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 1ztq_1_C DATA FIRST_RESID 79 DATA SEQUENCE YNVFXXXLKW SKMNLTYRIV NYTPDMTHSE VEKAFKKAFK VWSDVTPLNF DATA SEQUENCE TRLHDGIADI MISFGIKEHG DFYPFDGPSG LLAHAFPPGP NYGGDAHFDD DATA SEQUENCE DETWTSSSKG YNLFLVAAHE FGHSLGLDHS KDPGALMFPI YTXXXXXXXX DATA SEQUENCE XPDDDVQGIQ SLYGP 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 79 Y HA 0.000 nan 4.550 nan 0.000 0.201 79 Y C 0.000 175.904 175.900 0.007 0.000 1.272 79 Y CA 0.000 58.121 58.100 0.035 0.000 1.940 79 Y CB 0.000 38.474 38.460 0.024 0.000 1.050 80 N N 0.471 119.328 118.700 0.262 0.000 2.452 80 N HA 0.545 5.285 4.740 0.000 0.000 0.277 80 N C -1.157 174.360 175.510 0.012 0.000 1.078 80 N CA -0.239 52.867 53.050 0.093 0.000 0.947 80 N CB 3.061 41.557 38.487 0.016 0.000 1.655 80 N HN 0.864 nan 8.380 nan 0.000 0.490 81 V N -1.016 118.887 119.914 -0.019 0.000 3.438 81 V HA 0.711 4.831 4.120 0.000 0.000 0.298 81 V C 0.135 176.091 176.094 -0.230 0.000 1.148 81 V CA -0.465 61.719 62.300 -0.194 0.000 0.994 81 V CB 0.428 32.203 31.823 -0.080 0.000 1.236 81 V HN 0.326 nan 8.190 nan 0.000 0.455 87 K N 0.721 121.058 120.400 -0.104 0.000 2.607 87 K HA 0.498 4.818 4.320 0.000 0.000 0.287 87 K C -2.027 174.564 176.600 -0.015 0.000 0.996 87 K CA -1.130 55.123 56.287 -0.058 0.000 0.876 87 K CB 1.233 33.694 32.500 -0.066 0.000 1.496 87 K HN 0.282 nan 8.250 nan 0.000 0.415 88 W N 1.707 123.195 121.300 0.314 0.000 2.266 88 W HA 0.172 4.832 4.660 0.000 0.000 0.317 88 W C 0.894 177.501 176.519 0.147 0.000 1.310 88 W CA -0.284 57.154 57.345 0.155 0.000 1.207 88 W CB 1.331 30.806 29.460 0.025 0.000 1.199 88 W HN 0.706 nan 8.180 nan 0.000 0.544 89 S N 2.019 117.899 115.700 0.300 0.000 2.677 89 S HA 0.204 4.674 4.470 0.000 0.000 0.246 89 S C -0.257 174.422 174.600 0.132 0.000 1.005 89 S CA -0.667 57.642 58.200 0.183 0.000 1.062 89 S CB -0.786 62.484 63.200 0.117 0.000 0.778 89 S HN 0.519 nan 8.310 nan 0.000 0.461 90 K N -0.710 119.765 120.400 0.125 0.000 2.562 90 K HA 0.455 4.776 4.320 0.000 0.000 0.267 90 K C -0.146 176.388 176.600 -0.110 0.000 0.938 90 K CA -0.997 55.291 56.287 0.003 0.000 0.840 90 K CB 0.838 33.326 32.500 -0.021 0.000 1.390 90 K HN -0.135 nan 8.250 nan 0.000 0.428 91 M N 0.346 119.849 119.600 -0.161 0.000 2.501 91 M HA 0.095 4.575 4.480 0.000 0.000 0.261 91 M C -0.247 175.826 176.300 -0.378 0.000 1.129 91 M CA 0.437 55.575 55.300 -0.271 0.000 1.126 91 M CB -0.736 31.756 32.600 -0.179 0.000 1.359 91 M HN 0.543 nan 8.290 nan 0.000 0.471 92 N N 2.158 120.673 118.700 -0.309 0.000 2.469 92 N HA 0.404 5.144 4.740 0.000 0.000 0.239 92 N C -0.838 174.421 175.510 -0.420 0.000 1.053 92 N CA 0.106 52.951 53.050 -0.342 0.000 0.937 92 N CB 1.187 39.544 38.487 -0.217 0.000 1.163 92 N HN 0.230 nan 8.380 nan 0.000 0.509 93 L N 0.988 121.841 121.223 -0.615 0.000 2.334 93 L HA 0.550 4.890 4.340 0.000 0.000 0.272 93 L C 0.796 177.427 176.870 -0.398 0.000 1.020 93 L CA -0.801 53.663 54.840 -0.628 0.000 0.812 93 L CB 1.804 43.312 42.059 -0.918 0.000 1.264 93 L HN 0.364 nan 8.230 nan 0.000 0.439 94 T N -1.450 112.927 114.554 -0.294 0.000 2.863 94 T HA 0.657 5.007 4.350 0.000 0.000 0.285 94 T C -0.801 173.852 174.700 -0.080 0.000 1.009 94 T CA -0.626 61.376 62.100 -0.163 0.000 0.989 94 T CB 1.502 70.273 68.868 -0.161 0.000 1.004 94 T HN 0.461 nan 8.240 nan 0.000 0.455 95 Y N 0.402 120.588 120.300 -0.191 0.000 2.633 95 Y HA 0.873 5.423 4.550 0.000 0.000 0.339 95 Y C -0.422 175.452 175.900 -0.044 0.000 1.045 95 Y CA -1.755 56.263 58.100 -0.137 0.000 1.098 95 Y CB 1.645 39.986 38.460 -0.198 0.000 1.296 95 Y HN 0.996 nan 8.280 nan 0.000 0.494 96 R N 2.005 122.528 120.500 0.038 0.000 2.535 96 R HA 0.512 4.852 4.340 0.000 0.000 0.274 96 R C -2.126 174.211 176.300 0.062 0.000 1.090 96 R CA -0.666 55.414 56.100 -0.032 0.000 0.930 96 R CB 1.478 31.773 30.300 -0.008 0.000 1.223 96 R HN 0.961 nan 8.270 nan 0.000 0.441 97 I N 5.771 126.371 120.570 0.051 0.000 2.278 97 I HA 0.066 4.236 4.170 0.000 0.000 0.296 97 I C 1.453 177.579 176.117 0.015 0.000 1.121 97 I CA -0.375 60.929 61.300 0.006 0.000 1.267 97 I CB 1.392 39.369 38.000 -0.038 0.000 1.447 97 I HN 0.518 nan 8.210 nan 0.000 0.509 98 V N 6.251 126.191 119.914 0.043 0.000 2.295 98 V HA -0.200 3.920 4.120 0.000 0.000 0.246 98 V C 0.954 177.132 176.094 0.140 0.000 1.049 98 V CA 1.791 64.147 62.300 0.094 0.000 1.024 98 V CB -0.859 31.024 31.823 0.099 0.000 0.648 98 V HN 0.981 nan 8.190 nan 0.000 0.447 99 N N -2.642 116.135 118.700 0.128 0.000 2.972 99 N HA 0.417 5.158 4.740 0.000 0.000 0.262 99 N C -1.847 173.757 175.510 0.157 0.000 1.478 99 N CA -0.824 52.370 53.050 0.239 0.000 0.841 99 N CB 1.637 40.270 38.487 0.243 0.000 1.512 99 N HN 0.081 nan 8.380 nan 0.000 0.548 100 Y N -0.505 119.869 120.300 0.123 0.000 2.536 100 Y HA 0.370 4.921 4.550 0.000 0.000 0.347 100 Y C 0.618 176.226 175.900 -0.487 0.000 1.000 100 Y CA -0.840 57.158 58.100 -0.170 0.000 1.051 100 Y CB 2.246 40.509 38.460 -0.328 0.000 1.259 100 Y HN 0.509 nan 8.280 nan 0.000 0.468 101 T N 3.435 117.407 114.554 -0.969 0.000 2.913 101 T HA 0.151 4.501 4.350 0.000 0.000 0.297 101 T C -1.553 172.943 174.700 -0.340 0.000 1.029 101 T CA -1.726 59.892 62.100 -0.804 0.000 1.104 101 T CB 0.743 68.955 68.868 -1.094 0.000 0.964 101 T HN 0.512 nan 8.240 nan 0.000 0.532 102 P HA 0.095 nan 4.420 nan 0.000 0.236 102 P C 0.487 177.735 177.300 -0.088 0.000 1.177 102 P CA 0.403 63.440 63.100 -0.105 0.000 0.773 102 P CB 0.300 31.973 31.700 -0.045 0.000 0.878 103 D N 0.019 120.371 120.400 -0.080 0.000 2.117 103 D HA -0.014 4.626 4.640 0.000 0.000 0.198 103 D C 1.185 177.454 176.300 -0.052 0.000 0.982 103 D CA 1.299 55.278 54.000 -0.035 0.000 0.828 103 D CB -0.139 40.685 40.800 0.039 0.000 0.967 103 D HN 0.289 nan 8.370 nan 0.000 0.464 104 M N -0.825 118.717 119.600 -0.098 0.000 2.716 104 M HA 0.259 4.739 4.480 0.000 0.000 0.307 104 M C 0.130 176.363 176.300 -0.112 0.000 1.223 104 M CA -0.822 54.427 55.300 -0.085 0.000 0.871 104 M CB 2.334 34.885 32.600 -0.082 0.000 1.739 104 M HN -0.250 nan 8.290 nan 0.000 0.475 105 T N -3.168 111.346 114.554 -0.067 0.000 2.898 105 T HA 0.184 4.534 4.350 0.000 0.000 0.301 105 T C 0.703 175.372 174.700 -0.052 0.000 1.049 105 T CA -0.073 61.998 62.100 -0.048 0.000 1.095 105 T CB 0.418 69.291 68.868 0.008 0.000 0.976 105 T HN 0.676 nan 8.240 nan 0.000 0.539 106 H N 0.855 119.838 119.070 -0.145 0.000 2.390 106 H HA -0.053 4.503 4.556 0.000 0.000 0.298 106 H C 2.571 177.908 175.328 0.016 0.000 1.106 106 H CA 2.142 58.050 56.048 -0.233 0.000 1.297 106 H CB -0.398 29.052 29.762 -0.521 0.000 1.375 106 H HN 0.670 nan 8.280 nan 0.000 0.509 107 S N -0.237 115.532 115.700 0.116 0.000 2.406 107 S HA -0.138 4.332 4.470 0.000 0.000 0.228 107 S C 1.872 176.510 174.600 0.063 0.000 1.020 107 S CA 1.011 59.265 58.200 0.090 0.000 0.965 107 S CB -0.014 63.217 63.200 0.052 0.000 0.798 107 S HN 0.488 nan 8.310 nan 0.000 0.488 108 E N 0.205 120.422 120.200 0.029 0.000 2.047 108 E HA -0.091 4.259 4.350 0.000 0.000 0.191 108 E C 2.150 178.721 176.600 -0.048 0.000 0.987 108 E CA 1.408 57.801 56.400 -0.012 0.000 0.799 108 E CB -0.234 29.448 29.700 -0.030 0.000 0.752 108 E HN 0.345 nan 8.360 nan 0.000 0.449 109 V N 1.623 121.511 119.914 -0.044 0.000 2.233 109 V HA -0.303 3.817 4.120 0.000 0.000 0.247 109 V C 2.069 178.082 176.094 -0.136 0.000 1.050 109 V CA 2.191 64.390 62.300 -0.168 0.000 1.010 109 V CB -0.571 31.285 31.823 0.055 0.000 0.637 109 V HN 0.237 nan 8.190 nan 0.000 0.444 110 E N -0.309 119.997 120.200 0.176 0.000 2.160 110 E HA -0.279 4.071 4.350 0.000 0.000 0.195 110 E C 2.254 178.989 176.600 0.225 0.000 0.991 110 E CA 1.545 58.124 56.400 0.299 0.000 0.810 110 E CB -0.164 29.722 29.700 0.310 0.000 0.742 110 E HN 0.571 nan 8.360 nan 0.000 0.466 111 K N 0.312 120.776 120.400 0.107 0.000 2.167 111 K HA 0.009 4.329 4.320 0.000 0.000 0.203 111 K C 2.048 178.672 176.600 0.040 0.000 1.052 111 K CA 0.863 57.196 56.287 0.077 0.000 0.956 111 K CB 0.032 32.549 32.500 0.028 0.000 0.735 111 K HN 0.086 nan 8.250 nan 0.000 0.451 112 A N 0.665 123.458 122.820 -0.046 0.000 1.898 112 A HA -0.079 4.241 4.320 0.000 0.000 0.216 112 A C 1.754 179.385 177.584 0.079 0.000 1.181 112 A CA 1.039 53.043 52.037 -0.056 0.000 0.620 112 A CB -0.593 18.267 19.000 -0.232 0.000 0.819 112 A HN 0.314 nan 8.150 nan 0.000 0.442 113 F N 0.051 120.062 119.950 0.102 0.000 2.163 113 F HA 0.013 4.540 4.527 0.000 0.000 0.297 113 F C 2.175 178.089 175.800 0.189 0.000 1.094 113 F CA 1.222 59.282 58.000 0.101 0.000 1.290 113 F CB -0.601 38.511 39.000 0.186 0.000 1.017 113 F HN 0.210 nan 8.300 nan 0.000 0.483 114 K N 0.733 121.395 120.400 0.437 0.000 2.147 114 K HA -0.226 4.094 4.320 0.000 0.000 0.205 114 K C 2.155 178.923 176.600 0.280 0.000 1.049 114 K CA 1.477 57.990 56.287 0.378 0.000 0.936 114 K CB -0.079 32.608 32.500 0.311 0.000 0.722 114 K HN 0.138 nan 8.250 nan 0.000 0.446 115 K N -0.314 120.214 120.400 0.214 0.000 2.228 115 K HA 0.006 4.326 4.320 0.000 0.000 0.202 115 K C 1.718 178.543 176.600 0.376 0.000 1.051 115 K CA 0.877 57.247 56.287 0.139 0.000 0.960 115 K CB 0.033 32.437 32.500 -0.161 0.000 0.743 115 K HN 0.204 nan 8.250 nan 0.000 0.458 116 A N -0.120 122.932 122.820 0.386 0.000 2.016 116 A HA 0.011 4.331 4.320 0.000 0.000 0.217 116 A C 1.722 179.372 177.584 0.109 0.000 1.162 116 A CA 0.780 52.904 52.037 0.145 0.000 0.662 116 A CB -0.470 18.385 19.000 -0.241 0.000 0.812 116 A HN 0.331 nan 8.150 nan 0.000 0.450 117 F N -0.314 119.748 119.950 0.187 0.000 2.219 117 F HA 0.033 4.560 4.527 0.000 0.000 0.294 117 F C 2.222 178.015 175.800 -0.012 0.000 1.086 117 F CA 1.289 59.214 58.000 -0.125 0.000 1.330 117 F CB 0.066 38.638 39.000 -0.713 0.000 1.047 117 F HN 0.080 nan 8.300 nan 0.000 0.495 118 K N 0.584 121.136 120.400 0.253 0.000 2.281 118 K HA -0.143 4.177 4.320 0.000 0.000 0.203 118 K C 1.812 178.496 176.600 0.139 0.000 1.046 118 K CA 0.874 57.286 56.287 0.209 0.000 0.938 118 K CB -0.117 32.481 32.500 0.163 0.000 0.737 118 K HN 0.105 nan 8.250 nan 0.000 0.458 119 V N -0.168 119.770 119.914 0.041 0.000 2.407 119 V HA -0.228 3.892 4.120 0.000 0.000 0.248 119 V C 1.464 177.457 176.094 -0.167 0.000 1.055 119 V CA 1.803 64.000 62.300 -0.171 0.000 1.049 119 V CB -0.424 31.119 31.823 -0.466 0.000 0.662 119 V HN 0.470 nan 8.190 nan 0.000 0.455 120 W N -0.224 121.182 121.300 0.177 0.000 2.704 120 W HA -0.001 4.659 4.660 0.000 0.000 0.266 120 W C 2.724 179.405 176.519 0.269 0.000 1.266 120 W CA 0.646 58.119 57.345 0.213 0.000 1.377 120 W CB -0.278 29.332 29.460 0.249 0.000 1.082 120 W HN 0.264 nan 8.180 nan 0.000 0.608 121 S N -0.478 115.532 115.700 0.517 0.000 2.436 121 S HA -0.137 4.333 4.470 0.000 0.000 0.228 121 S C 1.234 175.988 174.600 0.257 0.000 1.014 121 S CA 1.244 59.702 58.200 0.431 0.000 0.950 121 S CB -0.411 63.073 63.200 0.474 0.000 0.784 121 S HN 0.022 nan 8.310 nan 0.000 0.504 122 D N 1.689 122.216 120.400 0.212 0.000 2.264 122 D HA -0.016 4.624 4.640 0.000 0.000 0.208 122 D C 1.523 177.901 176.300 0.131 0.000 0.966 122 D CA 1.233 55.316 54.000 0.139 0.000 0.864 122 D CB 0.112 40.970 40.800 0.095 0.000 0.933 122 D HN 0.581 nan 8.370 nan 0.000 0.499 123 V N -2.640 117.378 119.914 0.173 0.000 3.159 123 V HA 0.394 4.514 4.120 0.000 0.000 0.333 123 V C 0.222 176.424 176.094 0.181 0.000 1.424 123 V CA 0.005 62.400 62.300 0.159 0.000 1.125 123 V CB -0.014 31.904 31.823 0.157 0.000 1.075 123 V HN 0.042 nan 8.190 nan 0.000 0.482 124 T N -3.856 110.811 114.554 0.189 0.000 2.787 124 T HA 0.604 4.954 4.350 0.000 0.000 0.297 124 T C -2.972 171.795 174.700 0.112 0.000 1.221 124 T CA -1.170 61.036 62.100 0.176 0.000 1.006 124 T CB 1.569 70.584 68.868 0.246 0.000 1.328 124 T HN -0.049 nan 8.240 nan 0.000 0.509 125 P HA 0.315 nan 4.420 nan 0.000 0.253 125 P C -0.075 177.187 177.300 -0.064 0.000 1.260 125 P CA -0.109 62.999 63.100 0.014 0.000 0.800 125 P CB -0.125 31.584 31.700 0.016 0.000 1.162 126 L N 0.417 121.593 121.223 -0.079 0.000 2.453 126 L HA 0.103 4.443 4.340 0.000 0.000 0.272 126 L C 0.542 177.264 176.870 -0.246 0.000 1.182 126 L CA 0.588 55.274 54.840 -0.257 0.000 0.858 126 L CB 0.077 42.016 42.059 -0.201 0.000 1.120 126 L HN 0.026 nan 8.230 nan 0.000 0.474 127 N N 2.778 121.182 118.700 -0.493 0.000 2.346 127 N HA 0.508 5.249 4.740 0.000 0.000 0.289 127 N C -1.460 173.680 175.510 -0.617 0.000 1.027 127 N CA -0.587 52.259 53.050 -0.339 0.000 0.864 127 N CB 1.713 40.082 38.487 -0.197 0.000 1.370 127 N HN 0.230 nan 8.380 nan 0.000 0.481 128 F N 0.619 120.492 119.950 -0.128 0.000 2.480 128 F HA 0.485 5.012 4.527 0.000 0.000 0.329 128 F C 0.427 176.195 175.800 -0.053 0.000 1.091 128 F CA -0.501 57.385 58.000 -0.190 0.000 0.972 128 F CB 2.043 40.787 39.000 -0.427 0.000 1.150 128 F HN 0.146 nan 8.300 nan 0.000 0.467 129 T N 2.011 116.614 114.554 0.082 0.000 2.848 129 T HA 0.406 4.756 4.350 0.000 0.000 0.285 129 T C -0.654 173.940 174.700 -0.177 0.000 0.995 129 T CA -0.845 61.257 62.100 0.004 0.000 0.970 129 T CB 1.710 70.535 68.868 -0.070 0.000 0.976 129 T HN 0.526 nan 8.240 nan 0.000 0.441 130 R N 3.174 123.505 120.500 -0.281 0.000 2.221 130 R HA 0.481 4.821 4.340 0.000 0.000 0.327 130 R C -0.716 175.421 176.300 -0.272 0.000 1.033 130 R CA -0.524 55.142 56.100 -0.724 0.000 0.887 130 R CB 0.210 30.189 30.300 -0.536 0.000 1.057 130 R HN 0.583 nan 8.270 nan 0.000 0.455 131 L N 4.383 125.434 121.223 -0.287 0.000 2.326 131 L HA 0.217 4.557 4.340 0.000 0.000 0.278 131 L C 0.657 177.572 176.870 0.075 0.000 1.092 131 L CA -0.626 54.179 54.840 -0.059 0.000 0.810 131 L CB 1.294 43.304 42.059 -0.082 0.000 1.153 131 L HN 0.785 nan 8.230 nan 0.000 0.439 132 H N -0.010 119.025 119.070 -0.059 0.000 2.535 132 H HA 0.221 4.777 4.556 0.000 0.000 0.273 132 H C -0.276 175.064 175.328 0.020 0.000 0.983 132 H CA 0.314 56.362 56.048 0.001 0.000 1.238 132 H CB 0.216 29.984 29.762 0.011 0.000 1.412 132 H HN 0.480 nan 8.280 nan 0.000 0.562 133 D N -2.495 117.972 120.400 0.113 0.000 2.808 133 D HA 0.379 5.019 4.640 0.000 0.000 0.294 133 D C -0.031 176.290 176.300 0.034 0.000 1.278 133 D CA 0.608 54.650 54.000 0.070 0.000 0.756 133 D CB 1.556 42.401 40.800 0.076 0.000 1.271 133 D HN 0.399 nan 8.370 nan 0.000 0.425 134 G N -0.025 108.791 108.800 0.026 0.000 2.685 134 G HA2 -0.115 3.845 3.960 0.000 0.000 0.387 134 G HA3 -0.115 3.845 3.960 0.000 0.000 0.387 134 G C -0.664 174.239 174.900 0.004 0.000 1.324 134 G CA -0.324 44.781 45.100 0.009 0.000 0.878 134 G HN 0.520 nan 8.290 nan 0.000 0.527 135 I N 1.527 122.093 120.570 -0.007 0.000 2.395 135 I HA 0.539 4.709 4.170 0.000 0.000 0.289 135 I C 0.968 177.074 176.117 -0.019 0.000 1.023 135 I CA 0.118 61.412 61.300 -0.009 0.000 1.350 135 I CB 1.110 39.100 38.000 -0.016 0.000 1.409 135 I HN 0.999 nan 8.210 nan 0.000 0.507 136 A N 4.723 127.535 122.820 -0.012 0.000 2.386 136 A HA 0.418 4.738 4.320 0.000 0.000 0.308 136 A C 0.346 177.917 177.584 -0.021 0.000 1.128 136 A CA -0.617 51.399 52.037 -0.035 0.000 0.789 136 A CB 1.078 20.056 19.000 -0.037 0.000 1.325 136 A HN 0.695 nan 8.150 nan 0.000 0.437 137 D N 0.065 120.414 120.400 -0.086 0.000 2.097 137 D HA -0.053 4.587 4.640 0.000 0.000 0.195 137 D C 0.291 176.607 176.300 0.028 0.000 0.989 137 D CA 1.843 55.770 54.000 -0.122 0.000 0.827 137 D CB -0.037 40.461 40.800 -0.503 0.000 0.966 137 D HN 0.496 nan 8.370 nan 0.000 0.456 138 I N 1.669 122.251 120.570 0.021 0.000 2.405 138 I HA 0.140 4.310 4.170 0.000 0.000 0.280 138 I C -0.281 175.920 176.117 0.140 0.000 1.027 138 I CA -0.425 60.950 61.300 0.125 0.000 1.161 138 I CB 1.213 39.268 38.000 0.093 0.000 1.300 138 I HN -0.290 nan 8.210 nan 0.000 0.463 139 M N 7.142 126.837 119.600 0.158 0.000 2.084 139 M HA 0.455 4.935 4.480 0.000 0.000 0.351 139 M C -0.360 176.046 176.300 0.177 0.000 1.240 139 M CA -0.124 55.269 55.300 0.156 0.000 1.083 139 M CB 0.964 33.666 32.600 0.171 0.000 1.593 139 M HN 0.418 nan 8.290 nan 0.000 0.463 140 I N 3.208 123.845 120.570 0.112 0.000 2.354 140 I HA 0.376 4.546 4.170 0.000 0.000 0.292 140 I C 0.209 176.328 176.117 0.002 0.000 0.989 140 I CA -0.210 61.118 61.300 0.047 0.000 1.188 140 I CB 1.481 39.375 38.000 -0.176 0.000 1.342 140 I HN 0.741 nan 8.210 nan 0.000 0.457 141 S N 5.030 120.734 115.700 0.006 0.000 2.651 141 S HA 0.705 5.175 4.470 0.000 0.000 0.279 141 S C -1.034 173.419 174.600 -0.246 0.000 1.148 141 S CA -0.828 57.337 58.200 -0.058 0.000 0.837 141 S CB 1.831 65.051 63.200 0.034 0.000 1.138 141 S HN 0.271 nan 8.310 nan 0.000 0.478 142 F N 0.310 120.294 119.950 0.056 0.000 2.482 142 F HA 0.815 5.343 4.527 0.000 0.000 0.331 142 F C 0.884 176.713 175.800 0.047 0.000 1.115 142 F CA 0.037 58.057 58.000 0.033 0.000 0.955 142 F CB 2.311 41.295 39.000 -0.027 0.000 1.136 142 F HN 1.102 nan 8.300 nan 0.000 0.452 143 G N 3.040 111.956 108.800 0.193 0.000 2.682 143 G HA2 0.728 4.688 3.960 0.000 0.000 0.290 143 G HA3 0.728 4.688 3.960 0.000 0.000 0.290 143 G C -2.075 172.975 174.900 0.250 0.000 1.425 143 G CA -0.630 44.583 45.100 0.187 0.000 0.807 143 G HN 0.301 nan 8.290 nan 0.000 0.482 144 I N 0.586 121.332 120.570 0.293 0.000 2.785 144 I HA 0.474 4.644 4.170 0.000 0.000 0.302 144 I C 0.736 177.088 176.117 0.392 0.000 1.069 144 I CA -0.676 60.826 61.300 0.336 0.000 1.045 144 I CB 1.857 39.987 38.000 0.217 0.000 1.236 144 I HN 0.711 nan 8.210 nan 0.000 0.429 145 K N 2.164 122.809 120.400 0.409 0.000 1.691 145 K HA -0.239 4.081 4.320 0.000 0.000 0.123 145 K C 0.018 176.825 176.600 0.345 0.000 1.045 145 K CA 1.327 57.807 56.287 0.321 0.000 0.330 145 K CB -0.956 31.668 32.500 0.206 0.000 0.652 145 K HN 0.591 nan 8.250 nan 0.000 0.869 146 E N 2.968 123.290 120.200 0.202 0.000 2.217 146 E HA 0.049 4.399 4.350 0.000 0.000 0.279 146 E C 0.864 177.540 176.600 0.128 0.000 1.068 146 E CA 0.301 56.753 56.400 0.085 0.000 0.882 146 E CB 0.092 29.818 29.700 0.044 0.000 1.039 146 E HN 0.594 nan 8.360 nan 0.000 0.418 147 H N 1.207 120.298 119.070 0.035 0.000 2.885 147 H HA 0.321 4.877 4.556 0.000 0.000 0.254 147 H C 0.737 176.065 175.328 0.001 0.000 1.185 147 H CA 0.051 56.116 56.048 0.028 0.000 1.029 147 H CB 0.652 30.435 29.762 0.035 0.000 1.743 147 H HN 0.632 nan 8.280 nan 0.000 0.632 148 G N 1.370 110.032 108.800 -0.229 0.000 2.148 148 G HA2 -0.179 3.782 3.960 0.000 0.000 0.157 148 G HA3 -0.179 3.782 3.960 0.000 0.000 0.157 148 G C -0.728 174.047 174.900 -0.207 0.000 1.012 148 G CA 0.040 45.066 45.100 -0.124 0.000 0.677 148 G HN 0.756 nan 8.290 nan 0.000 0.506 149 D N -1.802 118.378 120.400 -0.366 0.000 2.838 149 D HA 0.468 5.108 4.640 0.000 0.000 0.334 149 D C 0.246 176.302 176.300 -0.406 0.000 1.315 149 D CA -1.091 52.667 54.000 -0.404 0.000 0.917 149 D CB -0.225 40.510 40.800 -0.108 0.000 1.435 149 D HN -0.046 nan 8.370 nan 0.000 0.517 150 F N -0.979 118.758 119.950 -0.355 0.000 2.693 150 F HA 0.216 4.743 4.527 0.000 0.000 0.303 150 F C -0.059 175.195 175.800 -0.910 0.000 1.143 150 F CA -0.314 57.292 58.000 -0.657 0.000 1.389 150 F CB 0.097 38.643 39.000 -0.757 0.000 1.060 150 F HN 0.119 nan 8.300 nan 0.000 0.535 151 Y N 0.298 120.539 120.300 -0.099 0.000 2.470 151 Y HA 0.302 4.852 4.550 0.000 0.000 0.352 151 Y C -2.555 173.220 175.900 -0.208 0.000 0.967 151 Y CA -4.058 53.900 58.100 -0.236 0.000 1.121 151 Y CB -1.010 37.111 38.460 -0.565 0.000 1.149 151 Y HN -0.129 nan 8.280 nan 0.000 0.641 152 P HA -0.005 nan 4.420 nan 0.000 0.269 152 P C -0.171 177.171 177.300 0.071 0.000 1.215 152 P CA 0.199 63.322 63.100 0.038 0.000 0.780 152 P CB 1.133 32.850 31.700 0.028 0.000 0.898 153 F N 1.178 121.355 119.950 0.379 0.000 2.352 153 F HA 0.156 4.684 4.527 0.000 0.000 0.304 153 F C 1.563 177.461 175.800 0.163 0.000 1.215 153 F CA 0.153 58.294 58.000 0.236 0.000 1.121 153 F CB 0.024 39.128 39.000 0.172 0.000 1.329 153 F HN 0.306 nan 8.300 nan 0.000 0.528 154 D N -1.167 119.458 120.400 0.376 0.000 2.623 154 D HA 0.372 5.012 4.640 0.000 0.000 0.252 154 D C 0.683 177.081 176.300 0.163 0.000 1.294 154 D CA 0.188 54.317 54.000 0.215 0.000 0.824 154 D CB -0.038 40.864 40.800 0.169 0.000 1.070 154 D HN 0.759 nan 8.370 nan 0.000 0.487 155 G N 1.102 110.007 108.800 0.176 0.000 2.645 155 G HA2 -0.223 3.737 3.960 0.000 0.000 0.239 155 G HA3 -0.223 3.737 3.960 0.000 0.000 0.239 155 G C -2.554 172.392 174.900 0.075 0.000 1.331 155 G CA -0.839 44.330 45.100 0.114 0.000 0.890 155 G HN 0.268 nan 8.290 nan 0.000 0.572 156 P HA 0.364 nan 4.420 nan 0.000 0.264 156 P C 0.607 177.921 177.300 0.023 0.000 1.183 156 P CA 1.734 64.845 63.100 0.017 0.000 0.763 156 P CB 1.002 32.705 31.700 0.005 0.000 0.807 157 S N 2.055 117.765 115.700 0.016 0.000 3.795 157 S HA -0.019 4.452 4.470 0.000 0.000 0.639 157 S C 0.961 175.594 174.600 0.055 0.000 2.014 157 S CA 1.543 59.764 58.200 0.036 0.000 2.183 157 S CB -1.577 61.635 63.200 0.020 0.000 0.328 157 S HN 1.176 nan 8.310 nan 0.000 1.794 158 G N 0.526 109.362 108.800 0.061 0.000 2.565 158 G HA2 -0.243 3.717 3.960 0.000 0.000 0.295 158 G HA3 -0.243 3.717 3.960 0.000 0.000 0.295 158 G C -0.280 174.665 174.900 0.075 0.000 1.165 158 G CA 0.299 45.442 45.100 0.071 0.000 0.977 158 G HN 1.589 nan 8.290 nan 0.000 0.546 159 L N 1.675 122.971 121.223 0.123 0.000 2.456 159 L HA 0.443 4.783 4.340 0.000 0.000 0.272 159 L C 1.745 178.654 176.870 0.065 0.000 1.189 159 L CA 0.823 55.765 54.840 0.170 0.000 0.846 159 L CB 0.910 43.188 42.059 0.364 0.000 1.111 159 L HN 0.537 nan 8.230 nan 0.000 0.475 160 L N 1.525 122.743 121.223 -0.007 0.000 2.526 160 L HA 0.682 5.023 4.340 0.000 0.000 0.210 160 L C 0.633 177.510 176.870 0.013 0.000 1.048 160 L CA 0.326 55.064 54.840 -0.170 0.000 0.852 160 L CB -0.241 41.505 42.059 -0.522 0.000 1.128 160 L HN 0.695 nan 8.230 nan 0.000 0.482 161 A N -0.442 122.433 122.820 0.091 0.000 2.515 161 A HA 0.644 4.964 4.320 0.000 0.000 0.292 161 A C -1.742 175.883 177.584 0.068 0.000 1.065 161 A CA -0.536 51.493 52.037 -0.013 0.000 0.641 161 A CB 0.883 19.669 19.000 -0.357 0.000 1.306 161 A HN 0.355 nan 8.150 nan 0.000 0.441 162 H N -1.155 117.817 119.070 -0.163 0.000 3.094 162 H HA 0.825 5.381 4.556 0.000 0.000 0.346 162 H C -0.851 174.155 175.328 -0.537 0.000 1.238 162 H CA -0.278 55.585 56.048 -0.309 0.000 1.209 162 H CB 1.115 30.660 29.762 -0.362 0.000 1.911 162 H HN 1.759 nan 8.280 nan 0.000 0.540 163 A N 1.829 124.390 122.820 -0.431 0.000 2.423 163 A HA 0.691 5.011 4.320 0.000 0.000 0.304 163 A C -1.682 175.527 177.584 -0.626 0.000 1.104 163 A CA -0.768 50.998 52.037 -0.453 0.000 0.757 163 A CB 1.475 20.451 19.000 -0.041 0.000 1.313 163 A HN 0.374 nan 8.150 nan 0.000 0.423 164 F N 1.517 121.373 119.950 -0.157 0.000 2.422 164 F HA 0.520 5.047 4.527 0.000 0.000 0.333 164 F C -1.781 173.956 175.800 -0.104 0.000 1.095 164 F CA -2.225 55.660 58.000 -0.191 0.000 1.038 164 F CB 1.535 40.426 39.000 -0.181 0.000 1.156 164 F HN 0.320 nan 8.300 nan 0.000 0.483 165 P HA 0.124 nan 4.420 nan 0.000 0.272 165 P C -2.698 174.490 177.300 -0.186 0.000 1.240 165 P CA -1.372 61.682 63.100 -0.075 0.000 0.791 165 P CB 0.052 31.491 31.700 -0.434 0.000 0.978 166 P HA 0.112 nan 4.420 nan 0.000 0.265 166 P C 0.443 177.303 177.300 -0.733 0.000 1.167 166 P CA 1.519 63.972 63.100 -1.078 0.000 0.760 166 P CB -0.214 30.869 31.700 -1.029 0.000 0.783 167 G N 2.022 110.302 108.800 -0.867 0.000 2.368 167 G HA2 0.202 4.162 3.960 0.000 0.000 0.302 167 G HA3 0.202 4.162 3.960 0.000 0.000 0.302 167 G C -3.306 171.534 174.900 -0.099 0.000 1.329 167 G CA -0.875 44.028 45.100 -0.329 0.000 0.935 167 G HN 0.400 nan 8.290 nan 0.000 0.590 168 P HA 0.243 nan 4.420 nan 0.000 0.274 168 P C 0.899 178.193 177.300 -0.010 0.000 1.246 168 P CA 0.724 63.835 63.100 0.019 0.000 0.795 168 P CB 0.815 32.511 31.700 -0.008 0.000 1.006 169 N N 0.059 118.740 118.700 -0.031 0.000 1.414 169 N HA -0.395 4.345 4.740 0.000 0.000 0.142 169 N C 0.962 176.408 175.510 -0.106 0.000 0.587 169 N CA 2.031 55.002 53.050 -0.132 0.000 1.068 169 N CB -2.467 35.872 38.487 -0.247 0.000 1.317 169 N HN 0.336 nan 8.380 nan 0.000 0.463 170 Y N 1.485 121.677 120.300 -0.179 0.000 2.403 170 Y HA 0.181 4.732 4.550 0.000 0.000 0.291 170 Y C 2.038 177.777 175.900 -0.269 0.000 1.143 170 Y CA 0.786 58.667 58.100 -0.364 0.000 1.257 170 Y CB -0.909 37.071 38.460 -0.799 0.000 0.984 170 Y HN 0.611 nan 8.280 nan 0.000 0.550 171 G N -0.472 108.336 108.800 0.012 0.000 2.272 171 G HA2 0.347 4.307 3.960 0.000 0.000 0.247 171 G HA3 0.347 4.307 3.960 0.000 0.000 0.247 171 G C 1.123 176.166 174.900 0.238 0.000 1.272 171 G CA 0.490 45.623 45.100 0.057 0.000 0.921 171 G HN 0.641 nan 8.290 nan 0.000 0.495 172 G N 2.591 111.584 108.800 0.322 0.000 2.308 172 G HA2 -0.259 3.701 3.960 0.000 0.000 0.221 172 G HA3 -0.259 3.701 3.960 0.000 0.000 0.221 172 G C 0.290 175.407 174.900 0.362 0.000 1.032 172 G CA 0.197 45.612 45.100 0.526 0.000 0.623 172 G HN 0.801 nan 8.290 nan 0.000 0.506 173 D N 1.549 122.150 120.400 0.335 0.000 2.449 173 D HA 0.520 5.160 4.640 0.000 0.000 0.236 173 D C 0.557 176.923 176.300 0.109 0.000 1.149 173 D CA 1.313 55.468 54.000 0.258 0.000 0.878 173 D CB 1.094 42.078 40.800 0.307 0.000 1.198 173 D HN 1.025 nan 8.370 nan 0.000 0.446 174 A N 2.296 125.142 122.820 0.042 0.000 2.343 174 A HA 0.470 4.790 4.320 0.000 0.000 0.308 174 A C -1.029 176.462 177.584 -0.155 0.000 1.092 174 A CA -0.652 51.300 52.037 -0.142 0.000 0.751 174 A CB 0.707 19.761 19.000 0.089 0.000 1.203 174 A HN 0.669 nan 8.150 nan 0.000 0.452 175 H N 1.221 119.965 119.070 -0.544 0.000 2.505 175 H HA 0.507 5.063 4.556 0.000 0.000 0.338 175 H C -1.452 173.484 175.328 -0.653 0.000 1.057 175 H CA -0.399 55.376 56.048 -0.455 0.000 1.202 175 H CB 1.575 31.099 29.762 -0.395 0.000 1.466 175 H HN 0.598 nan 8.280 nan 0.000 0.499 176 F N 1.165 120.937 119.950 -0.296 0.000 2.443 176 F HA 0.095 4.622 4.527 0.000 0.000 0.335 176 F C 0.571 176.110 175.800 -0.434 0.000 1.104 176 F CA -0.936 56.789 58.000 -0.459 0.000 1.013 176 F CB 1.183 39.607 39.000 -0.961 0.000 1.136 176 F HN 0.504 nan 8.300 nan 0.000 0.470 177 D N 2.329 122.467 120.400 -0.437 0.000 2.346 177 D HA -0.028 4.612 4.640 0.000 0.000 0.260 177 D C 0.170 176.602 176.300 0.219 0.000 1.252 177 D CA 0.348 53.904 54.000 -0.740 0.000 0.895 177 D CB 0.586 40.900 40.800 -0.810 0.000 1.097 177 D HN 0.471 nan 8.370 nan 0.000 0.489 178 D N 2.564 123.077 120.400 0.187 0.000 2.370 178 D HA -0.013 4.627 4.640 0.000 0.000 0.230 178 D C 0.095 176.514 176.300 0.199 0.000 1.143 178 D CA 0.004 54.209 54.000 0.342 0.000 0.834 178 D CB 0.391 41.352 40.800 0.267 0.000 0.944 178 D HN 0.366 nan 8.370 nan 0.000 0.504 179 D N -0.227 120.243 120.400 0.117 0.000 2.398 179 D HA 0.037 4.677 4.640 0.000 0.000 0.210 179 D C 0.379 176.682 176.300 0.004 0.000 1.094 179 D CA 0.163 54.201 54.000 0.062 0.000 0.839 179 D CB 0.911 41.749 40.800 0.063 0.000 0.963 179 D HN 0.182 nan 8.370 nan 0.000 0.506 180 E N -0.055 120.130 120.200 -0.025 0.000 2.254 180 E HA 0.360 4.710 4.350 0.000 0.000 0.258 180 E C -0.143 176.244 176.600 -0.354 0.000 1.033 180 E CA -0.319 55.947 56.400 -0.224 0.000 0.893 180 E CB 1.082 30.531 29.700 -0.418 0.000 1.204 180 E HN -0.200 nan 8.360 nan 0.000 0.425 181 T N 1.014 115.286 114.554 -0.469 0.000 2.771 181 T HA 0.406 4.756 4.350 0.000 0.000 0.281 181 T C -0.793 173.586 174.700 -0.535 0.000 0.982 181 T CA -0.532 61.353 62.100 -0.359 0.000 0.978 181 T CB 0.258 68.992 68.868 -0.224 0.000 0.930 181 T HN 0.210 nan 8.240 nan 0.000 0.447 182 W N 1.518 122.818 121.300 0.001 0.000 2.606 182 W HA 0.647 5.307 4.660 0.000 0.000 0.332 182 W C 0.524 177.023 176.519 -0.034 0.000 1.052 182 W CA -0.604 56.745 57.345 0.007 0.000 1.223 182 W CB 1.658 31.111 29.460 -0.012 0.000 1.383 182 W HN 0.551 nan 8.180 nan 0.000 0.524 183 T N -0.235 114.424 114.554 0.174 0.000 2.841 183 T HA 0.373 4.723 4.350 0.000 0.000 0.296 183 T C 0.259 175.014 174.700 0.092 0.000 1.166 183 T CA -0.670 61.480 62.100 0.084 0.000 1.007 183 T CB 1.127 70.013 68.868 0.029 0.000 1.253 183 T HN 0.339 nan 8.240 nan 0.000 0.511 184 S N 1.019 116.748 115.700 0.049 0.000 2.582 184 S HA 0.469 4.939 4.470 0.000 0.000 0.234 184 S C 0.544 175.170 174.600 0.043 0.000 0.961 184 S CA -0.543 57.682 58.200 0.042 0.000 0.953 184 S CB -0.112 63.090 63.200 0.004 0.000 0.800 184 S HN 0.500 nan 8.310 nan 0.000 0.471 185 S N 1.400 117.131 115.700 0.051 0.000 3.923 185 S HA 0.478 4.948 4.470 0.000 0.000 0.280 185 S C 0.694 175.329 174.600 0.059 0.000 1.070 185 S CA -0.079 58.146 58.200 0.041 0.000 1.300 185 S CB 0.633 63.842 63.200 0.015 0.000 1.322 185 S HN 0.452 nan 8.310 nan 0.000 0.762 186 S N -0.506 115.213 115.700 0.033 0.000 2.629 186 S HA 0.349 4.819 4.470 0.000 0.000 0.236 186 S C -0.270 174.322 174.600 -0.014 0.000 1.010 186 S CA -0.256 57.965 58.200 0.035 0.000 0.981 186 S CB -0.138 63.078 63.200 0.028 0.000 0.919 186 S HN 0.233 nan 8.310 nan 0.000 0.514 187 K N 2.994 123.375 120.400 -0.033 0.000 2.307 187 K HA 0.670 4.990 4.320 0.000 0.000 0.240 187 K C 0.743 177.270 176.600 -0.122 0.000 1.214 187 K CA 0.544 56.788 56.287 -0.071 0.000 1.149 187 K CB 0.123 32.591 32.500 -0.053 0.000 1.668 187 K HN 0.557 nan 8.250 nan 0.000 0.314 188 G N 0.187 108.865 108.800 -0.204 0.000 2.306 188 G HA2 -0.158 3.803 3.960 0.000 0.000 0.262 188 G HA3 -0.158 3.803 3.960 0.000 0.000 0.262 188 G C -1.521 173.118 174.900 -0.434 0.000 1.263 188 G CA -1.078 43.805 45.100 -0.362 0.000 1.088 188 G HN 0.200 nan 8.290 nan 0.000 0.489 189 Y N 1.649 121.716 120.300 -0.389 0.000 2.327 189 Y HA 0.443 4.993 4.550 0.000 0.000 0.336 189 Y C 1.054 176.943 175.900 -0.019 0.000 1.035 189 Y CA -0.461 57.389 58.100 -0.418 0.000 1.165 189 Y CB 1.268 39.254 38.460 -0.790 0.000 1.181 189 Y HN 0.522 nan 8.280 nan 0.000 0.494 190 N N 3.990 122.890 118.700 0.334 0.000 2.452 190 N HA -0.063 4.677 4.740 0.000 0.000 0.266 190 N C 0.665 176.406 175.510 0.384 0.000 1.175 190 N CA 0.059 53.308 53.050 0.331 0.000 0.945 190 N CB 0.921 39.607 38.487 0.332 0.000 1.063 190 N HN 0.799 nan 8.380 nan 0.000 0.472 191 L N 6.578 127.995 121.223 0.322 0.000 1.989 191 L HA -0.106 4.234 4.340 0.000 0.000 0.211 191 L C 1.971 178.889 176.870 0.080 0.000 1.071 191 L CA 1.710 56.663 54.840 0.188 0.000 0.749 191 L CB -1.098 40.908 42.059 -0.089 0.000 0.890 191 L HN 0.668 nan 8.230 nan 0.000 0.431 192 F N -0.159 119.768 119.950 -0.038 0.000 2.043 192 F HA -0.313 4.214 4.527 0.000 0.000 0.297 192 F C 2.113 177.903 175.800 -0.016 0.000 1.118 192 F CA 2.209 60.171 58.000 -0.064 0.000 1.202 192 F CB -0.787 38.184 39.000 -0.048 0.000 0.965 192 F HN 0.089 nan 8.300 nan 0.000 0.482 193 L N -0.431 120.622 121.223 -0.284 0.000 1.970 193 L HA -0.263 4.078 4.340 0.000 0.000 0.212 193 L C 2.482 179.289 176.870 -0.105 0.000 1.071 193 L CA 1.656 56.302 54.840 -0.323 0.000 0.751 193 L CB -1.089 40.972 42.059 0.003 0.000 0.889 193 L HN 0.074 nan 8.230 nan 0.000 0.432 194 V N 0.169 120.188 119.914 0.176 0.000 2.324 194 V HA -0.351 3.769 4.120 0.000 0.000 0.250 194 V C 2.739 178.917 176.094 0.140 0.000 1.060 194 V CA 1.968 64.421 62.300 0.255 0.000 1.042 194 V CB -1.014 31.082 31.823 0.454 0.000 0.650 194 V HN 0.530 nan 8.190 nan 0.000 0.450 195 A N -0.114 122.708 122.820 0.003 0.000 1.902 195 A HA -0.103 4.218 4.320 0.000 0.000 0.217 195 A C 2.428 179.521 177.584 -0.819 0.000 1.181 195 A CA 2.070 53.892 52.037 -0.357 0.000 0.623 195 A CB -0.821 17.944 19.000 -0.391 0.000 0.818 195 A HN 0.597 nan 8.150 nan 0.000 0.443 196 A N -1.079 121.391 122.820 -0.583 0.000 1.972 196 A HA -0.162 4.158 4.320 0.000 0.000 0.219 196 A C 1.991 179.597 177.584 0.036 0.000 1.169 196 A CA 2.155 53.961 52.037 -0.385 0.000 0.635 196 A CB -0.786 17.819 19.000 -0.658 0.000 0.810 196 A HN 0.783 nan 8.150 nan 0.000 0.446 197 H N -0.170 118.838 119.070 -0.104 0.000 2.276 197 H HA -0.059 4.497 4.556 0.000 0.000 0.301 197 H C 1.983 177.286 175.328 -0.042 0.000 1.073 197 H CA 1.821 57.871 56.048 0.004 0.000 1.311 197 H CB -0.005 29.763 29.762 0.011 0.000 1.379 197 H HN 0.336 nan 8.280 nan 0.000 0.494 198 E N 0.369 120.574 120.200 0.008 0.000 2.130 198 E HA -0.198 4.153 4.350 0.000 0.000 0.196 198 E C 2.374 179.070 176.600 0.160 0.000 0.998 198 E CA 1.092 57.517 56.400 0.042 0.000 0.806 198 E CB -0.560 29.104 29.700 -0.061 0.000 0.738 198 E HN 0.618 nan 8.360 nan 0.000 0.459 199 F N 0.419 120.348 119.950 -0.034 0.000 2.293 199 F HA -0.083 4.444 4.527 0.000 0.000 0.300 199 F C 2.431 178.128 175.800 -0.172 0.000 1.086 199 F CA 0.230 58.200 58.000 -0.051 0.000 1.375 199 F CB -0.261 38.676 39.000 -0.106 0.000 1.045 199 F HN 0.148 nan 8.300 nan 0.000 0.516 200 G N -0.186 108.562 108.800 -0.086 0.000 2.442 200 G HA2 -0.242 3.718 3.960 0.000 0.000 0.219 200 G HA3 -0.242 3.718 3.960 0.000 0.000 0.219 200 G C 1.281 175.971 174.900 -0.350 0.000 1.141 200 G CA 0.758 45.541 45.100 -0.529 0.000 0.763 200 G HN 0.347 nan 8.290 nan 0.000 0.554 201 H N 0.729 119.760 119.070 -0.065 0.000 2.363 201 H HA 0.040 4.596 4.556 0.000 0.000 0.301 201 H C 2.971 178.405 175.328 0.176 0.000 1.074 201 H CA 1.281 57.378 56.048 0.082 0.000 1.354 201 H CB -0.478 29.334 29.762 0.083 0.000 1.397 201 H HN 0.279 nan 8.280 nan 0.000 0.516 202 S N 0.709 116.580 115.700 0.285 0.000 2.419 202 S HA -0.060 4.410 4.470 0.000 0.000 0.235 202 S C 2.263 177.128 174.600 0.442 0.000 1.019 202 S CA 0.640 59.047 58.200 0.344 0.000 0.982 202 S CB -0.134 63.273 63.200 0.346 0.000 0.789 202 S HN 0.286 nan 8.310 nan 0.000 0.490 203 L N -0.205 121.195 121.223 0.294 0.000 2.446 203 L HA 0.210 4.550 4.340 0.000 0.000 0.219 203 L C 1.726 178.725 176.870 0.215 0.000 1.116 203 L CA 0.657 55.721 54.840 0.373 0.000 0.844 203 L CB -0.207 41.935 42.059 0.137 0.000 0.970 203 L HN 0.535 nan 8.230 nan 0.000 0.457 204 G N 0.063 108.927 108.800 0.105 0.000 2.183 204 G HA2 -0.155 3.805 3.960 0.000 0.000 0.168 204 G HA3 -0.155 3.805 3.960 0.000 0.000 0.168 204 G C -0.083 174.620 174.900 -0.328 0.000 1.008 204 G CA -0.651 44.485 45.100 0.060 0.000 0.677 204 G HN 0.092 nan 8.290 nan 0.000 0.498 205 L N 1.259 122.238 121.223 -0.406 0.000 2.289 205 L HA 0.578 4.918 4.340 0.000 0.000 0.285 205 L C 0.398 176.850 176.870 -0.697 0.000 1.049 205 L CA -0.817 53.702 54.840 -0.534 0.000 0.804 205 L CB 1.349 43.175 42.059 -0.387 0.000 1.195 205 L HN 0.147 nan 8.230 nan 0.000 0.428 206 D N 0.460 120.418 120.400 -0.736 0.000 2.539 206 D HA 0.207 4.847 4.640 0.000 0.000 0.280 206 D C -0.264 176.032 176.300 -0.007 0.000 1.208 206 D CA -0.391 53.326 54.000 -0.472 0.000 1.088 206 D CB 0.610 41.149 40.800 -0.435 0.000 1.149 206 D HN 0.385 nan 8.370 nan 0.000 0.596 207 H N -0.592 118.524 119.070 0.077 0.000 2.652 207 H HA 0.292 4.848 4.556 0.000 0.000 0.349 207 H C -0.036 175.367 175.328 0.125 0.000 1.099 207 H CA -0.403 55.725 56.048 0.134 0.000 1.417 207 H CB 0.987 30.833 29.762 0.140 0.000 1.457 207 H HN 0.040 nan 8.280 nan 0.000 0.568 208 S N 1.505 117.397 115.700 0.320 0.000 2.578 208 S HA 0.118 4.588 4.470 0.000 0.000 0.283 208 S C 0.848 175.634 174.600 0.310 0.000 1.195 208 S CA -0.883 57.476 58.200 0.264 0.000 1.050 208 S CB 0.980 64.337 63.200 0.261 0.000 1.012 208 S HN 0.694 nan 8.310 nan 0.000 0.511 209 K N 1.238 121.769 120.400 0.218 0.000 2.404 209 K HA 0.102 4.422 4.320 0.000 0.000 0.194 209 K C -0.283 176.421 176.600 0.174 0.000 1.023 209 K CA 0.025 56.452 56.287 0.234 0.000 1.094 209 K CB 0.154 32.731 32.500 0.128 0.000 0.841 209 K HN 0.530 nan 8.250 nan 0.000 0.523 210 D N 2.116 122.578 120.400 0.104 0.000 2.422 210 D HA 0.040 4.680 4.640 0.000 0.000 0.227 210 D C -1.589 174.530 176.300 -0.302 0.000 1.190 210 D CA -2.290 51.680 54.000 -0.050 0.000 0.905 210 D CB 1.281 42.083 40.800 0.003 0.000 1.034 210 D HN -0.023 nan 8.370 nan 0.000 0.507 211 P HA -0.111 nan 4.420 nan 0.000 0.222 211 P C 1.113 177.946 177.300 -0.778 0.000 1.142 211 P CA 0.661 62.809 63.100 -1.586 0.000 0.788 211 P CB 0.304 31.358 31.700 -1.077 0.000 0.767 212 G N -0.544 108.028 108.800 -0.380 0.000 2.683 212 G HA2 0.235 4.195 3.960 0.000 0.000 0.213 212 G HA3 0.235 4.195 3.960 0.000 0.000 0.213 212 G C 0.747 175.577 174.900 -0.117 0.000 1.142 212 G CA 0.368 45.346 45.100 -0.204 0.000 0.793 212 G HN 0.477 nan 8.290 nan 0.000 0.534 213 A N -0.009 122.762 122.820 -0.083 0.000 2.386 213 A HA 0.514 4.834 4.320 0.000 0.000 0.248 213 A C 1.389 179.024 177.584 0.085 0.000 1.082 213 A CA -0.440 51.619 52.037 0.037 0.000 0.789 213 A CB 0.646 19.713 19.000 0.112 0.000 1.025 213 A HN 0.277 nan 8.150 nan 0.000 0.490 214 L N 1.040 122.328 121.223 0.110 0.000 2.093 214 L HA -0.091 4.249 4.340 0.000 0.000 0.208 214 L C 1.407 178.469 176.870 0.320 0.000 1.085 214 L CA 1.114 56.034 54.840 0.133 0.000 0.755 214 L CB -0.108 41.995 42.059 0.075 0.000 0.904 214 L HN 0.681 nan 8.230 nan 0.000 0.435 215 M N -0.347 119.461 119.600 0.345 0.000 2.691 215 M HA -0.008 4.472 4.480 0.000 0.000 0.227 215 M C 0.392 176.959 176.300 0.444 0.000 1.120 215 M CA 0.064 55.606 55.300 0.403 0.000 1.034 215 M CB -1.649 31.088 32.600 0.229 0.000 1.675 215 M HN 0.086 nan 8.290 nan 0.000 0.514 216 F N 3.832 123.859 119.950 0.129 0.000 2.545 216 F HA 0.058 4.585 4.527 0.000 0.000 0.348 216 F C -1.047 174.669 175.800 -0.140 0.000 1.163 216 F CA -1.388 56.612 58.000 -0.001 0.000 1.331 216 F CB 0.925 39.903 39.000 -0.037 0.000 1.138 216 F HN 0.043 nan 8.300 nan 0.000 0.602 217 P HA 0.056 nan 4.420 nan 0.000 0.249 217 P C -0.432 176.564 177.300 -0.506 0.000 1.229 217 P CA 1.008 63.605 63.100 -0.839 0.000 0.788 217 P CB -0.013 31.142 31.700 -0.908 0.000 1.072 218 I N -0.279 119.997 120.570 -0.491 0.000 2.436 218 I HA 0.268 4.438 4.170 0.000 0.000 0.289 218 I C -0.166 175.944 176.117 -0.012 0.000 1.010 218 I CA -1.495 59.682 61.300 -0.206 0.000 1.098 218 I CB 1.606 39.483 38.000 -0.205 0.000 1.266 218 I HN -0.214 nan 8.210 nan 0.000 0.434 219 Y N 6.727 126.981 120.300 -0.075 0.000 2.377 219 Y HA 0.472 5.022 4.550 0.000 0.000 0.330 219 Y C 0.410 176.342 175.900 0.053 0.000 1.108 219 Y CA 0.109 58.204 58.100 -0.008 0.000 1.308 219 Y CB 0.760 39.260 38.460 0.066 0.000 1.216 219 Y HN 0.743 nan 8.280 nan 0.000 0.518 231 D N 0.258 120.678 120.400 0.034 0.000 2.170 231 D HA -0.260 4.380 4.640 0.000 0.000 0.193 231 D C 1.233 177.583 176.300 0.085 0.000 1.004 231 D CA 2.225 56.257 54.000 0.053 0.000 0.860 231 D CB 0.050 40.876 40.800 0.044 0.000 0.931 231 D HN 0.559 nan 8.370 nan 0.000 0.448 232 D N -0.682 119.778 120.400 0.101 0.000 2.178 232 D HA -0.134 4.507 4.640 0.000 0.000 0.201 232 D C 1.275 177.681 176.300 0.176 0.000 0.980 232 D CA 1.176 55.277 54.000 0.168 0.000 0.842 232 D CB -0.085 40.811 40.800 0.160 0.000 0.948 232 D HN 0.279 nan 8.370 nan 0.000 0.472 233 D N -0.575 119.919 120.400 0.157 0.000 2.289 233 D HA -0.053 4.587 4.640 0.000 0.000 0.207 233 D C 2.131 178.558 176.300 0.213 0.000 0.966 233 D CA 0.231 54.367 54.000 0.225 0.000 0.868 233 D CB 0.385 41.372 40.800 0.312 0.000 0.943 233 D HN 0.197 nan 8.370 nan 0.000 0.514 234 V N 1.805 121.799 119.914 0.132 0.000 2.307 234 V HA -0.222 3.898 4.120 0.000 0.000 0.245 234 V C 2.571 178.678 176.094 0.022 0.000 1.045 234 V CA 1.378 63.744 62.300 0.110 0.000 1.024 234 V CB -0.278 31.592 31.823 0.078 0.000 0.651 234 V HN 0.123 nan 8.190 nan 0.000 0.449 235 Q N 0.476 120.260 119.800 -0.026 0.000 1.993 235 Q HA -0.142 4.199 4.340 0.000 0.000 0.202 235 Q C 2.446 178.114 176.000 -0.553 0.000 0.984 235 Q CA 2.029 57.754 55.803 -0.130 0.000 0.837 235 Q CB -1.302 27.481 28.738 0.077 0.000 0.902 235 Q HN 0.617 nan 8.270 nan 0.000 0.423 236 G N 1.400 109.612 108.800 -0.980 0.000 2.513 236 G HA2 -0.292 3.669 3.960 0.000 0.000 0.219 236 G HA3 -0.292 3.669 3.960 0.000 0.000 0.219 236 G C 1.523 176.068 174.900 -0.593 0.000 1.160 236 G CA 1.106 45.372 45.100 -1.391 0.000 0.767 236 G HN 0.309 nan 8.290 nan 0.000 0.571 237 I N 0.400 120.816 120.570 -0.257 0.000 2.233 237 I HA -0.055 4.115 4.170 0.000 0.000 0.243 237 I C 2.873 178.952 176.117 -0.062 0.000 1.093 237 I CA 1.326 62.558 61.300 -0.113 0.000 1.380 237 I CB -0.321 37.757 38.000 0.130 0.000 1.067 237 I HN 0.241 nan 8.210 nan 0.000 0.413 238 Q N -0.375 119.407 119.800 -0.031 0.000 2.226 238 Q HA -0.171 4.169 4.340 0.000 0.000 0.204 238 Q C 2.260 178.221 176.000 -0.065 0.000 0.975 238 Q CA 1.631 57.438 55.803 0.006 0.000 0.866 238 Q CB -0.254 28.499 28.738 0.025 0.000 0.915 238 Q HN 0.683 nan 8.270 nan 0.000 0.440 239 S N -0.103 115.494 115.700 -0.171 0.000 2.442 239 S HA -0.103 4.368 4.470 0.000 0.000 0.236 239 S C 1.717 176.224 174.600 -0.156 0.000 1.007 239 S CA 0.776 58.889 58.200 -0.144 0.000 0.965 239 S CB -0.135 62.947 63.200 -0.198 0.000 0.773 239 S HN 0.284 nan 8.310 nan 0.000 0.504 240 L N -1.641 119.421 121.223 -0.268 0.000 2.262 240 L HA 0.267 4.608 4.340 0.000 0.000 0.197 240 L C 1.625 178.243 176.870 -0.420 0.000 1.073 240 L CA 0.656 55.225 54.840 -0.451 0.000 0.800 240 L CB -0.252 41.311 42.059 -0.826 0.000 0.987 240 L HN 0.250 nan 8.230 nan 0.000 0.470 241 Y N 0.167 120.474 120.300 0.011 0.000 2.467 241 Y HA 0.482 5.032 4.550 0.000 0.000 0.250 241 Y C 1.294 177.211 175.900 0.029 0.000 1.155 241 Y CA -0.256 57.862 58.100 0.031 0.000 1.249 241 Y CB -0.328 38.162 38.460 0.050 0.000 1.146 241 Y HN 0.170 nan 8.280 nan 0.000 0.524 242 G N 1.646 110.515 108.800 0.115 0.000 2.877 242 G HA2 -0.221 3.739 3.960 0.000 0.000 0.279 242 G HA3 -0.221 3.739 3.960 0.000 0.000 0.279 242 G C -2.570 172.394 174.900 0.108 0.000 1.431 242 G CA -0.800 44.352 45.100 0.087 0.000 0.883 242 G HN 0.094 nan 8.290 nan 0.000 0.547 243 P HA 0.000 nan 4.420 nan 0.000 0.216 243 P CA 0.000 63.150 63.100 0.084 0.000 0.800 243 P CB 0.000 31.738 31.700 0.063 0.000 0.726