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 1cxv_1_A DATA FIRST_RESID 83 DATA SEQUENCE YNVFPRTLKW SQTNLTYRIV NYTPDMSHSE VEKAFRKAFK VWSDVTPLNF DATA SEQUENCE TRIYDGTADI MISFGTKEHG DFYPFDGPSG LLAHAFPPGP NYGGDAHFDD DATA SEQUENCE DETWTSSSKG YNLFIVAAHE LGHSLGLDHS KDPGALMFPI YTYTXXXXFM DATA SEQUENCE LPDDDVQGIQ FLYG 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 0.000 175.866 175.900 -0.057 0.000 1.272 83 Y CA 0.000 58.101 58.100 0.002 0.000 1.940 83 Y CB 0.000 38.467 38.460 0.011 0.000 1.050 84 N N 0.712 119.488 118.700 0.126 0.000 2.277 84 N HA 0.663 5.402 4.740 -0.001 0.000 0.286 84 N C -1.353 174.132 175.510 -0.041 0.000 1.140 84 N CA -0.489 52.545 53.050 -0.026 0.000 0.799 84 N CB 3.117 41.554 38.487 -0.083 0.000 1.596 84 N HN 0.814 nan 8.380 nan 0.000 0.473 85 V N -1.325 118.546 119.914 -0.073 0.000 3.096 85 V HA 0.695 4.814 4.120 -0.001 0.000 0.319 85 V C -0.143 175.834 176.094 -0.195 0.000 1.103 85 V CA -0.746 61.493 62.300 -0.101 0.000 1.016 85 V CB 0.816 32.684 31.823 0.076 0.000 1.090 85 V HN 0.361 nan 8.190 nan 0.000 0.449 86 F N 0.501 120.470 119.950 0.031 0.000 2.378 86 F HA 0.569 5.095 4.527 -0.001 0.000 0.319 86 F C -1.898 173.903 175.800 0.003 0.000 1.155 86 F CA -1.917 56.086 58.000 0.005 0.000 1.157 86 F CB -0.141 38.851 39.000 -0.013 0.000 1.252 86 F HN 0.327 nan 8.300 nan 0.000 0.550 87 P HA 0.081 nan 4.420 nan 0.000 0.264 87 P C -0.299 177.052 177.300 0.086 0.000 1.183 87 P CA 0.593 63.757 63.100 0.106 0.000 0.763 87 P CB 0.356 32.106 31.700 0.082 0.000 0.807 88 R N 0.591 121.126 120.500 0.059 0.000 3.963 88 R HA -0.148 4.192 4.340 -0.001 0.000 0.394 88 R C -0.236 176.094 176.300 0.049 0.000 1.131 88 R CA 0.818 56.942 56.100 0.039 0.000 1.059 88 R CB -2.935 27.374 30.300 0.015 0.000 1.614 88 R HN 0.606 nan 8.270 nan 0.000 0.546 89 T N 0.628 115.233 114.554 0.086 0.000 3.357 89 T HA -0.186 4.163 4.350 -0.001 0.000 0.422 89 T C 0.122 174.851 174.700 0.048 0.000 0.768 89 T CA 0.825 62.986 62.100 0.101 0.000 2.153 89 T CB -0.665 68.275 68.868 0.120 0.000 1.688 89 T HN 0.126 nan 8.240 nan 0.000 0.659 90 L N 2.247 123.509 121.223 0.064 0.000 2.455 90 L HA 0.492 4.832 4.340 -0.001 0.000 0.272 90 L C 0.781 177.612 176.870 -0.064 0.000 1.174 90 L CA 0.662 55.484 54.840 -0.029 0.000 0.869 90 L CB 0.322 42.344 42.059 -0.061 0.000 1.130 90 L HN 0.653 nan 8.230 nan 0.000 0.474 91 K N 1.426 121.737 120.400 -0.149 0.000 2.597 91 K HA 0.418 4.738 4.320 -0.001 0.000 0.282 91 K C -1.710 174.836 176.600 -0.090 0.000 0.975 91 K CA -1.036 55.176 56.287 -0.125 0.000 0.867 91 K CB 0.662 33.014 32.500 -0.247 0.000 1.465 91 K HN 0.183 nan 8.250 nan 0.000 0.417 92 W N 1.161 122.630 121.300 0.282 0.000 2.202 92 W HA 0.193 4.853 4.660 -0.001 0.000 0.332 92 W C 1.059 177.686 176.519 0.181 0.000 1.263 92 W CA -0.211 57.262 57.345 0.213 0.000 1.223 92 W CB 1.335 30.919 29.460 0.207 0.000 1.128 92 W HN 0.700 nan 8.180 nan 0.000 0.573 93 S N 0.659 116.569 115.700 0.349 0.000 2.446 93 S HA -0.030 4.440 4.470 -0.001 0.000 0.225 93 S C 0.442 175.154 174.600 0.187 0.000 1.016 93 S CA 0.414 58.736 58.200 0.204 0.000 0.943 93 S CB -0.061 63.220 63.200 0.134 0.000 0.786 93 S HN 0.499 nan 8.310 nan 0.000 0.508 94 Q N 0.559 120.480 119.800 0.203 0.000 2.205 94 Q HA 0.327 4.666 4.340 -0.001 0.000 0.249 94 Q C 0.582 176.619 176.000 0.060 0.000 0.948 94 Q CA -0.165 55.697 55.803 0.098 0.000 0.895 94 Q CB 1.100 29.865 28.738 0.046 0.000 1.249 94 Q HN 0.331 nan 8.270 nan 0.000 0.458 95 T N -3.008 111.539 114.554 -0.011 0.000 3.069 95 T HA 0.156 4.505 4.350 -0.001 0.000 0.252 95 T C 0.238 174.816 174.700 -0.203 0.000 1.053 95 T CA -0.173 61.873 62.100 -0.091 0.000 0.964 95 T CB 0.171 69.008 68.868 -0.050 0.000 1.005 95 T HN 0.305 nan 8.240 nan 0.000 0.532 96 N N 2.027 120.626 118.700 -0.167 0.000 2.558 96 N HA 0.480 5.219 4.740 -0.001 0.000 0.242 96 N C -1.142 174.240 175.510 -0.214 0.000 0.979 96 N CA -0.257 52.676 53.050 -0.196 0.000 0.931 96 N CB 1.744 40.161 38.487 -0.117 0.000 1.122 96 N HN 0.361 nan 8.380 nan 0.000 0.508 97 L N 0.855 121.896 121.223 -0.303 0.000 2.322 97 L HA 0.577 4.916 4.340 -0.001 0.000 0.269 97 L C 0.865 177.668 176.870 -0.112 0.000 1.012 97 L CA -0.796 53.882 54.840 -0.270 0.000 0.815 97 L CB 1.821 43.647 42.059 -0.388 0.000 1.295 97 L HN 0.355 nan 8.230 nan 0.000 0.438 98 T N -1.689 112.801 114.554 -0.106 0.000 2.912 98 T HA 0.688 5.037 4.350 -0.001 0.000 0.288 98 T C -0.866 173.829 174.700 -0.008 0.000 1.030 98 T CA -0.642 61.413 62.100 -0.074 0.000 1.020 98 T CB 1.664 70.466 68.868 -0.110 0.000 1.056 98 T HN 0.511 nan 8.240 nan 0.000 0.480 99 Y N -0.430 119.747 120.300 -0.206 0.000 2.581 99 Y HA 0.835 5.385 4.550 -0.001 0.000 0.345 99 Y C -0.726 175.042 175.900 -0.220 0.000 1.036 99 Y CA -1.538 56.441 58.100 -0.203 0.000 1.042 99 Y CB 1.850 40.122 38.460 -0.313 0.000 1.289 99 Y HN 0.976 nan 8.280 nan 0.000 0.471 100 R N 3.336 123.783 120.500 -0.089 0.000 2.564 100 R HA 0.569 4.908 4.340 -0.001 0.000 0.284 100 R C -2.030 174.160 176.300 -0.184 0.000 1.031 100 R CA -0.728 55.231 56.100 -0.236 0.000 0.904 100 R CB 1.524 31.719 30.300 -0.175 0.000 1.199 100 R HN 0.969 nan 8.270 nan 0.000 0.443 101 I N 5.797 126.193 120.570 -0.290 0.000 2.291 101 I HA 0.086 4.256 4.170 -0.001 0.000 0.292 101 I C 1.368 177.301 176.117 -0.306 0.000 1.064 101 I CA -0.411 60.660 61.300 -0.381 0.000 1.269 101 I CB 1.595 39.283 38.000 -0.520 0.000 1.418 101 I HN 0.519 nan 8.210 nan 0.000 0.485 102 V N 5.568 125.361 119.914 -0.202 0.000 2.307 102 V HA -0.176 3.943 4.120 -0.001 0.000 0.245 102 V C 0.685 176.737 176.094 -0.069 0.000 1.045 102 V CA 1.565 63.809 62.300 -0.093 0.000 1.024 102 V CB -0.987 30.815 31.823 -0.034 0.000 0.651 102 V HN 0.980 nan 8.190 nan 0.000 0.449 103 N N -2.155 116.475 118.700 -0.118 0.000 2.972 103 N HA 0.402 5.142 4.740 -0.001 0.000 0.262 103 N C -1.489 173.882 175.510 -0.231 0.000 1.478 103 N CA -0.912 52.117 53.050 -0.035 0.000 0.841 103 N CB 1.146 39.682 38.487 0.083 0.000 1.512 103 N HN 0.068 nan 8.380 nan 0.000 0.548 104 Y N -1.592 118.600 120.300 -0.179 0.000 2.562 104 Y HA 0.609 5.158 4.550 -0.001 0.000 0.343 104 Y C 0.694 176.178 175.900 -0.692 0.000 1.025 104 Y CA -0.930 56.877 58.100 -0.488 0.000 1.082 104 Y CB 1.878 39.936 38.460 -0.669 0.000 1.264 104 Y HN 0.585 nan 8.280 nan 0.000 0.478 105 T N 3.652 117.625 114.554 -0.968 0.000 2.897 105 T HA 0.195 4.545 4.350 -0.001 0.000 0.294 105 T C -1.544 173.015 174.700 -0.235 0.000 1.004 105 T CA -1.970 59.717 62.100 -0.689 0.000 1.106 105 T CB 0.728 69.152 68.868 -0.741 0.000 0.949 105 T HN 0.503 nan 8.240 nan 0.000 0.520 106 P HA -0.003 nan 4.420 nan 0.000 0.222 106 P C 0.479 177.781 177.300 0.004 0.000 1.153 106 P CA 0.775 63.864 63.100 -0.017 0.000 0.798 106 P CB 0.099 31.802 31.700 0.005 0.000 0.796 107 D N -1.122 119.287 120.400 0.014 0.000 2.363 107 D HA 0.036 4.676 4.640 -0.001 0.000 0.226 107 D C 0.780 177.105 176.300 0.041 0.000 1.020 107 D CA 0.467 54.487 54.000 0.034 0.000 0.892 107 D CB -0.465 40.364 40.800 0.049 0.000 0.900 107 D HN 0.238 nan 8.370 nan 0.000 0.531 108 M N 0.252 119.868 119.600 0.027 0.000 2.446 108 M HA 0.253 4.733 4.480 -0.001 0.000 0.294 108 M C -0.452 175.875 176.300 0.046 0.000 1.158 108 M CA -0.870 54.453 55.300 0.038 0.000 0.899 108 M CB 2.788 35.412 32.600 0.040 0.000 1.687 108 M HN -0.095 nan 8.290 nan 0.000 0.455 109 S N -0.327 115.410 115.700 0.061 0.000 2.584 109 S HA 0.137 4.606 4.470 -0.001 0.000 0.270 109 S C 0.657 175.330 174.600 0.123 0.000 1.346 109 S CA -0.065 58.189 58.200 0.089 0.000 1.018 109 S CB 0.532 63.762 63.200 0.051 0.000 0.899 109 S HN 0.763 nan 8.310 nan 0.000 0.542 110 H N 1.834 120.813 119.070 -0.151 0.000 2.387 110 H HA -0.029 4.527 4.556 -0.001 0.000 0.299 110 H C 2.330 177.666 175.328 0.013 0.000 1.099 110 H CA 2.009 57.899 56.048 -0.264 0.000 1.315 110 H CB -0.682 28.736 29.762 -0.573 0.000 1.380 110 H HN 0.637 nan 8.280 nan 0.000 0.513 111 S N 0.272 116.053 115.700 0.135 0.000 2.368 111 S HA -0.168 4.302 4.470 -0.001 0.000 0.225 111 S C 1.964 176.638 174.600 0.124 0.000 1.030 111 S CA 1.475 59.748 58.200 0.122 0.000 0.999 111 S CB -0.098 63.146 63.200 0.072 0.000 0.844 111 S HN 0.745 nan 8.310 nan 0.000 0.459 112 E N 0.916 121.177 120.200 0.100 0.000 2.152 112 E HA -0.047 4.303 4.350 -0.001 0.000 0.192 112 E C 1.879 178.534 176.600 0.091 0.000 0.983 112 E CA 0.977 57.424 56.400 0.078 0.000 0.818 112 E CB -0.432 29.301 29.700 0.054 0.000 0.758 112 E HN 0.311 nan 8.360 nan 0.000 0.467 113 V N 1.994 121.997 119.914 0.148 0.000 2.358 113 V HA -0.237 3.883 4.120 -0.001 0.000 0.246 113 V C 2.143 178.420 176.094 0.304 0.000 1.047 113 V CA 2.205 64.623 62.300 0.196 0.000 1.035 113 V CB -0.538 31.475 31.823 0.317 0.000 0.658 113 V HN 0.244 nan 8.190 nan 0.000 0.452 114 E N 0.536 120.937 120.200 0.335 0.000 2.110 114 E HA -0.243 4.107 4.350 -0.001 0.000 0.193 114 E C 2.253 179.009 176.600 0.259 0.000 0.988 114 E CA 1.429 58.032 56.400 0.338 0.000 0.804 114 E CB -0.162 29.720 29.700 0.304 0.000 0.745 114 E HN 0.735 nan 8.360 nan 0.000 0.458 115 K N 0.778 121.277 120.400 0.166 0.000 2.103 115 K HA 0.032 4.351 4.320 -0.001 0.000 0.204 115 K C 2.245 178.883 176.600 0.063 0.000 1.052 115 K CA 1.121 57.470 56.287 0.104 0.000 0.945 115 K CB -0.141 32.393 32.500 0.056 0.000 0.722 115 K HN 0.026 nan 8.250 nan 0.000 0.443 116 A N 1.445 124.270 122.820 0.009 0.000 1.865 116 A HA -0.096 4.223 4.320 -0.001 0.000 0.217 116 A C 1.980 179.489 177.584 -0.124 0.000 1.191 116 A CA 1.410 53.385 52.037 -0.104 0.000 0.623 116 A CB -0.938 17.885 19.000 -0.295 0.000 0.826 116 A HN 0.374 nan 8.150 nan 0.000 0.444 117 F N -0.764 119.209 119.950 0.040 0.000 2.186 117 F HA -0.060 4.467 4.527 -0.001 0.000 0.299 117 F C 2.478 178.375 175.800 0.162 0.000 1.090 117 F CA 1.534 59.547 58.000 0.021 0.000 1.307 117 F CB -0.196 38.827 39.000 0.037 0.000 1.019 117 F HN 0.134 nan 8.300 nan 0.000 0.489 118 R N 0.973 121.682 120.500 0.348 0.000 2.091 118 R HA -0.174 4.166 4.340 -0.001 0.000 0.238 118 R C 2.050 178.493 176.300 0.239 0.000 1.136 118 R CA 1.657 57.939 56.100 0.304 0.000 0.959 118 R CB -0.117 30.322 30.300 0.232 0.000 0.856 118 R HN 0.187 nan 8.270 nan 0.000 0.437 119 K N -0.413 120.086 120.400 0.166 0.000 2.097 119 K HA -0.054 4.265 4.320 -0.001 0.000 0.205 119 K C 2.100 178.880 176.600 0.300 0.000 1.050 119 K CA 1.179 57.547 56.287 0.135 0.000 0.938 119 K CB -0.106 32.321 32.500 -0.123 0.000 0.718 119 K HN 0.205 nan 8.250 nan 0.000 0.442 120 A N 1.050 124.031 122.820 0.268 0.000 1.902 120 A HA -0.153 4.166 4.320 -0.001 0.000 0.217 120 A C 1.936 179.484 177.584 -0.060 0.000 1.181 120 A CA 1.347 53.386 52.037 0.004 0.000 0.623 120 A CB -0.721 18.123 19.000 -0.260 0.000 0.818 120 A HN 0.187 nan 8.150 nan 0.000 0.443 121 F N -0.019 119.906 119.950 -0.040 0.000 2.186 121 F HA -0.075 4.451 4.527 -0.001 0.000 0.299 121 F C 2.248 178.100 175.800 0.086 0.000 1.090 121 F CA 1.772 59.667 58.000 -0.175 0.000 1.307 121 F CB -0.139 38.577 39.000 -0.472 0.000 1.019 121 F HN 0.196 nan 8.300 nan 0.000 0.489 122 K N 0.423 120.999 120.400 0.293 0.000 2.147 122 K HA -0.141 4.179 4.320 -0.001 0.000 0.205 122 K C 1.987 178.698 176.600 0.186 0.000 1.049 122 K CA 1.148 57.586 56.287 0.252 0.000 0.936 122 K CB -0.241 32.372 32.500 0.189 0.000 0.722 122 K HN 0.100 nan 8.250 nan 0.000 0.446 123 V N 0.217 120.191 119.914 0.099 0.000 2.392 123 V HA -0.250 3.870 4.120 -0.001 0.000 0.249 123 V C 1.575 177.568 176.094 -0.168 0.000 1.059 123 V CA 2.010 64.267 62.300 -0.071 0.000 1.051 123 V CB -0.485 31.189 31.823 -0.248 0.000 0.658 123 V HN 0.478 nan 8.190 nan 0.000 0.455 124 W N -0.119 121.278 121.300 0.162 0.000 2.576 124 W HA -0.019 4.641 4.660 -0.001 0.000 0.275 124 W C 2.798 179.468 176.519 0.251 0.000 1.241 124 W CA 0.827 58.284 57.345 0.187 0.000 1.328 124 W CB -0.539 29.019 29.460 0.164 0.000 1.092 124 W HN 0.260 nan 8.180 nan 0.000 0.586 125 S N -0.351 115.676 115.700 0.545 0.000 2.423 125 S HA -0.170 4.300 4.470 -0.001 0.000 0.231 125 S C 1.292 176.023 174.600 0.218 0.000 1.014 125 S CA 1.417 59.847 58.200 0.384 0.000 0.965 125 S CB -0.511 62.941 63.200 0.420 0.000 0.785 125 S HN 0.076 nan 8.310 nan 0.000 0.495 126 D N 1.695 122.210 120.400 0.192 0.000 2.218 126 D HA -0.043 4.596 4.640 -0.001 0.000 0.204 126 D C 1.726 178.090 176.300 0.106 0.000 0.976 126 D CA 1.393 55.466 54.000 0.122 0.000 0.853 126 D CB -0.064 40.792 40.800 0.093 0.000 0.939 126 D HN 0.587 nan 8.370 nan 0.000 0.481 127 V N -2.476 117.519 119.914 0.135 0.000 3.319 127 V HA 0.342 4.461 4.120 -0.001 0.000 0.317 127 V C 0.346 176.531 176.094 0.153 0.000 1.411 127 V CA 0.100 62.475 62.300 0.126 0.000 1.112 127 V CB -0.067 31.826 31.823 0.116 0.000 1.031 127 V HN 0.049 nan 8.190 nan 0.000 0.448 128 T N -3.219 111.426 114.554 0.152 0.000 2.864 128 T HA 0.580 4.929 4.350 -0.001 0.000 0.299 128 T C -2.610 172.129 174.700 0.066 0.000 1.166 128 T CA -1.042 61.137 62.100 0.131 0.000 1.007 128 T CB 1.865 70.811 68.868 0.130 0.000 1.219 128 T HN 0.012 nan 8.240 nan 0.000 0.506 129 P HA 0.241 nan 4.420 nan 0.000 0.253 129 P C 0.137 177.392 177.300 -0.075 0.000 1.260 129 P CA -0.193 62.910 63.100 0.005 0.000 0.800 129 P CB 0.018 31.736 31.700 0.030 0.000 1.162 130 L N 0.775 121.908 121.223 -0.150 0.000 2.439 130 L HA 0.201 4.540 4.340 -0.001 0.000 0.269 130 L C 0.674 177.279 176.870 -0.442 0.000 1.179 130 L CA 0.142 54.760 54.840 -0.369 0.000 0.828 130 L CB 0.043 41.777 42.059 -0.541 0.000 1.106 130 L HN -0.044 nan 8.230 nan 0.000 0.467 131 N N 2.177 120.520 118.700 -0.594 0.000 2.249 131 N HA 0.501 5.240 4.740 -0.001 0.000 0.296 131 N C -1.327 173.797 175.510 -0.644 0.000 1.051 131 N CA -0.412 52.370 53.050 -0.447 0.000 0.815 131 N CB 2.193 40.557 38.487 -0.205 0.000 1.487 131 N HN 0.216 nan 8.380 nan 0.000 0.475 132 F N 0.260 120.194 119.950 -0.027 0.000 2.482 132 F HA 0.424 4.951 4.527 -0.001 0.000 0.331 132 F C 0.624 176.391 175.800 -0.054 0.000 1.115 132 F CA -0.440 57.514 58.000 -0.077 0.000 0.955 132 F CB 1.941 40.824 39.000 -0.196 0.000 1.136 132 F HN 0.084 nan 8.300 nan 0.000 0.452 133 T N 3.430 118.019 114.554 0.059 0.000 2.812 133 T HA 0.329 4.679 4.350 -0.001 0.000 0.282 133 T C -0.349 174.151 174.700 -0.333 0.000 0.990 133 T CA -0.761 61.293 62.100 -0.077 0.000 0.960 133 T CB 1.277 70.097 68.868 -0.080 0.000 0.948 133 T HN 0.444 nan 8.240 nan 0.000 0.438 134 R N 3.982 124.167 120.500 -0.526 0.000 2.298 134 R HA 0.481 4.821 4.340 -0.001 0.000 0.310 134 R C -0.169 175.842 176.300 -0.481 0.000 1.068 134 R CA -0.306 55.208 56.100 -0.977 0.000 0.957 134 R CB 0.190 29.919 30.300 -0.951 0.000 1.003 134 R HN 0.743 nan 8.270 nan 0.000 0.454 135 I N 0.900 121.187 120.570 -0.471 0.000 2.797 135 I HA 0.331 4.500 4.170 -0.001 0.000 0.307 135 I C -0.685 175.274 176.117 -0.262 0.000 1.033 135 I CA -0.888 60.302 61.300 -0.183 0.000 1.071 135 I CB 1.699 39.631 38.000 -0.112 0.000 1.255 135 I HN 0.555 nan 8.210 nan 0.000 0.445 136 Y N 0.090 120.332 120.300 -0.097 0.000 2.498 136 Y HA 0.327 4.876 4.550 -0.001 0.000 0.259 136 Y C 0.245 176.126 175.900 -0.031 0.000 1.086 136 Y CA -0.172 57.895 58.100 -0.054 0.000 1.287 136 Y CB 0.358 38.802 38.460 -0.027 0.000 1.146 136 Y HN 0.504 nan 8.280 nan 0.000 0.523 137 D N -1.138 119.330 120.400 0.114 0.000 2.423 137 D HA 0.509 5.149 4.640 -0.001 0.000 0.235 137 D C 0.545 176.861 176.300 0.026 0.000 1.011 137 D CA 0.706 54.743 54.000 0.063 0.000 0.963 137 D CB 1.934 42.767 40.800 0.056 0.000 1.349 137 D HN 0.244 nan 8.370 nan 0.000 0.508 138 G N 0.048 108.861 108.800 0.022 0.000 2.741 138 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.222 138 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.222 138 G C -0.547 174.357 174.900 0.007 0.000 1.364 138 G CA -0.464 44.644 45.100 0.013 0.000 0.866 138 G HN 0.509 nan 8.290 nan 0.000 0.555 139 T N 1.166 115.726 114.554 0.009 0.000 2.767 139 T HA 0.722 5.072 4.350 -0.001 0.000 0.284 139 T C 0.740 175.442 174.700 0.003 0.000 0.973 139 T CA 0.687 62.795 62.100 0.014 0.000 0.996 139 T CB 1.378 70.262 68.868 0.027 0.000 0.927 139 T HN 1.625 nan 8.240 nan 0.000 0.456 140 A N 2.228 125.048 122.820 -0.001 0.000 2.256 140 A HA 0.533 4.853 4.320 -0.001 0.000 0.318 140 A C 1.078 178.667 177.584 0.008 0.000 1.103 140 A CA -0.662 51.364 52.037 -0.019 0.000 0.860 140 A CB 0.460 19.432 19.000 -0.046 0.000 1.182 140 A HN 0.778 nan 8.150 nan 0.000 0.501 141 D N -0.315 120.060 120.400 -0.042 0.000 2.144 141 D HA -0.028 4.612 4.640 -0.001 0.000 0.200 141 D C 0.124 176.444 176.300 0.033 0.000 0.978 141 D CA 1.663 55.612 54.000 -0.085 0.000 0.833 141 D CB 0.050 40.591 40.800 -0.431 0.000 0.961 141 D HN 0.442 nan 8.370 nan 0.000 0.470 142 I N 1.697 122.301 120.570 0.057 0.000 2.420 142 I HA 0.127 4.297 4.170 -0.001 0.000 0.282 142 I C -0.384 175.821 176.117 0.147 0.000 1.019 142 I CA -0.394 61.003 61.300 0.162 0.000 1.130 142 I CB 1.500 39.629 38.000 0.215 0.000 1.262 142 I HN -0.313 nan 8.210 nan 0.000 0.454 143 M N 7.165 126.850 119.600 0.143 0.000 2.113 143 M HA 0.480 4.959 4.480 -0.001 0.000 0.352 143 M C -0.397 175.959 176.300 0.093 0.000 1.170 143 M CA -0.251 55.110 55.300 0.100 0.000 1.053 143 M CB 1.210 33.883 32.600 0.123 0.000 1.601 143 M HN 0.390 nan 8.290 nan 0.000 0.459 144 I N 3.028 123.587 120.570 -0.018 0.000 2.354 144 I HA 0.416 4.586 4.170 -0.001 0.000 0.292 144 I C 0.173 176.200 176.117 -0.150 0.000 0.989 144 I CA -0.219 61.011 61.300 -0.118 0.000 1.188 144 I CB 1.582 39.309 38.000 -0.455 0.000 1.342 144 I HN 0.748 nan 8.210 nan 0.000 0.457 145 S N 4.949 120.597 115.700 -0.087 0.000 2.579 145 S HA 0.697 5.167 4.470 -0.001 0.000 0.272 145 S C -1.089 173.390 174.600 -0.203 0.000 1.141 145 S CA -0.834 57.309 58.200 -0.095 0.000 0.843 145 S CB 1.691 64.866 63.200 -0.042 0.000 1.122 145 S HN 0.265 nan 8.310 nan 0.000 0.468 146 F N 0.423 120.343 119.950 -0.050 0.000 2.469 146 F HA 0.838 5.364 4.527 -0.001 0.000 0.332 146 F C 0.936 176.711 175.800 -0.041 0.000 1.103 146 F CA 0.077 58.056 58.000 -0.037 0.000 0.979 146 F CB 2.371 41.335 39.000 -0.059 0.000 1.137 146 F HN 1.101 nan 8.300 nan 0.000 0.463 147 G N 0.311 109.168 108.800 0.095 0.000 2.684 147 G HA2 0.625 4.585 3.960 -0.001 0.000 0.290 147 G HA3 0.625 4.585 3.960 -0.001 0.000 0.290 147 G C -1.463 173.528 174.900 0.150 0.000 1.425 147 G CA -0.885 44.269 45.100 0.091 0.000 0.822 147 G HN 0.643 nan 8.290 nan 0.000 0.482 148 T N -1.335 113.359 114.554 0.233 0.000 2.908 148 T HA 0.653 5.002 4.350 -0.001 0.000 0.290 148 T C 0.525 175.451 174.700 0.376 0.000 1.034 148 T CA -0.446 61.815 62.100 0.268 0.000 1.010 148 T CB 2.262 71.230 68.868 0.165 0.000 1.068 148 T HN 0.785 nan 8.240 nan 0.000 0.481 149 K N 0.648 121.283 120.400 0.391 0.000 1.956 149 K HA -0.275 4.044 4.320 -0.001 0.000 0.109 149 K C 0.431 177.250 176.600 0.365 0.000 1.240 149 K CA 1.634 58.119 56.287 0.330 0.000 0.472 149 K CB -1.333 31.286 32.500 0.198 0.000 0.548 149 K HN 1.009 nan 8.250 nan 0.000 0.964 150 E N 3.274 123.595 120.200 0.202 0.000 2.265 150 E HA -0.029 4.320 4.350 -0.001 0.000 0.272 150 E C 0.528 177.199 176.600 0.117 0.000 1.067 150 E CA 0.045 56.494 56.400 0.082 0.000 0.900 150 E CB 0.137 29.859 29.700 0.037 0.000 1.017 150 E HN 0.550 nan 8.360 nan 0.000 0.431 151 H N 3.317 122.395 119.070 0.014 0.000 2.750 151 H HA 0.298 4.854 4.556 -0.001 0.000 0.252 151 H C 0.746 176.048 175.328 -0.044 0.000 1.176 151 H CA 0.133 56.183 56.048 0.003 0.000 0.987 151 H CB 0.782 30.561 29.762 0.028 0.000 1.810 151 H HN 0.748 nan 8.280 nan 0.000 0.630 152 G N 1.335 109.991 108.800 -0.239 0.000 2.211 152 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.201 152 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.201 152 G C -0.305 174.447 174.900 -0.246 0.000 0.997 152 G CA 0.176 45.173 45.100 -0.173 0.000 0.652 152 G HN 0.696 nan 8.290 nan 0.000 0.500 153 D N -0.471 119.677 120.400 -0.421 0.000 2.846 153 D HA 0.623 5.262 4.640 -0.001 0.000 0.273 153 D C 0.614 176.686 176.300 -0.379 0.000 1.145 153 D CA -0.765 52.945 54.000 -0.483 0.000 1.091 153 D CB -0.403 40.000 40.800 -0.661 0.000 1.364 153 D HN 0.375 nan 8.370 nan 0.000 0.613 154 F N -2.101 117.741 119.950 -0.180 0.000 2.798 154 F HA 0.451 4.977 4.527 -0.001 0.000 0.291 154 F C -0.435 175.282 175.800 -0.137 0.000 1.174 154 F CA -0.976 56.935 58.000 -0.149 0.000 1.392 154 F CB -0.254 38.666 39.000 -0.133 0.000 0.966 154 F HN 0.177 nan 8.300 nan 0.000 0.509 155 Y N 3.347 123.410 120.300 -0.395 0.000 2.529 155 Y HA 0.405 4.955 4.550 -0.001 0.000 0.319 155 Y C -2.797 172.884 175.900 -0.366 0.000 1.063 155 Y CA -3.669 54.165 58.100 -0.443 0.000 1.178 155 Y CB 0.673 38.541 38.460 -0.986 0.000 1.123 155 Y HN -0.013 nan 8.280 nan 0.000 0.625 156 P HA 0.066 nan 4.420 nan 0.000 0.269 156 P C -0.172 177.218 177.300 0.150 0.000 1.209 156 P CA 0.358 63.470 63.100 0.020 0.000 0.776 156 P CB 1.069 32.780 31.700 0.018 0.000 0.876 157 F N 1.486 121.672 119.950 0.393 0.000 2.368 157 F HA 0.154 4.680 4.527 -0.000 0.000 0.308 157 F C 1.641 177.543 175.800 0.170 0.000 1.198 157 F CA 0.206 58.367 58.000 0.267 0.000 1.130 157 F CB 0.134 39.237 39.000 0.172 0.000 1.300 157 F HN 0.328 nan 8.300 nan 0.000 0.537 158 D N -1.068 119.549 120.400 0.361 0.000 2.571 158 D HA 0.349 4.989 4.640 -0.001 0.000 0.239 158 D C 0.647 177.027 176.300 0.134 0.000 1.267 158 D CA 0.262 54.381 54.000 0.199 0.000 0.823 158 D CB -0.011 40.883 40.800 0.158 0.000 1.056 158 D HN 0.764 nan 8.370 nan 0.000 0.494 159 G N 1.209 110.088 108.800 0.131 0.000 2.741 159 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.222 159 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.222 159 G C -2.604 172.309 174.900 0.021 0.000 1.364 159 G CA -0.869 44.272 45.100 0.067 0.000 0.866 159 G HN 0.216 nan 8.290 nan 0.000 0.555 160 P HA 0.282 nan 4.420 nan 0.000 0.261 160 P C 0.680 177.977 177.300 -0.004 0.000 1.158 160 P CA 1.638 64.726 63.100 -0.019 0.000 0.758 160 P CB 0.322 32.016 31.700 -0.010 0.000 0.763 161 S N 1.118 116.814 115.700 -0.006 0.000 3.697 161 S HA 0.026 4.496 4.470 -0.001 0.000 0.638 161 S C 0.938 175.521 174.600 -0.028 0.000 2.176 161 S CA 0.999 59.211 58.200 0.021 0.000 2.349 161 S CB -1.641 61.596 63.200 0.061 0.000 0.329 161 S HN 1.171 nan 8.310 nan 0.000 1.794 162 G N 0.430 109.228 108.800 -0.004 0.000 2.536 162 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.280 162 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.280 162 G C -0.176 174.720 174.900 -0.007 0.000 1.152 162 G CA 0.124 45.234 45.100 0.016 0.000 0.970 162 G HN 1.450 nan 8.290 nan 0.000 0.549 163 L N 1.766 123.040 121.223 0.085 0.000 2.513 163 L HA 0.273 4.613 4.340 -0.001 0.000 0.272 163 L C 1.781 178.670 176.870 0.033 0.000 1.187 163 L CA -0.225 54.715 54.840 0.167 0.000 0.895 163 L CB 0.399 42.705 42.059 0.412 0.000 1.147 163 L HN 0.494 nan 8.230 nan 0.000 0.483 164 L N 3.243 124.432 121.223 -0.058 0.000 2.269 164 L HA 0.422 4.762 4.340 -0.001 0.000 0.200 164 L C 0.781 177.603 176.870 -0.080 0.000 1.069 164 L CA 0.451 55.177 54.840 -0.189 0.000 0.804 164 L CB 0.036 41.907 42.059 -0.315 0.000 0.987 164 L HN 0.807 nan 8.230 nan 0.000 0.468 165 A N -1.048 121.737 122.820 -0.058 0.000 2.544 165 A HA 0.603 4.923 4.320 -0.001 0.000 0.291 165 A C -1.625 175.753 177.584 -0.344 0.000 1.055 165 A CA -0.615 51.238 52.037 -0.308 0.000 0.651 165 A CB 1.000 19.582 19.000 -0.697 0.000 1.296 165 A HN 0.328 nan 8.150 nan 0.000 0.431 166 H N -1.064 117.712 119.070 -0.490 0.000 3.037 166 H HA 0.873 5.429 4.556 -0.001 0.000 0.355 166 H C -0.712 174.140 175.328 -0.792 0.000 1.263 166 H CA -0.473 55.157 56.048 -0.697 0.000 1.129 166 H CB 1.481 30.448 29.762 -1.325 0.000 1.861 166 H HN 1.676 nan 8.280 nan 0.000 0.546 167 A N 1.419 123.879 122.820 -0.600 0.000 2.556 167 A HA 0.662 4.981 4.320 -0.001 0.000 0.294 167 A C -1.841 175.303 177.584 -0.732 0.000 1.091 167 A CA -0.815 50.850 52.037 -0.620 0.000 0.704 167 A CB 1.598 20.459 19.000 -0.231 0.000 1.300 167 A HN 0.433 nan 8.150 nan 0.000 0.406 168 F N 1.407 121.278 119.950 -0.131 0.000 2.450 168 F HA 0.552 5.078 4.527 -0.001 0.000 0.332 168 F C -1.781 173.924 175.800 -0.157 0.000 1.093 168 F CA -2.106 55.820 58.000 -0.124 0.000 1.003 168 F CB 1.683 40.704 39.000 0.035 0.000 1.151 168 F HN 0.335 nan 8.300 nan 0.000 0.474 169 P HA 0.095 nan 4.420 nan 0.000 0.271 169 P C -2.705 174.432 177.300 -0.272 0.000 1.244 169 P CA -1.288 61.609 63.100 -0.339 0.000 0.793 169 P CB -0.138 31.011 31.700 -0.919 0.000 0.984 170 P HA 0.233 nan 4.420 nan 0.000 0.265 170 P C 0.324 177.175 177.300 -0.747 0.000 1.187 170 P CA 1.109 63.571 63.100 -1.065 0.000 0.766 170 P CB -0.107 30.789 31.700 -1.340 0.000 0.820 171 G N 2.254 110.582 108.800 -0.786 0.000 2.337 171 G HA2 0.271 4.230 3.960 -0.001 0.000 0.298 171 G HA3 0.271 4.230 3.960 -0.001 0.000 0.298 171 G C -3.284 171.497 174.900 -0.199 0.000 1.335 171 G CA -0.826 44.044 45.100 -0.384 0.000 0.875 171 G HN 0.365 nan 8.290 nan 0.000 0.579 172 P HA 0.310 nan 4.420 nan 0.000 0.277 172 P C 0.731 177.908 177.300 -0.204 0.000 1.276 172 P CA 0.340 63.382 63.100 -0.097 0.000 0.788 172 P CB 0.522 32.164 31.700 -0.097 0.000 1.114 173 N N -1.464 117.144 118.700 -0.154 0.000 1.188 173 N HA -0.335 4.405 4.740 -0.001 0.000 0.128 173 N C 1.028 176.433 175.510 -0.175 0.000 0.759 173 N CA 2.145 55.069 53.050 -0.211 0.000 0.905 173 N CB -1.989 36.243 38.487 -0.424 0.000 1.156 173 N HN 0.682 nan 8.380 nan 0.000 0.553 174 Y N -0.241 120.002 120.300 -0.095 0.000 2.619 174 Y HA 0.365 4.914 4.550 -0.001 0.000 0.308 174 Y C 1.265 177.128 175.900 -0.061 0.000 1.192 174 Y CA -0.118 57.901 58.100 -0.135 0.000 1.319 174 Y CB -0.858 37.348 38.460 -0.423 0.000 1.030 174 Y HN 0.422 nan 8.280 nan 0.000 0.517 175 G N 0.566 109.293 108.800 -0.122 0.000 2.353 175 G HA2 0.350 4.310 3.960 -0.001 0.000 0.239 175 G HA3 0.350 4.310 3.960 -0.001 0.000 0.239 175 G C 1.059 176.122 174.900 0.271 0.000 1.295 175 G CA 0.192 45.304 45.100 0.019 0.000 0.884 175 G HN 1.055 nan 8.290 nan 0.000 0.537 176 G N 2.079 111.070 108.800 0.320 0.000 2.253 176 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.251 176 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.251 176 G C 0.304 175.407 174.900 0.338 0.000 0.998 176 G CA 0.435 45.832 45.100 0.495 0.000 0.621 176 G HN 0.803 nan 8.290 nan 0.000 0.524 177 D N 1.241 121.845 120.400 0.339 0.000 2.399 177 D HA 0.581 5.221 4.640 -0.001 0.000 0.241 177 D C 0.527 176.862 176.300 0.058 0.000 1.133 177 D CA 1.177 55.331 54.000 0.257 0.000 0.890 177 D CB 1.314 42.320 40.800 0.344 0.000 1.201 177 D HN 0.924 nan 8.370 nan 0.000 0.432 178 A N 2.406 125.230 122.820 0.006 0.000 2.356 178 A HA 0.512 4.832 4.320 -0.001 0.000 0.310 178 A C -1.030 176.497 177.584 -0.095 0.000 1.075 178 A CA -0.652 51.270 52.037 -0.192 0.000 0.746 178 A CB 0.823 19.780 19.000 -0.072 0.000 1.221 178 A HN 0.679 nan 8.150 nan 0.000 0.443 179 H N 0.645 119.397 119.070 -0.531 0.000 2.495 179 H HA 0.608 5.164 4.556 -0.001 0.000 0.348 179 H C -1.585 173.259 175.328 -0.806 0.000 1.113 179 H CA -0.500 55.265 56.048 -0.472 0.000 1.195 179 H CB 1.875 31.401 29.762 -0.392 0.000 1.521 179 H HN 0.564 nan 8.280 nan 0.000 0.509 180 F N 0.780 120.473 119.950 -0.429 0.000 2.507 180 F HA 0.096 4.623 4.527 -0.000 0.000 0.325 180 F C 0.248 175.671 175.800 -0.627 0.000 1.116 180 F CA -1.058 56.587 58.000 -0.593 0.000 0.930 180 F CB 1.392 39.745 39.000 -1.079 0.000 1.146 180 F HN 0.504 nan 8.300 nan 0.000 0.447 181 D N 2.193 122.113 120.400 -0.799 0.000 2.363 181 D HA -0.044 4.596 4.640 -0.001 0.000 0.263 181 D C 0.678 176.996 176.300 0.030 0.000 1.258 181 D CA 0.522 53.903 54.000 -1.031 0.000 0.907 181 D CB 0.681 40.876 40.800 -1.008 0.000 1.107 181 D HN 0.570 nan 8.370 nan 0.000 0.495 182 D N 2.224 122.676 120.400 0.086 0.000 2.371 182 D HA -0.089 4.551 4.640 -0.001 0.000 0.221 182 D C 0.616 177.005 176.300 0.149 0.000 0.986 182 D CA 0.444 54.612 54.000 0.280 0.000 0.899 182 D CB 0.335 41.259 40.800 0.207 0.000 0.902 182 D HN 0.337 nan 8.370 nan 0.000 0.530 183 D N 0.123 120.547 120.400 0.040 0.000 2.349 183 D HA -0.015 4.624 4.640 -0.001 0.000 0.224 183 D C 0.283 176.539 176.300 -0.073 0.000 1.029 183 D CA 0.398 54.398 54.000 0.000 0.000 0.879 183 D CB 0.232 41.035 40.800 0.004 0.000 0.906 183 D HN 0.270 nan 8.370 nan 0.000 0.528 184 E N 0.093 120.197 120.200 -0.161 0.000 2.318 184 E HA 0.206 4.555 4.350 -0.001 0.000 0.265 184 E C -0.027 176.303 176.600 -0.449 0.000 1.069 184 E CA -0.053 56.086 56.400 -0.435 0.000 0.893 184 E CB 0.847 29.928 29.700 -1.031 0.000 1.076 184 E HN -0.201 nan 8.360 nan 0.000 0.414 185 T N 2.235 116.556 114.554 -0.388 0.000 2.891 185 T HA 0.222 4.571 4.350 -0.001 0.000 0.315 185 T C -0.454 174.088 174.700 -0.263 0.000 1.054 185 T CA -0.444 61.520 62.100 -0.226 0.000 0.958 185 T CB -0.321 68.463 68.868 -0.139 0.000 1.008 185 T HN 0.184 nan 8.240 nan 0.000 0.521 186 W N 2.816 124.142 121.300 0.043 0.000 2.261 186 W HA 0.481 5.140 4.660 -0.001 0.000 0.323 186 W C 1.015 177.543 176.519 0.015 0.000 1.243 186 W CA -0.540 56.831 57.345 0.044 0.000 1.210 186 W CB 0.750 30.235 29.460 0.041 0.000 1.149 186 W HN 0.529 nan 8.180 nan 0.000 0.562 187 T N -2.312 112.394 114.554 0.253 0.000 2.841 187 T HA 0.372 4.722 4.350 -0.001 0.000 0.296 187 T C 0.488 175.266 174.700 0.129 0.000 1.166 187 T CA -0.405 61.783 62.100 0.146 0.000 1.007 187 T CB 1.375 70.301 68.868 0.096 0.000 1.253 187 T HN 0.370 nan 8.240 nan 0.000 0.511 188 S N -0.474 115.282 115.700 0.093 0.000 2.535 188 S HA 0.261 4.731 4.470 -0.001 0.000 0.214 188 S C 1.133 175.796 174.600 0.105 0.000 0.980 188 S CA 0.276 58.518 58.200 0.070 0.000 0.907 188 S CB -0.536 62.692 63.200 0.045 0.000 0.790 188 S HN 1.043 nan 8.310 nan 0.000 0.510 189 S N 2.170 117.948 115.700 0.130 0.000 2.496 189 S HA 0.535 5.005 4.470 -0.001 0.000 0.260 189 S C 0.873 175.647 174.600 0.290 0.000 1.122 189 S CA 0.136 58.444 58.200 0.179 0.000 1.019 189 S CB 0.427 63.693 63.200 0.110 0.000 1.226 189 S HN 0.528 nan 8.310 nan 0.000 0.502 190 S N -0.462 115.388 115.700 0.250 0.000 2.629 190 S HA 0.208 4.678 4.470 -0.001 0.000 0.236 190 S C 1.288 175.977 174.600 0.149 0.000 1.010 190 S CA -0.284 58.097 58.200 0.303 0.000 0.981 190 S CB -0.409 62.909 63.200 0.197 0.000 0.919 190 S HN 0.778 nan 8.310 nan 0.000 0.514 191 K N 1.593 122.043 120.400 0.083 0.000 2.002 191 K HA 0.127 4.447 4.320 -0.001 0.000 0.209 191 K C 1.474 178.043 176.600 -0.052 0.000 1.048 191 K CA 1.440 57.735 56.287 0.013 0.000 0.930 191 K CB -0.730 31.773 32.500 0.005 0.000 0.714 191 K HN 0.321 nan 8.250 nan 0.000 0.438 192 G N 0.033 108.792 108.800 -0.068 0.000 3.271 192 G HA2 0.298 4.257 3.960 -0.001 0.000 0.174 192 G HA3 0.298 4.257 3.960 -0.001 0.000 0.174 192 G C -1.096 173.633 174.900 -0.284 0.000 1.385 192 G CA -0.725 44.233 45.100 -0.236 0.000 0.979 192 G HN 0.164 nan 8.290 nan 0.000 0.610 193 Y N 1.377 121.546 120.300 -0.218 0.000 2.383 193 Y HA 0.304 4.853 4.550 -0.001 0.000 0.344 193 Y C 0.813 176.742 175.900 0.049 0.000 0.986 193 Y CA -0.990 56.933 58.100 -0.296 0.000 1.175 193 Y CB 0.706 38.711 38.460 -0.758 0.000 1.152 193 Y HN 0.296 nan 8.280 nan 0.000 0.511 194 N N 3.912 122.807 118.700 0.325 0.000 2.452 194 N HA -0.062 4.677 4.740 -0.001 0.000 0.266 194 N C 0.882 176.527 175.510 0.225 0.000 1.209 194 N CA -0.007 53.132 53.050 0.147 0.000 0.929 194 N CB 0.775 39.047 38.487 -0.359 0.000 1.063 194 N HN 0.790 nan 8.380 nan 0.000 0.472 195 L N 6.653 128.000 121.223 0.207 0.000 2.056 195 L HA -0.064 4.276 4.340 -0.001 0.000 0.207 195 L C 1.883 178.590 176.870 -0.273 0.000 1.078 195 L CA 1.597 56.416 54.840 -0.034 0.000 0.749 195 L CB -0.947 40.989 42.059 -0.205 0.000 0.901 195 L HN 0.672 nan 8.230 nan 0.000 0.433 196 F N -0.181 119.562 119.950 -0.345 0.000 2.069 196 F HA -0.255 4.272 4.527 -0.000 0.000 0.298 196 F C 2.215 177.798 175.800 -0.363 0.000 1.113 196 F CA 2.003 59.763 58.000 -0.400 0.000 1.214 196 F CB -0.577 38.219 39.000 -0.339 0.000 0.978 196 F HN 0.144 nan 8.300 nan 0.000 0.474 197 I N -0.052 120.076 120.570 -0.737 0.000 2.315 197 I HA -0.190 3.979 4.170 -0.001 0.000 0.248 197 I C 2.116 178.023 176.117 -0.350 0.000 1.117 197 I CA 1.168 62.005 61.300 -0.772 0.000 1.404 197 I CB -0.536 37.173 38.000 -0.485 0.000 1.071 197 I HN 0.096 nan 8.210 nan 0.000 0.419 198 V N 0.666 120.529 119.914 -0.086 0.000 2.379 198 V HA -0.204 3.915 4.120 -0.001 0.000 0.245 198 V C 2.665 178.813 176.094 0.089 0.000 1.044 198 V CA 1.569 63.938 62.300 0.115 0.000 1.036 198 V CB -1.322 30.692 31.823 0.317 0.000 0.664 198 V HN 0.513 nan 8.190 nan 0.000 0.453 199 A N 0.202 122.976 122.820 -0.076 0.000 1.902 199 A HA -0.128 4.192 4.320 -0.001 0.000 0.217 199 A C 2.435 179.938 177.584 -0.135 0.000 1.181 199 A CA 2.080 54.079 52.037 -0.064 0.000 0.623 199 A CB -0.786 17.883 19.000 -0.552 0.000 0.818 199 A HN 0.558 nan 8.150 nan 0.000 0.443 200 A N -0.900 121.712 122.820 -0.347 0.000 1.902 200 A HA -0.197 4.123 4.320 -0.001 0.000 0.217 200 A C 2.014 179.675 177.584 0.129 0.000 1.181 200 A CA 2.161 54.062 52.037 -0.227 0.000 0.623 200 A CB -0.885 17.687 19.000 -0.713 0.000 0.818 200 A HN 0.811 nan 8.150 nan 0.000 0.443 201 H N -0.392 118.657 119.070 -0.036 0.000 2.326 201 H HA -0.087 4.469 4.556 -0.001 0.000 0.301 201 H C 1.993 177.296 175.328 -0.041 0.000 1.081 201 H CA 1.839 57.906 56.048 0.032 0.000 1.334 201 H CB 0.058 29.837 29.762 0.028 0.000 1.385 201 H HN 0.360 nan 8.280 nan 0.000 0.504 202 E N 0.713 120.957 120.200 0.074 0.000 2.085 202 E HA -0.150 4.200 4.350 -0.001 0.000 0.194 202 E C 2.539 179.082 176.600 -0.096 0.000 0.994 202 E CA 0.989 57.394 56.400 0.009 0.000 0.801 202 E CB -0.393 29.264 29.700 -0.071 0.000 0.743 202 E HN 0.559 nan 8.360 nan 0.000 0.453 203 L N 0.227 121.367 121.223 -0.138 0.000 2.191 203 L HA -0.097 4.243 4.340 -0.001 0.000 0.212 203 L C 2.397 178.943 176.870 -0.540 0.000 1.103 203 L CA 1.030 55.681 54.840 -0.316 0.000 0.769 203 L CB -0.723 41.063 42.059 -0.454 0.000 0.908 203 L HN 0.183 nan 8.230 nan 0.000 0.438 204 G N -0.992 107.473 108.800 -0.558 0.000 2.418 204 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.217 204 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.217 204 G C 1.362 176.003 174.900 -0.431 0.000 1.158 204 G CA 0.461 45.049 45.100 -0.852 0.000 0.771 204 G HN 0.349 nan 8.290 nan 0.000 0.545 205 H N 0.897 119.841 119.070 -0.209 0.000 2.326 205 H HA 0.006 4.562 4.556 -0.001 0.000 0.301 205 H C 3.009 178.363 175.328 0.042 0.000 1.081 205 H CA 1.381 57.428 56.048 -0.002 0.000 1.334 205 H CB -0.536 29.210 29.762 -0.026 0.000 1.385 205 H HN 0.270 nan 8.280 nan 0.000 0.504 206 S N 0.499 116.261 115.700 0.104 0.000 2.440 206 S HA -0.064 4.405 4.470 -0.001 0.000 0.238 206 S C 2.167 176.958 174.600 0.318 0.000 1.010 206 S CA 0.650 58.956 58.200 0.177 0.000 0.972 206 S CB -0.101 63.179 63.200 0.134 0.000 0.774 206 S HN 0.292 nan 8.310 nan 0.000 0.501 207 L N -0.365 120.950 121.223 0.153 0.000 2.585 207 L HA 0.280 4.620 4.340 -0.001 0.000 0.226 207 L C 1.692 178.735 176.870 0.288 0.000 1.113 207 L CA 0.510 55.517 54.840 0.277 0.000 0.876 207 L CB 0.087 42.136 42.059 -0.017 0.000 1.072 207 L HN 0.504 nan 8.230 nan 0.000 0.468 208 G N -0.036 108.897 108.800 0.222 0.000 2.227 208 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.168 208 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.168 208 G C 0.003 175.033 174.900 0.218 0.000 1.006 208 G CA -0.658 44.612 45.100 0.283 0.000 0.684 208 G HN 0.076 nan 8.290 nan 0.000 0.489 209 L N 1.619 122.887 121.223 0.075 0.000 2.292 209 L HA 0.539 4.878 4.340 -0.001 0.000 0.284 209 L C 0.342 177.062 176.870 -0.249 0.000 1.065 209 L CA -0.783 54.001 54.840 -0.095 0.000 0.806 209 L CB 1.265 43.264 42.059 -0.101 0.000 1.175 209 L HN 0.127 nan 8.230 nan 0.000 0.431 210 D N 0.674 120.744 120.400 -0.549 0.000 2.511 210 D HA 0.183 4.823 4.640 -0.001 0.000 0.276 210 D C -0.207 176.006 176.300 -0.146 0.000 1.220 210 D CA -0.403 53.207 54.000 -0.650 0.000 1.077 210 D CB 0.603 40.877 40.800 -0.876 0.000 1.126 210 D HN 0.381 nan 8.370 nan 0.000 0.583 211 H N -0.598 118.498 119.070 0.044 0.000 2.732 211 H HA 0.242 4.798 4.556 -0.001 0.000 0.351 211 H C 0.111 175.479 175.328 0.066 0.000 1.090 211 H CA -0.154 55.953 56.048 0.098 0.000 1.431 211 H CB 0.860 30.686 29.762 0.106 0.000 1.447 211 H HN 0.022 nan 8.280 nan 0.000 0.582 212 S N 0.951 116.824 115.700 0.288 0.000 2.646 212 S HA 0.140 4.610 4.470 -0.001 0.000 0.276 212 S C 0.839 175.621 174.600 0.302 0.000 1.222 212 S CA -0.854 57.497 58.200 0.252 0.000 1.014 212 S CB 0.881 64.252 63.200 0.285 0.000 0.991 212 S HN 0.695 nan 8.310 nan 0.000 0.533 213 K N 0.788 121.330 120.400 0.238 0.000 2.367 213 K HA 0.130 4.450 4.320 -0.001 0.000 0.194 213 K C -0.279 176.493 176.600 0.285 0.000 1.027 213 K CA -0.049 56.401 56.287 0.272 0.000 1.075 213 K CB 0.171 32.747 32.500 0.128 0.000 0.845 213 K HN 0.505 nan 8.250 nan 0.000 0.529 214 D N 1.758 122.282 120.400 0.206 0.000 2.336 214 D HA 0.065 4.705 4.640 -0.001 0.000 0.249 214 D C -1.998 174.160 176.300 -0.238 0.000 1.213 214 D CA -2.275 51.738 54.000 0.022 0.000 0.870 214 D CB 1.585 42.413 40.800 0.047 0.000 1.076 214 D HN -0.141 nan 8.370 nan 0.000 0.483 215 P HA -0.054 nan 4.420 nan 0.000 0.220 215 P C 1.000 177.885 177.300 -0.691 0.000 1.144 215 P CA 0.866 63.164 63.100 -1.336 0.000 0.800 215 P CB 0.317 31.573 31.700 -0.740 0.000 0.772 216 G N -1.721 106.891 108.800 -0.313 0.000 3.088 216 G HA2 0.337 4.296 3.960 -0.001 0.000 0.217 216 G HA3 0.337 4.296 3.960 -0.001 0.000 0.217 216 G C 0.406 175.286 174.900 -0.035 0.000 1.159 216 G CA 0.175 45.190 45.100 -0.143 0.000 0.760 216 G HN 0.373 nan 8.290 nan 0.000 0.550 217 A N 0.008 122.837 122.820 0.016 0.000 2.322 217 A HA 0.564 4.884 4.320 -0.001 0.000 0.269 217 A C 1.231 178.947 177.584 0.220 0.000 1.094 217 A CA -0.563 51.554 52.037 0.134 0.000 0.807 217 A CB 0.882 19.998 19.000 0.193 0.000 1.047 217 A HN 0.314 nan 8.150 nan 0.000 0.487 218 L N 1.618 122.981 121.223 0.234 0.000 2.141 218 L HA -0.046 4.294 4.340 -0.001 0.000 0.209 218 L C 1.612 178.731 176.870 0.415 0.000 1.094 218 L CA 1.816 56.836 54.840 0.299 0.000 0.763 218 L CB -0.369 41.860 42.059 0.283 0.000 0.908 218 L HN 0.645 nan 8.230 nan 0.000 0.437 219 M N -0.882 118.930 119.600 0.353 0.000 2.628 219 M HA 0.068 4.548 4.480 -0.001 0.000 0.232 219 M C 0.153 176.730 176.300 0.461 0.000 1.128 219 M CA -0.304 55.193 55.300 0.328 0.000 1.040 219 M CB -1.407 31.296 32.600 0.171 0.000 1.608 219 M HN 0.105 nan 8.290 nan 0.000 0.507 220 F N 4.215 124.299 119.950 0.224 0.000 2.529 220 F HA 0.181 4.708 4.527 -0.001 0.000 0.365 220 F C -1.245 174.561 175.800 0.009 0.000 1.102 220 F CA -2.013 56.050 58.000 0.106 0.000 1.271 220 F CB 0.656 39.696 39.000 0.067 0.000 1.120 220 F HN 0.028 nan 8.300 nan 0.000 0.579 221 P HA 0.022 nan 4.420 nan 0.000 0.269 221 P C -0.456 176.614 177.300 -0.384 0.000 1.376 221 P CA 1.040 63.730 63.100 -0.685 0.000 0.775 221 P CB -0.343 30.840 31.700 -0.863 0.000 1.345 222 I N -0.233 120.238 120.570 -0.165 0.000 2.498 222 I HA 0.236 4.406 4.170 -0.001 0.000 0.290 222 I C -0.288 175.899 176.117 0.117 0.000 1.032 222 I CA -1.492 59.827 61.300 0.031 0.000 1.073 222 I CB 2.056 40.152 38.000 0.160 0.000 1.251 222 I HN -0.187 nan 8.210 nan 0.000 0.426 223 Y N 6.102 126.416 120.300 0.024 0.000 2.496 223 Y HA 0.336 4.885 4.550 -0.001 0.000 0.334 223 Y C 0.140 176.118 175.900 0.131 0.000 1.080 223 Y CA 0.005 58.148 58.100 0.072 0.000 1.355 223 Y CB 0.634 39.159 38.460 0.107 0.000 1.193 223 Y HN 0.568 nan 8.280 nan 0.000 0.523 224 T N 4.048 118.322 114.554 -0.467 0.000 3.348 224 T HA 0.205 4.555 4.350 -0.001 0.000 0.328 224 T C -1.481 173.032 174.700 -0.313 0.000 0.913 224 T CA -0.635 61.284 62.100 -0.302 0.000 1.043 224 T CB -0.503 68.328 68.868 -0.061 0.000 1.021 224 T HN 0.690 nan 8.240 nan 0.000 0.461 225 Y N 3.745 123.731 120.300 -0.524 0.000 2.328 225 Y HA 0.555 5.104 4.550 -0.001 0.000 0.337 225 Y C 0.739 176.593 175.900 -0.076 0.000 1.008 225 Y CA -0.627 57.317 58.100 -0.260 0.000 1.129 225 Y CB 1.367 39.721 38.460 -0.176 0.000 1.185 225 Y HN 0.942 nan 8.280 nan 0.000 0.476 232 M N 6.836 125.923 119.600 -0.854 0.000 2.326 232 M HA 0.421 4.901 4.480 -0.001 0.000 0.306 232 M C -1.340 174.372 176.300 -0.979 0.000 1.054 232 M CA -1.135 53.766 55.300 -0.666 0.000 0.922 232 M CB 1.981 34.388 32.600 -0.322 0.000 1.632 232 M HN 0.575 nan 8.290 nan 0.000 0.436 233 L N 5.856 126.683 121.223 -0.660 0.000 2.534 233 L HA 0.264 4.603 4.340 -0.001 0.000 0.271 233 L C -2.157 174.554 176.870 -0.264 0.000 1.178 233 L CA -0.832 53.743 54.840 -0.442 0.000 0.907 233 L CB -0.079 41.812 42.059 -0.280 0.000 1.164 233 L HN 0.379 nan 8.230 nan 0.000 0.482 234 P HA -0.014 nan 4.420 nan 0.000 0.267 234 P C 0.130 177.411 177.300 -0.031 0.000 1.201 234 P CA -0.010 63.037 63.100 -0.088 0.000 0.775 234 P CB 0.568 32.253 31.700 -0.026 0.000 0.854 235 D N 1.153 121.545 120.400 -0.013 0.000 2.133 235 D HA -0.224 4.415 4.640 -0.001 0.000 0.195 235 D C 1.405 177.745 176.300 0.067 0.000 0.997 235 D CA 1.675 55.687 54.000 0.020 0.000 0.840 235 D CB -0.448 40.365 40.800 0.021 0.000 0.947 235 D HN 0.464 nan 8.370 nan 0.000 0.452 236 D N -0.356 120.098 120.400 0.091 0.000 2.133 236 D HA -0.165 4.475 4.640 -0.001 0.000 0.195 236 D C 1.485 177.892 176.300 0.179 0.000 0.997 236 D CA 1.477 55.578 54.000 0.168 0.000 0.840 236 D CB -0.072 40.827 40.800 0.165 0.000 0.947 236 D HN 0.218 nan 8.370 nan 0.000 0.452 237 D N -0.386 120.103 120.400 0.148 0.000 2.117 237 D HA -0.109 4.530 4.640 -0.001 0.000 0.198 237 D C 2.327 178.728 176.300 0.167 0.000 0.982 237 D CA 0.651 54.767 54.000 0.193 0.000 0.828 237 D CB -0.156 40.757 40.800 0.187 0.000 0.967 237 D HN 0.197 nan 8.370 nan 0.000 0.464 238 V N 1.662 121.633 119.914 0.095 0.000 2.295 238 V HA -0.231 3.888 4.120 -0.001 0.000 0.246 238 V C 2.611 178.740 176.094 0.057 0.000 1.049 238 V CA 1.457 63.810 62.300 0.087 0.000 1.024 238 V CB -0.422 31.428 31.823 0.045 0.000 0.648 238 V HN 0.134 nan 8.190 nan 0.000 0.447 239 Q N 0.236 120.050 119.800 0.023 0.000 2.061 239 Q HA -0.162 4.178 4.340 -0.001 0.000 0.204 239 Q C 2.413 178.194 176.000 -0.365 0.000 0.984 239 Q CA 2.082 57.864 55.803 -0.034 0.000 0.846 239 Q CB -0.976 27.829 28.738 0.113 0.000 0.902 239 Q HN 0.685 nan 8.270 nan 0.000 0.421 240 G N 0.794 109.194 108.800 -0.667 0.000 2.433 240 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.216 240 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.216 240 G C 1.485 176.229 174.900 -0.260 0.000 1.186 240 G CA 0.677 45.130 45.100 -1.079 0.000 0.779 240 G HN 0.325 nan 8.290 nan 0.000 0.543 241 I N 0.523 121.113 120.570 0.032 0.000 2.394 241 I HA -0.055 4.114 4.170 -0.001 0.000 0.251 241 I C 2.742 179.003 176.117 0.240 0.000 1.136 241 I CA 1.144 62.581 61.300 0.228 0.000 1.425 241 I CB -0.139 38.115 38.000 0.422 0.000 1.079 241 I HN 0.224 nan 8.210 nan 0.000 0.425 242 Q N -1.182 118.709 119.800 0.153 0.000 2.311 242 Q HA -0.158 4.181 4.340 -0.001 0.000 0.203 242 Q C 2.065 178.119 176.000 0.089 0.000 0.954 242 Q CA 1.144 57.029 55.803 0.137 0.000 0.885 242 Q CB -0.183 28.621 28.738 0.109 0.000 0.963 242 Q HN 0.586 nan 8.270 nan 0.000 0.471 243 F N 0.684 120.586 119.950 -0.081 0.000 2.186 243 F HA -0.147 4.380 4.527 -0.001 0.000 0.299 243 F C 1.557 177.306 175.800 -0.084 0.000 1.090 243 F CA 1.097 59.052 58.000 -0.074 0.000 1.307 243 F CB 0.071 38.998 39.000 -0.123 0.000 1.019 243 F HN -0.051 nan 8.300 nan 0.000 0.489 244 L N -1.197 119.962 121.223 -0.106 0.000 2.095 244 L HA -0.158 4.181 4.340 -0.001 0.000 0.204 244 L C 1.509 178.016 176.870 -0.605 0.000 1.080 244 L CA 1.293 55.891 54.840 -0.403 0.000 0.759 244 L CB -0.543 41.291 42.059 -0.373 0.000 0.914 244 L HN 0.161 nan 8.230 nan 0.000 0.439 245 Y N -1.124 119.171 120.300 -0.010 0.000 2.445 245 Y HA 0.320 4.869 4.550 -0.001 0.000 0.247 245 Y C 1.419 177.316 175.900 -0.005 0.000 1.129 245 Y CA -0.378 57.726 58.100 0.006 0.000 1.251 245 Y CB 0.005 38.501 38.460 0.059 0.000 1.176 245 Y HN -0.028 nan 8.280 nan 0.000 0.522 246 G N 0.000 108.853 108.800 0.089 0.000 5.446 246 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 246 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 246 G CA 0.000 45.136 45.100 0.060 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925