.200 0.036 0.000 0.331 161 S HN 1.185 nan 8.310 nan 0.000 1.787 162 G N 0.512 109.311 108.800 -0.001 0.000 2.556 162 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.283 162 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.283 162 G C -0.132 174.751 174.900 -0.028 0.000 1.177 162 G CA 0.194 45.297 45.100 0.005 0.000 0.978 162 G HN 1.473 nan 8.290 nan 0.000 0.554 163 L N 1.382 122.627 121.223 0.037 0.000 2.540 163 L HA 0.213 4.552 4.340 -0.001 0.000 0.276 163 L C 1.821 178.647 176.870 -0.074 0.000 1.212 163 L CA -0.034 54.849 54.840 0.073 0.000 0.893 163 L CB 0.270 42.503 42.059 0.289 0.000 1.138 163 L HN 0.496 nan 8.230 nan 0.000 0.491 164 L N 3.041 124.172 121.223 -0.153 0.000 2.425 164 L HA 0.468 4.808 4.340 -0.001 0.000 0.215 164 L C 0.717 177.485 176.870 -0.170 0.000 1.065 164 L CA 0.325 54.987 54.840 -0.297 0.000 0.842 164 L CB 0.004 41.801 42.059 -0.436 0.000 1.033 164 L HN 0.809 nan 8.230 nan 0.000 0.474 165 A N -0.676 122.078 122.820 -0.109 0.000 2.522 165 A HA 0.570 4.889 4.320 -0.001 0.000 0.291 165 A C -1.587 175.983 177.584 -0.023 0.000 1.039 165 A CA -0.645 51.265 52.037 -0.213 0.000 0.643 165 A CB 0.844 19.531 19.000 -0.522 0.000 1.310 165 A HN 0.310 nan 8.150 nan 0.000 0.436 166 H N -0.863 118.173 119.070 -0.056 0.000 3.016 166 H HA 0.883 5.439 4.556 -0.001 0.000 0.362 166 H C -0.723 174.326 175.328 -0.466 0.000 1.233 166 H CA -0.553 55.346 56.048 -0.248 0.000 1.124 166 H CB 1.668 31.233 29.762 -0.328 0.000 1.850 166 H HN 1.699 nan 8.280 nan 0.000 0.549 167 A N 1.626 124.262 122.820 -0.307 0.000 2.498 167 A HA 0.611 4.930 4.320 -0.001 0.000 0.298 167 A C -1.768 175.546 177.584 -0.451 0.000 1.075 167 A CA -0.763 51.079 52.037 -0.325 0.000 0.714 167 A CB 1.490 20.450 19.000 -0.066 0.000 1.299 167 A HN 0.447 nan 8.150 nan 0.000 0.407 168 F N 1.410 121.294 119.950 -0.111 0.000 2.399 168 F HA 0.499 5.025 4.527 -0.001 0.000 0.334 168 F C -1.896 173.840 175.800 -0.105 0.000 1.097 168 F CA -1.967 55.948 58.000 -0.143 0.000 1.076 168 F CB 1.271 40.205 39.000 -0.111 0.000 1.162 168 F HN 0.295 nan 8.300 nan 0.000 0.495 169 P HA -0.017 nan 4.420 nan 0.000 0.269 169 P C -2.500 174.704 177.300 -0.161 0.000 1.205 169 P CA -0.628 62.430 63.100 -0.070 0.000 0.780 169 P CB -0.186 31.457 31.700 -0.094 0.000 0.858 170 P HA 0.263 nan 4.420 nan 0.000 0.269 170 P C 0.214 177.049 177.300 -0.776 0.000 1.211 170 P CA 0.909 63.429 63.100 -0.967 0.000 0.781 170 P CB 0.221 31.110 31.700 -1.351 0.000 0.877 171 G N 0.761 108.965 108.800 -0.993 0.000 2.339 171 G HA2 0.138 4.098 3.960 -0.001 0.000 0.381 171 G HA3 0.138 4.098 3.960 -0.001 0.000 0.381 171 G C -3.297 171.507 174.900 -0.161 0.000 1.400 171 G CA -0.936 43.912 45.100 -0.421 0.000 1.002 171 G HN 0.399 nan 8.290 nan 0.000 0.633 172 P HA 0.181 nan 4.420 nan 0.000 0.273 172 P C 0.763 178.095 177.300 0.053 0.000 1.250 172 P CA 0.324 63.458 63.100 0.057 0.000 0.793 172 P CB 0.484 32.210 31.700 0.042 0.000 1.011 173 N N -0.386 118.355 118.700 0.067 0.000 1.293 173 N HA -0.305 4.434 4.740 -0.001 0.000 0.140 173 N C 1.302 176.824 175.510 0.021 0.000 0.753 173 N CA 1.736 54.817 53.050 0.052 0.000 0.979 173 N CB -1.851 36.702 38.487 0.111 0.000 1.228 173 N HN 0.530 nan 8.380 nan 0.000 0.509 174 Y N 1.809 122.025 120.300 -0.140 0.000 2.384 174 Y HA 0.003 4.552 4.550 -0.001 0.000 0.289 174 Y C 2.032 177.792 175.900 -0.233 0.000 1.152 174 Y CA 0.888 58.814 58.100 -0.289 0.000 1.258 174 Y CB -0.472 37.590 38.460 -0.663 0.000 0.979 174 Y HN 0.465 nan 8.280 nan 0.000 0.549 175 G N -0.459 108.342 108.800 0.002 0.000 2.340 175 G HA2 0.329 4.288 3.960 -0.001 0.000 0.245 175 G HA3 0.329 4.288 3.960 -0.001 0.000 0.245 175 G C 1.088 176.087 174.900 0.165 0.000 1.294 175 G CA 0.264 45.386 45.100 0.036 0.000 0.896 175 G HN 0.593 nan 8.290 nan 0.000 0.522 176 G N 2.116 111.051 108.800 0.225 0.000 2.234 176 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.260 176 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.260 176 G C 0.256 175.335 174.900 0.298 0.000 0.987 176 G CA 0.408 45.750 45.100 0.404 0.000 0.625 176 G HN 0.784 nan 8.290 nan 0.000 0.532 177 D N 1.073 121.625 120.400 0.252 0.000 2.372 177 D HA 0.600 5.239 4.640 -0.001 0.000 0.243 177 D C 0.478 176.789 176.300 0.019 0.000 1.121 177 D CA 1.063 55.154 54.000 0.150 0.000 0.898 177 D CB 1.395 42.277 40.800 0.137 0.000 1.202 177 D HN 0.850 nan 8.370 nan 0.000 0.428 178 A N 2.551 125.350 122.820 -0.035 0.000 2.335 178 A HA 0.487 4.806 4.320 -0.001 0.000 0.304 178 A C -1.001 176.471 177.584 -0.186 0.000 1.118 178 A CA -0.648 51.289 52.037 -0.167 0.000 0.757 178 A CB 0.513 19.557 19.000 0.072 0.000 1.188 178 A HN 0.667 nan 8.150 nan 0.000 0.460 179 H N 0.672 119.535 119.070 -0.345 0.000 2.492 179 H HA 0.626 5.182 4.556 -0.001 0.000 0.345 179 H C -1.515 173.489 175.328 -0.540 0.000 1.136 179 H CA -0.549 55.332 56.048 -0.278 0.000 1.202 179 H CB 1.887 31.560 29.762 -0.148 0.000 1.524 179 H HN 0.572 nan 8.280 nan 0.000 0.506 180 F N 0.757 120.585 119.950 -0.203 0.000 2.507 180 F HA 0.108 4.634 4.527 -0.001 0.000 0.325 180 F C 0.131 175.755 175.800 -0.293 0.000 1.116 180 F CA -1.025 56.774 58.000 -0.334 0.000 0.930 180 F CB 1.443 40.016 39.000 -0.711 0.000 1.146 180 F HN 0.514 nan 8.300 nan 0.000 0.447 181 D N 2.539 122.654 120.400 -0.475 0.000 2.342 181 D HA -0.017 4.622 4.640 -0.001 0.000 0.260 181 D C 0.532 176.891 176.300 0.098 0.000 1.278 181 D CA 0.391 53.947 54.000 -0.740 0.000 0.910 181 D CB 0.479 40.683 40.800 -0.993 0.000 1.079 181 D HN 0.447 nan 8.370 nan 0.000 0.496 182 D N 2.419 122.944 120.400 0.208 0.000 2.352 182 D HA -0.059 4.580 4.640 -0.001 0.000 0.232 182 D C 0.325 176.696 176.300 0.118 0.000 1.055 182 D CA 0.148 54.344 54.000 0.327 0.000 0.891 182 D CB 0.368 41.352 40.800 0.305 0.000 0.897 182 D HN 0.417 nan 8.370 nan 0.000 0.529 183 D N 0.155 120.570 120.400 0.025 0.000 2.349 183 D HA -0.020 4.619 4.640 -0.001 0.000 0.215 183 D C 0.359 176.592 176.300 -0.111 0.000 1.016 183 D CA 0.309 54.295 54.000 -0.023 0.000 0.870 183 D CB 0.491 41.292 40.800 0.001 0.000 0.917 183 D HN 0.245 nan 8.370 nan 0.000 0.524 184 E N 0.539 120.605 120.200 -0.224 0.000 2.349 184 E HA 0.192 4.541 4.350 -0.001 0.000 0.265 184 E C 0.123 176.405 176.600 -0.530 0.000 1.064 184 E CA -0.045 56.090 56.400 -0.442 0.000 0.886 184 E CB 0.769 29.959 29.700 -0.850 0.000 1.036 184 E HN -0.160 nan 8.360 nan 0.000 0.413 185 T N 1.949 116.232 114.554 -0.452 0.000 2.780 185 T HA 0.270 4.620 4.350 -0.001 0.000 0.294 185 T C -0.424 174.001 174.700 -0.459 0.000 0.949 185 T CA -0.322 61.572 62.100 -0.343 0.000 1.074 185 T CB 0.157 68.902 68.868 -0.205 0.000 0.910 185 T HN 0.232 nan 8.240 nan 0.000 0.501 186 W N 2.254 123.548 121.300 -0.010 0.000 2.520 186 W HA 0.548 5.207 4.660 -0.001 0.000 0.323 186 W C 0.655 177.151 176.519 -0.037 0.000 1.062 186 W CA -0.724 56.618 57.345 -0.005 0.000 1.215 186 W CB 1.456 30.909 29.460 -0.012 0.000 1.340 186 W HN 0.722 nan 8.180 nan 0.000 0.516 187 T N -2.087 112.611 114.554 0.240 0.000 2.841 187 T HA 0.456 4.805 4.350 -0.001 0.000 0.296 187 T C -0.004 174.769 174.700 0.121 0.000 1.166 187 T CA -0.948 61.217 62.100 0.109 0.000 1.007 187 T CB 1.410 70.291 68.868 0.021 0.000 1.253 187 T HN 0.250 nan 8.240 nan 0.000 0.511 188 S N 0.190 115.935 115.700 0.075 0.000 2.588 188 S HA 0.512 4.981 4.470 -0.001 0.000 0.245 188 S C 0.632 175.290 174.600 0.097 0.000 1.021 188 S CA -0.200 58.053 58.200 0.089 0.000 1.006 188 S CB -0.798 62.429 63.200 0.044 0.000 0.830 188 S HN 1.123 nan 8.310 nan 0.000 0.468 189 S N 0.934 116.673 115.700 0.064 0.000 3.359 189 S HA 0.498 4.968 4.470 -0.001 0.000 0.323 189 S C 0.873 175.336 174.600 -0.228 0.000 1.143 189 S CA 0.085 58.290 58.200 0.008 0.000 0.989 189 S CB 0.343 63.529 63.200 -0.023 0.000 1.375 189 S HN 0.240 nan 8.310 nan 0.000 0.728 190 S N -0.422 115.018 115.700 -0.434 0.000 2.501 190 S HA 0.228 4.697 4.470 -0.001 0.000 0.220 190 S C 0.627 174.958 174.600 -0.449 0.000 0.997 190 S CA -0.096 57.586 58.200 -0.863 0.000 0.919 190 S CB -0.542 62.291 63.200 -0.612 0.000 0.778 190 S HN 0.648 nan 8.310 nan 0.000 0.523 191 K N 1.553 121.790 120.400 -0.270 0.000 2.319 191 K HA 0.372 4.691 4.320 -0.001 0.000 0.265 191 K C 1.450 177.897 176.600 -0.255 0.000 1.000 191 K CA 0.710 56.867 56.287 -0.217 0.000 0.943 191 K CB -0.007 32.405 32.500 -0.146 0.000 0.950 191 K HN 0.267 nan 8.250 nan 0.000 0.485 192 G N 2.159 110.765 108.800 -0.323 0.000 2.685 192 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.329 192 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.329 192 G C -0.774 173.680 174.900 -0.742 0.000 1.271 192 G CA 0.656 45.471 45.100 -0.475 0.000 1.003 192 G HN 0.649 nan 8.290 nan 0.000 0.549 193 Y N 0.913 120.992 120.300 -0.369 0.000 2.376 193 Y HA 0.472 5.021 4.550 -0.001 0.000 0.340 193 Y C 0.567 176.505 175.900 0.064 0.000 0.965 193 Y CA -0.746 57.142 58.100 -0.352 0.000 1.078 193 Y CB 1.571 39.613 38.460 -0.697 0.000 1.193 193 Y HN 0.565 nan 8.280 nan 0.000 0.452 194 N N 3.660 122.599 118.700 0.397 0.000 2.438 194 N HA -0.063 4.676 4.740 -0.001 0.000 0.267 194 N C 0.800 176.585 175.510 0.457 0.000 1.222 194 N CA 0.061 53.368 53.050 0.428 0.000 0.930 194 N CB 0.801 39.621 38.487 0.556 0.000 1.083 194 N HN 0.807 nan 8.380 nan 0.000 0.476 195 L N 6.946 128.384 121.223 0.358 0.000 2.012 195 L HA -0.130 4.209 4.340 -0.001 0.000 0.210 195 L C 1.963 178.759 176.870 -0.123 0.000 1.073 195 L CA 1.760 56.626 54.840 0.043 0.000 0.748 195 L CB -1.094 40.824 42.059 -0.235 0.000 0.891 195 L HN 0.703 nan 8.230 nan 0.000 0.431 196 F N -0.852 118.999 119.950 -0.164 0.000 2.095 196 F HA -0.279 4.247 4.527 -0.002 0.000 0.298 196 F C 2.096 177.791 175.800 -0.174 0.000 1.104 196 F CA 1.853 59.720 58.000 -0.221 0.000 1.232 196 F CB -0.426 38.464 39.000 -0.184 0.000 0.987 196 F HN 0.157 nan 8.300 nan 0.000 0.475 197 L N 0.344 121.256 121.223 -0.518 0.000 2.017 197 L HA -0.156 4.183 4.340 -0.001 0.000 0.208 197 L C 2.346 179.108 176.870 -0.180 0.000 1.073 197 L CA 1.521 56.071 54.840 -0.485 0.000 0.745 197 L CB -0.830 41.269 42.059 0.068 0.000 0.894 197 L HN 0.146 nan 8.230 nan 0.000 0.432 198 V N -0.611 119.343 119.914 0.068 0.000 2.358 198 V HA -0.237 3.882 4.120 -0.001 0.000 0.246 198 V C 2.671 178.762 176.094 -0.004 0.000 1.047 198 V CA 1.451 63.833 62.300 0.138 0.000 1.035 198 V CB -1.177 30.844 31.823 0.329 0.000 0.658 198 V HN 0.540 nan 8.190 nan 0.000 0.452 199 A N 0.029 122.755 122.820 -0.158 0.000 1.933 199 A HA -0.081 4.238 4.320 -0.001 0.000 0.218 199 A C 2.414 179.462 177.584 -0.893 0.000 1.175 199 A CA 1.966 53.702 52.037 -0.501 0.000 0.628 199 A CB -0.668 18.012 19.000 -0.533 0.000 0.814 199 A HN 0.551 nan 8.150 nan 0.000 0.444 200 A N -0.791 121.679 122.820 -0.584 0.000 1.877 200 A HA -0.161 4.158 4.320 -0.001 0.000 0.216 200 A C 2.006 179.610 177.584 0.034 0.000 1.186 200 A CA 2.019 53.841 52.037 -0.359 0.000 0.620 200 A CB -0.937 17.617 19.000 -0.742 0.000 0.822 200 A HN 0.792 nan 8.150 nan 0.000 0.443 201 H N -0.342 118.659 119.070 -0.116 0.000 2.319 201 H HA -0.122 4.433 4.556 -0.001 0.000 0.299 201 H C 1.975 177.217 175.328 -0.143 0.000 1.092 201 H CA 1.983 58.015 56.048 -0.027 0.000 1.302 201 H CB 0.072 29.835 29.762 0.001 0.000 1.373 201 H HN 0.362 nan 8.280 nan 0.000 0.497 202 E N 0.354 120.528 120.200 -0.043 0.000 2.077 202 E HA -0.168 4.181 4.350 -0.001 0.000 0.193 202 E C 2.297 178.887 176.600 -0.016 0.000 0.989 202 E CA 1.082 57.438 56.400 -0.075 0.000 0.800 202 E CB -0.531 29.035 29.700 -0.223 0.000 0.746 202 E HN 0.637 nan 8.360 nan 0.000 0.452 203 F N 0.415 120.311 119.950 -0.090 0.000 2.365 203 F HA -0.060 4.466 4.527 -0.001 0.000 0.300 203 F C 2.362 177.951 175.800 -0.351 0.000 1.090 203 F CA 0.204 58.097 58.000 -0.178 0.000 1.408 203 F CB -0.208 38.633 39.000 -0.265 0.000 1.060 203 F HN 0.127 nan 8.300 nan 0.000 0.534 204 G N -0.085 108.592 108.800 -0.205 0.000 2.418 204 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.217 204 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.217 204 G C 1.308 175.974 174.900 -0.391 0.000 1.158 204 G CA 0.697 45.446 45.100 -0.586 0.000 0.771 204 G HN 0.313 nan 8.290 nan 0.000 0.545 205 H N 1.009 119.945 119.070 -0.225 0.000 2.353 205 H HA -0.011 4.544 4.556 -0.001 0.000 0.300 205 H C 2.999 178.274 175.328 -0.087 0.000 1.090 205 H CA 1.380 57.313 56.048 -0.192 0.000 1.327 205 H CB -0.613 29.018 29.762 -0.217 0.000 1.383 205 H HN 0.273 nan 8.280 nan 0.000 0.508 206 S N 0.449 116.221 115.700 0.120 0.000 2.419 206 S HA -0.069 4.400 4.470 -0.001 0.000 0.235 206 S C 2.121 176.924 174.600 0.339 0.000 1.019 206 S CA 0.748 59.081 58.200 0.221 0.000 0.982 206 S CB -0.114 63.244 63.200 0.263 0.000 0.789 206 S HN 0.276 nan 8.310 nan 0.000 0.490 207 L N -0.184 121.146 121.223 0.180 0.000 2.640 207 L HA 0.323 4.663 4.340 -0.001 0.000 0.230 207 L C 1.598 178.618 176.870 0.251 0.000 1.123 207 L CA 0.378 55.404 54.840 0.309 0.000 0.900 207 L CB 0.216 42.278 42.059 0.004 0.000 1.146 207 L HN 0.476 nan 8.230 nan 0.000 0.484 208 G N -0.080 108.750 108.800 0.051 0.000 2.205 208 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.180 208 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.180 208 G C 0.086 174.964 174.900 -0.037 0.000 1.004 208 G CA -0.647 44.443 45.100 -0.016 0.000 0.670 208 G HN 0.088 nan 8.290 nan 0.000 0.496 209 L N 1.574 122.760 121.223 -0.062 0.000 2.290 209 L HA 0.496 4.836 4.340 -0.001 0.000 0.284 209 L C 0.596 177.462 176.870 -0.007 0.000 1.078 209 L CA -0.646 54.157 54.840 -0.062 0.000 0.815 209 L CB 1.051 43.034 42.059 -0.127 0.000 1.162 209 L HN 0.145 nan 8.230 nan 0.000 0.435 210 D N 0.736 121.133 120.400 -0.005 0.000 2.469 210 D HA 0.165 4.805 4.640 -0.001 0.000 0.278 210 D C -0.117 176.181 176.300 -0.003 0.000 1.231 210 D CA -0.305 53.678 54.000 -0.028 0.000 1.075 210 D CB 0.536 41.317 40.800 -0.031 0.000 1.121 210 D HN 0.359 nan 8.370 nan 0.000 0.571 211 H N -0.897 118.269 119.070 0.161 0.000 2.707 211 H HA 0.320 4.875 4.556 -0.001 0.000 0.359 211 H C -0.082 175.319 175.328 0.122 0.000 1.113 211 H CA -0.060 56.078 56.048 0.150 0.000 1.422 211 H CB 0.847 30.675 29.762 0.111 0.000 1.443 211 H HN 0.053 nan 8.280 nan 0.000 0.591 212 S N 1.104 116.992 115.700 0.313 0.000 2.593 212 S HA 0.196 4.666 4.470 -0.001 0.000 0.297 212 S C 0.743 175.555 174.600 0.354 0.000 1.112 212 S CA -0.927 57.438 58.200 0.275 0.000 1.043 212 S CB 1.192 64.553 63.200 0.269 0.000 1.054 212 S HN 0.720 nan 8.310 nan 0.000 0.516 213 K N 1.013 121.586 120.400 0.287 0.000 2.393 213 K HA 0.106 4.426 4.320 -0.001 0.000 0.193 213 K C -0.197 176.580 176.600 0.295 0.000 1.026 213 K CA 0.043 56.530 56.287 0.333 0.000 1.064 213 K CB 0.136 32.752 32.500 0.193 0.000 0.833 213 K HN 0.569 nan 8.250 nan 0.000 0.521 214 D N 1.495 122.014 120.400 0.199 0.000 2.338 214 D HA 0.027 4.666 4.640 -0.001 0.000 0.255 214 D C -1.968 174.188 176.300 -0.239 0.000 1.237 214 D CA -2.167 51.840 54.000 0.012 0.000 0.883 214 D CB 1.455 42.273 40.800 0.031 0.000 1.087 214 D HN -0.084 nan 8.370 nan 0.000 0.485 215 P HA -0.004 nan 4.420 nan 0.000 0.223 215 P C 1.045 177.911 177.300 -0.723 0.000 1.144 215 P CA 0.670 62.944 63.100 -1.376 0.000 0.783 215 P CB 0.333 31.553 31.700 -0.800 0.000 0.771 216 G N -1.202 107.392 108.800 -0.343 0.000 2.986 216 G HA2 0.285 4.244 3.960 -0.001 0.000 0.213 216 G HA3 0.285 4.244 3.960 -0.001 0.000 0.213 216 G C 0.529 175.371 174.900 -0.097 0.000 1.156 216 G CA 0.228 45.214 45.100 -0.190 0.000 0.763 216 G HN 0.389 nan 8.290 nan 0.000 0.547 217 A N 0.113 122.916 122.820 -0.029 0.000 2.371 217 A HA 0.511 4.831 4.320 -0.001 0.000 0.257 217 A C 1.352 179.033 177.584 0.162 0.000 1.089 217 A CA -0.508 51.577 52.037 0.080 0.000 0.794 217 A CB 0.689 19.779 19.000 0.150 0.000 1.029 217 A HN 0.271 nan 8.150 nan 0.000 0.488 218 L N 1.585 122.906 121.223 0.163 0.000 2.127 218 L HA -0.115 4.225 4.340 -0.001 0.000 0.211 218 L C 1.763 178.872 176.870 0.397 0.000 1.089 218 L CA 1.879 56.867 54.840 0.245 0.000 0.757 218 L CB -0.320 41.873 42.059 0.223 0.000 0.899 218 L HN 0.678 nan 8.230 nan 0.000 0.434 219 M N -1.185 118.614 119.600 0.331 0.000 2.563 219 M HA 0.064 4.543 4.480 -0.001 0.000 0.231 219 M C 0.072 176.661 176.300 0.482 0.000 1.136 219 M CA -0.333 55.140 55.300 0.288 0.000 1.026 219 M CB -1.304 31.378 32.600 0.138 0.000 1.597 219 M HN 0.066 nan 8.290 nan 0.000 0.495 220 F N 2.664 122.788 119.950 0.289 0.000 2.543 220 F HA 0.163 4.689 4.527 -0.001 0.000 0.375 220 F C -1.365 174.578 175.800 0.237 0.000 1.075 220 F CA -1.855 56.275 58.000 0.216 0.000 1.225 220 F CB 0.531 39.598 39.000 0.112 0.000 1.099 220 F HN 0.015 nan 8.300 nan 0.000 0.561 221 P HA -0.209 nan 4.420 nan 0.000 0.218 221 P C -0.110 176.998 177.300 -0.321 0.000 1.150 221 P CA 1.611 64.382 63.100 -0.550 0.000 0.841 221 P CB 0.037 31.253 31.700 -0.807 0.000 0.784 222 I N -1.849 118.561 120.570 -0.267 0.000 2.336 222 I HA 0.136 4.305 4.170 -0.001 0.000 0.292 222 I C 0.108 176.325 176.117 0.165 0.000 0.991 222 I CA -1.114 60.186 61.300 0.000 0.000 1.227 222 I CB 0.421 38.469 38.000 0.079 0.000 1.366 222 I HN -0.135 nan 8.210 nan 0.000 0.466 223 Y N 6.677 127.002 120.300 0.042 0.000 2.569 223 Y HA 0.285 4.834 4.550 -0.001 0.000 0.332 223 Y C -0.248 175.750 175.900 0.163 0.000 1.120 223 Y CA 0.303 58.466 58.100 0.104 0.000 1.416 223 Y CB 0.288 38.841 38.460 0.154 0.000 1.210 223 Y HN 0.610 nan 8.280 nan 0.000 0.528 224 T N 7.002 121.367 114.554 -0.314 0.000 2.937 224 T HA 0.145 4.495 4.350 -0.001 0.000 0.297 224 T C -1.615 172.847 174.700 -0.396 0.000 0.991 224 T CA -0.539 61.419 62.100 -0.235 0.000 0.990 224 T CB 0.423 69.261 68.868 -0.050 0.000 0.991 224 T HN 0.570 nan 8.240 nan 0.000 0.440 225 Y N 4.034 124.075 120.300 -0.433 0.000 2.454 225 Y HA 0.429 4.979 4.550 -0.000 0.000 0.345 225 Y C 1.068 176.912 175.900 -0.094 0.000 0.970 225 Y CA -0.488 57.460 58.100 -0.253 0.000 1.204 225 Y CB 0.350 38.749 38.460 -0.100 0.000 1.122 225 Y HN 0.834 nan 8.280 nan 0.000 0.514 226 T N 1.630 116.001 114.554 -0.304 0.000 2.771 226 T HA 0.819 5.168 4.350 -0.001 0.000 0.290 226 T C 0.579 175.056 174.700 -0.371 0.000 1.005 226 T CA 0.256 62.222 62.100 -0.224 0.000 0.944 226 T CB 1.449 70.204 68.868 -0.189 0.000 1.147 226 T HN 0.856 nan 8.240 nan 0.000 0.534 227 G N -0.219 108.481 108.800 -0.166 0.000 3.019 227 G HA2 0.417 4.376 3.960 -0.001 0.000 0.125 227 G HA3 0.417 4.376 3.960 -0.001 0.000 0.125 227 G C -0.623 174.255 174.900 -0.037 0.000 1.193 227 G CA 0.135 45.178 45.100 -0.093 0.000 1.432 227 G HN 1.186 nan 8.290 nan 0.000 0.687 228 K N -0.136 120.242 120.400 -0.036 0.000 6.195 228 K HA -0.016 4.303 4.320 -0.001 0.000 0.682 228 K C -1.047 175.527 176.600 -0.042 0.000 1.565 228 K CA 0.925 57.178 56.287 -0.057 0.000 1.637 228 K CB -1.567 30.868 32.500 -0.109 0.000 1.930 228 K HN 0.781 nan 8.250 nan 0.000 0.344 229 S N 3.040 118.749 115.700 0.016 0.000 2.502 229 S HA 0.666 5.135 4.470 -0.001 0.000 0.304 229 S C -1.433 173.255 174.600 0.147 0.000 1.097 229 S CA 0.259 58.497 58.200 0.063 0.000 1.045 229 S CB 0.997 64.237 63.200 0.067 0.000 1.019 229 S HN 0.945 nan 8.310 nan 0.000 0.481 230 H N 1.942 121.029 119.070 0.028 0.000 4.005 230 H HA -0.163 4.392 4.556 -0.001 0.000 0.399 230 H C -1.527 173.837 175.328 0.059 0.000 1.104 230 H CA -0.168 55.901 56.048 0.036 0.000 1.305 230 H CB -1.594 28.171 29.762 0.006 0.000 1.387 230 H HN 0.545 nan 8.280 nan 0.000 0.401 231 F N 6.482 126.295 119.950 -0.228 0.000 2.494 231 F HA 0.288 4.815 4.527 -0.001 0.000 0.369 231 F C 0.376 175.988 175.800 -0.315 0.000 1.098 231 F CA 0.027 57.923 58.000 -0.173 0.000 1.154 231 F CB 0.162 39.194 39.000 0.054 0.000 1.103 231 F HN 0.559 nan 8.300 nan 0.000 0.549 232 M N 8.274 127.541 119.600 -0.554 0.000 2.167 232 M HA 0.295 4.774 4.480 -0.001 0.000 0.333 232 M C -1.315 174.639 176.300 -0.576 0.000 1.030 232 M CA -1.351 53.703 55.300 -0.409 0.000 0.963 232 M CB 1.063 33.487 32.600 -0.295 0.000 1.589 232 M HN 0.601 nan 8.290 nan 0.000 0.431 233 L N 8.899 129.940 121.223 -0.303 0.000 2.584 233 L HA 0.213 4.553 4.340 -0.001 0.000 0.272 233 L C -2.203 174.533 176.870 -0.223 0.000 1.195 233 L CA -0.392 54.306 54.840 -0.236 0.000 0.920 233 L CB -0.133 41.880 42.059 -0.075 0.000 1.173 233 L HN 0.496 nan 8.230 nan 0.000 0.489 234 P HA 0.019 nan 4.420 nan 0.000 0.269 234 P C -0.008 177.262 177.300 -0.049 0.000 1.211 234 P CA -0.074 62.944 63.100 -0.136 0.000 0.781 234 P CB 0.538 32.172 31.700 -0.109 0.000 0.877 235 D N 0.532 120.912 120.400 -0.033 0.000 2.117 235 D HA -0.166 4.473 4.640 -0.001 0.000 0.197 235 D C 1.431 177.753 176.300 0.038 0.000 0.987 235 D CA 1.430 55.431 54.000 0.003 0.000 0.829 235 D CB -0.571 40.227 40.800 -0.004 0.000 0.961 235 D HN 0.508 nan 8.370 nan 0.000 0.460 236 D N 0.200 120.624 120.400 0.040 0.000 2.149 236 D HA -0.137 4.503 4.640 -0.001 0.000 0.198 236 D C 1.305 177.677 176.300 0.120 0.000 0.990 236 D CA 1.146 55.190 54.000 0.072 0.000 0.839 236 D CB 0.122 40.964 40.800 0.070 0.000 0.948 236 D HN 0.144 nan 8.370 nan 0.000 0.460 237 D N -0.507 119.976 120.400 0.139 0.000 2.162 237 D HA -0.077 4.562 4.640 -0.001 0.000 0.203 237 D C 2.304 178.776 176.300 0.287 0.000 0.967 237 D CA 0.366 54.514 54.000 0.247 0.000 0.840 237 D CB 0.004 40.948 40.800 0.240 0.000 0.972 237 D HN 0.183 nan 8.370 nan 0.000 0.482 238 V N 1.651 121.669 119.914 0.172 0.000 2.255 238 V HA -0.294 3.826 4.120 -0.001 0.000 0.247 238 V C 2.596 178.793 176.094 0.172 0.000 1.051 238 V CA 1.767 64.169 62.300 0.169 0.000 1.018 238 V CB -0.632 31.247 31.823 0.092 0.000 0.641 238 V HN 0.145 nan 8.190 nan 0.000 0.445 239 Q N -0.074 119.803 119.800 0.128 0.000 2.061 239 Q HA -0.169 4.170 4.340 -0.001 0.000 0.204 239 Q C 2.391 178.465 176.000 0.125 0.000 0.984 239 Q CA 1.846 57.715 55.803 0.109 0.000 0.846 239 Q CB -0.674 28.112 28.738 0.081 0.000 0.902 239 Q HN 0.737 nan 8.270 nan 0.000 0.421 240 G N 0.924 109.812 108.800 0.146 0.000 2.459 240 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.217 240 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.217 240 G C 1.378 176.367 174.900 0.148 0.000 1.183 240 G CA 0.890 46.073 45.100 0.138 0.000 0.776 240 G HN 0.295 nan 8.290 nan 0.000 0.552 241 I N 0.404 121.115 120.570 0.235 0.000 2.353 241 I HA -0.056 4.113 4.170 -0.001 0.000 0.248 241 I C 2.844 179.128 176.117 0.278 0.000 1.119 241 I CA 1.219 62.685 61.300 0.276 0.000 1.417 241 I CB -0.149 38.095 38.000 0.407 0.000 1.078 241 I HN 0.231 nan 8.210 nan 0.000 0.421 242 Q N -0.403 119.533 119.800 0.227 0.000 2.224 242 Q HA -0.152 4.187 4.340 -0.001 0.000 0.203 242 Q C 2.184 178.248 176.000 0.108 0.000 0.970 242 Q CA 1.549 57.459 55.803 0.178 0.000 0.865 242 Q CB -0.273 28.553 28.738 0.147 0.000 0.922 242 Q HN 0.663 nan 8.270 nan 0.000 0.445 243 S N -0.312 115.436 115.700 0.079 0.000 2.547 243 S HA -0.028 4.441 4.470 -0.001 0.000 0.235 243 S C 1.617 176.198 174.600 -0.032 0.000 0.980 243 S CA 0.557 58.774 58.200 0.029 0.000 0.941 243 S CB -0.020 63.198 63.200 0.030 0.000 0.763 243 S HN 0.282 nan 8.310 nan 0.000 0.532 244 L N -1.857 119.323 121.223 -0.071 0.000 2.445 244 L HA 0.335 4.674 4.340 -0.001 0.000 0.207 244 L C 1.612 178.231 176.870 -0.418 0.000 1.053 244 L CA 0.544 55.194 54.840 -0.318 0.000 0.841 244 L CB -0.048 41.697 42.059 -0.522 0.000 1.074 244 L HN 0.248 nan 8.230 nan 0.000 0.479 245 Y N -0.231 120.105 120.300 0.060 0.000 2.426 245 Y HA 0.469 5.019 4.550 -0.001 0.000 0.249 245 Y C 1.286 177.220 175.900 0.057 0.000 1.103 245 Y CA 0.139 58.276 58.100 0.061 0.000 1.256 245 Y CB 0.450 38.955 38.460 0.073 0.000 1.208 245 Y HN 0.143 nan 8.280 nan 0.000 0.519 246 G N 1.334 110.238 108.800 0.174 0.000 2.796 246 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.571 246 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.571 246 G C -2.906 172.081 174.900 0.146 0.000 1.370 246 G CA -0.907 44.271 45.100 0.129 0.000 0.856 246 G HN -0.001 nan 8.290 nan 0.000 0.538 247 P HA 0.475 nan 4.420 nan 0.000 0.276 247 P C 1.076 178.433 177.300 0.094 0.000 1.261 247 P CA 0.579 63.741 63.100 0.104 0.000 0.800 247 P CB 0.420 32.168 31.700 0.079 0.000 1.066 248 G N 0.000 108.853 108.800 0.089 0.000 5.446 248 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 248 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 248 G CA 0.000 45.144 45.100 0.073 0.000 0.502 248 G HN 0.000 nan 8.290 nan 0.000 0.925